Using device 0 (rank 0, local rank 0, local size 2) : Tesla V100-PCIE-12GB
Using device 1 (rank 1, local rank 1, local size 2) : Tesla V100-PCIE-12GB
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on 1 cores, 2 groups
*******************************************************************************
You are running the GPU port of VASP! When publishing results obtained with
this version, please cite:
- M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096
- M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017
in addition to the usual required citations (see manual).
GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson.
*******************************************************************************
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Please note that VASP has recently been ported to GPU by means of |
| OpenACC. You are running the CUDA-C GPU-port of VASP, which is |
| deprecated and no longer actively developed, maintained, or |
| supported. In the near future, the CUDA-C GPU-port of VASP will be |
| dropped completely. We encourage you to switch to the OpenACC |
| GPU-port of VASP as soon as possible. |
| |
-----------------------------------------------------------------------------
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR SiPt
POSCAR found : 2 types and 288 ions
NWRITE = -1
NWRITE = -1
LDA part: xc-table for Pade appr. of Perdew
WARNING: The GPU port of VASP has been extensively
tested for: ALGO=Normal, Fast, and VeryFast.
Other algorithms may produce incorrect results or
yield suboptimal performance. Handle with care!
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| One of the lattice vectors is very long (>50 A), but AMIN is rather |
| large. This can spoil convergence since charge sloshing might occur |
| along the long lattice vector. If problems with convergence are |
| observed, try to decrease AMIN to a smaller value (e.g. 0.01). |
| Note: This warning only applies if the self-consistency cycle is |
| used. |
| |
-----------------------------------------------------------------------------
POSCAR, INCAR and KPOINTS ok, starting setup
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUFFT plans with grid size 196 x 28 x 40...
creating 32 CUFFT plans with grid size 196 x 28 x 40...
FFT: planning ...
WAVECAR not read
prediction of wavefunctions initialized - no I/O
######################################################################
entering main loop
N E dE d eps ncg rms rms(c)
RMM: 1 0.116178657928E+05 0.11618E+05 -0.37133E+05 1210 0.554E+02
RMM: 2 0.228392195907E+04 -0.93339E+04 -0.95724E+04 1210 0.173E+02
RMM: 3 -0.138912556900E+03 -0.24228E+04 -0.24800E+04 1210 0.875E+01
RMM: 4 -0.946382709468E+03 -0.80747E+03 -0.72019E+03 1210 0.544E+01
RMM: 5 -0.128617627254E+04 -0.33979E+03 -0.29700E+03 1210 0.305E+01
RMM: 6 -0.145476335333E+04 -0.16859E+03 -0.14449E+03 1210 0.223E+01
RMM: 7 -0.154072881140E+04 -0.85965E+02 -0.77900E+02 1210 0.146E+01
RMM: 8 -0.159131664056E+04 -0.50588E+02 -0.45051E+02 1210 0.114E+01
RMM: 9 -0.165895040533E+04 -0.67634E+02 -0.65580E+02 3281 0.798E+00
RMM: 10 -0.167464536009E+04 -0.15695E+02 -0.13516E+02 3315 0.246E+00
RMM: 11 -0.167895056724E+04 -0.43052E+01 -0.29433E+01 3546 0.966E-01
RMM: 12 -0.167997975579E+04 -0.10292E+01 -0.69749E+00 3532 0.407E-01 0.174E+02
RMM: 13 -0.166989841429E+05 -0.15019E+05 -0.56383E+03 4542 0.171E+02 0.163E+02
RMM: 14 -0.601710858787E+04 0.10682E+05 -0.34039E+03 4442 0.417E+01 0.160E+02
RMM: 15 -0.197212444125E+04 0.40450E+04 -0.15822E+03 4458 0.188E+01 0.137E+02
RMM: 16 -0.725969186517E+04 -0.52876E+04 -0.34089E+03 4506 0.653E+01 0.177E+02
RMM: 17 -0.356669965048E+04 0.36930E+04 -0.32831E+03 4480 0.323E+01 0.149E+02
RMM: 18 -0.485518473282E+04 -0.12885E+04 -0.19450E+03 4500 0.227E+01 0.142E+02
RMM: 19 -0.471128103649E+04 0.14390E+03 -0.15718E+03 4410 0.205E+01 0.227E+02
RMM: 20 -0.416656709823E+04 0.54471E+03 -0.19983E+03 4493 0.221E+01 0.124E+02
RMM: 21 -0.278655582900E+04 0.13800E+04 -0.51772E+02 4437 0.119E+01 0.141E+02
RMM: 22 -0.368384995608E+04 -0.89729E+03 -0.92359E+02 4514 0.171E+01 0.109E+02
RMM: 23 -0.279838558379E+04 0.88546E+03 -0.88121E+02 4464 0.159E+01 0.101E+02
RMM: 24 -0.298409427262E+04 -0.18571E+03 -0.62815E+02 4492 0.133E+01 0.878E+01
RMM: 25 -0.224611591119E+04 0.73798E+03 -0.53520E+02 4373 0.857E+00 0.105E+02
RMM: 26 -0.204151922084E+04 0.20460E+03 -0.33443E+02 4357 0.650E+00 0.770E+01
RMM: 27 -0.178979370924E+04 0.25173E+03 -0.19300E+02 4192 0.473E+00 0.824E+01
RMM: 28 -0.176326654129E+04 0.26527E+02 -0.61709E+01 3749 0.244E+00 0.625E+01
RMM: 29 -0.169208889189E+04 0.71178E+02 -0.24077E+01 3381 0.160E+00 0.605E+01
RMM: 30 -0.163745679475E+04 0.54632E+02 -0.31884E+01 3762 0.213E+00 0.481E+01
RMM: 31 -0.176640979777E+04 -0.12895E+03 -0.75629E+01 4021 0.316E+00 0.621E+01
RMM: 32 -0.170420047952E+04 0.62209E+02 -0.12118E+02 3972 0.343E+00 0.881E+01
RMM: 33 -0.170607361755E+04 -0.18731E+01 -0.12137E+02 4222 0.416E+00 0.569E+01
RMM: 34 -0.169842312146E+04 0.76505E+01 -0.38399E+01 3296 0.156E+00 0.595E+01
RMM: 35 -0.172695834872E+04 -0.28535E+02 -0.26725E+01 3304 0.837E-01 0.632E+01
RMM: 36 -0.172855904969E+04 -0.16007E+01 -0.13505E+01 3521 0.453E-01 0.649E+01
RMM: 37 -0.176267570097E+04 -0.34117E+02 -0.10416E+01 2959 0.478E-01 0.684E+01
RMM: 38 -0.172750363411E+04 0.35172E+02 -0.27319E+00 2955 0.387E-01 0.676E+01
RMM: 39 -0.171421560828E+04 0.13288E+02 -0.43025E+00 3750 0.706E-01 0.687E+01
RMM: 40 -0.173641630537E+04 -0.22201E+02 -0.56801E+00 3632 0.629E-01 0.715E+01
RMM: 41 -0.173820989187E+04 -0.17936E+01 -0.73004E+00 3889 0.878E-01 0.750E+01
RMM: 42 -0.177446616768E+04 -0.36256E+02 -0.13035E+01 3882 0.948E-01 0.763E+01
RMM: 43 -0.182562054231E+04 -0.51154E+02 -0.17589E+01 3851 0.943E-01 0.799E+01
RMM: 44 -0.180957154221E+04 0.16049E+02 -0.36586E+00 3404 0.537E-01 0.813E+01
RMM: 45 -0.176542160944E+04 0.44150E+02 -0.37649E+00 3858 0.751E-01 0.785E+01
RMM: 46 -0.177500608408E+04 -0.95845E+01 -0.66800E+00 3849 0.808E-01 0.778E+01
RMM: 47 -0.180882104448E+04 -0.33815E+02 -0.60104E+00 3534 0.615E-01 0.815E+01
RMM: 48 -0.177861478664E+04 0.30206E+02 -0.29606E+00 3381 0.522E-01 0.796E+01
RMM: 49 -0.176672773865E+04 0.11887E+02 -0.12609E+00 3253 0.418E-01 0.781E+01
RMM: 50 -0.177196471524E+04 -0.52370E+01 -0.57685E-01 3105 0.335E-01 0.796E+01
RMM: 51 -0.172272845289E+04 0.49236E+02 -0.26412E+00 3521 0.560E-01 0.750E+01
RMM: 52 -0.168660034902E+04 0.36128E+02 -0.24980E+00 3500 0.532E-01 0.705E+01
RMM: 53 -0.169017220875E+04 -0.35719E+01 -0.49720E-01 2877 0.256E-01 0.707E+01
RMM: 54 -0.168263273356E+04 0.75395E+01 -0.73054E-01 3307 0.356E-01 0.713E+01
RMM: 55 -0.166346377658E+04 0.19169E+02 -0.46958E-01 3018 0.244E-01 0.690E+01
RMM: 56 -0.165937441081E+04 0.40894E+01 -0.23016E-01 2883 0.203E-01 0.683E+01
RMM: 57 -0.164906191387E+04 0.10312E+02 -0.44852E-01 3395 0.275E-01 0.668E+01
RMM: 58 -0.163131306899E+04 0.17749E+02 -0.10256E+00 3665 0.417E-01 0.660E+01
RMM: 59 -0.161697514348E+04 0.14338E+02 -0.61041E-01 3491 0.356E-01 0.628E+01
RMM: 60 -0.160850751629E+04 0.84676E+01 -0.23187E-01 2999 0.195E-01 0.609E+01
RMM: 61 -0.160913914389E+04 -0.63163E+00 -0.29828E-02 3079 0.747E-02 0.611E+01
RMM: 62 -0.160991532280E+04 -0.77618E+00 -0.63480E-03 2673 0.409E-02 0.611E+01
RMM: 63 -0.159507149154E+04 0.14844E+02 -0.12693E+00 4447 0.522E-01 0.593E+01
RMM: 64 -0.159820895689E+04 -0.31375E+01 -0.21013E-01 4070 0.214E-01 0.604E+01
RMM: 65 -0.159778621672E+04 0.42274E+00 -0.17076E-02 2909 0.636E-02 0.602E+01
RMM: 66 -0.159522749488E+04 0.25587E+01 -0.30223E-02 3360 0.798E-02 0.595E+01
RMM: 67 -0.158422164959E+04 0.11006E+02 -0.35276E-01 4325 0.279E-01 0.569E+01
RMM: 68 -0.157077894353E+04 0.13443E+02 -0.85319E-01 4502 0.425E-01 0.519E+01
RMM: 69 -0.156260444692E+04 0.81745E+01 -0.23639E-01 4100 0.207E-01 0.482E+01
RMM: 70 -0.156132095865E+04 0.12835E+01 -0.38260E-02 3450 0.962E-02 0.478E+01
RMM: 71 -0.156090493599E+04 0.41602E+00 -0.41329E-03 2909 0.271E-02 0.476E+01
RMM: 72 -0.156030466923E+04 0.60027E+00 -0.31576E-03 2768 0.259E-02 0.472E+01
RMM: 73 -0.154272011811E+04 0.17585E+02 -0.14448E+00 4518 0.557E-01 0.307E+01
RMM: 74 -0.154848624718E+04 -0.57661E+01 -0.46403E-01 4523 0.367E-01 0.383E+01
RMM: 75 -0.154764262279E+04 0.84362E+00 -0.21772E-02 3704 0.866E-02 0.373E+01
RMM: 76 -0.154779184831E+04 -0.14923E+00 -0.27349E-02 3918 0.812E-02 0.376E+01
RMM: 77 -0.154768588248E+04 0.10597E+00 -0.13989E-02 3617 0.615E-02 0.374E+01
RMM: 78 -0.170466551079E+04 -0.15698E+03 -0.64686E+01 4522 0.352E+00 0.916E+01
RMM: 79 -0.156255050482E+04 0.14212E+03 -0.13647E+01 4542 0.182E+00 0.483E+01
RMM: 80 -0.156035994656E+04 0.21906E+01 -0.62215E-01 4534 0.384E-01 0.469E+01
RMM: 81 -0.155883088763E+04 0.15291E+01 -0.39690E-01 4556 0.307E-01 0.456E+01
RMM: 82 -0.155428292464E+04 0.45480E+01 -0.79453E-01 4554 0.447E-01 0.419E+01
RMM: 83 -0.153474936693E+04 0.19534E+02 -0.52657E+00 4554 0.112E+00 0.222E+01
RMM: 84 -0.153850606440E+04 -0.37567E+01 -0.10852E+00 4548 0.543E-01 0.274E+01
RMM: 85 -0.153983378911E+04 -0.13277E+01 -0.42502E-01 4545 0.322E-01 0.284E+01
RMM: 86 -0.154055129627E+04 -0.71751E+00 -0.67351E-01 4547 0.416E-01 0.289E+01
RMM: 87 -0.154012913527E+04 0.42216E+00 -0.30166E-01 4546 0.283E-01 0.283E+01
RMM: 88 -0.154190524905E+04 -0.17761E+01 -0.18409E+00 4548 0.721E-01 0.299E+01
RMM: 89 -0.154549836325E+04 -0.35931E+01 -0.83327E-01 4548 0.483E-01 0.333E+01
RMM: 90 -0.154543290817E+04 0.65455E-01 -0.38066E-01 4501 0.325E-01 0.329E+01
RMM: 91 -0.154270546976E+04 0.27274E+01 -0.29844E-01 4547 0.291E-01 0.296E+01
RMM: 92 -0.154050674534E+04 0.21987E+01 -0.32100E-01 4548 0.298E-01 0.267E+01
RMM: 93 -0.153273649077E+04 0.77703E+01 -0.24097E+00 4546 0.754E-01 0.156E+01
RMM: 94 -0.153408258416E+04 -0.13461E+01 -0.74218E-01 4545 0.450E-01 0.184E+01
RMM: 95 -0.153447187983E+04 -0.38930E+00 -0.25504E-01 4519 0.267E-01 0.190E+01
RMM: 96 -0.153436507001E+04 0.10681E+00 -0.87972E-02 4340 0.162E-01 0.186E+01
RMM: 97 -0.153398107043E+04 0.38400E+00 -0.16216E-01 4515 0.221E-01 0.178E+01
RMM: 98 -0.153357278482E+04 0.40829E+00 -0.15314E+00 4546 0.617E-01 0.175E+01
RMM: 99 -0.153224814988E+04 0.13246E+01 -0.54677E-01 4548 0.396E-01 0.153E+01
RMM: 100 -0.153208141443E+04 0.16674E+00 -0.22043E-01 4531 0.248E-01 0.151E+01
RMM: 101 -0.153230781734E+04 -0.22640E+00 -0.11720E-01 4408 0.179E-01 0.158E+01
RMM: 102 -0.153244797918E+04 -0.14016E+00 -0.23667E-02 3883 0.820E-02 0.161E+01
RMM: 103 -0.153122642757E+04 0.12216E+01 -0.14579E+00 4546 0.592E-01 0.111E+01
RMM: 104 -0.153022623921E+04 0.10002E+01 -0.55435E-01 4547 0.359E-01 0.113E+01
RMM: 105 -0.152958128253E+04 0.64496E+00 -0.12154E-01 4354 0.182E-01 0.950E+00
RMM: 106 -0.152909542336E+04 0.48586E+00 -0.10573E-01 4375 0.172E-01 0.840E+00
RMM: 107 -0.152891353961E+04 0.18188E+00 -0.53122E-02 4127 0.118E-01 0.790E+00
RMM: 108 -0.152924713963E+04 -0.33360E+00 -0.31541E-01 4441 0.282E-01 0.835E+00
RMM: 109 -0.152891423598E+04 0.33290E+00 -0.11053E-01 4278 0.172E-01 0.755E+00
RMM: 110 -0.152891150896E+04 0.27270E-02 -0.22843E-03 2813 0.258E-02 0.754E+00
RMM: 111 -0.152890711896E+04 0.43900E-02 -0.37396E-04 2800 0.963E-03 0.752E+00
RMM: 112 -0.152890063395E+04 0.64850E-02 -0.15890E-03 3389 0.214E-02 0.745E+00
RMM: 113 -0.152863338395E+04 0.26725E+00 -0.79691E-01 4544 0.472E-01 0.645E+00
RMM: 114 -0.152847005396E+04 0.16333E+00 -0.29491E-01 4544 0.290E-01 0.614E+00
RMM: 115 -0.152837294197E+04 0.97112E-01 -0.77356E-02 4540 0.149E-01 0.561E+00
RMM: 116 -0.152832773997E+04 0.45202E-01 -0.11050E-01 4538 0.170E-01 0.544E+00
RMM: 117 -0.152823917772E+04 0.88562E-01 -0.64786E-02 4538 0.131E-01 0.474E+00
RMM: 118 -0.152862846968E+04 -0.38929E+00 -0.72126E-01 4534 0.441E-01 0.642E+00
RMM: 119 -0.152857208033E+04 0.56389E-01 -0.69488E-01 4534 0.429E-01 0.563E+00
RMM: 120 -0.152818239785E+04 0.38968E+00 -0.31562E-01 4534 0.308E-01 0.310E+00
RMM: 121 -0.152813247097E+04 0.49927E-01 -0.12003E-01 4529 0.192E-01 0.260E+00
RMM: 122 -0.152810628272E+04 0.26188E-01 -0.30258E-02 4428 0.963E-02 0.206E+00
RMM: 123 -0.152808666359E+04 0.19619E-01 -0.75958E-02 4536 0.143E-01 0.154E+00
RMM: 124 -0.152805859638E+04 0.28067E-01 -0.32943E-02 4411 0.975E-02 0.704E-01
RMM: 125 -0.152806665034E+04 -0.80540E-02 -0.18348E-02 4322 0.725E-02 0.868E-01
RMM: 126 -0.152805626400E+04 0.10386E-01 -0.98399E-03 4130 0.537E-02 0.617E-01
RMM: 127 -0.152805311729E+04 0.31467E-02 -0.44742E-03 3786 0.366E-02 0.332E-01
RMM: 128 -0.152805291541E+04 0.20189E-03 -0.44539E-03 3788 0.361E-02 0.342E-01
RMM: 129 -0.152805143665E+04 0.14788E-02 -0.22336E-03 3498 0.260E-02 0.215E-01
RMM: 130 -0.152805118740E+04 0.24925E-03 -0.57383E-04 2769 0.143E-02 0.138E-01
RMM: 131 -0.152805097656E+04 0.21084E-03 -0.36164E-04 2642 0.112E-02 0.771E-02
RMM: 132 -0.152805091093E+04 0.65628E-04 -0.12099E-04 2398 0.727E-03 0.505E-02
RMM: 133 -0.152805090673E+04 0.42082E-05 -0.96711E-05 2384 0.605E-03
1 T= 1489. E= -.14728280E+04 F= -.15280509E+04 E0= -.15281209E+04 EK= 0.55223E+02 SP= 0.00E+00 SK= 0.10E-04
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
RMM: 1 -0.152584182839E+04 0.22091E+01 -0.28394E+02 2420 0.124E+01 0.403E+00
RMM: 2 -0.154005447075E+04 -0.14213E+02 -0.26856E+01 2426 0.480E+00 0.241E+01
RMM: 3 -0.152938314831E+04 0.10671E+02 -0.55803E+00 2474 0.162E+00 0.546E+00
RMM: 4 -0.152986655690E+04 -0.48341E+00 -0.17074E+00 2625 0.913E-01 0.864E+00
RMM: 5 -0.153374084134E+04 -0.38743E+01 -0.67383E-01 2554 0.464E-01 0.177E+01
RMM: 6 -0.152953214990E+04 0.42087E+01 -0.44758E-01 2516 0.398E-01 0.507E+00
RMM: 7 -0.152917606537E+04 0.35608E+00 -0.20855E-01 2470 0.281E-01 0.442E+00
RMM: 8 -0.152898155644E+04 0.19451E+00 -0.16849E-01 2541 0.241E-01 0.329E+00
RMM: 9 -0.152901006841E+04 -0.28512E-01 -0.22930E-01 2722 0.263E-01 0.388E+00
RMM: 10 -0.152981369926E+04 -0.80363E+00 -0.23866E-01 2842 0.232E-01 0.477E+00
RMM: 11 -0.152900874065E+04 0.80496E+00 -0.16074E-01 2730 0.203E-01 0.349E+00
RMM: 12 -0.152900221939E+04 0.65213E-02 -0.92260E-02 2583 0.176E-01 0.201E+00
RMM: 13 -0.152889874111E+04 0.10348E+00 -0.37500E-02 2458 0.128E-01 0.987E-01
RMM: 14 -0.152885488735E+04 0.43854E-01 -0.13407E-02 2492 0.731E-02 0.640E-01
RMM: 15 -0.152884266131E+04 0.12226E-01 -0.81252E-03 2638 0.441E-02 0.486E-01
RMM: 16 -0.152883478665E+04 0.78747E-02 -0.47753E-03 2622 0.332E-02 0.363E-01
RMM: 17 -0.152883292472E+04 0.18619E-02 -0.36605E-03 2655 0.300E-02 0.347E-01
RMM: 18 -0.152882944104E+04 0.34837E-02 -0.38647E-03 2805 0.295E-02 0.271E-01
RMM: 19 -0.152882862602E+04 0.81502E-03 -0.21661E-03 2619 0.244E-02 0.235E-01
RMM: 20 -0.152882785513E+04 0.77090E-03 -0.96227E-04 2587 0.176E-02 0.122E-01
RMM: 21 -0.152882779041E+04 0.64714E-04 -0.45343E-04 2610 0.121E-02 0.869E-02
RMM: 22 -0.152882776490E+04 0.25513E-04 -0.20308E-04 2479 0.865E-03 0.686E-02
RMM: 23 -0.152882774387E+04 0.21029E-04 -0.93462E-05 2279 0.602E-03 0.483E-02
RMM: 24 -0.152882771419E+04 0.29677E-04 -0.44966E-05 1884 0.402E-03 0.270E-02
RMM: 25 -0.152882771049E+04 0.36998E-05 -0.19618E-05 1394 0.276E-03
2 T= 1508. E= -.14728995E+04 F= -.15288277E+04 E0= -.15288930E+04 EK= 0.55939E+02 SP= -.10E-01 SK= 0.17E-04
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.152939078575E+04 -0.56307E+00 -0.12061E+01 2420 0.256E+00 0.167E+00
RMM: 2 -0.152960512217E+04 -0.21434E+00 -0.13193E+00 2450 0.908E-01 0.245E+00
RMM: 3 -0.153153108218E+04 -0.19260E+01 -0.53734E-01 2634 0.414E-01 0.112E+01
RMM: 4 -0.153486803187E+04 -0.33369E+01 -0.40316E-01 2521 0.344E-01 0.198E+01
RMM: 5 -0.152963222731E+04 0.52358E+01 -0.21667E-01 2501 0.293E-01 0.233E+00
RMM: 6 -0.152967182382E+04 -0.39597E-01 -0.75208E-02 2540 0.184E-01 0.184E+00
RMM: 7 -0.152960053739E+04 0.71286E-01 -0.48731E-02 2594 0.106E-01 0.173E+00
RMM: 8 -0.152956462356E+04 0.35914E-01 -0.20533E-02 2451 0.864E-02 0.149E+00
RMM: 9 -0.152955878213E+04 0.58414E-02 -0.13758E-02 2480 0.711E-02 0.113E+00
RMM: 10 -0.152958813483E+04 -0.29353E-01 -0.20165E-02 2707 0.750E-02 0.142E+00
RMM: 11 -0.152955504088E+04 0.33094E-01 -0.18689E-02 2698 0.695E-02 0.855E-01
RMM: 12 -0.152953843732E+04 0.16604E-01 -0.63456E-03 2462 0.509E-02 0.356E-01
RMM: 13 -0.152953593952E+04 0.24978E-02 -0.20570E-03 2434 0.304E-02 0.222E-01
RMM: 14 -0.152953549105E+04 0.44847E-03 -0.75289E-04 2473 0.179E-02 0.161E-01
RMM: 15 -0.152953536753E+04 0.12353E-03 -0.41502E-04 2472 0.125E-02 0.107E-01
RMM: 16 -0.152953525100E+04 0.11653E-03 -0.36489E-04 2504 0.109E-02 0.967E-02
RMM: 17 -0.152953513502E+04 0.11598E-03 -0.17737E-04 2455 0.823E-03 0.565E-02
RMM: 18 -0.152953507424E+04 0.60784E-04 -0.76398E-05 2213 0.499E-03 0.348E-02
RMM: 19 -0.152953510254E+04 -0.28298E-04 -0.22715E-05 1526 0.281E-03 0.408E-02
RMM: 20 -0.152953506587E+04 0.36669E-04 -0.88917E-06 1360 0.185E-03 0.212E-02
RMM: 21 -0.152953506612E+04 -0.24898E-06 -0.61277E-06 1337 0.156E-03
3 T= 1526. E= -.14729200E+04 F= -.15295351E+04 E0= -.15295973E+04 EK= 0.56629E+02 SP= -.14E-01 SK= 0.29E-04
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.152981411572E+04 -0.27905E+00 -0.22727E+00 2420 0.111E+00 0.859E-01
RMM: 2 -0.152993719388E+04 -0.12308E+00 -0.36103E-01 2700 0.401E-01 0.205E+00
RMM: 3 -0.153018007290E+04 -0.24288E+00 -0.10462E-01 2720 0.173E-01 0.480E+00
RMM: 4 -0.153092734798E+04 -0.74728E+00 -0.10602E-01 2604 0.165E-01 0.748E+00
RMM: 5 -0.152999130322E+04 0.93604E+00 -0.75259E-02 2567 0.153E-01 0.209E+00
RMM: 6 -0.152986168752E+04 0.12962E+00 -0.23683E-02 2467 0.941E-02 0.838E-01
RMM: 7 -0.152986090825E+04 0.77927E-03 -0.14632E-02 2646 0.602E-02 0.581E-01
RMM: 8 -0.152986634114E+04 -0.54329E-02 -0.87759E-03 2590 0.451E-02 0.797E-01
RMM: 9 -0.152985561089E+04 0.10730E-01 -0.50851E-03 2559 0.381E-02 0.568E-01
RMM: 10 -0.152985016776E+04 0.54431E-02 -0.26280E-03 2507 0.307E-02 0.381E-01
RMM: 11 -0.152985096401E+04 -0.79625E-03 -0.20943E-03 2574 0.266E-02 0.305E-01
RMM: 12 -0.152984915710E+04 0.18069E-02 -0.10449E-03 2472 0.210E-02 0.242E-01
RMM: 13 -0.152984839133E+04 0.76577E-03 -0.42762E-04 2421 0.140E-02 0.967E-02
RMM: 14 -0.152984814781E+04 0.24352E-03 -0.17027E-04 2449 0.785E-03 0.642E-02
RMM: 15 -0.152984808929E+04 0.58522E-04 -0.75444E-05 2135 0.498E-03 0.377E-02
RMM: 16 -0.152984807609E+04 0.13203E-04 -0.40732E-05 1815 0.351E-03 0.315E-02
RMM: 17 -0.152984807535E+04 0.73721E-06 -0.32388E-05 1651 0.291E-03
4 T= 1536. E= -.14728623E+04 F= -.15298481E+04 E0= -.15299102E+04 EK= 0.56978E+02 SP= 0.73E-02 SK= 0.51E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.153040663367E+04 -0.55856E+00 -0.21846E+00 2420 0.108E+00 0.825E-01
RMM: 2 -0.153059017685E+04 -0.18354E+00 -0.41555E-01 2770 0.399E-01 0.291E+00
RMM: 3 -0.153061090713E+04 -0.20730E-01 -0.99672E-02 2624 0.175E-01 0.324E+00
RMM: 4 -0.153154575563E+04 -0.93485E+00 -0.90900E-02 2540 0.157E-01 0.848E+00
RMM: 5 -0.153046814696E+04 0.10776E+01 -0.50138E-02 2499 0.141E-01 0.950E-01
RMM: 6 -0.153047667702E+04 -0.85301E-02 -0.15027E-02 2506 0.842E-02 0.861E-01
RMM: 7 -0.153045776180E+04 0.18915E-01 -0.96263E-03 2604 0.479E-02 0.673E-01
RMM: 8 -0.153045213670E+04 0.56251E-02 -0.48568E-03 2497 0.402E-02 0.456E-01
RMM: 9 -0.153044991514E+04 0.22216E-02 -0.24359E-03 2446 0.314E-02 0.282E-01
RMM: 10 -0.153045428587E+04 -0.43707E-02 -0.17668E-03 2535 0.241E-02 0.458E-01
RMM: 11 -0.153045088653E+04 0.33993E-02 -0.17273E-03 2650 0.210E-02 0.328E-01
RMM: 12 -0.153044988799E+04 0.99854E-03 -0.99800E-04 2556 0.180E-02 0.227E-01
RMM: 13 -0.153044867736E+04 0.12106E-02 -0.29216E-04 2412 0.110E-02 0.802E-02
RMM: 14 -0.153044863340E+04 0.43956E-04 -0.11732E-04 2348 0.647E-03 0.622E-02
RMM: 15 -0.153044860799E+04 0.25411E-04 -0.46992E-05 1874 0.398E-03 0.375E-02
RMM: 16 -0.153044858746E+04 0.20532E-04 -0.22005E-05 1466 0.293E-03 0.266E-02
RMM: 17 -0.153044858247E+04 0.49855E-05 -0.11675E-05 1359 0.211E-03
5 T= 1552. E= -.14728207E+04 F= -.15304486E+04 E0= -.15305097E+04 EK= 0.57565E+02 SP= 0.61E-01 SK= 0.22E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.153189718859E+04 -0.14486E+01 -0.19517E+00 2420 0.100E+00 0.770E-01
RMM: 2 -0.153214442164E+04 -0.24723E+00 -0.45238E-01 2846 0.375E-01 0.286E+00
RMM: 3 -0.153203335693E+04 0.11106E+00 -0.91872E-02 2576 0.169E-01 0.241E+00
RMM: 4 -0.153328157079E+04 -0.12482E+01 -0.10015E-01 2596 0.154E-01 0.902E+00
RMM: 5 -0.153208208847E+04 0.11995E+01 -0.65431E-02 2554 0.150E-01 0.224E+00
RMM: 6 -0.153195122035E+04 0.13087E+00 -0.24835E-02 2492 0.102E-01 0.757E-01
RMM: 7 -0.153194805930E+04 0.31610E-02 -0.11134E-02 2657 0.533E-02 0.535E-01
RMM: 8 -0.153195708978E+04 -0.90305E-02 -0.58920E-03 2528 0.400E-02 0.690E-01
RMM: 9 -0.153194558599E+04 0.11504E-01 -0.36622E-03 2541 0.316E-02 0.484E-01
RMM: 10 -0.153194293764E+04 0.26483E-02 -0.21062E-03 2515 0.273E-02 0.266E-01
RMM: 11 -0.153194255792E+04 0.37973E-03 -0.12596E-03 2494 0.222E-02 0.215E-01
RMM: 12 -0.153194333484E+04 -0.77692E-03 -0.91890E-04 2559 0.175E-02 0.194E-01
RMM: 13 -0.153194207391E+04 0.12609E-02 -0.31699E-04 2421 0.116E-02 0.111E-01
RMM: 14 -0.153194190698E+04 0.16693E-03 -0.14502E-04 2365 0.797E-03 0.637E-02
RMM: 15 -0.153194187110E+04 0.35883E-04 -0.69101E-05 2160 0.503E-03 0.386E-02
RMM: 16 -0.153194185205E+04 0.19050E-04 -0.32200E-05 1697 0.337E-03 0.257E-02
RMM: 17 -0.153194184700E+04 0.50447E-05 -0.15818E-05 1372 0.237E-03
6 T= 1589. E= -.14728305E+04 F= -.15319418E+04 E0= -.15320012E+04 EK= 0.58942E+02 SP= 0.16E+00 SK= 0.73E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.153418325516E+04 -0.22414E+01 -0.18603E+00 2420 0.989E-01 0.760E-01
RMM: 2 -0.153431241608E+04 -0.12916E+00 -0.42922E-01 2866 0.357E-01 0.232E+00
RMM: 3 -0.153443663307E+04 -0.12422E+00 -0.82018E-02 2653 0.157E-01 0.389E+00
RMM: 4 -0.153530088046E+04 -0.86425E+00 -0.10355E-01 2583 0.158E-01 0.696E+00
RMM: 5 -0.153427819093E+04 0.10227E+01 -0.58340E-02 2518 0.139E-01 0.130E+00
RMM: 6 -0.153423350998E+04 0.44681E-01 -0.18563E-02 2596 0.754E-02 0.659E-01
RMM: 7 -0.153423384369E+04 -0.33371E-03 -0.80654E-03 2554 0.493E-02 0.495E-01
RMM: 8 -0.153424921817E+04 -0.15374E-01 -0.67929E-03 2614 0.393E-02 0.829E-01
RMM: 9 -0.153422909580E+04 0.20122E-01 -0.32013E-03 2509 0.320E-02 0.463E-01
RMM: 10 -0.153422749527E+04 0.16005E-02 -0.18635E-03 2512 0.269E-02 0.247E-01
RMM: 11 -0.153422729004E+04 0.20523E-03 -0.11586E-03 2484 0.216E-02 0.208E-01
RMM: 12 -0.153422717039E+04 0.11965E-03 -0.62952E-04 2474 0.162E-02 0.138E-01
RMM: 13 -0.153422668700E+04 0.48339E-03 -0.21538E-04 2414 0.996E-03 0.763E-02
RMM: 14 -0.153422663828E+04 0.48728E-04 -0.88711E-05 2270 0.589E-03 0.555E-02
RMM: 15 -0.153422660680E+04 0.31472E-04 -0.38358E-05 1745 0.379E-03 0.313E-02
RMM: 16 -0.153422660057E+04 0.62376E-05 -0.16922E-05 1386 0.262E-03
7 T= 1644. E= -.14728806E+04 F= -.15342266E+04 E0= -.15342852E+04 EK= 0.60979E+02 SP= 0.34E+00 SK= 0.22E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.153660026143E+04 -0.23737E+01 -0.18649E+00 2420 0.100E+00 0.837E-01
RMM: 2 -0.153667448741E+04 -0.74226E-01 -0.41557E-01 2858 0.354E-01 0.156E+00
RMM: 3 -0.153730099083E+04 -0.62650E+00 -0.97888E-02 2595 0.171E-01 0.681E+00
RMM: 4 -0.153698327662E+04 0.31771E+00 -0.75977E-02 2510 0.160E-01 0.454E+00
RMM: 5 -0.153676881078E+04 0.21447E+00 -0.44984E-02 2520 0.123E-01 0.191E+00
RMM: 6 -0.153665701798E+04 0.11179E+00 -0.15298E-02 2518 0.698E-02 0.839E-01
RMM: 7 -0.153664647327E+04 0.10545E-01 -0.79056E-03 2500 0.524E-02 0.516E-01
RMM: 8 -0.153666601532E+04 -0.19542E-01 -0.64509E-03 2606 0.405E-02 0.832E-01
RMM: 9 -0.153664476442E+04 0.21251E-01 -0.33699E-03 2551 0.308E-02 0.337E-01
RMM: 10 -0.153664342595E+04 0.13385E-02 -0.15634E-03 2450 0.257E-02 0.208E-01
RMM: 11 -0.153664392029E+04 -0.49434E-03 -0.10644E-03 2477 0.211E-02 0.232E-01
RMM: 12 -0.153664342643E+04 0.49386E-03 -0.64944E-04 2475 0.163E-02 0.108E-01
RMM: 13 -0.153664318073E+04 0.24570E-03 -0.21701E-04 2441 0.950E-03 0.722E-02
RMM: 14 -0.153664310617E+04 0.74559E-04 -0.12825E-04 2386 0.571E-03 0.469E-02
RMM: 15 -0.153664306457E+04 0.41604E-04 -0.42244E-05 1790 0.400E-03 0.365E-02
RMM: 16 -0.153664304809E+04 0.16482E-04 -0.20079E-05 1451 0.280E-03 0.226E-02
RMM: 17 -0.153664304414E+04 0.39465E-05 -0.10190E-05 1359 0.198E-03
8 T= 1698. E= -.14729308E+04 F= -.15366430E+04 E0= -.15367011E+04 EK= 0.62994E+02 SP= 0.66E+00 SK= 0.60E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.153849011321E+04 -0.18471E+01 -0.19479E+00 2420 0.102E+00 0.844E-01
RMM: 2 -0.153862074885E+04 -0.13064E+00 -0.43940E-01 2850 0.368E-01 0.200E+00
RMM: 3 -0.153876137200E+04 -0.14062E+00 -0.10070E-01 2563 0.176E-01 0.335E+00
RMM: 4 -0.153996288269E+04 -0.12015E+01 -0.97277E-02 2538 0.163E-01 0.101E+01
RMM: 5 -0.153861039527E+04 0.13525E+01 -0.57096E-02 2507 0.147E-01 0.167E+00
RMM: 6 -0.153855481907E+04 0.55576E-01 -0.21123E-02 2499 0.992E-02 0.925E-01
RMM: 7 -0.153854300912E+04 0.11810E-01 -0.11222E-02 2559 0.579E-02 0.712E-01
RMM: 8 -0.153854587249E+04 -0.28634E-02 -0.57059E-03 2538 0.416E-02 0.578E-01
RMM: 9 -0.153854587263E+04 -0.13932E-06 -0.36387E-03 2550 0.304E-02 0.597E-01
RMM: 10 -0.153853615939E+04 0.97132E-02 -0.17629E-03 2516 0.241E-02 0.248E-01
RMM: 11 -0.153853631522E+04 -0.15583E-03 -0.13093E-03 2563 0.212E-02 0.246E-01
RMM: 12 -0.153853605650E+04 0.25872E-03 -0.75599E-04 2514 0.172E-02 0.154E-01
RMM: 13 -0.153853554131E+04 0.51519E-03 -0.28219E-04 2426 0.112E-02 0.939E-02
RMM: 14 -0.153853546850E+04 0.72812E-04 -0.12441E-04 2373 0.710E-03 0.554E-02
RMM: 15 -0.153853544915E+04 0.19350E-04 -0.55734E-05 2009 0.459E-03 0.355E-02
RMM: 16 -0.153853544448E+04 0.46681E-05 -0.27849E-05 1636 0.315E-03
9 T= 1733. E= -.14729622E+04 F= -.15385354E+04 E0= -.15385889E+04 EK= 0.64287E+02 SP= 0.12E+01 SK= 0.13E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.153959174378E+04 -0.10563E+01 -0.20410E+00 2420 0.105E+00 0.842E-01
RMM: 2 -0.154059010812E+04 -0.99836E+00 -0.53139E-01 2778 0.401E-01 0.644E+00
RMM: 3 -0.153971429990E+04 0.87581E+00 -0.13369E-01 2491 0.208E-01 0.245E+00
RMM: 4 -0.154023013253E+04 -0.51583E+00 -0.85270E-02 2624 0.147E-01 0.634E+00
RMM: 5 -0.153973813286E+04 0.49200E+00 -0.59931E-02 2548 0.138E-01 0.198E+00
RMM: 6 -0.153965332822E+04 0.84805E-01 -0.21400E-02 2448 0.931E-02 0.854E-01
RMM: 7 -0.153964183754E+04 0.11491E-01 -0.83569E-03 2505 0.536E-02 0.569E-01
RMM: 8 -0.153964453128E+04 -0.26937E-02 -0.52754E-03 2554 0.407E-02 0.597E-01
RMM: 9 -0.153964156891E+04 0.29624E-02 -0.38204E-03 2579 0.334E-02 0.377E-01
RMM: 10 -0.153963904585E+04 0.25231E-02 -0.18575E-03 2475 0.265E-02 0.293E-01
RMM: 11 -0.153964089384E+04 -0.18480E-02 -0.12860E-03 2515 0.212E-02 0.321E-01
RMM: 12 -0.153964066452E+04 0.22932E-03 -0.10551E-03 2609 0.158E-02 0.266E-01
RMM: 13 -0.153963773885E+04 0.29257E-02 -0.43682E-04 2463 0.126E-02 0.795E-02
RMM: 14 -0.153963764497E+04 0.93878E-04 -0.14026E-04 2380 0.744E-03 0.472E-02
RMM: 15 -0.153963761857E+04 0.26407E-04 -0.93307E-05 2248 0.481E-03 0.384E-02
RMM: 16 -0.153963760978E+04 0.87886E-05 -0.45202E-05 1926 0.382E-03
10 T= 1741. E= -.14729561E+04 F= -.15396376E+04 E0= -.15396823E+04 EK= 0.64575E+02 SP= 0.19E+01 SK= 0.24E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154007083944E+04 -0.43322E+00 -0.20976E+00 2420 0.105E+00 0.809E-01
RMM: 2 -0.154014981683E+04 -0.78977E-01 -0.51858E-01 2883 0.381E-01 0.140E+00
RMM: 3 -0.154053305449E+04 -0.38324E+00 -0.11256E-01 2531 0.188E-01 0.460E+00
RMM: 4 -0.154059839370E+04 -0.65339E-01 -0.66397E-02 2520 0.140E-01 0.508E+00
RMM: 5 -0.154020039952E+04 0.39799E+00 -0.27503E-02 2533 0.966E-02 0.198E+00
RMM: 6 -0.154014670207E+04 0.53697E-01 -0.19606E-02 2582 0.792E-02 0.910E-01
RMM: 7 -0.154012667949E+04 0.20023E-01 -0.79263E-03 2485 0.528E-02 0.527E-01
RMM: 8 -0.154012863015E+04 -0.19507E-02 -0.48077E-03 2540 0.387E-02 0.540E-01
RMM: 9 -0.154014053507E+04 -0.11905E-01 -0.46945E-03 2653 0.331E-02 0.697E-01
RMM: 10 -0.154012679813E+04 0.13737E-01 -0.31438E-03 2632 0.292E-02 0.316E-01
RMM: 11 -0.154012520773E+04 0.15904E-02 -0.14425E-03 2506 0.231E-02 0.224E-01
RMM: 12 -0.154012477265E+04 0.43508E-03 -0.79988E-04 2471 0.182E-02 0.165E-01
RMM: 13 -0.154012426658E+04 0.50608E-03 -0.30321E-04 2421 0.120E-02 0.905E-02
RMM: 14 -0.154012419171E+04 0.74868E-04 -0.10365E-04 2336 0.676E-03 0.550E-02
RMM: 15 -0.154012417467E+04 0.17040E-04 -0.41702E-05 1805 0.400E-03 0.341E-02
RMM: 16 -0.154012416888E+04 0.57848E-05 -0.20981E-05 1460 0.280E-03
11 T= 1725. E= -.14729475E+04 F= -.15401242E+04 E0= -.15401634E+04 EK= 0.63998E+02 SP= 0.28E+01 SK= 0.39E+00
Information: wavefunction orthogonal band 1208 0.8886
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154014358064E+04 -0.19406E-01 -0.20533E+00 2420 0.103E+00 0.864E-01
RMM: 2 -0.154031287627E+04 -0.16930E+00 -0.53267E-01 2880 0.377E-01 0.252E+00
RMM: 3 -0.154047797857E+04 -0.16510E+00 -0.10560E-01 2566 0.180E-01 0.410E+00
RMM: 4 -0.154166468036E+04 -0.11867E+01 -0.11953E-01 2574 0.173E-01 0.931E+00
RMM: 5 -0.154028808892E+04 0.13766E+01 -0.69615E-02 2517 0.161E-01 0.165E+00
RMM: 6 -0.154022675122E+04 0.61338E-01 -0.27988E-02 2497 0.996E-02 0.967E-01
RMM: 7 -0.154020269621E+04 0.24055E-01 -0.92495E-03 2500 0.586E-02 0.594E-01
RMM: 8 -0.154020709346E+04 -0.43972E-02 -0.53559E-03 2542 0.405E-02 0.572E-01
RMM: 9 -0.154020291912E+04 0.41743E-02 -0.34748E-03 2577 0.293E-02 0.430E-01
RMM: 10 -0.154019969076E+04 0.32284E-02 -0.18441E-03 2506 0.261E-02 0.293E-01
RMM: 11 -0.154019937893E+04 0.31183E-03 -0.11751E-03 2498 0.218E-02 0.231E-01
RMM: 12 -0.154019868523E+04 0.69370E-03 -0.56032E-04 2442 0.162E-02 0.104E-01
RMM: 13 -0.154019862227E+04 0.62963E-04 -0.21217E-04 2408 0.986E-03 0.798E-02
RMM: 14 -0.154019861895E+04 0.33191E-05 -0.10509E-04 2356 0.557E-03 0.609E-02
RMM: 15 -0.154019854254E+04 0.76411E-04 -0.38758E-05 1731 0.373E-03 0.257E-02
RMM: 16 -0.154019854684E+04 -0.43038E-05 -0.20242E-05 1462 0.275E-03
12 T= 1692. E= -.14729500E+04 F= -.15401985E+04 E0= -.15402372E+04 EK= 0.62779E+02 SP= 0.39E+01 SK= 0.55E+00
Information: wavefunction orthogonal band 1210 0.8996
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.153982986147E+04 0.36868E+00 -0.20726E+00 2420 0.106E+00 0.844E-01
RMM: 2 -0.154004584666E+04 -0.21599E+00 -0.51974E-01 2876 0.376E-01 0.274E+00
RMM: 3 -0.154012439014E+04 -0.78543E-01 -0.92798E-02 2633 0.167E-01 0.438E+00
RMM: 4 -0.154033178056E+04 -0.20739E+00 -0.98088E-02 2611 0.153E-01 0.313E+00
RMM: 5 -0.154022796497E+04 0.10382E+00 -0.58511E-02 2558 0.126E-01 0.369E+00
RMM: 6 -0.153989577940E+04 0.33219E+00 -0.24356E-02 2478 0.874E-02 0.107E+00
RMM: 7 -0.153989366006E+04 0.21193E-02 -0.14495E-02 2610 0.615E-02 0.679E-01
RMM: 8 -0.153989119128E+04 0.24688E-02 -0.56916E-03 2524 0.405E-02 0.645E-01
RMM: 9 -0.153988573137E+04 0.54599E-02 -0.29632E-03 2471 0.327E-02 0.427E-01
RMM: 10 -0.153988405853E+04 0.16728E-02 -0.22503E-03 2537 0.286E-02 0.310E-01
RMM: 11 -0.153988518128E+04 -0.11228E-02 -0.15736E-03 2518 0.247E-02 0.352E-01
RMM: 12 -0.153988343674E+04 0.17445E-02 -0.84743E-04 2469 0.195E-02 0.166E-01
RMM: 13 -0.153988309026E+04 0.34648E-03 -0.34413E-04 2423 0.124E-02 0.901E-02
RMM: 14 -0.153988297260E+04 0.11766E-03 -0.13648E-04 2416 0.707E-03 0.570E-02
RMM: 15 -0.153988297039E+04 0.22048E-05 -0.72849E-05 2126 0.487E-03
13 T= 1645. E= -.14729401E+04 F= -.15398830E+04 E0= -.15399223E+04 EK= 0.61017E+02 SP= 0.52E+01 SK= 0.69E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.153924958340E+04 0.63339E+00 -0.20832E+00 2420 0.106E+00 0.950E-01
RMM: 2 -0.153935878040E+04 -0.10920E+00 -0.49361E-01 2858 0.379E-01 0.213E+00
RMM: 3 -0.154019642609E+04 -0.83765E+00 -0.11804E-01 2554 0.190E-01 0.787E+00
RMM: 4 -0.153967380806E+04 0.52262E+00 -0.97580E-02 2504 0.181E-01 0.506E+00
RMM: 5 -0.153950042848E+04 0.17338E+00 -0.64655E-02 2547 0.144E-01 0.248E+00
RMM: 6 -0.153933197822E+04 0.16845E+00 -0.22264E-02 2506 0.863E-02 0.109E+00
RMM: 7 -0.153930931121E+04 0.22667E-01 -0.90854E-03 2497 0.566E-02 0.623E-01
RMM: 8 -0.153932661176E+04 -0.17301E-01 -0.82858E-03 2600 0.444E-02 0.896E-01
RMM: 9 -0.153930410320E+04 0.22509E-01 -0.48443E-03 2543 0.384E-02 0.515E-01
RMM: 10 -0.153930607518E+04 -0.19720E-02 -0.22010E-03 2470 0.300E-02 0.501E-01
RMM: 11 -0.153930257770E+04 0.34975E-02 -0.20693E-03 2589 0.254E-02 0.281E-01
RMM: 12 -0.153930126920E+04 0.13085E-02 -0.11667E-03 2518 0.213E-02 0.162E-01
RMM: 13 -0.153930069827E+04 0.57093E-03 -0.34776E-04 2420 0.127E-02 0.852E-02
RMM: 14 -0.153930063614E+04 0.62128E-04 -0.14228E-04 2454 0.714E-03 0.693E-02
RMM: 15 -0.153930061857E+04 0.17572E-04 -0.75773E-05 2194 0.514E-03 0.501E-02
RMM: 16 -0.153930060825E+04 0.10314E-04 -0.51328E-05 1934 0.431E-03 0.346E-02
RMM: 17 -0.153930059466E+04 0.13597E-04 -0.25978E-05 1563 0.309E-03 0.248E-02
RMM: 18 -0.153930058957E+04 0.50847E-05 -0.91077E-06 1355 0.199E-03
14 T= 1588. E= -.14729149E+04 F= -.15393006E+04 E0= -.15393419E+04 EK= 0.58906E+02 SP= 0.67E+01 SK= 0.80E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.153869825247E+04 0.60234E+00 -0.20867E+00 2420 0.105E+00 0.905E-01
RMM: 2 -0.153875073644E+04 -0.52484E-01 -0.51230E-01 2875 0.380E-01 0.785E-01
RMM: 3 -0.154122364240E+04 -0.24729E+01 -0.18114E-01 2532 0.229E-01 0.131E+01
RMM: 4 -0.153900858343E+04 0.22151E+01 -0.97753E-02 2476 0.196E-01 0.373E+00
RMM: 5 -0.153879166893E+04 0.21691E+00 -0.39001E-02 2480 0.133E-01 0.137E+00
RMM: 6 -0.153879287752E+04 -0.12086E-02 -0.19891E-02 2605 0.751E-02 0.977E-01
RMM: 7 -0.153876519932E+04 0.27678E-01 -0.12211E-02 2553 0.557E-02 0.936E-01
RMM: 8 -0.153875412188E+04 0.11077E-01 -0.51655E-03 2475 0.440E-02 0.508E-01
RMM: 9 -0.153876336149E+04 -0.92396E-02 -0.41048E-03 2576 0.341E-02 0.665E-01
RMM: 10 -0.153875513823E+04 0.82233E-02 -0.31562E-03 2600 0.293E-02 0.377E-01
RMM: 11 -0.153875422477E+04 0.91346E-03 -0.23802E-03 2648 0.258E-02 0.314E-01
RMM: 12 -0.153875148503E+04 0.27397E-02 -0.11641E-03 2488 0.214E-02 0.161E-01
RMM: 13 -0.153875096078E+04 0.52425E-03 -0.42323E-04 2429 0.134E-02 0.971E-02
RMM: 14 -0.153875087084E+04 0.89942E-04 -0.20704E-04 2570 0.814E-03 0.640E-02
RMM: 15 -0.153875081269E+04 0.58147E-04 -0.66767E-05 2044 0.511E-03 0.396E-02
RMM: 16 -0.153875081089E+04 0.17969E-05 -0.33313E-05 1700 0.371E-03
15 T= 1531. E= -.14728968E+04 F= -.15387508E+04 E0= -.15387919E+04 EK= 0.56792E+02 SP= 0.82E+01 SK= 0.86E+00
Information: wavefunction orthogonal band 1208 0.8758
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.153840048244E+04 0.35033E+00 -0.19504E+00 2420 0.103E+00 0.882E-01
RMM: 2 -0.153861310441E+04 -0.21262E+00 -0.46321E-01 2863 0.370E-01 0.311E+00
RMM: 3 -0.153865640417E+04 -0.43300E-01 -0.89124E-02 2625 0.166E-01 0.406E+00
RMM: 4 -0.153923826559E+04 -0.58186E+00 -0.10556E-01 2571 0.165E-01 0.565E+00
RMM: 5 -0.153863843134E+04 0.59983E+00 -0.67859E-02 2553 0.139E-01 0.241E+00
RMM: 6 -0.153846195914E+04 0.17647E+00 -0.23549E-02 2461 0.897E-02 0.987E-01
RMM: 7 -0.153845404324E+04 0.79159E-02 -0.10781E-02 2571 0.593E-02 0.538E-01
RMM: 8 -0.153846575540E+04 -0.11712E-01 -0.68638E-03 2587 0.415E-02 0.835E-01
RMM: 9 -0.153844943043E+04 0.16325E-01 -0.29959E-03 2478 0.327E-02 0.346E-01
RMM: 10 -0.153845081379E+04 -0.13834E-02 -0.18709E-03 2507 0.267E-02 0.310E-01
RMM: 11 -0.153844988479E+04 0.92901E-03 -0.14597E-03 2536 0.232E-02 0.242E-01
RMM: 12 -0.153844872953E+04 0.11553E-02 -0.83837E-04 2489 0.184E-02 0.138E-01
RMM: 13 -0.153844843419E+04 0.29534E-03 -0.26059E-04 2420 0.109E-02 0.818E-02
RMM: 14 -0.153844834191E+04 0.92282E-04 -0.12330E-04 2410 0.651E-03 0.514E-02
RMM: 15 -0.153844831757E+04 0.24338E-04 -0.44859E-05 1814 0.420E-03 0.373E-02
RMM: 16 -0.153844830874E+04 0.88291E-05 -0.24632E-05 1560 0.302E-03
16 T= 1481. E= -.14728933E+04 F= -.15384483E+04 E0= -.15384882E+04 EK= 0.54936E+02 SP= 0.98E+01 SK= 0.87E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.153838220320E+04 0.66114E-01 -0.18549E+00 2420 0.101E+00 0.866E-01
RMM: 2 -0.153860710967E+04 -0.22491E+00 -0.42510E-01 2867 0.357E-01 0.329E+00
RMM: 3 -0.153863238926E+04 -0.25280E-01 -0.82668E-02 2590 0.162E-01 0.409E+00
RMM: 4 -0.153869784528E+04 -0.65456E-01 -0.83785E-02 2539 0.159E-01 0.364E+00
RMM: 5 -0.153876274577E+04 -0.64900E-01 -0.61179E-02 2557 0.134E-01 0.365E+00
RMM: 6 -0.153844249152E+04 0.32025E+00 -0.23486E-02 2466 0.872E-02 0.990E-01
RMM: 7 -0.153842780810E+04 0.14683E-01 -0.82586E-03 2509 0.572E-02 0.452E-01
RMM: 8 -0.153842809098E+04 -0.28288E-03 -0.40778E-03 2537 0.368E-02 0.420E-01
RMM: 9 -0.153842966367E+04 -0.15727E-02 -0.25799E-03 2549 0.292E-02 0.355E-01
RMM: 10 -0.153843124447E+04 -0.15808E-02 -0.23232E-03 2625 0.252E-02 0.481E-01
RMM: 11 -0.153842833931E+04 0.29052E-02 -0.19663E-03 2644 0.237E-02 0.255E-01
RMM: 12 -0.153842680447E+04 0.15348E-02 -0.83162E-04 2489 0.174E-02 0.171E-01
RMM: 13 -0.153842600012E+04 0.80435E-03 -0.25150E-04 2415 0.105E-02 0.845E-02
RMM: 14 -0.153842584983E+04 0.15029E-03 -0.85055E-05 2253 0.604E-03 0.510E-02
RMM: 15 -0.153842583329E+04 0.16537E-04 -0.35384E-05 1700 0.367E-03 0.351E-02
RMM: 16 -0.153842582347E+04 0.98215E-05 -0.15244E-05 1376 0.254E-03
17 T= 1440. E= -.14728852E+04 F= -.15384258E+04 E0= -.15384654E+04 EK= 0.53428E+02 SP= 0.11E+02 SK= 0.83E+00
Information: wavefunction orthogonal band 1209 0.8800
Information: wavefunction orthogonal band 1210 0.8897
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.153862699901E+04 -0.20117E+00 -0.17014E+00 2420 0.970E-01 0.755E-01
RMM: 2 -0.153869957500E+04 -0.72576E-01 -0.36762E-01 2848 0.338E-01 0.153E+00
RMM: 3 -0.153910416396E+04 -0.40459E+00 -0.81049E-02 2649 0.155E-01 0.569E+00
RMM: 4 -0.153883069361E+04 0.27347E+00 -0.52510E-02 2495 0.136E-01 0.276E+00
RMM: 5 -0.153879145591E+04 0.39238E-01 -0.31826E-02 2503 0.105E-01 0.235E+00
RMM: 6 -0.153868557408E+04 0.10588E+00 -0.14911E-02 2497 0.675E-02 0.991E-01
RMM: 7 -0.153866754630E+04 0.18028E-01 -0.58998E-03 2480 0.487E-02 0.457E-01
RMM: 8 -0.153867547816E+04 -0.79319E-02 -0.50528E-03 2629 0.356E-02 0.669E-01
RMM: 9 -0.153867318040E+04 0.22978E-02 -0.36268E-03 2608 0.308E-02 0.504E-01
RMM: 10 -0.153866675282E+04 0.64276E-02 -0.22845E-03 2596 0.264E-02 0.261E-01
RMM: 11 -0.153866529046E+04 0.14624E-02 -0.11911E-03 2490 0.220E-02 0.192E-01
RMM: 12 -0.153866489182E+04 0.39864E-03 -0.49548E-04 2421 0.156E-02 0.108E-01
RMM: 13 -0.153866478706E+04 0.10476E-03 -0.16040E-04 2393 0.869E-03 0.622E-02
RMM: 14 -0.153866474571E+04 0.41349E-04 -0.58392E-05 2053 0.476E-03 0.401E-02
RMM: 15 -0.153866474341E+04 0.23023E-05 -0.25182E-05 1560 0.309E-03
18 T= 1409. E= -.14728840E+04 F= -.15386647E+04 E0= -.15387033E+04 EK= 0.52263E+02 SP= 0.13E+02 SK= 0.75E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.153903854356E+04 -0.37380E+00 -0.15693E+00 2420 0.915E-01 0.724E-01
RMM: 2 -0.153912743822E+04 -0.88895E-01 -0.37590E-01 2877 0.329E-01 0.162E+00
RMM: 3 -0.153932229374E+04 -0.19486E+00 -0.71278E-02 2605 0.148E-01 0.411E+00
RMM: 4 -0.153993709892E+04 -0.61481E+00 -0.77268E-02 2538 0.143E-01 0.692E+00
RMM: 5 -0.153913114310E+04 0.80596E+00 -0.51679E-02 2530 0.134E-01 0.173E+00
RMM: 6 -0.153909617702E+04 0.34966E-01 -0.18031E-02 2467 0.851E-02 0.844E-01
RMM: 7 -0.153907957267E+04 0.16604E-01 -0.67575E-03 2513 0.495E-02 0.477E-01
RMM: 8 -0.153908126371E+04 -0.16910E-02 -0.41970E-03 2570 0.363E-02 0.490E-01
RMM: 9 -0.153908638957E+04 -0.51259E-02 -0.32040E-03 2611 0.274E-02 0.496E-01
RMM: 10 -0.153907876187E+04 0.76277E-02 -0.18689E-03 2569 0.241E-02 0.272E-01
RMM: 11 -0.153907788737E+04 0.87451E-03 -0.10414E-03 2508 0.201E-02 0.226E-01
RMM: 12 -0.153907737514E+04 0.51223E-03 -0.49846E-04 2460 0.154E-02 0.104E-01
RMM: 13 -0.153907726216E+04 0.11298E-03 -0.18250E-04 2383 0.942E-03 0.502E-02
RMM: 14 -0.153907725584E+04 0.63167E-05 -0.61279E-05 2090 0.487E-03
19 T= 1385. E= -.14728901E+04 F= -.15390773E+04 E0= -.15391111E+04 EK= 0.51370E+02 SP= 0.14E+02 SK= 0.66E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.153947260161E+04 -0.39534E+00 -0.14807E+00 2420 0.887E-01 0.679E-01
RMM: 2 -0.153969545709E+04 -0.22286E+00 -0.36894E-01 2850 0.328E-01 0.353E+00
RMM: 3 -0.153961154853E+04 0.83909E-01 -0.73153E-02 2564 0.154E-01 0.275E+00
RMM: 4 -0.153987384735E+04 -0.26230E+00 -0.49545E-02 2558 0.119E-01 0.474E+00
RMM: 5 -0.153957837568E+04 0.29547E+00 -0.39098E-02 2602 0.103E-01 0.120E+00
RMM: 6 -0.153952127079E+04 0.57105E-01 -0.11173E-02 2513 0.648E-02 0.777E-01
RMM: 7 -0.153951164551E+04 0.96253E-02 -0.50683E-03 2478 0.414E-02 0.451E-01
RMM: 8 -0.153951341553E+04 -0.17700E-02 -0.53735E-03 2679 0.334E-02 0.416E-01
RMM: 9 -0.153951784437E+04 -0.44288E-02 -0.27396E-03 2591 0.276E-02 0.522E-01
RMM: 10 -0.153951383605E+04 0.40083E-02 -0.21218E-03 2627 0.235E-02 0.400E-01
RMM: 11 -0.153951018508E+04 0.36510E-02 -0.12298E-03 2548 0.212E-02 0.233E-01
RMM: 12 -0.153950972376E+04 0.46132E-03 -0.50662E-04 2443 0.153E-02 0.109E-01
RMM: 13 -0.153950962131E+04 0.10244E-03 -0.16368E-04 2357 0.889E-03 0.659E-02
RMM: 14 -0.153950958165E+04 0.39667E-04 -0.58844E-05 2017 0.457E-03 0.404E-02
RMM: 15 -0.153950956923E+04 0.12413E-04 -0.21654E-05 1519 0.293E-03 0.339E-02
RMM: 16 -0.153950955860E+04 0.10630E-04 -0.11080E-05 1360 0.206E-03 0.197E-02
RMM: 17 -0.153950955366E+04 0.49428E-05 -0.64215E-06 1359 0.160E-03
20 T= 1364. E= -.14728940E+04 F= -.15395096E+04 E0= -.15395364E+04 EK= 0.50615E+02 SP= 0.15E+02 SK= 0.55E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.153980942296E+04 -0.29986E+00 -0.15363E+00 2421 0.887E-01 0.703E-01
RMM: 2 -0.154006118862E+04 -0.25177E+00 -0.41069E-01 2893 0.333E-01 0.339E+00
RMM: 3 -0.153991637153E+04 0.14482E+00 -0.66056E-02 2615 0.145E-01 0.238E+00
RMM: 4 -0.154028859598E+04 -0.37222E+00 -0.62068E-02 2532 0.131E-01 0.491E+00
RMM: 5 -0.153999458834E+04 0.29401E+00 -0.53653E-02 2593 0.122E-01 0.217E+00
RMM: 6 -0.153985709853E+04 0.13749E+00 -0.16306E-02 2433 0.806E-02 0.680E-01
RMM: 7 -0.153985409800E+04 0.30005E-02 -0.69488E-03 2553 0.479E-02 0.455E-01
RMM: 8 -0.153985392881E+04 0.16920E-03 -0.37446E-03 2557 0.341E-02 0.456E-01
RMM: 9 -0.153986674787E+04 -0.12819E-01 -0.36276E-03 2669 0.287E-02 0.604E-01
RMM: 10 -0.153985214821E+04 0.14600E-01 -0.24097E-03 2627 0.264E-02 0.260E-01
RMM: 11 -0.153985166422E+04 0.48399E-03 -0.12356E-03 2519 0.217E-02 0.218E-01
RMM: 12 -0.153985104356E+04 0.62066E-03 -0.47160E-04 2434 0.150E-02 0.963E-02
RMM: 13 -0.153985094279E+04 0.10077E-03 -0.16178E-04 2365 0.852E-03 0.546E-02
RMM: 14 -0.153985094327E+04 -0.48160E-06 -0.65263E-05 2080 0.463E-03
21 T= 1345. E= -.14728955E+04 F= -.15398509E+04 E0= -.15398712E+04 EK= 0.49902E+02 SP= 0.17E+02 SK= 0.44E+00
Information: wavefunction orthogonal band 1210 0.8989
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154005006777E+04 -0.19912E+00 -0.15198E+00 2420 0.880E-01 0.753E-01
RMM: 2 -0.154055031302E+04 -0.50025E+00 -0.41054E-01 2874 0.338E-01 0.534E+00
RMM: 3 -0.154011943687E+04 0.43088E+00 -0.72242E-02 2572 0.155E-01 0.171E+00
RMM: 4 -0.154038515764E+04 -0.26572E+00 -0.83528E-02 2595 0.145E-01 0.317E+00
RMM: 5 -0.154042869001E+04 -0.43532E-01 -0.57749E-02 2585 0.124E-01 0.390E+00
RMM: 6 -0.154009824190E+04 0.33045E+00 -0.21234E-02 2473 0.844E-02 0.588E-01
RMM: 7 -0.154010495437E+04 -0.67125E-02 -0.11751E-02 2634 0.528E-02 0.589E-01
RMM: 8 -0.154009664755E+04 0.83068E-02 -0.43204E-03 2515 0.356E-02 0.508E-01
RMM: 9 -0.154009239279E+04 0.42548E-02 -0.21322E-03 2463 0.290E-02 0.249E-01
RMM: 10 -0.154009312824E+04 -0.73545E-03 -0.13277E-03 2454 0.238E-02 0.213E-01
RMM: 11 -0.154009285614E+04 0.27210E-03 -0.83947E-04 2503 0.175E-02 0.220E-01
RMM: 12 -0.154009160456E+04 0.12516E-02 -0.33104E-04 2431 0.124E-02 0.763E-02
RMM: 13 -0.154009155213E+04 0.52428E-04 -0.10351E-04 2335 0.639E-03 0.479E-02
RMM: 14 -0.154009152852E+04 0.23609E-04 -0.41597E-05 1790 0.354E-03 0.317E-02
RMM: 15 -0.154009151598E+04 0.12545E-04 -0.16399E-05 1440 0.245E-03 0.190E-02
RMM: 16 -0.154009151674E+04 -0.76290E-06 -0.86323E-06 1360 0.179E-03
22 T= 1327. E= -.14728832E+04 F= -.15400915E+04 E0= -.15401099E+04 EK= 0.49242E+02 SP= 0.18E+02 SK= 0.32E+00
Information: wavefunction orthogonal band 1207 0.8958
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154040281262E+04 -0.31130E+00 -0.16895E+00 2420 0.921E-01 0.687E-01
RMM: 2 -0.154058671618E+04 -0.18390E+00 -0.43925E-01 2893 0.348E-01 0.310E+00
RMM: 3 -0.154049784639E+04 0.88870E-01 -0.66390E-02 2679 0.144E-01 0.209E+00
RMM: 4 -0.154066309940E+04 -0.16525E+00 -0.47899E-02 2554 0.119E-01 0.320E+00
RMM: 5 -0.154053152186E+04 0.13158E+00 -0.27775E-02 2523 0.931E-02 0.193E+00
RMM: 6 -0.154046210092E+04 0.69421E-01 -0.12851E-02 2485 0.650E-02 0.816E-01
RMM: 7 -0.154045119971E+04 0.10901E-01 -0.50681E-03 2532 0.432E-02 0.441E-01
RMM: 8 -0.154046325900E+04 -0.12059E-01 -0.50793E-03 2597 0.375E-02 0.663E-01
RMM: 9 -0.154045253700E+04 0.10722E-01 -0.37895E-03 2623 0.323E-02 0.412E-01
RMM: 10 -0.154045040630E+04 0.21307E-02 -0.19184E-03 2509 0.276E-02 0.254E-01
RMM: 11 -0.154044896437E+04 0.14419E-02 -0.90686E-04 2434 0.202E-02 0.148E-01
RMM: 12 -0.154044875747E+04 0.20690E-03 -0.31824E-04 2409 0.123E-02 0.790E-02
RMM: 13 -0.154044869483E+04 0.62633E-04 -0.10979E-04 2389 0.658E-03 0.495E-02
RMM: 14 -0.154044864914E+04 0.45695E-04 -0.32404E-05 1679 0.341E-03 0.260E-02
RMM: 15 -0.154044864833E+04 0.81336E-06 -0.13073E-05 1362 0.223E-03
23 T= 1317. E= -.14728636E+04 F= -.15404486E+04 E0= -.15404696E+04 EK= 0.48855E+02 SP= 0.19E+02 SK= 0.22E+00
Information: wavefunction orthogonal band 1209 0.8950
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154124174040E+04 -0.79309E+00 -0.16613E+00 2420 0.913E-01 0.646E-01
RMM: 2 -0.154129397361E+04 -0.52233E-01 -0.42782E-01 2895 0.340E-01 0.735E-01
RMM: 3 -0.154194447487E+04 -0.65050E+00 -0.86859E-02 2612 0.159E-01 0.667E+00
RMM: 4 -0.154158318624E+04 0.36129E+00 -0.50231E-02 2488 0.131E-01 0.334E+00
RMM: 5 -0.154137448714E+04 0.20870E+00 -0.31428E-02 2524 0.105E-01 0.227E+00
RMM: 6 -0.154129732625E+04 0.77161E-01 -0.16140E-02 2535 0.711E-02 0.737E-01
RMM: 7 -0.154129026724E+04 0.70590E-02 -0.66721E-03 2558 0.478E-02 0.474E-01
RMM: 8 -0.154129051047E+04 -0.24323E-03 -0.30588E-03 2494 0.331E-02 0.391E-01
RMM: 9 -0.154129511694E+04 -0.46065E-02 -0.36642E-03 2658 0.309E-02 0.594E-01
RMM: 10 -0.154128880740E+04 0.63095E-02 -0.25905E-03 2634 0.270E-02 0.283E-01
RMM: 11 -0.154128758937E+04 0.12180E-02 -0.12027E-03 2512 0.216E-02 0.206E-01
RMM: 12 -0.154128700085E+04 0.58853E-03 -0.53698E-04 2431 0.159E-02 0.119E-01
RMM: 13 -0.154128684326E+04 0.15759E-03 -0.16866E-04 2373 0.889E-03 0.649E-02
RMM: 14 -0.154128681199E+04 0.31275E-04 -0.60989E-05 2069 0.476E-03 0.342E-02
RMM: 15 -0.154128680293E+04 0.90594E-05 -0.23966E-05 1524 0.295E-03
24 T= 1323. E= -.14728540E+04 F= -.15412868E+04 E0= -.15413096E+04 EK= 0.49088E+02 SP= 0.19E+02 SK= 0.14E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154275333237E+04 -0.14665E+01 -0.15879E+00 2420 0.888E-01 0.625E-01
RMM: 2 -0.154285469616E+04 -0.10136E+00 -0.42625E-01 2889 0.334E-01 0.209E+00
RMM: 3 -0.154293224523E+04 -0.77549E-01 -0.66917E-02 2719 0.141E-01 0.327E+00
RMM: 4 -0.154288030579E+04 0.51939E-01 -0.32432E-02 2551 0.104E-01 0.196E+00
RMM: 5 -0.154286436528E+04 0.15941E-01 -0.18899E-02 2518 0.764E-02 0.169E+00
RMM: 6 -0.154281587174E+04 0.48494E-01 -0.10306E-02 2518 0.557E-02 0.889E-01
RMM: 7 -0.154279922753E+04 0.16644E-01 -0.36867E-03 2478 0.373E-02 0.314E-01
RMM: 8 -0.154280994319E+04 -0.10716E-01 -0.39368E-03 2613 0.315E-02 0.588E-01
RMM: 9 -0.154280200710E+04 0.79361E-02 -0.27778E-03 2633 0.269E-02 0.392E-01
RMM: 10 -0.154279933687E+04 0.26702E-02 -0.14823E-03 2545 0.230E-02 0.206E-01
RMM: 11 -0.154279866554E+04 0.67132E-03 -0.81096E-04 2482 0.180E-02 0.174E-01
RMM: 12 -0.154279823969E+04 0.42585E-03 -0.36481E-04 2421 0.129E-02 0.827E-02
RMM: 13 -0.154279811643E+04 0.12326E-03 -0.11425E-04 2351 0.731E-03 0.455E-02
RMM: 14 -0.154279808989E+04 0.26545E-04 -0.36355E-05 1709 0.359E-03 0.250E-02
RMM: 15 -0.154279808734E+04 0.25465E-05 -0.13031E-05 1364 0.226E-03
25 T= 1351. E= -.14728645E+04 F= -.15427981E+04 E0= -.15428210E+04 EK= 0.50111E+02 SP= 0.20E+02 SK= 0.80E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154484173925E+04 -0.20436E+01 -0.17751E+00 2420 0.973E-01 0.774E-01
RMM: 2 -0.154488898537E+04 -0.47246E-01 -0.43419E-01 2885 0.347E-01 0.681E-01
RMM: 3 -0.154608923066E+04 -0.12002E+01 -0.13379E-01 2576 0.194E-01 0.874E+00
RMM: 4 -0.154506640996E+04 0.10228E+01 -0.59075E-02 2472 0.150E-01 0.383E+00
RMM: 5 -0.154511610941E+04 -0.49699E-01 -0.49951E-02 2541 0.130E-01 0.297E+00
RMM: 6 -0.154490169506E+04 0.21441E+00 -0.20112E-02 2488 0.802E-02 0.882E-01
RMM: 7 -0.154488957496E+04 0.12120E-01 -0.90869E-03 2562 0.554E-02 0.456E-01
RMM: 8 -0.154488845593E+04 0.11190E-02 -0.31582E-03 2482 0.346E-02 0.330E-01
RMM: 9 -0.154489073086E+04 -0.22749E-02 -0.23971E-03 2551 0.283E-02 0.416E-01
RMM: 10 -0.154489412450E+04 -0.33936E-02 -0.23319E-03 2673 0.233E-02 0.449E-01
RMM: 11 -0.154488783626E+04 0.62882E-02 -0.17280E-03 2630 0.236E-02 0.231E-01
RMM: 12 -0.154488760159E+04 0.23467E-03 -0.79756E-04 2488 0.181E-02 0.168E-01
RMM: 13 -0.154488726652E+04 0.33506E-03 -0.29725E-04 2416 0.118E-02 0.812E-02
RMM: 14 -0.154488720898E+04 0.57541E-04 -0.93787E-05 2277 0.642E-03 0.433E-02
RMM: 15 -0.154488720578E+04 0.32055E-05 -0.46974E-05 1849 0.380E-03
26 T= 1397. E= -.14728884E+04 F= -.15448872E+04 E0= -.15449097E+04 EK= 0.51811E+02 SP= 0.20E+02 SK= 0.45E-01
Information: wavefunction orthogonal band 1210 0.8521
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154724791665E+04 -0.23607E+01 -0.18839E+00 2420 0.102E+00 0.859E-01
RMM: 2 -0.154736466475E+04 -0.11675E+00 -0.43935E-01 2873 0.354E-01 0.172E+00
RMM: 3 -0.154778134239E+04 -0.41668E+00 -0.97936E-02 2604 0.170E-01 0.590E+00
RMM: 4 -0.154828211592E+04 -0.50077E+00 -0.11212E-01 2618 0.164E-01 0.680E+00
RMM: 5 -0.154752905285E+04 0.75306E+00 -0.84308E-02 2593 0.157E-01 0.269E+00
RMM: 6 -0.154731269692E+04 0.21636E+00 -0.31513E-02 2498 0.105E-01 0.109E+00
RMM: 7 -0.154729696155E+04 0.15735E-01 -0.15991E-02 2642 0.630E-02 0.524E-01
RMM: 8 -0.154730626944E+04 -0.93079E-02 -0.85047E-03 2686 0.423E-02 0.662E-01
RMM: 9 -0.154730052351E+04 0.57459E-02 -0.47431E-03 2558 0.346E-02 0.585E-01
RMM: 10 -0.154729569605E+04 0.48275E-02 -0.22801E-03 2507 0.278E-02 0.281E-01
RMM: 11 -0.154729503788E+04 0.65817E-03 -0.16076E-03 2534 0.243E-02 0.350E-01
RMM: 12 -0.154729458850E+04 0.44938E-03 -0.90334E-04 2480 0.198E-02 0.254E-01
RMM: 13 -0.154729399622E+04 0.59228E-03 -0.40217E-04 2423 0.137E-02 0.124E-01
RMM: 14 -0.154729386250E+04 0.13372E-03 -0.20309E-04 2464 0.836E-03 0.968E-02
RMM: 15 -0.154729361925E+04 0.24325E-03 -0.86708E-05 2236 0.578E-03 0.439E-02
RMM: 16 -0.154729359269E+04 0.26558E-04 -0.77369E-05 2153 0.477E-03 0.370E-02
RMM: 17 -0.154729358528E+04 0.74112E-05 -0.41095E-05 1845 0.366E-03
27 T= 1453. E= -.14729172E+04 F= -.15472936E+04 E0= -.15473143E+04 EK= 0.53900E+02 SP= 0.20E+02 SK= 0.29E-01
Information: wavefunction orthogonal band 1207 0.8934
Information: wavefunction orthogonal band 1209 0.8930
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154969898386E+04 -0.24054E+01 -0.19762E+00 2420 0.105E+00 0.985E-01
RMM: 2 -0.154979043267E+04 -0.91449E-01 -0.45949E-01 2879 0.365E-01 0.152E+00
RMM: 3 -0.155051096170E+04 -0.72053E+00 -0.13652E-01 2511 0.204E-01 0.618E+00
RMM: 4 -0.155152509927E+04 -0.10141E+01 -0.12797E-01 2540 0.188E-01 0.117E+01
RMM: 5 -0.154980984577E+04 0.17153E+01 -0.71077E-02 2504 0.165E-01 0.159E+00
RMM: 6 -0.154980016605E+04 0.96797E-02 -0.27460E-02 2512 0.110E-01 0.129E+00
RMM: 7 -0.154975469910E+04 0.45467E-01 -0.15002E-02 2526 0.671E-02 0.764E-01
RMM: 8 -0.154976033294E+04 -0.56338E-02 -0.88157E-03 2563 0.505E-02 0.761E-01
RMM: 9 -0.154975440634E+04 0.59266E-02 -0.43943E-03 2566 0.333E-02 0.497E-01
RMM: 10 -0.154974703437E+04 0.73720E-02 -0.18708E-03 2460 0.274E-02 0.241E-01
RMM: 11 -0.154974707342E+04 -0.39049E-04 -0.13189E-03 2511 0.225E-02 0.220E-01
RMM: 12 -0.154974700344E+04 0.69983E-04 -0.73035E-04 2472 0.182E-02 0.176E-01
RMM: 13 -0.154974654539E+04 0.45805E-03 -0.31538E-04 2416 0.119E-02 0.100E-01
RMM: 14 -0.154974644277E+04 0.10262E-03 -0.12394E-04 2379 0.716E-03 0.686E-02
RMM: 15 -0.154974640180E+04 0.40968E-04 -0.50244E-05 1861 0.425E-03 0.408E-02
RMM: 16 -0.154974639122E+04 0.10584E-04 -0.21202E-05 1502 0.289E-03 0.253E-02
RMM: 17 -0.154974638751E+04 0.37045E-05 -0.11940E-05 1365 0.216E-03
28 T= 1511. E= -.14729477E+04 F= -.15497464E+04 E0= -.15497635E+04 EK= 0.56063E+02 SP= 0.21E+02 SK= 0.26E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155201254283E+04 -0.22662E+01 -0.21110E+00 2420 0.108E+00 0.916E-01
RMM: 2 -0.155214186321E+04 -0.12932E+00 -0.48623E-01 2871 0.381E-01 0.216E+00
RMM: 3 -0.155244176896E+04 -0.29991E+00 -0.11444E-01 2534 0.191E-01 0.456E+00
RMM: 4 -0.155375300358E+04 -0.13112E+01 -0.12109E-01 2550 0.180E-01 0.115E+01
RMM: 5 -0.155220176183E+04 0.15512E+01 -0.89520E-02 2556 0.174E-01 0.218E+00
RMM: 6 -0.155208970445E+04 0.11206E+00 -0.25755E-02 2489 0.112E-01 0.995E-01
RMM: 7 -0.155206810590E+04 0.21599E-01 -0.12447E-02 2494 0.650E-02 0.678E-01
RMM: 8 -0.155208511733E+04 -0.17011E-01 -0.10179E-02 2595 0.509E-02 0.953E-01
RMM: 9 -0.155207004484E+04 0.15072E-01 -0.55516E-03 2564 0.395E-02 0.504E-01
RMM: 10 -0.155206558107E+04 0.44638E-02 -0.23361E-03 2459 0.311E-02 0.403E-01
RMM: 11 -0.155206441310E+04 0.11680E-02 -0.18826E-03 2531 0.263E-02 0.247E-01
RMM: 12 -0.155206338248E+04 0.10306E-02 -0.96964E-04 2474 0.201E-02 0.149E-01
RMM: 13 -0.155206313329E+04 0.24919E-03 -0.39130E-04 2448 0.126E-02 0.111E-01
RMM: 14 -0.155206279469E+04 0.33860E-03 -0.13584E-04 2377 0.732E-03 0.816E-02
RMM: 15 -0.155206270856E+04 0.86123E-04 -0.60193E-05 1987 0.467E-03 0.421E-02
RMM: 16 -0.155206268879E+04 0.19778E-04 -0.24847E-05 1569 0.309E-03 0.243E-02
RMM: 17 -0.155206268710E+04 0.16809E-05 -0.13356E-05 1368 0.233E-03
29 T= 1566. E= -.14729699E+04 F= -.15520627E+04 E0= -.15520757E+04 EK= 0.58078E+02 SP= 0.21E+02 SK= 0.33E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155410721063E+04 -0.20445E+01 -0.22255E+00 2420 0.111E+00 0.862E-01
RMM: 2 -0.155422858864E+04 -0.12138E+00 -0.52035E-01 2875 0.393E-01 0.200E+00
RMM: 3 -0.155454929974E+04 -0.32071E+00 -0.11930E-01 2526 0.197E-01 0.452E+00
RMM: 4 -0.155573996267E+04 -0.11907E+01 -0.11168E-01 2547 0.172E-01 0.105E+01
RMM: 5 -0.155421099112E+04 0.15290E+01 -0.59351E-02 2498 0.153E-01 0.128E+00
RMM: 6 -0.155421279161E+04 -0.18005E-02 -0.31154E-02 2567 0.105E-01 0.132E+00
RMM: 7 -0.155416583935E+04 0.46952E-01 -0.10441E-02 2447 0.620E-02 0.702E-01
RMM: 8 -0.155416237467E+04 0.34647E-02 -0.51495E-03 2517 0.434E-02 0.423E-01
RMM: 9 -0.155416445093E+04 -0.20763E-02 -0.35619E-03 2536 0.355E-02 0.483E-01
RMM: 10 -0.155417110429E+04 -0.66534E-02 -0.38239E-03 2655 0.314E-02 0.632E-01
RMM: 11 -0.155416169980E+04 0.94045E-02 -0.28456E-03 2631 0.295E-02 0.296E-01
RMM: 12 -0.155416065810E+04 0.10417E-02 -0.10974E-03 2462 0.221E-02 0.200E-01
RMM: 13 -0.155416022758E+04 0.43051E-03 -0.44927E-04 2422 0.141E-02 0.113E-01
RMM: 14 -0.155416012579E+04 0.10180E-03 -0.16221E-04 2378 0.845E-03 0.752E-02
RMM: 15 -0.155416011129E+04 0.14497E-04 -0.85487E-05 2280 0.521E-03 0.681E-02
RMM: 16 -0.155416006939E+04 0.41903E-04 -0.34863E-05 1749 0.357E-03 0.408E-02
RMM: 17 -0.155416005745E+04 0.11942E-04 -0.17878E-05 1387 0.266E-03 0.204E-02
RMM: 18 -0.155416005108E+04 0.63696E-05 -0.92667E-06 1363 0.191E-03
30 T= 1612. E= -.14730013E+04 F= -.15541601E+04 E0= -.15541710E+04 EK= 0.59791E+02 SP= 0.21E+02 SK= 0.54E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155573277861E+04 -0.15727E+01 -0.20359E+00 2420 0.103E+00 0.953E-01
RMM: 2 -0.155592698297E+04 -0.19420E+00 -0.53506E-01 2903 0.380E-01 0.325E+00
RMM: 3 -0.155610657644E+04 -0.17959E+00 -0.96205E-02 2595 0.175E-01 0.498E+00
RMM: 4 -0.155585775424E+04 0.24882E+00 -0.45267E-02 2484 0.135E-01 0.176E+00
RMM: 5 -0.155580319874E+04 0.54555E-01 -0.20449E-02 2474 0.890E-02 0.835E-01
RMM: 6 -0.155579287523E+04 0.10324E-01 -0.79938E-03 2571 0.526E-02 0.555E-01
RMM: 7 -0.155584024550E+04 -0.47370E-01 -0.79075E-03 2560 0.434E-02 0.161E+00
RMM: 8 -0.155579070089E+04 0.49545E-01 -0.49450E-03 2551 0.386E-02 0.353E-01
RMM: 9 -0.155579629505E+04 -0.55942E-02 -0.23074E-03 2517 0.279E-02 0.456E-01
RMM: 10 -0.155579207582E+04 0.42192E-02 -0.23175E-03 2659 0.246E-02 0.338E-01
RMM: 11 -0.155578923555E+04 0.28403E-02 -0.11310E-03 2488 0.218E-02 0.178E-01
RMM: 12 -0.155578896945E+04 0.26610E-03 -0.46372E-04 2429 0.150E-02 0.123E-01
RMM: 13 -0.155578886012E+04 0.10932E-03 -0.15356E-04 2355 0.845E-03 0.678E-02
RMM: 14 -0.155578881580E+04 0.44327E-04 -0.64417E-05 2104 0.496E-03 0.364E-02
RMM: 15 -0.155578881553E+04 0.26431E-06 -0.25549E-05 1589 0.301E-03
31 T= 1642. E= -.14730345E+04 F= -.15557888E+04 E0= -.15558000E+04 EK= 0.60915E+02 SP= 0.22E+02 SK= 0.91E-01
Information: wavefunction orthogonal band 1209 0.8810
Information: wavefunction orthogonal band 1210 0.8662
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155657281975E+04 -0.78400E+00 -0.20817E+00 2420 0.106E+00 0.950E-01
RMM: 2 -0.155662919014E+04 -0.56370E-01 -0.49608E-01 2888 0.381E-01 0.868E-01
RMM: 3 -0.155843842925E+04 -0.18092E+01 -0.18756E-01 2543 0.233E-01 0.108E+01
RMM: 4 -0.155741113751E+04 0.10273E+01 -0.10413E-01 2503 0.191E-01 0.703E+00
RMM: 5 -0.155666336418E+04 0.74777E+00 -0.62013E-02 2500 0.158E-01 0.169E+00
RMM: 6 -0.155664517054E+04 0.18194E-01 -0.25151E-02 2538 0.978E-02 0.965E-01
RMM: 7 -0.155664207494E+04 0.30956E-02 -0.96984E-03 2465 0.578E-02 0.861E-01
RMM: 8 -0.155662751316E+04 0.14562E-01 -0.51895E-03 2496 0.427E-02 0.459E-01
RMM: 9 -0.155662889417E+04 -0.13810E-02 -0.31340E-03 2501 0.343E-02 0.475E-01
RMM: 10 -0.155663564339E+04 -0.67492E-02 -0.31284E-03 2626 0.282E-02 0.520E-01
RMM: 11 -0.155662807485E+04 0.75685E-02 -0.25907E-03 2654 0.271E-02 0.359E-01
RMM: 12 -0.155662560618E+04 0.24687E-02 -0.10690E-03 2470 0.212E-02 0.162E-01
RMM: 13 -0.155662546596E+04 0.14022E-03 -0.38328E-04 2416 0.134E-02 0.124E-01
RMM: 14 -0.155662527729E+04 0.18867E-03 -0.15483E-04 2399 0.787E-03 0.670E-02
RMM: 15 -0.155662523177E+04 0.45520E-04 -0.77325E-05 2233 0.507E-03 0.407E-02
RMM: 16 -0.155662524175E+04 -0.99862E-05 -0.41061E-05 1830 0.389E-03
32 T= 1648. E= -.14730339E+04 F= -.15566252E+04 E0= -.15566401E+04 EK= 0.61132E+02 SP= 0.22E+02 SK= 0.15E+00
Information: wavefunction orthogonal band 1206 0.8913
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155664800569E+04 -0.22774E-01 -0.22373E+00 2420 0.113E+00 0.914E-01
RMM: 2 -0.155716041198E+04 -0.51241E+00 -0.51771E-01 2844 0.396E-01 0.565E+00
RMM: 3 -0.155686926488E+04 0.29115E+00 -0.10834E-01 2555 0.191E-01 0.368E+00
RMM: 4 -0.155763232129E+04 -0.76306E+00 -0.12945E-01 2585 0.182E-01 0.572E+00
RMM: 5 -0.155680527165E+04 0.82705E+00 -0.74998E-02 2530 0.150E-01 0.289E+00
RMM: 6 -0.155671428259E+04 0.90989E-01 -0.25775E-02 2471 0.978E-02 0.841E-01
RMM: 7 -0.155670694997E+04 0.73326E-02 -0.84070E-03 2525 0.552E-02 0.732E-01
RMM: 8 -0.155670677012E+04 0.17985E-03 -0.71184E-03 2592 0.438E-02 0.673E-01
RMM: 9 -0.155672120974E+04 -0.14440E-01 -0.80002E-03 2716 0.431E-02 0.943E-01
RMM: 10 -0.155670224102E+04 0.18969E-01 -0.44136E-03 2582 0.378E-02 0.314E-01
RMM: 11 -0.155670148000E+04 0.76102E-03 -0.25991E-03 2547 0.312E-02 0.280E-01
RMM: 12 -0.155670038208E+04 0.10979E-02 -0.10202E-03 2428 0.219E-02 0.129E-01
RMM: 13 -0.155670036189E+04 0.20184E-04 -0.32812E-04 2421 0.124E-02 0.103E-01
RMM: 14 -0.155670024012E+04 0.12177E-03 -0.11795E-04 2406 0.665E-03 0.739E-02
RMM: 15 -0.155670017239E+04 0.67735E-04 -0.48121E-05 1875 0.440E-03 0.476E-02
RMM: 16 -0.155670015569E+04 0.16701E-04 -0.29094E-05 1616 0.334E-03 0.346E-02
RMM: 17 -0.155670014118E+04 0.14511E-04 -0.15182E-05 1372 0.249E-03 0.204E-02
RMM: 18 -0.155670013576E+04 0.54212E-05 -0.87518E-06 1366 0.178E-03
33 T= 1630. E= -.14730233E+04 F= -.15567001E+04 E0= -.15567215E+04 EK= 0.60454E+02 SP= 0.23E+02 SK= 0.21E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155610374167E+04 0.59640E+00 -0.21123E+00 2420 0.108E+00 0.895E-01
RMM: 2 -0.155622902214E+04 -0.12528E+00 -0.52013E-01 2888 0.383E-01 0.149E+00
RMM: 3 -0.155656633333E+04 -0.33731E+00 -0.12805E-01 2527 0.201E-01 0.457E+00
RMM: 4 -0.155626730892E+04 0.29902E+00 -0.69858E-02 2493 0.156E-01 0.240E+00
RMM: 5 -0.155618433959E+04 0.82969E-01 -0.24534E-02 2456 0.994E-02 0.114E+00
RMM: 6 -0.155624656559E+04 -0.62226E-01 -0.13186E-02 2678 0.551E-02 0.273E+00
RMM: 7 -0.155616284441E+04 0.83721E-01 -0.66841E-03 2494 0.507E-02 0.535E-01
RMM: 8 -0.155616488125E+04 -0.20368E-02 -0.64683E-03 2656 0.386E-02 0.609E-01
RMM: 9 -0.155616487796E+04 0.32867E-05 -0.36794E-03 2586 0.314E-02 0.574E-01
RMM: 10 -0.155615921991E+04 0.56580E-02 -0.15563E-03 2474 0.251E-02 0.282E-01
RMM: 11 -0.155615955191E+04 -0.33200E-03 -0.13609E-03 2547 0.229E-02 0.256E-01
RMM: 12 -0.155615874803E+04 0.80388E-03 -0.70273E-04 2462 0.182E-02 0.162E-01
RMM: 13 -0.155615852474E+04 0.22329E-03 -0.24354E-04 2409 0.109E-02 0.928E-02
RMM: 14 -0.155615845221E+04 0.72535E-04 -0.95629E-05 2346 0.586E-03 0.649E-02
RMM: 15 -0.155615842258E+04 0.29634E-04 -0.41234E-05 1806 0.392E-03 0.386E-02
RMM: 16 -0.155615841770E+04 0.48741E-05 -0.19977E-05 1439 0.279E-03
34 T= 1591. E= -.14730194E+04 F= -.15561584E+04 E0= -.15561861E+04 EK= 0.59038E+02 SP= 0.24E+02 SK= 0.27E+00
Information: wavefunction orthogonal band 1208 0.8928
Information: wavefunction orthogonal band 1210 0.8940
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155498382351E+04 0.11746E+01 -0.19758E+00 2420 0.107E+00 0.924E-01
RMM: 2 -0.155504382750E+04 -0.60004E-01 -0.42919E-01 2859 0.369E-01 0.136E+00
RMM: 3 -0.155634092266E+04 -0.12971E+01 -0.12610E-01 2556 0.195E-01 0.101E+01
RMM: 4 -0.155530611559E+04 0.10348E+01 -0.88791E-02 2497 0.175E-01 0.309E+00
RMM: 5 -0.155511750975E+04 0.18861E+00 -0.40116E-02 2500 0.131E-01 0.227E+00
RMM: 6 -0.155505134459E+04 0.66165E-01 -0.19147E-02 2495 0.803E-02 0.113E+00
RMM: 7 -0.155503261164E+04 0.18733E-01 -0.93000E-03 2522 0.566E-02 0.481E-01
RMM: 8 -0.155503526286E+04 -0.26512E-02 -0.47366E-03 2533 0.396E-02 0.477E-01
RMM: 9 -0.155503595408E+04 -0.69122E-03 -0.33396E-03 2566 0.300E-02 0.440E-01
RMM: 10 -0.155503364787E+04 0.23062E-02 -0.22690E-03 2585 0.254E-02 0.305E-01
RMM: 11 -0.155503122575E+04 0.24221E-02 -0.14000E-03 2546 0.223E-02 0.274E-01
RMM: 12 -0.155503088140E+04 0.34435E-03 -0.81424E-04 2485 0.190E-02 0.172E-01
RMM: 13 -0.155503033939E+04 0.54200E-03 -0.28593E-04 2422 0.113E-02 0.912E-02
RMM: 14 -0.155503019660E+04 0.14279E-03 -0.98218E-05 2325 0.622E-03 0.513E-02
RMM: 15 -0.155503016019E+04 0.36413E-04 -0.40944E-05 1794 0.393E-03 0.322E-02
RMM: 16 -0.155503015853E+04 0.16658E-05 -0.21339E-05 1479 0.291E-03
35 T= 1537. E= -.14729879E+04 F= -.15550302E+04 E0= -.15550621E+04 EK= 0.57001E+02 SP= 0.25E+02 SK= 0.31E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155354564489E+04 0.14845E+01 -0.20175E+00 2420 0.108E+00 0.828E-01
RMM: 2 -0.155413635204E+04 -0.59071E+00 -0.45014E-01 2818 0.381E-01 0.614E+00
RMM: 3 -0.155363044372E+04 0.50591E+00 -0.90150E-02 2591 0.175E-01 0.188E+00
RMM: 4 -0.155411557790E+04 -0.48513E+00 -0.11800E-01 2661 0.162E-01 0.408E+00
RMM: 5 -0.155373854843E+04 0.37703E+00 -0.61786E-02 2558 0.133E-01 0.276E+00
RMM: 6 -0.155360425775E+04 0.13429E+00 -0.22652E-02 2475 0.907E-02 0.736E-01
RMM: 7 -0.155359667028E+04 0.75875E-02 -0.12957E-02 2682 0.527E-02 0.497E-01
RMM: 8 -0.155360611533E+04 -0.94451E-02 -0.71800E-03 2544 0.422E-02 0.777E-01
RMM: 9 -0.155359477560E+04 0.11340E-01 -0.49119E-03 2609 0.369E-02 0.369E-01
RMM: 10 -0.155359377703E+04 0.99857E-03 -0.19298E-03 2463 0.270E-02 0.299E-01
RMM: 11 -0.155359248487E+04 0.12922E-02 -0.13481E-03 2508 0.230E-02 0.242E-01
RMM: 12 -0.155359182012E+04 0.66475E-03 -0.64008E-04 2449 0.168E-02 0.121E-01
RMM: 13 -0.155359171711E+04 0.10301E-03 -0.21248E-04 2416 0.984E-03 0.716E-02
RMM: 14 -0.155359164898E+04 0.68132E-04 -0.89339E-05 2236 0.521E-03 0.436E-02
RMM: 15 -0.155359161056E+04 0.38414E-04 -0.43146E-05 1858 0.379E-03 0.326E-02
RMM: 16 -0.155359160553E+04 0.50271E-05 -0.24556E-05 1511 0.301E-03
36 T= 1474. E= -.14729420E+04 F= -.15535916E+04 E0= -.15536237E+04 EK= 0.54670E+02 SP= 0.26E+02 SK= 0.31E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155227495398E+04 0.13167E+01 -0.18606E+00 2420 0.103E+00 0.715E-01
RMM: 2 -0.155240469227E+04 -0.12974E+00 -0.40626E-01 2848 0.362E-01 0.229E+00
RMM: 3 -0.155253392751E+04 -0.12924E+00 -0.80132E-02 2723 0.155E-01 0.413E+00
RMM: 4 -0.155256328790E+04 -0.29360E-01 -0.71309E-02 2689 0.127E-01 0.254E+00
RMM: 5 -0.155244591645E+04 0.11737E+00 -0.42647E-02 2567 0.112E-01 0.301E+00
RMM: 6 -0.155233699070E+04 0.10893E+00 -0.20778E-02 2507 0.855E-02 0.785E-01
RMM: 7 -0.155232154730E+04 0.15443E-01 -0.81824E-03 2585 0.498E-02 0.485E-01
RMM: 8 -0.155232859356E+04 -0.70463E-02 -0.82930E-03 2688 0.386E-02 0.705E-01
RMM: 9 -0.155232521075E+04 0.33828E-02 -0.70904E-03 2743 0.397E-02 0.467E-01
RMM: 10 -0.155231901236E+04 0.61984E-02 -0.20968E-03 2471 0.275E-02 0.244E-01
RMM: 11 -0.155231894788E+04 0.64487E-04 -0.12628E-03 2495 0.223E-02 0.258E-01
RMM: 12 -0.155231858807E+04 0.35981E-03 -0.80611E-04 2519 0.175E-02 0.172E-01
RMM: 13 -0.155231814780E+04 0.44027E-03 -0.28687E-04 2454 0.109E-02 0.670E-02
RMM: 14 -0.155231805718E+04 0.90615E-04 -0.13039E-04 2358 0.557E-03 0.504E-02
RMM: 15 -0.155231802976E+04 0.27421E-04 -0.36966E-05 1767 0.369E-03 0.282E-02
RMM: 16 -0.155231802198E+04 0.77774E-05 -0.18443E-05 1412 0.264E-03
37 T= 1416. E= -.14729119E+04 F= -.15523180E+04 E0= -.15523464E+04 EK= 0.52548E+02 SP= 0.27E+02 SK= 0.28E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155142449331E+04 0.89354E+00 -0.16368E+00 2420 0.943E-01 0.667E-01
RMM: 2 -0.155163938967E+04 -0.21490E+00 -0.38999E-01 2880 0.343E-01 0.377E+00
RMM: 3 -0.155153792816E+04 0.10146E+00 -0.68070E-02 2649 0.148E-01 0.244E+00
RMM: 4 -0.155164552895E+04 -0.10760E+00 -0.44715E-02 2536 0.122E-01 0.362E+00
RMM: 5 -0.155151901172E+04 0.12652E+00 -0.29387E-02 2535 0.966E-02 0.120E+00
RMM: 6 -0.155147109504E+04 0.47917E-01 -0.77220E-03 2499 0.540E-02 0.479E-01
RMM: 7 -0.155146790976E+04 0.31853E-02 -0.38414E-03 2551 0.350E-02 0.408E-01
RMM: 8 -0.155146999301E+04 -0.20832E-02 -0.28859E-03 2536 0.303E-02 0.470E-01
RMM: 9 -0.155146954715E+04 0.44586E-03 -0.26091E-03 2598 0.275E-02 0.455E-01
RMM: 10 -0.155146674009E+04 0.28071E-02 -0.13829E-03 2521 0.225E-02 0.235E-01
RMM: 11 -0.155146585800E+04 0.88209E-03 -0.68782E-04 2465 0.170E-02 0.157E-01
RMM: 12 -0.155146555165E+04 0.30635E-03 -0.25017E-04 2412 0.111E-02 0.734E-02
RMM: 13 -0.155146549515E+04 0.56499E-04 -0.86155E-05 2303 0.585E-03 0.539E-02
RMM: 14 -0.155146546392E+04 0.31232E-04 -0.30061E-05 1647 0.324E-03 0.279E-02
RMM: 15 -0.155146545505E+04 0.88752E-05 -0.12434E-05 1367 0.219E-03
38 T= 1373. E= -.14729065E+04 F= -.15514655E+04 E0= -.15514891E+04 EK= 0.50924E+02 SP= 0.27E+02 SK= 0.22E+00
Information: wavefunction orthogonal band 1205 0.8959
Information: wavefunction orthogonal band 1209 0.8999
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155096208569E+04 0.50338E+00 -0.15852E+00 2420 0.924E-01 0.662E-01
RMM: 2 -0.155125942612E+04 -0.29734E+00 -0.37878E-01 2869 0.336E-01 0.411E+00
RMM: 3 -0.155104733943E+04 0.21209E+00 -0.67733E-02 2675 0.146E-01 0.205E+00
RMM: 4 -0.155146442829E+04 -0.41709E+00 -0.69272E-02 2565 0.135E-01 0.446E+00
RMM: 5 -0.155114039919E+04 0.32403E+00 -0.49148E-02 2563 0.117E-01 0.233E+00
RMM: 6 -0.155100809133E+04 0.13231E+00 -0.14782E-02 2449 0.765E-02 0.682E-01
RMM: 7 -0.155100510915E+04 0.29822E-02 -0.76967E-03 2584 0.476E-02 0.427E-01
RMM: 8 -0.155100907963E+04 -0.39705E-02 -0.44629E-03 2566 0.343E-02 0.533E-01
RMM: 9 -0.155100168050E+04 0.73991E-02 -0.22603E-03 2494 0.290E-02 0.322E-01
RMM: 10 -0.155100079662E+04 0.88388E-03 -0.13102E-03 2471 0.244E-02 0.206E-01
RMM: 11 -0.155100083972E+04 -0.43096E-04 -0.80300E-04 2456 0.187E-02 0.163E-01
RMM: 12 -0.155100077504E+04 0.64678E-04 -0.37749E-04 2422 0.130E-02 0.139E-01
RMM: 13 -0.155100044672E+04 0.32832E-03 -0.15251E-04 2429 0.770E-03 0.479E-02
RMM: 14 -0.155100041262E+04 0.34104E-04 -0.45696E-05 1813 0.411E-03 0.330E-02
RMM: 15 -0.155100040306E+04 0.95558E-05 -0.20733E-05 1505 0.264E-03
39 T= 1343. E= -.14728973E+04 F= -.15510004E+04 E0= -.15510208E+04 EK= 0.49818E+02 SP= 0.28E+02 SK= 0.15E+00
Information: wavefunction orthogonal band 1210 0.8984
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155090735842E+04 0.93054E-01 -0.15870E+00 2420 0.923E-01 0.656E-01
RMM: 2 -0.155096916239E+04 -0.61804E-01 -0.36110E-01 2885 0.330E-01 0.129E+00
RMM: 3 -0.155122446729E+04 -0.25530E+00 -0.69556E-02 2634 0.147E-01 0.459E+00
RMM: 4 -0.155171611164E+04 -0.49164E+00 -0.65607E-02 2540 0.136E-01 0.674E+00
RMM: 5 -0.155095402058E+04 0.76209E+00 -0.39479E-02 2505 0.126E-01 0.807E-01
RMM: 6 -0.155096177367E+04 -0.77531E-02 -0.14680E-02 2562 0.735E-02 0.728E-01
RMM: 7 -0.155094823989E+04 0.13534E-01 -0.51320E-03 2450 0.435E-02 0.527E-01
RMM: 8 -0.155094952182E+04 -0.12819E-02 -0.32232E-03 2510 0.337E-02 0.469E-01
RMM: 9 -0.155095203105E+04 -0.25092E-02 -0.30013E-03 2617 0.284E-02 0.531E-01
RMM: 10 -0.155094539362E+04 0.66374E-02 -0.17374E-03 2521 0.255E-02 0.206E-01
RMM: 11 -0.155094539955E+04 -0.59313E-05 -0.84447E-04 2454 0.192E-02 0.187E-01
RMM: 12 -0.155094511049E+04 0.28906E-03 -0.37230E-04 2422 0.134E-02 0.101E-01
RMM: 13 -0.155094498867E+04 0.12182E-03 -0.13264E-04 2358 0.779E-03 0.493E-02
RMM: 14 -0.155094496971E+04 0.18957E-04 -0.53130E-05 1902 0.420E-03 0.362E-02
RMM: 15 -0.155094495707E+04 0.12641E-04 -0.19335E-05 1461 0.273E-03 0.193E-02
RMM: 16 -0.155094495465E+04 0.24230E-05 -0.98531E-06 1368 0.192E-03
40 T= 1328. E= -.14728912E+04 F= -.15509450E+04 E0= -.15509653E+04 EK= 0.49256E+02 SP= 0.29E+02 SK= 0.89E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155130399095E+04 -0.35903E+00 -0.14882E+00 2420 0.879E-01 0.614E-01
RMM: 2 -0.155136473664E+04 -0.60746E-01 -0.36486E-01 2899 0.322E-01 0.146E+00
RMM: 3 -0.155161417315E+04 -0.24944E+00 -0.63943E-02 2701 0.138E-01 0.467E+00
RMM: 4 -0.155141768989E+04 0.19648E+00 -0.35758E-02 2562 0.107E-01 0.147E+00
RMM: 5 -0.155140330301E+04 0.14387E-01 -0.16538E-02 2545 0.744E-02 0.173E+00
RMM: 6 -0.155134740601E+04 0.55897E-01 -0.71451E-03 2514 0.476E-02 0.697E-01
RMM: 7 -0.155134479823E+04 0.26078E-02 -0.39714E-03 2512 0.389E-02 0.424E-01
RMM: 8 -0.155134535009E+04 -0.55186E-03 -0.24808E-03 2516 0.290E-02 0.386E-01
RMM: 9 -0.155134974330E+04 -0.43932E-02 -0.26120E-03 2616 0.266E-02 0.573E-01
RMM: 10 -0.155134303714E+04 0.67062E-02 -0.16376E-03 2558 0.240E-02 0.203E-01
RMM: 11 -0.155134294957E+04 0.87568E-04 -0.90634E-04 2497 0.191E-02 0.146E-01
RMM: 12 -0.155134270030E+04 0.24927E-03 -0.34304E-04 2421 0.129E-02 0.957E-02
RMM: 13 -0.155134257821E+04 0.12209E-03 -0.10049E-04 2307 0.695E-03 0.469E-02
RMM: 14 -0.155134256950E+04 0.87145E-05 -0.40616E-05 1747 0.370E-03
41 T= 1328. E= -.14728966E+04 F= -.15513426E+04 E0= -.15513630E+04 EK= 0.49280E+02 SP= 0.29E+02 SK= 0.42E-01
Information: wavefunction orthogonal band 1208 0.8921
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155199503621E+04 -0.65246E+00 -0.14194E+00 2420 0.850E-01 0.629E-01
RMM: 2 -0.155210781187E+04 -0.11278E+00 -0.36239E-01 2887 0.319E-01 0.224E+00
RMM: 3 -0.155214224586E+04 -0.34434E-01 -0.60793E-02 2722 0.134E-01 0.309E+00
RMM: 4 -0.155234011419E+04 -0.19787E+00 -0.53867E-02 2537 0.125E-01 0.391E+00
RMM: 5 -0.155211778119E+04 0.22233E+00 -0.32321E-02 2530 0.101E-01 0.186E+00
RMM: 6 -0.155204051469E+04 0.77266E-01 -0.12171E-02 2450 0.672E-02 0.748E-01
RMM: 7 -0.155203452249E+04 0.59922E-02 -0.45857E-03 2534 0.419E-02 0.353E-01
RMM: 8 -0.155203650716E+04 -0.19847E-02 -0.26245E-03 2567 0.285E-02 0.362E-01
RMM: 9 -0.155203901563E+04 -0.25085E-02 -0.24931E-03 2667 0.248E-02 0.414E-01
RMM: 10 -0.155203480728E+04 0.42084E-02 -0.14247E-03 2598 0.202E-02 0.205E-01
RMM: 11 -0.155203374191E+04 0.10654E-02 -0.72139E-04 2495 0.167E-02 0.177E-01
RMM: 12 -0.155203342248E+04 0.31943E-03 -0.31628E-04 2431 0.123E-02 0.873E-02
RMM: 13 -0.155203332541E+04 0.97072E-04 -0.95266E-05 2325 0.685E-03 0.427E-02
RMM: 14 -0.155203331348E+04 0.11927E-04 -0.38419E-05 1747 0.374E-03 0.272E-02
RMM: 15 -0.155203330568E+04 0.77996E-05 -0.15349E-05 1385 0.251E-03
42 T= 1340. E= -.14729208E+04 F= -.15520333E+04 E0= -.15520541E+04 EK= 0.49716E+02 SP= 0.29E+02 SK= 0.13E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155264667464E+04 -0.61336E+00 -0.15312E+00 2420 0.872E-01 0.629E-01
RMM: 2 -0.155269153716E+04 -0.44863E-01 -0.39588E-01 2907 0.330E-01 0.730E-01
RMM: 3 -0.155310077511E+04 -0.40924E+00 -0.88556E-02 2562 0.166E-01 0.478E+00
RMM: 4 -0.155299233367E+04 0.10844E+00 -0.45315E-02 2478 0.124E-01 0.503E+00
RMM: 5 -0.155272567064E+04 0.26666E+00 -0.22093E-02 2533 0.913E-02 0.147E+00
RMM: 6 -0.155269926359E+04 0.26407E-01 -0.10536E-02 2532 0.671E-02 0.693E-01
RMM: 7 -0.155269379156E+04 0.54720E-02 -0.51139E-03 2546 0.390E-02 0.527E-01
RMM: 8 -0.155269186973E+04 0.19218E-02 -0.30088E-03 2559 0.304E-02 0.439E-01
RMM: 9 -0.155268983524E+04 0.20345E-02 -0.14630E-03 2485 0.239E-02 0.326E-01
RMM: 10 -0.155268952901E+04 0.30623E-03 -0.10469E-03 2513 0.203E-02 0.197E-01
RMM: 11 -0.155269288622E+04 -0.33572E-02 -0.15215E-03 2776 0.182E-02 0.338E-01
RMM: 12 -0.155268880854E+04 0.40777E-02 -0.87966E-04 2650 0.164E-02 0.113E-01
RMM: 13 -0.155268859617E+04 0.21238E-03 -0.21472E-04 2424 0.993E-03 0.540E-02
RMM: 14 -0.155268858420E+04 0.11969E-04 -0.84099E-05 2231 0.507E-03 0.400E-02
RMM: 15 -0.155268857949E+04 0.47119E-05 -0.28567E-05 1648 0.324E-03
43 T= 1355. E= -.14729380E+04 F= -.15526886E+04 E0= -.15527098E+04 EK= 0.50252E+02 SP= 0.29E+02 SK= 0.79E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155304284613E+04 -0.35426E+00 -0.16335E+00 2420 0.887E-01 0.653E-01
RMM: 2 -0.155318665591E+04 -0.14381E+00 -0.44519E-01 2905 0.344E-01 0.258E+00
RMM: 3 -0.155319744277E+04 -0.10787E-01 -0.69446E-02 2702 0.146E-01 0.300E+00
RMM: 4 -0.155370540874E+04 -0.50797E+00 -0.70280E-02 2543 0.138E-01 0.533E+00
RMM: 5 -0.155312393947E+04 0.58147E+00 -0.40127E-02 2513 0.118E-01 0.139E+00
RMM: 6 -0.155309916328E+04 0.24776E-01 -0.12390E-02 2511 0.691E-02 0.629E-01
RMM: 7 -0.155309141474E+04 0.77485E-02 -0.42965E-03 2538 0.392E-02 0.407E-01
RMM: 8 -0.155309317019E+04 -0.17555E-02 -0.34104E-03 2602 0.312E-02 0.422E-01
RMM: 9 -0.155309816449E+04 -0.49943E-02 -0.30006E-03 2675 0.265E-02 0.501E-01
RMM: 10 -0.155309079019E+04 0.73743E-02 -0.18147E-03 2591 0.236E-02 0.212E-01
RMM: 11 -0.155309095567E+04 -0.16548E-03 -0.94566E-04 2520 0.190E-02 0.218E-01
RMM: 12 -0.155309026540E+04 0.69027E-03 -0.40673E-04 2433 0.137E-02 0.105E-01
RMM: 13 -0.155309012138E+04 0.14402E-03 -0.13684E-04 2366 0.828E-03 0.519E-02
RMM: 14 -0.155309010674E+04 0.14646E-04 -0.47622E-05 1917 0.436E-03 0.399E-02
RMM: 15 -0.155309008074E+04 0.26000E-04 -0.19371E-05 1438 0.281E-03 0.234E-02
RMM: 16 -0.155309007756E+04 0.31787E-05 -0.96429E-06 1368 0.200E-03
44 T= 1366. E= -.14729446E+04 F= -.15530901E+04 E0= -.15531114E+04 EK= 0.50665E+02 SP= 0.29E+02 SK= 0.24E-02
Information: wavefunction orthogonal band 1210 0.8665
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155314551922E+04 -0.55438E-01 -0.16354E+00 2423 0.879E-01 0.617E-01
RMM: 2 -0.155332880523E+04 -0.18329E+00 -0.46520E-01 2897 0.348E-01 0.290E+00
RMM: 3 -0.155326695756E+04 0.61848E-01 -0.72463E-02 2695 0.149E-01 0.255E+00
RMM: 4 -0.155353288433E+04 -0.26593E+00 -0.51773E-02 2551 0.122E-01 0.435E+00
RMM: 5 -0.155326778215E+04 0.26510E+00 -0.34724E-02 2524 0.105E-01 0.160E+00
RMM: 6 -0.155319889001E+04 0.68892E-01 -0.97927E-03 2442 0.651E-02 0.470E-01
RMM: 7 -0.155320145313E+04 -0.25631E-02 -0.55104E-03 2641 0.387E-02 0.453E-01
RMM: 8 -0.155320261792E+04 -0.11648E-02 -0.38991E-03 2574 0.316E-02 0.546E-01
RMM: 9 -0.155319638186E+04 0.62361E-02 -0.19331E-03 2506 0.267E-02 0.314E-01
RMM: 10 -0.155319542770E+04 0.95416E-03 -0.10902E-03 2469 0.215E-02 0.162E-01
RMM: 11 -0.155319527962E+04 0.14808E-03 -0.64714E-04 2470 0.168E-02 0.152E-01
RMM: 12 -0.155319498661E+04 0.29301E-03 -0.26457E-04 2416 0.114E-02 0.787E-02
RMM: 13 -0.155319493367E+04 0.52939E-04 -0.95976E-05 2340 0.633E-03 0.401E-02
RMM: 14 -0.155319493354E+04 0.12584E-06 -0.36092E-05 1698 0.347E-03
45 T= 1372. E= -.14729368E+04 F= -.15531949E+04 E0= -.15532155E+04 EK= 0.50909E+02 SP= 0.29E+02 SK= 0.15E-01
Information: wavefunction orthogonal band 1205 0.8999
Information: wavefunction orthogonal band 1209 0.8874
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155310599808E+04 0.88936E-01 -0.16104E+00 2420 0.887E-01 0.589E-01
RMM: 2 -0.155315490558E+04 -0.48907E-01 -0.43545E-01 2906 0.343E-01 0.900E-01
RMM: 3 -0.155353889020E+04 -0.38398E+00 -0.77869E-02 2589 0.158E-01 0.547E+00
RMM: 4 -0.155344302072E+04 0.95869E-01 -0.45195E-02 2541 0.118E-01 0.452E+00
RMM: 5 -0.155322024660E+04 0.22277E+00 -0.30155E-02 2539 0.105E-01 0.145E+00
RMM: 6 -0.155317474947E+04 0.45497E-01 -0.13671E-02 2500 0.695E-02 0.977E-01
RMM: 7 -0.155315305478E+04 0.21695E-01 -0.50257E-03 2462 0.445E-02 0.398E-01
RMM: 8 -0.155315425662E+04 -0.12018E-02 -0.35864E-03 2588 0.335E-02 0.418E-01
RMM: 9 -0.155315633604E+04 -0.20794E-02 -0.25189E-03 2552 0.277E-02 0.407E-01
RMM: 10 -0.155315447508E+04 0.18610E-02 -0.18752E-03 2606 0.232E-02 0.303E-01
RMM: 11 -0.155315224299E+04 0.22321E-02 -0.92955E-04 2500 0.189E-02 0.183E-01
RMM: 12 -0.155315193266E+04 0.31032E-03 -0.38494E-04 2421 0.136E-02 0.120E-01
RMM: 13 -0.155315166998E+04 0.26268E-03 -0.11986E-04 2352 0.734E-03 0.538E-02
RMM: 14 -0.155315164876E+04 0.21222E-04 -0.53657E-05 1900 0.406E-03 0.290E-02
RMM: 15 -0.155315162658E+04 0.22183E-04 -0.16327E-05 1408 0.249E-03 0.195E-02
RMM: 16 -0.155315162539E+04 0.11894E-05 -0.87496E-06 1367 0.186E-03
46 T= 1378. E= -.14729259E+04 F= -.15531516E+04 E0= -.15531704E+04 EK= 0.51115E+02 SP= 0.29E+02 SK= 0.36E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155315765188E+04 -0.60253E-02 -0.16581E+00 2420 0.890E-01 0.583E-01
RMM: 2 -0.155322544674E+04 -0.67795E-01 -0.46168E-01 2926 0.346E-01 0.140E+00
RMM: 3 -0.155339190356E+04 -0.16646E+00 -0.65285E-02 2681 0.142E-01 0.389E+00
RMM: 4 -0.155362077165E+04 -0.22887E+00 -0.49059E-02 2528 0.121E-01 0.488E+00
RMM: 5 -0.155321496254E+04 0.40581E+00 -0.28746E-02 2495 0.104E-01 0.813E-01
RMM: 6 -0.155320791505E+04 0.70475E-02 -0.69130E-03 2509 0.585E-02 0.388E-01
RMM: 7 -0.155321991940E+04 -0.12004E-01 -0.68466E-03 2605 0.403E-02 0.703E-01
RMM: 8 -0.155320767800E+04 0.12241E-01 -0.33818E-03 2516 0.326E-02 0.351E-01
RMM: 9 -0.155320779022E+04 -0.11221E-03 -0.19047E-03 2512 0.263E-02 0.350E-01
RMM: 10 -0.155320820806E+04 -0.41784E-03 -0.16702E-03 2609 0.217E-02 0.308E-01
RMM: 11 -0.155320651702E+04 0.16910E-02 -0.97164E-04 2537 0.183E-02 0.196E-01
RMM: 12 -0.155320561747E+04 0.89956E-03 -0.34401E-04 2417 0.123E-02 0.941E-02
RMM: 13 -0.155320546245E+04 0.15502E-03 -0.10789E-04 2329 0.714E-03 0.389E-02
RMM: 14 -0.155320545164E+04 0.10804E-04 -0.41988E-05 1723 0.362E-03 0.280E-02
RMM: 15 -0.155320544658E+04 0.50639E-05 -0.13212E-05 1375 0.232E-03
47 T= 1389. E= -.14729177E+04 F= -.15532054E+04 E0= -.15532210E+04 EK= 0.51520E+02 SP= 0.29E+02 SK= 0.65E-01
Information: wavefunction orthogonal band 1208 0.8792
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155351104309E+04 -0.30559E+00 -0.15409E+00 2420 0.857E-01 0.558E-01
RMM: 2 -0.155355353309E+04 -0.42490E-01 -0.42261E-01 2915 0.333E-01 0.527E-01
RMM: 3 -0.155417698022E+04 -0.62345E+00 -0.78417E-02 2633 0.152E-01 0.689E+00
RMM: 4 -0.155365129073E+04 0.52569E+00 -0.38758E-02 2502 0.117E-01 0.198E+00
RMM: 5 -0.155363772938E+04 0.13561E-01 -0.23624E-02 2533 0.927E-02 0.227E+00
RMM: 6 -0.155355914281E+04 0.78587E-01 -0.10083E-02 2502 0.584E-02 0.582E-01
RMM: 7 -0.155355878081E+04 0.36200E-03 -0.57313E-03 2586 0.427E-02 0.442E-01
RMM: 8 -0.155356547501E+04 -0.66942E-02 -0.35834E-03 2555 0.320E-02 0.633E-01
RMM: 9 -0.155355684959E+04 0.86254E-02 -0.18675E-03 2509 0.245E-02 0.307E-01
RMM: 10 -0.155355625575E+04 0.59383E-03 -0.12389E-03 2518 0.220E-02 0.224E-01
RMM: 11 -0.155355617757E+04 0.78180E-04 -0.83618E-04 2505 0.184E-02 0.205E-01
RMM: 12 -0.155355561173E+04 0.56584E-03 -0.38867E-04 2432 0.136E-02 0.820E-02
RMM: 13 -0.155355551262E+04 0.99110E-04 -0.12785E-04 2380 0.741E-03 0.452E-02
RMM: 14 -0.155355551848E+04 -0.58555E-05 -0.52456E-05 1925 0.406E-03
48 T= 1410. E= -.14729274E+04 F= -.15535555E+04 E0= -.15535683E+04 EK= 0.52302E+02 SP= 0.28E+02 SK= 0.96E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155414132088E+04 -0.58581E+00 -0.15666E+00 2420 0.867E-01 0.596E-01
RMM: 2 -0.155429195959E+04 -0.15064E+00 -0.43000E-01 2911 0.335E-01 0.277E+00
RMM: 3 -0.155424455346E+04 0.47406E-01 -0.62305E-02 2714 0.138E-01 0.232E+00
RMM: 4 -0.155451584563E+04 -0.27129E+00 -0.52303E-02 2530 0.122E-01 0.439E+00
RMM: 5 -0.155425486470E+04 0.26098E+00 -0.31789E-02 2506 0.103E-01 0.155E+00
RMM: 6 -0.155418823032E+04 0.66634E-01 -0.92153E-03 2446 0.617E-02 0.457E-01
RMM: 7 -0.155419344154E+04 -0.52112E-02 -0.63266E-03 2628 0.410E-02 0.469E-01
RMM: 8 -0.155419988459E+04 -0.64431E-02 -0.44612E-03 2593 0.336E-02 0.588E-01
RMM: 9 -0.155418821383E+04 0.11671E-01 -0.22387E-03 2521 0.265E-02 0.353E-01
RMM: 10 -0.155418658369E+04 0.16301E-02 -0.12870E-03 2492 0.230E-02 0.188E-01
RMM: 11 -0.155418621846E+04 0.36523E-03 -0.65019E-04 2427 0.170E-02 0.134E-01
RMM: 12 -0.155418604805E+04 0.17041E-03 -0.25710E-04 2428 0.110E-02 0.769E-02
RMM: 13 -0.155418598719E+04 0.60858E-04 -0.98742E-05 2350 0.582E-03 0.350E-02
RMM: 14 -0.155418598739E+04 -0.19955E-06 -0.31172E-05 1669 0.335E-03
49 T= 1441. E= -.14729447E+04 F= -.15541860E+04 E0= -.15541988E+04 EK= 0.53444E+02 SP= 0.28E+02 SK= 0.12E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155483644517E+04 -0.65046E+00 -0.16815E+00 2420 0.891E-01 0.666E-01
RMM: 2 -0.155492264791E+04 -0.86203E-01 -0.48062E-01 2914 0.346E-01 0.113E+00
RMM: 3 -0.155510056338E+04 -0.17792E+00 -0.84171E-02 2569 0.163E-01 0.341E+00
RMM: 4 -0.155520481262E+04 -0.10425E+00 -0.50111E-02 2552 0.123E-01 0.474E+00
RMM: 5 -0.155500194099E+04 0.20287E+00 -0.23938E-02 2517 0.891E-02 0.248E+00
RMM: 6 -0.155489756195E+04 0.10438E+00 -0.15857E-02 2523 0.775E-02 0.847E-01
RMM: 7 -0.155488768524E+04 0.98767E-02 -0.57237E-03 2471 0.490E-02 0.453E-01
RMM: 8 -0.155489843048E+04 -0.10745E-01 -0.56089E-03 2618 0.364E-02 0.735E-01
RMM: 9 -0.155488927022E+04 0.91603E-02 -0.40998E-03 2617 0.323E-02 0.376E-01
RMM: 10 -0.155488648681E+04 0.27834E-02 -0.13953E-03 2454 0.241E-02 0.259E-01
RMM: 11 -0.155488687640E+04 -0.38958E-03 -0.10770E-03 2557 0.190E-02 0.252E-01
RMM: 12 -0.155488602357E+04 0.85282E-03 -0.58410E-04 2484 0.153E-02 0.133E-01
RMM: 13 -0.155488572846E+04 0.29511E-03 -0.22738E-04 2398 0.106E-02 0.658E-02
RMM: 14 -0.155488568351E+04 0.44947E-04 -0.88558E-05 2315 0.553E-03 0.439E-02
RMM: 15 -0.155488566999E+04 0.13522E-04 -0.30362E-05 1663 0.344E-03 0.322E-02
RMM: 16 -0.155488566679E+04 0.31997E-05 -0.13438E-05 1371 0.236E-03
50 T= 1475. E= -.14729768E+04 F= -.15548857E+04 E0= -.15549012E+04 EK= 0.54705E+02 SP= 0.27E+02 SK= 0.14E+00
Information: wavefunction orthogonal band 1209 0.8930
Information: wavefunction orthogonal band 1210 0.8850
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155522147768E+04 -0.33581E+00 -0.17325E+00 2420 0.903E-01 0.695E-01
RMM: 2 -0.155533159886E+04 -0.11012E+00 -0.48300E-01 2906 0.352E-01 0.219E+00
RMM: 3 -0.155543269629E+04 -0.10110E+00 -0.71859E-02 2697 0.148E-01 0.370E+00
RMM: 4 -0.155570285055E+04 -0.27015E+00 -0.60288E-02 2515 0.133E-01 0.430E+00
RMM: 5 -0.155532006116E+04 0.38279E+00 -0.33239E-02 2516 0.106E-01 0.164E+00
RMM: 6 -0.155527737225E+04 0.42689E-01 -0.12257E-02 2475 0.673E-02 0.491E-01
RMM: 7 -0.155527434345E+04 0.30288E-02 -0.46800E-03 2525 0.416E-02 0.435E-01
RMM: 8 -0.155527773652E+04 -0.33931E-02 -0.36703E-03 2588 0.322E-02 0.438E-01
RMM: 9 -0.155527503544E+04 0.27011E-02 -0.19950E-03 2523 0.242E-02 0.359E-01
RMM: 10 -0.155527362187E+04 0.14136E-02 -0.13659E-03 2562 0.216E-02 0.238E-01
RMM: 11 -0.155527352639E+04 0.95474E-04 -0.86353E-04 2527 0.179E-02 0.265E-01
RMM: 12 -0.155527233302E+04 0.11934E-02 -0.40716E-04 2444 0.136E-02 0.954E-02
RMM: 13 -0.155527219419E+04 0.13884E-03 -0.12005E-04 2347 0.758E-03 0.553E-02
RMM: 14 -0.155527216181E+04 0.32377E-04 -0.50104E-05 1847 0.416E-03 0.275E-02
RMM: 15 -0.155527216070E+04 0.11144E-05 -0.17964E-05 1436 0.262E-03
51 T= 1501. E= -.14729978E+04 F= -.15552722E+04 E0= -.15552929E+04 EK= 0.55699E+02 SP= 0.26E+02 SK= 0.15E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155504256900E+04 0.22959E+00 -0.18298E+00 2420 0.938E-01 0.695E-01
RMM: 2 -0.155511499649E+04 -0.72427E-01 -0.47648E-01 2900 0.363E-01 0.121E+00
RMM: 3 -0.155555841299E+04 -0.44342E+00 -0.84896E-02 2631 0.161E-01 0.622E+00
RMM: 4 -0.155554286628E+04 0.15547E-01 -0.68611E-02 2521 0.147E-01 0.481E+00
RMM: 5 -0.155521549824E+04 0.32737E+00 -0.44605E-02 2519 0.123E-01 0.206E+00
RMM: 6 -0.155509929189E+04 0.11621E+00 -0.16080E-02 2454 0.772E-02 0.678E-01
RMM: 7 -0.155509620719E+04 0.30847E-02 -0.77023E-03 2583 0.507E-02 0.433E-01
RMM: 8 -0.155509944108E+04 -0.32339E-02 -0.44139E-03 2589 0.350E-02 0.461E-01
RMM: 9 -0.155509564417E+04 0.37969E-02 -0.23709E-03 2510 0.270E-02 0.391E-01
RMM: 10 -0.155509393317E+04 0.17110E-02 -0.11532E-03 2481 0.210E-02 0.201E-01
RMM: 11 -0.155509422763E+04 -0.29446E-03 -0.94936E-04 2547 0.186E-02 0.262E-01
RMM: 12 -0.155509323599E+04 0.99164E-03 -0.51764E-04 2459 0.154E-02 0.133E-01
RMM: 13 -0.155509297802E+04 0.25797E-03 -0.20724E-04 2415 0.977E-03 0.748E-02
RMM: 14 -0.155509293672E+04 0.41304E-04 -0.71744E-05 2183 0.541E-03 0.346E-02
RMM: 15 -0.155509293310E+04 0.36172E-05 -0.38156E-05 1711 0.330E-03
52 T= 1514. E= -.14729848E+04 F= -.15550929E+04 E0= -.15551196E+04 EK= 0.56169E+02 SP= 0.26E+02 SK= 0.14E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155442504769E+04 0.66789E+00 -0.19908E+00 2420 0.982E-01 0.709E-01
RMM: 2 -0.155448981222E+04 -0.64765E-01 -0.49818E-01 2897 0.380E-01 0.104E+00
RMM: 3 -0.155486490121E+04 -0.37509E+00 -0.10414E-01 2546 0.183E-01 0.460E+00
RMM: 4 -0.155520879275E+04 -0.34389E+00 -0.62437E-02 2505 0.139E-01 0.767E+00
RMM: 5 -0.155449692877E+04 0.71186E+00 -0.29671E-02 2495 0.112E-01 0.109E+00
RMM: 6 -0.155449549609E+04 0.14327E-02 -0.14557E-02 2561 0.804E-02 0.691E-01
RMM: 7 -0.155448538166E+04 0.10114E-01 -0.72045E-03 2530 0.452E-02 0.605E-01
RMM: 8 -0.155448511635E+04 0.26531E-03 -0.51924E-03 2574 0.384E-02 0.594E-01
RMM: 9 -0.155448084313E+04 0.42732E-02 -0.25369E-03 2500 0.293E-02 0.376E-01
RMM: 10 -0.155448083196E+04 0.11172E-04 -0.15953E-03 2544 0.223E-02 0.307E-01
RMM: 11 -0.155447934326E+04 0.14887E-02 -0.11317E-03 2558 0.195E-02 0.228E-01
RMM: 12 -0.155447861397E+04 0.72929E-03 -0.60339E-04 2449 0.165E-02 0.123E-01
RMM: 13 -0.155447843728E+04 0.17669E-03 -0.22729E-04 2420 0.104E-02 0.774E-02
RMM: 14 -0.155447838014E+04 0.57138E-04 -0.86312E-05 2273 0.584E-03 0.417E-02
RMM: 15 -0.155447836207E+04 0.18071E-04 -0.33697E-05 1666 0.351E-03 0.297E-02
RMM: 16 -0.155447835585E+04 0.62165E-05 -0.13665E-05 1368 0.241E-03
53 T= 1515. E= -.14729573E+04 F= -.15544784E+04 E0= -.15545106E+04 EK= 0.56207E+02 SP= 0.25E+02 SK= 0.14E+00
Information: wavefunction orthogonal band 1208 0.8803
Information: wavefunction orthogonal band 1210 0.8873
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155374198183E+04 0.73638E+00 -0.19875E+00 2420 0.988E-01 0.656E-01
RMM: 2 -0.155390314652E+04 -0.16116E+00 -0.49636E-01 2886 0.381E-01 0.274E+00
RMM: 3 -0.155391680870E+04 -0.13662E-01 -0.83006E-02 2693 0.159E-01 0.313E+00
RMM: 4 -0.155424544914E+04 -0.32864E+00 -0.61446E-02 2535 0.134E-01 0.532E+00
RMM: 5 -0.155380157576E+04 0.44387E+00 -0.30565E-02 2487 0.109E-01 0.704E-01
RMM: 6 -0.155379566879E+04 0.59070E-02 -0.77501E-03 2526 0.601E-02 0.403E-01
RMM: 7 -0.155379972538E+04 -0.40566E-02 -0.58442E-03 2621 0.390E-02 0.531E-01
RMM: 8 -0.155380369399E+04 -0.39686E-02 -0.43388E-03 2579 0.342E-02 0.583E-01
RMM: 9 -0.155379689883E+04 0.67952E-02 -0.24514E-03 2533 0.285E-02 0.345E-01
RMM: 10 -0.155379724285E+04 -0.34402E-03 -0.17486E-03 2590 0.230E-02 0.315E-01
RMM: 11 -0.155379694568E+04 0.29717E-03 -0.14255E-03 2633 0.201E-02 0.296E-01
RMM: 12 -0.155379460638E+04 0.23393E-02 -0.56506E-04 2458 0.154E-02 0.105E-01
RMM: 13 -0.155379450355E+04 0.10283E-03 -0.16715E-04 2397 0.902E-03 0.608E-02
RMM: 14 -0.155379449333E+04 0.10225E-04 -0.65265E-05 2100 0.487E-03 0.356E-02
RMM: 15 -0.155379447243E+04 0.20899E-04 -0.27439E-05 1621 0.317E-03 0.283E-02
RMM: 16 -0.155379446802E+04 0.44119E-05 -0.12498E-05 1369 0.232E-03
54 T= 1514. E= -.14729360E+04 F= -.15537945E+04 E0= -.15538301E+04 EK= 0.56156E+02 SP= 0.25E+02 SK= 0.13E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155325398369E+04 0.54049E+00 -0.19157E+00 2420 0.968E-01 0.664E-01
RMM: 2 -0.155337610202E+04 -0.12212E+00 -0.48370E-01 2898 0.372E-01 0.223E+00
RMM: 3 -0.155344838157E+04 -0.72280E-01 -0.78367E-02 2740 0.153E-01 0.346E+00
RMM: 4 -0.155343116160E+04 0.17220E-01 -0.44695E-02 2565 0.118E-01 0.244E+00
RMM: 5 -0.155341914929E+04 0.12012E-01 -0.27656E-02 2540 0.926E-02 0.222E+00
RMM: 6 -0.155331187049E+04 0.10728E+00 -0.10971E-02 2460 0.611E-02 0.703E-01
RMM: 7 -0.155330867253E+04 0.31980E-02 -0.48985E-03 2547 0.417E-02 0.443E-01
RMM: 8 -0.155331571805E+04 -0.70455E-02 -0.42543E-03 2590 0.321E-02 0.586E-01
RMM: 9 -0.155330732140E+04 0.83967E-02 -0.24420E-03 2553 0.280E-02 0.296E-01
RMM: 10 -0.155330695680E+04 0.36460E-03 -0.13662E-03 2504 0.234E-02 0.233E-01
RMM: 11 -0.155330570041E+04 0.12564E-02 -0.91992E-04 2491 0.196E-02 0.164E-01
RMM: 12 -0.155330550683E+04 0.19358E-03 -0.41766E-04 2421 0.141E-02 0.875E-02
RMM: 13 -0.155330540879E+04 0.98037E-04 -0.12730E-04 2424 0.744E-03 0.518E-02
RMM: 14 -0.155330538827E+04 0.20523E-04 -0.48501E-05 1848 0.402E-03 0.311E-02
RMM: 15 -0.155330538136E+04 0.69066E-05 -0.19352E-05 1444 0.272E-03
55 T= 1516. E= -.14729443E+04 F= -.15533054E+04 E0= -.15533393E+04 EK= 0.56258E+02 SP= 0.24E+02 SK= 0.12E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155281708260E+04 0.48831E+00 -0.18515E+00 2420 0.956E-01 0.668E-01
RMM: 2 -0.155291207376E+04 -0.94991E-01 -0.46210E-01 2890 0.367E-01 0.139E+00
RMM: 3 -0.155304926365E+04 -0.13719E+00 -0.90336E-02 2641 0.164E-01 0.317E+00
RMM: 4 -0.155369372326E+04 -0.64446E+00 -0.64332E-02 2575 0.131E-01 0.766E+00
RMM: 5 -0.155295023891E+04 0.74348E+00 -0.36980E-02 2511 0.116E-01 0.202E+00
RMM: 6 -0.155287305805E+04 0.77181E-01 -0.16814E-02 2488 0.871E-02 0.643E-01
RMM: 7 -0.155287224877E+04 0.80929E-03 -0.86821E-03 2606 0.506E-02 0.566E-01
RMM: 8 -0.155288489322E+04 -0.12644E-01 -0.65827E-03 2572 0.413E-02 0.819E-01
RMM: 9 -0.155286771792E+04 0.17175E-01 -0.30425E-03 2493 0.326E-02 0.297E-01
RMM: 10 -0.155286777658E+04 -0.58661E-04 -0.15521E-03 2496 0.244E-02 0.262E-01
RMM: 11 -0.155286690502E+04 0.87156E-03 -0.11383E-03 2533 0.206E-02 0.185E-01
RMM: 12 -0.155286662721E+04 0.27781E-03 -0.53257E-04 2423 0.157E-02 0.837E-02
RMM: 13 -0.155286655767E+04 0.69544E-04 -0.16526E-04 2439 0.834E-03 0.656E-02
RMM: 14 -0.155286647397E+04 0.83694E-04 -0.92753E-05 2285 0.513E-03 0.407E-02
RMM: 15 -0.155286645194E+04 0.22035E-04 -0.34175E-05 1728 0.355E-03 0.233E-02
RMM: 16 -0.155286644784E+04 0.41016E-05 -0.18819E-05 1416 0.259E-03
56 T= 1520. E= -.14729666E+04 F= -.15528664E+04 E0= -.15528951E+04 EK= 0.56381E+02 SP= 0.23E+02 SK= 0.12E+00
Information: wavefunction orthogonal band 1204 0.8797
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155208677906E+04 0.77967E+00 -0.18624E+00 2420 0.963E-01 0.683E-01
RMM: 2 -0.155213619620E+04 -0.49417E-01 -0.45990E-01 2902 0.369E-01 0.860E-01
RMM: 3 -0.155298255830E+04 -0.84636E+00 -0.10076E-01 2603 0.174E-01 0.808E+00
RMM: 4 -0.155236216482E+04 0.62039E+00 -0.59455E-02 2479 0.144E-01 0.340E+00
RMM: 5 -0.155220485330E+04 0.15731E+00 -0.30177E-02 2512 0.111E-01 0.170E+00
RMM: 6 -0.155216125990E+04 0.43593E-01 -0.15504E-02 2513 0.700E-02 0.989E-01
RMM: 7 -0.155214255386E+04 0.18706E-01 -0.70814E-03 2492 0.499E-02 0.588E-01
RMM: 8 -0.155215058596E+04 -0.80321E-02 -0.59491E-03 2597 0.394E-02 0.763E-01
RMM: 9 -0.155213802715E+04 0.12559E-01 -0.31327E-03 2532 0.320E-02 0.364E-01
RMM: 10 -0.155213629388E+04 0.17333E-02 -0.14102E-03 2461 0.243E-02 0.228E-01
RMM: 11 -0.155213698705E+04 -0.69316E-03 -0.12841E-03 2567 0.213E-02 0.240E-01
RMM: 12 -0.155213581500E+04 0.11720E-02 -0.58838E-04 2430 0.167E-02 0.937E-02
RMM: 13 -0.155213575904E+04 0.55956E-04 -0.19679E-04 2444 0.921E-03 0.694E-02
RMM: 14 -0.155213574377E+04 0.15270E-04 -0.74016E-05 2183 0.514E-03 0.468E-02
RMM: 15 -0.155213571599E+04 0.27782E-04 -0.29140E-05 1650 0.314E-03 0.276E-02
RMM: 16 -0.155213572508E+04 -0.90897E-05 -0.12975E-05 1367 0.228E-03
57 T= 1515. E= -.14729806E+04 F= -.15521357E+04 E0= -.15521594E+04 EK= 0.56203E+02 SP= 0.23E+02 SK= 0.11E+00
Information: wavefunction orthogonal band 1205 0.8985
Information: wavefunction orthogonal band 1210 0.8821
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155091849374E+04 0.12172E+01 -0.18960E+00 2420 0.971E-01 0.708E-01
RMM: 2 -0.155098861795E+04 -0.70124E-01 -0.45349E-01 2886 0.375E-01 0.122E+00
RMM: 3 -0.155124928593E+04 -0.26067E+00 -0.95780E-02 2595 0.171E-01 0.388E+00
RMM: 4 -0.155134259229E+04 -0.93306E-01 -0.46802E-02 2490 0.124E-01 0.541E+00
RMM: 5 -0.155099046106E+04 0.35213E+00 -0.20428E-02 2495 0.877E-02 0.133E+00
RMM: 6 -0.155097156164E+04 0.18899E-01 -0.10159E-02 2509 0.685E-02 0.521E-01
RMM: 7 -0.155099184720E+04 -0.20286E-01 -0.89828E-03 2629 0.450E-02 0.903E-01
RMM: 8 -0.155096885191E+04 0.22995E-01 -0.45823E-03 2525 0.372E-02 0.320E-01
RMM: 9 -0.155097101254E+04 -0.21606E-02 -0.23052E-03 2504 0.280E-02 0.405E-01
RMM: 10 -0.155096927322E+04 0.17393E-02 -0.18670E-03 2617 0.223E-02 0.315E-01
RMM: 11 -0.155096867629E+04 0.59693E-03 -0.13084E-03 2626 0.196E-02 0.222E-01
RMM: 12 -0.155096697535E+04 0.17009E-02 -0.51642E-04 2452 0.147E-02 0.102E-01
RMM: 13 -0.155096683167E+04 0.14368E-03 -0.17572E-04 2402 0.903E-03 0.533E-02
RMM: 14 -0.155096679998E+04 0.31693E-04 -0.77641E-05 2197 0.495E-03 0.355E-02
RMM: 15 -0.155096679687E+04 0.31106E-05 -0.29486E-05 1678 0.316E-03
58 T= 1499. E= -.14729478E+04 F= -.15509668E+04 E0= -.15509880E+04 EK= 0.55616E+02 SP= 0.22E+02 SK= 0.11E+00
Information: wavefunction orthogonal band 1209 0.8887
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154965594524E+04 0.13109E+01 -0.19080E+00 2420 0.982E-01 0.639E-01
RMM: 2 -0.154978457688E+04 -0.12863E+00 -0.43958E-01 2862 0.377E-01 0.220E+00
RMM: 3 -0.154983078084E+04 -0.46204E-01 -0.80773E-02 2733 0.155E-01 0.323E+00
RMM: 4 -0.155013793318E+04 -0.30715E+00 -0.52511E-02 2566 0.122E-01 0.486E+00
RMM: 5 -0.154975162165E+04 0.38631E+00 -0.34108E-02 2517 0.109E-01 0.137E+00
RMM: 6 -0.154970721133E+04 0.44410E-01 -0.11522E-02 2479 0.678E-02 0.615E-01
RMM: 7 -0.154970339177E+04 0.38196E-02 -0.49853E-03 2536 0.424E-02 0.444E-01
RMM: 8 -0.154970314332E+04 0.24845E-03 -0.31022E-03 2542 0.322E-02 0.344E-01
RMM: 9 -0.154970888479E+04 -0.57415E-02 -0.34072E-03 2662 0.309E-02 0.519E-01
RMM: 10 -0.154970429902E+04 0.45858E-02 -0.25862E-03 2644 0.265E-02 0.316E-01
RMM: 11 -0.154970251804E+04 0.17810E-02 -0.12462E-03 2513 0.213E-02 0.211E-01
RMM: 12 -0.154970151096E+04 0.10071E-02 -0.44698E-04 2420 0.148E-02 0.956E-02
RMM: 13 -0.154970141292E+04 0.98038E-04 -0.13900E-04 2387 0.796E-03 0.633E-02
RMM: 14 -0.154970137468E+04 0.38244E-04 -0.61898E-05 2063 0.468E-03 0.408E-02
RMM: 15 -0.154970136312E+04 0.11559E-04 -0.29724E-05 1683 0.331E-03 0.252E-02
RMM: 16 -0.154970135509E+04 0.80266E-05 -0.14844E-05 1365 0.241E-03
59 T= 1481. E= -.14728973E+04 F= -.15497014E+04 E0= -.15497235E+04 EK= 0.54944E+02 SP= 0.22E+02 SK= 0.11E+00
Information: wavefunction orthogonal band 1208 0.8935
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154887207325E+04 0.82929E+00 -0.17847E+00 2420 0.946E-01 0.618E-01
RMM: 2 -0.154903285487E+04 -0.16078E+00 -0.41863E-01 2853 0.364E-01 0.237E+00
RMM: 3 -0.154900962047E+04 0.23234E-01 -0.77769E-02 2682 0.153E-01 0.278E+00
RMM: 4 -0.154928307596E+04 -0.27346E+00 -0.46870E-02 2623 0.112E-01 0.460E+00
RMM: 5 -0.154899974322E+04 0.28333E+00 -0.34470E-02 2544 0.105E-01 0.171E+00
RMM: 6 -0.154891738898E+04 0.82354E-01 -0.12113E-02 2459 0.712E-02 0.476E-01
RMM: 7 -0.154891779500E+04 -0.40602E-03 -0.64770E-03 2622 0.425E-02 0.419E-01
RMM: 8 -0.154893057227E+04 -0.12777E-01 -0.61369E-03 2642 0.377E-02 0.721E-01
RMM: 9 -0.154891711586E+04 0.13456E-01 -0.38450E-03 2579 0.332E-02 0.370E-01
RMM: 10 -0.154891556654E+04 0.15493E-02 -0.22439E-03 2547 0.285E-02 0.257E-01
RMM: 11 -0.154891528315E+04 0.28339E-03 -0.10666E-03 2470 0.210E-02 0.208E-01
RMM: 12 -0.154891460756E+04 0.67559E-03 -0.43539E-04 2425 0.142E-02 0.852E-02
RMM: 13 -0.154891455540E+04 0.52159E-04 -0.16069E-04 2404 0.840E-03 0.639E-02
RMM: 14 -0.154891453017E+04 0.25232E-04 -0.74506E-05 2200 0.515E-03 0.441E-02
RMM: 15 -0.154891451646E+04 0.13710E-04 -0.41118E-05 1796 0.361E-03 0.308E-02
RMM: 16 -0.154891449811E+04 0.18353E-04 -0.17879E-05 1395 0.256E-03 0.204E-02
RMM: 17 -0.154891449151E+04 0.65949E-05 -0.97666E-06 1365 0.185E-03
60 T= 1475. E= -.14728830E+04 F= -.15489145E+04 E0= -.15489391E+04 EK= 0.54728E+02 SP= 0.21E+02 SK= 0.12E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154874764490E+04 0.16685E+00 -0.16022E+00 2420 0.878E-01 0.598E-01
RMM: 2 -0.154889165481E+04 -0.14401E+00 -0.41211E-01 2880 0.346E-01 0.203E+00
RMM: 3 -0.154883446913E+04 0.57186E-01 -0.72033E-02 2617 0.150E-01 0.180E+00
RMM: 4 -0.154940933039E+04 -0.57486E+00 -0.56666E-02 2640 0.117E-01 0.646E+00
RMM: 5 -0.154889690679E+04 0.51242E+00 -0.35504E-02 2533 0.107E-01 0.207E+00
RMM: 6 -0.154879250857E+04 0.10440E+00 -0.14067E-02 2468 0.811E-02 0.437E-01
RMM: 7 -0.154879554994E+04 -0.30414E-02 -0.87501E-03 2644 0.467E-02 0.468E-01
RMM: 8 -0.154880705830E+04 -0.11508E-01 -0.66332E-03 2613 0.390E-02 0.770E-01
RMM: 9 -0.154879052172E+04 0.16537E-01 -0.29714E-03 2506 0.314E-02 0.251E-01
RMM: 10 -0.154879044552E+04 0.76200E-04 -0.15433E-03 2495 0.238E-02 0.208E-01
RMM: 11 -0.154879029398E+04 0.15154E-03 -0.81341E-04 2473 0.177E-02 0.173E-01
RMM: 12 -0.154878974507E+04 0.54891E-03 -0.36029E-04 2430 0.127E-02 0.767E-02
RMM: 13 -0.154878970663E+04 0.38432E-04 -0.14879E-04 2403 0.797E-03 0.561E-02
RMM: 14 -0.154878970117E+04 0.54667E-05 -0.66226E-05 2084 0.479E-03
61 T= 1487. E= -.14729153E+04 F= -.15487897E+04 E0= -.15488148E+04 EK= 0.55150E+02 SP= 0.21E+02 SK= 0.13E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154885704890E+04 -0.67342E-01 -0.16777E+00 2420 0.909E-01 0.675E-01
RMM: 2 -0.154938404969E+04 -0.52700E+00 -0.44009E-01 2878 0.356E-01 0.562E+00
RMM: 3 -0.154893333434E+04 0.45072E+00 -0.80097E-02 2611 0.161E-01 0.171E+00
RMM: 4 -0.154935449806E+04 -0.42116E+00 -0.80059E-02 2578 0.145E-01 0.414E+00
RMM: 5 -0.154903194253E+04 0.32256E+00 -0.48477E-02 2543 0.118E-01 0.248E+00
RMM: 6 -0.154890667910E+04 0.12526E+00 -0.17258E-02 2447 0.814E-02 0.716E-01
RMM: 7 -0.154890207557E+04 0.46035E-02 -0.61962E-03 2532 0.473E-02 0.354E-01
RMM: 8 -0.154890291152E+04 -0.83595E-03 -0.38559E-03 2587 0.334E-02 0.342E-01
RMM: 9 -0.154890343376E+04 -0.52224E-03 -0.23211E-03 2512 0.286E-02 0.359E-01
RMM: 10 -0.154890528096E+04 -0.18472E-02 -0.20744E-03 2630 0.235E-02 0.385E-01
RMM: 11 -0.154890219152E+04 0.30894E-02 -0.12683E-03 2560 0.204E-02 0.191E-01
RMM: 12 -0.154890173108E+04 0.46044E-03 -0.49911E-04 2435 0.143E-02 0.154E-01
RMM: 13 -0.154890118811E+04 0.54297E-03 -0.15960E-04 2354 0.858E-03 0.579E-02
RMM: 14 -0.154890117053E+04 0.17575E-04 -0.57192E-05 1989 0.488E-03 0.396E-02
RMM: 15 -0.154890115441E+04 0.16120E-04 -0.28427E-05 1615 0.316E-03 0.260E-02
RMM: 16 -0.154890115146E+04 0.29557E-05 -0.14144E-05 1370 0.232E-03
62 T= 1505. E= -.14729468E+04 F= -.15489012E+04 E0= -.15489239E+04 EK= 0.55828E+02 SP= 0.20E+02 SK= 0.13E+00
Information: wavefunction orthogonal band 1208 0.8942
Information: wavefunction orthogonal band 1209 0.8907
Information: wavefunction orthogonal band 1210 0.8794
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154872736676E+04 0.17379E+00 -0.18574E+00 2420 0.975E-01 0.753E-01
RMM: 2 -0.154888176402E+04 -0.15440E+00 -0.43887E-01 2853 0.367E-01 0.219E+00
RMM: 3 -0.154899881393E+04 -0.11705E+00 -0.84132E-02 2679 0.158E-01 0.420E+00
RMM: 4 -0.154940520390E+04 -0.40639E+00 -0.81821E-02 2598 0.143E-01 0.508E+00
RMM: 5 -0.154890643695E+04 0.49877E+00 -0.58937E-02 2566 0.134E-01 0.279E+00
RMM: 6 -0.154878104541E+04 0.12539E+00 -0.22477E-02 2476 0.930E-02 0.745E-01
RMM: 7 -0.154877678001E+04 0.42654E-02 -0.84143E-03 2546 0.541E-02 0.499E-01
RMM: 8 -0.154877544763E+04 0.13324E-02 -0.46775E-03 2607 0.353E-02 0.393E-01
RMM: 9 -0.154878418166E+04 -0.87340E-02 -0.43134E-03 2641 0.322E-02 0.605E-01
RMM: 10 -0.154877545030E+04 0.87314E-02 -0.30613E-03 2615 0.297E-02 0.349E-01
RMM: 11 -0.154877478343E+04 0.66687E-03 -0.15237E-03 2492 0.249E-02 0.283E-01
RMM: 12 -0.154877419516E+04 0.58826E-03 -0.77700E-04 2455 0.183E-02 0.152E-01
RMM: 13 -0.154877338511E+04 0.81005E-03 -0.31846E-04 2417 0.121E-02 0.894E-02
RMM: 14 -0.154877325838E+04 0.12673E-03 -0.12203E-04 2395 0.715E-03 0.569E-02
RMM: 15 -0.154877320417E+04 0.54208E-04 -0.79255E-05 2175 0.473E-03 0.456E-02
RMM: 16 -0.154877317961E+04 0.24556E-04 -0.44855E-05 1901 0.363E-03 0.265E-02
RMM: 17 -0.154877316965E+04 0.99663E-05 -0.32683E-05 1646 0.286E-03
63 T= 1517. E= -.14729520E+04 F= -.15487732E+04 E0= -.15487918E+04 EK= 0.56294E+02 SP= 0.19E+02 SK= 0.13E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154827446789E+04 0.49871E+00 -0.19359E+00 2420 0.987E-01 0.712E-01
RMM: 2 -0.154832838801E+04 -0.53920E-01 -0.46201E-01 2876 0.374E-01 0.850E-01
RMM: 3 -0.154932652865E+04 -0.99814E+00 -0.11352E-01 2628 0.179E-01 0.866E+00
RMM: 4 -0.154845024841E+04 0.87628E+00 -0.62281E-02 2486 0.148E-01 0.287E+00
RMM: 5 -0.154836112027E+04 0.89128E-01 -0.27795E-02 2499 0.112E-01 0.142E+00
RMM: 6 -0.154839029861E+04 -0.29178E-01 -0.16611E-02 2627 0.625E-02 0.154E+00
RMM: 7 -0.154832689869E+04 0.63400E-01 -0.98386E-03 2517 0.547E-02 0.447E-01
RMM: 8 -0.154833429505E+04 -0.73964E-02 -0.46092E-03 2508 0.393E-02 0.630E-01
RMM: 9 -0.154832853498E+04 0.57601E-02 -0.33368E-03 2557 0.303E-02 0.441E-01
RMM: 10 -0.154832436202E+04 0.41730E-02 -0.17907E-03 2502 0.266E-02 0.273E-01
RMM: 11 -0.154832502579E+04 -0.66377E-03 -0.14678E-03 2543 0.236E-02 0.234E-01
RMM: 12 -0.154832377976E+04 0.12460E-02 -0.71185E-04 2442 0.180E-02 0.118E-01
RMM: 13 -0.154832365319E+04 0.12657E-03 -0.23178E-04 2413 0.103E-02 0.737E-02
RMM: 14 -0.154832363121E+04 0.21982E-04 -0.91067E-05 2336 0.592E-03 0.405E-02
RMM: 15 -0.154832361035E+04 0.20860E-04 -0.50699E-05 1911 0.373E-03 0.343E-02
RMM: 16 -0.154832360120E+04 0.91484E-05 -0.20591E-05 1477 0.272E-03
64 T= 1522. E= -.14729282E+04 F= -.15483236E+04 E0= -.15483381E+04 EK= 0.56454E+02 SP= 0.19E+02 SK= 0.12E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154778736071E+04 0.53625E+00 -0.18627E+00 2420 0.967E-01 0.683E-01
RMM: 2 -0.154802576342E+04 -0.23840E+00 -0.46711E-01 2869 0.373E-01 0.347E+00
RMM: 3 -0.154791431748E+04 0.11145E+00 -0.83410E-02 2701 0.157E-01 0.252E+00
RMM: 4 -0.154843823504E+04 -0.52392E+00 -0.71826E-02 2586 0.134E-01 0.487E+00
RMM: 5 -0.154792921756E+04 0.50902E+00 -0.49702E-02 2544 0.123E-01 0.220E+00
RMM: 6 -0.154783977035E+04 0.89447E-01 -0.15455E-02 2452 0.792E-02 0.514E-01
RMM: 7 -0.154783975734E+04 0.13013E-04 -0.88242E-03 2649 0.468E-02 0.449E-01
RMM: 8 -0.154784354623E+04 -0.37889E-02 -0.47334E-03 2538 0.362E-02 0.536E-01
RMM: 9 -0.154784257012E+04 0.97611E-03 -0.37201E-03 2594 0.316E-02 0.522E-01
RMM: 10 -0.154783676747E+04 0.58026E-02 -0.21184E-03 2511 0.280E-02 0.251E-01
RMM: 11 -0.154783608127E+04 0.68621E-03 -0.11131E-03 2468 0.215E-02 0.198E-01
RMM: 12 -0.154783565513E+04 0.42613E-03 -0.48929E-04 2441 0.149E-02 0.114E-01
RMM: 13 -0.154783553742E+04 0.11772E-03 -0.19038E-04 2404 0.914E-03 0.716E-02
RMM: 14 -0.154783549846E+04 0.38955E-04 -0.82801E-05 2255 0.549E-03 0.412E-02
RMM: 15 -0.154783548220E+04 0.16266E-04 -0.31900E-05 1687 0.358E-03 0.293E-02
RMM: 16 -0.154783547324E+04 0.89620E-05 -0.14892E-05 1367 0.242E-03
65 T= 1524. E= -.14729095E+04 F= -.15478355E+04 E0= -.15478472E+04 EK= 0.56552E+02 SP= 0.18E+02 SK= 0.11E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154749432161E+04 0.34116E+00 -0.19118E+00 2420 0.974E-01 0.683E-01
RMM: 2 -0.154780893117E+04 -0.31461E+00 -0.52249E-01 2894 0.376E-01 0.376E+00
RMM: 3 -0.154761255517E+04 0.19638E+00 -0.83635E-02 2680 0.160E-01 0.243E+00
RMM: 4 -0.154799291524E+04 -0.38036E+00 -0.72220E-02 2620 0.134E-01 0.409E+00
RMM: 5 -0.154775116773E+04 0.24175E+00 -0.58156E-02 2597 0.123E-01 0.283E+00
RMM: 6 -0.154756124693E+04 0.18992E+00 -0.20785E-02 2474 0.890E-02 0.691E-01
RMM: 7 -0.154755141400E+04 0.98329E-02 -0.10606E-02 2629 0.526E-02 0.369E-01
RMM: 8 -0.154756648472E+04 -0.15071E-01 -0.68695E-03 2655 0.371E-02 0.806E-01
RMM: 9 -0.154755049016E+04 0.15995E-01 -0.35408E-03 2534 0.321E-02 0.361E-01
RMM: 10 -0.154754921925E+04 0.12709E-02 -0.21630E-03 2554 0.268E-02 0.233E-01
RMM: 11 -0.154755021761E+04 -0.99835E-03 -0.11004E-03 2494 0.205E-02 0.262E-01
RMM: 12 -0.154754852135E+04 0.16963E-02 -0.59777E-04 2461 0.156E-02 0.127E-01
RMM: 13 -0.154754819495E+04 0.32640E-03 -0.20564E-04 2411 0.101E-02 0.584E-02
RMM: 14 -0.154754819276E+04 0.21960E-05 -0.74082E-05 2219 0.541E-03
66 T= 1532. E= -.14729028E+04 F= -.15475482E+04 E0= -.15475576E+04 EK= 0.56818E+02 SP= 0.18E+02 SK= 0.99E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154747092668E+04 0.77268E-01 -0.19270E+00 2420 0.980E-01 0.726E-01
RMM: 2 -0.154773328768E+04 -0.26236E+00 -0.50574E-01 2902 0.374E-01 0.378E+00
RMM: 3 -0.154765614709E+04 0.77141E-01 -0.88332E-02 2651 0.164E-01 0.310E+00
RMM: 4 -0.154817833958E+04 -0.52219E+00 -0.83858E-02 2654 0.137E-01 0.469E+00
RMM: 5 -0.154764587142E+04 0.53247E+00 -0.56660E-02 2558 0.129E-01 0.277E+00
RMM: 6 -0.154753270968E+04 0.11316E+00 -0.21762E-02 2486 0.902E-02 0.808E-01
RMM: 7 -0.154752517325E+04 0.75364E-02 -0.10629E-02 2639 0.537E-02 0.439E-01
RMM: 8 -0.154752650022E+04 -0.13270E-02 -0.54368E-03 2610 0.382E-02 0.406E-01
RMM: 9 -0.154753780170E+04 -0.11301E-01 -0.52912E-03 2673 0.360E-02 0.685E-01
RMM: 10 -0.154752515792E+04 0.12644E-01 -0.30310E-03 2566 0.300E-02 0.320E-01
RMM: 11 -0.154752433902E+04 0.81889E-03 -0.12299E-03 2478 0.220E-02 0.237E-01
RMM: 12 -0.154752368461E+04 0.65441E-03 -0.60483E-04 2452 0.161E-02 0.169E-01
RMM: 13 -0.154752324034E+04 0.44427E-03 -0.26751E-04 2429 0.107E-02 0.928E-02
RMM: 14 -0.154752313422E+04 0.10612E-03 -0.93642E-05 2309 0.616E-03 0.584E-02
RMM: 15 -0.154752309284E+04 0.41380E-04 -0.37584E-05 1742 0.372E-03 0.422E-02
RMM: 16 -0.154752308052E+04 0.12326E-04 -0.15086E-05 1391 0.251E-03 0.284E-02
RMM: 17 -0.154752307694E+04 0.35790E-05 -0.86581E-06 1366 0.187E-03
67 T= 1545. E= -.14728998E+04 F= -.15475231E+04 E0= -.15475301E+04 EK= 0.57317E+02 SP= 0.17E+02 SK= 0.86E-01
Information: wavefunction orthogonal band 1209 0.8805
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154771770337E+04 -0.19462E+00 -0.20112E+00 2420 0.975E-01 0.727E-01
RMM: 2 -0.154805474134E+04 -0.33704E+00 -0.56001E-01 2913 0.381E-01 0.463E+00
RMM: 3 -0.154785251849E+04 0.20222E+00 -0.90174E-02 2623 0.170E-01 0.237E+00
RMM: 4 -0.154871613384E+04 -0.86362E+00 -0.96474E-02 2625 0.151E-01 0.602E+00
RMM: 5 -0.154782131917E+04 0.89481E+00 -0.49119E-02 2524 0.125E-01 0.144E+00
RMM: 6 -0.154779547768E+04 0.25841E-01 -0.20446E-02 2590 0.780E-02 0.974E-01
RMM: 7 -0.154777847750E+04 0.17000E-01 -0.68180E-03 2509 0.484E-02 0.474E-01
RMM: 8 -0.154778236591E+04 -0.38884E-02 -0.51467E-03 2641 0.370E-02 0.527E-01
RMM: 9 -0.154778078652E+04 0.15794E-02 -0.34185E-03 2559 0.325E-02 0.469E-01
RMM: 10 -0.154778030832E+04 0.47820E-03 -0.21783E-03 2566 0.250E-02 0.410E-01
RMM: 11 -0.154777847092E+04 0.18374E-02 -0.15107E-03 2569 0.218E-02 0.250E-01
RMM: 12 -0.154777609437E+04 0.23765E-02 -0.67697E-04 2454 0.171E-02 0.126E-01
RMM: 13 -0.154777598986E+04 0.10451E-03 -0.22234E-04 2415 0.105E-02 0.841E-02
RMM: 14 -0.154777583645E+04 0.15341E-03 -0.84358E-05 2267 0.527E-03 0.388E-02
RMM: 15 -0.154777581826E+04 0.18188E-04 -0.35344E-05 1732 0.336E-03 0.278E-02
RMM: 16 -0.154777581138E+04 0.68853E-05 -0.16606E-05 1393 0.247E-03
68 T= 1565. E= -.14729069E+04 F= -.15477758E+04 E0= -.15477849E+04 EK= 0.58046E+02 SP= 0.17E+02 SK= 0.70E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154815908053E+04 -0.38326E+00 -0.19276E+00 2420 0.949E-01 0.733E-01
RMM: 2 -0.154827148193E+04 -0.11240E+00 -0.55439E-01 2930 0.370E-01 0.212E+00
RMM: 3 -0.154846044831E+04 -0.18897E+00 -0.84756E-02 2679 0.160E-01 0.430E+00
RMM: 4 -0.154840973342E+04 0.50715E-01 -0.41486E-02 2528 0.120E-01 0.300E+00
RMM: 5 -0.154823937606E+04 0.17036E+00 -0.20089E-02 2510 0.855E-02 0.122E+00
RMM: 6 -0.154821884832E+04 0.20528E-01 -0.75501E-03 2525 0.555E-02 0.387E-01
RMM: 7 -0.154822636866E+04 -0.75203E-02 -0.46313E-03 2626 0.358E-02 0.564E-01
RMM: 8 -0.154822421903E+04 0.21496E-02 -0.35969E-03 2620 0.296E-02 0.447E-01
RMM: 9 -0.154821842490E+04 0.57941E-02 -0.14016E-03 2483 0.233E-02 0.221E-01
RMM: 10 -0.154821984896E+04 -0.14241E-02 -0.12923E-03 2577 0.210E-02 0.256E-01
RMM: 11 -0.154822253311E+04 -0.26841E-02 -0.14365E-03 2706 0.192E-02 0.386E-01
RMM: 12 -0.154821805409E+04 0.44790E-02 -0.73717E-04 2558 0.152E-02 0.100E-01
RMM: 13 -0.154821787110E+04 0.18299E-03 -0.16435E-04 2357 0.875E-03 0.456E-02
RMM: 14 -0.154821786203E+04 0.90669E-05 -0.64198E-05 2058 0.445E-03
69 T= 1588. E= -.14729209E+04 F= -.15482179E+04 E0= -.15482347E+04 EK= 0.58901E+02 SP= 0.16E+02 SK= 0.49E-01
Information: wavefunction orthogonal band 1210 0.8820
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154859511614E+04 -0.37725E+00 -0.18268E+00 2420 0.942E-01 0.765E-01
RMM: 2 -0.154908231295E+04 -0.48720E+00 -0.50394E-01 2892 0.361E-01 0.536E+00
RMM: 3 -0.154870315851E+04 0.37915E+00 -0.89646E-02 2597 0.170E-01 0.216E+00
RMM: 4 -0.154971819586E+04 -0.10150E+01 -0.11524E-01 2649 0.163E-01 0.683E+00
RMM: 5 -0.154876855864E+04 0.94964E+00 -0.71837E-02 2553 0.145E-01 0.196E+00
RMM: 6 -0.154865880425E+04 0.10975E+00 -0.19436E-02 2475 0.870E-02 0.828E-01
RMM: 7 -0.154865810402E+04 0.70023E-03 -0.11055E-02 2630 0.550E-02 0.613E-01
RMM: 8 -0.154865887591E+04 -0.77189E-03 -0.65356E-03 2547 0.414E-02 0.683E-01
RMM: 9 -0.154864874143E+04 0.10134E-01 -0.31184E-03 2492 0.335E-02 0.317E-01
RMM: 10 -0.154864799677E+04 0.74465E-03 -0.12712E-03 2424 0.234E-02 0.210E-01
RMM: 11 -0.154864974562E+04 -0.17488E-02 -0.14043E-03 2640 0.199E-02 0.228E-01
RMM: 12 -0.154864774200E+04 0.20036E-02 -0.61427E-04 2459 0.156E-02 0.124E-01
RMM: 13 -0.154864762584E+04 0.11616E-03 -0.22283E-04 2422 0.100E-02 0.807E-02
RMM: 14 -0.154864749161E+04 0.13423E-03 -0.11258E-04 2435 0.584E-03 0.589E-02
RMM: 15 -0.154864742062E+04 0.70990E-04 -0.38704E-05 1771 0.362E-03 0.339E-02
RMM: 16 -0.154864740544E+04 0.15180E-04 -0.18375E-05 1412 0.250E-03 0.192E-02
RMM: 17 -0.154864740062E+04 0.48216E-05 -0.17786E-05 1423 0.215E-03
70 T= 1608. E= -.14729458E+04 F= -.15486474E+04 E0= -.15486743E+04 EK= 0.59654E+02 SP= 0.16E+02 SK= 0.28E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154870688568E+04 -0.59480E-01 -0.18538E+00 2420 0.947E-01 0.701E-01
RMM: 2 -0.154935159663E+04 -0.64471E+00 -0.54251E-01 2900 0.368E-01 0.614E+00
RMM: 3 -0.154878731821E+04 0.56428E+00 -0.89615E-02 2587 0.173E-01 0.152E+00
RMM: 4 -0.154895806541E+04 -0.17075E+00 -0.89585E-02 2701 0.146E-01 0.255E+00
RMM: 5 -0.154882489298E+04 0.13317E+00 -0.29885E-02 2479 0.102E-01 0.171E+00
RMM: 6 -0.154878545573E+04 0.39437E-01 -0.11560E-02 2532 0.591E-02 0.107E+00
RMM: 7 -0.154876375413E+04 0.21702E-01 -0.71331E-03 2621 0.442E-02 0.361E-01
RMM: 8 -0.154876752502E+04 -0.37709E-02 -0.31741E-03 2546 0.313E-02 0.498E-01
RMM: 9 -0.154876740235E+04 0.12267E-03 -0.30353E-03 2635 0.284E-02 0.457E-01
RMM: 10 -0.154876198011E+04 0.54222E-02 -0.15481E-03 2510 0.244E-02 0.223E-01
RMM: 11 -0.154876207009E+04 -0.89978E-04 -0.87728E-04 2444 0.196E-02 0.160E-01
RMM: 12 -0.154876181446E+04 0.25563E-03 -0.36690E-04 2453 0.126E-02 0.139E-01
RMM: 13 -0.154876144945E+04 0.36501E-03 -0.12280E-04 2348 0.760E-03 0.457E-02
RMM: 14 -0.154876144544E+04 0.40097E-05 -0.57795E-05 1977 0.431E-03
71 T= 1617. E= -.14729701E+04 F= -.15487614E+04 E0= -.15487942E+04 EK= 0.59989E+02 SP= 0.16E+02 SK= 0.11E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154818544729E+04 0.57600E+00 -0.18380E+00 2420 0.948E-01 0.701E-01
RMM: 2 -0.154851283475E+04 -0.32739E+00 -0.52056E-01 2904 0.367E-01 0.403E+00
RMM: 3 -0.154830999277E+04 0.20284E+00 -0.85418E-02 2644 0.163E-01 0.246E+00
RMM: 4 -0.154879932621E+04 -0.48933E+00 -0.83036E-02 2598 0.145E-01 0.506E+00
RMM: 5 -0.154833535625E+04 0.46397E+00 -0.50482E-02 2538 0.127E-01 0.186E+00
RMM: 6 -0.154824458457E+04 0.90772E-01 -0.14828E-02 2469 0.778E-02 0.680E-01
RMM: 7 -0.154824110356E+04 0.34810E-02 -0.65980E-03 2627 0.451E-02 0.383E-01
RMM: 8 -0.154824492147E+04 -0.38179E-02 -0.34302E-03 2532 0.324E-02 0.496E-01
RMM: 9 -0.154824492304E+04 -0.15648E-05 -0.32345E-03 2640 0.289E-02 0.414E-01
RMM: 10 -0.154824115492E+04 0.37681E-02 -0.16555E-03 2502 0.241E-02 0.254E-01
RMM: 11 -0.154824084018E+04 0.31474E-03 -0.87564E-04 2483 0.187E-02 0.191E-01
RMM: 12 -0.154823997988E+04 0.86030E-03 -0.38039E-04 2421 0.135E-02 0.881E-02
RMM: 13 -0.154823986606E+04 0.11382E-03 -0.15369E-04 2414 0.809E-03 0.620E-02
RMM: 14 -0.154823983303E+04 0.33028E-04 -0.75160E-05 2203 0.510E-03 0.363E-02
RMM: 15 -0.154823982447E+04 0.85556E-05 -0.30517E-05 1664 0.331E-03
72 T= 1607. E= -.14729645E+04 F= -.15482398E+04 E0= -.15482719E+04 EK= 0.59603E+02 SP= 0.16E+02 SK= 0.19E-02
Information: wavefunction orthogonal band 1207 0.8882
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154700832117E+04 0.12315E+01 -0.19965E+00 2420 0.978E-01 0.710E-01
RMM: 2 -0.154721021824E+04 -0.20190E+00 -0.54883E-01 2904 0.382E-01 0.299E+00
RMM: 3 -0.154719733737E+04 0.12881E-01 -0.91214E-02 2690 0.166E-01 0.324E+00
RMM: 4 -0.154768743103E+04 -0.49009E+00 -0.79303E-02 2564 0.146E-01 0.537E+00
RMM: 5 -0.154712288487E+04 0.56455E+00 -0.46795E-02 2522 0.127E-01 0.182E+00
RMM: 6 -0.154707476161E+04 0.48123E-01 -0.16385E-02 2488 0.800E-02 0.611E-01
RMM: 7 -0.154706965256E+04 0.51091E-02 -0.55849E-03 2575 0.442E-02 0.469E-01
RMM: 8 -0.154707523892E+04 -0.55864E-02 -0.44294E-03 2568 0.351E-02 0.584E-01
RMM: 9 -0.154707097394E+04 0.42650E-02 -0.39501E-03 2649 0.317E-02 0.422E-01
RMM: 10 -0.154706767856E+04 0.32954E-02 -0.17709E-03 2504 0.255E-02 0.241E-01
RMM: 11 -0.154706750628E+04 0.17228E-03 -0.10315E-03 2482 0.201E-02 0.202E-01
RMM: 12 -0.154706681537E+04 0.69091E-03 -0.47591E-04 2440 0.145E-02 0.107E-01
RMM: 13 -0.154706665229E+04 0.16308E-03 -0.16598E-04 2406 0.880E-03 0.588E-02
RMM: 14 -0.154706661742E+04 0.34873E-04 -0.75607E-05 2199 0.517E-03 0.441E-02
RMM: 15 -0.154706659315E+04 0.24268E-04 -0.29824E-05 1657 0.338E-03 0.262E-02
RMM: 16 -0.154706658495E+04 0.82035E-05 -0.13808E-05 1367 0.236E-03
73 T= 1576. E= -.14729379E+04 F= -.15470666E+04 E0= -.15470930E+04 EK= 0.58482E+02 SP= 0.16E+02 SK= 0.49E-04
Information: wavefunction orthogonal band 1210 0.8549
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154558453752E+04 0.14821E+01 -0.20466E+00 2420 0.100E+00 0.683E-01
RMM: 2 -0.154577237590E+04 -0.18784E+00 -0.54007E-01 2892 0.385E-01 0.235E+00
RMM: 3 -0.154573898930E+04 0.33387E-01 -0.93143E-02 2643 0.169E-01 0.274E+00
RMM: 4 -0.154635763923E+04 -0.61865E+00 -0.69159E-02 2622 0.132E-01 0.665E+00
RMM: 5 -0.154576872823E+04 0.58891E+00 -0.56227E-02 2596 0.128E-01 0.184E+00
RMM: 6 -0.154565235580E+04 0.11637E+00 -0.17987E-02 2470 0.871E-02 0.667E-01
RMM: 7 -0.154565086300E+04 0.14928E-02 -0.10799E-02 2666 0.496E-02 0.591E-01
RMM: 8 -0.154565511507E+04 -0.42521E-02 -0.71691E-03 2601 0.398E-02 0.745E-01
RMM: 9 -0.154564372630E+04 0.11389E-01 -0.40435E-03 2560 0.349E-02 0.338E-01
RMM: 10 -0.154564248741E+04 0.12389E-02 -0.16876E-03 2462 0.258E-02 0.245E-01
RMM: 11 -0.154564239891E+04 0.88498E-04 -0.10965E-03 2502 0.206E-02 0.198E-01
RMM: 12 -0.154564248968E+04 -0.90769E-04 -0.61887E-04 2471 0.160E-02 0.196E-01
RMM: 13 -0.154564168750E+04 0.80218E-03 -0.25562E-04 2411 0.108E-02 0.825E-02
RMM: 14 -0.154564167159E+04 0.15911E-04 -0.10412E-04 2367 0.663E-03 0.609E-02
RMM: 15 -0.154564161950E+04 0.52097E-04 -0.52570E-05 1958 0.422E-03 0.364E-02
RMM: 16 -0.154564159740E+04 0.22099E-04 -0.31460E-05 1671 0.316E-03 0.240E-02
RMM: 17 -0.154564159656E+04 0.83754E-06 -0.15847E-05 1379 0.235E-03
74 T= 1538. E= -.14728892E+04 F= -.15456416E+04 E0= -.15456617E+04 EK= 0.57057E+02 SP= 0.16E+02 SK= 0.15E-02
Information: wavefunction orthogonal band 1209 0.8904
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154458223976E+04 0.10594E+01 -0.19493E+00 2420 0.986E-01 0.657E-01
RMM: 2 -0.154465708672E+04 -0.74847E-01 -0.49452E-01 2897 0.372E-01 0.118E+00
RMM: 3 -0.154495419108E+04 -0.29710E+00 -0.91175E-02 2635 0.167E-01 0.445E+00
RMM: 4 -0.154557883108E+04 -0.62464E+00 -0.77486E-02 2584 0.140E-01 0.743E+00
RMM: 5 -0.154469066110E+04 0.88817E+00 -0.43058E-02 2525 0.130E-01 0.122E+00
RMM: 6 -0.154464291104E+04 0.47750E-01 -0.19364E-02 2548 0.836E-02 0.669E-01
RMM: 7 -0.154464358733E+04 -0.67628E-03 -0.10561E-02 2690 0.499E-02 0.548E-01
RMM: 8 -0.154463952992E+04 0.40574E-02 -0.36642E-03 2464 0.357E-02 0.418E-01
RMM: 9 -0.154464165233E+04 -0.21224E-02 -0.24376E-03 2532 0.270E-02 0.484E-01
RMM: 10 -0.154463604310E+04 0.56092E-02 -0.16976E-03 2536 0.239E-02 0.225E-01
RMM: 11 -0.154463596538E+04 0.77719E-04 -0.11884E-03 2547 0.210E-02 0.195E-01
RMM: 12 -0.154463568440E+04 0.28098E-03 -0.54779E-04 2446 0.159E-02 0.142E-01
RMM: 13 -0.154463532823E+04 0.35617E-03 -0.19919E-04 2411 0.953E-03 0.648E-02
RMM: 14 -0.154463532204E+04 0.61973E-05 -0.83362E-05 2315 0.562E-03
75 T= 1510. E= -.14728558E+04 F= -.15446353E+04 E0= -.15446510E+04 EK= 0.56002E+02 SP= 0.16E+02 SK= 0.27E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154447240204E+04 0.16293E+00 -0.17771E+00 2420 0.938E-01 0.648E-01
RMM: 2 -0.154454398442E+04 -0.71582E-01 -0.45667E-01 2893 0.355E-01 0.117E+00
RMM: 3 -0.154483976744E+04 -0.29578E+00 -0.84797E-02 2647 0.160E-01 0.461E+00
RMM: 4 -0.154520216298E+04 -0.36240E+00 -0.63205E-02 2543 0.134E-01 0.638E+00
RMM: 5 -0.154455529402E+04 0.64687E+00 -0.39913E-02 2522 0.123E-01 0.125E+00
RMM: 6 -0.154453824352E+04 0.17051E-01 -0.16332E-02 2564 0.777E-02 0.776E-01
RMM: 7 -0.154452537538E+04 0.12868E-01 -0.54250E-03 2484 0.447E-02 0.491E-01
RMM: 8 -0.154452752227E+04 -0.21469E-02 -0.41490E-03 2603 0.346E-02 0.455E-01
RMM: 9 -0.154452548931E+04 0.20330E-02 -0.25951E-03 2541 0.273E-02 0.423E-01
RMM: 10 -0.154452190120E+04 0.35881E-02 -0.14813E-03 2496 0.239E-02 0.198E-01
RMM: 11 -0.154452185691E+04 0.44294E-04 -0.98792E-04 2493 0.202E-02 0.167E-01
RMM: 12 -0.154452155449E+04 0.30243E-03 -0.42242E-04 2422 0.145E-02 0.936E-02
RMM: 13 -0.154452147919E+04 0.75296E-04 -0.14708E-04 2428 0.770E-03 0.697E-02
RMM: 14 -0.154452144712E+04 0.32068E-04 -0.62132E-05 2060 0.478E-03 0.436E-02
RMM: 15 -0.154452143480E+04 0.12325E-04 -0.31467E-05 1669 0.331E-03 0.266E-02
RMM: 16 -0.154452142648E+04 0.83134E-05 -0.14257E-05 1368 0.230E-03
76 T= 1504. E= -.14728662E+04 F= -.15445214E+04 E0= -.15445363E+04 EK= 0.55787E+02 SP= 0.16E+02 SK= 0.31E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154520279106E+04 -0.68136E+00 -0.17904E+00 2420 0.923E-01 0.645E-01
RMM: 2 -0.154531690250E+04 -0.11411E+00 -0.47432E-01 2897 0.357E-01 0.211E+00
RMM: 3 -0.154540262498E+04 -0.85722E-01 -0.78266E-02 2719 0.151E-01 0.330E+00
RMM: 4 -0.154588960837E+04 -0.48698E+00 -0.69229E-02 2565 0.134E-01 0.539E+00
RMM: 5 -0.154528177752E+04 0.60783E+00 -0.38370E-02 2526 0.117E-01 0.118E+00
RMM: 6 -0.154526634969E+04 0.15428E-01 -0.14303E-02 2566 0.693E-02 0.730E-01
RMM: 7 -0.154525530355E+04 0.11046E-01 -0.49492E-03 2472 0.428E-02 0.432E-01
RMM: 8 -0.154525640234E+04 -0.10988E-02 -0.29978E-03 2510 0.326E-02 0.405E-01
RMM: 9 -0.154526329246E+04 -0.68901E-02 -0.31411E-03 2649 0.283E-02 0.577E-01
RMM: 10 -0.154525435277E+04 0.89397E-02 -0.21021E-03 2603 0.255E-02 0.240E-01
RMM: 11 -0.154525390688E+04 0.44589E-03 -0.10790E-03 2474 0.216E-02 0.191E-01
RMM: 12 -0.154525351711E+04 0.38977E-03 -0.44462E-04 2421 0.147E-02 0.110E-01
RMM: 13 -0.154525336877E+04 0.14834E-03 -0.16161E-04 2412 0.834E-03 0.513E-02
RMM: 14 -0.154525333458E+04 0.34183E-04 -0.68291E-05 2133 0.464E-03 0.465E-02
RMM: 15 -0.154525329794E+04 0.36642E-04 -0.50248E-05 1926 0.367E-03 0.287E-02
RMM: 16 -0.154525328890E+04 0.90427E-05 -0.31224E-05 1647 0.306E-03
77 T= 1520. E= -.14728955E+04 F= -.15452533E+04 E0= -.15452690E+04 EK= 0.56395E+02 SP= 0.16E+02 SK= 0.38E-02
Information: wavefunction orthogonal band 1207 0.8722
Information: wavefunction orthogonal band 1210 0.8737
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154643839073E+04 -0.11851E+01 -0.18122E+00 2420 0.940E-01 0.719E-01
RMM: 2 -0.154651706989E+04 -0.78679E-01 -0.43992E-01 2878 0.357E-01 0.114E+00
RMM: 3 -0.154680563238E+04 -0.28856E+00 -0.10019E-01 2630 0.170E-01 0.404E+00
RMM: 4 -0.154721706577E+04 -0.41143E+00 -0.66847E-02 2560 0.137E-01 0.686E+00
RMM: 5 -0.154659728220E+04 0.61978E+00 -0.38687E-02 2518 0.118E-01 0.234E+00
RMM: 6 -0.154649602891E+04 0.10125E+00 -0.20224E-02 2520 0.902E-02 0.779E-01
RMM: 7 -0.154649275781E+04 0.32711E-02 -0.98319E-03 2593 0.549E-02 0.607E-01
RMM: 8 -0.154649842793E+04 -0.56701E-02 -0.54281E-03 2520 0.393E-02 0.704E-01
RMM: 9 -0.154648782262E+04 0.10605E-01 -0.30842E-03 2503 0.312E-02 0.406E-01
RMM: 10 -0.154648553526E+04 0.22874E-02 -0.17398E-03 2467 0.264E-02 0.249E-01
RMM: 11 -0.154648523191E+04 0.30335E-03 -0.13974E-03 2519 0.225E-02 0.193E-01
RMM: 12 -0.154648499584E+04 0.23607E-03 -0.58253E-04 2444 0.158E-02 0.140E-01
RMM: 13 -0.154648459182E+04 0.40402E-03 -0.22764E-04 2465 0.956E-03 0.598E-02
RMM: 14 -0.154648458075E+04 0.11070E-04 -0.10910E-04 2415 0.581E-03 0.498E-02
RMM: 15 -0.154648452082E+04 0.59936E-04 -0.82769E-05 2194 0.478E-03 0.333E-02
RMM: 16 -0.154648451650E+04 0.43160E-05 -0.53738E-05 1952 0.390E-03
78 T= 1550. E= -.14729207E+04 F= -.15464845E+04 E0= -.15464995E+04 EK= 0.57487E+02 SP= 0.16E+02 SK= 0.66E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154780783319E+04 -0.13233E+01 -0.18729E+00 2420 0.955E-01 0.747E-01
RMM: 2 -0.154791894186E+04 -0.11111E+00 -0.46353E-01 2905 0.362E-01 0.205E+00
RMM: 3 -0.154814220179E+04 -0.22326E+00 -0.83981E-02 2692 0.157E-01 0.465E+00
RMM: 4 -0.154862661240E+04 -0.48441E+00 -0.85612E-02 2579 0.149E-01 0.563E+00
RMM: 5 -0.154788939197E+04 0.73722E+00 -0.47625E-02 2528 0.128E-01 0.136E+00
RMM: 6 -0.154787337375E+04 0.16018E-01 -0.18429E-02 2560 0.775E-02 0.847E-01
RMM: 7 -0.154785920693E+04 0.14167E-01 -0.61136E-03 2466 0.485E-02 0.464E-01
RMM: 8 -0.154786148831E+04 -0.22814E-02 -0.41074E-03 2586 0.355E-02 0.470E-01
RMM: 9 -0.154786291668E+04 -0.14284E-02 -0.31682E-03 2570 0.300E-02 0.487E-01
RMM: 10 -0.154785902701E+04 0.38897E-02 -0.23863E-03 2594 0.268E-02 0.282E-01
RMM: 11 -0.154785950559E+04 -0.47858E-03 -0.13919E-03 2525 0.225E-02 0.321E-01
RMM: 12 -0.154785720098E+04 0.23046E-02 -0.62863E-04 2427 0.168E-02 0.116E-01
RMM: 13 -0.154785704560E+04 0.15538E-03 -0.21112E-04 2426 0.967E-03 0.730E-02
RMM: 14 -0.154785690160E+04 0.14400E-03 -0.93997E-05 2319 0.541E-03 0.440E-02
RMM: 15 -0.154785686843E+04 0.33170E-04 -0.47208E-05 1888 0.379E-03 0.277E-02
RMM: 16 -0.154785686879E+04 -0.35697E-06 -0.28380E-05 1623 0.289E-03
79 T= 1581. E= -.14729546E+04 F= -.15478569E+04 E0= -.15478672E+04 EK= 0.58660E+02 SP= 0.16E+02 SK= 0.14E-01
Information: wavefunction orthogonal band 1209 0.8917
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154894029195E+04 -0.10834E+01 -0.18946E+00 2420 0.953E-01 0.704E-01
RMM: 2 -0.154929594204E+04 -0.35565E+00 -0.51028E-01 2892 0.372E-01 0.410E+00
RMM: 3 -0.154906921780E+04 0.22672E+00 -0.87100E-02 2644 0.165E-01 0.241E+00
RMM: 4 -0.154947720477E+04 -0.40799E+00 -0.71046E-02 2587 0.135E-01 0.503E+00
RMM: 5 -0.154910291309E+04 0.37429E+00 -0.52554E-02 2565 0.126E-01 0.193E+00
RMM: 6 -0.154899750322E+04 0.10541E+00 -0.15316E-02 2451 0.799E-02 0.621E-01
RMM: 7 -0.154899523239E+04 0.22708E-02 -0.72494E-03 2616 0.463E-02 0.475E-01
RMM: 8 -0.154900581711E+04 -0.10585E-01 -0.56252E-03 2573 0.382E-02 0.707E-01
RMM: 9 -0.154899644886E+04 0.93683E-02 -0.43503E-03 2631 0.337E-02 0.364E-01
RMM: 10 -0.154899479607E+04 0.16528E-02 -0.19831E-03 2473 0.276E-02 0.329E-01
RMM: 11 -0.154899328923E+04 0.15068E-02 -0.95493E-04 2441 0.204E-02 0.193E-01
RMM: 12 -0.154899285609E+04 0.43314E-03 -0.43650E-04 2427 0.142E-02 0.114E-01
RMM: 13 -0.154899269854E+04 0.15755E-03 -0.17403E-04 2425 0.879E-03 0.678E-02
RMM: 14 -0.154899269913E+04 -0.58298E-06 -0.10065E-04 2353 0.556E-03 0.571E-02
RMM: 15 -0.154899263564E+04 0.63489E-04 -0.42141E-05 1857 0.390E-03 0.281E-02
RMM: 16 -0.154899262159E+04 0.14048E-04 -0.29357E-05 1612 0.299E-03 0.232E-02
RMM: 17 -0.154899262099E+04 0.59811E-06 -0.15400E-05 1376 0.224E-03
80 T= 1604. E= -.14729852E+04 F= -.15489926E+04 E0= -.15489958E+04 EK= 0.59519E+02 SP= 0.16E+02 SK= 0.28E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154951984914E+04 -0.52723E+00 -0.19997E+00 2420 0.970E-01 0.739E-01
RMM: 2 -0.155000080032E+04 -0.48095E+00 -0.58152E-01 2907 0.388E-01 0.443E+00
RMM: 3 -0.154969410496E+04 0.30670E+00 -0.99130E-02 2585 0.179E-01 0.308E+00
RMM: 4 -0.154994952521E+04 -0.25542E+00 -0.70650E-02 2628 0.136E-01 0.450E+00
RMM: 5 -0.154973224691E+04 0.21728E+00 -0.64746E-02 2640 0.129E-01 0.245E+00
RMM: 6 -0.154958294926E+04 0.14930E+00 -0.20780E-02 2467 0.922E-02 0.559E-01
RMM: 7 -0.154957983558E+04 0.31137E-02 -0.88847E-03 2619 0.499E-02 0.417E-01
RMM: 8 -0.154957906869E+04 0.76689E-03 -0.49736E-03 2665 0.349E-02 0.327E-01
RMM: 9 -0.154958195516E+04 -0.28865E-02 -0.31040E-03 2543 0.308E-02 0.516E-01
RMM: 10 -0.154957949422E+04 0.24609E-02 -0.21848E-03 2572 0.257E-02 0.359E-01
RMM: 11 -0.154957995574E+04 -0.46152E-03 -0.15336E-03 2577 0.219E-02 0.358E-01
RMM: 12 -0.154957649175E+04 0.34640E-02 -0.60995E-04 2440 0.167E-02 0.965E-02
RMM: 13 -0.154957640310E+04 0.88656E-04 -0.22994E-04 2422 0.104E-02 0.761E-02
RMM: 14 -0.154957637281E+04 0.30282E-04 -0.94328E-05 2347 0.603E-03 0.505E-02
RMM: 15 -0.154957634022E+04 0.32597E-04 -0.51120E-05 1926 0.387E-03 0.296E-02
RMM: 16 -0.154957632208E+04 0.18138E-04 -0.22504E-05 1483 0.289E-03 0.256E-02
RMM: 17 -0.154957631393E+04 0.81459E-05 -0.13056E-05 1369 0.214E-03
81 T= 1610. E= -.14729918E+04 F= -.15495763E+04 E0= -.15495712E+04 EK= 0.59745E+02 SP= 0.17E+02 SK= 0.52E-01
Information: wavefunction orthogonal band 1207 0.8938
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154946189159E+04 0.11443E+00 -0.20402E+00 2420 0.979E-01 0.793E-01
RMM: 2 -0.154958130770E+04 -0.11942E+00 -0.54887E-01 2920 0.385E-01 0.207E+00
RMM: 3 -0.154985775305E+04 -0.27645E+00 -0.93106E-02 2680 0.167E-01 0.500E+00
RMM: 4 -0.155031858156E+04 -0.46083E+00 -0.93810E-02 2535 0.162E-01 0.610E+00
RMM: 5 -0.154958433610E+04 0.73425E+00 -0.53549E-02 2520 0.136E-01 0.169E+00
RMM: 6 -0.154952829856E+04 0.56038E-01 -0.17788E-02 2519 0.812E-02 0.660E-01
RMM: 7 -0.154952551812E+04 0.27804E-02 -0.73946E-03 2555 0.506E-02 0.486E-01
RMM: 8 -0.154953209292E+04 -0.65748E-02 -0.57378E-03 2582 0.393E-02 0.665E-01
RMM: 9 -0.154952121079E+04 0.10882E-01 -0.22963E-03 2478 0.284E-02 0.327E-01
RMM: 10 -0.154952101658E+04 0.19422E-03 -0.14980E-03 2492 0.243E-02 0.240E-01
RMM: 11 -0.154952055487E+04 0.46171E-03 -0.10261E-03 2509 0.204E-02 0.202E-01
RMM: 12 -0.154952018999E+04 0.36487E-03 -0.46254E-04 2434 0.147E-02 0.111E-01
RMM: 13 -0.154952005809E+04 0.13190E-03 -0.17802E-04 2412 0.877E-03 0.444E-02
RMM: 14 -0.154952005634E+04 0.17571E-05 -0.78809E-05 2199 0.494E-03
82 T= 1597. E= -.14729922E+04 F= -.15495201E+04 E0= -.15495080E+04 EK= 0.59231E+02 SP= 0.17E+02 SK= 0.81E-01
Information: wavefunction orthogonal band 1210 0.8698
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154889083343E+04 0.62922E+00 -0.20042E+00 2420 0.981E-01 0.744E-01
RMM: 2 -0.154941266771E+04 -0.52183E+00 -0.52071E-01 2875 0.389E-01 0.563E+00
RMM: 3 -0.154903237035E+04 0.38030E+00 -0.96208E-02 2619 0.177E-01 0.239E+00
RMM: 4 -0.154963828988E+04 -0.60592E+00 -0.10659E-01 2670 0.154E-01 0.506E+00
RMM: 5 -0.154905364267E+04 0.58465E+00 -0.61085E-02 2559 0.133E-01 0.248E+00
RMM: 6 -0.154895240872E+04 0.10123E+00 -0.22512E-02 2479 0.934E-02 0.700E-01
RMM: 7 -0.154894819612E+04 0.42126E-02 -0.97403E-03 2605 0.540E-02 0.395E-01
RMM: 8 -0.154896372567E+04 -0.15530E-01 -0.66111E-03 2577 0.399E-02 0.836E-01
RMM: 9 -0.154894656255E+04 0.17163E-01 -0.35977E-03 2514 0.343E-02 0.332E-01
RMM: 10 -0.154894632650E+04 0.23605E-03 -0.18703E-03 2473 0.271E-02 0.225E-01
RMM: 11 -0.154894605753E+04 0.26897E-03 -0.10727E-03 2475 0.206E-02 0.217E-01
RMM: 12 -0.154894575546E+04 0.30207E-03 -0.55468E-04 2455 0.157E-02 0.127E-01
RMM: 13 -0.154894532661E+04 0.42885E-03 -0.20914E-04 2429 0.955E-03 0.725E-02
RMM: 14 -0.154894528929E+04 0.37323E-04 -0.97437E-05 2400 0.582E-03 0.622E-02
RMM: 15 -0.154894521540E+04 0.73889E-04 -0.47376E-05 1889 0.383E-03 0.311E-02
RMM: 16 -0.154894520708E+04 0.83143E-05 -0.25252E-05 1533 0.279E-03
83 T= 1567. E= -.14729725E+04 F= -.15489452E+04 E0= -.15489299E+04 EK= 0.58131E+02 SP= 0.18E+02 SK= 0.11E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154815372345E+04 0.79149E+00 -0.21643E+00 2420 0.102E+00 0.675E-01
RMM: 2 -0.154865935306E+04 -0.50563E+00 -0.56059E-01 2888 0.403E-01 0.514E+00
RMM: 3 -0.154827144052E+04 0.38791E+00 -0.95207E-02 2632 0.176E-01 0.213E+00
RMM: 4 -0.154859781284E+04 -0.32637E+00 -0.72040E-02 2625 0.137E-01 0.438E+00
RMM: 5 -0.154831935017E+04 0.27846E+00 -0.47045E-02 2543 0.119E-01 0.207E+00
RMM: 6 -0.154821757976E+04 0.10177E+00 -0.14250E-02 2452 0.769E-02 0.609E-01
RMM: 7 -0.154821563578E+04 0.19440E-02 -0.63675E-03 2602 0.455E-02 0.423E-01
RMM: 8 -0.154822289430E+04 -0.72585E-02 -0.51010E-03 2553 0.385E-02 0.668E-01
RMM: 9 -0.154821761522E+04 0.52791E-02 -0.41971E-03 2641 0.337E-02 0.430E-01
RMM: 10 -0.154821466043E+04 0.29548E-02 -0.25375E-03 2555 0.293E-02 0.260E-01
RMM: 11 -0.154821497560E+04 -0.31517E-03 -0.12519E-03 2465 0.225E-02 0.329E-01
RMM: 12 -0.154821301119E+04 0.19644E-02 -0.49626E-04 2417 0.154E-02 0.136E-01
RMM: 13 -0.154821282980E+04 0.18139E-03 -0.15591E-04 2378 0.851E-03 0.648E-02
RMM: 14 -0.154821274432E+04 0.85476E-04 -0.74273E-05 2199 0.482E-03 0.384E-02
RMM: 15 -0.154821272892E+04 0.15403E-04 -0.30816E-05 1685 0.338E-03 0.239E-02
RMM: 16 -0.154821272795E+04 0.96843E-06 -0.16245E-05 1376 0.249E-03
84 T= 1532. E= -.14729376E+04 F= -.15482127E+04 E0= -.15481958E+04 EK= 0.56837E+02 SP= 0.18E+02 SK= 0.13E+00
Information: wavefunction orthogonal band 1208 0.8974
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154776406320E+04 0.44867E+00 -0.21141E+00 2420 0.102E+00 0.672E-01
RMM: 2 -0.154788423313E+04 -0.12017E+00 -0.51338E-01 2890 0.391E-01 0.221E+00
RMM: 3 -0.154794497478E+04 -0.60742E-01 -0.87159E-02 2828 0.157E-01 0.307E+00
RMM: 4 -0.154803904175E+04 -0.94067E-01 -0.48091E-02 2618 0.115E-01 0.255E+00
RMM: 5 -0.154787371980E+04 0.16532E+00 -0.21494E-02 2518 0.839E-02 0.187E+00
RMM: 6 -0.154782441649E+04 0.49303E-01 -0.11122E-02 2508 0.615E-02 0.620E-01
RMM: 7 -0.154782185542E+04 0.25611E-02 -0.55202E-03 2566 0.431E-02 0.451E-01
RMM: 8 -0.154782079431E+04 0.10611E-02 -0.25472E-03 2451 0.321E-02 0.336E-01
RMM: 9 -0.154782210760E+04 -0.13133E-02 -0.21076E-03 2515 0.298E-02 0.355E-01
RMM: 10 -0.154782493585E+04 -0.28283E-02 -0.22702E-03 2658 0.248E-02 0.443E-01
RMM: 11 -0.154782142403E+04 0.35118E-02 -0.19015E-03 2671 0.235E-02 0.276E-01
RMM: 12 -0.154781973365E+04 0.16904E-02 -0.54719E-04 2431 0.157E-02 0.852E-02
RMM: 13 -0.154781960454E+04 0.12911E-03 -0.14052E-04 2357 0.794E-03 0.618E-02
RMM: 14 -0.154781956342E+04 0.41115E-04 -0.57879E-05 1998 0.447E-03 0.413E-02
RMM: 15 -0.154781953454E+04 0.28882E-04 -0.23160E-05 1527 0.305E-03 0.231E-02
RMM: 16 -0.154781953696E+04 -0.24174E-05 -0.13672E-05 1366 0.231E-03
85 T= 1506. E= -.14729146E+04 F= -.15478195E+04 E0= -.15478016E+04 EK= 0.55852E+02 SP= 0.19E+02 SK= 0.14E+00
Information: wavefunction orthogonal band 1210 0.8975
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154801203048E+04 -0.19250E+00 -0.19857E+00 2420 0.987E-01 0.681E-01
RMM: 2 -0.154822078063E+04 -0.20875E+00 -0.50426E-01 2877 0.384E-01 0.239E+00
RMM: 3 -0.154813100325E+04 0.89777E-01 -0.91587E-02 2632 0.169E-01 0.221E+00
RMM: 4 -0.154869353545E+04 -0.56253E+00 -0.70507E-02 2640 0.131E-01 0.612E+00
RMM: 5 -0.154825715614E+04 0.43638E+00 -0.44317E-02 2543 0.115E-01 0.301E+00
RMM: 6 -0.154806794648E+04 0.18921E+00 -0.20094E-02 2492 0.947E-02 0.494E-01
RMM: 7 -0.154806761848E+04 0.32800E-03 -0.93485E-03 2649 0.515E-02 0.461E-01
RMM: 8 -0.154807988452E+04 -0.12266E-01 -0.54919E-03 2526 0.394E-02 0.749E-01
RMM: 9 -0.154806610431E+04 0.13780E-01 -0.31586E-03 2516 0.319E-02 0.382E-01
RMM: 10 -0.154806454774E+04 0.15566E-02 -0.15863E-03 2463 0.260E-02 0.243E-01
RMM: 11 -0.154806485882E+04 -0.31108E-03 -0.10374E-03 2493 0.204E-02 0.254E-01
RMM: 12 -0.154806439849E+04 0.46033E-03 -0.52835E-04 2446 0.156E-02 0.148E-01
RMM: 13 -0.154806395644E+04 0.44204E-03 -0.20664E-04 2412 0.949E-03 0.706E-02
RMM: 14 -0.154806393074E+04 0.25706E-04 -0.79768E-05 2275 0.577E-03 0.473E-02
RMM: 15 -0.154806389174E+04 0.39001E-04 -0.37605E-05 1729 0.374E-03 0.268E-02
RMM: 16 -0.154806388592E+04 0.58209E-05 -0.20606E-05 1435 0.276E-03
86 T= 1495. E= -.14729317E+04 F= -.15480639E+04 E0= -.15480460E+04 EK= 0.55466E+02 SP= 0.20E+02 SK= 0.14E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154869556069E+04 -0.63167E+00 -0.19876E+00 2420 0.992E-01 0.738E-01
RMM: 2 -0.154916167565E+04 -0.46611E+00 -0.52781E-01 2872 0.389E-01 0.404E+00
RMM: 3 -0.154878089586E+04 0.38078E+00 -0.10020E-01 2547 0.182E-01 0.170E+00
RMM: 4 -0.154956133597E+04 -0.78044E+00 -0.93639E-02 2692 0.143E-01 0.657E+00
RMM: 5 -0.154895330595E+04 0.60803E+00 -0.50927E-02 2534 0.124E-01 0.323E+00
RMM: 6 -0.154875372960E+04 0.19958E+00 -0.24202E-02 2493 0.103E-01 0.630E-01
RMM: 7 -0.154874985953E+04 0.38701E-02 -0.11954E-02 2659 0.561E-02 0.513E-01
RMM: 8 -0.154876939573E+04 -0.19536E-01 -0.84086E-03 2597 0.451E-02 0.861E-01
RMM: 9 -0.154875178227E+04 0.17613E-01 -0.49927E-03 2552 0.381E-02 0.424E-01
RMM: 10 -0.154874775302E+04 0.40293E-02 -0.18551E-03 2435 0.286E-02 0.257E-01
RMM: 11 -0.154874804071E+04 -0.28769E-03 -0.11122E-03 2470 0.213E-02 0.279E-01
RMM: 12 -0.154874738770E+04 0.65301E-03 -0.54538E-04 2440 0.162E-02 0.152E-01
RMM: 13 -0.154874711878E+04 0.26891E-03 -0.22052E-04 2402 0.100E-02 0.770E-02
RMM: 14 -0.154874702880E+04 0.89986E-04 -0.98401E-05 2358 0.601E-03 0.469E-02
RMM: 15 -0.154874700170E+04 0.27094E-04 -0.40798E-05 1813 0.399E-03 0.299E-02
RMM: 16 -0.154874699039E+04 0.11308E-04 -0.26650E-05 1567 0.290E-03 0.259E-02
RMM: 17 -0.154874698907E+04 0.13251E-05 -0.13581E-05 1367 0.219E-03
87 T= 1496. E= -.14729592E+04 F= -.15487470E+04 E0= -.15487319E+04 EK= 0.55515E+02 SP= 0.20E+02 SK= 0.13E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154943139104E+04 -0.68440E+00 -0.20905E+00 2421 0.103E+00 0.749E-01
RMM: 2 -0.154960693902E+04 -0.17555E+00 -0.49228E-01 2872 0.391E-01 0.220E+00
RMM: 3 -0.154962673298E+04 -0.19794E-01 -0.92788E-02 2656 0.169E-01 0.300E+00
RMM: 4 -0.155052395552E+04 -0.89722E+00 -0.78722E-02 2589 0.141E-01 0.815E+00
RMM: 5 -0.154961773922E+04 0.90622E+00 -0.59981E-02 2558 0.142E-01 0.242E+00
RMM: 6 -0.154949311138E+04 0.12463E+00 -0.23476E-02 2485 0.102E-01 0.763E-01
RMM: 7 -0.154948532639E+04 0.77850E-02 -0.88044E-03 2541 0.556E-02 0.581E-01
RMM: 8 -0.154949635296E+04 -0.11027E-01 -0.64018E-03 2546 0.430E-02 0.659E-01
RMM: 9 -0.154948860456E+04 0.77484E-02 -0.47096E-03 2592 0.351E-02 0.503E-01
RMM: 10 -0.154948320880E+04 0.53958E-02 -0.20612E-03 2446 0.295E-02 0.227E-01
RMM: 11 -0.154948381604E+04 -0.60725E-03 -0.13340E-03 2489 0.228E-02 0.289E-01
RMM: 12 -0.154948241620E+04 0.13998E-02 -0.67945E-04 2449 0.178E-02 0.111E-01
RMM: 13 -0.154948223965E+04 0.17655E-03 -0.23924E-04 2408 0.105E-02 0.663E-02
RMM: 14 -0.154948222213E+04 0.17514E-04 -0.10885E-04 2414 0.625E-03 0.565E-02
RMM: 15 -0.154948218620E+04 0.35932E-04 -0.43007E-05 1836 0.411E-03 0.308E-02
RMM: 16 -0.154948218341E+04 0.27938E-05 -0.24789E-05 1530 0.304E-03
88 T= 1500. E= -.14729690E+04 F= -.15494822E+04 E0= -.15494717E+04 EK= 0.55637E+02 SP= 0.21E+02 SK= 0.13E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155005462493E+04 -0.57244E+00 -0.21311E+00 2420 0.104E+00 0.785E-01
RMM: 2 -0.155012902803E+04 -0.74403E-01 -0.47139E-01 2866 0.391E-01 0.140E+00
RMM: 3 -0.155073057996E+04 -0.60155E+00 -0.10165E-01 2681 0.172E-01 0.652E+00
RMM: 4 -0.155030306126E+04 0.42752E+00 -0.50776E-02 2472 0.139E-01 0.296E+00
RMM: 5 -0.155017712196E+04 0.12594E+00 -0.27348E-02 2521 0.100E-01 0.183E+00
RMM: 6 -0.155012881517E+04 0.48307E-01 -0.16258E-02 2562 0.697E-02 0.935E-01
RMM: 7 -0.155010950226E+04 0.19313E-01 -0.66215E-03 2468 0.484E-02 0.601E-01
RMM: 8 -0.155011648092E+04 -0.69787E-02 -0.48252E-03 2560 0.386E-02 0.609E-01
RMM: 9 -0.155010939753E+04 0.70834E-02 -0.31535E-03 2552 0.298E-02 0.478E-01
RMM: 10 -0.155010523388E+04 0.41636E-02 -0.19567E-03 2523 0.276E-02 0.247E-01
RMM: 11 -0.155010490262E+04 0.33126E-03 -0.13053E-03 2476 0.238E-02 0.205E-01
RMM: 12 -0.155010462705E+04 0.27558E-03 -0.64886E-04 2433 0.176E-02 0.133E-01
RMM: 13 -0.155010445923E+04 0.16782E-03 -0.22708E-04 2409 0.105E-02 0.648E-02
RMM: 14 -0.155010442332E+04 0.35916E-04 -0.85862E-05 2325 0.558E-03 0.458E-02
RMM: 15 -0.155010439770E+04 0.25612E-04 -0.35019E-05 1709 0.362E-03 0.276E-02
RMM: 16 -0.155010439059E+04 0.71144E-05 -0.16942E-05 1373 0.266E-03
89 T= 1500. E= -.14729616E+04 F= -.15501044E+04 E0= -.15500974E+04 EK= 0.55662E+02 SP= 0.21E+02 SK= 0.13E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155056963449E+04 -0.46524E+00 -0.20694E+00 2420 0.102E+00 0.767E-01
RMM: 2 -0.155066670200E+04 -0.97068E-01 -0.49003E-01 2881 0.385E-01 0.178E+00
RMM: 3 -0.155100520557E+04 -0.33850E+00 -0.94209E-02 2681 0.167E-01 0.533E+00
RMM: 4 -0.155161424461E+04 -0.60904E+00 -0.87134E-02 2571 0.150E-01 0.561E+00
RMM: 5 -0.155071572348E+04 0.89852E+00 -0.54128E-02 2537 0.134E-01 0.245E+00
RMM: 6 -0.155063257525E+04 0.83148E-01 -0.21748E-02 2509 0.880E-02 0.826E-01
RMM: 7 -0.155062714871E+04 0.54265E-02 -0.97517E-03 2572 0.568E-02 0.589E-01
RMM: 8 -0.155064173671E+04 -0.14588E-01 -0.76473E-03 2583 0.436E-02 0.847E-01
RMM: 9 -0.155062404879E+04 0.17688E-01 -0.40918E-03 2512 0.366E-02 0.348E-01
RMM: 10 -0.155062306906E+04 0.97973E-03 -0.16217E-03 2430 0.268E-02 0.254E-01
RMM: 11 -0.155062285274E+04 0.21632E-03 -0.11957E-03 2477 0.220E-02 0.234E-01
RMM: 12 -0.155062259891E+04 0.25383E-03 -0.62868E-04 2446 0.172E-02 0.159E-01
RMM: 13 -0.155062211106E+04 0.48784E-03 -0.24242E-04 2425 0.103E-02 0.656E-02
RMM: 14 -0.155062208031E+04 0.30753E-04 -0.10047E-04 2384 0.601E-03 0.447E-02
RMM: 15 -0.155062206943E+04 0.10876E-04 -0.45878E-05 1825 0.384E-03 0.292E-02
RMM: 16 -0.155062206617E+04 0.32618E-05 -0.16978E-05 1398 0.265E-03
90 T= 1498. E= -.14729640E+04 F= -.15506221E+04 E0= -.15506161E+04 EK= 0.55572E+02 SP= 0.22E+02 SK= 0.13E+00
Information: wavefunction orthogonal band 1208 0.8926
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155085488636E+04 -0.23282E+00 -0.19551E+00 2420 0.988E-01 0.742E-01
RMM: 2 -0.155103197592E+04 -0.17709E+00 -0.48490E-01 2882 0.373E-01 0.232E+00
RMM: 3 -0.155108878679E+04 -0.56811E-01 -0.85022E-02 2713 0.158E-01 0.380E+00
RMM: 4 -0.155147737628E+04 -0.38859E+00 -0.74567E-02 2593 0.138E-01 0.433E+00
RMM: 5 -0.155119954577E+04 0.27783E+00 -0.65105E-02 2609 0.132E-01 0.369E+00
RMM: 6 -0.155092149116E+04 0.27805E+00 -0.26255E-02 2493 0.984E-02 0.869E-01
RMM: 7 -0.155091817452E+04 0.33166E-02 -0.13889E-02 2576 0.628E-02 0.662E-01
RMM: 8 -0.155091275671E+04 0.54178E-02 -0.61816E-03 2555 0.402E-02 0.623E-01
RMM: 9 -0.155090702740E+04 0.57293E-02 -0.27263E-03 2458 0.320E-02 0.382E-01
RMM: 10 -0.155090585571E+04 0.11717E-02 -0.17392E-03 2470 0.262E-02 0.238E-01
RMM: 11 -0.155090608388E+04 -0.22816E-03 -0.11464E-03 2475 0.216E-02 0.215E-01
RMM: 12 -0.155090533838E+04 0.74550E-03 -0.60541E-04 2448 0.166E-02 0.119E-01
RMM: 13 -0.155090525846E+04 0.79921E-04 -0.27829E-04 2449 0.107E-02 0.785E-02
RMM: 14 -0.155090522673E+04 0.31731E-04 -0.10239E-04 2344 0.646E-03 0.649E-02
RMM: 15 -0.155090516363E+04 0.63101E-04 -0.45224E-05 1829 0.423E-03 0.314E-02
RMM: 16 -0.155090515716E+04 0.64636E-05 -0.25882E-05 1567 0.294E-03
91 T= 1489. E= -.14729794E+04 F= -.15509052E+04 E0= -.15509002E+04 EK= 0.55240E+02 SP= 0.23E+02 SK= 0.13E+00
Information: wavefunction orthogonal band 1210 0.8818
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155064376391E+04 0.26140E+00 -0.18983E+00 2420 0.985E-01 0.752E-01
RMM: 2 -0.155072953549E+04 -0.85772E-01 -0.44801E-01 2883 0.364E-01 0.182E+00
RMM: 3 -0.155108893839E+04 -0.35940E+00 -0.88814E-02 2655 0.162E-01 0.529E+00
RMM: 4 -0.155165154598E+04 -0.56261E+00 -0.88405E-02 2541 0.156E-01 0.650E+00
RMM: 5 -0.155071499070E+04 0.93656E+00 -0.45299E-02 2510 0.130E-01 0.947E-01
RMM: 6 -0.155071987398E+04 -0.48833E-02 -0.16297E-02 2536 0.764E-02 0.945E-01
RMM: 7 -0.155069918982E+04 0.20684E-01 -0.66904E-03 2477 0.462E-02 0.654E-01
RMM: 8 -0.155069949671E+04 -0.30689E-03 -0.51642E-03 2587 0.388E-02 0.605E-01
RMM: 9 -0.155069861465E+04 0.88206E-03 -0.36108E-03 2571 0.323E-02 0.515E-01
RMM: 10 -0.155069293554E+04 0.56791E-02 -0.21153E-03 2552 0.263E-02 0.309E-01
RMM: 11 -0.155069313617E+04 -0.20063E-03 -0.14772E-03 2544 0.235E-02 0.241E-01
RMM: 12 -0.155069183305E+04 0.13031E-02 -0.83469E-04 2467 0.191E-02 0.151E-01
RMM: 13 -0.155069151799E+04 0.31506E-03 -0.29805E-04 2413 0.122E-02 0.910E-02
RMM: 14 -0.155069143831E+04 0.79683E-04 -0.10580E-04 2342 0.668E-03 0.537E-02
RMM: 15 -0.155069142019E+04 0.18118E-04 -0.59271E-05 2052 0.437E-03 0.359E-02
RMM: 16 -0.155069140881E+04 0.11378E-04 -0.30508E-05 1675 0.329E-03 0.260E-02
RMM: 17 -0.155069140552E+04 0.32934E-05 -0.18999E-05 1394 0.256E-03
92 T= 1467. E= -.14729859E+04 F= -.15506914E+04 E0= -.15506889E+04 EK= 0.54435E+02 SP= 0.23E+02 SK= 0.12E+00
Information: wavefunction orthogonal band 1209 0.8987
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154979867024E+04 0.89274E+00 -0.18529E+00 2420 0.966E-01 0.750E-01
RMM: 2 -0.155007459752E+04 -0.27593E+00 -0.45040E-01 2862 0.365E-01 0.298E+00
RMM: 3 -0.154994794248E+04 0.12666E+00 -0.89994E-02 2613 0.166E-01 0.275E+00
RMM: 4 -0.155089581524E+04 -0.94787E+00 -0.85670E-02 2644 0.140E-01 0.763E+00
RMM: 5 -0.155004629463E+04 0.84952E+00 -0.69946E-02 2597 0.145E-01 0.318E+00
RMM: 6 -0.154985132040E+04 0.19497E+00 -0.24695E-02 2478 0.104E-01 0.592E-01
RMM: 7 -0.154986484739E+04 -0.13527E-01 -0.12756E-02 2591 0.593E-02 0.855E-01
RMM: 8 -0.154985912603E+04 0.57214E-02 -0.86369E-03 2591 0.456E-02 0.705E-01
RMM: 9 -0.154984773916E+04 0.11387E-01 -0.32673E-03 2448 0.349E-02 0.337E-01
RMM: 10 -0.154984710714E+04 0.63202E-03 -0.19873E-03 2472 0.279E-02 0.306E-01
RMM: 11 -0.154984679884E+04 0.30830E-03 -0.13844E-03 2488 0.233E-02 0.226E-01
RMM: 12 -0.154984680368E+04 -0.48431E-05 -0.72356E-04 2458 0.173E-02 0.164E-01
RMM: 13 -0.154984600722E+04 0.79647E-03 -0.31109E-04 2455 0.111E-02 0.102E-01
RMM: 14 -0.154984582010E+04 0.18711E-03 -0.13770E-04 2417 0.725E-03 0.527E-02
RMM: 15 -0.154984577356E+04 0.46546E-04 -0.65627E-05 2081 0.466E-03 0.331E-02
RMM: 16 -0.154984577659E+04 -0.30324E-05 -0.41653E-05 1832 0.348E-03
93 T= 1430. E= -.14729652E+04 F= -.15498458E+04 E0= -.15498457E+04 EK= 0.53066E+02 SP= 0.24E+02 SK= 0.10E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154856688236E+04 0.12789E+01 -0.17979E+00 2420 0.954E-01 0.728E-01
RMM: 2 -0.154892158679E+04 -0.35470E+00 -0.43546E-01 2864 0.363E-01 0.405E+00
RMM: 3 -0.154866534230E+04 0.25624E+00 -0.77783E-02 2669 0.156E-01 0.224E+00
RMM: 4 -0.154901068409E+04 -0.34534E+00 -0.83127E-02 2655 0.138E-01 0.343E+00
RMM: 5 -0.154898523491E+04 0.25449E-01 -0.61848E-02 2598 0.124E-01 0.391E+00
RMM: 6 -0.154862837048E+04 0.35686E+00 -0.26504E-02 2493 0.962E-02 0.885E-01
RMM: 7 -0.154861838367E+04 0.99868E-02 -0.13762E-02 2608 0.617E-02 0.577E-01
RMM: 8 -0.154862260940E+04 -0.42257E-02 -0.61822E-03 2602 0.388E-02 0.645E-01
RMM: 9 -0.154861265771E+04 0.99517E-02 -0.33492E-03 2490 0.349E-02 0.360E-01
RMM: 10 -0.154861196098E+04 0.69673E-03 -0.20610E-03 2487 0.286E-02 0.263E-01
RMM: 11 -0.154861214745E+04 -0.18647E-03 -0.11990E-03 2464 0.222E-02 0.240E-01
RMM: 12 -0.154861118631E+04 0.96114E-03 -0.55490E-04 2428 0.162E-02 0.109E-01
RMM: 13 -0.154861107026E+04 0.11605E-03 -0.22017E-04 2404 0.101E-02 0.625E-02
RMM: 14 -0.154861105536E+04 0.14901E-04 -0.87132E-05 2312 0.595E-03 0.497E-02
RMM: 15 -0.154861101713E+04 0.38223E-04 -0.40576E-05 1758 0.374E-03 0.250E-02
RMM: 16 -0.154861101479E+04 0.23470E-05 -0.17169E-05 1413 0.247E-03
94 T= 1386. E= -.14729148E+04 F= -.15486110E+04 E0= -.15486122E+04 EK= 0.51412E+02 SP= 0.24E+02 SK= 0.73E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154756990790E+04 0.10411E+01 -0.18771E+00 2421 0.975E-01 0.727E-01
RMM: 2 -0.154773541390E+04 -0.16551E+00 -0.45156E-01 2873 0.366E-01 0.262E+00
RMM: 3 -0.154776941181E+04 -0.33998E-01 -0.81887E-02 2660 0.158E-01 0.352E+00
RMM: 4 -0.154825479300E+04 -0.48538E+00 -0.68665E-02 2548 0.139E-01 0.565E+00
RMM: 5 -0.154775326320E+04 0.50153E+00 -0.52238E-02 2559 0.127E-01 0.216E+00
RMM: 6 -0.154762853485E+04 0.12473E+00 -0.19910E-02 2460 0.881E-02 0.731E-01
RMM: 7 -0.154761953098E+04 0.90039E-02 -0.61629E-03 2481 0.510E-02 0.482E-01
RMM: 8 -0.154762110224E+04 -0.15713E-02 -0.45431E-03 2572 0.384E-02 0.437E-01
RMM: 9 -0.154762486488E+04 -0.37626E-02 -0.33019E-03 2571 0.308E-02 0.524E-01
RMM: 10 -0.154762050346E+04 0.43614E-02 -0.27302E-03 2640 0.270E-02 0.371E-01
RMM: 11 -0.154761795047E+04 0.25530E-02 -0.13166E-03 2487 0.231E-02 0.209E-01
RMM: 12 -0.154761750820E+04 0.44226E-03 -0.61804E-04 2444 0.163E-02 0.149E-01
RMM: 13 -0.154761717576E+04 0.33245E-03 -0.23016E-04 2418 0.985E-03 0.858E-02
RMM: 14 -0.154761691522E+04 0.26054E-03 -0.72812E-05 2190 0.562E-03 0.373E-02
RMM: 15 -0.154761690310E+04 0.12121E-04 -0.32149E-05 1666 0.343E-03 0.297E-02
RMM: 16 -0.154761689624E+04 0.68590E-05 -0.14796E-05 1387 0.238E-03
95 T= 1351. E= -.14728672E+04 F= -.15476169E+04 E0= -.15476179E+04 EK= 0.50104E+02 SP= 0.25E+02 SK= 0.39E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154741020838E+04 0.20669E+00 -0.18455E+00 2420 0.956E-01 0.679E-01
RMM: 2 -0.154769133870E+04 -0.28113E+00 -0.49326E-01 2898 0.363E-01 0.304E+00
RMM: 3 -0.154750279694E+04 0.18854E+00 -0.85079E-02 2554 0.165E-01 0.169E+00
RMM: 4 -0.154758381974E+04 -0.81023E-01 -0.51631E-02 2677 0.117E-01 0.195E+00
RMM: 5 -0.154748024065E+04 0.10358E+00 -0.19376E-02 2455 0.805E-02 0.118E+00
RMM: 6 -0.154751455976E+04 -0.34319E-01 -0.97776E-03 2685 0.470E-02 0.203E+00
RMM: 7 -0.154746602466E+04 0.48535E-01 -0.56051E-03 2512 0.454E-02 0.577E-01
RMM: 8 -0.154747292439E+04 -0.68997E-02 -0.57096E-03 2663 0.388E-02 0.710E-01
RMM: 9 -0.154746111482E+04 0.11810E-01 -0.37687E-03 2599 0.345E-02 0.330E-01
RMM: 10 -0.154746053467E+04 0.58015E-03 -0.20305E-03 2489 0.288E-02 0.276E-01
RMM: 11 -0.154745995341E+04 0.58126E-03 -0.99967E-04 2434 0.215E-02 0.172E-01
RMM: 12 -0.154745955979E+04 0.39362E-03 -0.38339E-04 2416 0.136E-02 0.973E-02
RMM: 13 -0.154745946571E+04 0.94084E-04 -0.14092E-04 2356 0.807E-03 0.656E-02
RMM: 14 -0.154745942429E+04 0.41412E-04 -0.60231E-05 2080 0.497E-03 0.414E-02
RMM: 15 -0.154745941154E+04 0.12751E-04 -0.34419E-05 1721 0.351E-03 0.252E-02
RMM: 16 -0.154745940265E+04 0.88910E-05 -0.16926E-05 1383 0.247E-03
96 T= 1340. E= -.14728650E+04 F= -.15474594E+04 E0= -.15474591E+04 EK= 0.49717E+02 SP= 0.25E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 1207 0.8905
Information: wavefunction orthogonal band 1210 0.8973
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154809257802E+04 -0.63317E+00 -0.15858E+00 2420 0.872E-01 0.645E-01
RMM: 2 -0.154832194627E+04 -0.22937E+00 -0.44892E-01 2904 0.339E-01 0.265E+00
RMM: 3 -0.154819561559E+04 0.12633E+00 -0.72998E-02 2571 0.153E-01 0.195E+00
RMM: 4 -0.154888089371E+04 -0.68528E+00 -0.61188E-02 2604 0.123E-01 0.718E+00
RMM: 5 -0.154826903373E+04 0.61186E+00 -0.46878E-02 2567 0.121E-01 0.216E+00
RMM: 6 -0.154814419070E+04 0.12484E+00 -0.17534E-02 2477 0.881E-02 0.685E-01
RMM: 7 -0.154814139150E+04 0.27992E-02 -0.71598E-03 2559 0.489E-02 0.520E-01
RMM: 8 -0.154815384200E+04 -0.12451E-01 -0.55944E-03 2559 0.389E-02 0.730E-01
RMM: 9 -0.154813929478E+04 0.14547E-01 -0.32165E-03 2532 0.311E-02 0.299E-01
RMM: 10 -0.154813854119E+04 0.75359E-03 -0.14405E-03 2449 0.244E-02 0.223E-01
RMM: 11 -0.154813947240E+04 -0.93121E-03 -0.12605E-03 2579 0.196E-02 0.261E-01
RMM: 12 -0.154813773459E+04 0.17378E-02 -0.53093E-04 2441 0.145E-02 0.105E-01
RMM: 13 -0.154813747105E+04 0.26354E-03 -0.18282E-04 2412 0.910E-03 0.650E-02
RMM: 14 -0.154813744394E+04 0.27112E-04 -0.78904E-05 2272 0.561E-03 0.559E-02
RMM: 15 -0.154813739834E+04 0.45599E-04 -0.35416E-05 1704 0.374E-03 0.301E-02
RMM: 16 -0.154813738621E+04 0.12133E-04 -0.17554E-05 1384 0.263E-03 0.198E-02
RMM: 17 -0.154813738360E+04 0.26135E-05 -0.85505E-06 1367 0.181E-03
97 T= 1354. E= -.14729179E+04 F= -.15481374E+04 E0= -.15481351E+04 EK= 0.50242E+02 SP= 0.25E+02 SK= 0.74E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154887974430E+04 -0.74236E+00 -0.15432E+00 2420 0.862E-01 0.655E-01
RMM: 2 -0.154908389412E+04 -0.20415E+00 -0.42496E-01 2906 0.334E-01 0.297E+00
RMM: 3 -0.154898348076E+04 0.10041E+00 -0.64099E-02 2691 0.140E-01 0.229E+00
RMM: 4 -0.154932461027E+04 -0.34113E+00 -0.66738E-02 2649 0.123E-01 0.320E+00
RMM: 5 -0.154915544171E+04 0.16917E+00 -0.44156E-02 2565 0.108E-01 0.331E+00
RMM: 6 -0.154893269788E+04 0.22274E+00 -0.18384E-02 2495 0.806E-02 0.682E-01
RMM: 7 -0.154893192926E+04 0.76862E-03 -0.11625E-02 2668 0.526E-02 0.532E-01
RMM: 8 -0.154892959000E+04 0.23393E-02 -0.38951E-03 2508 0.340E-02 0.571E-01
RMM: 9 -0.154892419211E+04 0.53979E-02 -0.21910E-03 2477 0.286E-02 0.265E-01
RMM: 10 -0.154892423810E+04 -0.45990E-04 -0.12944E-03 2468 0.233E-02 0.221E-01
RMM: 11 -0.154892398566E+04 0.25244E-03 -0.72559E-04 2449 0.178E-02 0.191E-01
RMM: 12 -0.154892355495E+04 0.43071E-03 -0.42634E-04 2432 0.140E-02 0.110E-01
RMM: 13 -0.154892344000E+04 0.11495E-03 -0.16522E-04 2397 0.889E-03 0.634E-02
RMM: 14 -0.154892340360E+04 0.36401E-04 -0.74503E-05 2166 0.518E-03 0.352E-02
RMM: 15 -0.154892339011E+04 0.13492E-04 -0.30775E-05 1646 0.334E-03 0.247E-02
RMM: 16 -0.154892338658E+04 0.35318E-05 -0.13572E-05 1370 0.231E-03
98 T= 1375. E= -.14729741E+04 F= -.15489234E+04 E0= -.15489202E+04 EK= 0.50992E+02 SP= 0.25E+02 SK= 0.23E-02
Information: wavefunction orthogonal band 1209 0.8751
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154902607861E+04 -0.10269E+00 -0.17084E+00 2420 0.932E-01 0.742E-01
RMM: 2 -0.154907097477E+04 -0.44896E-01 -0.40284E-01 2893 0.349E-01 0.769E-01
RMM: 3 -0.155005951007E+04 -0.98854E+00 -0.11749E-01 2569 0.185E-01 0.798E+00
RMM: 4 -0.154964444102E+04 0.41507E+00 -0.68508E-02 2491 0.152E-01 0.611E+00
RMM: 5 -0.154910601282E+04 0.53843E+00 -0.35116E-02 2493 0.122E-01 0.119E+00
RMM: 6 -0.154909753533E+04 0.84775E-02 -0.15133E-02 2564 0.750E-02 0.903E-01
RMM: 7 -0.154907619433E+04 0.21341E-01 -0.76081E-03 2489 0.491E-02 0.643E-01
RMM: 8 -0.154907766835E+04 -0.14740E-02 -0.46715E-03 2516 0.398E-02 0.617E-01
RMM: 9 -0.154907225619E+04 0.54122E-02 -0.25835E-03 2499 0.288E-02 0.423E-01
RMM: 10 -0.154907019711E+04 0.20591E-02 -0.18314E-03 2534 0.261E-02 0.310E-01
RMM: 11 -0.154906989405E+04 0.30305E-03 -0.12304E-03 2499 0.221E-02 0.220E-01
RMM: 12 -0.154906916052E+04 0.73353E-03 -0.68309E-04 2450 0.173E-02 0.129E-01
RMM: 13 -0.154906893856E+04 0.22196E-03 -0.26267E-04 2417 0.109E-02 0.574E-02
RMM: 14 -0.154906896046E+04 -0.21897E-04 -0.12270E-04 2431 0.603E-03 0.681E-02
RMM: 15 -0.154906883606E+04 0.12440E-03 -0.47402E-05 1864 0.390E-03 0.306E-02
RMM: 16 -0.154906881988E+04 0.16181E-04 -0.24925E-05 1568 0.292E-03 0.227E-02
RMM: 17 -0.154906881732E+04 0.25618E-05 -0.13230E-05 1365 0.223E-03
99 T= 1382. E= -.14729723E+04 F= -.15490688E+04 E0= -.15490688E+04 EK= 0.51265E+02 SP= 0.25E+02 SK= 0.13E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154854396209E+04 0.52486E+00 -0.18701E+00 2420 0.963E-01 0.703E-01
RMM: 2 -0.154858974321E+04 -0.45781E-01 -0.44423E-01 2896 0.366E-01 0.547E-01
RMM: 3 -0.155015044120E+04 -0.15607E+01 -0.12911E-01 2616 0.187E-01 0.991E+00
RMM: 4 -0.154878815725E+04 0.13623E+01 -0.63428E-02 2474 0.155E-01 0.287E+00
RMM: 5 -0.154862146244E+04 0.16669E+00 -0.27485E-02 2515 0.109E-01 0.142E+00
RMM: 6 -0.154861816797E+04 0.32945E-02 -0.19018E-02 2639 0.678E-02 0.105E+00
RMM: 7 -0.154859672060E+04 0.21447E-01 -0.78023E-03 2476 0.522E-02 0.582E-01
RMM: 8 -0.154859466428E+04 0.20563E-02 -0.31098E-03 2455 0.354E-02 0.383E-01
RMM: 9 -0.154859934313E+04 -0.46789E-02 -0.26714E-03 2551 0.274E-02 0.571E-01
RMM: 10 -0.154859281257E+04 0.65306E-02 -0.21592E-03 2589 0.255E-02 0.274E-01
RMM: 11 -0.154859210101E+04 0.71156E-03 -0.13331E-03 2528 0.228E-02 0.222E-01
RMM: 12 -0.154859183542E+04 0.26560E-03 -0.67783E-04 2453 0.176E-02 0.137E-01
RMM: 13 -0.154859149270E+04 0.34272E-03 -0.22367E-04 2417 0.103E-02 0.642E-02
RMM: 14 -0.154859146269E+04 0.30008E-04 -0.80182E-05 2279 0.541E-03 0.435E-02
RMM: 15 -0.154859144058E+04 0.22107E-04 -0.38156E-05 1767 0.362E-03 0.279E-02
RMM: 16 -0.154859144184E+04 -0.12572E-05 -0.24563E-05 1510 0.277E-03
100 T= 1376. E= -.14729230E+04 F= -.15485914E+04 E0= -.15485983E+04 EK= 0.51062E+02 SP= 0.25E+02 SK= 0.33E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154812742871E+04 0.46401E+00 -0.18440E+00 2420 0.955E-01 0.686E-01
RMM: 2 -0.154834723085E+04 -0.21980E+00 -0.46909E-01 2891 0.366E-01 0.313E+00
RMM: 3 -0.154825306215E+04 0.94169E-01 -0.75816E-02 2688 0.152E-01 0.249E+00
RMM: 4 -0.154881771881E+04 -0.56466E+00 -0.70247E-02 2543 0.137E-01 0.516E+00
RMM: 5 -0.154825400705E+04 0.56371E+00 -0.46313E-02 2535 0.121E-01 0.208E+00
RMM: 6 -0.154818556512E+04 0.68442E-01 -0.15273E-02 2463 0.774E-02 0.617E-01
RMM: 7 -0.154817832399E+04 0.72411E-02 -0.56904E-03 2515 0.460E-02 0.455E-01
RMM: 8 -0.154818043812E+04 -0.21141E-02 -0.49048E-03 2612 0.370E-02 0.418E-01
RMM: 9 -0.154818190118E+04 -0.14631E-02 -0.33195E-03 2573 0.315E-02 0.484E-01
RMM: 10 -0.154817940521E+04 0.24960E-02 -0.23138E-03 2597 0.251E-02 0.312E-01
RMM: 11 -0.154817707054E+04 0.23347E-02 -0.12168E-03 2533 0.209E-02 0.216E-01
RMM: 12 -0.154817639702E+04 0.67352E-03 -0.53657E-04 2431 0.154E-02 0.930E-02
RMM: 13 -0.154817640194E+04 -0.49285E-05 -0.16295E-04 2395 0.872E-03 0.742E-02
RMM: 14 -0.154817626116E+04 0.14079E-03 -0.69893E-05 2150 0.462E-03 0.381E-02
RMM: 15 -0.154817622580E+04 0.35361E-04 -0.27204E-05 1643 0.324E-03 0.288E-02
RMM: 16 -0.154817621114E+04 0.14657E-04 -0.11866E-05 1368 0.227E-03 0.155E-02
RMM: 17 -0.154817621006E+04 0.10792E-05 -0.57560E-06 1366 0.155E-03
101 T= 1375. E= -.14728718E+04 F= -.15481762E+04 E0= -.15481888E+04 EK= 0.51026E+02 SP= 0.24E+02 SK= 0.63E-01
Information: wavefunction orthogonal band 1204 0.8973
Information: wavefunction orthogonal band 1206 0.8996
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154841579986E+04 -0.23959E+00 -0.16848E+00 2420 0.908E-01 0.630E-01
RMM: 2 -0.154856721659E+04 -0.15142E+00 -0.45774E-01 2909 0.348E-01 0.252E+00
RMM: 3 -0.154855351387E+04 0.13703E-01 -0.68738E-02 2697 0.144E-01 0.274E+00
RMM: 4 -0.154887808895E+04 -0.32458E+00 -0.57360E-02 2529 0.128E-01 0.457E+00
RMM: 5 -0.154860939377E+04 0.26870E+00 -0.45756E-02 2603 0.110E-01 0.175E+00
RMM: 6 -0.154847197251E+04 0.13742E+00 -0.15028E-02 2442 0.749E-02 0.745E-01
RMM: 7 -0.154846679285E+04 0.51797E-02 -0.80200E-03 2596 0.480E-02 0.450E-01
RMM: 8 -0.154847140827E+04 -0.46154E-02 -0.44115E-03 2578 0.349E-02 0.568E-01
RMM: 9 -0.154846833025E+04 0.30780E-02 -0.30007E-03 2566 0.293E-02 0.429E-01
RMM: 10 -0.154846326707E+04 0.50632E-02 -0.14967E-03 2478 0.250E-02 0.184E-01
RMM: 11 -0.154846345176E+04 -0.18469E-03 -0.10384E-03 2504 0.202E-02 0.160E-01
RMM: 12 -0.154846303119E+04 0.42057E-03 -0.41527E-04 2431 0.140E-02 0.102E-01
RMM: 13 -0.154846292243E+04 0.10877E-03 -0.13155E-04 2369 0.775E-03 0.611E-02
RMM: 14 -0.154846289013E+04 0.32291E-04 -0.52898E-05 1938 0.453E-03 0.313E-02
RMM: 15 -0.154846288281E+04 0.73272E-05 -0.23149E-05 1526 0.298E-03
102 T= 1395. E= -.14728804E+04 F= -.15484629E+04 E0= -.15484760E+04 EK= 0.51740E+02 SP= 0.24E+02 SK= 0.98E-01
Information: wavefunction orthogonal band 1207 0.8996
Information: wavefunction orthogonal band 1209 0.8731
Information: wavefunction orthogonal band 1210 0.8690
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154934101654E+04 -0.87813E+00 -0.14399E+00 2420 0.859E-01 0.620E-01
RMM: 2 -0.154940338429E+04 -0.62368E-01 -0.34455E-01 2883 0.321E-01 0.130E+00
RMM: 3 -0.154958500869E+04 -0.18162E+00 -0.69895E-02 2585 0.148E-01 0.355E+00
RMM: 4 -0.154980140571E+04 -0.21640E+00 -0.47580E-02 2545 0.118E-01 0.580E+00
RMM: 5 -0.154959139357E+04 0.21001E+00 -0.44129E-02 2620 0.111E-01 0.255E+00
RMM: 6 -0.154939246193E+04 0.19893E+00 -0.17898E-02 2473 0.857E-02 0.892E-01
RMM: 7 -0.154938054386E+04 0.11918E-01 -0.86942E-03 2553 0.528E-02 0.426E-01
RMM: 8 -0.154939235532E+04 -0.11811E-01 -0.56808E-03 2563 0.386E-02 0.774E-01
RMM: 9 -0.154937870544E+04 0.13650E-01 -0.30711E-03 2522 0.322E-02 0.398E-01
RMM: 10 -0.154937649151E+04 0.22139E-02 -0.12582E-03 2435 0.234E-02 0.194E-01
RMM: 11 -0.154937711814E+04 -0.62663E-03 -0.10215E-03 2509 0.197E-02 0.190E-01
RMM: 12 -0.154937662767E+04 0.49047E-03 -0.61549E-04 2493 0.156E-02 0.155E-01
RMM: 13 -0.154937615781E+04 0.46986E-03 -0.20123E-04 2414 0.980E-03 0.573E-02
RMM: 14 -0.154937613469E+04 0.23123E-04 -0.81927E-05 2248 0.527E-03 0.429E-02
RMM: 15 -0.154937612270E+04 0.11990E-04 -0.30099E-05 1652 0.337E-03 0.295E-02
RMM: 16 -0.154937611707E+04 0.56302E-05 -0.14664E-05 1368 0.243E-03
103 T= 1432. E= -.14729315E+04 F= -.15493761E+04 E0= -.15493859E+04 EK= 0.53138E+02 SP= 0.23E+02 SK= 0.13E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155025076322E+04 -0.87464E+00 -0.15306E+00 2420 0.884E-01 0.706E-01
RMM: 2 -0.155029141284E+04 -0.40650E-01 -0.34454E-01 2873 0.328E-01 0.694E-01
RMM: 3 -0.155147631286E+04 -0.11849E+01 -0.10742E-01 2592 0.171E-01 0.844E+00
RMM: 4 -0.155064197732E+04 0.83434E+00 -0.61060E-02 2506 0.149E-01 0.437E+00
RMM: 5 -0.155035222229E+04 0.28976E+00 -0.34898E-02 2509 0.117E-01 0.185E+00
RMM: 6 -0.155031363694E+04 0.38585E-01 -0.19932E-02 2539 0.786E-02 0.106E+00
RMM: 7 -0.155029020866E+04 0.23428E-01 -0.69654E-03 2450 0.524E-02 0.536E-01
RMM: 8 -0.155029677375E+04 -0.65651E-02 -0.49270E-03 2557 0.386E-02 0.617E-01
RMM: 9 -0.155028988184E+04 0.68919E-02 -0.28715E-03 2533 0.296E-02 0.395E-01
RMM: 10 -0.155028713771E+04 0.27441E-02 -0.12514E-03 2461 0.223E-02 0.214E-01
RMM: 11 -0.155028764552E+04 -0.50781E-03 -0.11655E-03 2558 0.207E-02 0.237E-01
RMM: 12 -0.155028689534E+04 0.75018E-03 -0.63906E-04 2457 0.169E-02 0.130E-01
RMM: 13 -0.155028667226E+04 0.22308E-03 -0.23304E-04 2418 0.107E-02 0.568E-02
RMM: 14 -0.155028665642E+04 0.15846E-04 -0.90066E-05 2345 0.557E-03 0.411E-02
RMM: 15 -0.155028663690E+04 0.19522E-04 -0.37604E-05 1738 0.359E-03 0.277E-02
RMM: 16 -0.155028662967E+04 0.72213E-05 -0.16141E-05 1372 0.253E-03
104 T= 1472. E= -.14729754E+04 F= -.15502866E+04 E0= -.15502926E+04 EK= 0.54615E+02 SP= 0.23E+02 SK= 0.15E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155058344550E+04 -0.29681E+00 -0.16834E+00 2420 0.933E-01 0.757E-01
RMM: 2 -0.155064892277E+04 -0.65477E-01 -0.35381E-01 2833 0.348E-01 0.134E+00
RMM: 3 -0.155115488259E+04 -0.50596E+00 -0.87412E-02 2610 0.162E-01 0.582E+00
RMM: 4 -0.155166552402E+04 -0.51064E+00 -0.92212E-02 2559 0.157E-01 0.752E+00
RMM: 5 -0.155064862220E+04 0.10169E+01 -0.60967E-02 2536 0.147E-01 0.126E+00
RMM: 6 -0.155064997113E+04 -0.13489E-02 -0.20603E-02 2562 0.860E-02 0.936E-01
RMM: 7 -0.155062398692E+04 0.25984E-01 -0.71754E-03 2458 0.512E-02 0.555E-01
RMM: 8 -0.155062346412E+04 0.52281E-03 -0.34090E-03 2452 0.368E-02 0.461E-01
RMM: 9 -0.155062710792E+04 -0.36438E-02 -0.28737E-03 2555 0.287E-02 0.518E-01
RMM: 10 -0.155062178060E+04 0.53273E-02 -0.18870E-03 2536 0.248E-02 0.262E-01
RMM: 11 -0.155062161918E+04 0.16142E-03 -0.12543E-03 2495 0.217E-02 0.218E-01
RMM: 12 -0.155062100838E+04 0.61081E-03 -0.66897E-04 2443 0.171E-02 0.165E-01
RMM: 13 -0.155062050407E+04 0.50430E-03 -0.24821E-04 2414 0.109E-02 0.822E-02
RMM: 14 -0.155062045072E+04 0.53351E-04 -0.10267E-04 2314 0.660E-03 0.472E-02
RMM: 15 -0.155062043378E+04 0.16939E-04 -0.47035E-05 1866 0.424E-03 0.293E-02
RMM: 16 -0.155062042881E+04 0.49739E-05 -0.24012E-05 1531 0.298E-03
105 T= 1499. E= -.14729808E+04 F= -.15506204E+04 E0= -.15506240E+04 EK= 0.55593E+02 SP= 0.22E+02 SK= 0.16E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155024297758E+04 0.37746E+00 -0.17844E+00 2420 0.961E-01 0.761E-01
RMM: 2 -0.155028777128E+04 -0.44794E-01 -0.36853E-01 2843 0.360E-01 0.100E+00
RMM: 3 -0.155140909713E+04 -0.11213E+01 -0.10902E-01 2599 0.178E-01 0.903E+00
RMM: 4 -0.155041362132E+04 0.99548E+00 -0.66450E-02 2485 0.154E-01 0.283E+00
RMM: 5 -0.155035994225E+04 0.53679E-01 -0.31856E-02 2496 0.118E-01 0.196E+00
RMM: 6 -0.155033518043E+04 0.24762E-01 -0.16360E-02 2543 0.674E-02 0.132E+00
RMM: 7 -0.155028492098E+04 0.50259E-01 -0.83702E-03 2477 0.554E-02 0.559E-01
RMM: 8 -0.155029232746E+04 -0.74065E-02 -0.50356E-03 2516 0.406E-02 0.708E-01
RMM: 9 -0.155028747155E+04 0.48559E-02 -0.37420E-03 2563 0.325E-02 0.517E-01
RMM: 10 -0.155028286386E+04 0.46077E-02 -0.16654E-03 2462 0.256E-02 0.265E-01
RMM: 11 -0.155028296680E+04 -0.10294E-03 -0.16062E-03 2601 0.226E-02 0.230E-01
RMM: 12 -0.155028196702E+04 0.99978E-03 -0.78271E-04 2446 0.183E-02 0.139E-01
RMM: 13 -0.155028165154E+04 0.31547E-03 -0.26525E-04 2415 0.112E-02 0.688E-02
RMM: 14 -0.155028162548E+04 0.26056E-04 -0.11109E-04 2432 0.617E-03 0.501E-02
RMM: 15 -0.155028160273E+04 0.22756E-04 -0.40885E-05 1780 0.389E-03 0.318E-02
RMM: 16 -0.155028159599E+04 0.67365E-05 -0.19430E-05 1431 0.279E-03
106 T= 1508. E= -.14729502E+04 F= -.15502816E+04 E0= -.15502839E+04 EK= 0.55943E+02 SP= 0.21E+02 SK= 0.16E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154953993712E+04 0.74167E+00 -0.18265E+00 2420 0.963E-01 0.700E-01
RMM: 2 -0.154967794572E+04 -0.13801E+00 -0.41625E-01 2864 0.366E-01 0.234E+00
RMM: 3 -0.154976323915E+04 -0.85293E-01 -0.78576E-02 2721 0.153E-01 0.377E+00
RMM: 4 -0.154985331330E+04 -0.90074E-01 -0.60968E-02 2536 0.135E-01 0.362E+00
RMM: 5 -0.154983285892E+04 0.20454E-01 -0.47037E-02 2579 0.115E-01 0.295E+00
RMM: 6 -0.154959403788E+04 0.23882E+00 -0.18306E-02 2461 0.803E-02 0.869E-01
RMM: 7 -0.154958540376E+04 0.86341E-02 -0.81931E-03 2543 0.529E-02 0.359E-01
RMM: 8 -0.154959323398E+04 -0.78302E-02 -0.36418E-03 2518 0.345E-02 0.587E-01
RMM: 9 -0.154959283828E+04 0.39570E-03 -0.41447E-03 2677 0.314E-02 0.589E-01
RMM: 10 -0.154958337469E+04 0.94636E-02 -0.19594E-03 2524 0.257E-02 0.204E-01
RMM: 11 -0.154958378141E+04 -0.40672E-03 -0.14192E-03 2530 0.235E-02 0.218E-01
RMM: 12 -0.154958341940E+04 0.36201E-03 -0.64266E-04 2443 0.171E-02 0.146E-01
RMM: 13 -0.154958286815E+04 0.55125E-03 -0.21408E-04 2415 0.998E-03 0.602E-02
RMM: 14 -0.154958282689E+04 0.41261E-04 -0.83803E-05 2323 0.576E-03 0.391E-02
RMM: 15 -0.154958281951E+04 0.73832E-05 -0.37494E-05 1731 0.366E-03
107 T= 1507. E= -.14729305E+04 F= -.15495828E+04 E0= -.15495830E+04 EK= 0.55917E+02 SP= 0.21E+02 SK= 0.15E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154876802226E+04 0.81480E+00 -0.18595E+00 2420 0.952E-01 0.662E-01
RMM: 2 -0.154883271612E+04 -0.64694E-01 -0.44278E-01 2884 0.367E-01 0.125E+00
RMM: 3 -0.154921482977E+04 -0.38211E+00 -0.89530E-02 2626 0.165E-01 0.508E+00
RMM: 4 -0.154963029966E+04 -0.41547E+00 -0.73756E-02 2549 0.142E-01 0.686E+00
RMM: 5 -0.154885554765E+04 0.77475E+00 -0.42427E-02 2515 0.129E-01 0.141E+00
RMM: 6 -0.154882540829E+04 0.30139E-01 -0.16969E-02 2483 0.814E-02 0.736E-01
RMM: 7 -0.154882009142E+04 0.53169E-02 -0.75073E-03 2567 0.490E-02 0.557E-01
RMM: 8 -0.154883476123E+04 -0.14670E-01 -0.51376E-03 2589 0.366E-02 0.726E-01
RMM: 9 -0.154881680605E+04 0.17955E-01 -0.30578E-03 2545 0.304E-02 0.318E-01
RMM: 10 -0.154881568269E+04 0.11234E-02 -0.15576E-03 2463 0.255E-02 0.228E-01
RMM: 11 -0.154881616652E+04 -0.48383E-03 -0.13286E-03 2553 0.222E-02 0.242E-01
RMM: 12 -0.154881569521E+04 0.47132E-03 -0.65395E-04 2443 0.171E-02 0.129E-01
RMM: 13 -0.154881526629E+04 0.42892E-03 -0.23643E-04 2422 0.996E-03 0.785E-02
RMM: 14 -0.154881525403E+04 0.12260E-04 -0.11613E-04 2418 0.597E-03 0.611E-02
RMM: 15 -0.154881516470E+04 0.89332E-04 -0.44485E-05 1837 0.406E-03 0.337E-02
RMM: 16 -0.154881514174E+04 0.22959E-04 -0.19126E-05 1449 0.284E-03 0.206E-02
RMM: 17 -0.154881514114E+04 0.59634E-06 -0.10267E-05 1364 0.204E-03
108 T= 1504. E= -.14729193E+04 F= -.15488151E+04 E0= -.15488122E+04 EK= 0.55806E+02 SP= 0.20E+02 SK= 0.15E+00
Information: wavefunction orthogonal band 1207 0.8978
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154812641596E+04 0.68873E+00 -0.19532E+00 2420 0.973E-01 0.660E-01
RMM: 2 -0.154820240103E+04 -0.75985E-01 -0.43987E-01 2863 0.374E-01 0.144E+00
RMM: 3 -0.154852665440E+04 -0.32425E+00 -0.90898E-02 2762 0.159E-01 0.515E+00
RMM: 4 -0.154858384799E+04 -0.57194E-01 -0.59391E-02 2514 0.137E-01 0.415E+00
RMM: 5 -0.154824109410E+04 0.34275E+00 -0.33136E-02 2503 0.109E-01 0.180E+00
RMM: 6 -0.154818339029E+04 0.57704E-01 -0.14532E-02 2473 0.728E-02 0.822E-01
RMM: 7 -0.154817473884E+04 0.86515E-02 -0.56767E-03 2487 0.465E-02 0.483E-01
RMM: 8 -0.154817736422E+04 -0.26254E-02 -0.44073E-03 2594 0.358E-02 0.486E-01
RMM: 9 -0.154819304794E+04 -0.15684E-01 -0.48882E-03 2730 0.323E-02 0.709E-01
RMM: 10 -0.154817357616E+04 0.19472E-01 -0.26968E-03 2640 0.283E-02 0.238E-01
RMM: 11 -0.154817448826E+04 -0.91210E-03 -0.18712E-03 2613 0.244E-02 0.244E-01
RMM: 12 -0.154817302174E+04 0.14665E-02 -0.96614E-04 2482 0.196E-02 0.169E-01
RMM: 13 -0.154817266744E+04 0.35431E-03 -0.33062E-04 2421 0.125E-02 0.793E-02
RMM: 14 -0.154817259932E+04 0.68118E-04 -0.12548E-04 2433 0.691E-03 0.449E-02
RMM: 15 -0.154817259147E+04 0.78517E-05 -0.44169E-05 1855 0.417E-03
109 T= 1505. E= -.14728994E+04 F= -.15481726E+04 E0= -.15481663E+04 EK= 0.55824E+02 SP= 0.19E+02 SK= 0.15E+00
Information: wavefunction orthogonal band 1209 0.8892
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154782371866E+04 0.34888E+00 -0.20282E+00 2420 0.101E+00 0.745E-01
RMM: 2 -0.154827186202E+04 -0.44814E+00 -0.45160E-01 2818 0.389E-01 0.421E+00
RMM: 3 -0.154793152286E+04 0.34034E+00 -0.98258E-02 2588 0.176E-01 0.233E+00
RMM: 4 -0.154862656547E+04 -0.69504E+00 -0.77225E-02 2631 0.139E-01 0.679E+00
RMM: 5 -0.154805012786E+04 0.57644E+00 -0.66389E-02 2612 0.137E-01 0.268E+00
RMM: 6 -0.154788133817E+04 0.16879E+00 -0.22802E-02 2472 0.100E-01 0.773E-01
RMM: 7 -0.154787356169E+04 0.77765E-02 -0.10919E-02 2602 0.560E-02 0.505E-01
RMM: 8 -0.154791280324E+04 -0.39242E-01 -0.12363E-02 2707 0.484E-02 0.117E+00
RMM: 9 -0.154786984884E+04 0.42954E-01 -0.65894E-03 2597 0.420E-02 0.453E-01
RMM: 10 -0.154786813751E+04 0.17113E-02 -0.26996E-03 2467 0.326E-02 0.282E-01
RMM: 11 -0.154786958133E+04 -0.14438E-02 -0.16184E-03 2506 0.242E-02 0.282E-01
RMM: 12 -0.154786773324E+04 0.18481E-02 -0.94453E-04 2475 0.194E-02 0.183E-01
RMM: 13 -0.154786710236E+04 0.63088E-03 -0.36880E-04 2420 0.132E-02 0.962E-02
RMM: 14 -0.154786700744E+04 0.94919E-04 -0.17303E-04 2474 0.798E-03 0.776E-02
RMM: 15 -0.154786696515E+04 0.42291E-04 -0.77501E-05 2146 0.540E-03 0.567E-02
RMM: 16 -0.154786691861E+04 0.46545E-04 -0.44592E-05 1858 0.374E-03 0.314E-02
RMM: 17 -0.154786691058E+04 0.80249E-05 -0.31542E-05 1643 0.294E-03
110 T= 1514. E= -.14728929E+04 F= -.15478669E+04 E0= -.15478592E+04 EK= 0.56163E+02 SP= 0.19E+02 SK= 0.14E+00
Information: wavefunction orthogonal band 1210 0.8975
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154793195491E+04 -0.65036E-01 -0.20130E+00 2420 0.101E+00 0.762E-01
RMM: 2 -0.154846922623E+04 -0.53727E+00 -0.45182E-01 2823 0.388E-01 0.464E+00
RMM: 3 -0.154804958919E+04 0.41964E+00 -0.95616E-02 2598 0.174E-01 0.247E+00
RMM: 4 -0.154858210799E+04 -0.53252E+00 -0.72219E-02 2639 0.135E-01 0.608E+00
RMM: 5 -0.154815832855E+04 0.42378E+00 -0.68935E-02 2619 0.139E-01 0.287E+00
RMM: 6 -0.154798738255E+04 0.17095E+00 -0.24009E-02 2479 0.990E-02 0.734E-01
RMM: 7 -0.154797720501E+04 0.10178E-01 -0.99039E-03 2595 0.536E-02 0.423E-01
RMM: 8 -0.154798552192E+04 -0.83169E-02 -0.69592E-03 2613 0.419E-02 0.590E-01
RMM: 9 -0.154798521016E+04 0.31176E-03 -0.55805E-03 2665 0.360E-02 0.608E-01
RMM: 10 -0.154797658228E+04 0.86279E-02 -0.27459E-03 2517 0.313E-02 0.319E-01
RMM: 11 -0.154797794246E+04 -0.13602E-02 -0.17992E-03 2545 0.251E-02 0.329E-01
RMM: 12 -0.154797589117E+04 0.20513E-02 -0.85080E-04 2458 0.185E-02 0.167E-01
RMM: 13 -0.154797504014E+04 0.85102E-03 -0.29773E-04 2416 0.118E-02 0.883E-02
RMM: 14 -0.154797484295E+04 0.19719E-03 -0.13943E-04 2445 0.701E-03 0.625E-02
RMM: 15 -0.154797477991E+04 0.63042E-04 -0.62231E-05 2052 0.493E-03 0.321E-02
RMM: 16 -0.154797476625E+04 0.13658E-04 -0.37888E-05 1762 0.352E-03 0.257E-02
RMM: 17 -0.154797476059E+04 0.56604E-05 -0.22163E-05 1460 0.264E-03
111 T= 1534. E= -.14729051E+04 F= -.15479748E+04 E0= -.15479679E+04 EK= 0.56891E+02 SP= 0.18E+02 SK= 0.13E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154821707393E+04 -0.24231E+00 -0.19577E+00 2420 0.995E-01 0.751E-01
RMM: 2 -0.154833790358E+04 -0.12083E+00 -0.43510E-01 2862 0.374E-01 0.212E+00
RMM: 3 -0.154847304074E+04 -0.13514E+00 -0.83023E-02 2741 0.155E-01 0.400E+00
RMM: 4 -0.154878748066E+04 -0.31444E+00 -0.74074E-02 2554 0.143E-01 0.436E+00
RMM: 5 -0.154844876769E+04 0.33871E+00 -0.50374E-02 2549 0.122E-01 0.266E+00
RMM: 6 -0.154826993435E+04 0.17883E+00 -0.19783E-02 2467 0.849E-02 0.729E-01
RMM: 7 -0.154826593091E+04 0.40034E-02 -0.89224E-03 2587 0.532E-02 0.471E-01
RMM: 8 -0.154826862894E+04 -0.26980E-02 -0.39351E-03 2496 0.368E-02 0.537E-01
RMM: 9 -0.154827857258E+04 -0.99436E-02 -0.43747E-03 2680 0.329E-02 0.662E-01
RMM: 10 -0.154826502583E+04 0.13547E-01 -0.28902E-03 2655 0.271E-02 0.268E-01
RMM: 11 -0.154826426091E+04 0.76492E-03 -0.16902E-03 2559 0.239E-02 0.215E-01
RMM: 12 -0.154826325620E+04 0.10047E-02 -0.75873E-04 2454 0.179E-02 0.167E-01
RMM: 13 -0.154826277398E+04 0.48222E-03 -0.28757E-04 2418 0.117E-02 0.732E-02
RMM: 14 -0.154826270860E+04 0.65381E-04 -0.93577E-05 2324 0.647E-03 0.409E-02
RMM: 15 -0.154826271800E+04 -0.94042E-05 -0.41915E-05 1805 0.378E-03
112 T= 1557. E= -.14729371E+04 F= -.15482627E+04 E0= -.15482591E+04 EK= 0.57756E+02 SP= 0.17E+02 SK= 0.12E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154823642788E+04 0.26281E-01 -0.19839E+00 2420 0.996E-01 0.773E-01
RMM: 2 -0.154834035449E+04 -0.10393E+00 -0.44958E-01 2870 0.373E-01 0.165E+00
RMM: 3 -0.154863367389E+04 -0.29332E+00 -0.95542E-02 2679 0.165E-01 0.479E+00
RMM: 4 -0.154977417928E+04 -0.11405E+01 -0.10118E-01 2577 0.160E-01 0.891E+00
RMM: 5 -0.154833383454E+04 0.14403E+01 -0.63495E-02 2533 0.151E-01 0.166E+00
RMM: 6 -0.154830618651E+04 0.27648E-01 -0.21426E-02 2506 0.942E-02 0.963E-01
RMM: 7 -0.154828982463E+04 0.16362E-01 -0.90126E-03 2484 0.580E-02 0.645E-01
RMM: 8 -0.154829884162E+04 -0.90170E-02 -0.74802E-03 2602 0.448E-02 0.691E-01
RMM: 9 -0.154828952211E+04 0.93195E-02 -0.41537E-03 2536 0.347E-02 0.443E-01
RMM: 10 -0.154828539619E+04 0.41259E-02 -0.18102E-03 2458 0.260E-02 0.269E-01
RMM: 11 -0.154828664350E+04 -0.12473E-02 -0.14031E-03 2509 0.228E-02 0.234E-01
RMM: 12 -0.154828540300E+04 0.12405E-02 -0.86183E-04 2494 0.182E-02 0.202E-01
RMM: 13 -0.154828477957E+04 0.62343E-03 -0.35013E-04 2427 0.122E-02 0.889E-02
RMM: 14 -0.154828448195E+04 0.29762E-03 -0.14661E-04 2485 0.702E-03 0.883E-02
RMM: 15 -0.154828433665E+04 0.14529E-03 -0.67130E-05 2098 0.462E-03 0.355E-02
RMM: 16 -0.154828429952E+04 0.37129E-04 -0.34470E-05 1723 0.341E-03 0.203E-02
RMM: 17 -0.154828430108E+04 -0.15576E-05 -0.19488E-05 1414 0.250E-03
113 T= 1573. E= -.14729387E+04 F= -.15482843E+04 E0= -.15482844E+04 EK= 0.58338E+02 SP= 0.17E+02 SK= 0.93E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154786807942E+04 0.41622E+00 -0.21194E+00 2420 0.102E+00 0.784E-01
RMM: 2 -0.154801723473E+04 -0.14916E+00 -0.51892E-01 2900 0.385E-01 0.221E+00
RMM: 3 -0.154815716768E+04 -0.13993E+00 -0.89657E-02 2674 0.164E-01 0.418E+00
RMM: 4 -0.154878524074E+04 -0.62807E+00 -0.91592E-02 2573 0.153E-01 0.603E+00
RMM: 5 -0.154811348987E+04 0.67175E+00 -0.70756E-02 2565 0.145E-01 0.264E+00
RMM: 6 -0.154792750354E+04 0.18599E+00 -0.22322E-02 2466 0.949E-02 0.699E-01
RMM: 7 -0.154792708988E+04 0.41366E-03 -0.11093E-02 2583 0.575E-02 0.576E-01
RMM: 8 -0.154794793612E+04 -0.20846E-01 -0.96522E-03 2649 0.454E-02 0.908E-01
RMM: 9 -0.154792339388E+04 0.24542E-01 -0.47486E-03 2533 0.376E-02 0.385E-01
RMM: 10 -0.154792176809E+04 0.16258E-02 -0.22098E-03 2450 0.308E-02 0.267E-01
RMM: 11 -0.154792195243E+04 -0.18434E-03 -0.13594E-03 2449 0.242E-02 0.248E-01
RMM: 12 -0.154792107426E+04 0.87817E-03 -0.73699E-04 2433 0.183E-02 0.134E-01
RMM: 13 -0.154792091640E+04 0.15786E-03 -0.26938E-04 2418 0.114E-02 0.667E-02
RMM: 14 -0.154792087362E+04 0.42777E-04 -0.16350E-04 2545 0.649E-03 0.631E-02
RMM: 15 -0.154792082368E+04 0.49939E-04 -0.52545E-05 1906 0.442E-03 0.396E-02
RMM: 16 -0.154792078765E+04 0.36029E-04 -0.25416E-05 1563 0.309E-03 0.204E-02
RMM: 17 -0.154792078089E+04 0.67598E-05 -0.12368E-05 1365 0.217E-03
114 T= 1577. E= -.14729172E+04 F= -.15479208E+04 E0= -.15479235E+04 EK= 0.58492E+02 SP= 0.16E+02 SK= 0.70E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154734415219E+04 0.57664E+00 -0.20320E+00 2420 0.989E-01 0.747E-01
RMM: 2 -0.154744062247E+04 -0.96470E-01 -0.51378E-01 2907 0.376E-01 0.183E+00
RMM: 3 -0.154770479189E+04 -0.26417E+00 -0.87655E-02 2710 0.161E-01 0.470E+00
RMM: 4 -0.154775154981E+04 -0.46758E-01 -0.51476E-02 2561 0.126E-01 0.351E+00
RMM: 5 -0.154742989358E+04 0.32166E+00 -0.22971E-02 2485 0.919E-02 0.152E+00
RMM: 6 -0.154742000912E+04 0.98845E-02 -0.14712E-02 2579 0.667E-02 0.996E-01
RMM: 7 -0.154740210159E+04 0.17908E-01 -0.52989E-03 2463 0.443E-02 0.519E-01
RMM: 8 -0.154740314624E+04 -0.10446E-02 -0.40774E-03 2539 0.363E-02 0.506E-01
RMM: 9 -0.154740731370E+04 -0.41675E-02 -0.35392E-03 2607 0.315E-02 0.545E-01
RMM: 10 -0.154740192402E+04 0.53897E-02 -0.27161E-03 2638 0.273E-02 0.309E-01
RMM: 11 -0.154740092422E+04 0.99979E-03 -0.15912E-03 2561 0.228E-02 0.251E-01
RMM: 12 -0.154739906369E+04 0.18605E-02 -0.77068E-04 2445 0.181E-02 0.145E-01
RMM: 13 -0.154739883811E+04 0.22558E-03 -0.27928E-04 2421 0.114E-02 0.956E-02
RMM: 14 -0.154739858746E+04 0.25066E-03 -0.89386E-05 2309 0.618E-03 0.483E-02
RMM: 15 -0.154739855861E+04 0.28846E-04 -0.42744E-05 1797 0.381E-03 0.328E-02
RMM: 16 -0.154739854634E+04 0.12266E-04 -0.20351E-05 1437 0.276E-03 0.191E-02
RMM: 17 -0.154739854636E+04 -0.15221E-07 -0.11210E-05 1365 0.204E-03
115 T= 1575. E= -.14728960E+04 F= -.15473985E+04 E0= -.15474021E+04 EK= 0.58414E+02 SP= 0.16E+02 SK= 0.49E-01
Information: wavefunction orthogonal band 1207 0.8838
Information: wavefunction orthogonal band 1210 0.8804
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154685419898E+04 0.54435E+00 -0.18918E+00 2420 0.971E-01 0.710E-01
RMM: 2 -0.154690893774E+04 -0.54739E-01 -0.47974E-01 2925 0.362E-01 0.711E-01
RMM: 3 -0.154776597778E+04 -0.85704E+00 -0.11378E-01 2572 0.182E-01 0.678E+00
RMM: 4 -0.154758655889E+04 0.17942E+00 -0.70349E-02 2507 0.150E-01 0.598E+00
RMM: 5 -0.154697132658E+04 0.61523E+00 -0.37686E-02 2500 0.121E-01 0.185E+00
RMM: 6 -0.154691931191E+04 0.52015E-01 -0.20350E-02 2559 0.828E-02 0.793E-01
RMM: 7 -0.154691203635E+04 0.72756E-02 -0.71661E-03 2493 0.520E-02 0.605E-01
RMM: 8 -0.154692437799E+04 -0.12342E-01 -0.74270E-03 2634 0.419E-02 0.781E-01
RMM: 9 -0.154690683354E+04 0.17544E-01 -0.35389E-03 2517 0.330E-02 0.336E-01
RMM: 10 -0.154690594590E+04 0.88764E-03 -0.15768E-03 2443 0.259E-02 0.246E-01
RMM: 11 -0.154690699013E+04 -0.10442E-02 -0.14028E-03 2552 0.224E-02 0.279E-01
RMM: 12 -0.154690577599E+04 0.12141E-02 -0.76896E-04 2484 0.179E-02 0.141E-01
RMM: 13 -0.154690560221E+04 0.17378E-03 -0.32212E-04 2435 0.115E-02 0.816E-02
RMM: 14 -0.154690547225E+04 0.12996E-03 -0.13355E-04 2432 0.673E-03 0.667E-02
RMM: 15 -0.154690535214E+04 0.12011E-03 -0.61032E-05 2023 0.445E-03 0.381E-02
RMM: 16 -0.154690533693E+04 0.15206E-04 -0.23766E-05 1572 0.305E-03 0.228E-02
RMM: 17 -0.154690532643E+04 0.10505E-04 -0.11802E-05 1365 0.217E-03 0.211E-02
RMM: 18 -0.154690531969E+04 0.67369E-05 -0.61043E-06 1364 0.159E-03
116 T= 1570. E= -.14729095E+04 F= -.15469053E+04 E0= -.15469071E+04 EK= 0.58258E+02 SP= 0.16E+02 SK= 0.33E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154622845414E+04 0.67687E+00 -0.18790E+00 2420 0.974E-01 0.736E-01
RMM: 2 -0.154633736717E+04 -0.10891E+00 -0.47582E-01 2914 0.361E-01 0.153E+00
RMM: 3 -0.154657264487E+04 -0.23528E+00 -0.90018E-02 2624 0.163E-01 0.423E+00
RMM: 4 -0.154752451033E+04 -0.95187E+00 -0.86709E-02 2564 0.151E-01 0.860E+00
RMM: 5 -0.154637749026E+04 0.11470E+01 -0.57758E-02 2532 0.142E-01 0.209E+00
RMM: 6 -0.154629216731E+04 0.85323E-01 -0.19422E-02 2466 0.932E-02 0.725E-01
RMM: 7 -0.154629443666E+04 -0.22694E-02 -0.98149E-03 2567 0.556E-02 0.698E-01
RMM: 8 -0.154629673016E+04 -0.22935E-02 -0.77028E-03 2601 0.428E-02 0.819E-01
RMM: 9 -0.154628042572E+04 0.16304E-01 -0.37402E-03 2508 0.355E-02 0.323E-01
RMM: 10 -0.154628062730E+04 -0.20158E-03 -0.18572E-03 2471 0.262E-02 0.279E-01
RMM: 11 -0.154628335898E+04 -0.27317E-02 -0.17182E-03 2600 0.229E-02 0.303E-01
RMM: 12 -0.154627952475E+04 0.38342E-02 -0.94342E-04 2505 0.189E-02 0.156E-01
RMM: 13 -0.154627928065E+04 0.24410E-03 -0.32136E-04 2418 0.121E-02 0.869E-02
RMM: 14 -0.154627908392E+04 0.19673E-03 -0.16222E-04 2502 0.718E-03 0.711E-02
RMM: 15 -0.154627903089E+04 0.53038E-04 -0.61438E-05 2061 0.477E-03 0.339E-02
RMM: 16 -0.154627901588E+04 0.15002E-04 -0.30810E-05 1679 0.336E-03 0.260E-02
RMM: 17 -0.154627902353E+04 -0.76420E-05 -0.18950E-05 1413 0.255E-03
117 T= 1561. E= -.14729272E+04 F= -.15462790E+04 E0= -.15462780E+04 EK= 0.57896E+02 SP= 0.15E+02 SK= 0.21E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154521912868E+04 0.10599E+01 -0.18961E+00 2420 0.981E-01 0.781E-01
RMM: 2 -0.154529280406E+04 -0.73675E-01 -0.46661E-01 2901 0.366E-01 0.142E+00
RMM: 3 -0.154586695266E+04 -0.57415E+00 -0.93306E-02 2639 0.165E-01 0.643E+00
RMM: 4 -0.154559365904E+04 0.27329E+00 -0.55113E-02 2484 0.139E-01 0.357E+00
RMM: 5 -0.154532675298E+04 0.26691E+00 -0.26688E-02 2506 0.101E-01 0.182E+00
RMM: 6 -0.154529341798E+04 0.33335E-01 -0.16703E-02 2537 0.725E-02 0.936E-01
RMM: 7 -0.154527293347E+04 0.20485E-01 -0.63375E-03 2451 0.485E-02 0.552E-01
RMM: 8 -0.154527955438E+04 -0.66209E-02 -0.43046E-03 2531 0.368E-02 0.585E-01
RMM: 9 -0.154527458429E+04 0.49701E-02 -0.34229E-03 2604 0.294E-02 0.430E-01
RMM: 10 -0.154526956055E+04 0.50237E-02 -0.16808E-03 2508 0.246E-02 0.231E-01
RMM: 11 -0.154527070521E+04 -0.11447E-02 -0.14306E-03 2586 0.220E-02 0.237E-01
RMM: 12 -0.154526911596E+04 0.15893E-02 -0.79207E-04 2477 0.176E-02 0.138E-01
RMM: 13 -0.154526874069E+04 0.37527E-03 -0.24995E-04 2417 0.106E-02 0.876E-02
RMM: 14 -0.154526855505E+04 0.18564E-03 -0.93808E-05 2319 0.621E-03 0.448E-02
RMM: 15 -0.154526852972E+04 0.25337E-04 -0.42619E-05 1769 0.369E-03 0.275E-02
RMM: 16 -0.154526852557E+04 0.41444E-05 -0.18770E-05 1411 0.268E-03
118 T= 1539. E= -.14729246E+04 F= -.15452685E+04 E0= -.15452634E+04 EK= 0.57110E+02 SP= 0.15E+02 SK= 0.14E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154384335215E+04 0.14252E+01 -0.19885E+00 2420 0.101E+00 0.753E-01
RMM: 2 -0.154404585603E+04 -0.20250E+00 -0.48419E-01 2882 0.380E-01 0.275E+00
RMM: 3 -0.154401535477E+04 0.30501E-01 -0.83573E-02 2714 0.158E-01 0.314E+00
RMM: 4 -0.154446621910E+04 -0.45086E+00 -0.83484E-02 2590 0.142E-01 0.418E+00
RMM: 5 -0.154417842226E+04 0.28780E+00 -0.62005E-02 2584 0.127E-01 0.313E+00
RMM: 6 -0.154391142547E+04 0.26700E+00 -0.24936E-02 2477 0.947E-02 0.887E-01
RMM: 7 -0.154389844038E+04 0.12985E-01 -0.14517E-02 2615 0.614E-02 0.452E-01
RMM: 8 -0.154392392286E+04 -0.25482E-01 -0.93864E-03 2625 0.448E-02 0.920E-01
RMM: 9 -0.154389729878E+04 0.26624E-01 -0.46010E-03 2527 0.364E-02 0.440E-01
RMM: 10 -0.154389529817E+04 0.20006E-02 -0.26585E-03 2507 0.318E-02 0.263E-01
RMM: 11 -0.154389584907E+04 -0.55090E-03 -0.15653E-03 2500 0.241E-02 0.245E-01
RMM: 12 -0.154389428139E+04 0.15677E-02 -0.74681E-04 2451 0.178E-02 0.148E-01
RMM: 13 -0.154389391853E+04 0.36286E-03 -0.27826E-04 2414 0.115E-02 0.679E-02
RMM: 14 -0.154389391435E+04 0.41756E-05 -0.10270E-04 2388 0.626E-03 0.623E-02
RMM: 15 -0.154389386231E+04 0.52039E-04 -0.46194E-05 1803 0.409E-03 0.277E-02
RMM: 16 -0.154389385576E+04 0.65532E-05 -0.19886E-05 1475 0.277E-03
119 T= 1508. E= -.14728939E+04 F= -.15438939E+04 E0= -.15438836E+04 EK= 0.55947E+02 SP= 0.15E+02 SK= 0.11E-01
Information: wavefunction orthogonal band 1209 0.8820
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154251274980E+04 0.13811E+01 -0.20825E+00 2420 0.103E+00 0.685E-01
RMM: 2 -0.154268230958E+04 -0.16956E+00 -0.50404E-01 2894 0.388E-01 0.196E+00
RMM: 3 -0.154268474309E+04 -0.24335E-02 -0.86390E-02 2643 0.163E-01 0.243E+00
RMM: 4 -0.154308460965E+04 -0.39987E+00 -0.65952E-02 2629 0.126E-01 0.489E+00
RMM: 5 -0.154275191043E+04 0.33270E+00 -0.34205E-02 2527 0.102E-01 0.342E+00
RMM: 6 -0.154257646440E+04 0.17545E+00 -0.22306E-02 2531 0.913E-02 0.840E-01
RMM: 7 -0.154256891089E+04 0.75535E-02 -0.10991E-02 2589 0.572E-02 0.494E-01
RMM: 8 -0.154256771037E+04 0.12005E-02 -0.47318E-03 2513 0.390E-02 0.430E-01
RMM: 9 -0.154257368908E+04 -0.59787E-02 -0.43385E-03 2627 0.352E-02 0.477E-01
RMM: 10 -0.154257252629E+04 0.11628E-02 -0.36374E-03 2655 0.295E-02 0.509E-01
RMM: 11 -0.154256622685E+04 0.62994E-02 -0.21584E-03 2568 0.268E-02 0.247E-01
RMM: 12 -0.154256583567E+04 0.39118E-03 -0.80105E-04 2451 0.181E-02 0.169E-01
RMM: 13 -0.154256509367E+04 0.74200E-03 -0.31300E-04 2415 0.118E-02 0.834E-02
RMM: 14 -0.154256501517E+04 0.78492E-04 -0.12828E-04 2370 0.725E-03 0.564E-02
RMM: 15 -0.154256497586E+04 0.39313E-04 -0.58617E-05 2042 0.474E-03 0.349E-02
RMM: 16 -0.154256496912E+04 0.67433E-05 -0.31062E-05 1652 0.322E-03
120 T= 1478. E= -.14728480E+04 F= -.15425650E+04 E0= -.15425499E+04 EK= 0.54834E+02 SP= 0.15E+02 SK= 0.12E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154180644058E+04 0.75854E+00 -0.20232E+00 2420 0.101E+00 0.662E-01
RMM: 2 -0.154211674696E+04 -0.31031E+00 -0.53308E-01 2899 0.384E-01 0.326E+00
RMM: 3 -0.154191112062E+04 0.20563E+00 -0.84976E-02 2599 0.165E-01 0.191E+00
RMM: 4 -0.154264592784E+04 -0.73481E+00 -0.66176E-02 2631 0.127E-01 0.682E+00
RMM: 5 -0.154197092652E+04 0.67500E+00 -0.46990E-02 2540 0.122E-01 0.210E+00
RMM: 6 -0.154186372497E+04 0.10720E+00 -0.15007E-02 2449 0.826E-02 0.562E-01
RMM: 7 -0.154186934315E+04 -0.56182E-02 -0.73863E-03 2540 0.495E-02 0.647E-01
RMM: 8 -0.154188001013E+04 -0.10667E-01 -0.84979E-03 2666 0.433E-02 0.816E-01
RMM: 9 -0.154186178365E+04 0.18226E-01 -0.45026E-03 2552 0.375E-02 0.350E-01
RMM: 10 -0.154186125263E+04 0.53102E-03 -0.20407E-03 2454 0.290E-02 0.300E-01
RMM: 11 -0.154186085595E+04 0.39668E-03 -0.11484E-03 2445 0.223E-02 0.214E-01
RMM: 12 -0.154186006677E+04 0.78918E-03 -0.57472E-04 2428 0.159E-02 0.133E-01
RMM: 13 -0.154185992159E+04 0.14518E-03 -0.21465E-04 2402 0.972E-03 0.666E-02
RMM: 14 -0.154185981845E+04 0.10314E-03 -0.12745E-04 2473 0.588E-03 0.534E-02
RMM: 15 -0.154185971800E+04 0.10045E-03 -0.46392E-05 1852 0.416E-03 0.344E-02
RMM: 16 -0.154185970499E+04 0.13006E-04 -0.22306E-05 1499 0.294E-03 0.259E-02
RMM: 17 -0.154185969615E+04 0.88423E-05 -0.11747E-05 1367 0.209E-03
121 T= 1465. E= -.14728238E+04 F= -.15418597E+04 E0= -.15418396E+04 EK= 0.54341E+02 SP= 0.15E+02 SK= 0.16E-01
Information: wavefunction orthogonal band 1206 0.8658
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154200210842E+04 -0.14240E+00 -0.18872E+00 2420 0.971E-01 0.635E-01
RMM: 2 -0.154214626122E+04 -0.14415E+00 -0.50369E-01 2903 0.366E-01 0.164E+00
RMM: 3 -0.154219895708E+04 -0.52696E-01 -0.78262E-02 2658 0.154E-01 0.292E+00
RMM: 4 -0.154240335118E+04 -0.20439E+00 -0.50863E-02 2577 0.119E-01 0.490E+00
RMM: 5 -0.154235209669E+04 0.51254E-01 -0.52763E-02 2660 0.111E-01 0.322E+00
RMM: 6 -0.154206814668E+04 0.28395E+00 -0.22547E-02 2497 0.933E-02 0.771E-01
RMM: 7 -0.154206776876E+04 0.37792E-03 -0.11812E-02 2605 0.562E-02 0.699E-01
RMM: 8 -0.154206111416E+04 0.66546E-02 -0.49801E-03 2553 0.357E-02 0.655E-01
RMM: 9 -0.154205455375E+04 0.65604E-02 -0.29702E-03 2493 0.333E-02 0.351E-01
RMM: 10 -0.154205447419E+04 0.79561E-04 -0.18263E-03 2476 0.281E-02 0.279E-01
RMM: 11 -0.154205480718E+04 -0.33299E-03 -0.13559E-03 2492 0.232E-02 0.269E-01
RMM: 12 -0.154205343322E+04 0.13740E-02 -0.72468E-04 2449 0.182E-02 0.125E-01
RMM: 13 -0.154205324510E+04 0.18813E-03 -0.27862E-04 2412 0.114E-02 0.662E-02
RMM: 14 -0.154205325004E+04 -0.49432E-05 -0.11679E-04 2398 0.667E-03 0.627E-02
RMM: 15 -0.154205318535E+04 0.64687E-04 -0.61776E-05 2048 0.461E-03 0.369E-02
RMM: 16 -0.154205317294E+04 0.12412E-04 -0.31843E-05 1705 0.346E-03 0.219E-02
RMM: 17 -0.154205316888E+04 0.40652E-05 -0.14114E-05 1367 0.235E-03
122 T= 1475. E= -.14728464E+04 F= -.15420532E+04 E0= -.15420289E+04 EK= 0.54730E+02 SP= 0.14E+02 SK= 0.20E-01
Information: wavefunction orthogonal band 1208 0.8773
Information: wavefunction orthogonal band 1210 0.8871
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154281687313E+04 -0.76370E+00 -0.18114E+00 2420 0.967E-01 0.710E-01
RMM: 2 -0.154289105495E+04 -0.74182E-01 -0.44339E-01 2884 0.353E-01 0.141E+00
RMM: 3 -0.154330711652E+04 -0.41606E+00 -0.86674E-02 2671 0.158E-01 0.542E+00
RMM: 4 -0.154362900320E+04 -0.32189E+00 -0.76285E-02 2595 0.137E-01 0.503E+00
RMM: 5 -0.154294755780E+04 0.68145E+00 -0.37323E-02 2515 0.116E-01 0.202E+00
RMM: 6 -0.154288287799E+04 0.64680E-01 -0.21318E-02 2531 0.821E-02 0.112E+00
RMM: 7 -0.154287426975E+04 0.86082E-02 -0.11205E-02 2614 0.553E-02 0.543E-01
RMM: 8 -0.154289027020E+04 -0.16000E-01 -0.84172E-03 2603 0.448E-02 0.990E-01
RMM: 9 -0.154286506580E+04 0.25204E-01 -0.40800E-03 2507 0.370E-02 0.382E-01
RMM: 10 -0.154286413856E+04 0.92724E-03 -0.18509E-03 2448 0.281E-02 0.282E-01
RMM: 11 -0.154286493994E+04 -0.80138E-03 -0.17923E-03 2574 0.249E-02 0.276E-01
RMM: 12 -0.154286369347E+04 0.12465E-02 -0.10669E-03 2501 0.203E-02 0.145E-01
RMM: 13 -0.154286324500E+04 0.44847E-03 -0.36106E-04 2417 0.129E-02 0.105E-01
RMM: 14 -0.154286310763E+04 0.13738E-03 -0.12971E-04 2358 0.729E-03 0.538E-02
RMM: 15 -0.154286308925E+04 0.18379E-04 -0.60276E-05 2037 0.450E-03 0.368E-02
RMM: 16 -0.154286307296E+04 0.16284E-04 -0.34500E-05 1735 0.351E-03 0.280E-02
RMM: 17 -0.154286307107E+04 0.18925E-05 -0.20639E-05 1416 0.281E-03
123 T= 1502. E= -.14728917E+04 F= -.15428631E+04 E0= -.15428382E+04 EK= 0.55739E+02 SP= 0.14E+02 SK= 0.22E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154366430185E+04 -0.80123E+00 -0.18124E+00 2420 0.975E-01 0.766E-01
RMM: 2 -0.154370516756E+04 -0.40866E-01 -0.42235E-01 2888 0.354E-01 0.521E-01
RMM: 3 -0.154474203130E+04 -0.10369E+01 -0.12281E-01 2539 0.193E-01 0.743E+00
RMM: 4 -0.154394650381E+04 0.79553E+00 -0.61743E-02 2459 0.148E-01 0.389E+00
RMM: 5 -0.154377108020E+04 0.17542E+00 -0.28143E-02 2579 0.101E-01 0.167E+00
RMM: 6 -0.154374085359E+04 0.30227E-01 -0.14712E-02 2575 0.677E-02 0.986E-01
RMM: 7 -0.154371590610E+04 0.24947E-01 -0.71485E-03 2531 0.457E-02 0.577E-01
RMM: 8 -0.154373359708E+04 -0.17691E-01 -0.69432E-03 2644 0.408E-02 0.861E-01
RMM: 9 -0.154371023393E+04 0.23363E-01 -0.35791E-03 2528 0.329E-02 0.375E-01
RMM: 10 -0.154371010550E+04 0.12843E-03 -0.19542E-03 2511 0.270E-02 0.305E-01
RMM: 11 -0.154371046487E+04 -0.35937E-03 -0.16370E-03 2559 0.240E-02 0.231E-01
RMM: 12 -0.154370936149E+04 0.11034E-02 -0.10063E-03 2511 0.194E-02 0.172E-01
RMM: 13 -0.154370871576E+04 0.64574E-03 -0.33124E-04 2416 0.125E-02 0.754E-02
RMM: 14 -0.154370865240E+04 0.63356E-04 -0.11521E-04 2349 0.696E-03 0.567E-02
RMM: 15 -0.154370862987E+04 0.22529E-04 -0.45531E-05 1876 0.425E-03 0.340E-02
RMM: 16 -0.154370861686E+04 0.13009E-04 -0.23588E-05 1536 0.283E-03 0.218E-02
RMM: 17 -0.154370861468E+04 0.21881E-05 -0.99400E-06 1367 0.198E-03
124 T= 1531. E= -.14729265E+04 F= -.15437086E+04 E0= -.15436855E+04 EK= 0.56796E+02 SP= 0.14E+02 SK= 0.19E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154403106157E+04 -0.32244E+00 -0.18489E+00 2420 0.982E-01 0.784E-01
RMM: 2 -0.154413133978E+04 -0.10028E+00 -0.41927E-01 2871 0.362E-01 0.161E+00
RMM: 3 -0.154440756754E+04 -0.27623E+00 -0.88157E-02 2598 0.164E-01 0.424E+00
RMM: 4 -0.154544058005E+04 -0.10330E+01 -0.97968E-02 2569 0.159E-01 0.894E+00
RMM: 5 -0.154422321029E+04 0.12174E+01 -0.72276E-02 2569 0.153E-01 0.222E+00
RMM: 6 -0.154408749476E+04 0.13572E+00 -0.23177E-02 2464 0.102E-01 0.828E-01
RMM: 7 -0.154410169358E+04 -0.14199E-01 -0.12504E-02 2580 0.597E-02 0.882E-01
RMM: 8 -0.154408789105E+04 0.13803E-01 -0.83662E-03 2554 0.464E-02 0.820E-01
RMM: 9 -0.154407678030E+04 0.11111E-01 -0.31826E-03 2458 0.359E-02 0.355E-01
RMM: 10 -0.154407673099E+04 0.49314E-04 -0.17565E-03 2452 0.266E-02 0.272E-01
RMM: 11 -0.154407740856E+04 -0.67758E-03 -0.15090E-03 2549 0.223E-02 0.253E-01
RMM: 12 -0.154407590571E+04 0.15029E-02 -0.90371E-04 2505 0.180E-02 0.155E-01
RMM: 13 -0.154407536154E+04 0.54416E-03 -0.34384E-04 2416 0.125E-02 0.913E-02
RMM: 14 -0.154407522049E+04 0.14105E-03 -0.12858E-04 2376 0.726E-03 0.540E-02
RMM: 15 -0.154407519074E+04 0.29754E-04 -0.57822E-05 1972 0.455E-03 0.301E-02
RMM: 16 -0.154407518406E+04 0.66797E-05 -0.23486E-05 1548 0.303E-03
125 T= 1547. E= -.14729281E+04 F= -.15440752E+04 E0= -.15440520E+04 EK= 0.57381E+02 SP= 0.14E+02 SK= 0.14E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154385246458E+04 0.22273E+00 -0.19836E+00 2420 0.100E+00 0.770E-01
RMM: 2 -0.154439371276E+04 -0.54125E+00 -0.48211E-01 2857 0.381E-01 0.558E+00
RMM: 3 -0.154395139521E+04 0.44232E+00 -0.91470E-02 2580 0.173E-01 0.212E+00
RMM: 4 -0.154487015188E+04 -0.91876E+00 -0.10095E-01 2573 0.161E-01 0.633E+00
RMM: 5 -0.154400490896E+04 0.86524E+00 -0.66626E-02 2546 0.142E-01 0.182E+00
RMM: 6 -0.154390908653E+04 0.95822E-01 -0.18013E-02 2458 0.861E-02 0.749E-01
RMM: 7 -0.154391016074E+04 -0.10742E-02 -0.80740E-03 2531 0.522E-02 0.657E-01
RMM: 8 -0.154392442879E+04 -0.14268E-01 -0.85986E-03 2664 0.415E-02 0.870E-01
RMM: 9 -0.154390280845E+04 0.21620E-01 -0.40008E-03 2541 0.355E-02 0.354E-01
RMM: 10 -0.154390340667E+04 -0.59821E-03 -0.20098E-03 2479 0.286E-02 0.319E-01
RMM: 11 -0.154390267549E+04 0.73118E-03 -0.12098E-03 2452 0.221E-02 0.220E-01
RMM: 12 -0.154390178267E+04 0.89282E-03 -0.66504E-04 2455 0.161E-02 0.153E-01
RMM: 13 -0.154390125665E+04 0.52601E-03 -0.23214E-04 2415 0.104E-02 0.958E-02
RMM: 14 -0.154390105152E+04 0.20513E-03 -0.12119E-04 2450 0.594E-03 0.448E-02
RMM: 15 -0.154390104295E+04 0.85767E-05 -0.37207E-05 1765 0.385E-03
126 T= 1548. E= -.14729034E+04 F= -.15439010E+04 E0= -.15438760E+04 EK= 0.57410E+02 SP= 0.14E+02 SK= 0.83E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154349849572E+04 0.40256E+00 -0.20682E+00 2420 0.100E+00 0.699E-01
RMM: 2 -0.154356122513E+04 -0.62729E-01 -0.51645E-01 2911 0.381E-01 0.938E-01
RMM: 3 -0.154401277536E+04 -0.45155E+00 -0.10944E-01 2593 0.183E-01 0.555E+00
RMM: 4 -0.154405994495E+04 -0.47170E-01 -0.76500E-02 2553 0.142E-01 0.445E+00
RMM: 5 -0.154385837592E+04 0.20157E+00 -0.38837E-02 2523 0.116E-01 0.344E+00
RMM: 6 -0.154356832788E+04 0.29005E+00 -0.25024E-02 2522 0.925E-02 0.100E+00
RMM: 7 -0.154355658449E+04 0.11743E-01 -0.12465E-02 2581 0.615E-02 0.476E-01
RMM: 8 -0.154357198880E+04 -0.15404E-01 -0.61407E-03 2534 0.425E-02 0.823E-01
RMM: 9 -0.154356090375E+04 0.11085E-01 -0.40848E-03 2541 0.338E-02 0.494E-01
RMM: 10 -0.154355456560E+04 0.63381E-02 -0.17190E-03 2450 0.261E-02 0.267E-01
RMM: 11 -0.154355469484E+04 -0.12923E-03 -0.13311E-03 2493 0.226E-02 0.211E-01
RMM: 12 -0.154355394971E+04 0.74512E-03 -0.79686E-04 2469 0.186E-02 0.194E-01
RMM: 13 -0.154355346580E+04 0.48392E-03 -0.35029E-04 2419 0.128E-02 0.839E-02
RMM: 14 -0.154355339089E+04 0.74907E-04 -0.12632E-04 2380 0.713E-03 0.518E-02
RMM: 15 -0.154355336171E+04 0.29179E-04 -0.57576E-05 2029 0.459E-03 0.432E-02
RMM: 16 -0.154355334914E+04 0.12567E-04 -0.25461E-05 1588 0.305E-03 0.289E-02
RMM: 17 -0.154355334513E+04 0.40136E-05 -0.10940E-05 1367 0.213E-03
127 T= 1542. E= -.14728773E+04 F= -.15435533E+04 E0= -.15435261E+04 EK= 0.57221E+02 SP= 0.13E+02 SK= 0.44E-02
Information: wavefunction orthogonal band 1204 0.8871
Information: wavefunction orthogonal band 1210 0.8597
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154333300194E+04 0.22035E+00 -0.18653E+00 2420 0.952E-01 0.656E-01
RMM: 2 -0.154380359639E+04 -0.47059E+00 -0.47645E-01 2900 0.368E-01 0.534E+00
RMM: 3 -0.154340930255E+04 0.39429E+00 -0.80131E-02 2589 0.164E-01 0.159E+00
RMM: 4 -0.154399106192E+04 -0.58176E+00 -0.83351E-02 2688 0.139E-01 0.461E+00
RMM: 5 -0.154351006715E+04 0.48099E+00 -0.40745E-02 2509 0.108E-01 0.192E+00
RMM: 6 -0.154339071213E+04 0.11936E+00 -0.16669E-02 2486 0.750E-02 0.716E-01
RMM: 7 -0.154339368039E+04 -0.29683E-02 -0.10368E-02 2681 0.493E-02 0.598E-01
RMM: 8 -0.154339394319E+04 -0.26280E-03 -0.49949E-03 2533 0.363E-02 0.762E-01
RMM: 9 -0.154338440724E+04 0.95359E-02 -0.29070E-03 2502 0.334E-02 0.358E-01
RMM: 10 -0.154338309307E+04 0.13142E-02 -0.15043E-03 2450 0.262E-02 0.224E-01
RMM: 11 -0.154338332773E+04 -0.23466E-03 -0.11193E-03 2478 0.214E-02 0.211E-01
RMM: 12 -0.154338260691E+04 0.72082E-03 -0.50559E-04 2427 0.157E-02 0.111E-01
RMM: 13 -0.154338251563E+04 0.91282E-04 -0.18018E-04 2367 0.921E-03 0.724E-02
RMM: 14 -0.154338247183E+04 0.43793E-04 -0.74433E-05 2202 0.515E-03 0.491E-02
RMM: 15 -0.154338244922E+04 0.22614E-04 -0.30396E-05 1662 0.341E-03 0.294E-02
RMM: 16 -0.154338244565E+04 0.35662E-05 -0.16876E-05 1392 0.259E-03
128 T= 1540. E= -.14728773E+04 F= -.15433824E+04 E0= -.15433539E+04 EK= 0.57143E+02 SP= 0.13E+02 SK= 0.19E-02
Information: wavefunction orthogonal band 1207 0.8876
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154332872903E+04 0.53720E-01 -0.17210E+00 2420 0.922E-01 0.650E-01
RMM: 2 -0.154358781411E+04 -0.25909E+00 -0.41557E-01 2897 0.353E-01 0.357E+00
RMM: 3 -0.154342577733E+04 0.16204E+00 -0.69578E-02 2677 0.148E-01 0.222E+00
RMM: 4 -0.154377755588E+04 -0.35178E+00 -0.66791E-02 2588 0.131E-01 0.371E+00
RMM: 5 -0.154360867726E+04 0.16888E+00 -0.46985E-02 2578 0.112E-01 0.292E+00
RMM: 6 -0.154337963488E+04 0.22904E+00 -0.19339E-02 2472 0.839E-02 0.705E-01
RMM: 7 -0.154337734732E+04 0.22876E-02 -0.90544E-03 2597 0.520E-02 0.524E-01
RMM: 8 -0.154338815735E+04 -0.10810E-01 -0.54005E-03 2617 0.345E-02 0.757E-01
RMM: 9 -0.154337499685E+04 0.13160E-01 -0.32257E-03 2528 0.323E-02 0.421E-01
RMM: 10 -0.154337271282E+04 0.22840E-02 -0.19180E-03 2517 0.263E-02 0.253E-01
RMM: 11 -0.154337210731E+04 0.60551E-03 -0.11753E-03 2493 0.212E-02 0.217E-01
RMM: 12 -0.154337141402E+04 0.69330E-03 -0.54534E-04 2439 0.157E-02 0.128E-01
RMM: 13 -0.154337117357E+04 0.24045E-03 -0.20388E-04 2407 0.988E-03 0.678E-02
RMM: 14 -0.154337116427E+04 0.92972E-05 -0.10370E-04 2375 0.589E-03 0.481E-02
RMM: 15 -0.154337112272E+04 0.41548E-04 -0.34483E-05 1724 0.371E-03 0.331E-02
RMM: 16 -0.154337110588E+04 0.16847E-04 -0.14818E-05 1379 0.251E-03 0.224E-02
RMM: 17 -0.154337110451E+04 0.13673E-05 -0.91152E-06 1367 0.190E-03
129 T= 1541. E= -.14728948E+04 F= -.15433711E+04 E0= -.15433412E+04 EK= 0.57169E+02 SP= 0.13E+02 SK= 0.43E-03
Information: wavefunction orthogonal band 1209 0.8985
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154323770443E+04 0.13340E+00 -0.17691E+00 2420 0.941E-01 0.680E-01
RMM: 2 -0.154333408237E+04 -0.96378E-01 -0.40119E-01 2867 0.356E-01 0.155E+00
RMM: 3 -0.154357457985E+04 -0.24050E+00 -0.81432E-02 2693 0.153E-01 0.438E+00
RMM: 4 -0.154430890391E+04 -0.73432E+00 -0.72596E-02 2584 0.137E-01 0.683E+00
RMM: 5 -0.154335259401E+04 0.95631E+00 -0.49970E-02 2545 0.131E-01 0.215E+00
RMM: 6 -0.154329975118E+04 0.52843E-01 -0.18690E-02 2481 0.865E-02 0.965E-01
RMM: 7 -0.154328341282E+04 0.16338E-01 -0.75556E-03 2506 0.524E-02 0.484E-01
RMM: 8 -0.154329185218E+04 -0.84394E-02 -0.50179E-03 2526 0.396E-02 0.731E-01
RMM: 9 -0.154328600608E+04 0.58461E-02 -0.36205E-03 2558 0.320E-02 0.455E-01
RMM: 10 -0.154328176717E+04 0.42389E-02 -0.17766E-03 2478 0.256E-02 0.295E-01
RMM: 11 -0.154328229262E+04 -0.52546E-03 -0.11597E-03 2475 0.209E-02 0.230E-01
RMM: 12 -0.154328127366E+04 0.10190E-02 -0.76633E-04 2495 0.168E-02 0.170E-01
RMM: 13 -0.154328030500E+04 0.96866E-03 -0.32343E-04 2424 0.118E-02 0.116E-01
RMM: 14 -0.154328011068E+04 0.19432E-03 -0.13603E-04 2395 0.740E-03 0.628E-02
RMM: 15 -0.154328002662E+04 0.84058E-04 -0.64984E-05 2037 0.443E-03 0.393E-02
RMM: 16 -0.154328000719E+04 0.19430E-04 -0.23931E-05 1560 0.296E-03 0.249E-02
RMM: 17 -0.154328000353E+04 0.36651E-05 -0.13243E-05 1369 0.220E-03
130 T= 1539. E= -.14729016E+04 F= -.15432800E+04 E0= -.15432478E+04 EK= 0.57087E+02 SP= 0.13E+02 SK= 0.17E-05
Information: wavefunction orthogonal band 1210 0.8986
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154296665086E+04 0.31336E+00 -0.18437E+00 2420 0.963E-01 0.696E-01
RMM: 2 -0.154303537795E+04 -0.68727E-01 -0.40188E-01 2853 0.367E-01 0.160E+00
RMM: 3 -0.154340280790E+04 -0.36743E+00 -0.86911E-02 2641 0.162E-01 0.527E+00
RMM: 4 -0.154353105405E+04 -0.12825E+00 -0.71763E-02 2548 0.140E-01 0.532E+00
RMM: 5 -0.154345252225E+04 0.78532E-01 -0.59977E-02 2618 0.135E-01 0.345E+00
RMM: 6 -0.154304199424E+04 0.41053E+00 -0.22929E-02 2483 0.910E-02 0.996E-01
RMM: 7 -0.154303066637E+04 0.11328E-01 -0.16656E-02 2646 0.625E-02 0.816E-01
RMM: 8 -0.154302138199E+04 0.92844E-02 -0.76246E-03 2530 0.460E-02 0.700E-01
RMM: 9 -0.154301173629E+04 0.96457E-02 -0.31311E-03 2444 0.361E-02 0.409E-01
RMM: 10 -0.154301056909E+04 0.11672E-02 -0.14994E-03 2433 0.256E-02 0.216E-01
RMM: 11 -0.154301205073E+04 -0.14816E-02 -0.13661E-03 2536 0.210E-02 0.304E-01
RMM: 12 -0.154301020579E+04 0.18449E-02 -0.95102E-04 2521 0.191E-02 0.171E-01
RMM: 13 -0.154300966529E+04 0.54050E-03 -0.37549E-04 2418 0.134E-02 0.898E-02
RMM: 14 -0.154300959074E+04 0.74553E-04 -0.13195E-04 2331 0.764E-03 0.546E-02
RMM: 15 -0.154300954251E+04 0.48227E-04 -0.54574E-05 1991 0.452E-03 0.332E-02
RMM: 16 -0.154300953208E+04 0.10429E-04 -0.26331E-05 1591 0.307E-03 0.216E-02
RMM: 17 -0.154300953144E+04 0.64471E-06 -0.12890E-05 1368 0.220E-03
131 T= 1532. E= -.14728794E+04 F= -.15430095E+04 E0= -.15429755E+04 EK= 0.56818E+02 SP= 0.13E+02 SK= 0.43E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154277413859E+04 0.23539E+00 -0.18933E+00 2420 0.979E-01 0.681E-01
RMM: 2 -0.154302146291E+04 -0.24732E+00 -0.40601E-01 2827 0.372E-01 0.328E+00
RMM: 3 -0.154287444176E+04 0.14702E+00 -0.80667E-02 2813 0.153E-01 0.228E+00
RMM: 4 -0.154319238946E+04 -0.31795E+00 -0.72469E-02 2625 0.132E-01 0.364E+00
RMM: 5 -0.154316077765E+04 0.31612E-01 -0.51042E-02 2604 0.113E-01 0.320E+00
RMM: 6 -0.154283382146E+04 0.32696E+00 -0.26029E-02 2519 0.923E-02 0.924E-01
RMM: 7 -0.154283043484E+04 0.33866E-02 -0.12768E-02 2648 0.579E-02 0.745E-01
RMM: 8 -0.154282697745E+04 0.34574E-02 -0.51892E-03 2565 0.366E-02 0.681E-01
RMM: 9 -0.154281876127E+04 0.82162E-02 -0.37187E-03 2558 0.339E-02 0.369E-01
RMM: 10 -0.154281781111E+04 0.95016E-03 -0.20263E-03 2482 0.284E-02 0.289E-01
RMM: 11 -0.154281801043E+04 -0.19932E-03 -0.15188E-03 2530 0.236E-02 0.259E-01
RMM: 12 -0.154281667164E+04 0.13388E-02 -0.78321E-04 2464 0.186E-02 0.144E-01
RMM: 13 -0.154281637865E+04 0.29298E-03 -0.31712E-04 2415 0.123E-02 0.800E-02
RMM: 14 -0.154281633416E+04 0.44494E-04 -0.11773E-04 2351 0.713E-03 0.614E-02
RMM: 15 -0.154281631493E+04 0.19234E-04 -0.56552E-05 2011 0.468E-03 0.397E-02
RMM: 16 -0.154281629494E+04 0.19987E-04 -0.27195E-05 1603 0.323E-03 0.247E-02
RMM: 17 -0.154281629084E+04 0.40947E-05 -0.13024E-05 1367 0.224E-03
132 T= 1526. E= -.14728525E+04 F= -.15428163E+04 E0= -.15427829E+04 EK= 0.56602E+02 SP= 0.13E+02 SK= 0.13E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154302356575E+04 -0.20727E+00 -0.18153E+00 2420 0.954E-01 0.683E-01
RMM: 2 -0.154327391653E+04 -0.25035E+00 -0.42807E-01 2861 0.363E-01 0.290E+00
RMM: 3 -0.154315089485E+04 0.12302E+00 -0.78486E-02 2701 0.153E-01 0.269E+00
RMM: 4 -0.154356951923E+04 -0.41862E+00 -0.61480E-02 2631 0.126E-01 0.501E+00
RMM: 5 -0.154335900077E+04 0.21052E+00 -0.71820E-02 2733 0.127E-01 0.293E+00
RMM: 6 -0.154308557782E+04 0.27342E+00 -0.28537E-02 2517 0.995E-02 0.840E-01
RMM: 7 -0.154307826361E+04 0.73142E-02 -0.14161E-02 2626 0.597E-02 0.648E-01
RMM: 8 -0.154308178150E+04 -0.35179E-02 -0.83372E-03 2705 0.389E-02 0.754E-01
RMM: 9 -0.154307033064E+04 0.11451E-01 -0.44170E-03 2558 0.358E-02 0.488E-01
RMM: 10 -0.154306898078E+04 0.13499E-02 -0.28162E-03 2560 0.311E-02 0.334E-01
RMM: 11 -0.154306964806E+04 -0.66728E-03 -0.17115E-03 2535 0.238E-02 0.309E-01
RMM: 12 -0.154306712542E+04 0.25226E-02 -0.95919E-04 2494 0.191E-02 0.171E-01
RMM: 13 -0.154306661701E+04 0.50841E-03 -0.45514E-04 2433 0.142E-02 0.105E-01
RMM: 14 -0.154306639852E+04 0.21849E-03 -0.17847E-04 2446 0.863E-03 0.761E-02
RMM: 15 -0.154306634782E+04 0.50706E-04 -0.70548E-05 2190 0.557E-03 0.406E-02
RMM: 16 -0.154306632439E+04 0.23428E-04 -0.33876E-05 1684 0.342E-03 0.289E-02
RMM: 17 -0.154306631508E+04 0.93102E-05 -0.15548E-05 1370 0.251E-03
133 T= 1530. E= -.14728568E+04 F= -.15430663E+04 E0= -.15430353E+04 EK= 0.56774E+02 SP= 0.13E+02 SK= 0.27E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154370184717E+04 -0.63552E+00 -0.16814E+00 2420 0.913E-01 0.669E-01
RMM: 2 -0.154408615843E+04 -0.38431E+00 -0.43553E-01 2884 0.352E-01 0.361E+00
RMM: 3 -0.154380167594E+04 0.28448E+00 -0.76438E-02 2629 0.155E-01 0.224E+00
RMM: 4 -0.154431989981E+04 -0.51822E+00 -0.62586E-02 2675 0.122E-01 0.553E+00
RMM: 5 -0.154400756061E+04 0.31234E+00 -0.72072E-02 2721 0.129E-01 0.312E+00
RMM: 6 -0.154377213644E+04 0.23542E+00 -0.26160E-02 2508 0.986E-02 0.789E-01
RMM: 7 -0.154375412411E+04 0.18012E-01 -0.13376E-02 2619 0.574E-02 0.575E-01
RMM: 8 -0.154375657527E+04 -0.24512E-02 -0.79246E-03 2659 0.384E-02 0.705E-01
RMM: 9 -0.154374812945E+04 0.84458E-02 -0.50344E-03 2611 0.365E-02 0.464E-01
RMM: 10 -0.154374722824E+04 0.90121E-03 -0.23827E-03 2494 0.290E-02 0.331E-01
RMM: 11 -0.154374837866E+04 -0.11504E-02 -0.15658E-03 2547 0.223E-02 0.311E-01
RMM: 12 -0.154374587614E+04 0.25025E-02 -0.96931E-04 2520 0.184E-02 0.183E-01
RMM: 13 -0.154374493825E+04 0.93788E-03 -0.42687E-04 2430 0.138E-02 0.971E-02
RMM: 14 -0.154374476396E+04 0.17429E-03 -0.16716E-04 2417 0.865E-03 0.778E-02
RMM: 15 -0.154374469330E+04 0.70657E-04 -0.73430E-05 2192 0.544E-03 0.435E-02
RMM: 16 -0.154374466957E+04 0.23728E-04 -0.36010E-05 1708 0.357E-03 0.303E-02
RMM: 17 -0.154374466419E+04 0.53863E-05 -0.17875E-05 1399 0.260E-03
134 T= 1545. E= -.14728878E+04 F= -.15437447E+04 E0= -.15437167E+04 EK= 0.57319E+02 SP= 0.14E+02 SK= 0.53E-02
Information: wavefunction orthogonal band 1208 0.8803
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154442344989E+04 -0.67878E+00 -0.17082E+00 2420 0.924E-01 0.701E-01
RMM: 2 -0.154472376092E+04 -0.30031E+00 -0.41623E-01 2876 0.353E-01 0.317E+00
RMM: 3 -0.154450497404E+04 0.21879E+00 -0.78735E-02 2623 0.156E-01 0.149E+00
RMM: 4 -0.154530885779E+04 -0.80388E+00 -0.74598E-02 2641 0.130E-01 0.699E+00
RMM: 5 -0.154462379527E+04 0.68506E+00 -0.40010E-02 2524 0.114E-01 0.272E+00
RMM: 6 -0.154447121910E+04 0.15258E+00 -0.17821E-02 2499 0.887E-02 0.543E-01
RMM: 7 -0.154447250207E+04 -0.12830E-02 -0.13767E-02 2690 0.524E-02 0.587E-01
RMM: 8 -0.154449085971E+04 -0.18358E-01 -0.81840E-03 2601 0.450E-02 0.805E-01
RMM: 9 -0.154446909337E+04 0.21766E-01 -0.44969E-03 2541 0.354E-02 0.401E-01
RMM: 10 -0.154446676990E+04 0.23235E-02 -0.17866E-03 2456 0.272E-02 0.286E-01
RMM: 11 -0.154446694937E+04 -0.17946E-03 -0.12263E-03 2538 0.206E-02 0.265E-01
RMM: 12 -0.154446666828E+04 0.28108E-03 -0.95827E-04 2590 0.166E-02 0.155E-01
RMM: 13 -0.154446536949E+04 0.12988E-02 -0.32724E-04 2433 0.116E-02 0.782E-02
RMM: 14 -0.154446528844E+04 0.81048E-04 -0.12776E-04 2352 0.732E-03 0.682E-02
RMM: 15 -0.154446521362E+04 0.74821E-04 -0.58708E-05 1995 0.464E-03 0.364E-02
RMM: 16 -0.154446519927E+04 0.14357E-04 -0.24930E-05 1557 0.308E-03 0.254E-02
RMM: 17 -0.154446519645E+04 0.28177E-05 -0.12712E-05 1368 0.217E-03
135 T= 1560. E= -.14729087E+04 F= -.15444652E+04 E0= -.15444412E+04 EK= 0.57872E+02 SP= 0.14E+02 SK= 0.10E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154490272423E+04 -0.43752E+00 -0.18177E+00 2420 0.950E-01 0.727E-01
RMM: 2 -0.154518680219E+04 -0.28408E+00 -0.44226E-01 2878 0.363E-01 0.331E+00
RMM: 3 -0.154503902488E+04 0.14778E+00 -0.81661E-02 2618 0.160E-01 0.265E+00
RMM: 4 -0.154563786379E+04 -0.59884E+00 -0.67633E-02 2575 0.135E-01 0.676E+00
RMM: 5 -0.154519942754E+04 0.43844E+00 -0.78920E-02 2723 0.135E-01 0.229E+00
RMM: 6 -0.154496236320E+04 0.23706E+00 -0.25032E-02 2463 0.986E-02 0.902E-01
RMM: 7 -0.154495577156E+04 0.65916E-02 -0.13227E-02 2619 0.591E-02 0.687E-01
RMM: 8 -0.154497134558E+04 -0.15574E-01 -0.89280E-03 2675 0.427E-02 0.881E-01
RMM: 9 -0.154494936995E+04 0.21976E-01 -0.47004E-03 2530 0.392E-02 0.425E-01
RMM: 10 -0.154494711113E+04 0.22588E-02 -0.21114E-03 2455 0.298E-02 0.252E-01
RMM: 11 -0.154494688695E+04 0.22418E-03 -0.13918E-03 2500 0.229E-02 0.232E-01
RMM: 12 -0.154494626257E+04 0.62438E-03 -0.67447E-04 2437 0.176E-02 0.147E-01
RMM: 13 -0.154494607701E+04 0.18556E-03 -0.27551E-04 2417 0.116E-02 0.723E-02
RMM: 14 -0.154494603662E+04 0.40390E-04 -0.11270E-04 2413 0.650E-03 0.590E-02
RMM: 15 -0.154494599789E+04 0.38735E-04 -0.48549E-05 1867 0.425E-03 0.330E-02
RMM: 16 -0.154494598955E+04 0.83383E-05 -0.25273E-05 1552 0.315E-03
136 T= 1568. E= -.14729042E+04 F= -.15449460E+04 E0= -.15449268E+04 EK= 0.58152E+02 SP= 0.14E+02 SK= 0.19E-01
Information: wavefunction orthogonal band 1209 0.8972
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154506250303E+04 -0.11651E+00 -0.17144E+00 2420 0.915E-01 0.724E-01
RMM: 2 -0.154517652621E+04 -0.11402E+00 -0.42510E-01 2883 0.351E-01 0.190E+00
RMM: 3 -0.154533985244E+04 -0.16333E+00 -0.77789E-02 2664 0.152E-01 0.406E+00
RMM: 4 -0.154589334282E+04 -0.55349E+00 -0.80337E-02 2554 0.147E-01 0.676E+00
RMM: 5 -0.154526997775E+04 0.62337E+00 -0.64125E-02 2616 0.136E-01 0.182E+00
RMM: 6 -0.154513264194E+04 0.13734E+00 -0.20660E-02 2454 0.895E-02 0.103E+00
RMM: 7 -0.154511624869E+04 0.16393E-01 -0.11244E-02 2575 0.570E-02 0.703E-01
RMM: 8 -0.154512814672E+04 -0.11898E-01 -0.78270E-03 2632 0.426E-02 0.826E-01
RMM: 9 -0.154510963728E+04 0.18509E-01 -0.43169E-03 2548 0.363E-02 0.435E-01
RMM: 10 -0.154510711909E+04 0.25182E-02 -0.18045E-03 2455 0.276E-02 0.249E-01
RMM: 11 -0.154510700654E+04 0.11256E-03 -0.13691E-03 2547 0.214E-02 0.199E-01
RMM: 12 -0.154510655227E+04 0.45426E-03 -0.73460E-04 2465 0.175E-02 0.151E-01
RMM: 13 -0.154510629316E+04 0.25911E-03 -0.29269E-04 2419 0.121E-02 0.725E-02
RMM: 14 -0.154510624144E+04 0.51717E-04 -0.12478E-04 2427 0.659E-03 0.597E-02
RMM: 15 -0.154510619632E+04 0.45121E-04 -0.43444E-05 1830 0.422E-03 0.321E-02
RMM: 16 -0.154510618420E+04 0.12117E-04 -0.23096E-05 1523 0.305E-03 0.232E-02
RMM: 17 -0.154510618035E+04 0.38540E-05 -0.11332E-05 1366 0.215E-03
137 T= 1564. E= -.14729236E+04 F= -.15451062E+04 E0= -.15450890E+04 EK= 0.58024E+02 SP= 0.14E+02 SK= 0.30E-01
Information: wavefunction orthogonal band 1210 0.8939
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154460091803E+04 0.50527E+00 -0.16755E+00 2420 0.896E-01 0.689E-01
RMM: 2 -0.154464907050E+04 -0.48152E-01 -0.42623E-01 2903 0.348E-01 0.735E-01
RMM: 3 -0.154558368898E+04 -0.93462E+00 -0.10996E-01 2589 0.177E-01 0.741E+00
RMM: 4 -0.154504057432E+04 0.54311E+00 -0.61561E-02 2498 0.145E-01 0.535E+00
RMM: 5 -0.154474170932E+04 0.29887E+00 -0.34837E-02 2522 0.116E-01 0.159E+00
RMM: 6 -0.154467618137E+04 0.65528E-01 -0.16954E-02 2558 0.755E-02 0.116E+00
RMM: 7 -0.154465256915E+04 0.23612E-01 -0.82273E-03 2482 0.544E-02 0.533E-01
RMM: 8 -0.154465577771E+04 -0.32086E-02 -0.40347E-03 2480 0.376E-02 0.503E-01
RMM: 9 -0.154465509589E+04 0.68182E-03 -0.31885E-03 2588 0.282E-02 0.545E-01
RMM: 10 -0.154464779282E+04 0.73031E-02 -0.15208E-03 2474 0.240E-02 0.236E-01
RMM: 11 -0.154464814458E+04 -0.35176E-03 -0.14144E-03 2617 0.205E-02 0.230E-01
RMM: 12 -0.154464774195E+04 0.40263E-03 -0.75577E-04 2505 0.170E-02 0.203E-01
RMM: 13 -0.154464704799E+04 0.69396E-03 -0.30969E-04 2421 0.117E-02 0.911E-02
RMM: 14 -0.154464688618E+04 0.16182E-03 -0.11253E-04 2340 0.705E-03 0.479E-02
RMM: 15 -0.154464687247E+04 0.13706E-04 -0.48078E-05 1842 0.402E-03 0.360E-02
RMM: 16 -0.154464686160E+04 0.10868E-04 -0.19547E-05 1467 0.284E-03 0.210E-02
RMM: 17 -0.154464686233E+04 -0.72776E-06 -0.97278E-06 1366 0.198E-03
138 T= 1542. E= -.14729368E+04 F= -.15446469E+04 E0= -.15446261E+04 EK= 0.57223E+02 SP= 0.14E+02 SK= 0.41E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154334268752E+04 0.13042E+01 -0.17803E+00 2420 0.930E-01 0.671E-01
RMM: 2 -0.154357140042E+04 -0.22871E+00 -0.43858E-01 2875 0.361E-01 0.250E+00
RMM: 3 -0.154346079371E+04 0.11061E+00 -0.80985E-02 2632 0.157E-01 0.213E+00
RMM: 4 -0.154428779974E+04 -0.82701E+00 -0.71416E-02 2623 0.132E-01 0.758E+00
RMM: 5 -0.154358196386E+04 0.70584E+00 -0.50713E-02 2566 0.125E-01 0.333E+00
RMM: 6 -0.154340144350E+04 0.18052E+00 -0.22291E-02 2498 0.997E-02 0.630E-01
RMM: 7 -0.154341440162E+04 -0.12958E-01 -0.10909E-02 2550 0.574E-02 0.851E-01
RMM: 8 -0.154339725582E+04 0.17146E-01 -0.69875E-03 2532 0.443E-02 0.670E-01
RMM: 9 -0.154339032823E+04 0.69276E-02 -0.27770E-03 2449 0.339E-02 0.352E-01
RMM: 10 -0.154338966033E+04 0.66790E-03 -0.14741E-03 2469 0.243E-02 0.236E-01
RMM: 11 -0.154339101919E+04 -0.13589E-02 -0.14489E-03 2598 0.213E-02 0.248E-01
RMM: 12 -0.154338955355E+04 0.14656E-02 -0.77045E-04 2500 0.168E-02 0.162E-01
RMM: 13 -0.154338910233E+04 0.45121E-03 -0.30327E-04 2417 0.116E-02 0.108E-01
RMM: 14 -0.154338888898E+04 0.21335E-03 -0.14060E-04 2443 0.700E-03 0.609E-02
RMM: 15 -0.154338882966E+04 0.59319E-04 -0.57657E-05 1976 0.456E-03 0.275E-02
RMM: 16 -0.154338882257E+04 0.70874E-05 -0.23061E-05 1547 0.293E-03
139 T= 1500. E= -.14729080E+04 F= -.15433888E+04 E0= -.15433640E+04 EK= 0.55634E+02 SP= 0.15E+02 SK= 0.46E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154164836900E+04 0.17405E+01 -0.18398E+00 2420 0.948E-01 0.669E-01
RMM: 2 -0.154171611891E+04 -0.67750E-01 -0.44007E-01 2888 0.363E-01 0.124E+00
RMM: 3 -0.154211394620E+04 -0.39783E+00 -0.86126E-02 2646 0.159E-01 0.508E+00
RMM: 4 -0.154235103960E+04 -0.23709E+00 -0.64000E-02 2520 0.139E-01 0.650E+00
RMM: 5 -0.154176140729E+04 0.58963E+00 -0.38389E-02 2526 0.118E-01 0.128E+00
RMM: 6 -0.154173213513E+04 0.29272E-01 -0.15977E-02 2551 0.761E-02 0.114E+00
RMM: 7 -0.154169757819E+04 0.34557E-01 -0.74241E-03 2475 0.508E-02 0.479E-01
RMM: 8 -0.154170897878E+04 -0.11401E-01 -0.50864E-03 2550 0.398E-02 0.703E-01
RMM: 9 -0.154169916691E+04 0.98119E-02 -0.34503E-03 2562 0.309E-02 0.470E-01
RMM: 10 -0.154169540278E+04 0.37641E-02 -0.15326E-03 2462 0.254E-02 0.220E-01
RMM: 11 -0.154169665896E+04 -0.12562E-02 -0.14169E-03 2568 0.219E-02 0.215E-01
RMM: 12 -0.154169630283E+04 0.35613E-03 -0.94085E-04 2563 0.172E-02 0.188E-01
RMM: 13 -0.154169500367E+04 0.12992E-02 -0.32328E-04 2422 0.117E-02 0.781E-02
RMM: 14 -0.154169488723E+04 0.11644E-03 -0.10836E-04 2354 0.666E-03 0.470E-02
RMM: 15 -0.154169487487E+04 0.12358E-04 -0.55181E-05 1965 0.414E-03 0.374E-02
RMM: 16 -0.154169485829E+04 0.16585E-04 -0.21947E-05 1500 0.294E-03 0.239E-02
RMM: 17 -0.154169486039E+04 -0.21034E-05 -0.12303E-05 1366 0.221E-03
140 T= 1446. E= -.14728533E+04 F= -.15416949E+04 E0= -.15416697E+04 EK= 0.53645E+02 SP= 0.15E+02 SK= 0.40E-01
Information: wavefunction orthogonal band 1210 0.8955
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154021222461E+04 0.14826E+01 -0.17666E+00 2420 0.928E-01 0.681E-01
RMM: 2 -0.154029964643E+04 -0.87422E-01 -0.42223E-01 2877 0.354E-01 0.173E+00
RMM: 3 -0.154050694307E+04 -0.20730E+00 -0.80960E-02 2611 0.158E-01 0.375E+00
RMM: 4 -0.154125440653E+04 -0.74746E+00 -0.77662E-02 2572 0.139E-01 0.800E+00
RMM: 5 -0.154040609506E+04 0.84831E+00 -0.51491E-02 2562 0.131E-01 0.174E+00
RMM: 6 -0.154027638988E+04 0.12971E+00 -0.18178E-02 2499 0.861E-02 0.938E-01
RMM: 7 -0.154027666738E+04 -0.27750E-03 -0.15483E-02 2670 0.586E-02 0.739E-01
RMM: 8 -0.154028161457E+04 -0.49472E-02 -0.84441E-03 2574 0.458E-02 0.853E-01
RMM: 9 -0.154025913986E+04 0.22475E-01 -0.39686E-03 2506 0.376E-02 0.491E-01
RMM: 10 -0.154025699071E+04 0.21491E-02 -0.18530E-03 2470 0.272E-02 0.220E-01
RMM: 11 -0.154025782814E+04 -0.83742E-03 -0.15987E-03 2571 0.223E-02 0.256E-01
RMM: 12 -0.154025650945E+04 0.13187E-02 -0.10732E-03 2539 0.199E-02 0.190E-01
RMM: 13 -0.154025588569E+04 0.62377E-03 -0.40847E-04 2423 0.138E-02 0.997E-02
RMM: 14 -0.154025584053E+04 0.45153E-04 -0.14065E-04 2381 0.768E-03 0.627E-02
RMM: 15 -0.154025577348E+04 0.67057E-04 -0.51546E-05 1933 0.447E-03 0.370E-02
RMM: 16 -0.154025576444E+04 0.90369E-05 -0.25194E-05 1561 0.301E-03
141 T= 1401. E= -.14728015E+04 F= -.15402558E+04 E0= -.15402325E+04 EK= 0.51967E+02 SP= 0.15E+02 SK= 0.25E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.153966859271E+04 0.58718E+00 -0.17002E+00 2420 0.921E-01 0.675E-01
RMM: 2 -0.154005388108E+04 -0.38529E+00 -0.41137E-01 2865 0.348E-01 0.352E+00
RMM: 3 -0.153974520514E+04 0.30868E+00 -0.80992E-02 2573 0.160E-01 0.158E+00
RMM: 4 -0.153996284908E+04 -0.21764E+00 -0.63911E-02 2660 0.127E-01 0.403E+00
RMM: 5 -0.154024746398E+04 -0.28461E+00 -0.48566E-02 2583 0.109E-01 0.538E+00
RMM: 6 -0.153972125967E+04 0.52620E+00 -0.25418E-02 2527 0.983E-02 0.808E-01
RMM: 7 -0.153972591877E+04 -0.46591E-02 -0.12830E-02 2640 0.619E-02 0.687E-01
RMM: 8 -0.153972515117E+04 0.76760E-03 -0.67957E-03 2519 0.427E-02 0.893E-01
RMM: 9 -0.153971083654E+04 0.14315E-01 -0.41810E-03 2522 0.383E-02 0.407E-01
RMM: 10 -0.153971013304E+04 0.70350E-03 -0.19967E-03 2463 0.283E-02 0.253E-01
RMM: 11 -0.153970904834E+04 0.10847E-02 -0.12397E-03 2470 0.228E-02 0.213E-01
RMM: 12 -0.153970902291E+04 0.25431E-04 -0.77750E-04 2476 0.177E-02 0.195E-01
RMM: 13 -0.153970836685E+04 0.65606E-03 -0.29068E-04 2413 0.120E-02 0.598E-02
RMM: 14 -0.153970833828E+04 0.28566E-04 -0.11383E-04 2393 0.663E-03 0.468E-02
RMM: 15 -0.153970832005E+04 0.18230E-04 -0.48843E-05 1951 0.422E-03 0.352E-02
RMM: 16 -0.153970830637E+04 0.13679E-04 -0.25963E-05 1559 0.313E-03 0.227E-02
RMM: 17 -0.153970830211E+04 0.42691E-05 -0.12888E-05 1366 0.225E-03
142 T= 1381. E= -.14727822E+04 F= -.15397083E+04 E0= -.15396872E+04 EK= 0.51239E+02 SP= 0.16E+02 SK= 0.94E-02
Information: wavefunction orthogonal band 1210 0.8732
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154024511740E+04 -0.53681E+00 -0.16115E+00 2420 0.909E-01 0.704E-01
RMM: 2 -0.154056068451E+04 -0.31557E+00 -0.37709E-01 2843 0.334E-01 0.329E+00
RMM: 3 -0.154033925191E+04 0.22143E+00 -0.76948E-02 2594 0.154E-01 0.218E+00
RMM: 4 -0.154102066352E+04 -0.68141E+00 -0.70594E-02 2604 0.132E-01 0.687E+00
RMM: 5 -0.154053855978E+04 0.48210E+00 -0.72188E-02 2703 0.133E-01 0.277E+00
RMM: 6 -0.154029460816E+04 0.24395E+00 -0.26955E-02 2492 0.103E-01 0.815E-01
RMM: 7 -0.154030417240E+04 -0.95642E-02 -0.14326E-02 2647 0.591E-02 0.804E-01
RMM: 8 -0.154029309787E+04 0.11075E-01 -0.63377E-03 2532 0.407E-02 0.801E-01
RMM: 9 -0.154028495275E+04 0.81451E-02 -0.39899E-03 2526 0.376E-02 0.479E-01
RMM: 10 -0.154028368114E+04 0.12716E-02 -0.19742E-03 2454 0.294E-02 0.274E-01
RMM: 11 -0.154028335573E+04 0.32541E-03 -0.14051E-03 2503 0.227E-02 0.239E-01
RMM: 12 -0.154028269459E+04 0.66114E-03 -0.74869E-04 2459 0.182E-02 0.223E-01
RMM: 13 -0.154028214724E+04 0.54735E-03 -0.32128E-04 2417 0.126E-02 0.124E-01
RMM: 14 -0.154028198687E+04 0.16038E-03 -0.12350E-04 2337 0.744E-03 0.519E-02
RMM: 15 -0.154028197447E+04 0.12400E-04 -0.63484E-05 2115 0.477E-03 0.387E-02
RMM: 16 -0.154028195692E+04 0.17548E-04 -0.30956E-05 1655 0.334E-03 0.277E-02
RMM: 17 -0.154028194946E+04 0.74593E-05 -0.15254E-05 1367 0.243E-03
143 T= 1393. E= -.14728084E+04 F= -.15402819E+04 E0= -.15402618E+04 EK= 0.51688E+02 SP= 0.16E+02 SK= 0.12E-02
Information: wavefunction orthogonal band 1209 0.8946
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154156927088E+04 -0.12873E+01 -0.15513E+00 2420 0.900E-01 0.721E-01
RMM: 2 -0.154162935530E+04 -0.60084E-01 -0.33242E-01 2858 0.321E-01 0.144E+00
RMM: 3 -0.154205771771E+04 -0.42836E+00 -0.76054E-02 2658 0.148E-01 0.568E+00
RMM: 4 -0.154195978953E+04 0.97928E-01 -0.51371E-02 2495 0.133E-01 0.431E+00
RMM: 5 -0.154164474912E+04 0.31504E+00 -0.27654E-02 2503 0.102E-01 0.129E+00
RMM: 6 -0.154162630539E+04 0.18444E-01 -0.12667E-02 2555 0.650E-02 0.791E-01
RMM: 7 -0.154160770978E+04 0.18596E-01 -0.57945E-03 2473 0.439E-02 0.534E-01
RMM: 8 -0.154161074958E+04 -0.30398E-02 -0.29935E-03 2469 0.333E-02 0.520E-01
RMM: 9 -0.154161087285E+04 -0.12326E-03 -0.26630E-03 2619 0.255E-02 0.476E-01
RMM: 10 -0.154160520155E+04 0.56713E-02 -0.17133E-03 2564 0.243E-02 0.284E-01
RMM: 11 -0.154160630481E+04 -0.11033E-02 -0.15642E-03 2629 0.229E-02 0.285E-01
RMM: 12 -0.154160441005E+04 0.18948E-02 -0.88835E-04 2505 0.185E-02 0.125E-01
RMM: 13 -0.154160413999E+04 0.27006E-03 -0.26050E-04 2424 0.107E-02 0.107E-01
RMM: 14 -0.154160390749E+04 0.23250E-03 -0.93443E-05 2310 0.639E-03 0.441E-02
RMM: 15 -0.154160389509E+04 0.12401E-04 -0.38251E-05 1744 0.393E-03 0.322E-02
RMM: 16 -0.154160388955E+04 0.55392E-05 -0.19010E-05 1418 0.282E-03
144 T= 1427. E= -.14728655E+04 F= -.15416039E+04 E0= -.15415833E+04 EK= 0.52946E+02 SP= 0.16E+02 SK= 0.22E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154286632826E+04 -0.12624E+01 -0.16014E+00 2420 0.920E-01 0.725E-01
RMM: 2 -0.154291146032E+04 -0.45132E-01 -0.32690E-01 2839 0.328E-01 0.103E+00
RMM: 3 -0.154354580809E+04 -0.63435E+00 -0.97402E-02 2553 0.171E-01 0.612E+00
RMM: 4 -0.154364131207E+04 -0.95504E-01 -0.82892E-02 2585 0.145E-01 0.642E+00
RMM: 5 -0.154307993638E+04 0.56138E+00 -0.41403E-02 2528 0.123E-01 0.209E+00
RMM: 6 -0.154291301411E+04 0.16692E+00 -0.21494E-02 2492 0.890E-02 0.915E-01
RMM: 7 -0.154290401912E+04 0.89950E-02 -0.12990E-02 2632 0.580E-02 0.475E-01
RMM: 8 -0.154291262961E+04 -0.86105E-02 -0.61164E-03 2529 0.422E-02 0.751E-01
RMM: 9 -0.154291007892E+04 0.25507E-02 -0.40741E-03 2535 0.348E-02 0.559E-01
RMM: 10 -0.154290228151E+04 0.77974E-02 -0.18200E-03 2476 0.254E-02 0.279E-01
RMM: 11 -0.154290316764E+04 -0.88613E-03 -0.16559E-03 2559 0.235E-02 0.300E-01
RMM: 12 -0.154290073025E+04 0.24374E-02 -0.98529E-04 2481 0.205E-02 0.139E-01
RMM: 13 -0.154290048674E+04 0.24350E-03 -0.38501E-04 2423 0.135E-02 0.948E-02
RMM: 14 -0.154290050870E+04 -0.21958E-04 -0.14311E-04 2402 0.764E-03 0.855E-02
RMM: 15 -0.154290041980E+04 0.88899E-04 -0.71625E-05 2157 0.502E-03 0.470E-02
RMM: 16 -0.154290041336E+04 0.64394E-05 -0.29419E-05 1629 0.350E-03
145 T= 1462. E= -.14729132E+04 F= -.15429004E+04 E0= -.15428791E+04 EK= 0.54251E+02 SP= 0.16E+02 SK= 0.21E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154346173979E+04 -0.56132E+00 -0.17592E+00 2420 0.963E-01 0.845E-01
RMM: 2 -0.154361660266E+04 -0.15486E+00 -0.37977E-01 2839 0.351E-01 0.218E+00
RMM: 3 -0.154377073648E+04 -0.15413E+00 -0.86029E-02 2598 0.161E-01 0.405E+00
RMM: 4 -0.154488017561E+04 -0.11094E+01 -0.11167E-01 2619 0.158E-01 0.851E+00
RMM: 5 -0.154372707488E+04 0.11531E+01 -0.82849E-02 2597 0.160E-01 0.337E+00
RMM: 6 -0.154351459195E+04 0.21248E+00 -0.35072E-02 2508 0.117E-01 0.845E-01
RMM: 7 -0.154350351990E+04 0.11072E-01 -0.15674E-02 2600 0.664E-02 0.536E-01
RMM: 8 -0.154351943967E+04 -0.15920E-01 -0.99558E-03 2605 0.477E-02 0.809E-01
RMM: 9 -0.154350851866E+04 0.10921E-01 -0.60334E-03 2559 0.396E-02 0.498E-01
RMM: 10 -0.154350376769E+04 0.47510E-02 -0.23870E-03 2453 0.300E-02 0.347E-01
RMM: 11 -0.154350505642E+04 -0.12887E-02 -0.20330E-03 2598 0.238E-02 0.334E-01
RMM: 12 -0.154350165902E+04 0.33974E-02 -0.10956E-03 2502 0.196E-02 0.179E-01
RMM: 13 -0.154350091472E+04 0.74430E-03 -0.44696E-04 2422 0.144E-02 0.105E-01
RMM: 14 -0.154350082298E+04 0.91740E-04 -0.17748E-04 2411 0.901E-03 0.763E-02
RMM: 15 -0.154350077089E+04 0.52093E-04 -0.79142E-05 2272 0.584E-03 0.455E-02
RMM: 16 -0.154350074624E+04 0.24653E-04 -0.33939E-05 1697 0.371E-03 0.312E-02
RMM: 17 -0.154350073995E+04 0.62879E-05 -0.17539E-05 1398 0.261E-03
146 T= 1481. E= -.14729283E+04 F= -.15435007E+04 E0= -.15434781E+04 EK= 0.54926E+02 SP= 0.16E+02 SK= 0.37E-02
Information: wavefunction orthogonal band 1210 0.8930
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154312217968E+04 0.37857E+00 -0.19510E+00 2420 0.101E+00 0.890E-01
RMM: 2 -0.154323778471E+04 -0.11561E+00 -0.43887E-01 2863 0.373E-01 0.235E+00
RMM: 3 -0.154367745944E+04 -0.43967E+00 -0.96284E-02 2600 0.172E-01 0.607E+00
RMM: 4 -0.154476914281E+04 -0.10917E+01 -0.13902E-01 2617 0.184E-01 0.802E+00
RMM: 5 -0.154322995744E+04 0.15392E+01 -0.83142E-02 2547 0.166E-01 0.159E+00
RMM: 6 -0.154320049619E+04 0.29461E-01 -0.30518E-02 2534 0.101E-01 0.128E+00
RMM: 7 -0.154317674418E+04 0.23752E-01 -0.10679E-02 2464 0.622E-02 0.767E-01
RMM: 8 -0.154317858979E+04 -0.18456E-02 -0.69152E-03 2585 0.458E-02 0.518E-01
RMM: 9 -0.154318399403E+04 -0.54042E-02 -0.49555E-03 2600 0.340E-02 0.699E-01
RMM: 10 -0.154317035365E+04 0.13640E-01 -0.24901E-03 2509 0.292E-02 0.343E-01
RMM: 11 -0.154316991098E+04 0.44267E-03 -0.18130E-03 2550 0.256E-02 0.258E-01
RMM: 12 -0.154316939847E+04 0.51251E-03 -0.90418E-04 2455 0.202E-02 0.237E-01
RMM: 13 -0.154316875642E+04 0.64206E-03 -0.40033E-04 2425 0.138E-02 0.118E-01
RMM: 14 -0.154316856932E+04 0.18710E-03 -0.16567E-04 2346 0.882E-03 0.555E-02
RMM: 15 -0.154316856857E+04 0.75073E-06 -0.71064E-05 2261 0.525E-03
147 T= 1475. E= -.14729123E+04 F= -.15431686E+04 E0= -.15431448E+04 EK= 0.54719E+02 SP= 0.16E+02 SK= 0.54E-02
Information: wavefunction orthogonal band 1209 0.8826
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154211870487E+04 0.10499E+01 -0.21857E+00 2420 0.106E+00 0.842E-01
RMM: 2 -0.154228199892E+04 -0.16329E+00 -0.48032E-01 2851 0.393E-01 0.240E+00
RMM: 3 -0.154251046216E+04 -0.22846E+00 -0.10097E-01 2652 0.174E-01 0.477E+00
RMM: 4 -0.154359202907E+04 -0.10816E+01 -0.11308E-01 2614 0.165E-01 0.828E+00
RMM: 5 -0.154224548000E+04 0.13465E+01 -0.76137E-02 2560 0.160E-01 0.231E+00
RMM: 6 -0.154219563038E+04 0.49850E-01 -0.26875E-02 2482 0.104E-01 0.111E+00
RMM: 7 -0.154217636185E+04 0.19269E-01 -0.97428E-03 2465 0.619E-02 0.661E-01
RMM: 8 -0.154217583622E+04 0.52564E-03 -0.67386E-03 2597 0.436E-02 0.478E-01
RMM: 9 -0.154219752300E+04 -0.21687E-01 -0.76587E-03 2717 0.400E-02 0.906E-01
RMM: 10 -0.154217265642E+04 0.24867E-01 -0.41126E-03 2563 0.350E-02 0.473E-01
RMM: 11 -0.154217170424E+04 0.95218E-03 -0.26857E-03 2606 0.300E-02 0.274E-01
RMM: 12 -0.154217226444E+04 -0.56020E-03 -0.14126E-03 2500 0.234E-02 0.245E-01
RMM: 13 -0.154217039108E+04 0.18734E-02 -0.60448E-04 2439 0.163E-02 0.155E-01
RMM: 14 -0.154217006288E+04 0.32820E-03 -0.20849E-04 2396 0.968E-03 0.906E-02
RMM: 15 -0.154216997407E+04 0.88805E-04 -0.83696E-05 2311 0.586E-03 0.508E-02
RMM: 16 -0.154216994927E+04 0.24800E-04 -0.47394E-05 1874 0.379E-03 0.338E-02
RMM: 17 -0.154216992878E+04 0.20493E-04 -0.25239E-05 1550 0.298E-03 0.228E-02
RMM: 18 -0.154216993178E+04 -0.29960E-05 -0.14927E-05 1369 0.233E-03
148 T= 1453. E= -.14728587E+04 F= -.15421699E+04 E0= -.15421470E+04 EK= 0.53904E+02 SP= 0.15E+02 SK= 0.87E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154118931373E+04 0.98062E+00 -0.24300E+00 2420 0.111E+00 0.768E-01
RMM: 2 -0.154127939286E+04 -0.90079E-01 -0.53743E-01 2866 0.408E-01 0.172E+00
RMM: 3 -0.154177700802E+04 -0.49762E+00 -0.10658E-01 2644 0.179E-01 0.625E+00
RMM: 4 -0.154158705619E+04 0.18995E+00 -0.71920E-02 2509 0.154E-01 0.494E+00
RMM: 5 -0.154155188278E+04 0.35173E-01 -0.57179E-02 2567 0.134E-01 0.301E+00
RMM: 6 -0.154125693142E+04 0.29495E+00 -0.18502E-02 2453 0.852E-02 0.736E-01
RMM: 7 -0.154125079328E+04 0.61381E-02 -0.88970E-03 2524 0.567E-02 0.597E-01
RMM: 8 -0.154127733603E+04 -0.26543E-01 -0.80778E-03 2577 0.450E-02 0.105E+00
RMM: 9 -0.154124809634E+04 0.29240E-01 -0.51223E-03 2565 0.396E-02 0.450E-01
RMM: 10 -0.154124617769E+04 0.19186E-02 -0.27984E-03 2497 0.334E-02 0.346E-01
RMM: 11 -0.154124808026E+04 -0.19026E-02 -0.22809E-03 2532 0.300E-02 0.339E-01
RMM: 12 -0.154124679560E+04 0.12847E-02 -0.14949E-03 2516 0.231E-02 0.222E-01
RMM: 13 -0.154124534263E+04 0.14530E-02 -0.49183E-04 2419 0.147E-02 0.128E-01
RMM: 14 -0.154124499222E+04 0.35041E-03 -0.19448E-04 2425 0.898E-03 0.642E-02
RMM: 15 -0.154124494489E+04 0.47322E-04 -0.10647E-04 2390 0.562E-03 0.466E-02
RMM: 16 -0.154124493295E+04 0.11943E-04 -0.48901E-05 1916 0.413E-03 0.393E-02
RMM: 17 -0.154124492918E+04 0.37658E-05 -0.27289E-05 1610 0.322E-03
149 T= 1434. E= -.14728045E+04 F= -.15412449E+04 E0= -.15412244E+04 EK= 0.53202E+02 SP= 0.15E+02 SK= 0.15E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154096350854E+04 0.28142E+00 -0.21509E+00 2420 0.104E+00 0.746E-01
RMM: 2 -0.154118055309E+04 -0.21704E+00 -0.50402E-01 2866 0.387E-01 0.271E+00
RMM: 3 -0.154115351510E+04 0.27038E-01 -0.91965E-02 2644 0.168E-01 0.347E+00
RMM: 4 -0.154166456748E+04 -0.51105E+00 -0.72160E-02 2585 0.139E-01 0.574E+00
RMM: 5 -0.154126196746E+04 0.40260E+00 -0.69018E-02 2654 0.134E-01 0.265E+00
RMM: 6 -0.154102077439E+04 0.24119E+00 -0.25187E-02 2473 0.982E-02 0.761E-01
RMM: 7 -0.154102027796E+04 0.49644E-03 -0.13202E-02 2646 0.583E-02 0.622E-01
RMM: 8 -0.154102137091E+04 -0.10930E-02 -0.56250E-03 2487 0.436E-02 0.679E-01
RMM: 9 -0.154103259113E+04 -0.11220E-01 -0.62639E-03 2682 0.389E-02 0.821E-01
RMM: 10 -0.154101370118E+04 0.18890E-01 -0.35986E-03 2554 0.338E-02 0.343E-01
RMM: 11 -0.154101413578E+04 -0.43461E-03 -0.26228E-03 2616 0.285E-02 0.270E-01
RMM: 12 -0.154101268694E+04 0.14488E-02 -0.94224E-04 2437 0.207E-02 0.185E-01
RMM: 13 -0.154101230353E+04 0.38341E-03 -0.35049E-04 2417 0.131E-02 0.794E-02
RMM: 14 -0.154101230119E+04 0.23440E-05 -0.14252E-04 2389 0.756E-03 0.705E-02
RMM: 15 -0.154101223719E+04 0.63997E-04 -0.63266E-05 2088 0.510E-03 0.428E-02
RMM: 16 -0.154101221834E+04 0.18852E-04 -0.32063E-05 1662 0.343E-03 0.281E-02
RMM: 17 -0.154101221483E+04 0.35072E-05 -0.16119E-05 1369 0.249E-03
150 T= 1433. E= -.14728288E+04 F= -.15410122E+04 E0= -.15409937E+04 EK= 0.53171E+02 SP= 0.15E+02 SK= 0.26E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154115372804E+04 -0.14151E+00 -0.20598E+00 2420 0.104E+00 0.774E-01
RMM: 2 -0.154128750274E+04 -0.13377E+00 -0.48073E-01 2872 0.377E-01 0.189E+00
RMM: 3 -0.154143837104E+04 -0.15087E+00 -0.96509E-02 2594 0.173E-01 0.337E+00
RMM: 4 -0.154240748728E+04 -0.96912E+00 -0.10905E-01 2648 0.148E-01 0.766E+00
RMM: 5 -0.154138563598E+04 0.10219E+01 -0.49887E-02 2531 0.130E-01 0.262E+00
RMM: 6 -0.154121621333E+04 0.16942E+00 -0.36189E-02 2580 0.111E-01 0.101E+00
RMM: 7 -0.154120751468E+04 0.86986E-02 -0.16880E-02 2615 0.661E-02 0.624E-01
RMM: 8 -0.154120592034E+04 0.15943E-02 -0.68838E-03 2542 0.473E-02 0.527E-01
RMM: 9 -0.154122285544E+04 -0.16935E-01 -0.55999E-03 2588 0.390E-02 0.848E-01
RMM: 10 -0.154120343385E+04 0.19422E-01 -0.36223E-03 2570 0.336E-02 0.337E-01
RMM: 11 -0.154120293727E+04 0.49659E-03 -0.17965E-03 2471 0.275E-02 0.286E-01
RMM: 12 -0.154120180017E+04 0.11371E-02 -0.85415E-04 2428 0.203E-02 0.173E-01
RMM: 13 -0.154120152492E+04 0.27525E-03 -0.34580E-04 2423 0.129E-02 0.109E-01
RMM: 14 -0.154120143475E+04 0.90164E-04 -0.14781E-04 2362 0.801E-03 0.629E-02
RMM: 15 -0.154120139551E+04 0.39242E-04 -0.70585E-05 2221 0.525E-03 0.395E-02
RMM: 16 -0.154120138318E+04 0.12330E-04 -0.30791E-05 1634 0.333E-03 0.264E-02
RMM: 17 -0.154120137781E+04 0.53745E-05 -0.13488E-05 1368 0.229E-03
151 T= 1445. E= -.14728728E+04 F= -.15412014E+04 E0= -.15411831E+04 EK= 0.53602E+02 SP= 0.15E+02 SK= 0.38E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154120337360E+04 -0.19904E-02 -0.22530E+00 2420 0.109E+00 0.840E-01
RMM: 2 -0.154136462003E+04 -0.16125E+00 -0.50964E-01 2862 0.393E-01 0.190E+00
RMM: 3 -0.154146931921E+04 -0.10470E+00 -0.10326E-01 2627 0.176E-01 0.321E+00
RMM: 4 -0.154167499664E+04 -0.20568E+00 -0.90657E-02 2605 0.148E-01 0.393E+00
RMM: 5 -0.154184815996E+04 -0.17316E+00 -0.51229E-02 2549 0.117E-01 0.659E+00
RMM: 6 -0.154127339492E+04 0.57477E+00 -0.33491E-02 2539 0.114E-01 0.986E-01
RMM: 7 -0.154125603911E+04 0.17356E-01 -0.15118E-02 2538 0.760E-02 0.509E-01
RMM: 8 -0.154126091943E+04 -0.48803E-02 -0.11511E-02 2703 0.486E-02 0.586E-01
RMM: 9 -0.154126751861E+04 -0.65992E-02 -0.63440E-03 2550 0.418E-02 0.733E-01
RMM: 10 -0.154126100079E+04 0.65178E-02 -0.47133E-03 2607 0.361E-02 0.461E-01
RMM: 11 -0.154125979625E+04 0.12045E-02 -0.31453E-03 2589 0.300E-02 0.405E-01
RMM: 12 -0.154125445469E+04 0.53416E-02 -0.14415E-03 2461 0.241E-02 0.189E-01
RMM: 13 -0.154125390512E+04 0.54957E-03 -0.56281E-04 2431 0.161E-02 0.129E-01
RMM: 14 -0.154125369317E+04 0.21195E-03 -0.25480E-04 2442 0.103E-02 0.988E-02
RMM: 15 -0.154125358130E+04 0.11187E-03 -0.11956E-04 2402 0.682E-03 0.487E-02
RMM: 16 -0.154125355297E+04 0.28327E-04 -0.59248E-05 2042 0.449E-03 0.331E-02
RMM: 17 -0.154125354279E+04 0.10183E-04 -0.27101E-05 1578 0.304E-03 0.208E-02
RMM: 18 -0.154125354021E+04 0.25759E-05 -0.12649E-05 1369 0.218E-03
152 T= 1456. E= -.14728633E+04 F= -.15412535E+04 E0= -.15412341E+04 EK= 0.54000E+02 SP= 0.14E+02 SK= 0.49E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154117434806E+04 0.79195E-01 -0.23716E+00 2420 0.111E+00 0.810E-01
RMM: 2 -0.154144848139E+04 -0.27413E+00 -0.53169E-01 2869 0.406E-01 0.375E+00
RMM: 3 -0.154132932792E+04 0.11915E+00 -0.95296E-02 2697 0.169E-01 0.287E+00
RMM: 4 -0.154229500892E+04 -0.96568E+00 -0.99008E-02 2545 0.161E-01 0.641E+00
RMM: 5 -0.154132322240E+04 0.97179E+00 -0.62363E-02 2531 0.142E-01 0.237E+00
RMM: 6 -0.154123183818E+04 0.91384E-01 -0.19717E-02 2463 0.896E-02 0.665E-01
RMM: 7 -0.154123087606E+04 0.96212E-03 -0.92210E-03 2555 0.563E-02 0.604E-01
RMM: 8 -0.154124836114E+04 -0.17485E-01 -0.81527E-03 2599 0.459E-02 0.788E-01
RMM: 9 -0.154123300304E+04 0.15358E-01 -0.53728E-03 2574 0.384E-02 0.571E-01
RMM: 10 -0.154122839242E+04 0.46106E-02 -0.29514E-03 2497 0.343E-02 0.363E-01
RMM: 11 -0.154122737172E+04 0.10207E-02 -0.16804E-03 2464 0.267E-02 0.217E-01
RMM: 12 -0.154122772625E+04 -0.35453E-03 -0.91628E-04 2461 0.194E-02 0.198E-01
RMM: 13 -0.154122673972E+04 0.98653E-03 -0.33887E-04 2422 0.119E-02 0.118E-01
RMM: 14 -0.154122642916E+04 0.31056E-03 -0.13079E-04 2363 0.745E-03 0.587E-02
RMM: 15 -0.154122644370E+04 -0.14537E-04 -0.50715E-05 1936 0.446E-03 0.542E-02
RMM: 16 -0.154122639232E+04 0.51378E-04 -0.27233E-05 1611 0.310E-03 0.309E-02
RMM: 17 -0.154122638634E+04 0.59874E-05 -0.12835E-05 1368 0.228E-03
153 T= 1466. E= -.14728231E+04 F= -.15412264E+04 E0= -.15412064E+04 EK= 0.54392E+02 SP= 0.14E+02 SK= 0.59E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154147342336E+04 -0.24703E+00 -0.22164E+00 2420 0.105E+00 0.737E-01
RMM: 2 -0.154153548877E+04 -0.62065E-01 -0.52809E-01 2893 0.395E-01 0.859E-01
RMM: 3 -0.154216510627E+04 -0.62962E+00 -0.11734E-01 2570 0.189E-01 0.553E+00
RMM: 4 -0.154188481966E+04 0.28029E+00 -0.65404E-02 2461 0.146E-01 0.403E+00
RMM: 5 -0.154165322766E+04 0.23159E+00 -0.30153E-02 2569 0.101E-01 0.321E+00
RMM: 6 -0.154153878149E+04 0.11445E+00 -0.20843E-02 2526 0.859E-02 0.769E-01
RMM: 7 -0.154153193931E+04 0.68422E-02 -0.78326E-03 2513 0.538E-02 0.548E-01
RMM: 8 -0.154153441473E+04 -0.24754E-02 -0.43253E-03 2551 0.372E-02 0.456E-01
RMM: 9 -0.154154014506E+04 -0.57303E-02 -0.43139E-03 2663 0.321E-02 0.610E-01
RMM: 10 -0.154153156187E+04 0.85832E-02 -0.29301E-03 2625 0.285E-02 0.350E-01
RMM: 11 -0.154153036877E+04 0.11931E-02 -0.18781E-03 2590 0.247E-02 0.265E-01
RMM: 12 -0.154152969971E+04 0.66907E-03 -0.10839E-03 2502 0.205E-02 0.243E-01
RMM: 13 -0.154152852621E+04 0.11735E-02 -0.40477E-04 2422 0.136E-02 0.914E-02
RMM: 14 -0.154152841712E+04 0.10910E-03 -0.14156E-04 2372 0.788E-03 0.566E-02
RMM: 15 -0.154152838882E+04 0.28302E-04 -0.52636E-05 1988 0.451E-03 0.333E-02
RMM: 16 -0.154152838796E+04 0.85085E-06 -0.22340E-05 1501 0.294E-03
154 T= 1485. E= -.14728248E+04 F= -.15415284E+04 E0= -.15415088E+04 EK= 0.55105E+02 SP= 0.14E+02 SK= 0.66E-01
Information: wavefunction orthogonal band 1208 0.8979
Information: wavefunction orthogonal band 1210 0.8929
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154208963367E+04 -0.56124E+00 -0.20321E+00 2420 0.100E+00 0.761E-01
RMM: 2 -0.154226311216E+04 -0.17348E+00 -0.51230E-01 2884 0.382E-01 0.239E+00
RMM: 3 -0.154225840809E+04 0.47041E-02 -0.92484E-02 2601 0.169E-01 0.254E+00
RMM: 4 -0.154365507820E+04 -0.13967E+01 -0.95742E-02 2571 0.153E-01 0.102E+01
RMM: 5 -0.154220264889E+04 0.14524E+01 -0.59968E-02 2538 0.147E-01 0.153E+00
RMM: 6 -0.154215899835E+04 0.43651E-01 -0.20753E-02 2498 0.978E-02 0.929E-01
RMM: 7 -0.154214917502E+04 0.98233E-02 -0.86624E-03 2475 0.567E-02 0.733E-01
RMM: 8 -0.154214398871E+04 0.51863E-02 -0.46856E-03 2471 0.420E-02 0.400E-01
RMM: 9 -0.154214315933E+04 0.82939E-03 -0.25169E-03 2485 0.309E-02 0.318E-01
RMM: 10 -0.154215054296E+04 -0.73836E-02 -0.26428E-03 2613 0.274E-02 0.543E-01
RMM: 11 -0.154214618465E+04 0.43583E-02 -0.29142E-03 2753 0.253E-02 0.271E-01
RMM: 12 -0.154214318200E+04 0.30027E-02 -0.10523E-03 2478 0.189E-02 0.224E-01
RMM: 13 -0.154214202289E+04 0.11591E-02 -0.34834E-04 2411 0.125E-02 0.874E-02
RMM: 14 -0.154214198403E+04 0.38859E-04 -0.14514E-04 2410 0.743E-03 0.535E-02
RMM: 15 -0.154214195401E+04 0.30019E-04 -0.65218E-05 2048 0.443E-03 0.347E-02
RMM: 16 -0.154214192608E+04 0.27928E-04 -0.26382E-05 1608 0.311E-03 0.264E-02
RMM: 17 -0.154214192314E+04 0.29358E-05 -0.13840E-05 1368 0.233E-03
155 T= 1513. E= -.14728447E+04 F= -.15421419E+04 E0= -.15421223E+04 EK= 0.56131E+02 SP= 0.13E+02 SK= 0.66E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154274815259E+04 -0.60623E+00 -0.21474E+00 2420 0.102E+00 0.843E-01
RMM: 2 -0.154282705249E+04 -0.78900E-01 -0.51844E-01 2889 0.386E-01 0.121E+00
RMM: 3 -0.154356361701E+04 -0.73656E+00 -0.11719E-01 2607 0.183E-01 0.712E+00
RMM: 4 -0.154403605414E+04 -0.47244E+00 -0.10793E-01 2547 0.174E-01 0.742E+00
RMM: 5 -0.154296611835E+04 0.10699E+01 -0.74353E-02 2534 0.160E-01 0.243E+00
RMM: 6 -0.154280812891E+04 0.15799E+00 -0.25647E-02 2484 0.102E-01 0.710E-01
RMM: 7 -0.154281806127E+04 -0.99324E-02 -0.15391E-02 2617 0.660E-02 0.805E-01
RMM: 8 -0.154281406937E+04 0.39919E-02 -0.66293E-03 2479 0.460E-02 0.649E-01
RMM: 9 -0.154280684599E+04 0.72234E-02 -0.36574E-03 2502 0.332E-02 0.564E-01
RMM: 10 -0.154280173208E+04 0.51139E-02 -0.24135E-03 2495 0.306E-02 0.267E-01
RMM: 11 -0.154280271479E+04 -0.98271E-03 -0.17910E-03 2527 0.261E-02 0.319E-01
RMM: 12 -0.154280119598E+04 0.15188E-02 -0.86834E-04 2450 0.203E-02 0.141E-01
RMM: 13 -0.154280111647E+04 0.79506E-04 -0.35772E-04 2421 0.127E-02 0.834E-02
RMM: 14 -0.154280098625E+04 0.13023E-03 -0.14958E-04 2410 0.751E-03 0.569E-02
RMM: 15 -0.154280097293E+04 0.13321E-04 -0.62450E-05 2063 0.479E-03 0.390E-02
RMM: 16 -0.154280095451E+04 0.18411E-04 -0.28810E-05 1641 0.333E-03 0.243E-02
RMM: 17 -0.154280095135E+04 0.31678E-05 -0.13197E-05 1367 0.226E-03
156 T= 1542. E= -.14728575E+04 F= -.15428010E+04 E0= -.15427812E+04 EK= 0.57206E+02 SP= 0.13E+02 SK= 0.59E-01
Information: wavefunction orthogonal band 1205 0.8889
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154324820674E+04 -0.44725E+00 -0.21238E+00 2420 0.102E+00 0.865E-01
RMM: 2 -0.154333049388E+04 -0.82287E-01 -0.49027E-01 2895 0.382E-01 0.121E+00
RMM: 3 -0.154396505822E+04 -0.63456E+00 -0.12487E-01 2572 0.191E-01 0.575E+00
RMM: 4 -0.154453758253E+04 -0.57252E+00 -0.10064E-01 2542 0.172E-01 0.979E+00
RMM: 5 -0.154349473073E+04 0.10429E+01 -0.65666E-02 2540 0.154E-01 0.296E+00
RMM: 6 -0.154330820227E+04 0.18653E+00 -0.27295E-02 2472 0.113E-01 0.706E-01
RMM: 7 -0.154330760320E+04 0.59907E-03 -0.12987E-02 2550 0.671E-02 0.628E-01
RMM: 8 -0.154331632140E+04 -0.87182E-02 -0.71089E-03 2550 0.454E-02 0.664E-01
RMM: 9 -0.154330279142E+04 0.13530E-01 -0.33965E-03 2481 0.324E-02 0.445E-01
RMM: 10 -0.154330077027E+04 0.20211E-02 -0.23029E-03 2539 0.278E-02 0.308E-01
RMM: 11 -0.154330070908E+04 0.61189E-04 -0.16784E-03 2525 0.252E-02 0.291E-01
RMM: 12 -0.154329931756E+04 0.13915E-02 -0.88792E-04 2447 0.203E-02 0.167E-01
RMM: 13 -0.154329896254E+04 0.35502E-03 -0.34689E-04 2418 0.127E-02 0.936E-02
RMM: 14 -0.154329885019E+04 0.11235E-03 -0.16196E-04 2447 0.774E-03 0.639E-02
RMM: 15 -0.154329880527E+04 0.44918E-04 -0.70697E-05 2148 0.500E-03 0.371E-02
RMM: 16 -0.154329879069E+04 0.14581E-04 -0.32662E-05 1676 0.346E-03 0.239E-02
RMM: 17 -0.154329878744E+04 0.32512E-05 -0.17474E-05 1369 0.261E-03
157 T= 1565. E= -.14728834E+04 F= -.15432988E+04 E0= -.15432800E+04 EK= 0.58074E+02 SP= 0.12E+02 SK= 0.45E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154316130433E+04 0.13749E+00 -0.21089E+00 2420 0.101E+00 0.852E-01
RMM: 2 -0.154324965503E+04 -0.88351E-01 -0.51758E-01 2887 0.387E-01 0.125E+00
RMM: 3 -0.154396761660E+04 -0.71796E+00 -0.13248E-01 2582 0.196E-01 0.666E+00
RMM: 4 -0.154476342537E+04 -0.79581E+00 -0.10675E-01 2554 0.174E-01 0.940E+00
RMM: 5 -0.154328954521E+04 0.14739E+01 -0.63214E-02 2530 0.156E-01 0.229E+00
RMM: 6 -0.154323928759E+04 0.50258E-01 -0.28401E-02 2502 0.111E-01 0.969E-01
RMM: 7 -0.154322157958E+04 0.17708E-01 -0.10396E-02 2494 0.632E-02 0.679E-01
RMM: 8 -0.154323758627E+04 -0.16007E-01 -0.77952E-03 2569 0.469E-02 0.865E-01
RMM: 9 -0.154321940760E+04 0.18179E-01 -0.39300E-03 2492 0.349E-02 0.391E-01
RMM: 10 -0.154321715639E+04 0.22512E-02 -0.16065E-03 2422 0.262E-02 0.262E-01
RMM: 11 -0.154321719845E+04 -0.42061E-04 -0.12628E-03 2477 0.225E-02 0.237E-01
RMM: 12 -0.154321698534E+04 0.21311E-03 -0.75912E-04 2450 0.188E-02 0.152E-01
RMM: 13 -0.154321660986E+04 0.37548E-03 -0.34047E-04 2452 0.119E-02 0.101E-01
RMM: 14 -0.154321647219E+04 0.13767E-03 -0.15540E-04 2466 0.736E-03 0.547E-02
RMM: 15 -0.154321643232E+04 0.39868E-04 -0.67257E-05 2068 0.474E-03 0.360E-02
RMM: 16 -0.154321644356E+04 -0.11238E-04 -0.34544E-05 1703 0.338E-03 0.339E-02
RMM: 17 -0.154321642883E+04 0.14732E-04 -0.23991E-05 1493 0.280E-03 0.246E-02
RMM: 18 -0.154321642505E+04 0.37824E-05 -0.13221E-05 1366 0.226E-03
158 T= 1571. E= -.14729240E+04 F= -.15432164E+04 E0= -.15431989E+04 EK= 0.58289E+02 SP= 0.12E+02 SK= 0.31E-01
Information: wavefunction orthogonal band 1209 0.8888
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154204806268E+04 0.11684E+01 -0.23886E+00 2420 0.107E+00 0.876E-01
RMM: 2 -0.154211217049E+04 -0.64108E-01 -0.54998E-01 2878 0.412E-01 0.764E-01
RMM: 3 -0.154339348531E+04 -0.12813E+01 -0.16978E-01 2545 0.222E-01 0.707E+00
RMM: 4 -0.154216265097E+04 0.12308E+01 -0.79622E-02 2451 0.172E-01 0.196E+00
RMM: 5 -0.154229588613E+04 -0.13324E+00 -0.33433E-02 2585 0.105E-01 0.380E+00
RMM: 6 -0.154213140637E+04 0.16448E+00 -0.15116E-02 2539 0.690E-02 0.125E+00
RMM: 7 -0.154211242865E+04 0.18978E-01 -0.89162E-03 2510 0.602E-02 0.655E-01
RMM: 8 -0.154211394978E+04 -0.15211E-02 -0.62459E-03 2630 0.402E-02 0.534E-01
RMM: 9 -0.154211613387E+04 -0.21841E-02 -0.46751E-03 2636 0.329E-02 0.607E-01
RMM: 10 -0.154210651939E+04 0.96145E-02 -0.27383E-03 2549 0.303E-02 0.311E-01
RMM: 11 -0.154210742501E+04 -0.90561E-03 -0.20921E-03 2597 0.267E-02 0.272E-01
RMM: 12 -0.154210668795E+04 0.73706E-03 -0.12414E-03 2510 0.217E-02 0.224E-01
RMM: 13 -0.154210580380E+04 0.88414E-03 -0.54686E-04 2430 0.155E-02 0.123E-01
RMM: 14 -0.154210553482E+04 0.26898E-03 -0.20680E-04 2421 0.956E-03 0.818E-02
RMM: 15 -0.154210545200E+04 0.82824E-04 -0.90553E-05 2318 0.610E-03 0.502E-02
RMM: 16 -0.154210542943E+04 0.22571E-04 -0.46278E-05 1879 0.412E-03 0.309E-02
RMM: 17 -0.154210542058E+04 0.88520E-05 -0.23769E-05 1495 0.292E-03
159 T= 1550. E= -.14728850E+04 F= -.15421054E+04 E0= -.15420873E+04 EK= 0.57485E+02 SP= 0.12E+02 SK= 0.20E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154048572753E+04 0.16197E+01 -0.27534E+00 2420 0.115E+00 0.844E-01
RMM: 2 -0.154194771819E+04 -0.14620E+01 -0.71054E-01 2813 0.468E-01 0.710E+00
RMM: 3 -0.154062771641E+04 0.13200E+01 -0.16135E-01 2504 0.232E-01 0.267E+00
RMM: 4 -0.154126448427E+04 -0.63677E+00 -0.10262E-01 2672 0.164E-01 0.699E+00
RMM: 5 -0.154084444141E+04 0.42004E+00 -0.93050E-02 2644 0.151E-01 0.366E+00
RMM: 6 -0.154055944894E+04 0.28499E+00 -0.30786E-02 2445 0.118E-01 0.741E-01
RMM: 7 -0.154054953405E+04 0.99149E-02 -0.12705E-02 2529 0.654E-02 0.621E-01
RMM: 8 -0.154055739280E+04 -0.78587E-02 -0.98611E-03 2624 0.507E-02 0.781E-01
RMM: 9 -0.154056498737E+04 -0.75946E-02 -0.88222E-03 2687 0.462E-02 0.646E-01
RMM: 10 -0.154055016546E+04 0.14822E-01 -0.48815E-03 2561 0.368E-02 0.601E-01
RMM: 11 -0.154054711435E+04 0.30511E-02 -0.37465E-03 2607 0.350E-02 0.381E-01
RMM: 12 -0.154054528020E+04 0.18342E-02 -0.14505E-03 2440 0.255E-02 0.218E-01
RMM: 13 -0.154054445676E+04 0.82344E-03 -0.54739E-04 2435 0.160E-02 0.135E-01
RMM: 14 -0.154054426361E+04 0.19315E-03 -0.26838E-04 2413 0.105E-02 0.998E-02
RMM: 15 -0.154054401211E+04 0.25150E-03 -0.23009E-04 2553 0.805E-03 0.555E-02
RMM: 16 -0.154054396912E+04 0.42987E-04 -0.13643E-04 2468 0.594E-03 0.423E-02
RMM: 17 -0.154054395644E+04 0.12686E-04 -0.68888E-05 2139 0.432E-03 0.342E-02
RMM: 18 -0.154054394898E+04 0.74588E-05 -0.32123E-05 1673 0.320E-03
160 T= 1516. E= -.14727754E+04 F= -.15405439E+04 E0= -.15405202E+04 EK= 0.56250E+02 SP= 0.12E+02 SK= 0.15E-01
Information: wavefunction orthogonal band 1208 0.8911
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154000762658E+04 0.53633E+00 -0.28309E+00 2420 0.118E+00 0.755E-01
RMM: 2 -0.154013965460E+04 -0.13203E+00 -0.57958E-01 2856 0.443E-01 0.243E+00
RMM: 3 -0.154028380400E+04 -0.14415E+00 -0.11159E-01 2817 0.178E-01 0.400E+00
RMM: 4 -0.154009185411E+04 0.19195E+00 -0.37080E-02 2525 0.118E-01 0.124E+00
RMM: 5 -0.154019407100E+04 -0.10222E+00 -0.19959E-02 2542 0.818E-02 0.225E+00
RMM: 6 -0.154007153220E+04 0.12254E+00 -0.80029E-03 2473 0.524E-02 0.834E-01
RMM: 7 -0.154009684823E+04 -0.25316E-01 -0.98840E-03 2734 0.451E-02 0.921E-01
RMM: 8 -0.154007141451E+04 0.25434E-01 -0.85879E-03 2719 0.486E-02 0.637E-01
RMM: 9 -0.154006934356E+04 0.20709E-02 -0.61654E-03 2632 0.459E-02 0.632E-01
RMM: 10 -0.154008152260E+04 -0.12179E-01 -0.64519E-03 2736 0.425E-02 0.776E-01
RMM: 11 -0.154007485229E+04 0.66703E-02 -0.58213E-03 2777 0.358E-02 0.417E-01
RMM: 12 -0.154006485849E+04 0.99938E-02 -0.21850E-03 2486 0.279E-02 0.206E-01
RMM: 13 -0.154006412428E+04 0.73421E-03 -0.59439E-04 2430 0.169E-02 0.115E-01
RMM: 14 -0.154006401144E+04 0.11284E-03 -0.22667E-04 2519 0.861E-03 0.720E-02
RMM: 15 -0.154006397679E+04 0.34648E-04 -0.88326E-05 2301 0.577E-03 0.440E-02
RMM: 16 -0.154006397008E+04 0.67154E-05 -0.52566E-05 1933 0.448E-03
161 T= 1510. E= -.14727252E+04 F= -.15400640E+04 E0= -.15400362E+04 EK= 0.56019E+02 SP= 0.11E+02 SK= 0.14E-01
Information: wavefunction orthogonal band 1210 0.8830
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154125036351E+04 -0.11864E+01 -0.22954E+00 2420 0.108E+00 0.815E-01
RMM: 2 -0.154136021979E+04 -0.10986E+00 -0.49432E-01 2871 0.394E-01 0.157E+00
RMM: 3 -0.154183718093E+04 -0.47696E+00 -0.11191E-01 2678 0.177E-01 0.597E+00
RMM: 4 -0.154207575104E+04 -0.23857E+00 -0.78833E-02 2561 0.152E-01 0.580E+00
RMM: 5 -0.154148937624E+04 0.58637E+00 -0.58799E-02 2566 0.138E-01 0.307E+00
RMM: 6 -0.154132683071E+04 0.16255E+00 -0.32371E-02 2529 0.107E-01 0.130E+00
RMM: 7 -0.154130316375E+04 0.23667E-01 -0.10626E-02 2451 0.675E-02 0.530E-01
RMM: 8 -0.154132944008E+04 -0.26276E-01 -0.91114E-03 2613 0.473E-02 0.921E-01
RMM: 9 -0.154130470129E+04 0.24739E-01 -0.60846E-03 2562 0.406E-02 0.593E-01
RMM: 10 -0.154130125031E+04 0.34510E-02 -0.37565E-03 2557 0.354E-02 0.351E-01
RMM: 11 -0.154130514522E+04 -0.38949E-02 -0.38507E-03 2694 0.331E-02 0.431E-01
RMM: 12 -0.154129884093E+04 0.63043E-02 -0.18820E-03 2493 0.271E-02 0.189E-01
RMM: 13 -0.154129846177E+04 0.37915E-03 -0.59253E-04 2431 0.164E-02 0.111E-01
RMM: 14 -0.154129826592E+04 0.19585E-03 -0.33529E-04 2588 0.990E-03 0.820E-02
RMM: 15 -0.154129818132E+04 0.84599E-04 -0.14646E-04 2461 0.697E-03 0.540E-02
RMM: 16 -0.154129815224E+04 0.29084E-04 -0.91283E-05 2265 0.503E-03 0.334E-02
RMM: 17 -0.154129814101E+04 0.11230E-04 -0.38475E-05 1836 0.356E-03 0.266E-02
RMM: 18 -0.154129813421E+04 0.67989E-05 -0.19349E-05 1390 0.268E-03
162 T= 1545. E= -.14728387E+04 F= -.15412981E+04 E0= -.15412702E+04 EK= 0.57331E+02 SP= 0.11E+02 SK= 0.10E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154275633002E+04 -0.14582E+01 -0.21815E+00 2420 0.108E+00 0.960E-01
RMM: 2 -0.154290936422E+04 -0.15303E+00 -0.45098E-01 2860 0.383E-01 0.237E+00
RMM: 3 -0.154334122597E+04 -0.43186E+00 -0.10716E-01 2630 0.177E-01 0.625E+00
RMM: 4 -0.154423756210E+04 -0.89634E+00 -0.14384E-01 2642 0.190E-01 0.793E+00
RMM: 5 -0.154310580088E+04 0.11318E+01 -0.10547E-01 2620 0.176E-01 0.301E+00
RMM: 6 -0.154282455200E+04 0.28125E+00 -0.38616E-02 2479 0.118E-01 0.110E+00
RMM: 7 -0.154281102037E+04 0.13532E-01 -0.16005E-02 2536 0.742E-02 0.700E-01
RMM: 8 -0.154283295904E+04 -0.21939E-01 -0.10505E-02 2604 0.511E-02 0.104E+00
RMM: 9 -0.154280552894E+04 0.27430E-01 -0.50771E-03 2501 0.404E-02 0.481E-01
RMM: 10 -0.154280469271E+04 0.83623E-03 -0.32716E-03 2560 0.317E-02 0.301E-01
RMM: 11 -0.154280501009E+04 -0.31738E-03 -0.21416E-03 2517 0.272E-02 0.369E-01
RMM: 12 -0.154280238676E+04 0.26233E-02 -0.13088E-03 2478 0.237E-02 0.230E-01
RMM: 13 -0.154280207650E+04 0.31025E-03 -0.55584E-04 2428 0.162E-02 0.129E-01
RMM: 14 -0.154280177550E+04 0.30100E-03 -0.23616E-04 2402 0.102E-02 0.879E-02
RMM: 15 -0.154280169930E+04 0.76198E-04 -0.10916E-04 2378 0.665E-03 0.546E-02
RMM: 16 -0.154280165645E+04 0.42852E-04 -0.63000E-05 2053 0.456E-03 0.326E-02
RMM: 17 -0.154280164930E+04 0.71503E-05 -0.39337E-05 1807 0.348E-03
163 T= 1588. E= -.14729277E+04 F= -.15428016E+04 E0= -.15427752E+04 EK= 0.58898E+02 SP= 0.11E+02 SK= 0.41E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154313666114E+04 -0.33500E+00 -0.25635E+00 2421 0.119E+00 0.109E+00
RMM: 2 -0.154323533556E+04 -0.98674E-01 -0.47330E-01 2798 0.414E-01 0.155E+00
RMM: 3 -0.154481923221E+04 -0.15839E+01 -0.15885E-01 2608 0.209E-01 0.103E+01
RMM: 4 -0.154383994627E+04 0.97929E+00 -0.15208E-01 2576 0.212E-01 0.491E+00
RMM: 5 -0.154390055329E+04 -0.60607E-01 -0.10724E-01 2585 0.179E-01 0.484E+00
RMM: 6 -0.154323278389E+04 0.66777E+00 -0.46926E-02 2499 0.122E-01 0.153E+00
RMM: 7 -0.154319077127E+04 0.42013E-01 -0.23651E-02 2540 0.875E-02 0.631E-01
RMM: 8 -0.154319154521E+04 -0.77394E-03 -0.10337E-02 2561 0.564E-02 0.665E-01
RMM: 9 -0.154319113885E+04 0.40636E-03 -0.51548E-03 2529 0.403E-02 0.485E-01
RMM: 10 -0.154318836631E+04 0.27725E-02 -0.25396E-03 2522 0.274E-02 0.501E-01
RMM: 11 -0.154318621136E+04 0.21550E-02 -0.24762E-03 2591 0.282E-02 0.373E-01
RMM: 12 -0.154318420518E+04 0.20062E-02 -0.16558E-03 2508 0.257E-02 0.219E-01
RMM: 13 -0.154318388899E+04 0.31619E-03 -0.75123E-04 2425 0.189E-02 0.154E-01
RMM: 14 -0.154318359744E+04 0.29155E-03 -0.26494E-04 2406 0.111E-02 0.805E-02
RMM: 15 -0.154318351352E+04 0.83918E-04 -0.12822E-04 2476 0.664E-03 0.525E-02
RMM: 16 -0.154318346308E+04 0.50445E-04 -0.70796E-05 2114 0.481E-03 0.389E-02
RMM: 17 -0.154318345755E+04 0.55335E-05 -0.48628E-05 1918 0.392E-03
164 T= 1600. E= -.14729191E+04 F= -.15431835E+04 E0= -.15431568E+04 EK= 0.59359E+02 SP= 0.11E+02 SK= 0.15E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154230737662E+04 0.87609E+00 -0.25041E+00 2420 0.117E+00 0.101E+00
RMM: 2 -0.154240878526E+04 -0.10141E+00 -0.49180E-01 2800 0.421E-01 0.153E+00
RMM: 3 -0.154332327705E+04 -0.91449E+00 -0.15231E-01 2567 0.212E-01 0.672E+00
RMM: 4 -0.154393888732E+04 -0.61561E+00 -0.14386E-01 2572 0.201E-01 0.107E+01
RMM: 5 -0.154268903727E+04 0.12499E+01 -0.10031E-01 2573 0.180E-01 0.311E+00
RMM: 6 -0.154242277905E+04 0.26626E+00 -0.43384E-02 2481 0.132E-01 0.138E+00
RMM: 7 -0.154236796302E+04 0.54816E-01 -0.18512E-02 2497 0.807E-02 0.820E-01
RMM: 8 -0.154239242989E+04 -0.24467E-01 -0.15528E-02 2676 0.574E-02 0.100E+00
RMM: 9 -0.154236690668E+04 0.25523E-01 -0.68095E-03 2527 0.432E-02 0.557E-01
RMM: 10 -0.154236311799E+04 0.37887E-02 -0.39178E-03 2587 0.337E-02 0.353E-01
RMM: 11 -0.154236197375E+04 0.11442E-02 -0.19632E-03 2492 0.256E-02 0.327E-01
RMM: 12 -0.154236013756E+04 0.18362E-02 -0.13903E-03 2516 0.231E-02 0.213E-01
RMM: 13 -0.154235987754E+04 0.26002E-03 -0.77855E-04 2461 0.186E-02 0.176E-01
RMM: 14 -0.154235965117E+04 0.22637E-03 -0.35168E-04 2424 0.129E-02 0.107E-01
RMM: 15 -0.154235952053E+04 0.13064E-03 -0.14545E-04 2373 0.795E-03 0.671E-02
RMM: 16 -0.154235948724E+04 0.33288E-04 -0.67235E-05 2151 0.538E-03 0.473E-02
RMM: 17 -0.154235948086E+04 0.63772E-05 -0.37177E-05 1759 0.377E-03
165 T= 1579. E= -.14728553E+04 F= -.15423595E+04 E0= -.15423269E+04 EK= 0.58572E+02 SP= 0.11E+02 SK= 0.14E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154108486293E+04 0.12746E+01 -0.24958E+00 2420 0.117E+00 0.905E-01
RMM: 2 -0.154192722001E+04 -0.84236E+00 -0.59613E-01 2816 0.435E-01 0.531E+00
RMM: 3 -0.154120644895E+04 0.72077E+00 -0.13545E-01 2520 0.211E-01 0.210E+00
RMM: 4 -0.154155742557E+04 -0.35098E+00 -0.11185E-01 2630 0.171E-01 0.490E+00
RMM: 5 -0.154229762116E+04 -0.74020E+00 -0.87681E-02 2594 0.146E-01 0.805E+00
RMM: 6 -0.154116576927E+04 0.11319E+01 -0.48325E-02 2536 0.135E-01 0.128E+00
RMM: 7 -0.154114684752E+04 0.18922E-01 -0.15147E-02 2477 0.878E-02 0.640E-01
RMM: 8 -0.154115525437E+04 -0.84068E-02 -0.10432E-02 2618 0.523E-02 0.800E-01
RMM: 9 -0.154115737979E+04 -0.21254E-02 -0.63447E-03 2541 0.416E-02 0.631E-01
RMM: 10 -0.154114656630E+04 0.10813E-01 -0.34368E-03 2505 0.322E-02 0.318E-01
RMM: 11 -0.154114434321E+04 0.22231E-02 -0.20783E-03 2534 0.261E-02 0.277E-01
RMM: 12 -0.154114305548E+04 0.12877E-02 -0.12053E-03 2480 0.221E-02 0.216E-01
RMM: 13 -0.154114243912E+04 0.61636E-03 -0.53491E-04 2426 0.161E-02 0.128E-01
RMM: 14 -0.154114233424E+04 0.10488E-03 -0.23006E-04 2419 0.102E-02 0.914E-02
RMM: 15 -0.154114228133E+04 0.52907E-04 -0.13060E-04 2431 0.691E-03 0.735E-02
RMM: 16 -0.154114222879E+04 0.52548E-04 -0.63419E-05 2058 0.495E-03 0.439E-02
RMM: 17 -0.154114221423E+04 0.14559E-04 -0.40386E-05 1780 0.364E-03 0.309E-02
RMM: 18 -0.154114220120E+04 0.13023E-04 -0.19589E-05 1394 0.271E-03 0.197E-02
RMM: 19 -0.154114219958E+04 0.16205E-05 -0.87319E-06 1368 0.187E-03
166 T= 1545. E= -.14727807E+04 F= -.15411422E+04 E0= -.15411002E+04 EK= 0.57328E+02 SP= 0.11E+02 SK= 0.51E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154047372612E+04 0.66848E+00 -0.23755E+00 2421 0.114E+00 0.912E-01
RMM: 2 -0.154175725988E+04 -0.12835E+01 -0.64505E-01 2852 0.425E-01 0.638E+00
RMM: 3 -0.154071745736E+04 0.10398E+01 -0.13231E-01 2512 0.210E-01 0.389E+00
RMM: 4 -0.154118243858E+04 -0.46498E+00 -0.10549E-01 2637 0.167E-01 0.593E+00
RMM: 5 -0.154099149620E+04 0.19094E+00 -0.13147E-01 2747 0.171E-01 0.403E+00
RMM: 6 -0.154055397221E+04 0.43752E+00 -0.45636E-02 2489 0.131E-01 0.102E+00
RMM: 7 -0.154053746976E+04 0.16502E-01 -0.14610E-02 2506 0.724E-02 0.630E-01
RMM: 8 -0.154053733834E+04 0.13142E-03 -0.76136E-03 2618 0.457E-02 0.527E-01
RMM: 9 -0.154054817079E+04 -0.10832E-01 -0.69850E-03 2681 0.385E-02 0.677E-01
RMM: 10 -0.154053392116E+04 0.14250E-01 -0.35262E-03 2530 0.324E-02 0.438E-01
RMM: 11 -0.154053341715E+04 0.50400E-03 -0.27112E-03 2629 0.295E-02 0.316E-01
RMM: 12 -0.154053185263E+04 0.15645E-02 -0.12540E-03 2463 0.234E-02 0.205E-01
RMM: 13 -0.154053145376E+04 0.39887E-03 -0.54095E-04 2422 0.162E-02 0.121E-01
RMM: 14 -0.154053144766E+04 0.61000E-05 -0.20826E-04 2409 0.960E-03 0.984E-02
RMM: 15 -0.154053128598E+04 0.16168E-03 -0.10564E-04 2371 0.652E-03 0.639E-02
RMM: 16 -0.154053123593E+04 0.50046E-04 -0.59565E-05 2068 0.476E-03 0.450E-02
RMM: 17 -0.154053121420E+04 0.21726E-04 -0.41060E-05 1798 0.374E-03 0.328E-02
RMM: 18 -0.154053120810E+04 0.61025E-05 -0.23885E-05 1489 0.282E-03
167 T= 1526. E= -.14727451E+04 F= -.15405312E+04 E0= -.15404836E+04 EK= 0.56611E+02 SP= 0.11E+02 SK= 0.83E-02
Information: wavefunction orthogonal band 1210 0.8953
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154097331689E+04 -0.44210E+00 -0.20478E+00 2420 0.106E+00 0.833E-01
RMM: 2 -0.154110099997E+04 -0.12768E+00 -0.47270E-01 2871 0.376E-01 0.169E+00
RMM: 3 -0.154151122471E+04 -0.41022E+00 -0.10079E-01 2654 0.170E-01 0.545E+00
RMM: 4 -0.154213500359E+04 -0.62378E+00 -0.10342E-01 2570 0.167E-01 0.705E+00
RMM: 5 -0.154139948740E+04 0.73552E+00 -0.88435E-02 2624 0.160E-01 0.348E+00
RMM: 6 -0.154103393716E+04 0.36555E+00 -0.32174E-02 2477 0.112E-01 0.867E-01
RMM: 7 -0.154103822483E+04 -0.42877E-02 -0.17607E-02 2649 0.664E-02 0.678E-01
RMM: 8 -0.154104518099E+04 -0.69562E-02 -0.88512E-03 2525 0.493E-02 0.101E+00
RMM: 9 -0.154102578777E+04 0.19393E-01 -0.44703E-03 2492 0.387E-02 0.452E-01
RMM: 10 -0.154102513794E+04 0.64983E-03 -0.24581E-03 2524 0.287E-02 0.326E-01
RMM: 11 -0.154102345737E+04 0.16806E-02 -0.15757E-03 2505 0.243E-02 0.250E-01
RMM: 12 -0.154102293567E+04 0.52170E-03 -0.99398E-04 2480 0.211E-02 0.170E-01
RMM: 13 -0.154102271399E+04 0.22167E-03 -0.42997E-04 2422 0.143E-02 0.100E-01
RMM: 14 -0.154102262075E+04 0.93243E-04 -0.18191E-04 2397 0.900E-03 0.707E-02
RMM: 15 -0.154102257068E+04 0.50076E-04 -0.88569E-05 2323 0.587E-03 0.520E-02
RMM: 16 -0.154102255350E+04 0.17178E-04 -0.40649E-05 1789 0.394E-03 0.383E-02
RMM: 17 -0.154102253838E+04 0.15121E-04 -0.22245E-05 1467 0.293E-03 0.225E-02
RMM: 18 -0.154102253438E+04 0.40021E-05 -0.11496E-05 1369 0.211E-03
168 T= 1534. E= -.14727655E+04 F= -.15410225E+04 E0= -.15409771E+04 EK= 0.56916E+02 SP= 0.11E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 1208 0.8998
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154229308422E+04 -0.12705E+01 -0.19181E+00 2420 0.102E+00 0.812E-01
RMM: 2 -0.154234377036E+04 -0.50686E-01 -0.44611E-01 2892 0.360E-01 0.967E-01
RMM: 3 -0.154369683310E+04 -0.13531E+01 -0.12510E-01 2560 0.192E-01 0.984E+00
RMM: 4 -0.154293913587E+04 0.75770E+00 -0.97840E-02 2529 0.173E-01 0.375E+00
RMM: 5 -0.154253153805E+04 0.40760E+00 -0.41990E-02 2499 0.132E-01 0.299E+00
RMM: 6 -0.154234620366E+04 0.18533E+00 -0.21040E-02 2495 0.841E-02 0.764E-01
RMM: 7 -0.154235629892E+04 -0.10095E-01 -0.14628E-02 2628 0.637E-02 0.769E-01
RMM: 8 -0.154235365369E+04 0.26452E-02 -0.67246E-03 2500 0.459E-02 0.710E-01
RMM: 9 -0.154234285872E+04 0.10795E-01 -0.26224E-03 2453 0.301E-02 0.451E-01
RMM: 10 -0.154234059991E+04 0.22588E-02 -0.17884E-03 2476 0.270E-02 0.247E-01
RMM: 11 -0.154234110007E+04 -0.50016E-03 -0.14198E-03 2523 0.232E-02 0.282E-01
RMM: 12 -0.154233999847E+04 0.11016E-02 -0.83685E-04 2465 0.194E-02 0.174E-01
RMM: 13 -0.154233982959E+04 0.16888E-03 -0.39892E-04 2422 0.136E-02 0.113E-01
RMM: 14 -0.154233970754E+04 0.12205E-03 -0.15500E-04 2358 0.824E-03 0.657E-02
RMM: 15 -0.154233967253E+04 0.35012E-04 -0.72205E-05 2218 0.517E-03 0.401E-02
RMM: 16 -0.154233966491E+04 0.76184E-05 -0.30148E-05 1628 0.345E-03
169 T= 1563. E= -.14728244E+04 F= -.15423397E+04 E0= -.15423015E+04 EK= 0.57974E+02 SP= 0.12E+02 SK= 0.18E-01
Information: wavefunction orthogonal band 1209 0.8935
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154366543711E+04 -0.13258E+01 -0.18232E+00 2420 0.988E-01 0.806E-01
RMM: 2 -0.154371407363E+04 -0.48637E-01 -0.41949E-01 2884 0.354E-01 0.687E-01
RMM: 3 -0.154546667562E+04 -0.17526E+01 -0.14566E-01 2608 0.193E-01 0.958E+00
RMM: 4 -0.154419081621E+04 0.12759E+01 -0.82955E-02 2516 0.169E-01 0.460E+00
RMM: 5 -0.154387257845E+04 0.31824E+00 -0.48724E-02 2533 0.135E-01 0.319E+00
RMM: 6 -0.154374018444E+04 0.13239E+00 -0.30484E-02 2538 0.985E-02 0.127E+00
RMM: 7 -0.154371173032E+04 0.28454E-01 -0.10424E-02 2458 0.660E-02 0.502E-01
RMM: 8 -0.154371206653E+04 -0.33621E-03 -0.48865E-03 2548 0.407E-02 0.436E-01
RMM: 9 -0.154371723483E+04 -0.51683E-02 -0.27763E-03 2505 0.301E-02 0.504E-01
RMM: 10 -0.154371145832E+04 0.57765E-02 -0.18054E-03 2514 0.232E-02 0.322E-01
RMM: 11 -0.154371045213E+04 0.10062E-02 -0.13694E-03 2548 0.227E-02 0.257E-01
RMM: 12 -0.154371004540E+04 0.40673E-03 -0.83804E-04 2489 0.188E-02 0.162E-01
RMM: 13 -0.154370988586E+04 0.15954E-03 -0.39125E-04 2448 0.125E-02 0.106E-01
RMM: 14 -0.154370953351E+04 0.35235E-03 -0.14279E-04 2411 0.728E-03 0.546E-02
RMM: 15 -0.154370947689E+04 0.56626E-04 -0.67035E-05 2118 0.490E-03 0.441E-02
RMM: 16 -0.154370945506E+04 0.21828E-04 -0.37582E-05 1745 0.359E-03 0.308E-02
RMM: 17 -0.154370944750E+04 0.75611E-05 -0.21172E-05 1431 0.282E-03
170 T= 1591. E= -.14728793E+04 F= -.15437094E+04 E0= -.15436796E+04 EK= 0.59024E+02 SP= 0.12E+02 SK= 0.31E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154432774267E+04 -0.61829E+00 -0.18650E+00 2420 0.983E-01 0.755E-01
RMM: 2 -0.154459868938E+04 -0.27095E+00 -0.44210E-01 2847 0.367E-01 0.266E+00
RMM: 3 -0.154449434571E+04 0.10434E+00 -0.92206E-02 2595 0.168E-01 0.272E+00
RMM: 4 -0.154540039074E+04 -0.90605E+00 -0.82012E-02 2590 0.145E-01 0.837E+00
RMM: 5 -0.154464382862E+04 0.75656E+00 -0.74639E-02 2627 0.147E-01 0.313E+00
RMM: 6 -0.154438856778E+04 0.25526E+00 -0.27175E-02 2473 0.111E-01 0.916E-01
RMM: 7 -0.154438332962E+04 0.52382E-02 -0.12595E-02 2565 0.623E-02 0.549E-01
RMM: 8 -0.154439467853E+04 -0.11349E-01 -0.75214E-03 2551 0.446E-02 0.787E-01
RMM: 9 -0.154437949304E+04 0.15185E-01 -0.43950E-03 2525 0.359E-02 0.570E-01
RMM: 10 -0.154437534790E+04 0.41451E-02 -0.18682E-03 2458 0.278E-02 0.263E-01
RMM: 11 -0.154437598738E+04 -0.63947E-03 -0.16306E-03 2535 0.237E-02 0.247E-01
RMM: 12 -0.154437460986E+04 0.13775E-02 -0.91866E-04 2469 0.196E-02 0.177E-01
RMM: 13 -0.154437416585E+04 0.44400E-03 -0.35272E-04 2417 0.128E-02 0.941E-02
RMM: 14 -0.154437406825E+04 0.97602E-04 -0.15575E-04 2385 0.788E-03 0.606E-02
RMM: 15 -0.154437403611E+04 0.32139E-04 -0.76700E-05 2183 0.508E-03 0.403E-02
RMM: 16 -0.154437403524E+04 0.87034E-06 -0.34281E-05 1705 0.354E-03
171 T= 1599. E= -.14729049E+04 F= -.15443740E+04 E0= -.15443525E+04 EK= 0.59307E+02 SP= 0.12E+02 SK= 0.53E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154397310348E+04 0.40093E+00 -0.18973E+00 2420 0.984E-01 0.736E-01
RMM: 2 -0.154424625142E+04 -0.27315E+00 -0.45252E-01 2862 0.373E-01 0.379E+00
RMM: 3 -0.154409635511E+04 0.14990E+00 -0.84260E-02 2671 0.160E-01 0.250E+00
RMM: 4 -0.154490966437E+04 -0.81331E+00 -0.90387E-02 2583 0.155E-01 0.650E+00
RMM: 5 -0.154409543646E+04 0.81423E+00 -0.57973E-02 2544 0.136E-01 0.148E+00
RMM: 6 -0.154404752921E+04 0.47907E-01 -0.17802E-02 2469 0.842E-02 0.105E+00
RMM: 7 -0.154402426846E+04 0.23261E-01 -0.66274E-03 2494 0.496E-02 0.538E-01
RMM: 8 -0.154403857122E+04 -0.14303E-01 -0.63590E-03 2603 0.403E-02 0.836E-01
RMM: 9 -0.154402524559E+04 0.13326E-01 -0.43766E-03 2588 0.361E-02 0.462E-01
RMM: 10 -0.154402169402E+04 0.35516E-02 -0.19492E-03 2477 0.284E-02 0.291E-01
RMM: 11 -0.154402202518E+04 -0.33116E-03 -0.16083E-03 2537 0.236E-02 0.227E-01
RMM: 12 -0.154402170480E+04 0.32038E-03 -0.95124E-04 2495 0.185E-02 0.229E-01
RMM: 13 -0.154402026823E+04 0.14366E-02 -0.35248E-04 2417 0.128E-02 0.882E-02
RMM: 14 -0.154402017738E+04 0.90842E-04 -0.11592E-04 2340 0.707E-03 0.468E-02
RMM: 15 -0.154402016977E+04 0.76084E-05 -0.60953E-05 2050 0.447E-03
172 T= 1578. E= -.14728768E+04 F= -.15440202E+04 E0= -.15440050E+04 EK= 0.58531E+02 SP= 0.13E+02 SK= 0.77E-01
Information: wavefunction orthogonal band 1210 0.8635
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154293113303E+04 0.10890E+01 -0.18945E+00 2420 0.981E-01 0.723E-01
RMM: 2 -0.154385771242E+04 -0.92658E+00 -0.49819E-01 2855 0.384E-01 0.707E+00
RMM: 3 -0.154302039064E+04 0.83732E+00 -0.98962E-02 2552 0.183E-01 0.190E+00
RMM: 4 -0.154347303571E+04 -0.45265E+00 -0.87781E-02 2591 0.155E-01 0.441E+00
RMM: 5 -0.154327493477E+04 0.19810E+00 -0.76868E-02 2646 0.135E-01 0.293E+00
RMM: 6 -0.154298745420E+04 0.28748E+00 -0.26784E-02 2460 0.987E-02 0.749E-01
RMM: 7 -0.154298707126E+04 0.38294E-03 -0.11755E-02 2597 0.587E-02 0.539E-01
RMM: 8 -0.154298956075E+04 -0.24895E-02 -0.62984E-03 2566 0.412E-02 0.779E-01
RMM: 9 -0.154298154296E+04 0.80178E-02 -0.40477E-03 2529 0.358E-02 0.405E-01
RMM: 10 -0.154298153120E+04 0.11764E-04 -0.27963E-03 2608 0.278E-02 0.292E-01
RMM: 11 -0.154297821856E+04 0.33126E-02 -0.13513E-03 2484 0.226E-02 0.225E-01
RMM: 12 -0.154297760049E+04 0.61807E-03 -0.73570E-04 2437 0.183E-02 0.133E-01
RMM: 13 -0.154297749538E+04 0.10512E-03 -0.26035E-04 2414 0.116E-02 0.910E-02
RMM: 14 -0.154297735994E+04 0.13543E-03 -0.10312E-04 2365 0.637E-03 0.600E-02
RMM: 15 -0.154297733801E+04 0.21932E-04 -0.50589E-05 1911 0.435E-03 0.370E-02
RMM: 16 -0.154297732229E+04 0.15719E-04 -0.25135E-05 1547 0.307E-03 0.231E-02
RMM: 17 -0.154297731963E+04 0.26664E-05 -0.13070E-05 1368 0.226E-03
173 T= 1537. E= -.14728307E+04 F= -.15429773E+04 E0= -.15429609E+04 EK= 0.57020E+02 SP= 0.13E+02 SK= 0.96E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154178804401E+04 0.11893E+01 -0.18500E+00 2420 0.956E-01 0.669E-01
RMM: 2 -0.154188153156E+04 -0.93488E-01 -0.47227E-01 2908 0.366E-01 0.146E+00
RMM: 3 -0.154211992947E+04 -0.23840E+00 -0.83340E-02 2663 0.157E-01 0.441E+00
RMM: 4 -0.154236070105E+04 -0.24077E+00 -0.57319E-02 2544 0.131E-01 0.462E+00
RMM: 5 -0.154193634355E+04 0.42436E+00 -0.41134E-02 2550 0.116E-01 0.252E+00
RMM: 6 -0.154185186246E+04 0.84481E-01 -0.19369E-02 2507 0.853E-02 0.923E-01
RMM: 7 -0.154184109643E+04 0.10766E-01 -0.63403E-03 2478 0.506E-02 0.435E-01
RMM: 8 -0.154186361574E+04 -0.22519E-01 -0.72289E-03 2624 0.406E-02 0.885E-01
RMM: 9 -0.154183850387E+04 0.25112E-01 -0.48246E-03 2574 0.380E-02 0.439E-01
RMM: 10 -0.154183891338E+04 -0.40951E-03 -0.24665E-03 2532 0.297E-02 0.320E-01
RMM: 11 -0.154183890809E+04 0.52915E-05 -0.15438E-03 2496 0.240E-02 0.246E-01
RMM: 12 -0.154183679708E+04 0.21110E-02 -0.91390E-04 2475 0.188E-02 0.145E-01
RMM: 13 -0.154183638181E+04 0.41527E-03 -0.30917E-04 2419 0.122E-02 0.882E-02
RMM: 14 -0.154183631429E+04 0.67518E-04 -0.11319E-04 2368 0.694E-03 0.513E-02
RMM: 15 -0.154183629753E+04 0.16765E-04 -0.50614E-05 1869 0.418E-03 0.358E-02
RMM: 16 -0.154183628982E+04 0.77061E-05 -0.23322E-05 1520 0.292E-03
174 T= 1493. E= -.14727844E+04 F= -.15418363E+04 E0= -.15418146E+04 EK= 0.55390E+02 SP= 0.14E+02 SK= 0.10E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154109382172E+04 0.74248E+00 -0.17788E+00 2420 0.933E-01 0.671E-01
RMM: 2 -0.154200536551E+04 -0.91154E+00 -0.50046E-01 2874 0.368E-01 0.682E+00
RMM: 3 -0.154119637348E+04 0.80899E+00 -0.91968E-02 2535 0.177E-01 0.193E+00
RMM: 4 -0.154141740716E+04 -0.22103E+00 -0.79837E-02 2669 0.144E-01 0.344E+00
RMM: 5 -0.154141035287E+04 0.70543E-02 -0.63237E-02 2629 0.122E-01 0.327E+00
RMM: 6 -0.154116122373E+04 0.24913E+00 -0.22670E-02 2468 0.938E-02 0.936E-01
RMM: 7 -0.154114481928E+04 0.16404E-01 -0.97480E-03 2529 0.572E-02 0.464E-01
RMM: 8 -0.154115871364E+04 -0.13894E-01 -0.62533E-03 2575 0.400E-02 0.810E-01
RMM: 9 -0.154114271942E+04 0.15994E-01 -0.41043E-03 2542 0.368E-02 0.391E-01
RMM: 10 -0.154114073663E+04 0.19828E-02 -0.20627E-03 2474 0.292E-02 0.255E-01
RMM: 11 -0.154114139608E+04 -0.65945E-03 -0.13640E-03 2475 0.237E-02 0.244E-01
RMM: 12 -0.154114012277E+04 0.12733E-02 -0.68073E-04 2446 0.171E-02 0.126E-01
RMM: 13 -0.154113994721E+04 0.17556E-03 -0.22591E-04 2414 0.102E-02 0.993E-02
RMM: 14 -0.154113978863E+04 0.15858E-03 -0.10799E-04 2400 0.614E-03 0.422E-02
RMM: 15 -0.154113977617E+04 0.12460E-04 -0.43762E-05 1816 0.390E-03 0.270E-02
RMM: 16 -0.154113977034E+04 0.58317E-05 -0.22198E-05 1464 0.292E-03
175 T= 1461. E= -.14727659E+04 F= -.15411398E+04 E0= -.15411144E+04 EK= 0.54196E+02 SP= 0.14E+02 SK= 0.93E-01
Information: wavefunction orthogonal band 1210 0.8903
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154103220191E+04 0.10757E+00 -0.17144E+00 2420 0.907E-01 0.656E-01
RMM: 2 -0.154113309469E+04 -0.10089E+00 -0.44642E-01 2912 0.348E-01 0.146E+00
RMM: 3 -0.154132391915E+04 -0.19082E+00 -0.75770E-02 2693 0.148E-01 0.429E+00
RMM: 4 -0.154140771042E+04 -0.83791E-01 -0.54435E-02 2560 0.125E-01 0.348E+00
RMM: 5 -0.154130717840E+04 0.10053E+00 -0.45838E-02 2585 0.116E-01 0.344E+00
RMM: 6 -0.154108505123E+04 0.22213E+00 -0.22184E-02 2502 0.897E-02 0.809E-01
RMM: 7 -0.154107903140E+04 0.60198E-02 -0.72365E-03 2502 0.535E-02 0.376E-01
RMM: 8 -0.154108245259E+04 -0.34212E-02 -0.42164E-03 2547 0.363E-02 0.500E-01
RMM: 9 -0.154108390670E+04 -0.14541E-02 -0.28601E-03 2542 0.291E-02 0.478E-01
RMM: 10 -0.154108078398E+04 0.31227E-02 -0.22502E-03 2618 0.254E-02 0.290E-01
RMM: 11 -0.154108058647E+04 0.19750E-03 -0.14982E-03 2566 0.223E-02 0.287E-01
RMM: 12 -0.154107787265E+04 0.27138E-02 -0.71858E-04 2456 0.171E-02 0.106E-01
RMM: 13 -0.154107776912E+04 0.10354E-03 -0.20592E-04 2415 0.982E-03 0.726E-02
RMM: 14 -0.154107761083E+04 0.15828E-03 -0.90170E-05 2309 0.573E-03 0.456E-02
RMM: 15 -0.154107759185E+04 0.18979E-04 -0.42353E-05 1783 0.385E-03 0.256E-02
RMM: 16 -0.154107758674E+04 0.51076E-05 -0.18296E-05 1405 0.271E-03
176 T= 1446. E= -.14727823E+04 F= -.15410776E+04 E0= -.15410485E+04 EK= 0.53645E+02 SP= 0.15E+02 SK= 0.78E-01
Information: wavefunction orthogonal band 1208 0.8969
Information: wavefunction orthogonal band 1209 0.8799
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154137068337E+04 -0.29309E+00 -0.16028E+00 2420 0.884E-01 0.641E-01
RMM: 2 -0.154167327504E+04 -0.30259E+00 -0.42046E-01 2873 0.345E-01 0.313E+00
RMM: 3 -0.154149269540E+04 0.18058E+00 -0.75493E-02 2605 0.153E-01 0.259E+00
RMM: 4 -0.154176880299E+04 -0.27611E+00 -0.49895E-02 2636 0.115E-01 0.449E+00
RMM: 5 -0.154157263158E+04 0.19617E+00 -0.50115E-02 2635 0.116E-01 0.252E+00
RMM: 6 -0.154141572885E+04 0.15690E+00 -0.17209E-02 2463 0.836E-02 0.597E-01
RMM: 7 -0.154141307778E+04 0.26511E-02 -0.57457E-03 2492 0.472E-02 0.438E-01
RMM: 8 -0.154141692909E+04 -0.38513E-02 -0.47724E-03 2584 0.364E-02 0.587E-01
RMM: 9 -0.154142182789E+04 -0.48988E-02 -0.41758E-03 2635 0.325E-02 0.584E-01
RMM: 10 -0.154141250388E+04 0.93240E-02 -0.22736E-03 2546 0.274E-02 0.214E-01
RMM: 11 -0.154141226112E+04 0.24276E-03 -0.11180E-03 2475 0.209E-02 0.169E-01
RMM: 12 -0.154141196543E+04 0.29569E-03 -0.54815E-04 2469 0.147E-02 0.130E-01
RMM: 13 -0.154141149189E+04 0.47353E-03 -0.17689E-04 2403 0.900E-03 0.745E-02
RMM: 14 -0.154141137756E+04 0.11433E-03 -0.79837E-05 2248 0.536E-03 0.490E-02
RMM: 15 -0.154141135921E+04 0.18352E-04 -0.36283E-05 1750 0.381E-03 0.332E-02
RMM: 16 -0.154141133965E+04 0.19557E-04 -0.19152E-05 1409 0.281E-03 0.181E-02
RMM: 17 -0.154141133736E+04 0.22913E-05 -0.96338E-06 1367 0.192E-03
177 T= 1443. E= -.14728052E+04 F= -.15414113E+04 E0= -.15413794E+04 EK= 0.53533E+02 SP= 0.15E+02 SK= 0.62E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154177575275E+04 -0.36441E+00 -0.17082E+00 2420 0.912E-01 0.649E-01
RMM: 2 -0.154199686958E+04 -0.22112E+00 -0.42082E-01 2852 0.356E-01 0.279E+00
RMM: 3 -0.154189536585E+04 0.10150E+00 -0.74795E-02 2705 0.149E-01 0.260E+00
RMM: 4 -0.154226890338E+04 -0.37354E+00 -0.54057E-02 2582 0.121E-01 0.452E+00
RMM: 5 -0.154203587324E+04 0.23303E+00 -0.58008E-02 2672 0.120E-01 0.266E+00
RMM: 6 -0.154182561094E+04 0.21026E+00 -0.20097E-02 2474 0.874E-02 0.579E-01
RMM: 7 -0.154183374907E+04 -0.81381E-02 -0.12854E-02 2666 0.528E-02 0.635E-01
RMM: 8 -0.154182675845E+04 0.69906E-02 -0.54702E-03 2511 0.397E-02 0.765E-01
RMM: 9 -0.154181935099E+04 0.74075E-02 -0.29150E-03 2479 0.339E-02 0.387E-01
RMM: 10 -0.154181864321E+04 0.70778E-03 -0.16963E-03 2478 0.268E-02 0.224E-01
RMM: 11 -0.154181825753E+04 0.38568E-03 -0.11349E-03 2492 0.211E-02 0.214E-01
RMM: 12 -0.154181765898E+04 0.59856E-03 -0.58922E-04 2438 0.166E-02 0.138E-01
RMM: 13 -0.154181747917E+04 0.17980E-03 -0.21125E-04 2407 0.101E-02 0.705E-02
RMM: 14 -0.154181743510E+04 0.44076E-04 -0.81569E-05 2279 0.577E-03 0.490E-02
RMM: 15 -0.154181742328E+04 0.11818E-04 -0.42330E-05 1795 0.387E-03 0.359E-02
RMM: 16 -0.154181740882E+04 0.14465E-04 -0.21277E-05 1448 0.289E-03 0.212E-02
RMM: 17 -0.154181740143E+04 0.73827E-05 -0.10914E-05 1367 0.204E-03
178 T= 1444. E= -.14728017E+04 F= -.15418174E+04 E0= -.15417848E+04 EK= 0.53571E+02 SP= 0.15E+02 SK= 0.47E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154228180508E+04 -0.46440E+00 -0.17634E+00 2420 0.937E-01 0.663E-01
RMM: 2 -0.154254664099E+04 -0.26484E+00 -0.42285E-01 2849 0.360E-01 0.259E+00
RMM: 3 -0.154240208547E+04 0.14456E+00 -0.78086E-02 2639 0.154E-01 0.249E+00
RMM: 4 -0.154278168999E+04 -0.37960E+00 -0.50633E-02 2616 0.116E-01 0.540E+00
RMM: 5 -0.154253922594E+04 0.24246E+00 -0.55748E-02 2674 0.120E-01 0.283E+00
RMM: 6 -0.154232606358E+04 0.21316E+00 -0.19491E-02 2478 0.899E-02 0.531E-01
RMM: 7 -0.154232775272E+04 -0.16891E-02 -0.90964E-03 2591 0.520E-02 0.513E-01
RMM: 8 -0.154234017449E+04 -0.12422E-01 -0.62692E-03 2558 0.409E-02 0.722E-01
RMM: 9 -0.154232497779E+04 0.15197E-01 -0.35635E-03 2538 0.327E-02 0.464E-01
RMM: 10 -0.154232444478E+04 0.53301E-03 -0.23472E-03 2531 0.294E-02 0.290E-01
RMM: 11 -0.154232400584E+04 0.43894E-03 -0.14588E-03 2488 0.231E-02 0.226E-01
RMM: 12 -0.154232236867E+04 0.16372E-02 -0.60641E-04 2433 0.167E-02 0.119E-01
RMM: 13 -0.154232219158E+04 0.17710E-03 -0.20082E-04 2405 0.966E-03 0.823E-02
RMM: 14 -0.154232209909E+04 0.92488E-04 -0.96458E-05 2371 0.614E-03 0.557E-02
RMM: 15 -0.154232208457E+04 0.14521E-04 -0.50111E-05 1901 0.428E-03 0.365E-02
RMM: 16 -0.154232206179E+04 0.22777E-04 -0.24264E-05 1542 0.300E-03 0.204E-02
RMM: 17 -0.154232205761E+04 0.41778E-05 -0.11779E-05 1368 0.207E-03
179 T= 1449. E= -.14727912E+04 F= -.15423221E+04 E0= -.15422903E+04 EK= 0.53763E+02 SP= 0.16E+02 SK= 0.35E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154301374707E+04 -0.69169E+00 -0.16527E+00 2420 0.901E-01 0.661E-01
RMM: 2 -0.154307532232E+04 -0.61575E-01 -0.40664E-01 2886 0.345E-01 0.101E+00
RMM: 3 -0.154355803384E+04 -0.48271E+00 -0.79449E-02 2668 0.151E-01 0.563E+00
RMM: 4 -0.154353557418E+04 0.22460E-01 -0.54195E-02 2518 0.130E-01 0.404E+00
RMM: 5 -0.154320817399E+04 0.32740E+00 -0.36361E-02 2541 0.111E-01 0.330E+00
RMM: 6 -0.154306069287E+04 0.14748E+00 -0.19034E-02 2515 0.834E-02 0.639E-01
RMM: 7 -0.154305707081E+04 0.36221E-02 -0.65872E-03 2496 0.519E-02 0.452E-01
RMM: 8 -0.154306740188E+04 -0.10331E-01 -0.58177E-03 2609 0.385E-02 0.706E-01
RMM: 9 -0.154305882181E+04 0.85801E-02 -0.34319E-03 2546 0.316E-02 0.398E-01
RMM: 10 -0.154305591107E+04 0.29107E-02 -0.15449E-03 2460 0.245E-02 0.225E-01
RMM: 11 -0.154305643256E+04 -0.52150E-03 -0.11097E-03 2495 0.210E-02 0.261E-01
RMM: 12 -0.154305539891E+04 0.10337E-02 -0.61467E-04 2457 0.167E-02 0.158E-01
RMM: 13 -0.154305521790E+04 0.18101E-03 -0.24865E-04 2411 0.108E-02 0.872E-02
RMM: 14 -0.154305508485E+04 0.13306E-03 -0.10424E-04 2377 0.618E-03 0.429E-02
RMM: 15 -0.154305507059E+04 0.14253E-04 -0.43679E-05 1828 0.385E-03 0.350E-02
RMM: 16 -0.154305505529E+04 0.15301E-04 -0.22390E-05 1501 0.271E-03 0.251E-02
RMM: 17 -0.154305503830E+04 0.16995E-04 -0.10093E-05 1369 0.199E-03 0.156E-02
RMM: 18 -0.154305503562E+04 0.26827E-05 -0.59722E-06 1369 0.150E-03
180 T= 1461. E= -.14728081E+04 F= -.15430550E+04 E0= -.15430261E+04 EK= 0.54199E+02 SP= 0.16E+02 SK= 0.27E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154377442457E+04 -0.71939E+00 -0.16629E+00 2420 0.907E-01 0.715E-01
RMM: 2 -0.154391501403E+04 -0.14059E+00 -0.40472E-01 2872 0.343E-01 0.187E+00
RMM: 3 -0.154399755584E+04 -0.82542E-01 -0.77990E-02 2650 0.151E-01 0.294E+00
RMM: 4 -0.154483226174E+04 -0.83471E+00 -0.76801E-02 2574 0.136E-01 0.826E+00
RMM: 5 -0.154401514275E+04 0.81712E+00 -0.65406E-02 2637 0.140E-01 0.292E+00
RMM: 6 -0.154384306448E+04 0.17208E+00 -0.25498E-02 2491 0.103E-01 0.818E-01
RMM: 7 -0.154383089939E+04 0.12165E-01 -0.17627E-02 2666 0.577E-02 0.674E-01
RMM: 8 -0.154382990825E+04 0.99114E-03 -0.78820E-03 2534 0.450E-02 0.746E-01
RMM: 9 -0.154381878249E+04 0.11126E-01 -0.39428E-03 2506 0.370E-02 0.443E-01
RMM: 10 -0.154381663626E+04 0.21462E-02 -0.18152E-03 2456 0.276E-02 0.236E-01
RMM: 11 -0.154381630554E+04 0.33072E-03 -0.11240E-03 2462 0.219E-02 0.209E-01
RMM: 12 -0.154381663923E+04 -0.33369E-03 -0.87586E-04 2518 0.177E-02 0.199E-01
RMM: 13 -0.154381588565E+04 0.75358E-03 -0.42802E-04 2454 0.135E-02 0.975E-02
RMM: 14 -0.154381571407E+04 0.17158E-03 -0.14643E-04 2366 0.803E-03 0.649E-02
RMM: 15 -0.154381565106E+04 0.63009E-04 -0.74497E-05 2180 0.500E-03 0.450E-02
RMM: 16 -0.154381561416E+04 0.36903E-04 -0.34593E-05 1744 0.355E-03 0.334E-02
RMM: 17 -0.154381559398E+04 0.20174E-04 -0.18767E-05 1418 0.265E-03 0.234E-02
RMM: 18 -0.154381558638E+04 0.76008E-05 -0.91269E-06 1369 0.195E-03
181 T= 1474. E= -.14728347E+04 F= -.15438156E+04 E0= -.15437900E+04 EK= 0.54686E+02 SP= 0.16E+02 SK= 0.21E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154425320952E+04 -0.43762E+00 -0.17704E+00 2420 0.940E-01 0.776E-01
RMM: 2 -0.154429485312E+04 -0.41644E-01 -0.42837E-01 2887 0.353E-01 0.400E-01
RMM: 3 -0.154455606221E+04 -0.26121E+00 -0.99658E-02 2807 0.153E-01 0.230E+00
RMM: 4 -0.154446928912E+04 0.86773E-01 -0.32060E-02 2525 0.988E-02 0.320E+00
RMM: 5 -0.154443672838E+04 0.32561E-01 -0.21407E-02 2567 0.790E-02 0.293E+00
RMM: 6 -0.154432302849E+04 0.11370E+00 -0.13821E-02 2540 0.676E-02 0.137E+00
RMM: 7 -0.154430023875E+04 0.22790E-01 -0.97211E-03 2601 0.547E-02 0.435E-01
RMM: 8 -0.154430892764E+04 -0.86889E-02 -0.65116E-03 2637 0.387E-02 0.629E-01
RMM: 9 -0.154430316240E+04 0.57652E-02 -0.34495E-03 2536 0.305E-02 0.482E-01
RMM: 10 -0.154429807917E+04 0.50832E-02 -0.14655E-03 2467 0.249E-02 0.204E-01
RMM: 11 -0.154429822795E+04 -0.14878E-03 -0.12394E-03 2555 0.212E-02 0.191E-01
RMM: 12 -0.154429811240E+04 0.11555E-03 -0.66188E-04 2465 0.171E-02 0.159E-01
RMM: 13 -0.154429774130E+04 0.37110E-03 -0.25377E-04 2415 0.111E-02 0.834E-02
RMM: 14 -0.154429769070E+04 0.50604E-04 -0.91789E-05 2321 0.627E-03 0.562E-02
RMM: 15 -0.154429766448E+04 0.26213E-04 -0.40527E-05 1795 0.390E-03 0.287E-02
RMM: 16 -0.154429765886E+04 0.56254E-05 -0.15221E-05 1375 0.253E-03
182 T= 1481. E= -.14728508E+04 F= -.15442977E+04 E0= -.15442718E+04 EK= 0.54926E+02 SP= 0.17E+02 SK= 0.18E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154429776195E+04 -0.97461E-04 -0.17770E+00 2420 0.941E-01 0.735E-01
RMM: 2 -0.154459260179E+04 -0.29484E+00 -0.44248E-01 2888 0.361E-01 0.399E+00
RMM: 3 -0.154440967135E+04 0.18293E+00 -0.75976E-02 2634 0.154E-01 0.237E+00
RMM: 4 -0.154509884824E+04 -0.68918E+00 -0.87210E-02 2600 0.147E-01 0.509E+00
RMM: 5 -0.154454428724E+04 0.55456E+00 -0.51377E-02 2545 0.122E-01 0.292E+00
RMM: 6 -0.154434806694E+04 0.19622E+00 -0.22400E-02 2492 0.903E-02 0.630E-01
RMM: 7 -0.154434870327E+04 -0.63633E-03 -0.10841E-02 2611 0.551E-02 0.483E-01
RMM: 8 -0.154435722238E+04 -0.85191E-02 -0.44654E-03 2525 0.374E-02 0.631E-01
RMM: 9 -0.154434958728E+04 0.76351E-02 -0.29467E-03 2524 0.289E-02 0.538E-01
RMM: 10 -0.154434458725E+04 0.50000E-02 -0.20107E-03 2537 0.265E-02 0.238E-01
RMM: 11 -0.154434444242E+04 0.14483E-03 -0.10741E-03 2458 0.215E-02 0.201E-01
RMM: 12 -0.154434381094E+04 0.63148E-03 -0.56865E-04 2443 0.162E-02 0.139E-01
RMM: 13 -0.154434359274E+04 0.21819E-03 -0.21731E-04 2405 0.105E-02 0.659E-02
RMM: 14 -0.154434357019E+04 0.22555E-04 -0.81833E-05 2290 0.588E-03 0.527E-02
RMM: 15 -0.154434354991E+04 0.20274E-04 -0.35947E-05 1728 0.385E-03 0.343E-02
RMM: 16 -0.154434354539E+04 0.45271E-05 -0.17323E-05 1386 0.272E-03
183 T= 1476. E= -.14728488E+04 F= -.15443435E+04 E0= -.15443120E+04 EK= 0.54765E+02 SP= 0.17E+02 SK= 0.15E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154400326706E+04 0.34028E+00 -0.19331E+00 2420 0.986E-01 0.685E-01
RMM: 2 -0.154410117264E+04 -0.97906E-01 -0.47439E-01 2905 0.371E-01 0.151E+00
RMM: 3 -0.154428500236E+04 -0.18383E+00 -0.83078E-02 2625 0.160E-01 0.328E+00
RMM: 4 -0.154519837357E+04 -0.91337E+00 -0.74504E-02 2557 0.137E-01 0.821E+00
RMM: 5 -0.154410511873E+04 0.10933E+01 -0.37317E-02 2507 0.121E-01 0.182E+00
RMM: 6 -0.154406168727E+04 0.43431E-01 -0.19106E-02 2490 0.908E-02 0.629E-01
RMM: 7 -0.154406809842E+04 -0.64112E-02 -0.93584E-03 2535 0.546E-02 0.779E-01
RMM: 8 -0.154406956973E+04 -0.14713E-02 -0.72547E-03 2605 0.419E-02 0.826E-01
RMM: 9 -0.154405512954E+04 0.14440E-01 -0.34785E-03 2535 0.329E-02 0.299E-01
RMM: 10 -0.154405567605E+04 -0.54651E-03 -0.18993E-03 2497 0.260E-02 0.303E-01
RMM: 11 -0.154405375562E+04 0.19204E-02 -0.16215E-03 2571 0.234E-02 0.227E-01
RMM: 12 -0.154405345539E+04 0.30023E-03 -0.84330E-04 2468 0.187E-02 0.163E-01
RMM: 13 -0.154405267103E+04 0.78436E-03 -0.32151E-04 2417 0.120E-02 0.884E-02
RMM: 14 -0.154405260605E+04 0.64978E-04 -0.13418E-04 2437 0.694E-03 0.592E-02
RMM: 15 -0.154405255526E+04 0.50788E-04 -0.49793E-05 1898 0.425E-03 0.334E-02
RMM: 16 -0.154405254139E+04 0.13875E-04 -0.21295E-05 1482 0.299E-03 0.233E-02
RMM: 17 -0.154405254091E+04 0.47688E-06 -0.11142E-05 1369 0.213E-03
184 T= 1464. E= -.14728227E+04 F= -.15440525E+04 E0= -.15440134E+04 EK= 0.54315E+02 SP= 0.17E+02 SK= 0.11E-01
Information: wavefunction orthogonal band 1206 0.8971
Information: wavefunction orthogonal band 1210 0.8663
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154375378866E+04 0.29875E+00 -0.19020E+00 2420 0.996E-01 0.732E-01
RMM: 2 -0.154383639971E+04 -0.82611E-01 -0.43459E-01 2893 0.362E-01 0.150E+00
RMM: 3 -0.154411388480E+04 -0.27749E+00 -0.88907E-02 2621 0.163E-01 0.399E+00
RMM: 4 -0.154487191241E+04 -0.75803E+00 -0.67547E-02 2533 0.139E-01 0.783E+00
RMM: 5 -0.154381694478E+04 0.10550E+01 -0.33688E-02 2496 0.120E-01 0.116E+00
RMM: 6 -0.154383317514E+04 -0.16230E-01 -0.18611E-02 2550 0.840E-02 0.106E+00
RMM: 7 -0.154380514610E+04 0.28029E-01 -0.72930E-03 2463 0.507E-02 0.598E-01
RMM: 8 -0.154380282090E+04 0.23252E-02 -0.39350E-03 2501 0.382E-02 0.521E-01
RMM: 9 -0.154381027503E+04 -0.74541E-02 -0.32679E-03 2576 0.307E-02 0.645E-01
RMM: 10 -0.154380156884E+04 0.87062E-02 -0.24029E-03 2589 0.268E-02 0.337E-01
RMM: 11 -0.154380010365E+04 0.14652E-02 -0.15137E-03 2527 0.242E-02 0.249E-01
RMM: 12 -0.154379996043E+04 0.14322E-03 -0.85406E-04 2464 0.195E-02 0.171E-01
RMM: 13 -0.154379968816E+04 0.27227E-03 -0.36727E-04 2435 0.123E-02 0.107E-01
RMM: 14 -0.154379926745E+04 0.42071E-03 -0.13350E-04 2375 0.745E-03 0.645E-02
RMM: 15 -0.154379923359E+04 0.33856E-04 -0.58092E-05 2032 0.468E-03 0.400E-02
RMM: 16 -0.154379921718E+04 0.16415E-04 -0.25346E-05 1584 0.318E-03 0.265E-02
RMM: 17 -0.154379921582E+04 0.13596E-05 -0.12289E-05 1368 0.225E-03
185 T= 1453. E= -.14728110E+04 F= -.15437992E+04 E0= -.15437549E+04 EK= 0.53920E+02 SP= 0.17E+02 SK= 0.67E-02
Information: wavefunction orthogonal band 1208 0.8862
Information: wavefunction orthogonal band 1209 0.8839
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154374228204E+04 0.56935E-01 -0.16769E+00 2420 0.945E-01 0.793E-01
RMM: 2 -0.154385885339E+04 -0.11657E+00 -0.37437E-01 2871 0.342E-01 0.201E+00
RMM: 3 -0.154407499397E+04 -0.21614E+00 -0.79032E-02 2642 0.153E-01 0.456E+00
RMM: 4 -0.154496195573E+04 -0.88696E+00 -0.97072E-02 2594 0.157E-01 0.728E+00
RMM: 5 -0.154398498974E+04 0.97697E+00 -0.75910E-02 2587 0.152E-01 0.275E+00
RMM: 6 -0.154378874045E+04 0.19625E+00 -0.24660E-02 2473 0.100E-01 0.708E-01
RMM: 7 -0.154379437552E+04 -0.56351E-02 -0.13476E-02 2631 0.597E-02 0.689E-01
RMM: 8 -0.154380829805E+04 -0.13923E-01 -0.75036E-03 2539 0.446E-02 0.931E-01
RMM: 9 -0.154378578904E+04 0.22509E-01 -0.37578E-03 2492 0.357E-02 0.429E-01
RMM: 10 -0.154378330104E+04 0.24880E-02 -0.17723E-03 2449 0.270E-02 0.255E-01
RMM: 11 -0.154378309595E+04 0.20508E-03 -0.14739E-03 2544 0.218E-02 0.231E-01
RMM: 12 -0.154378174893E+04 0.13470E-02 -0.85924E-04 2494 0.187E-02 0.149E-01
RMM: 13 -0.154378141112E+04 0.33781E-03 -0.33191E-04 2415 0.127E-02 0.738E-02
RMM: 14 -0.154378136451E+04 0.46616E-04 -0.11493E-04 2359 0.699E-03 0.570E-02
RMM: 15 -0.154378134496E+04 0.19549E-04 -0.52801E-05 1937 0.433E-03 0.414E-02
RMM: 16 -0.154378133292E+04 0.12036E-04 -0.30091E-05 1655 0.329E-03 0.257E-02
RMM: 17 -0.154378132472E+04 0.82026E-05 -0.15117E-05 1373 0.241E-03
186 T= 1449. E= -.14728360E+04 F= -.15437813E+04 E0= -.15437365E+04 EK= 0.53767E+02 SP= 0.17E+02 SK= 0.30E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154364353152E+04 0.13780E+00 -0.16561E+00 2420 0.938E-01 0.751E-01
RMM: 2 -0.154373756621E+04 -0.94035E-01 -0.36306E-01 2877 0.340E-01 0.184E+00
RMM: 3 -0.154396012317E+04 -0.22256E+00 -0.74473E-02 2672 0.149E-01 0.445E+00
RMM: 4 -0.154473250344E+04 -0.77238E+00 -0.88361E-02 2585 0.152E-01 0.669E+00
RMM: 5 -0.154377194592E+04 0.96056E+00 -0.57749E-02 2553 0.138E-01 0.183E+00
RMM: 6 -0.154369960763E+04 0.72338E-01 -0.19748E-02 2481 0.867E-02 0.953E-01
RMM: 7 -0.154368503562E+04 0.14572E-01 -0.79791E-03 2512 0.540E-02 0.520E-01
RMM: 8 -0.154370044751E+04 -0.15412E-01 -0.53908E-03 2534 0.410E-02 0.815E-01
RMM: 9 -0.154368688028E+04 0.13567E-01 -0.30687E-03 2525 0.301E-02 0.391E-01
RMM: 10 -0.154368443497E+04 0.24453E-02 -0.22035E-03 2552 0.268E-02 0.317E-01
RMM: 11 -0.154368286262E+04 0.15724E-02 -0.14480E-03 2518 0.229E-02 0.222E-01
RMM: 12 -0.154368199200E+04 0.87062E-03 -0.79126E-04 2457 0.187E-02 0.155E-01
RMM: 13 -0.154368157131E+04 0.42069E-03 -0.31577E-04 2421 0.121E-02 0.867E-02
RMM: 14 -0.154368148210E+04 0.89213E-04 -0.10852E-04 2338 0.689E-03 0.462E-02
RMM: 15 -0.154368146425E+04 0.17846E-04 -0.49610E-05 1862 0.417E-03 0.292E-02
RMM: 16 -0.154368145803E+04 0.62250E-05 -0.23366E-05 1527 0.292E-03
187 T= 1444. E= -.14728640E+04 F= -.15436815E+04 E0= -.15436389E+04 EK= 0.53574E+02 SP= 0.17E+02 SK= 0.65E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154311073793E+04 0.57073E+00 -0.18360E+00 2420 0.994E-01 0.760E-01
RMM: 2 -0.154322175901E+04 -0.11102E+00 -0.38137E-01 2846 0.355E-01 0.220E+00
RMM: 3 -0.154338736362E+04 -0.16560E+00 -0.79527E-02 2733 0.151E-01 0.415E+00
RMM: 4 -0.154345145606E+04 -0.64092E-01 -0.51017E-02 2544 0.128E-01 0.283E+00
RMM: 5 -0.154329102849E+04 0.16043E+00 -0.29544E-02 2523 0.974E-02 0.286E+00
RMM: 6 -0.154316611759E+04 0.12491E+00 -0.17759E-02 2520 0.772E-02 0.904E-01
RMM: 7 -0.154315247179E+04 0.13646E-01 -0.59309E-03 2441 0.520E-02 0.429E-01
RMM: 8 -0.154316694512E+04 -0.14473E-01 -0.57997E-03 2583 0.400E-02 0.794E-01
RMM: 9 -0.154315356849E+04 0.13377E-01 -0.36278E-03 2555 0.326E-02 0.449E-01
RMM: 10 -0.154315140790E+04 0.21606E-02 -0.19557E-03 2499 0.285E-02 0.315E-01
RMM: 11 -0.154315045419E+04 0.95371E-03 -0.12820E-03 2462 0.241E-02 0.189E-01
RMM: 12 -0.154315058884E+04 -0.13466E-03 -0.66918E-04 2446 0.174E-02 0.162E-01
RMM: 13 -0.154315014241E+04 0.44644E-03 -0.27260E-04 2393 0.111E-02 0.744E-02
RMM: 14 -0.154315006263E+04 0.79777E-04 -0.10703E-04 2391 0.613E-03 0.598E-02
RMM: 15 -0.154314996090E+04 0.10173E-03 -0.41165E-05 1755 0.389E-03 0.291E-02
RMM: 16 -0.154314995628E+04 0.46196E-05 -0.20034E-05 1461 0.282E-03
188 T= 1430. E= -.14728505E+04 F= -.15431500E+04 E0= -.15431110E+04 EK= 0.53040E+02 SP= 0.17E+02 SK= 0.88E-04
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154226787474E+04 0.88209E+00 -0.18616E+00 2420 0.974E-01 0.740E-01
RMM: 2 -0.154233022610E+04 -0.62351E-01 -0.41601E-01 2871 0.362E-01 0.102E+00
RMM: 3 -0.154291851091E+04 -0.58828E+00 -0.10171E-01 2624 0.169E-01 0.525E+00
RMM: 4 -0.154328240759E+04 -0.36390E+00 -0.74877E-02 2526 0.148E-01 0.792E+00
RMM: 5 -0.154239267787E+04 0.88973E+00 -0.44129E-02 2512 0.131E-01 0.189E+00
RMM: 6 -0.154234593693E+04 0.46741E-01 -0.21121E-02 2514 0.928E-02 0.117E+00
RMM: 7 -0.154231546464E+04 0.30472E-01 -0.91253E-03 2479 0.590E-02 0.570E-01
RMM: 8 -0.154231913392E+04 -0.36693E-02 -0.51110E-03 2475 0.438E-02 0.670E-01
RMM: 9 -0.154232242611E+04 -0.32922E-02 -0.40207E-03 2570 0.334E-02 0.548E-01
RMM: 10 -0.154231457893E+04 0.78472E-02 -0.24517E-03 2543 0.274E-02 0.278E-01
RMM: 11 -0.154231348936E+04 0.10896E-02 -0.13937E-03 2498 0.223E-02 0.211E-01
RMM: 12 -0.154231260993E+04 0.87943E-03 -0.90676E-04 2497 0.185E-02 0.176E-01
RMM: 13 -0.154231177135E+04 0.83858E-03 -0.37264E-04 2422 0.135E-02 0.925E-02
RMM: 14 -0.154231169776E+04 0.73589E-04 -0.13240E-04 2352 0.784E-03 0.558E-02
RMM: 15 -0.154231167694E+04 0.20811E-04 -0.58171E-05 2048 0.476E-03 0.355E-02
RMM: 16 -0.154231167471E+04 0.22349E-05 -0.29418E-05 1627 0.322E-03
189 T= 1409. E= -.14728277E+04 F= -.15423117E+04 E0= -.15422735E+04 EK= 0.52269E+02 SP= 0.17E+02 SK= 0.29E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154144294957E+04 0.86873E+00 -0.17623E+00 2420 0.920E-01 0.663E-01
RMM: 2 -0.154208177627E+04 -0.63883E+00 -0.48151E-01 2852 0.372E-01 0.461E+00
RMM: 3 -0.154153659972E+04 0.54518E+00 -0.93317E-02 2540 0.174E-01 0.211E+00
RMM: 4 -0.154195358705E+04 -0.41699E+00 -0.59112E-02 2651 0.124E-01 0.555E+00
RMM: 5 -0.154169962854E+04 0.25396E+00 -0.55159E-02 2621 0.122E-01 0.270E+00
RMM: 6 -0.154149530136E+04 0.20433E+00 -0.20766E-02 2476 0.919E-02 0.625E-01
RMM: 7 -0.154149851916E+04 -0.32178E-02 -0.71739E-03 2477 0.527E-02 0.657E-01
RMM: 8 -0.154149954839E+04 -0.10292E-02 -0.52365E-03 2544 0.376E-02 0.654E-01
RMM: 9 -0.154148977463E+04 0.97738E-02 -0.33535E-03 2531 0.345E-02 0.328E-01
RMM: 10 -0.154148880226E+04 0.97237E-03 -0.16435E-03 2458 0.260E-02 0.264E-01
RMM: 11 -0.154148826276E+04 0.53950E-03 -0.10670E-03 2476 0.211E-02 0.179E-01
RMM: 12 -0.154148803694E+04 0.22582E-03 -0.50321E-04 2424 0.155E-02 0.121E-01
RMM: 13 -0.154148801538E+04 0.21566E-04 -0.19717E-04 2396 0.945E-03 0.696E-02
RMM: 14 -0.154148791096E+04 0.10442E-03 -0.11181E-04 2384 0.550E-03 0.545E-02
RMM: 15 -0.154148785682E+04 0.54136E-04 -0.48294E-05 1881 0.406E-03 0.346E-02
RMM: 16 -0.154148783998E+04 0.16837E-04 -0.25102E-05 1562 0.306E-03 0.279E-02
RMM: 17 -0.154148782453E+04 0.15451E-04 -0.14153E-05 1367 0.229E-03 0.149E-02
RMM: 18 -0.154148782317E+04 0.13639E-05 -0.65415E-06 1365 0.159E-03
190 T= 1391. E= -.14727996E+04 F= -.15414878E+04 E0= -.15414449E+04 EK= 0.51595E+02 SP= 0.17E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 1210 0.8903
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154098047746E+04 0.50735E+00 -0.18247E+00 2420 0.954E-01 0.691E-01
RMM: 2 -0.154120948872E+04 -0.22901E+00 -0.45205E-01 2890 0.364E-01 0.298E+00
RMM: 3 -0.154112967781E+04 0.79811E-01 -0.76519E-02 2691 0.152E-01 0.281E+00
RMM: 4 -0.154171946623E+04 -0.58979E+00 -0.63285E-02 2612 0.125E-01 0.521E+00
RMM: 5 -0.154117747470E+04 0.54199E+00 -0.53582E-02 2589 0.126E-01 0.303E+00
RMM: 6 -0.154103328975E+04 0.14418E+00 -0.21918E-02 2491 0.930E-02 0.640E-01
RMM: 7 -0.154105200580E+04 -0.18716E-01 -0.11451E-02 2626 0.543E-02 0.773E-01
RMM: 8 -0.154103443293E+04 0.17573E-01 -0.59515E-03 2512 0.400E-02 0.729E-01
RMM: 9 -0.154102816803E+04 0.62649E-02 -0.38687E-03 2530 0.379E-02 0.377E-01
RMM: 10 -0.154102770662E+04 0.46141E-03 -0.23145E-03 2506 0.301E-02 0.334E-01
RMM: 11 -0.154102626725E+04 0.14394E-02 -0.15801E-03 2505 0.247E-02 0.221E-01
RMM: 12 -0.154102549737E+04 0.76988E-03 -0.69744E-04 2429 0.182E-02 0.147E-01
RMM: 13 -0.154102523086E+04 0.26650E-03 -0.26118E-04 2399 0.113E-02 0.777E-02
RMM: 14 -0.154102518776E+04 0.43106E-04 -0.95492E-05 2321 0.649E-03 0.560E-02
RMM: 15 -0.154102516247E+04 0.25283E-04 -0.43303E-05 1796 0.404E-03 0.365E-02
RMM: 16 -0.154102514871E+04 0.13766E-04 -0.21053E-05 1481 0.287E-03 0.214E-02
RMM: 17 -0.154102514619E+04 0.25150E-05 -0.10012E-05 1367 0.199E-03
191 T= 1385. E= -.14727745E+04 F= -.15410251E+04 E0= -.15409791E+04 EK= 0.51371E+02 SP= 0.17E+02 SK= 0.29E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154119766517E+04 -0.17252E+00 -0.18185E+00 2420 0.958E-01 0.746E-01
RMM: 2 -0.154124644848E+04 -0.48783E-01 -0.42875E-01 2895 0.357E-01 0.986E-01
RMM: 3 -0.154223760239E+04 -0.99115E+00 -0.10189E-01 2580 0.175E-01 0.825E+00
RMM: 4 -0.154147345246E+04 0.76415E+00 -0.73527E-02 2514 0.152E-01 0.297E+00
RMM: 5 -0.154131951032E+04 0.15394E+00 -0.29422E-02 2465 0.116E-01 0.190E+00
RMM: 6 -0.154129353579E+04 0.25975E-01 -0.15000E-02 2543 0.658E-02 0.163E+00
RMM: 7 -0.154124477710E+04 0.48759E-01 -0.86136E-03 2502 0.579E-02 0.524E-01
RMM: 8 -0.154126658158E+04 -0.21804E-01 -0.67175E-03 2576 0.437E-02 0.955E-01
RMM: 9 -0.154124877288E+04 0.17809E-01 -0.48253E-03 2588 0.362E-02 0.485E-01
RMM: 10 -0.154124352733E+04 0.52455E-02 -0.24351E-03 2512 0.293E-02 0.274E-01
RMM: 11 -0.154124345198E+04 0.75350E-04 -0.17360E-03 2526 0.246E-02 0.267E-01
RMM: 12 -0.154124162180E+04 0.18302E-02 -0.92808E-04 2477 0.196E-02 0.169E-01
RMM: 13 -0.154124123432E+04 0.38748E-03 -0.37034E-04 2416 0.133E-02 0.941E-02
RMM: 14 -0.154124113746E+04 0.96858E-04 -0.12782E-04 2339 0.759E-03 0.555E-02
RMM: 15 -0.154124111996E+04 0.17495E-04 -0.50923E-05 1934 0.440E-03 0.352E-02
RMM: 16 -0.154124110604E+04 0.13925E-04 -0.24426E-05 1564 0.294E-03 0.235E-02
RMM: 17 -0.154124110377E+04 0.22717E-05 -0.95929E-06 1367 0.197E-03
192 T= 1399. E= -.14727741E+04 F= -.15412411E+04 E0= -.15411950E+04 EK= 0.51900E+02 SP= 0.17E+02 SK= 0.53E-01
Information: wavefunction orthogonal band 1208 0.8672
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154219263835E+04 -0.95153E+00 -0.16842E+00 2420 0.924E-01 0.716E-01
RMM: 2 -0.154225616528E+04 -0.63527E-01 -0.39614E-01 2895 0.343E-01 0.155E+00
RMM: 3 -0.154277404522E+04 -0.51788E+00 -0.81890E-02 2628 0.156E-01 0.615E+00
RMM: 4 -0.154253821648E+04 0.23583E+00 -0.70373E-02 2550 0.137E-01 0.263E+00
RMM: 5 -0.154237876408E+04 0.15945E+00 -0.31440E-02 2488 0.110E-01 0.259E+00
RMM: 6 -0.154225544627E+04 0.12332E+00 -0.13244E-02 2503 0.661E-02 0.990E-01
RMM: 7 -0.154224001201E+04 0.15434E-01 -0.78942E-03 2567 0.512E-02 0.567E-01
RMM: 8 -0.154225251188E+04 -0.12500E-01 -0.62659E-03 2582 0.411E-02 0.901E-01
RMM: 9 -0.154223595562E+04 0.16556E-01 -0.31513E-03 2518 0.322E-02 0.364E-01
RMM: 10 -0.154223645117E+04 -0.49555E-03 -0.17831E-03 2508 0.251E-02 0.325E-01
RMM: 11 -0.154223464139E+04 0.18098E-02 -0.13409E-03 2552 0.211E-02 0.247E-01
RMM: 12 -0.154223386355E+04 0.77785E-03 -0.90271E-04 2514 0.191E-02 0.166E-01
RMM: 13 -0.154223347388E+04 0.38967E-03 -0.35160E-04 2416 0.133E-02 0.659E-02
RMM: 14 -0.154223343222E+04 0.41656E-04 -0.10952E-04 2374 0.667E-03 0.498E-02
RMM: 15 -0.154223341397E+04 0.18255E-04 -0.54846E-05 1957 0.424E-03 0.373E-02
RMM: 16 -0.154223340477E+04 0.92034E-05 -0.24988E-05 1583 0.313E-03
193 T= 1436. E= -.14728015E+04 F= -.15422334E+04 E0= -.15421899E+04 EK= 0.53271E+02 SP= 0.16E+02 SK= 0.76E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154366433977E+04 -0.14309E+01 -0.16964E+00 2420 0.917E-01 0.757E-01
RMM: 2 -0.154373312978E+04 -0.68790E-01 -0.42670E-01 2906 0.346E-01 0.112E+00
RMM: 3 -0.154437464067E+04 -0.64151E+00 -0.94761E-02 2575 0.168E-01 0.564E+00
RMM: 4 -0.154463083733E+04 -0.25620E+00 -0.79351E-02 2536 0.153E-01 0.840E+00
RMM: 5 -0.154386096978E+04 0.76987E+00 -0.56503E-02 2545 0.140E-01 0.205E+00
RMM: 6 -0.154374464383E+04 0.11633E+00 -0.23032E-02 2475 0.998E-02 0.115E+00
RMM: 7 -0.154371416038E+04 0.30483E-01 -0.91956E-03 2475 0.601E-02 0.629E-01
RMM: 8 -0.154371687083E+04 -0.27104E-02 -0.60263E-03 2536 0.441E-02 0.668E-01
RMM: 9 -0.154371580154E+04 0.10693E-02 -0.34816E-03 2523 0.329E-02 0.561E-01
RMM: 10 -0.154371173756E+04 0.40640E-02 -0.21323E-03 2550 0.248E-02 0.320E-01
RMM: 11 -0.154370967159E+04 0.20660E-02 -0.13290E-03 2520 0.219E-02 0.245E-01
RMM: 12 -0.154370875206E+04 0.91953E-03 -0.78217E-04 2460 0.186E-02 0.150E-01
RMM: 13 -0.154370863746E+04 0.11460E-03 -0.38301E-04 2422 0.135E-02 0.106E-01
RMM: 14 -0.154370851830E+04 0.11915E-03 -0.15102E-04 2357 0.834E-03 0.694E-02
RMM: 15 -0.154370848280E+04 0.35503E-04 -0.64877E-05 2103 0.507E-03 0.379E-02
RMM: 16 -0.154370847353E+04 0.92735E-05 -0.33684E-05 1681 0.331E-03
194 T= 1487. E= -.14728443E+04 F= -.15437085E+04 E0= -.15436702E+04 EK= 0.55179E+02 SP= 0.16E+02 SK= 0.89E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154506292919E+04 -0.13544E+01 -0.18037E+00 2420 0.934E-01 0.773E-01
RMM: 2 -0.154537498162E+04 -0.31205E+00 -0.48759E-01 2892 0.363E-01 0.342E+00
RMM: 3 -0.154524196483E+04 0.13302E+00 -0.84766E-02 2572 0.165E-01 0.311E+00
RMM: 4 -0.154602599505E+04 -0.78403E+00 -0.83590E-02 2584 0.147E-01 0.703E+00
RMM: 5 -0.154524515468E+04 0.78084E+00 -0.60659E-02 2550 0.142E-01 0.238E+00
RMM: 6 -0.154513301163E+04 0.11214E+00 -0.22477E-02 2473 0.965E-02 0.969E-01
RMM: 7 -0.154511569962E+04 0.17312E-01 -0.72666E-03 2472 0.548E-02 0.523E-01
RMM: 8 -0.154512901575E+04 -0.13316E-01 -0.60647E-03 2551 0.413E-02 0.771E-01
RMM: 9 -0.154511446072E+04 0.14555E-01 -0.38299E-03 2554 0.325E-02 0.339E-01
RMM: 10 -0.154511415321E+04 0.30751E-03 -0.19825E-03 2492 0.269E-02 0.291E-01
RMM: 11 -0.154511326936E+04 0.88385E-03 -0.13053E-03 2496 0.219E-02 0.209E-01
RMM: 12 -0.154511262462E+04 0.64474E-03 -0.64540E-04 2441 0.168E-02 0.176E-01
RMM: 13 -0.154511227901E+04 0.34562E-03 -0.31661E-04 2412 0.116E-02 0.902E-02
RMM: 14 -0.154511214657E+04 0.13244E-03 -0.12907E-04 2378 0.725E-03 0.732E-02
RMM: 15 -0.154511201990E+04 0.12667E-03 -0.70793E-05 2152 0.488E-03 0.438E-02
RMM: 16 -0.154511199746E+04 0.22443E-04 -0.34501E-05 1722 0.356E-03 0.237E-02
RMM: 17 -0.154511198961E+04 0.78470E-05 -0.17599E-05 1395 0.246E-03
195 T= 1538. E= -.14728794E+04 F= -.15451120E+04 E0= -.15450799E+04 EK= 0.57051E+02 SP= 0.15E+02 SK= 0.85E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154592637817E+04 -0.81438E+00 -0.19485E+00 2420 0.969E-01 0.778E-01
RMM: 2 -0.154639570846E+04 -0.46933E+00 -0.53525E-01 2900 0.378E-01 0.449E+00
RMM: 3 -0.154607376028E+04 0.32195E+00 -0.91219E-02 2594 0.171E-01 0.282E+00
RMM: 4 -0.154672877215E+04 -0.65501E+00 -0.85697E-02 2607 0.148E-01 0.555E+00
RMM: 5 -0.154623714535E+04 0.49163E+00 -0.83040E-02 2663 0.144E-01 0.307E+00
RMM: 6 -0.154599068094E+04 0.24646E+00 -0.28033E-02 2477 0.105E-01 0.746E-01
RMM: 7 -0.154598452082E+04 0.61601E-02 -0.13100E-02 2618 0.600E-02 0.433E-01
RMM: 8 -0.154600612517E+04 -0.21604E-01 -0.76014E-03 2597 0.425E-02 0.905E-01
RMM: 9 -0.154598117958E+04 0.24946E-01 -0.34023E-03 2488 0.334E-02 0.366E-01
RMM: 10 -0.154598140981E+04 -0.23024E-03 -0.27217E-03 2595 0.289E-02 0.277E-01
RMM: 11 -0.154598188306E+04 -0.47325E-03 -0.15919E-03 2518 0.235E-02 0.265E-01
RMM: 12 -0.154597990074E+04 0.19823E-02 -0.79905E-04 2452 0.187E-02 0.132E-01
RMM: 13 -0.154597973958E+04 0.16115E-03 -0.32170E-04 2414 0.124E-02 0.853E-02
RMM: 14 -0.154597966923E+04 0.70351E-04 -0.12875E-04 2393 0.735E-03 0.618E-02
RMM: 15 -0.154597964488E+04 0.24352E-04 -0.62558E-05 2091 0.489E-03 0.424E-02
RMM: 16 -0.154597961764E+04 0.27239E-04 -0.41597E-05 1804 0.365E-03 0.300E-02
RMM: 17 -0.154597960920E+04 0.84371E-05 -0.21829E-05 1437 0.272E-03
196 T= 1574. E= -.14729007E+04 F= -.15459796E+04 E0= -.15459529E+04 EK= 0.58378E+02 SP= 0.15E+02 SK= 0.68E-01
Information: wavefunction orthogonal band 1209 0.8976
Information: wavefunction orthogonal band 1210 0.8976
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154604131704E+04 -0.61699E-01 -0.19185E+00 2420 0.976E-01 0.781E-01
RMM: 2 -0.154619124848E+04 -0.14993E+00 -0.49549E-01 2897 0.369E-01 0.225E+00
RMM: 3 -0.154638620669E+04 -0.19496E+00 -0.91660E-02 2642 0.165E-01 0.446E+00
RMM: 4 -0.154681796552E+04 -0.43176E+00 -0.82772E-02 2555 0.154E-01 0.674E+00
RMM: 5 -0.154637051840E+04 0.44745E+00 -0.76354E-02 2637 0.146E-01 0.269E+00
RMM: 6 -0.154610501982E+04 0.26550E+00 -0.24497E-02 2468 0.998E-02 0.844E-01
RMM: 7 -0.154610501386E+04 0.59516E-05 -0.12883E-02 2614 0.603E-02 0.659E-01
RMM: 8 -0.154610916267E+04 -0.41488E-02 -0.71013E-03 2544 0.435E-02 0.803E-01
RMM: 9 -0.154609644629E+04 0.12716E-01 -0.38341E-03 2496 0.367E-02 0.370E-01
RMM: 10 -0.154609492633E+04 0.15200E-02 -0.19150E-03 2464 0.273E-02 0.296E-01
RMM: 11 -0.154609515964E+04 -0.23331E-03 -0.14618E-03 2510 0.229E-02 0.267E-01
RMM: 12 -0.154609361355E+04 0.15461E-02 -0.93216E-04 2488 0.194E-02 0.177E-01
RMM: 13 -0.154609316395E+04 0.44961E-03 -0.39115E-04 2418 0.135E-02 0.890E-02
RMM: 14 -0.154609303563E+04 0.12832E-03 -0.13690E-04 2394 0.762E-03 0.619E-02
RMM: 15 -0.154609299789E+04 0.37735E-04 -0.61193E-05 2091 0.490E-03 0.419E-02
RMM: 16 -0.154609297471E+04 0.23178E-04 -0.37799E-05 1742 0.364E-03 0.269E-02
RMM: 17 -0.154609297094E+04 0.37688E-05 -0.22554E-05 1450 0.281E-03
197 T= 1588. E= -.14729122E+04 F= -.15460930E+04 E0= -.15460690E+04 EK= 0.58899E+02 SP= 0.14E+02 SK= 0.46E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154532924790E+04 0.76373E+00 -0.18930E+00 2420 0.964E-01 0.764E-01
RMM: 2 -0.154551559087E+04 -0.18634E+00 -0.50528E-01 2898 0.368E-01 0.267E+00
RMM: 3 -0.154553323926E+04 -0.17648E-01 -0.86658E-02 2635 0.163E-01 0.327E+00
RMM: 4 -0.154677192896E+04 -0.12387E+01 -0.95990E-02 2613 0.151E-01 0.835E+00
RMM: 5 -0.154544322769E+04 0.13287E+01 -0.65085E-02 2552 0.148E-01 0.178E+00
RMM: 6 -0.154540126816E+04 0.41960E-01 -0.20577E-02 2490 0.940E-02 0.891E-01
RMM: 7 -0.154538929592E+04 0.11972E-01 -0.89793E-03 2517 0.559E-02 0.721E-01
RMM: 8 -0.154540249003E+04 -0.13194E-01 -0.80357E-03 2621 0.444E-02 0.788E-01
RMM: 9 -0.154538970583E+04 0.12784E-01 -0.47858E-03 2578 0.360E-02 0.491E-01
RMM: 10 -0.154538334439E+04 0.63614E-02 -0.20090E-03 2454 0.281E-02 0.243E-01
RMM: 11 -0.154538454983E+04 -0.12054E-02 -0.17337E-03 2597 0.229E-02 0.240E-01
RMM: 12 -0.154538419448E+04 0.35535E-03 -0.11937E-03 2587 0.189E-02 0.179E-01
RMM: 13 -0.154538266630E+04 0.15282E-02 -0.41216E-04 2429 0.133E-02 0.121E-01
RMM: 14 -0.154538249658E+04 0.16972E-03 -0.15734E-04 2401 0.818E-03 0.681E-02
RMM: 15 -0.154538243004E+04 0.66535E-04 -0.87898E-05 2259 0.511E-03 0.428E-02
RMM: 16 -0.154538241513E+04 0.14905E-04 -0.53541E-05 1981 0.394E-03 0.302E-02
RMM: 17 -0.154538240097E+04 0.14166E-04 -0.31403E-05 1659 0.296E-03 0.214E-02
RMM: 18 -0.154538239935E+04 0.16177E-05 -0.18987E-05 1392 0.244E-03
198 T= 1578. E= -.14729022E+04 F= -.15453824E+04 E0= -.15453552E+04 EK= 0.58533E+02 SP= 0.14E+02 SK= 0.29E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154395194955E+04 0.14305E+01 -0.19567E+00 2420 0.981E-01 0.753E-01
RMM: 2 -0.154400533367E+04 -0.53384E-01 -0.48708E-01 2886 0.376E-01 0.550E-01
RMM: 3 -0.154490267780E+04 -0.89734E+00 -0.13727E-01 2671 0.187E-01 0.699E+00
RMM: 4 -0.154419695401E+04 0.70572E+00 -0.52474E-02 2499 0.135E-01 0.364E+00
RMM: 5 -0.154411047713E+04 0.86477E-01 -0.39638E-02 2550 0.118E-01 0.219E+00
RMM: 6 -0.154411426659E+04 -0.37895E-02 -0.24368E-02 2605 0.781E-02 0.198E+00
RMM: 7 -0.154400483976E+04 0.10943E+00 -0.12214E-02 2511 0.632E-02 0.471E-01
RMM: 8 -0.154400555668E+04 -0.71692E-03 -0.68549E-03 2605 0.448E-02 0.517E-01
RMM: 9 -0.154401820526E+04 -0.12649E-01 -0.47406E-03 2579 0.358E-02 0.759E-01
RMM: 10 -0.154400414219E+04 0.14063E-01 -0.28909E-03 2561 0.297E-02 0.293E-01
RMM: 11 -0.154400574387E+04 -0.16017E-02 -0.17343E-03 2554 0.235E-02 0.305E-01
RMM: 12 -0.154400320729E+04 0.25366E-02 -0.14025E-03 2590 0.213E-02 0.220E-01
RMM: 13 -0.154400225747E+04 0.94982E-03 -0.58652E-04 2443 0.164E-02 0.123E-01
RMM: 14 -0.154400209678E+04 0.16070E-03 -0.19387E-04 2414 0.958E-03 0.639E-02
RMM: 15 -0.154400204649E+04 0.50284E-04 -0.82759E-05 2267 0.537E-03 0.386E-02
RMM: 16 -0.154400204524E+04 0.12505E-05 -0.38216E-05 1763 0.358E-03
199 T= 1548. E= -.14728705E+04 F= -.15440020E+04 E0= -.15439671E+04 EK= 0.57440E+02 SP= 0.14E+02 SK= 0.18E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154237738070E+04 0.16247E+01 -0.19907E+00 2420 0.990E-01 0.701E-01
RMM: 2 -0.154332624499E+04 -0.94886E+00 -0.53701E-01 2860 0.392E-01 0.697E+00
RMM: 3 -0.154247711180E+04 0.84913E+00 -0.10627E-01 2540 0.189E-01 0.193E+00
RMM: 4 -0.154295762717E+04 -0.48052E+00 -0.75100E-02 2631 0.143E-01 0.517E+00
RMM: 5 -0.154252362992E+04 0.43400E+00 -0.49473E-02 2532 0.126E-01 0.220E+00
RMM: 6 -0.154244045361E+04 0.83176E-01 -0.18075E-02 2471 0.850E-02 0.734E-01
RMM: 7 -0.154243511262E+04 0.53410E-02 -0.76160E-03 2593 0.479E-02 0.492E-01
RMM: 8 -0.154245680465E+04 -0.21692E-01 -0.73256E-03 2607 0.425E-02 0.944E-01
RMM: 9 -0.154243119068E+04 0.25614E-01 -0.46791E-03 2569 0.367E-02 0.471E-01
RMM: 10 -0.154242959529E+04 0.15954E-02 -0.24901E-03 2514 0.308E-02 0.279E-01
RMM: 11 -0.154243107760E+04 -0.14823E-02 -0.19382E-03 2588 0.242E-02 0.270E-01
RMM: 12 -0.154242833550E+04 0.27421E-02 -0.98504E-04 2502 0.184E-02 0.135E-01
RMM: 13 -0.154242781040E+04 0.52509E-03 -0.29342E-04 2416 0.116E-02 0.766E-02
RMM: 14 -0.154242777350E+04 0.36905E-04 -0.12930E-04 2448 0.654E-03 0.548E-02
RMM: 15 -0.154242773303E+04 0.40468E-04 -0.59931E-05 2020 0.450E-03 0.360E-02
RMM: 16 -0.154242772599E+04 0.70431E-05 -0.34567E-05 1738 0.346E-03
200 T= 1513. E= -.14728232E+04 F= -.15424277E+04 E0= -.15423866E+04 EK= 0.56119E+02 SP= 0.13E+02 SK= 0.14E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154115308539E+04 0.12746E+01 -0.19244E+00 2420 0.961E-01 0.655E-01
RMM: 2 -0.154151114927E+04 -0.35806E+00 -0.53158E-01 2902 0.377E-01 0.334E+00
RMM: 3 -0.154125475356E+04 0.25640E+00 -0.87929E-02 2609 0.166E-01 0.181E+00
RMM: 4 -0.154201327267E+04 -0.75852E+00 -0.67698E-02 2635 0.129E-01 0.723E+00
RMM: 5 -0.154136311292E+04 0.65016E+00 -0.50162E-02 2573 0.123E-01 0.247E+00
RMM: 6 -0.154121293261E+04 0.15018E+00 -0.19171E-02 2477 0.929E-02 0.695E-01
RMM: 7 -0.154121006620E+04 0.28664E-02 -0.90540E-03 2584 0.525E-02 0.516E-01
RMM: 8 -0.154123061875E+04 -0.20553E-01 -0.71796E-03 2573 0.425E-02 0.887E-01
RMM: 9 -0.154121060465E+04 0.20014E-01 -0.48551E-03 2581 0.370E-02 0.399E-01
RMM: 10 -0.154120795170E+04 0.26530E-02 -0.18892E-03 2455 0.275E-02 0.244E-01
RMM: 11 -0.154120908612E+04 -0.11344E-02 -0.18618E-03 2614 0.230E-02 0.238E-01
RMM: 12 -0.154120693636E+04 0.21498E-02 -0.83842E-04 2470 0.178E-02 0.166E-01
RMM: 13 -0.154120636890E+04 0.56745E-03 -0.30611E-04 2415 0.118E-02 0.754E-02
RMM: 14 -0.154120629969E+04 0.69210E-04 -0.12007E-04 2399 0.681E-03 0.544E-02
RMM: 15 -0.154120626151E+04 0.38184E-04 -0.59455E-05 2027 0.471E-03 0.372E-02
RMM: 16 -0.154120624577E+04 0.15735E-04 -0.34154E-05 1700 0.340E-03 0.253E-02
RMM: 17 -0.154120624058E+04 0.51963E-05 -0.15356E-05 1369 0.239E-03
201 T= 1485. E= -.14728022E+04 F= -.15412062E+04 E0= -.15411629E+04 EK= 0.55108E+02 SP= 0.13E+02 SK= 0.14E-01
Information: wavefunction orthogonal band 1209 0.8762
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154045525029E+04 0.75100E+00 -0.18427E+00 2420 0.935E-01 0.672E-01
RMM: 2 -0.154061044789E+04 -0.15520E+00 -0.50314E-01 2927 0.363E-01 0.196E+00
RMM: 3 -0.154066427976E+04 -0.53832E-01 -0.79398E-02 2652 0.156E-01 0.300E+00
RMM: 4 -0.154105797620E+04 -0.39370E+00 -0.58393E-02 2568 0.127E-01 0.629E+00
RMM: 5 -0.154081691986E+04 0.24106E+00 -0.66219E-02 2709 0.126E-01 0.280E+00
RMM: 6 -0.154051980372E+04 0.29712E+00 -0.26460E-02 2501 0.998E-02 0.919E-01
RMM: 7 -0.154051396991E+04 0.58338E-02 -0.12437E-02 2601 0.598E-02 0.572E-01
RMM: 8 -0.154052545517E+04 -0.11485E-01 -0.64398E-03 2557 0.424E-02 0.871E-01
RMM: 9 -0.154051081228E+04 0.14643E-01 -0.38969E-03 2531 0.348E-02 0.501E-01
RMM: 10 -0.154050820114E+04 0.26111E-02 -0.19505E-03 2479 0.281E-02 0.268E-01
RMM: 11 -0.154050751246E+04 0.68869E-03 -0.12711E-03 2493 0.225E-02 0.251E-01
RMM: 12 -0.154050713415E+04 0.37830E-03 -0.74681E-04 2462 0.182E-02 0.204E-01
RMM: 13 -0.154050663670E+04 0.49746E-03 -0.32582E-04 2417 0.125E-02 0.944E-02
RMM: 14 -0.154050656330E+04 0.73396E-04 -0.12637E-04 2361 0.743E-03 0.463E-02
RMM: 15 -0.154050654847E+04 0.14833E-04 -0.68022E-05 2109 0.469E-03 0.385E-02
RMM: 16 -0.154050653659E+04 0.11872E-04 -0.30767E-05 1672 0.328E-03 0.247E-02
RMM: 17 -0.154050652430E+04 0.12293E-04 -0.13002E-05 1367 0.228E-03 0.148E-02
RMM: 18 -0.154050652376E+04 0.54119E-06 -0.67899E-06 1365 0.163E-03
202 T= 1472. E= -.14728007E+04 F= -.15405065E+04 E0= -.15404624E+04 EK= 0.54610E+02 SP= 0.13E+02 SK= 0.17E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154023627129E+04 0.27025E+00 -0.18427E+00 2420 0.939E-01 0.724E-01
RMM: 2 -0.154028201877E+04 -0.45747E-01 -0.46889E-01 2921 0.357E-01 0.445E-01
RMM: 3 -0.154112857610E+04 -0.84656E+00 -0.11795E-01 2648 0.176E-01 0.510E+00
RMM: 4 -0.154045124108E+04 0.67734E+00 -0.49394E-02 2476 0.128E-01 0.351E+00
RMM: 5 -0.154047869346E+04 -0.27452E-01 -0.29054E-02 2579 0.961E-02 0.307E+00
RMM: 6 -0.154031210675E+04 0.16659E+00 -0.19588E-02 2573 0.754E-02 0.121E+00
RMM: 7 -0.154028886027E+04 0.23246E-01 -0.95734E-03 2528 0.577E-02 0.541E-01
RMM: 8 -0.154029661440E+04 -0.77541E-02 -0.54680E-03 2549 0.408E-02 0.706E-01
RMM: 9 -0.154029089439E+04 0.57200E-02 -0.33373E-03 2564 0.302E-02 0.515E-01
RMM: 10 -0.154028531226E+04 0.55821E-02 -0.17367E-03 2482 0.265E-02 0.271E-01
RMM: 11 -0.154028569264E+04 -0.38038E-03 -0.15073E-03 2571 0.232E-02 0.269E-01
RMM: 12 -0.154028522221E+04 0.47044E-03 -0.96363E-04 2510 0.198E-02 0.194E-01
RMM: 13 -0.154028459711E+04 0.62509E-03 -0.37841E-04 2419 0.134E-02 0.872E-02
RMM: 14 -0.154028451425E+04 0.82859E-04 -0.13184E-04 2375 0.757E-03 0.556E-02
RMM: 15 -0.154028449780E+04 0.16451E-04 -0.60470E-05 2055 0.459E-03 0.366E-02
RMM: 16 -0.154028448685E+04 0.10956E-04 -0.25149E-05 1580 0.311E-03 0.216E-02
RMM: 17 -0.154028448402E+04 0.28273E-05 -0.99559E-06 1365 0.205E-03
203 T= 1472. E= -.14727933E+04 F= -.15402845E+04 E0= -.15402405E+04 EK= 0.54620E+02 SP= 0.13E+02 SK= 0.21E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154052588723E+04 -0.24140E+00 -0.17972E+00 2420 0.922E-01 0.747E-01
RMM: 2 -0.154064896845E+04 -0.12308E+00 -0.47143E-01 2916 0.355E-01 0.191E+00
RMM: 3 -0.154083428955E+04 -0.18532E+00 -0.79754E-02 2706 0.153E-01 0.437E+00
RMM: 4 -0.154104847616E+04 -0.21419E+00 -0.86567E-02 2621 0.145E-01 0.404E+00
RMM: 5 -0.154098497094E+04 0.63505E-01 -0.57306E-02 2583 0.126E-01 0.334E+00
RMM: 6 -0.154058504789E+04 0.39992E+00 -0.24071E-02 2488 0.904E-02 0.869E-01
RMM: 7 -0.154057664392E+04 0.84040E-02 -0.14169E-02 2649 0.608E-02 0.472E-01
RMM: 8 -0.154058054806E+04 -0.39041E-02 -0.49416E-03 2516 0.404E-02 0.549E-01
RMM: 9 -0.154058452999E+04 -0.39819E-02 -0.38716E-03 2585 0.323E-02 0.657E-01
RMM: 10 -0.154057393735E+04 0.10593E-01 -0.17561E-03 2491 0.261E-02 0.230E-01
RMM: 11 -0.154057431234E+04 -0.37499E-03 -0.13200E-03 2533 0.224E-02 0.235E-01
RMM: 12 -0.154057382760E+04 0.48473E-03 -0.76539E-04 2480 0.181E-02 0.156E-01
RMM: 13 -0.154057347413E+04 0.35347E-03 -0.27667E-04 2417 0.115E-02 0.741E-02
RMM: 14 -0.154057344075E+04 0.33386E-04 -0.10068E-04 2363 0.640E-03 0.486E-02
RMM: 15 -0.154057342870E+04 0.12049E-04 -0.47375E-05 1886 0.416E-03 0.333E-02
RMM: 16 -0.154057341858E+04 0.10115E-04 -0.22483E-05 1496 0.304E-03 0.211E-02
RMM: 17 -0.154057341569E+04 0.28949E-05 -0.10936E-05 1364 0.211E-03
204 T= 1487. E= -.14728009E+04 F= -.15405734E+04 E0= -.15405324E+04 EK= 0.55152E+02 SP= 0.13E+02 SK= 0.25E-01
Information: wavefunction orthogonal band 1210 0.8766
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154118582927E+04 -0.61241E+00 -0.17495E+00 2420 0.916E-01 0.723E-01
RMM: 2 -0.154137834105E+04 -0.19251E+00 -0.46427E-01 2929 0.353E-01 0.247E+00
RMM: 3 -0.154136849232E+04 0.98487E-02 -0.74345E-02 2709 0.149E-01 0.325E+00
RMM: 4 -0.154176961837E+04 -0.40113E+00 -0.72567E-02 2586 0.136E-01 0.469E+00
RMM: 5 -0.154159134844E+04 0.17827E+00 -0.68719E-02 2684 0.130E-01 0.328E+00
RMM: 6 -0.154124742158E+04 0.34393E+00 -0.29023E-02 2509 0.100E-01 0.956E-01
RMM: 7 -0.154123758581E+04 0.98358E-02 -0.13756E-02 2614 0.621E-02 0.473E-01
RMM: 8 -0.154125379094E+04 -0.16205E-01 -0.74221E-03 2590 0.433E-02 0.899E-01
RMM: 9 -0.154123522399E+04 0.18567E-01 -0.37161E-03 2519 0.342E-02 0.430E-01
RMM: 10 -0.154123364410E+04 0.15799E-02 -0.18109E-03 2472 0.272E-02 0.286E-01
RMM: 11 -0.154123326543E+04 0.37867E-03 -0.11798E-03 2491 0.217E-02 0.207E-01
RMM: 12 -0.154123297302E+04 0.29241E-03 -0.76034E-04 2504 0.174E-02 0.143E-01
RMM: 13 -0.154123260687E+04 0.36615E-03 -0.29351E-04 2417 0.119E-02 0.701E-02
RMM: 14 -0.154123256307E+04 0.43802E-04 -0.11278E-04 2378 0.687E-03 0.475E-02
RMM: 15 -0.154123254264E+04 0.20427E-04 -0.51197E-05 1885 0.436E-03 0.306E-02
RMM: 16 -0.154123253685E+04 0.57944E-05 -0.23893E-05 1524 0.300E-03
205 T= 1511. E= -.14728329E+04 F= -.15412325E+04 E0= -.15411966E+04 EK= 0.56045E+02 SP= 0.12E+02 SK= 0.25E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154177795100E+04 -0.54541E+00 -0.17661E+00 2421 0.932E-01 0.755E-01
RMM: 2 -0.154188028081E+04 -0.10233E+00 -0.45389E-01 2921 0.355E-01 0.162E+00
RMM: 3 -0.154213265298E+04 -0.25237E+00 -0.85879E-02 2658 0.160E-01 0.408E+00
RMM: 4 -0.154320837198E+04 -0.10757E+01 -0.93438E-02 2564 0.153E-01 0.894E+00
RMM: 5 -0.154191231146E+04 0.12961E+01 -0.61750E-02 2548 0.148E-01 0.206E+00
RMM: 6 -0.154184040520E+04 0.71906E-01 -0.22150E-02 2496 0.984E-02 0.855E-01
RMM: 7 -0.154183058755E+04 0.98177E-02 -0.79721E-03 2499 0.550E-02 0.626E-01
RMM: 8 -0.154183340459E+04 -0.28170E-02 -0.52629E-03 2535 0.412E-02 0.608E-01
RMM: 9 -0.154183418134E+04 -0.77675E-03 -0.40832E-03 2606 0.318E-02 0.500E-01
RMM: 10 -0.154182759141E+04 0.65899E-02 -0.19806E-03 2513 0.253E-02 0.254E-01
RMM: 11 -0.154182809465E+04 -0.50324E-03 -0.13630E-03 2531 0.212E-02 0.248E-01
RMM: 12 -0.154182655747E+04 0.15372E-02 -0.94069E-04 2556 0.177E-02 0.178E-01
RMM: 13 -0.154182572148E+04 0.83599E-03 -0.35677E-04 2420 0.129E-02 0.846E-02
RMM: 14 -0.154182567544E+04 0.46043E-04 -0.14391E-04 2379 0.802E-03 0.580E-02
RMM: 15 -0.154182564597E+04 0.29471E-04 -0.60836E-05 2084 0.488E-03 0.345E-02
RMM: 16 -0.154182563568E+04 0.10289E-04 -0.25480E-05 1597 0.315E-03 0.242E-02
RMM: 17 -0.154182563212E+04 0.35626E-05 -0.10923E-05 1364 0.212E-03
206 T= 1533. E= -.14728589E+04 F= -.15418256E+04 E0= -.15417931E+04 EK= 0.56872E+02 SP= 0.12E+02 SK= 0.21E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154191001306E+04 -0.84377E-01 -0.19385E+00 2420 0.976E-01 0.786E-01
RMM: 2 -0.154205836473E+04 -0.14835E+00 -0.48702E-01 2911 0.371E-01 0.214E+00
RMM: 3 -0.154227905610E+04 -0.22069E+00 -0.91486E-02 2679 0.163E-01 0.471E+00
RMM: 4 -0.154294785779E+04 -0.66880E+00 -0.94675E-02 2571 0.159E-01 0.719E+00
RMM: 5 -0.154221109674E+04 0.73676E+00 -0.71998E-02 2599 0.147E-01 0.267E+00
RMM: 6 -0.154197380129E+04 0.23730E+00 -0.24983E-02 2463 0.990E-02 0.829E-01
RMM: 7 -0.154197403244E+04 -0.23116E-03 -0.11846E-02 2602 0.595E-02 0.697E-01
RMM: 8 -0.154197758908E+04 -0.35566E-02 -0.65170E-03 2527 0.431E-02 0.875E-01
RMM: 9 -0.154196510753E+04 0.12482E-01 -0.34730E-03 2491 0.361E-02 0.417E-01
RMM: 10 -0.154196294304E+04 0.21645E-02 -0.18906E-03 2475 0.267E-02 0.276E-01
RMM: 11 -0.154196305587E+04 -0.11283E-03 -0.13987E-03 2511 0.228E-02 0.255E-01
RMM: 12 -0.154196216374E+04 0.89213E-03 -0.89616E-04 2487 0.194E-02 0.171E-01
RMM: 13 -0.154196154876E+04 0.61498E-03 -0.36732E-04 2419 0.131E-02 0.998E-02
RMM: 14 -0.154196142833E+04 0.12043E-03 -0.14489E-04 2373 0.788E-03 0.713E-02
RMM: 15 -0.154196136574E+04 0.62590E-04 -0.74285E-05 2266 0.527E-03 0.415E-02
RMM: 16 -0.154196134304E+04 0.22693E-04 -0.35693E-05 1694 0.365E-03 0.230E-02
RMM: 17 -0.154196134022E+04 0.28208E-05 -0.18804E-05 1406 0.267E-03
207 T= 1543. E= -.14728514E+04 F= -.15419613E+04 E0= -.15419269E+04 EK= 0.57247E+02 SP= 0.12E+02 SK= 0.16E-01
Information: wavefunction orthogonal band 1210 0.8988
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154166552539E+04 0.29582E+00 -0.20227E+00 2420 0.101E+00 0.766E-01
RMM: 2 -0.154179130632E+04 -0.12578E+00 -0.48759E-01 2906 0.378E-01 0.172E+00
RMM: 3 -0.154210503422E+04 -0.31373E+00 -0.95139E-02 2763 0.163E-01 0.533E+00
RMM: 4 -0.154202177944E+04 0.83255E-01 -0.77606E-02 2577 0.144E-01 0.257E+00
RMM: 5 -0.154177886325E+04 0.24292E+00 -0.32883E-02 2470 0.110E-01 0.156E+00
RMM: 6 -0.154177174163E+04 0.71216E-02 -0.15603E-02 2623 0.634E-02 0.165E+00
RMM: 7 -0.154172234995E+04 0.49392E-01 -0.93490E-03 2558 0.522E-02 0.507E-01
RMM: 8 -0.154173115168E+04 -0.88017E-02 -0.56575E-03 2573 0.397E-02 0.808E-01
RMM: 9 -0.154172246226E+04 0.86894E-02 -0.40169E-03 2599 0.341E-02 0.475E-01
RMM: 10 -0.154171766356E+04 0.47987E-02 -0.19306E-03 2507 0.264E-02 0.293E-01
RMM: 11 -0.154171707907E+04 0.58450E-03 -0.15372E-03 2544 0.245E-02 0.226E-01
RMM: 12 -0.154171673889E+04 0.34018E-03 -0.92618E-04 2466 0.201E-02 0.170E-01
RMM: 13 -0.154171632759E+04 0.41129E-03 -0.35662E-04 2422 0.132E-02 0.998E-02
RMM: 14 -0.154171624981E+04 0.77781E-04 -0.12754E-04 2349 0.753E-03 0.569E-02
RMM: 15 -0.154171622993E+04 0.19878E-04 -0.62548E-05 2135 0.478E-03 0.403E-02
RMM: 16 -0.154171621477E+04 0.15159E-04 -0.28098E-05 1617 0.335E-03 0.263E-02
RMM: 17 -0.154171621076E+04 0.40173E-05 -0.14251E-05 1365 0.240E-03
208 T= 1543. E= -.14728097E+04 F= -.15417162E+04 E0= -.15416734E+04 EK= 0.57236E+02 SP= 0.12E+02 SK= 0.10E-01
Information: wavefunction orthogonal band 1207 0.8841
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154152575918E+04 0.19046E+00 -0.19252E+00 2420 0.992E-01 0.711E-01
RMM: 2 -0.154192318656E+04 -0.39743E+00 -0.48438E-01 2894 0.374E-01 0.374E+00
RMM: 3 -0.154166822616E+04 0.25496E+00 -0.89641E-02 2685 0.164E-01 0.264E+00
RMM: 4 -0.154226469029E+04 -0.59646E+00 -0.68343E-02 2651 0.129E-01 0.589E+00
RMM: 5 -0.154176809199E+04 0.49660E+00 -0.62384E-02 2620 0.133E-01 0.333E+00
RMM: 6 -0.154157863086E+04 0.18946E+00 -0.21711E-02 2485 0.961E-02 0.532E-01
RMM: 7 -0.154157859927E+04 0.31589E-04 -0.93856E-03 2629 0.519E-02 0.505E-01
RMM: 8 -0.154159928737E+04 -0.20688E-01 -0.68446E-03 2591 0.409E-02 0.800E-01
RMM: 9 -0.154157798963E+04 0.21298E-01 -0.40854E-03 2549 0.345E-02 0.422E-01
RMM: 10 -0.154157544714E+04 0.25425E-02 -0.18848E-03 2460 0.282E-02 0.271E-01
RMM: 11 -0.154157587026E+04 -0.42312E-03 -0.12462E-03 2483 0.224E-02 0.269E-01
RMM: 12 -0.154157512988E+04 0.74038E-03 -0.70749E-04 2477 0.171E-02 0.135E-01
RMM: 13 -0.154157462018E+04 0.50970E-03 -0.27690E-04 2413 0.108E-02 0.861E-02
RMM: 14 -0.154157447888E+04 0.14131E-03 -0.12529E-04 2361 0.710E-03 0.629E-02
RMM: 15 -0.154157444406E+04 0.34816E-04 -0.56450E-05 2030 0.468E-03 0.404E-02
RMM: 16 -0.154157440839E+04 0.35664E-04 -0.28667E-05 1621 0.330E-03 0.272E-02
RMM: 17 -0.154157440499E+04 0.34011E-05 -0.15172E-05 1365 0.240E-03
209 T= 1544. E= -.14727818E+04 F= -.15415744E+04 E0= -.15415225E+04 EK= 0.57274E+02 SP= 0.12E+02 SK= 0.59E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154175984419E+04 -0.18544E+00 -0.17849E+00 2420 0.955E-01 0.693E-01
RMM: 2 -0.154257190444E+04 -0.81206E+00 -0.49607E-01 2884 0.368E-01 0.538E+00
RMM: 3 -0.154186565870E+04 0.70625E+00 -0.96558E-02 2555 0.178E-01 0.228E+00
RMM: 4 -0.154229250719E+04 -0.42685E+00 -0.63966E-02 2659 0.128E-01 0.545E+00
RMM: 5 -0.154205063068E+04 0.24188E+00 -0.67680E-02 2679 0.129E-01 0.306E+00
RMM: 6 -0.154181169622E+04 0.23893E+00 -0.22488E-02 2475 0.946E-02 0.625E-01
RMM: 7 -0.154181106571E+04 0.63051E-03 -0.93408E-03 2615 0.522E-02 0.469E-01
RMM: 8 -0.154182159808E+04 -0.10532E-01 -0.51329E-03 2556 0.382E-02 0.606E-01
RMM: 9 -0.154181540508E+04 0.61930E-02 -0.39757E-03 2593 0.315E-02 0.615E-01
RMM: 10 -0.154180753795E+04 0.78671E-02 -0.21728E-03 2510 0.280E-02 0.270E-01
RMM: 11 -0.154180764037E+04 -0.10242E-03 -0.13900E-03 2511 0.231E-02 0.223E-01
RMM: 12 -0.154180676405E+04 0.87631E-03 -0.61022E-04 2439 0.167E-02 0.156E-01
RMM: 13 -0.154180647201E+04 0.29204E-03 -0.24754E-04 2410 0.110E-02 0.765E-02
RMM: 14 -0.154180643732E+04 0.34691E-04 -0.96141E-05 2322 0.652E-03 0.498E-02
RMM: 15 -0.154180642001E+04 0.17313E-04 -0.46144E-05 1889 0.423E-03 0.398E-02
RMM: 16 -0.154180639859E+04 0.21411E-04 -0.27586E-05 1593 0.317E-03 0.306E-02
RMM: 17 -0.154180639392E+04 0.46718E-05 -0.15717E-05 1370 0.245E-03
210 T= 1552. E= -.14728072E+04 F= -.15418064E+04 E0= -.15417520E+04 EK= 0.57591E+02 SP= 0.11E+02 SK= 0.25E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154209474453E+04 -0.28835E+00 -0.18061E+00 2421 0.957E-01 0.710E-01
RMM: 2 -0.154214595658E+04 -0.51212E-01 -0.45612E-01 2927 0.355E-01 0.659E-01
RMM: 3 -0.154355807191E+04 -0.14121E+01 -0.11968E-01 2638 0.180E-01 0.965E+00
RMM: 4 -0.154238376520E+04 0.11743E+01 -0.64701E-02 2503 0.150E-01 0.238E+00
RMM: 5 -0.154230479064E+04 0.78975E-01 -0.32574E-02 2565 0.108E-01 0.287E+00
RMM: 6 -0.154215819183E+04 0.14660E+00 -0.19397E-02 2529 0.766E-02 0.104E+00
RMM: 7 -0.154214889794E+04 0.92939E-02 -0.12007E-02 2595 0.605E-02 0.502E-01
RMM: 8 -0.154216674369E+04 -0.17846E-01 -0.67680E-03 2563 0.432E-02 0.726E-01
RMM: 9 -0.154214842277E+04 0.18321E-01 -0.39126E-03 2538 0.324E-02 0.549E-01
RMM: 10 -0.154214372164E+04 0.47011E-02 -0.19932E-03 2496 0.276E-02 0.266E-01
RMM: 11 -0.154214435000E+04 -0.62836E-03 -0.12851E-03 2513 0.217E-02 0.265E-01
RMM: 12 -0.154214353699E+04 0.81301E-03 -0.13316E-03 2642 0.204E-02 0.185E-01
RMM: 13 -0.154214270253E+04 0.83446E-03 -0.50426E-04 2429 0.150E-02 0.906E-02
RMM: 14 -0.154214262053E+04 0.82004E-04 -0.15609E-04 2395 0.827E-03 0.619E-02
RMM: 15 -0.154214257699E+04 0.43539E-04 -0.70078E-05 2165 0.495E-03 0.405E-02
RMM: 16 -0.154214256281E+04 0.14173E-04 -0.33061E-05 1681 0.333E-03 0.259E-02
RMM: 17 -0.154214256004E+04 0.27706E-05 -0.16464E-05 1384 0.250E-03
211 T= 1563. E= -.14728287E+04 F= -.15421426E+04 E0= -.15420922E+04 EK= 0.57967E+02 SP= 0.11E+02 SK= 0.34E-03
Information: wavefunction orthogonal band 1210 0.8890
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154225040832E+04 -0.10785E+00 -0.19312E+00 2420 0.987E-01 0.781E-01
RMM: 2 -0.154234715170E+04 -0.96743E-01 -0.47044E-01 2910 0.364E-01 0.158E+00
RMM: 3 -0.154272896301E+04 -0.38181E+00 -0.91582E-02 2729 0.161E-01 0.534E+00
RMM: 4 -0.154284404065E+04 -0.11508E+00 -0.73969E-02 2594 0.141E-01 0.417E+00
RMM: 5 -0.154256463133E+04 0.27941E+00 -0.46457E-02 2557 0.119E-01 0.327E+00
RMM: 6 -0.154231261566E+04 0.25202E+00 -0.25005E-02 2526 0.906E-02 0.938E-01
RMM: 7 -0.154230570602E+04 0.69096E-02 -0.11384E-02 2571 0.610E-02 0.538E-01
RMM: 8 -0.154232691348E+04 -0.21207E-01 -0.72233E-03 2591 0.425E-02 0.890E-01
RMM: 9 -0.154230396156E+04 0.22952E-01 -0.40129E-03 2526 0.352E-02 0.464E-01
RMM: 10 -0.154230216983E+04 0.17917E-02 -0.27075E-03 2586 0.291E-02 0.262E-01
RMM: 11 -0.154230152120E+04 0.64864E-03 -0.14881E-03 2507 0.236E-02 0.255E-01
RMM: 12 -0.154230051076E+04 0.10104E-02 -0.94899E-04 2482 0.199E-02 0.181E-01
RMM: 13 -0.154230009487E+04 0.41589E-03 -0.37356E-04 2424 0.137E-02 0.104E-01
RMM: 14 -0.154229999494E+04 0.99931E-04 -0.12849E-04 2324 0.774E-03 0.512E-02
RMM: 15 -0.154229998125E+04 0.13690E-04 -0.54048E-05 1999 0.465E-03 0.321E-02
RMM: 16 -0.154229998150E+04 -0.25510E-06 -0.27586E-05 1600 0.317E-03
212 T= 1567. E= -.14728359E+04 F= -.15423000E+04 E0= -.15422542E+04 EK= 0.58120E+02 SP= 0.11E+02 SK= 0.29E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154218228890E+04 0.11769E+00 -0.19479E+00 2420 0.993E-01 0.801E-01
RMM: 2 -0.154239721040E+04 -0.21492E+00 -0.47738E-01 2903 0.366E-01 0.236E+00
RMM: 3 -0.154243710957E+04 -0.39899E-01 -0.89158E-02 2662 0.163E-01 0.354E+00
RMM: 4 -0.154330512483E+04 -0.86802E+00 -0.83579E-02 2588 0.145E-01 0.784E+00
RMM: 5 -0.154251875764E+04 0.78637E+00 -0.81246E-02 2656 0.151E-01 0.349E+00
RMM: 6 -0.154224967486E+04 0.26908E+00 -0.31634E-02 2499 0.111E-01 0.109E+00
RMM: 7 -0.154223741037E+04 0.12264E-01 -0.12281E-02 2504 0.667E-02 0.446E-01
RMM: 8 -0.154228472699E+04 -0.47317E-01 -0.10099E-02 2610 0.478E-02 0.107E+00
RMM: 9 -0.154223623030E+04 0.48497E-01 -0.56339E-03 2548 0.406E-02 0.513E-01
RMM: 10 -0.154223558550E+04 0.64480E-03 -0.34565E-03 2590 0.319E-02 0.320E-01
RMM: 11 -0.154223430194E+04 0.12836E-02 -0.15398E-03 2440 0.255E-02 0.251E-01
RMM: 12 -0.154223341367E+04 0.88826E-03 -0.87513E-04 2436 0.199E-02 0.171E-01
RMM: 13 -0.154223303384E+04 0.37984E-03 -0.33880E-04 2413 0.132E-02 0.927E-02
RMM: 14 -0.154223295110E+04 0.82737E-04 -0.13154E-04 2362 0.747E-03 0.610E-02
RMM: 15 -0.154223292353E+04 0.27568E-04 -0.55610E-05 2012 0.472E-03 0.302E-02
RMM: 16 -0.154223292187E+04 0.16590E-05 -0.29792E-05 1652 0.318E-03
213 T= 1563. E= -.14728335E+04 F= -.15422329E+04 E0= -.15421892E+04 EK= 0.57994E+02 SP= 0.11E+02 SK= 0.28E-02
Information: wavefunction orthogonal band 1209 0.8997
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154191198629E+04 0.32094E+00 -0.18805E+00 2420 0.985E-01 0.753E-01
RMM: 2 -0.154199682495E+04 -0.84839E-01 -0.46887E-01 2913 0.362E-01 0.152E+00
RMM: 3 -0.154247519316E+04 -0.47837E+00 -0.90108E-02 2673 0.161E-01 0.594E+00
RMM: 4 -0.154210149026E+04 0.37370E+00 -0.47534E-02 2484 0.132E-01 0.201E+00
RMM: 5 -0.154207022493E+04 0.31265E-01 -0.27001E-02 2496 0.971E-02 0.222E+00
RMM: 6 -0.154202383221E+04 0.46393E-01 -0.15559E-02 2565 0.651E-02 0.148E+00
RMM: 7 -0.154196446211E+04 0.59370E-01 -0.68119E-03 2471 0.524E-02 0.448E-01
RMM: 8 -0.154196645791E+04 -0.19958E-02 -0.33372E-03 2523 0.346E-02 0.478E-01
RMM: 9 -0.154196778636E+04 -0.13285E-02 -0.23714E-03 2534 0.277E-02 0.518E-01
RMM: 10 -0.154196653912E+04 0.12472E-02 -0.17524E-03 2590 0.218E-02 0.368E-01
RMM: 11 -0.154196495461E+04 0.15845E-02 -0.18175E-03 2683 0.231E-02 0.291E-01
RMM: 12 -0.154196336395E+04 0.15907E-02 -0.11184E-03 2577 0.202E-02 0.186E-01
RMM: 13 -0.154196253902E+04 0.82493E-03 -0.36153E-04 2422 0.129E-02 0.987E-02
RMM: 14 -0.154196242639E+04 0.11263E-03 -0.11947E-04 2328 0.738E-03 0.513E-02
RMM: 15 -0.154196240960E+04 0.16790E-04 -0.45290E-05 1895 0.438E-03 0.341E-02
RMM: 16 -0.154196241450E+04 -0.48911E-05 -0.26635E-05 1588 0.313E-03
214 T= 1552. E= -.14728455E+04 F= -.15419624E+04 E0= -.15419189E+04 EK= 0.57590E+02 SP= 0.12E+02 SK= 0.72E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154131174292E+04 0.65067E+00 -0.19376E+00 2420 0.100E+00 0.734E-01
RMM: 2 -0.154167892222E+04 -0.36718E+00 -0.51852E-01 2911 0.375E-01 0.349E+00
RMM: 3 -0.154144255774E+04 0.23636E+00 -0.85811E-02 2607 0.165E-01 0.247E+00
RMM: 4 -0.154224053673E+04 -0.79798E+00 -0.73821E-02 2584 0.138E-01 0.712E+00
RMM: 5 -0.154161964063E+04 0.62090E+00 -0.72616E-02 2659 0.139E-01 0.268E+00
RMM: 6 -0.154136992806E+04 0.24971E+00 -0.23703E-02 2462 0.988E-02 0.703E-01
RMM: 7 -0.154137164313E+04 -0.17151E-02 -0.10360E-02 2611 0.552E-02 0.529E-01
RMM: 8 -0.154139236881E+04 -0.20726E-01 -0.71990E-03 2576 0.422E-02 0.910E-01
RMM: 9 -0.154136722328E+04 0.25146E-01 -0.41419E-03 2534 0.358E-02 0.478E-01
RMM: 10 -0.154136678711E+04 0.43617E-03 -0.21367E-03 2495 0.284E-02 0.294E-01
RMM: 11 -0.154136601276E+04 0.77435E-03 -0.14377E-03 2484 0.239E-02 0.239E-01
RMM: 12 -0.154136496414E+04 0.10486E-02 -0.81438E-04 2466 0.189E-02 0.191E-01
RMM: 13 -0.154136462304E+04 0.34110E-03 -0.33944E-04 2415 0.129E-02 0.967E-02
RMM: 14 -0.154136454489E+04 0.78153E-04 -0.13064E-04 2335 0.776E-03 0.544E-02
RMM: 15 -0.154136448860E+04 0.56288E-04 -0.60440E-05 2065 0.480E-03 0.353E-02
RMM: 16 -0.154136447943E+04 0.91679E-05 -0.27506E-05 1603 0.326E-03
215 T= 1531. E= -.14728589E+04 F= -.15413645E+04 E0= -.15413193E+04 EK= 0.56809E+02 SP= 0.12E+02 SK= 0.12E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154030789708E+04 0.10566E+01 -0.20693E+00 2420 0.105E+00 0.733E-01
RMM: 2 -0.154133780635E+04 -0.10299E+01 -0.54960E-01 2870 0.398E-01 0.596E+00
RMM: 3 -0.154041818834E+04 0.91962E+00 -0.10894E-01 2526 0.190E-01 0.225E+00
RMM: 4 -0.154092574667E+04 -0.50756E+00 -0.73369E-02 2659 0.138E-01 0.583E+00
RMM: 5 -0.154060780206E+04 0.31794E+00 -0.73678E-02 2663 0.133E-01 0.299E+00
RMM: 6 -0.154036752561E+04 0.24028E+00 -0.25182E-02 2471 0.100E-01 0.750E-01
RMM: 7 -0.154036196309E+04 0.55625E-02 -0.10075E-02 2565 0.554E-02 0.509E-01
RMM: 8 -0.154036352358E+04 -0.15605E-02 -0.57956E-03 2538 0.423E-02 0.628E-01
RMM: 9 -0.154037026031E+04 -0.67367E-02 -0.48624E-03 2575 0.390E-02 0.594E-01
RMM: 10 -0.154036882739E+04 0.14329E-02 -0.38681E-03 2650 0.307E-02 0.493E-01
RMM: 11 -0.154036163420E+04 0.71932E-02 -0.26884E-03 2627 0.278E-02 0.284E-01
RMM: 12 -0.154035860720E+04 0.30270E-02 -0.10091E-03 2447 0.212E-02 0.131E-01
RMM: 13 -0.154035850905E+04 0.98156E-04 -0.37731E-04 2416 0.133E-02 0.941E-02
RMM: 14 -0.154035844371E+04 0.65335E-04 -0.13392E-04 2389 0.757E-03 0.583E-02
RMM: 15 -0.154035838053E+04 0.63186E-04 -0.69410E-05 2142 0.510E-03 0.394E-02
RMM: 16 -0.154035836510E+04 0.15428E-04 -0.46794E-05 1882 0.405E-03 0.311E-02
RMM: 17 -0.154035836046E+04 0.46336E-05 -0.25951E-05 1530 0.306E-03
216 T= 1500. E= -.14728340E+04 F= -.15403584E+04 E0= -.15403082E+04 EK= 0.55633E+02 SP= 0.12E+02 SK= 0.14E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.153922390356E+04 0.11345E+01 -0.22319E+00 2421 0.109E+00 0.861E-01
RMM: 2 -0.153959978172E+04 -0.37588E+00 -0.51613E-01 2881 0.403E-01 0.367E+00
RMM: 3 -0.153935821850E+04 0.24156E+00 -0.97786E-02 2599 0.176E-01 0.211E+00
RMM: 4 -0.154119166970E+04 -0.18335E+01 -0.12724E-01 2637 0.162E-01 0.943E+00
RMM: 5 -0.153948275843E+04 0.17089E+01 -0.67341E-02 2547 0.148E-01 0.312E+00
RMM: 6 -0.153928773620E+04 0.19502E+00 -0.42190E-02 2579 0.120E-01 0.924E-01
RMM: 7 -0.153928204343E+04 0.56928E-02 -0.15289E-02 2530 0.714E-02 0.709E-01
RMM: 8 -0.153929815957E+04 -0.16116E-01 -0.97779E-03 2541 0.547E-02 0.993E-01
RMM: 9 -0.153929209016E+04 0.60694E-02 -0.62274E-03 2541 0.430E-02 0.615E-01
RMM: 10 -0.153927826331E+04 0.13827E-01 -0.35861E-03 2517 0.340E-02 0.344E-01
RMM: 11 -0.153927662171E+04 0.16416E-02 -0.20286E-03 2475 0.284E-02 0.272E-01
RMM: 12 -0.153927524769E+04 0.13740E-02 -0.98620E-04 2436 0.214E-02 0.146E-01
RMM: 13 -0.153927503155E+04 0.21614E-03 -0.38461E-04 2417 0.134E-02 0.108E-01
RMM: 14 -0.153927494865E+04 0.82892E-04 -0.14871E-04 2394 0.796E-03 0.672E-02
RMM: 15 -0.153927490581E+04 0.42841E-04 -0.62212E-05 2032 0.490E-03 0.313E-02
RMM: 16 -0.153927489496E+04 0.10853E-04 -0.31778E-05 1646 0.327E-03 0.226E-02
RMM: 17 -0.153927489493E+04 0.29468E-07 -0.13305E-05 1369 0.228E-03
217 T= 1466. E= -.14727984E+04 F= -.15392749E+04 E0= -.15392188E+04 EK= 0.54394E+02 SP= 0.12E+02 SK= 0.11E-01
Information: wavefunction orthogonal band 1210 0.8562
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.153862249382E+04 0.65240E+00 -0.22217E+00 2420 0.110E+00 0.803E-01
RMM: 2 -0.153885412738E+04 -0.23163E+00 -0.46396E-01 2861 0.394E-01 0.262E+00
RMM: 3 -0.153880737465E+04 0.46753E-01 -0.90520E-02 2699 0.165E-01 0.305E+00
RMM: 4 -0.153972017547E+04 -0.91280E+00 -0.78849E-02 2593 0.143E-01 0.759E+00
RMM: 5 -0.153892487922E+04 0.79530E+00 -0.70832E-02 2613 0.145E-01 0.367E+00
RMM: 6 -0.153867595469E+04 0.24892E+00 -0.27755E-02 2491 0.107E-01 0.614E-01
RMM: 7 -0.153867453490E+04 0.14198E-02 -0.96927E-03 2496 0.617E-02 0.592E-01
RMM: 8 -0.153868760335E+04 -0.13068E-01 -0.72197E-03 2550 0.477E-02 0.809E-01
RMM: 9 -0.153868199323E+04 0.56101E-02 -0.50922E-03 2573 0.371E-02 0.533E-01
RMM: 10 -0.153867926632E+04 0.27269E-02 -0.49471E-03 2700 0.346E-02 0.407E-01
RMM: 11 -0.153867328516E+04 0.59812E-02 -0.26873E-03 2576 0.295E-02 0.313E-01
RMM: 12 -0.153867165489E+04 0.16303E-02 -0.11492E-03 2452 0.225E-02 0.221E-01
RMM: 13 -0.153867062983E+04 0.10251E-02 -0.44833E-04 2410 0.142E-02 0.101E-01
RMM: 14 -0.153867050755E+04 0.12227E-03 -0.15533E-04 2384 0.819E-03 0.685E-02
RMM: 15 -0.153867045903E+04 0.48519E-04 -0.68862E-05 2119 0.496E-03 0.367E-02
RMM: 16 -0.153867045370E+04 0.53349E-05 -0.33916E-05 1681 0.349E-03
218 T= 1446. E= -.14727751E+04 F= -.15386705E+04 E0= -.15386117E+04 EK= 0.53655E+02 SP= 0.12E+02 SK= 0.69E-02
Information: wavefunction orthogonal band 1207 0.8921
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.153883919950E+04 -0.16874E+00 -0.21192E+00 2420 0.106E+00 0.731E-01
RMM: 2 -0.153893882817E+04 -0.99629E-01 -0.45167E-01 2883 0.380E-01 0.131E+00
RMM: 3 -0.153921147110E+04 -0.27264E+00 -0.92098E-02 2686 0.162E-01 0.391E+00
RMM: 4 -0.153929415828E+04 -0.82687E-01 -0.56175E-02 2508 0.132E-01 0.504E+00
RMM: 5 -0.153926212697E+04 0.32031E-01 -0.42398E-02 2548 0.112E-01 0.488E+00
RMM: 6 -0.153889201882E+04 0.37011E+00 -0.25006E-02 2525 0.100E-01 0.757E-01
RMM: 7 -0.153888826934E+04 0.37495E-02 -0.84719E-03 2468 0.633E-02 0.577E-01
RMM: 8 -0.153888875318E+04 -0.48383E-03 -0.51430E-03 2509 0.434E-02 0.508E-01
RMM: 9 -0.153889859422E+04 -0.98410E-02 -0.52500E-03 2612 0.397E-02 0.694E-01
RMM: 10 -0.153889837120E+04 0.22302E-03 -0.50369E-03 2696 0.343E-02 0.520E-01
RMM: 11 -0.153888960882E+04 0.87624E-02 -0.35814E-03 2700 0.308E-02 0.323E-01
RMM: 12 -0.153888672911E+04 0.28797E-02 -0.13877E-03 2463 0.234E-02 0.246E-01
RMM: 13 -0.153888552659E+04 0.12025E-02 -0.53946E-04 2417 0.155E-02 0.120E-01
RMM: 14 -0.153888529186E+04 0.23472E-03 -0.19721E-04 2399 0.919E-03 0.721E-02
RMM: 15 -0.153888521703E+04 0.74829E-04 -0.77587E-05 2245 0.564E-03 0.397E-02
RMM: 16 -0.153888520888E+04 0.81576E-05 -0.35342E-05 1701 0.363E-03
219 T= 1449. E= -.14727865E+04 F= -.15388852E+04 E0= -.15388277E+04 EK= 0.53750E+02 SP= 0.12E+02 SK= 0.29E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.153969497539E+04 -0.80976E+00 -0.19642E+00 2420 0.103E+00 0.763E-01
RMM: 2 -0.154006513966E+04 -0.37016E+00 -0.43751E-01 2871 0.368E-01 0.461E+00
RMM: 3 -0.153980654661E+04 0.25859E+00 -0.80676E-02 2637 0.160E-01 0.240E+00
RMM: 4 -0.154026391092E+04 -0.45736E+00 -0.67214E-02 2557 0.140E-01 0.460E+00
RMM: 5 -0.153988201922E+04 0.38189E+00 -0.38859E-02 2526 0.109E-01 0.215E+00
RMM: 6 -0.153975873367E+04 0.12329E+00 -0.18416E-02 2491 0.797E-02 0.859E-01
RMM: 7 -0.153974203027E+04 0.16703E-01 -0.64093E-03 2464 0.517E-02 0.566E-01
RMM: 8 -0.153974561373E+04 -0.35835E-02 -0.54417E-03 2563 0.425E-02 0.632E-01
RMM: 9 -0.153974912513E+04 -0.35114E-02 -0.41710E-03 2581 0.342E-02 0.674E-01
RMM: 10 -0.153974074511E+04 0.83800E-02 -0.31542E-03 2603 0.322E-02 0.369E-01
RMM: 11 -0.153973915409E+04 0.15910E-02 -0.16445E-03 2478 0.262E-02 0.239E-01
RMM: 12 -0.153973861570E+04 0.53839E-03 -0.86552E-04 2451 0.187E-02 0.166E-01
RMM: 13 -0.153973807818E+04 0.53752E-03 -0.33498E-04 2410 0.122E-02 0.123E-01
RMM: 14 -0.153973775184E+04 0.32634E-03 -0.11130E-04 2308 0.720E-03 0.528E-02
RMM: 15 -0.153973773463E+04 0.17211E-04 -0.41281E-05 1791 0.421E-03 0.334E-02
RMM: 16 -0.153973772187E+04 0.12759E-04 -0.21748E-05 1484 0.289E-03 0.245E-02
RMM: 17 -0.153973771829E+04 0.35821E-05 -0.10972E-05 1367 0.216E-03
220 T= 1469. E= -.14728377E+04 F= -.15397377E+04 E0= -.15396836E+04 EK= 0.54487E+02 SP= 0.12E+02 SK= 0.98E-03
Information: wavefunction orthogonal band 1210 0.8808
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154056008203E+04 -0.82236E+00 -0.19723E+00 2420 0.103E+00 0.827E-01
RMM: 2 -0.154061915063E+04 -0.59069E-01 -0.42867E-01 2882 0.367E-01 0.129E+00
RMM: 3 -0.154146945371E+04 -0.85030E+00 -0.11182E-01 2579 0.183E-01 0.740E+00
RMM: 4 -0.154124196512E+04 0.22749E+00 -0.83910E-02 2537 0.159E-01 0.657E+00
RMM: 5 -0.154096638329E+04 0.27558E+00 -0.65650E-02 2570 0.145E-01 0.320E+00
RMM: 6 -0.154061839477E+04 0.34799E+00 -0.23424E-02 2487 0.978E-02 0.928E-01
RMM: 7 -0.154060779028E+04 0.10604E-01 -0.10316E-02 2482 0.640E-02 0.567E-01
RMM: 8 -0.154060899226E+04 -0.12020E-02 -0.56960E-03 2520 0.442E-02 0.422E-01
RMM: 9 -0.154063263071E+04 -0.23638E-01 -0.62823E-03 2683 0.362E-02 0.707E-01
RMM: 10 -0.154060673241E+04 0.25898E-01 -0.38584E-03 2618 0.319E-02 0.458E-01
RMM: 11 -0.154060649073E+04 0.24168E-03 -0.28824E-03 2670 0.294E-02 0.280E-01
RMM: 12 -0.154060500229E+04 0.14884E-02 -0.13951E-03 2484 0.237E-02 0.212E-01
RMM: 13 -0.154060427004E+04 0.73224E-03 -0.57038E-04 2420 0.167E-02 0.113E-01
RMM: 14 -0.154060412921E+04 0.14083E-03 -0.17144E-04 2361 0.920E-03 0.620E-02
RMM: 15 -0.154060411202E+04 0.17193E-04 -0.64490E-05 2177 0.522E-03 0.438E-02
RMM: 16 -0.154060409481E+04 0.17215E-04 -0.33331E-05 1710 0.355E-03 0.336E-02
RMM: 17 -0.154060408474E+04 0.10065E-04 -0.14622E-05 1376 0.253E-03 0.188E-02
RMM: 18 -0.154060408395E+04 0.79276E-06 -0.71418E-06 1366 0.175E-03
221 T= 1491. E= -.14728593E+04 F= -.15406041E+04 E0= -.15405540E+04 EK= 0.55294E+02 SP= 0.12E+02 SK= 0.40E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154109983028E+04 -0.49575E+00 -0.22344E+00 2421 0.111E+00 0.896E-01
RMM: 2 -0.154129404648E+04 -0.19422E+00 -0.46953E-01 2845 0.390E-01 0.277E+00
RMM: 3 -0.154143844037E+04 -0.14439E+00 -0.10156E-01 2694 0.171E-01 0.449E+00
RMM: 4 -0.154275261926E+04 -0.13142E+01 -0.12211E-01 2610 0.175E-01 0.913E+00
RMM: 5 -0.154130249812E+04 0.14501E+01 -0.85741E-02 2579 0.162E-01 0.186E+00
RMM: 6 -0.154117889995E+04 0.12360E+00 -0.25879E-02 2472 0.100E-01 0.995E-01
RMM: 7 -0.154116535480E+04 0.13545E-01 -0.13760E-02 2544 0.668E-02 0.838E-01
RMM: 8 -0.154117334829E+04 -0.79935E-02 -0.95369E-03 2553 0.513E-02 0.114E+00
RMM: 9 -0.154115439768E+04 0.18951E-01 -0.59672E-03 2526 0.462E-02 0.526E-01
RMM: 10 -0.154115253891E+04 0.18588E-02 -0.34149E-03 2496 0.361E-02 0.393E-01
RMM: 11 -0.154115205304E+04 0.48586E-03 -0.23741E-03 2507 0.294E-02 0.315E-01
RMM: 12 -0.154114929139E+04 0.27617E-02 -0.13854E-03 2475 0.242E-02 0.236E-01
RMM: 13 -0.154114879891E+04 0.49248E-03 -0.60583E-04 2423 0.170E-02 0.138E-01
RMM: 14 -0.154114850104E+04 0.29786E-03 -0.19354E-04 2367 0.963E-03 0.758E-02
RMM: 15 -0.154114845674E+04 0.44309E-04 -0.78818E-05 2266 0.541E-03 0.484E-02
RMM: 16 -0.154114843734E+04 0.19396E-04 -0.39209E-05 1735 0.369E-03 0.315E-02
RMM: 17 -0.154114843825E+04 -0.90955E-06 -0.24118E-05 1504 0.290E-03
222 T= 1505. E= -.14728300E+04 F= -.15411484E+04 E0= -.15411016E+04 EK= 0.55839E+02 SP= 0.12E+02 SK= 0.36E-03
Information: wavefunction orthogonal band 1207 0.8859
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154163226475E+04 -0.48383E+00 -0.21431E+00 2420 0.108E+00 0.849E-01
RMM: 2 -0.154171088686E+04 -0.78622E-01 -0.45340E-01 2860 0.380E-01 0.166E+00
RMM: 3 -0.154231439459E+04 -0.60351E+00 -0.10414E-01 2659 0.174E-01 0.671E+00
RMM: 4 -0.154284961219E+04 -0.53522E+00 -0.99628E-02 2560 0.161E-01 0.597E+00
RMM: 5 -0.154182257329E+04 0.10270E+01 -0.57095E-02 2527 0.140E-01 0.295E+00
RMM: 6 -0.154170053354E+04 0.12204E+00 -0.29935E-02 2522 0.101E-01 0.112E+00
RMM: 7 -0.154168317257E+04 0.17361E-01 -0.10406E-02 2471 0.656E-02 0.599E-01
RMM: 8 -0.154169562838E+04 -0.12456E-01 -0.77626E-03 2579 0.475E-02 0.787E-01
RMM: 9 -0.154168879104E+04 0.68373E-02 -0.49913E-03 2554 0.369E-02 0.526E-01
RMM: 10 -0.154168319487E+04 0.55962E-02 -0.31147E-03 2558 0.321E-02 0.326E-01
RMM: 11 -0.154168323723E+04 -0.42358E-04 -0.22734E-03 2555 0.275E-02 0.326E-01
RMM: 12 -0.154168066881E+04 0.25684E-02 -0.12604E-03 2485 0.225E-02 0.222E-01
RMM: 13 -0.154167994158E+04 0.72723E-03 -0.46383E-04 2416 0.148E-02 0.119E-01
RMM: 14 -0.154167972376E+04 0.21782E-03 -0.17237E-04 2352 0.888E-03 0.822E-02
RMM: 15 -0.154167967212E+04 0.51634E-04 -0.67427E-05 2201 0.518E-03 0.483E-02
RMM: 16 -0.154167965163E+04 0.20492E-04 -0.29902E-05 1637 0.339E-03 0.267E-02
RMM: 17 -0.154167964663E+04 0.50036E-05 -0.12603E-05 1367 0.225E-03
223 T= 1519. E= -.14728117E+04 F= -.15416796E+04 E0= -.15416357E+04 EK= 0.56355E+02 SP= 0.13E+02 SK= 0.65E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154243919766E+04 -0.75955E+00 -0.19292E+00 2420 0.102E+00 0.803E-01
RMM: 2 -0.154265002164E+04 -0.21082E+00 -0.46532E-01 2882 0.364E-01 0.284E+00
RMM: 3 -0.154262822720E+04 0.21794E-01 -0.83975E-02 2690 0.158E-01 0.311E+00
RMM: 4 -0.154394365199E+04 -0.13154E+01 -0.10138E-01 2570 0.158E-01 0.840E+00
RMM: 5 -0.154261396298E+04 0.13297E+01 -0.69086E-02 2555 0.153E-01 0.220E+00
RMM: 6 -0.154249883977E+04 0.11512E+00 -0.20805E-02 2465 0.955E-02 0.889E-01
RMM: 7 -0.154249155172E+04 0.72880E-02 -0.10097E-02 2543 0.589E-02 0.632E-01
RMM: 8 -0.154249500176E+04 -0.34500E-02 -0.59209E-03 2505 0.447E-02 0.640E-01
RMM: 9 -0.154249935036E+04 -0.43486E-02 -0.47250E-03 2592 0.351E-02 0.530E-01
RMM: 10 -0.154249254675E+04 0.68036E-02 -0.31594E-03 2598 0.294E-02 0.342E-01
RMM: 11 -0.154248904128E+04 0.35055E-02 -0.16779E-03 2505 0.243E-02 0.239E-01
RMM: 12 -0.154248774038E+04 0.13009E-02 -0.79321E-04 2443 0.188E-02 0.167E-01
RMM: 13 -0.154248752531E+04 0.21507E-03 -0.33972E-04 2406 0.129E-02 0.106E-01
RMM: 14 -0.154248738231E+04 0.14300E-03 -0.12883E-04 2330 0.783E-03 0.567E-02
RMM: 15 -0.154248736884E+04 0.13469E-04 -0.52150E-05 1956 0.450E-03 0.424E-02
RMM: 16 -0.154248733632E+04 0.32515E-04 -0.23013E-05 1532 0.300E-03 0.232E-02
RMM: 17 -0.154248733326E+04 0.30654E-05 -0.10386E-05 1368 0.203E-03
224 T= 1539. E= -.14728360E+04 F= -.15424873E+04 E0= -.15424469E+04 EK= 0.57086E+02 SP= 0.13E+02 SK= 0.17E-02
Information: wavefunction orthogonal band 1208 0.8934
Information: wavefunction orthogonal band 1209 0.8833
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154330060659E+04 -0.81327E+00 -0.18442E+00 2420 0.999E-01 0.818E-01
RMM: 2 -0.154345041040E+04 -0.14980E+00 -0.42276E-01 2871 0.354E-01 0.229E+00
RMM: 3 -0.154362351472E+04 -0.17310E+00 -0.85941E-02 2681 0.158E-01 0.463E+00
RMM: 4 -0.154430031818E+04 -0.67680E+00 -0.95874E-02 2570 0.160E-01 0.651E+00
RMM: 5 -0.154376727477E+04 0.53304E+00 -0.82509E-02 2653 0.148E-01 0.291E+00
RMM: 6 -0.154335754829E+04 0.40973E+00 -0.30962E-02 2491 0.104E-01 0.912E-01
RMM: 7 -0.154335316953E+04 0.43788E-02 -0.14689E-02 2596 0.657E-02 0.710E-01
RMM: 8 -0.154336912937E+04 -0.15960E-01 -0.79122E-03 2527 0.480E-02 0.105E+00
RMM: 9 -0.154334945924E+04 0.19670E-01 -0.45753E-03 2512 0.398E-02 0.451E-01
RMM: 10 -0.154334663916E+04 0.28201E-02 -0.25686E-03 2505 0.303E-02 0.327E-01
RMM: 11 -0.154334544654E+04 0.11926E-02 -0.15745E-03 2467 0.256E-02 0.231E-01
RMM: 12 -0.154334518768E+04 0.25887E-03 -0.89753E-04 2433 0.203E-02 0.185E-01
RMM: 13 -0.154334484692E+04 0.34076E-03 -0.37386E-04 2418 0.135E-02 0.967E-02
RMM: 14 -0.154334468383E+04 0.16309E-03 -0.16277E-04 2356 0.835E-03 0.610E-02
RMM: 15 -0.154334466559E+04 0.18245E-04 -0.76940E-05 2255 0.543E-03 0.456E-02
RMM: 16 -0.154334463507E+04 0.30513E-04 -0.37459E-05 1718 0.368E-03 0.286E-02
RMM: 17 -0.154334462906E+04 0.60159E-05 -0.17196E-05 1384 0.257E-03
225 T= 1559. E= -.14728625E+04 F= -.15433446E+04 E0= -.15433075E+04 EK= 0.57827E+02 SP= 0.13E+02 SK= 0.47E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154386469874E+04 -0.52006E+00 -0.19174E+00 2421 0.102E+00 0.812E-01
RMM: 2 -0.154413773914E+04 -0.27304E+00 -0.42015E-01 2856 0.363E-01 0.315E+00
RMM: 3 -0.154407037773E+04 0.67361E-01 -0.88182E-02 2705 0.160E-01 0.363E+00
RMM: 4 -0.154458852896E+04 -0.51815E+00 -0.92825E-02 2590 0.154E-01 0.568E+00
RMM: 5 -0.154448733494E+04 0.10119E+00 -0.87502E-02 2696 0.144E-01 0.397E+00
RMM: 6 -0.154392457670E+04 0.56276E+00 -0.37224E-02 2518 0.111E-01 0.831E-01
RMM: 7 -0.154392718239E+04 -0.26057E-02 -0.18087E-02 2657 0.670E-02 0.900E-01
RMM: 8 -0.154391736455E+04 0.98178E-02 -0.71455E-03 2515 0.457E-02 0.741E-01
RMM: 9 -0.154391435223E+04 0.30123E-02 -0.46753E-03 2542 0.387E-02 0.423E-01
RMM: 10 -0.154391098047E+04 0.33718E-02 -0.30668E-03 2571 0.295E-02 0.343E-01
RMM: 11 -0.154390915928E+04 0.18212E-02 -0.17972E-03 2517 0.261E-02 0.273E-01
RMM: 12 -0.154390827452E+04 0.88476E-03 -0.95223E-04 2443 0.209E-02 0.168E-01
RMM: 13 -0.154390810072E+04 0.17381E-03 -0.43010E-04 2424 0.145E-02 0.133E-01
RMM: 14 -0.154390792251E+04 0.17821E-03 -0.19674E-04 2390 0.951E-03 0.774E-02
RMM: 15 -0.154390787964E+04 0.42867E-04 -0.88782E-05 2307 0.625E-03 0.537E-02
RMM: 16 -0.154390785281E+04 0.26830E-04 -0.43651E-05 1833 0.413E-03 0.348E-02
RMM: 17 -0.154390784133E+04 0.11483E-04 -0.25827E-05 1535 0.306E-03 0.226E-02
RMM: 18 -0.154390784022E+04 0.11058E-05 -0.14219E-05 1372 0.230E-03
226 T= 1570. E= -.14728666E+04 F= -.15439078E+04 E0= -.15438726E+04 EK= 0.58240E+02 SP= 0.13E+02 SK= 0.11E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154403391896E+04 -0.12608E+00 -0.19169E+00 2420 0.101E+00 0.824E-01
RMM: 2 -0.154409455233E+04 -0.60633E-01 -0.43795E-01 2892 0.365E-01 0.103E+00
RMM: 3 -0.154517631667E+04 -0.10818E+01 -0.11753E-01 2584 0.184E-01 0.724E+00
RMM: 4 -0.154514593756E+04 0.30379E-01 -0.94264E-02 2532 0.169E-01 0.896E+00
RMM: 5 -0.154419096961E+04 0.95497E+00 -0.58737E-02 2528 0.149E-01 0.175E+00
RMM: 6 -0.154411899286E+04 0.71977E-01 -0.23365E-02 2506 0.993E-02 0.994E-01
RMM: 7 -0.154408728665E+04 0.31706E-01 -0.11430E-02 2511 0.609E-02 0.713E-01
RMM: 8 -0.154408595459E+04 0.13321E-02 -0.55660E-03 2482 0.457E-02 0.620E-01
RMM: 9 -0.154408352531E+04 0.24293E-02 -0.26947E-03 2468 0.324E-02 0.462E-01
RMM: 10 -0.154408808935E+04 -0.45640E-02 -0.25631E-03 2641 0.240E-02 0.490E-01
RMM: 11 -0.154408123000E+04 0.68593E-02 -0.20100E-03 2643 0.240E-02 0.244E-01
RMM: 12 -0.154408017865E+04 0.10513E-02 -0.99011E-04 2487 0.200E-02 0.174E-01
RMM: 13 -0.154407984177E+04 0.33688E-03 -0.48802E-04 2433 0.152E-02 0.126E-01
RMM: 14 -0.154407969460E+04 0.14717E-03 -0.18165E-04 2392 0.931E-03 0.695E-02
RMM: 15 -0.154407965895E+04 0.35648E-04 -0.66620E-05 2160 0.540E-03 0.389E-02
RMM: 16 -0.154407964868E+04 0.10279E-04 -0.31286E-05 1649 0.326E-03 0.280E-02
RMM: 17 -0.154407964137E+04 0.73079E-05 -0.15694E-05 1380 0.247E-03
227 T= 1569. E= -.14728668E+04 F= -.15440796E+04 E0= -.15440463E+04 EK= 0.58197E+02 SP= 0.13E+02 SK= 0.20E-01
Information: wavefunction orthogonal band 1209 0.8957
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154386471424E+04 0.21493E+00 -0.18981E+00 2420 0.100E+00 0.786E-01
RMM: 2 -0.154421006081E+04 -0.34535E+00 -0.47697E-01 2888 0.372E-01 0.323E+00
RMM: 3 -0.154404330502E+04 0.16676E+00 -0.88507E-02 2606 0.165E-01 0.306E+00
RMM: 4 -0.154486457504E+04 -0.82127E+00 -0.78765E-02 2571 0.145E-01 0.765E+00
RMM: 5 -0.154420473298E+04 0.65984E+00 -0.80522E-02 2667 0.149E-01 0.309E+00
RMM: 6 -0.154391854032E+04 0.28619E+00 -0.27806E-02 2475 0.107E-01 0.700E-01
RMM: 7 -0.154394229372E+04 -0.23753E-01 -0.16665E-02 2662 0.620E-02 0.738E-01
RMM: 8 -0.154393064657E+04 0.11647E-01 -0.84905E-03 2543 0.460E-02 0.899E-01
RMM: 9 -0.154391516147E+04 0.15485E-01 -0.39641E-03 2488 0.380E-02 0.457E-01
RMM: 10 -0.154391405367E+04 0.11078E-02 -0.19375E-03 2450 0.284E-02 0.271E-01
RMM: 11 -0.154391381203E+04 0.24164E-03 -0.14329E-03 2482 0.239E-02 0.251E-01
RMM: 12 -0.154391309056E+04 0.72147E-03 -0.71246E-04 2439 0.185E-02 0.161E-01
RMM: 13 -0.154391292505E+04 0.16552E-03 -0.32641E-04 2417 0.125E-02 0.101E-01
RMM: 14 -0.154391282871E+04 0.96334E-04 -0.13285E-04 2358 0.770E-03 0.654E-02
RMM: 15 -0.154391278664E+04 0.42067E-04 -0.68436E-05 2163 0.510E-03 0.411E-02
RMM: 16 -0.154391276653E+04 0.20112E-04 -0.35157E-05 1715 0.354E-03 0.305E-02
RMM: 17 -0.154391276115E+04 0.53851E-05 -0.17728E-05 1382 0.258E-03
228 T= 1557. E= -.14728608E+04 F= -.15439128E+04 E0= -.15438839E+04 EK= 0.57758E+02 SP= 0.13E+02 SK= 0.31E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154352069934E+04 0.39207E+00 -0.19457E+00 2420 0.102E+00 0.780E-01
RMM: 2 -0.154374129598E+04 -0.22060E+00 -0.48015E-01 2884 0.377E-01 0.280E+00
RMM: 3 -0.154374290731E+04 -0.16113E-02 -0.91359E-02 2588 0.169E-01 0.296E+00
RMM: 4 -0.154477565696E+04 -0.10327E+01 -0.89941E-02 2572 0.152E-01 0.961E+00
RMM: 5 -0.154378060949E+04 0.99505E+00 -0.75409E-02 2633 0.149E-01 0.227E+00
RMM: 6 -0.154359832197E+04 0.18229E+00 -0.22936E-02 2472 0.105E-01 0.113E+00
RMM: 7 -0.154358668316E+04 0.11639E-01 -0.13933E-02 2552 0.640E-02 0.854E-01
RMM: 8 -0.154359671920E+04 -0.10036E-01 -0.11816E-02 2656 0.495E-02 0.813E-01
RMM: 9 -0.154357130670E+04 0.25412E-01 -0.48325E-03 2489 0.418E-02 0.400E-01
RMM: 10 -0.154356941880E+04 0.18879E-02 -0.23476E-03 2494 0.289E-02 0.231E-01
RMM: 11 -0.154357044797E+04 -0.10292E-02 -0.16196E-03 2534 0.234E-02 0.306E-01
RMM: 12 -0.154356897688E+04 0.14711E-02 -0.90797E-04 2485 0.191E-02 0.168E-01
RMM: 13 -0.154356890896E+04 0.67916E-04 -0.39887E-04 2429 0.130E-02 0.109E-01
RMM: 14 -0.154356851231E+04 0.39665E-03 -0.19166E-04 2479 0.823E-03 0.846E-02
RMM: 15 -0.154356840881E+04 0.10350E-03 -0.69395E-05 2172 0.542E-03 0.483E-02
RMM: 16 -0.154356837842E+04 0.30392E-04 -0.38372E-05 1760 0.368E-03 0.311E-02
RMM: 17 -0.154356837142E+04 0.70031E-05 -0.22409E-05 1459 0.286E-03
229 T= 1539. E= -.14728383E+04 F= -.15435684E+04 E0= -.15435439E+04 EK= 0.57107E+02 SP= 0.14E+02 SK= 0.41E-01
Information: wavefunction orthogonal band 1210 0.8893
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154329954299E+04 0.26884E+00 -0.18946E+00 2420 0.100E+00 0.740E-01
RMM: 2 -0.154341214050E+04 -0.11260E+00 -0.46551E-01 2889 0.366E-01 0.188E+00
RMM: 3 -0.154366692666E+04 -0.25479E+00 -0.86720E-02 2675 0.160E-01 0.455E+00
RMM: 4 -0.154441264162E+04 -0.74571E+00 -0.87068E-02 2545 0.154E-01 0.779E+00
RMM: 5 -0.154337853627E+04 0.10341E+01 -0.48198E-02 2518 0.135E-01 0.115E+00
RMM: 6 -0.154338166811E+04 -0.31318E-02 -0.16770E-02 2510 0.861E-02 0.980E-01
RMM: 7 -0.154335308503E+04 0.28583E-01 -0.80215E-03 2518 0.499E-02 0.627E-01
RMM: 8 -0.154336484633E+04 -0.11761E-01 -0.60349E-03 2559 0.422E-02 0.822E-01
RMM: 9 -0.154335568663E+04 0.91597E-02 -0.44163E-03 2608 0.342E-02 0.507E-01
RMM: 10 -0.154334860386E+04 0.70828E-02 -0.18789E-03 2472 0.276E-02 0.233E-01
RMM: 11 -0.154334922093E+04 -0.61706E-03 -0.13347E-03 2512 0.223E-02 0.256E-01
RMM: 12 -0.154334840072E+04 0.82021E-03 -0.65684E-04 2447 0.171E-02 0.152E-01
RMM: 13 -0.154334811140E+04 0.28931E-03 -0.29452E-04 2414 0.118E-02 0.996E-02
RMM: 14 -0.154334802077E+04 0.90632E-04 -0.12159E-04 2367 0.708E-03 0.602E-02
RMM: 15 -0.154334800705E+04 0.13717E-04 -0.58666E-05 1999 0.436E-03 0.392E-02
RMM: 16 -0.154334798167E+04 0.25382E-04 -0.27072E-05 1612 0.306E-03 0.314E-02
RMM: 17 -0.154334796417E+04 0.17504E-04 -0.12599E-05 1368 0.223E-03 0.215E-02
RMM: 18 -0.154334795699E+04 0.71710E-05 -0.71820E-06 1368 0.169E-03
230 T= 1524. E= -.14728232E+04 F= -.15433480E+04 E0= -.15433240E+04 EK= 0.56539E+02 SP= 0.14E+02 SK= 0.49E-01
Information: wavefunction orthogonal band 1210 0.8990
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154336225758E+04 -0.14293E-01 -0.17272E+00 2421 0.942E-01 0.673E-01
RMM: 2 -0.154343005118E+04 -0.67794E-01 -0.46252E-01 2917 0.350E-01 0.101E+00
RMM: 3 -0.154389592020E+04 -0.46587E+00 -0.88359E-02 2602 0.162E-01 0.446E+00
RMM: 4 -0.154372026187E+04 0.17566E+00 -0.48179E-02 2477 0.127E-01 0.519E+00
RMM: 5 -0.154351476946E+04 0.20549E+00 -0.23769E-02 2524 0.927E-02 0.216E+00
RMM: 6 -0.154343059423E+04 0.84175E-01 -0.14601E-02 2517 0.746E-02 0.970E-01
RMM: 7 -0.154341825304E+04 0.12341E-01 -0.55293E-03 2485 0.469E-02 0.595E-01
RMM: 8 -0.154342991210E+04 -0.11659E-01 -0.58645E-03 2635 0.367E-02 0.857E-01
RMM: 9 -0.154341200483E+04 0.17907E-01 -0.31228E-03 2547 0.316E-02 0.324E-01
RMM: 10 -0.154341259550E+04 -0.59067E-03 -0.15706E-03 2497 0.243E-02 0.268E-01
RMM: 11 -0.154341310587E+04 -0.51037E-03 -0.12934E-03 2550 0.207E-02 0.243E-01
RMM: 12 -0.154341168481E+04 0.14211E-02 -0.89643E-04 2546 0.176E-02 0.183E-01
RMM: 13 -0.154341094770E+04 0.73711E-03 -0.32005E-04 2420 0.121E-02 0.941E-02
RMM: 14 -0.154341087368E+04 0.74021E-04 -0.11688E-04 2375 0.706E-03 0.706E-02
RMM: 15 -0.154341082583E+04 0.47856E-04 -0.52446E-05 1934 0.451E-03 0.341E-02
RMM: 16 -0.154341081639E+04 0.94404E-05 -0.22695E-05 1501 0.304E-03
231 T= 1515. E= -.14728430E+04 F= -.15434108E+04 E0= -.15433846E+04 EK= 0.56199E+02 SP= 0.14E+02 SK= 0.54E-01
Information: wavefunction orthogonal band 1207 0.8711
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154348624762E+04 -0.75422E-01 -0.15936E+00 2420 0.905E-01 0.678E-01
RMM: 2 -0.154372253590E+04 -0.23629E+00 -0.43010E-01 2914 0.339E-01 0.235E+00
RMM: 3 -0.154360713077E+04 0.11541E+00 -0.71309E-02 2643 0.147E-01 0.206E+00
RMM: 4 -0.154372307924E+04 -0.11595E+00 -0.54215E-02 2571 0.122E-01 0.295E+00
RMM: 5 -0.154365732388E+04 0.65755E-01 -0.23327E-02 2469 0.933E-02 0.294E+00
RMM: 6 -0.154355194410E+04 0.10538E+00 -0.85506E-03 2522 0.553E-02 0.118E+00
RMM: 7 -0.154353105244E+04 0.20892E-01 -0.66726E-03 2585 0.470E-02 0.392E-01
RMM: 8 -0.154354138443E+04 -0.10332E-01 -0.59543E-03 2681 0.364E-02 0.677E-01
RMM: 9 -0.154353414304E+04 0.72414E-02 -0.39639E-03 2634 0.317E-02 0.421E-01
RMM: 10 -0.154353038264E+04 0.37604E-02 -0.17283E-03 2491 0.253E-02 0.242E-01
RMM: 11 -0.154353125187E+04 -0.86923E-03 -0.15278E-03 2616 0.209E-02 0.245E-01
RMM: 12 -0.154352987031E+04 0.13816E-02 -0.82263E-04 2534 0.163E-02 0.147E-01
RMM: 13 -0.154352916959E+04 0.70072E-03 -0.29360E-04 2416 0.113E-02 0.857E-02
RMM: 14 -0.154352900347E+04 0.16612E-03 -0.12250E-04 2392 0.680E-03 0.561E-02
RMM: 15 -0.154352894712E+04 0.56343E-04 -0.54249E-05 1985 0.454E-03 0.363E-02
RMM: 16 -0.154352892738E+04 0.19743E-04 -0.29144E-05 1632 0.315E-03 0.249E-02
RMM: 17 -0.154352891958E+04 0.78009E-05 -0.13451E-05 1368 0.225E-03
232 T= 1507. E= -.14728635E+04 F= -.15435289E+04 E0= -.15434982E+04 EK= 0.55903E+02 SP= 0.15E+02 SK= 0.57E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154334637436E+04 0.18255E+00 -0.16433E+00 2420 0.913E-01 0.699E-01
RMM: 2 -0.154353984622E+04 -0.19347E+00 -0.42673E-01 2902 0.342E-01 0.284E+00
RMM: 3 -0.154350069396E+04 0.39152E-01 -0.71099E-02 2698 0.146E-01 0.303E+00
RMM: 4 -0.154421897723E+04 -0.71828E+00 -0.68090E-02 2611 0.128E-01 0.516E+00
RMM: 5 -0.154359695292E+04 0.62202E+00 -0.54862E-02 2592 0.124E-01 0.306E+00
RMM: 6 -0.154340536799E+04 0.19158E+00 -0.24289E-02 2519 0.950E-02 0.102E+00
RMM: 7 -0.154340523237E+04 0.13562E-03 -0.11988E-02 2599 0.577E-02 0.641E-01
RMM: 8 -0.154340063191E+04 0.46005E-02 -0.62183E-03 2541 0.401E-02 0.720E-01
RMM: 9 -0.154339198330E+04 0.86486E-02 -0.28957E-03 2469 0.334E-02 0.330E-01
RMM: 10 -0.154339201075E+04 -0.27454E-04 -0.17394E-03 2491 0.255E-02 0.273E-01
RMM: 11 -0.154339173272E+04 0.27803E-03 -0.12360E-03 2514 0.206E-02 0.232E-01
RMM: 12 -0.154339033309E+04 0.13996E-02 -0.66414E-04 2469 0.169E-02 0.172E-01
RMM: 13 -0.154339005971E+04 0.27339E-03 -0.30959E-04 2436 0.116E-02 0.975E-02
RMM: 14 -0.154338989114E+04 0.16857E-03 -0.14336E-04 2426 0.736E-03 0.559E-02
RMM: 15 -0.154338983969E+04 0.51449E-04 -0.53294E-05 1953 0.474E-03 0.395E-02
RMM: 16 -0.154338982310E+04 0.16594E-04 -0.23854E-05 1549 0.306E-03 0.249E-02
RMM: 17 -0.154338981832E+04 0.47804E-05 -0.11502E-05 1368 0.216E-03
233 T= 1492. E= -.14728631E+04 F= -.15433898E+04 E0= -.15433531E+04 EK= 0.55367E+02 SP= 0.15E+02 SK= 0.57E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154289289174E+04 0.49693E+00 -0.16869E+00 2420 0.919E-01 0.710E-01
RMM: 2 -0.154296615172E+04 -0.73260E-01 -0.42183E-01 2903 0.344E-01 0.125E+00
RMM: 3 -0.154334376357E+04 -0.37761E+00 -0.86401E-02 2657 0.157E-01 0.421E+00
RMM: 4 -0.154373623945E+04 -0.39248E+00 -0.59388E-02 2522 0.130E-01 0.765E+00
RMM: 5 -0.154297343136E+04 0.76281E+00 -0.30415E-02 2499 0.110E-01 0.103E+00
RMM: 6 -0.154297969118E+04 -0.62598E-02 -0.16677E-02 2572 0.776E-02 0.118E+00
RMM: 7 -0.154294426645E+04 0.35425E-01 -0.76713E-03 2503 0.491E-02 0.592E-01
RMM: 8 -0.154295488586E+04 -0.10619E-01 -0.70192E-03 2648 0.423E-02 0.710E-01
RMM: 9 -0.154294468700E+04 0.10199E-01 -0.42974E-03 2605 0.331E-02 0.564E-01
RMM: 10 -0.154293820994E+04 0.64771E-02 -0.18978E-03 2483 0.274E-02 0.244E-01
RMM: 11 -0.154293902399E+04 -0.81405E-03 -0.14389E-03 2553 0.219E-02 0.244E-01
RMM: 12 -0.154293980358E+04 -0.77959E-03 -0.10218E-03 2577 0.183E-02 0.281E-01
RMM: 13 -0.154293772364E+04 0.20799E-02 -0.42439E-04 2441 0.134E-02 0.112E-01
RMM: 14 -0.154293750340E+04 0.22024E-03 -0.15332E-04 2365 0.823E-03 0.730E-02
RMM: 15 -0.154293741928E+04 0.84119E-04 -0.70060E-05 2187 0.504E-03 0.373E-02
RMM: 16 -0.154293740930E+04 0.99814E-05 -0.28591E-05 1624 0.331E-03
234 T= 1470. E= -.14728407E+04 F= -.15429374E+04 E0= -.15428958E+04 EK= 0.54551E+02 SP= 0.15E+02 SK= 0.52E-01
Information: wavefunction orthogonal band 1210 0.8974
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154240643288E+04 0.53099E+00 -0.16875E+00 2420 0.916E-01 0.690E-01
RMM: 2 -0.154251616137E+04 -0.10973E+00 -0.42554E-01 2913 0.343E-01 0.163E+00
RMM: 3 -0.154265674822E+04 -0.14059E+00 -0.76816E-02 2691 0.148E-01 0.329E+00
RMM: 4 -0.154329501703E+04 -0.63827E+00 -0.64844E-02 2583 0.128E-01 0.652E+00
RMM: 5 -0.154257089329E+04 0.72412E+00 -0.35339E-02 2526 0.111E-01 0.299E+00
RMM: 6 -0.154246434334E+04 0.10655E+00 -0.19309E-02 2510 0.885E-02 0.803E-01
RMM: 7 -0.154245726815E+04 0.70752E-02 -0.97150E-03 2571 0.551E-02 0.546E-01
RMM: 8 -0.154246504938E+04 -0.77812E-02 -0.51861E-03 2538 0.397E-02 0.615E-01
RMM: 9 -0.154246394179E+04 0.11076E-02 -0.45967E-03 2649 0.321E-02 0.605E-01
RMM: 10 -0.154245259538E+04 0.11346E-01 -0.23442E-03 2523 0.282E-02 0.311E-01
RMM: 11 -0.154245267916E+04 -0.83776E-04 -0.16757E-03 2583 0.229E-02 0.243E-01
RMM: 12 -0.154245225579E+04 0.42337E-03 -0.76949E-04 2463 0.179E-02 0.197E-01
RMM: 13 -0.154245151173E+04 0.74406E-03 -0.31858E-04 2419 0.124E-02 0.894E-02
RMM: 14 -0.154245147393E+04 0.37801E-04 -0.12759E-04 2332 0.755E-03 0.529E-02
RMM: 15 -0.154245145385E+04 0.20076E-04 -0.65220E-05 2091 0.456E-03 0.390E-02
RMM: 16 -0.154245142233E+04 0.31522E-04 -0.23600E-05 1558 0.296E-03 0.229E-02
RMM: 17 -0.154245141704E+04 0.52929E-05 -0.10479E-05 1367 0.205E-03
235 T= 1448. E= -.14728176E+04 F= -.15424514E+04 E0= -.15424079E+04 EK= 0.53735E+02 SP= 0.16E+02 SK= 0.42E-01
Information: wavefunction orthogonal band 1209 0.8895
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154218675300E+04 0.26467E+00 -0.16811E+00 2420 0.904E-01 0.653E-01
RMM: 2 -0.154227528530E+04 -0.88532E-01 -0.44612E-01 2916 0.341E-01 0.113E+00
RMM: 3 -0.154256289366E+04 -0.28761E+00 -0.80367E-02 2702 0.149E-01 0.374E+00
RMM: 4 -0.154266845891E+04 -0.10557E+00 -0.52474E-02 2523 0.125E-01 0.500E+00
RMM: 5 -0.154250943554E+04 0.15902E+00 -0.36679E-02 2548 0.107E-01 0.451E+00
RMM: 6 -0.154224425271E+04 0.26518E+00 -0.22392E-02 2527 0.941E-02 0.830E-01
RMM: 7 -0.154223638532E+04 0.78674E-02 -0.77628E-03 2477 0.585E-02 0.497E-01
RMM: 8 -0.154224013118E+04 -0.37459E-02 -0.48345E-03 2527 0.392E-02 0.620E-01
RMM: 9 -0.154225049501E+04 -0.10364E-01 -0.46167E-03 2638 0.334E-02 0.625E-01
RMM: 10 -0.154223544447E+04 0.15051E-01 -0.27113E-03 2598 0.277E-02 0.255E-01
RMM: 11 -0.154223498735E+04 0.45712E-03 -0.13585E-03 2497 0.221E-02 0.223E-01
RMM: 12 -0.154223504904E+04 -0.61694E-04 -0.98009E-04 2540 0.184E-02 0.177E-01
RMM: 13 -0.154223371510E+04 0.13339E-02 -0.41552E-04 2453 0.130E-02 0.101E-01
RMM: 14 -0.154223362677E+04 0.88327E-04 -0.16086E-04 2400 0.835E-03 0.671E-02
RMM: 15 -0.154223352632E+04 0.10045E-03 -0.84124E-05 2269 0.519E-03 0.445E-02
RMM: 16 -0.154223351324E+04 0.13085E-04 -0.34981E-05 1723 0.361E-03 0.297E-02
RMM: 17 -0.154223350277E+04 0.10471E-04 -0.15768E-05 1371 0.256E-03 0.206E-02
RMM: 18 -0.154223349930E+04 0.34672E-05 -0.83279E-06 1368 0.182E-03
236 T= 1435. E= -.14728059E+04 F= -.15422335E+04 E0= -.15421898E+04 EK= 0.53224E+02 SP= 0.16E+02 SK= 0.30E-01
Information: wavefunction orthogonal band 1208 0.8806
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154232612780E+04 -0.92625E-01 -0.15853E+00 2420 0.879E-01 0.650E-01
RMM: 2 -0.154245472481E+04 -0.12860E+00 -0.43184E-01 2928 0.333E-01 0.185E+00
RMM: 3 -0.154251905819E+04 -0.64333E-01 -0.68818E-02 2681 0.143E-01 0.289E+00
RMM: 4 -0.154316964970E+04 -0.65059E+00 -0.60262E-02 2538 0.129E-01 0.732E+00
RMM: 5 -0.154255245539E+04 0.61719E+00 -0.49560E-02 2600 0.124E-01 0.220E+00
RMM: 6 -0.154237868262E+04 0.17377E+00 -0.17683E-02 2457 0.895E-02 0.741E-01
RMM: 7 -0.154237821694E+04 0.46569E-03 -0.82470E-03 2558 0.518E-02 0.547E-01
RMM: 8 -0.154240023700E+04 -0.22020E-01 -0.63866E-03 2575 0.396E-02 0.107E+00
RMM: 9 -0.154237235703E+04 0.27880E-01 -0.34525E-03 2533 0.339E-02 0.434E-01
RMM: 10 -0.154237073504E+04 0.16220E-02 -0.15547E-03 2473 0.247E-02 0.237E-01
RMM: 11 -0.154237036340E+04 0.37164E-03 -0.11177E-03 2486 0.213E-02 0.185E-01
RMM: 12 -0.154236996795E+04 0.39545E-03 -0.62320E-04 2443 0.170E-02 0.133E-01
RMM: 13 -0.154236979827E+04 0.16968E-03 -0.26314E-04 2418 0.111E-02 0.876E-02
RMM: 14 -0.154236972943E+04 0.68844E-04 -0.11192E-04 2367 0.663E-03 0.525E-02
RMM: 15 -0.154236970379E+04 0.25641E-04 -0.48044E-05 1841 0.417E-03 0.319E-02
RMM: 16 -0.154236970311E+04 0.67851E-06 -0.23261E-05 1536 0.289E-03
237 T= 1431. E= -.14728307E+04 F= -.15423697E+04 E0= -.15423258E+04 EK= 0.53091E+02 SP= 0.16E+02 SK= 0.18E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154256461061E+04 -0.19491E+00 -0.15314E+00 2420 0.877E-01 0.681E-01
RMM: 2 -0.154292725366E+04 -0.36264E+00 -0.40222E-01 2901 0.332E-01 0.403E+00
RMM: 3 -0.154265958109E+04 0.26767E+00 -0.70177E-02 2610 0.149E-01 0.217E+00
RMM: 4 -0.154341447002E+04 -0.75489E+00 -0.69438E-02 2580 0.134E-01 0.625E+00
RMM: 5 -0.154277679221E+04 0.63768E+00 -0.54203E-02 2597 0.125E-01 0.217E+00
RMM: 6 -0.154260900002E+04 0.16779E+00 -0.16928E-02 2453 0.852E-02 0.623E-01
RMM: 7 -0.154262590328E+04 -0.16903E-01 -0.97052E-03 2620 0.512E-02 0.740E-01
RMM: 8 -0.154261465926E+04 0.11244E-01 -0.53369E-03 2525 0.378E-02 0.811E-01
RMM: 9 -0.154260652393E+04 0.81353E-02 -0.32089E-03 2518 0.345E-02 0.385E-01
RMM: 10 -0.154260561732E+04 0.90661E-03 -0.16375E-03 2472 0.255E-02 0.258E-01
RMM: 11 -0.154260469990E+04 0.91742E-03 -0.10810E-03 2462 0.211E-02 0.182E-01
RMM: 12 -0.154260426381E+04 0.43609E-03 -0.55788E-04 2429 0.161E-02 0.149E-01
RMM: 13 -0.154260414714E+04 0.11667E-03 -0.21743E-04 2407 0.102E-02 0.857E-02
RMM: 14 -0.154260399657E+04 0.15057E-03 -0.97074E-05 2351 0.608E-03 0.511E-02
RMM: 15 -0.154260397955E+04 0.17018E-04 -0.40608E-05 1751 0.388E-03 0.328E-02
RMM: 16 -0.154260396252E+04 0.17031E-04 -0.18140E-05 1418 0.268E-03 0.271E-02
RMM: 17 -0.154260395843E+04 0.40870E-05 -0.91390E-06 1367 0.188E-03
238 T= 1432. E= -.14728572E+04 F= -.15426040E+04 E0= -.15425609E+04 EK= 0.53114E+02 SP= 0.17E+02 SK= 0.96E-02
Information: wavefunction orthogonal band 1205 0.8924
Information: wavefunction orthogonal band 1206 0.8965
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154258940729E+04 0.14555E-01 -0.15268E+00 2420 0.893E-01 0.712E-01
RMM: 2 -0.154269345994E+04 -0.10405E+00 -0.34568E-01 2880 0.328E-01 0.192E+00
RMM: 3 -0.154289030749E+04 -0.19685E+00 -0.70533E-02 2689 0.143E-01 0.423E+00
RMM: 4 -0.154338341010E+04 -0.49310E+00 -0.69642E-02 2624 0.127E-01 0.469E+00
RMM: 5 -0.154286766727E+04 0.51574E+00 -0.52271E-02 2597 0.122E-01 0.412E+00
RMM: 6 -0.154264322281E+04 0.22444E+00 -0.28356E-02 2531 0.101E-01 0.866E-01
RMM: 7 -0.154262616037E+04 0.17062E-01 -0.13119E-02 2619 0.610E-02 0.416E-01
RMM: 8 -0.154264218669E+04 -0.16026E-01 -0.81409E-03 2640 0.429E-02 0.663E-01
RMM: 9 -0.154263285440E+04 0.93323E-02 -0.51963E-03 2604 0.348E-02 0.567E-01
RMM: 10 -0.154262488990E+04 0.79645E-02 -0.21290E-03 2471 0.287E-02 0.248E-01
RMM: 11 -0.154262612661E+04 -0.12367E-02 -0.17888E-03 2601 0.224E-02 0.254E-01
RMM: 12 -0.154262492748E+04 0.11991E-02 -0.10406E-03 2545 0.186E-02 0.185E-01
RMM: 13 -0.154262406331E+04 0.86417E-03 -0.40781E-04 2433 0.137E-02 0.110E-01
RMM: 14 -0.154262393268E+04 0.13063E-03 -0.16594E-04 2403 0.851E-03 0.740E-02
RMM: 15 -0.154262387845E+04 0.54231E-04 -0.65363E-05 2164 0.536E-03 0.429E-02
RMM: 16 -0.154262386053E+04 0.17920E-04 -0.28436E-05 1627 0.337E-03 0.280E-02
RMM: 17 -0.154262385031E+04 0.10216E-04 -0.11913E-05 1367 0.228E-03 0.168E-02
RMM: 18 -0.154262384836E+04 0.19503E-05 -0.62841E-06 1366 0.161E-03
239 T= 1429. E= -.14728578E+04 F= -.15426238E+04 E0= -.15425834E+04 EK= 0.53008E+02 SP= 0.17E+02 SK= 0.35E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154234979430E+04 0.27406E+00 -0.16011E+00 2420 0.904E-01 0.677E-01
RMM: 2 -0.154238601617E+04 -0.36222E-01 -0.36686E-01 2891 0.337E-01 0.457E-01
RMM: 3 -0.154370033058E+04 -0.13143E+01 -0.11767E-01 2587 0.179E-01 0.789E+00
RMM: 4 -0.154253671425E+04 0.11636E+01 -0.52364E-02 2474 0.138E-01 0.331E+00
RMM: 5 -0.154249633532E+04 0.40379E-01 -0.27212E-02 2571 0.987E-02 0.207E+00
RMM: 6 -0.154243560011E+04 0.60735E-01 -0.20529E-02 2626 0.700E-02 0.112E+00
RMM: 7 -0.154239340323E+04 0.42197E-01 -0.91571E-03 2508 0.555E-02 0.624E-01
RMM: 8 -0.154239087863E+04 0.25246E-02 -0.43119E-03 2477 0.398E-02 0.400E-01
RMM: 9 -0.154239167192E+04 -0.79330E-03 -0.18994E-03 2475 0.269E-02 0.343E-01
RMM: 10 -0.154239146324E+04 0.20868E-03 -0.12591E-03 2553 0.184E-02 0.429E-01
RMM: 11 -0.154238843308E+04 0.30302E-02 -0.12963E-03 2636 0.206E-02 0.220E-01
RMM: 12 -0.154238825454E+04 0.17854E-03 -0.91052E-04 2569 0.183E-02 0.203E-01
RMM: 13 -0.154238771690E+04 0.53764E-03 -0.41091E-04 2438 0.139E-02 0.872E-02
RMM: 14 -0.154238756890E+04 0.14800E-03 -0.13323E-04 2352 0.789E-03 0.463E-02
RMM: 15 -0.154238755298E+04 0.15918E-04 -0.49895E-05 1946 0.439E-03 0.327E-02
RMM: 16 -0.154238754772E+04 0.52695E-05 -0.21209E-05 1483 0.286E-03
240 T= 1421. E= -.14728424E+04 F= -.15423875E+04 E0= -.15423482E+04 EK= 0.52725E+02 SP= 0.17E+02 SK= 0.32E-03
Information: wavefunction orthogonal band 1209 0.8903
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154211173934E+04 0.27581E+00 -0.15958E+00 2420 0.901E-01 0.623E-01
RMM: 2 -0.154237009151E+04 -0.25835E+00 -0.37239E-01 2855 0.341E-01 0.315E+00
RMM: 3 -0.154220558172E+04 0.16451E+00 -0.68593E-02 2708 0.144E-01 0.218E+00
RMM: 4 -0.154270185607E+04 -0.49627E+00 -0.50334E-02 2591 0.115E-01 0.507E+00
RMM: 5 -0.154233901384E+04 0.36284E+00 -0.47757E-02 2644 0.113E-01 0.238E+00
RMM: 6 -0.154215485355E+04 0.18416E+00 -0.17136E-02 2468 0.828E-02 0.689E-01
RMM: 7 -0.154216580271E+04 -0.10949E-01 -0.10583E-02 2641 0.510E-02 0.640E-01
RMM: 8 -0.154216225618E+04 0.35465E-02 -0.57283E-03 2541 0.386E-02 0.830E-01
RMM: 9 -0.154215179998E+04 0.10456E-01 -0.32951E-03 2507 0.352E-02 0.425E-01
RMM: 10 -0.154214985906E+04 0.19409E-02 -0.18025E-03 2481 0.276E-02 0.238E-01
RMM: 11 -0.154215011558E+04 -0.25651E-03 -0.11661E-03 2480 0.214E-02 0.247E-01
RMM: 12 -0.154214904833E+04 0.10672E-02 -0.57075E-04 2434 0.165E-02 0.117E-01
RMM: 13 -0.154214894684E+04 0.10149E-03 -0.22050E-04 2407 0.102E-02 0.688E-02
RMM: 14 -0.154214889931E+04 0.47523E-04 -0.88115E-05 2311 0.564E-03 0.415E-02
RMM: 15 -0.154214885233E+04 0.46988E-04 -0.37451E-05 1740 0.369E-03 0.332E-02
RMM: 16 -0.154214883865E+04 0.13674E-04 -0.17608E-05 1402 0.271E-03 0.202E-02
RMM: 17 -0.154214883506E+04 0.35893E-05 -0.93581E-06 1367 0.197E-03
241 T= 1416. E= -.14728086E+04 F= -.15421488E+04 E0= -.15421074E+04 EK= 0.52526E+02 SP= 0.17E+02 SK= 0.73E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154235698107E+04 -0.20814E+00 -0.15977E+00 2420 0.900E-01 0.623E-01
RMM: 2 -0.154282962244E+04 -0.47264E+00 -0.39626E-01 2860 0.342E-01 0.405E+00
RMM: 3 -0.154243820818E+04 0.39141E+00 -0.71962E-02 2619 0.151E-01 0.200E+00
RMM: 4 -0.154276265010E+04 -0.32444E+00 -0.47055E-02 2653 0.111E-01 0.454E+00
RMM: 5 -0.154259732727E+04 0.16532E+00 -0.49784E-02 2693 0.108E-01 0.257E+00
RMM: 6 -0.154240288073E+04 0.19445E+00 -0.19367E-02 2487 0.859E-02 0.739E-01
RMM: 7 -0.154241635466E+04 -0.13474E-01 -0.10958E-02 2646 0.520E-02 0.765E-01
RMM: 8 -0.154240039613E+04 0.15959E-01 -0.50292E-03 2507 0.386E-02 0.709E-01
RMM: 9 -0.154239705709E+04 0.33390E-02 -0.38555E-03 2550 0.374E-02 0.454E-01
RMM: 10 -0.154239493438E+04 0.21227E-02 -0.22883E-03 2491 0.310E-02 0.270E-01
RMM: 11 -0.154239450037E+04 0.43401E-03 -0.13971E-03 2486 0.235E-02 0.238E-01
RMM: 12 -0.154239365057E+04 0.84980E-03 -0.62764E-04 2429 0.172E-02 0.129E-01
RMM: 13 -0.154239345464E+04 0.19594E-03 -0.21016E-04 2396 0.101E-02 0.667E-02
RMM: 14 -0.154239341308E+04 0.41559E-04 -0.74621E-05 2242 0.574E-03 0.379E-02
RMM: 15 -0.154239340382E+04 0.92564E-05 -0.35359E-05 1722 0.356E-03
242 T= 1425. E= -.14727937E+04 F= -.15423934E+04 E0= -.15423490E+04 EK= 0.52864E+02 SP= 0.17E+02 SK= 0.50E-02
Information: wavefunction orthogonal band 1210 0.8835
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154335736154E+04 -0.96395E+00 -0.14294E+00 2420 0.847E-01 0.616E-01
RMM: 2 -0.154365294744E+04 -0.29559E+00 -0.34847E-01 2869 0.319E-01 0.343E+00
RMM: 3 -0.154344425768E+04 0.20869E+00 -0.65920E-02 2682 0.141E-01 0.205E+00
RMM: 4 -0.154394026619E+04 -0.49601E+00 -0.49129E-02 2632 0.111E-01 0.489E+00
RMM: 5 -0.154353599726E+04 0.40427E+00 -0.40154E-02 2582 0.107E-01 0.297E+00
RMM: 6 -0.154339835573E+04 0.13764E+00 -0.17597E-02 2498 0.853E-02 0.621E-01
RMM: 7 -0.154341243552E+04 -0.14080E-01 -0.86213E-03 2572 0.496E-02 0.707E-01
RMM: 8 -0.154339955200E+04 0.12884E-01 -0.56908E-03 2570 0.381E-02 0.596E-01
RMM: 9 -0.154339255230E+04 0.69997E-02 -0.25964E-03 2470 0.322E-02 0.284E-01
RMM: 10 -0.154339342016E+04 -0.86786E-03 -0.16150E-03 2488 0.253E-02 0.274E-01
RMM: 11 -0.154339221385E+04 0.12063E-02 -0.94926E-04 2462 0.194E-02 0.160E-01
RMM: 12 -0.154339190168E+04 0.31217E-03 -0.49739E-04 2471 0.138E-02 0.120E-01
RMM: 13 -0.154339147013E+04 0.43155E-03 -0.19792E-04 2422 0.905E-03 0.805E-02
RMM: 14 -0.154339137431E+04 0.95816E-04 -0.80036E-05 2254 0.564E-03 0.466E-02
RMM: 15 -0.154339132753E+04 0.46782E-04 -0.40601E-05 1751 0.385E-03 0.315E-02
RMM: 16 -0.154339131855E+04 0.89827E-05 -0.16999E-05 1398 0.257E-03
243 T= 1455. E= -.14728233E+04 F= -.15433913E+04 E0= -.15433476E+04 EK= 0.53979E+02 SP= 0.17E+02 SK= 0.11E-01
Information: wavefunction orthogonal band 1208 0.8924
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154474751005E+04 -0.13562E+01 -0.13768E+00 2422 0.830E-01 0.645E-01
RMM: 2 -0.154496223199E+04 -0.21472E+00 -0.33261E-01 2875 0.311E-01 0.285E+00
RMM: 3 -0.154486450968E+04 0.97722E-01 -0.61478E-02 2702 0.135E-01 0.259E+00
RMM: 4 -0.154525654478E+04 -0.39204E+00 -0.62890E-02 2694 0.116E-01 0.374E+00
RMM: 5 -0.154510824135E+04 0.14830E+00 -0.45957E-02 2605 0.109E-01 0.375E+00
RMM: 6 -0.154479499214E+04 0.31325E+00 -0.24013E-02 2536 0.908E-02 0.816E-01
RMM: 7 -0.154479604916E+04 -0.10570E-02 -0.13321E-02 2649 0.576E-02 0.706E-01
RMM: 8 -0.154478694399E+04 0.91052E-02 -0.46349E-03 2486 0.376E-02 0.576E-01
RMM: 9 -0.154478457459E+04 0.23694E-02 -0.27139E-03 2489 0.327E-02 0.423E-01
RMM: 10 -0.154478218704E+04 0.23876E-02 -0.15781E-03 2486 0.251E-02 0.218E-01
RMM: 11 -0.154478187564E+04 0.31140E-03 -0.99220E-04 2478 0.199E-02 0.198E-01
RMM: 12 -0.154478151584E+04 0.35979E-03 -0.56762E-04 2463 0.160E-02 0.138E-01
RMM: 13 -0.154478109254E+04 0.42330E-03 -0.24106E-04 2436 0.102E-02 0.890E-02
RMM: 14 -0.154478101546E+04 0.77084E-04 -0.91908E-05 2305 0.623E-03 0.428E-02
RMM: 15 -0.154478098497E+04 0.30491E-04 -0.48969E-05 1852 0.380E-03 0.299E-02
RMM: 16 -0.154478097311E+04 0.11860E-04 -0.20487E-05 1476 0.282E-03 0.215E-02
RMM: 17 -0.154478097100E+04 0.21081E-05 -0.11223E-05 1367 0.211E-03
244 T= 1496. E= -.14728885E+04 F= -.15447810E+04 E0= -.15447434E+04 EK= 0.55493E+02 SP= 0.16E+02 SK= 0.14E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154570290307E+04 -0.92193E+00 -0.15448E+00 2420 0.886E-01 0.730E-01
RMM: 2 -0.154601231181E+04 -0.30941E+00 -0.36689E-01 2855 0.331E-01 0.314E+00
RMM: 3 -0.154585093022E+04 0.16138E+00 -0.74354E-02 2654 0.149E-01 0.291E+00
RMM: 4 -0.154657057614E+04 -0.71965E+00 -0.70333E-02 2616 0.131E-01 0.631E+00
RMM: 5 -0.154612767389E+04 0.44290E+00 -0.83452E-02 2741 0.142E-01 0.377E+00
RMM: 6 -0.154575481962E+04 0.37285E+00 -0.29536E-02 2491 0.107E-01 0.718E-01
RMM: 7 -0.154576317109E+04 -0.83515E-02 -0.18723E-02 2674 0.628E-02 0.830E-01
RMM: 8 -0.154575348798E+04 0.96831E-02 -0.80918E-03 2539 0.473E-02 0.700E-01
RMM: 9 -0.154574283840E+04 0.10650E-01 -0.30618E-03 2450 0.350E-02 0.411E-01
RMM: 10 -0.154574181711E+04 0.10213E-02 -0.16628E-03 2486 0.251E-02 0.235E-01
RMM: 11 -0.154574142122E+04 0.39590E-03 -0.11500E-03 2515 0.202E-02 0.242E-01
RMM: 12 -0.154574059058E+04 0.83063E-03 -0.65872E-04 2474 0.170E-02 0.141E-01
RMM: 13 -0.154574024134E+04 0.34924E-03 -0.28899E-04 2413 0.116E-02 0.897E-02
RMM: 14 -0.154574017134E+04 0.70005E-04 -0.11999E-04 2364 0.709E-03 0.541E-02
RMM: 15 -0.154574011623E+04 0.55113E-04 -0.46791E-05 1849 0.427E-03 0.287E-02
RMM: 16 -0.154574011044E+04 0.57846E-05 -0.22179E-05 1493 0.287E-03
245 T= 1526. E= -.14729299E+04 F= -.15457401E+04 E0= -.15457112E+04 EK= 0.56609E+02 SP= 0.16E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 1210 0.8775
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154567166754E+04 0.68449E-01 -0.16519E+00 2421 0.935E-01 0.758E-01
RMM: 2 -0.154596678977E+04 -0.29512E+00 -0.35465E-01 2828 0.345E-01 0.307E+00
RMM: 3 -0.154582158214E+04 0.14521E+00 -0.76131E-02 2663 0.151E-01 0.280E+00
RMM: 4 -0.154678912777E+04 -0.96755E+00 -0.78140E-02 2609 0.135E-01 0.718E+00
RMM: 5 -0.154596824330E+04 0.82088E+00 -0.79117E-02 2675 0.149E-01 0.378E+00
RMM: 6 -0.154571590900E+04 0.25233E+00 -0.27135E-02 2487 0.106E-01 0.692E-01
RMM: 7 -0.154571637078E+04 -0.46179E-03 -0.12918E-02 2589 0.607E-02 0.519E-01
RMM: 8 -0.154573611274E+04 -0.19742E-01 -0.74268E-03 2565 0.432E-02 0.785E-01
RMM: 9 -0.154571085084E+04 0.25262E-01 -0.42190E-03 2532 0.348E-02 0.437E-01
RMM: 10 -0.154570939597E+04 0.14549E-02 -0.19076E-03 2469 0.275E-02 0.279E-01
RMM: 11 -0.154570979581E+04 -0.39984E-03 -0.13372E-03 2497 0.220E-02 0.251E-01
RMM: 12 -0.154570850499E+04 0.12908E-02 -0.84671E-04 2497 0.181E-02 0.183E-01
RMM: 13 -0.154570762662E+04 0.87837E-03 -0.32011E-04 2417 0.123E-02 0.912E-02
RMM: 14 -0.154570759953E+04 0.27094E-04 -0.13708E-04 2370 0.757E-03 0.665E-02
RMM: 15 -0.154570749624E+04 0.10328E-03 -0.64558E-05 2076 0.471E-03 0.338E-02
RMM: 16 -0.154570748454E+04 0.11701E-04 -0.26693E-05 1604 0.312E-03 0.260E-02
RMM: 17 -0.154570748499E+04 -0.44204E-06 -0.16723E-05 1368 0.250E-03
246 T= 1530. E= -.14729344E+04 F= -.15457075E+04 E0= -.15456851E+04 EK= 0.56749E+02 SP= 0.16E+02 SK= 0.93E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154467436713E+04 0.10331E+01 -0.17501E+00 2421 0.955E-01 0.736E-01
RMM: 2 -0.154473273432E+04 -0.58367E-01 -0.37312E-01 2857 0.355E-01 0.105E+00
RMM: 3 -0.154530843081E+04 -0.57570E+00 -0.93888E-02 2609 0.166E-01 0.491E+00
RMM: 4 -0.154476854820E+04 0.53988E+00 -0.42924E-02 2448 0.124E-01 0.138E+00
RMM: 5 -0.154474534690E+04 0.23201E-01 -0.18911E-02 2548 0.793E-02 0.113E+00
RMM: 6 -0.154478917947E+04 -0.43833E-01 -0.93969E-03 2658 0.477E-02 0.245E+00
RMM: 7 -0.154471715753E+04 0.72022E-01 -0.60984E-03 2522 0.471E-02 0.489E-01
RMM: 8 -0.154472988265E+04 -0.12725E-01 -0.54823E-03 2648 0.391E-02 0.668E-01
RMM: 9 -0.154471864991E+04 0.11233E-01 -0.31517E-03 2577 0.288E-02 0.509E-01
RMM: 10 -0.154471550474E+04 0.31452E-02 -0.21832E-03 2605 0.269E-02 0.274E-01
RMM: 11 -0.154471496828E+04 0.53646E-03 -0.14183E-03 2550 0.220E-02 0.225E-01
RMM: 12 -0.154471408785E+04 0.88042E-03 -0.77168E-04 2486 0.179E-02 0.163E-01
RMM: 13 -0.154471382752E+04 0.26033E-03 -0.32074E-04 2429 0.124E-02 0.132E-01
RMM: 14 -0.154471364665E+04 0.18088E-03 -0.12302E-04 2327 0.740E-03 0.675E-02
RMM: 15 -0.154471359858E+04 0.48070E-04 -0.49505E-05 1962 0.453E-03 0.348E-02
RMM: 16 -0.154471358328E+04 0.15293E-04 -0.21918E-05 1482 0.292E-03 0.223E-02
RMM: 17 -0.154471357345E+04 0.98366E-05 -0.10864E-05 1367 0.206E-03
247 T= 1508. E= -.14728919E+04 F= -.15447136E+04 E0= -.15446927E+04 EK= 0.55945E+02 SP= 0.16E+02 SK= 0.74E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154330861338E+04 0.14050E+01 -0.17676E+00 2420 0.956E-01 0.663E-01
RMM: 2 -0.154364058987E+04 -0.33198E+00 -0.40122E-01 2861 0.361E-01 0.322E+00
RMM: 3 -0.154340436037E+04 0.23623E+00 -0.76644E-02 2677 0.153E-01 0.188E+00
RMM: 4 -0.154416970400E+04 -0.76534E+00 -0.62469E-02 2591 0.125E-01 0.689E+00
RMM: 5 -0.154353365990E+04 0.63604E+00 -0.52378E-02 2598 0.126E-01 0.295E+00
RMM: 6 -0.154335601939E+04 0.17764E+00 -0.19759E-02 2484 0.942E-02 0.603E-01
RMM: 7 -0.154335579542E+04 0.22397E-03 -0.10282E-02 2647 0.509E-02 0.514E-01
RMM: 8 -0.154336720247E+04 -0.11407E-01 -0.60196E-03 2544 0.404E-02 0.658E-01
RMM: 9 -0.154335610665E+04 0.11096E-01 -0.43285E-03 2585 0.339E-02 0.508E-01
RMM: 10 -0.154335040819E+04 0.56985E-02 -0.20274E-03 2481 0.286E-02 0.293E-01
RMM: 11 -0.154335053082E+04 -0.12263E-03 -0.15429E-03 2543 0.229E-02 0.221E-01
RMM: 12 -0.154335084451E+04 -0.31370E-03 -0.95539E-04 2542 0.178E-02 0.203E-01
RMM: 13 -0.154334939200E+04 0.14525E-02 -0.37881E-04 2430 0.128E-02 0.878E-02
RMM: 14 -0.154334929485E+04 0.97142E-04 -0.13015E-04 2358 0.770E-03 0.535E-02
RMM: 15 -0.154334924298E+04 0.51873E-04 -0.58034E-05 2022 0.462E-03 0.370E-02
RMM: 16 -0.154334923514E+04 0.78390E-05 -0.24094E-05 1544 0.313E-03
248 T= 1476. E= -.14728392E+04 F= -.15433492E+04 E0= -.15433266E+04 EK= 0.54771E+02 SP= 0.16E+02 SK= 0.81E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154230566820E+04 0.10436E+01 -0.18042E+00 2422 0.960E-01 0.644E-01
RMM: 2 -0.154365424038E+04 -0.13486E+01 -0.45983E-01 2845 0.372E-01 0.708E+00
RMM: 3 -0.154240274558E+04 0.12515E+01 -0.10309E-01 2526 0.185E-01 0.213E+00
RMM: 4 -0.154268398497E+04 -0.28124E+00 -0.59579E-02 2696 0.125E-01 0.432E+00
RMM: 5 -0.154253321826E+04 0.15077E+00 -0.52992E-02 2616 0.116E-01 0.298E+00
RMM: 6 -0.154235752664E+04 0.17569E+00 -0.20037E-02 2480 0.903E-02 0.640E-01
RMM: 7 -0.154235003430E+04 0.74923E-02 -0.88177E-03 2573 0.507E-02 0.494E-01
RMM: 8 -0.154234935903E+04 0.67528E-03 -0.45788E-03 2529 0.374E-02 0.399E-01
RMM: 9 -0.154236455717E+04 -0.15198E-01 -0.51519E-03 2701 0.343E-02 0.613E-01
RMM: 10 -0.154234812073E+04 0.16436E-01 -0.34851E-03 2653 0.302E-02 0.348E-01
RMM: 11 -0.154234830292E+04 -0.18220E-03 -0.17674E-03 2537 0.252E-02 0.303E-01
RMM: 12 -0.154234656261E+04 0.17403E-02 -0.85826E-04 2476 0.184E-02 0.153E-01
RMM: 13 -0.154234587894E+04 0.68367E-03 -0.31313E-04 2421 0.115E-02 0.820E-02
RMM: 14 -0.154234570640E+04 0.17254E-03 -0.11011E-04 2362 0.668E-03 0.632E-02
RMM: 15 -0.154234566908E+04 0.37318E-04 -0.48718E-05 1913 0.454E-03 0.423E-02
RMM: 16 -0.154234565216E+04 0.16918E-04 -0.26872E-05 1590 0.322E-03 0.291E-02
RMM: 17 -0.154234564572E+04 0.64430E-05 -0.16335E-05 1371 0.251E-03
249 T= 1455. E= -.14727919E+04 F= -.15423456E+04 E0= -.15423188E+04 EK= 0.53972E+02 SP= 0.16E+02 SK= 0.12E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154223260589E+04 0.11305E+00 -0.17908E+00 2422 0.943E-01 0.670E-01
RMM: 2 -0.154291497271E+04 -0.68237E+00 -0.45076E-01 2880 0.358E-01 0.455E+00
RMM: 3 -0.154231899747E+04 0.59598E+00 -0.85742E-02 2580 0.164E-01 0.197E+00
RMM: 4 -0.154270388263E+04 -0.38489E+00 -0.53643E-02 2637 0.118E-01 0.521E+00
RMM: 5 -0.154250081824E+04 0.20306E+00 -0.49904E-02 2624 0.114E-01 0.319E+00
RMM: 6 -0.154227934113E+04 0.22148E+00 -0.20106E-02 2483 0.925E-02 0.606E-01
RMM: 7 -0.154228735630E+04 -0.80152E-02 -0.98092E-03 2570 0.545E-02 0.623E-01
RMM: 8 -0.154230060636E+04 -0.13250E-01 -0.89501E-03 2648 0.444E-02 0.881E-01
RMM: 9 -0.154227697431E+04 0.23632E-01 -0.50961E-03 2564 0.396E-02 0.395E-01
RMM: 10 -0.154227601108E+04 0.96324E-03 -0.30006E-03 2563 0.311E-02 0.283E-01
RMM: 11 -0.154227656314E+04 -0.55207E-03 -0.15027E-03 2491 0.239E-02 0.308E-01
RMM: 12 -0.154227417840E+04 0.23847E-02 -0.78324E-04 2463 0.179E-02 0.142E-01
RMM: 13 -0.154227386304E+04 0.31536E-03 -0.27987E-04 2418 0.111E-02 0.836E-02
RMM: 14 -0.154227368203E+04 0.18102E-03 -0.11378E-04 2393 0.680E-03 0.551E-02
RMM: 15 -0.154227364424E+04 0.37781E-04 -0.47635E-05 1879 0.437E-03 0.311E-02
RMM: 16 -0.154227363702E+04 0.72293E-05 -0.24962E-05 1563 0.311E-03
250 T= 1458. E= -.14727926E+04 F= -.15422736E+04 E0= -.15422393E+04 EK= 0.54095E+02 SP= 0.15E+02 SK= 0.18E-01
Information: wavefunction orthogonal band 1205 0.8942
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154309373465E+04 -0.82009E+00 -0.16095E+00 2420 0.892E-01 0.693E-01
RMM: 2 -0.154344415788E+04 -0.35042E+00 -0.39728E-01 2884 0.335E-01 0.331E+00
RMM: 3 -0.154319665776E+04 0.24750E+00 -0.70859E-02 2657 0.147E-01 0.221E+00
RMM: 4 -0.154375574693E+04 -0.55909E+00 -0.58896E-02 2576 0.125E-01 0.602E+00
RMM: 5 -0.154340477125E+04 0.35098E+00 -0.61540E-02 2693 0.126E-01 0.312E+00
RMM: 6 -0.154314304000E+04 0.26173E+00 -0.25764E-02 2509 0.999E-02 0.879E-01
RMM: 7 -0.154316139383E+04 -0.18354E-01 -0.13740E-02 2629 0.589E-02 0.855E-01
RMM: 8 -0.154313820883E+04 0.23185E-01 -0.56555E-03 2487 0.416E-02 0.681E-01
RMM: 9 -0.154313434981E+04 0.38590E-02 -0.33983E-03 2488 0.364E-02 0.379E-01
RMM: 10 -0.154313419620E+04 0.15360E-03 -0.18713E-03 2470 0.274E-02 0.287E-01
RMM: 11 -0.154313277229E+04 0.14239E-02 -0.13011E-03 2471 0.232E-02 0.187E-01
RMM: 12 -0.154313219436E+04 0.57793E-03 -0.60224E-04 2433 0.169E-02 0.137E-01
RMM: 13 -0.154313199858E+04 0.19578E-03 -0.25351E-04 2419 0.106E-02 0.857E-02
RMM: 14 -0.154313196885E+04 0.29733E-04 -0.10358E-04 2368 0.647E-03 0.666E-02
RMM: 15 -0.154313188751E+04 0.81336E-04 -0.56137E-05 1958 0.434E-03 0.384E-02
RMM: 16 -0.154313187357E+04 0.13938E-04 -0.24223E-05 1536 0.303E-03 0.227E-02
RMM: 17 -0.154313186539E+04 0.81850E-05 -0.13166E-05 1368 0.225E-03
251 T= 1486. E= -.14728550E+04 F= -.15431319E+04 E0= -.15430880E+04 EK= 0.55126E+02 SP= 0.15E+02 SK= 0.22E-01
Information: wavefunction orthogonal band 1202 0.8892
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154421035762E+04 -0.10785E+01 -0.16539E+00 2422 0.913E-01 0.736E-01
RMM: 2 -0.154428353940E+04 -0.73182E-01 -0.37003E-01 2872 0.337E-01 0.155E+00
RMM: 3 -0.154473406237E+04 -0.45052E+00 -0.82485E-02 2661 0.155E-01 0.496E+00
RMM: 4 -0.154498635593E+04 -0.25229E+00 -0.72377E-02 2556 0.139E-01 0.649E+00
RMM: 5 -0.154437401426E+04 0.61234E+00 -0.40478E-02 2538 0.121E-01 0.213E+00
RMM: 6 -0.154426971522E+04 0.10430E+00 -0.18208E-02 2516 0.849E-02 0.100E+00
RMM: 7 -0.154425370223E+04 0.16013E-01 -0.82186E-03 2499 0.548E-02 0.559E-01
RMM: 8 -0.154426744181E+04 -0.13740E-01 -0.57361E-03 2576 0.408E-02 0.593E-01
RMM: 9 -0.154425622758E+04 0.11214E-01 -0.41814E-03 2605 0.313E-02 0.593E-01
RMM: 10 -0.154424954017E+04 0.66874E-02 -0.19189E-03 2494 0.270E-02 0.309E-01
RMM: 11 -0.154424911147E+04 0.42870E-03 -0.13535E-03 2509 0.231E-02 0.251E-01
RMM: 12 -0.154424860866E+04 0.50281E-03 -0.79057E-04 2450 0.189E-02 0.150E-01
RMM: 13 -0.154424825172E+04 0.35694E-03 -0.31307E-04 2419 0.124E-02 0.762E-02
RMM: 14 -0.154424821181E+04 0.39912E-04 -0.11929E-04 2373 0.694E-03 0.512E-02
RMM: 15 -0.154424819752E+04 0.14289E-04 -0.54223E-05 1968 0.419E-03 0.446E-02
RMM: 16 -0.154424814849E+04 0.49032E-04 -0.26808E-05 1592 0.326E-03 0.237E-02
RMM: 17 -0.154424814562E+04 0.28663E-05 -0.14970E-05 1368 0.251E-03
252 T= 1522. E= -.14729049E+04 F= -.15442481E+04 E0= -.15441964E+04 EK= 0.56446E+02 SP= 0.15E+02 SK= 0.21E-01
Information: wavefunction orthogonal band 1208 0.8989
Information: wavefunction orthogonal band 1210 0.8975
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154492875587E+04 -0.68061E+00 -0.17659E+00 2422 0.953E-01 0.791E-01
RMM: 2 -0.154552307790E+04 -0.59432E+00 -0.37641E-01 2820 0.359E-01 0.440E+00
RMM: 3 -0.154503591231E+04 0.48717E+00 -0.85096E-02 2592 0.164E-01 0.220E+00
RMM: 4 -0.154606427923E+04 -0.10284E+01 -0.81056E-02 2586 0.144E-01 0.846E+00
RMM: 5 -0.154521675943E+04 0.84752E+00 -0.76557E-02 2647 0.151E-01 0.353E+00
RMM: 6 -0.154498025279E+04 0.23651E+00 -0.26645E-02 2483 0.110E-01 0.829E-01
RMM: 7 -0.154497013811E+04 0.10115E-01 -0.90919E-03 2495 0.617E-02 0.650E-01
RMM: 8 -0.154498408133E+04 -0.13943E-01 -0.71584E-03 2569 0.454E-02 0.787E-01
RMM: 9 -0.154497207519E+04 0.12006E-01 -0.44430E-03 2557 0.348E-02 0.410E-01
RMM: 10 -0.154496799266E+04 0.40825E-02 -0.19980E-03 2493 0.265E-02 0.271E-01
RMM: 11 -0.154496863394E+04 -0.64128E-03 -0.15537E-03 2554 0.223E-02 0.267E-01
RMM: 12 -0.154496689749E+04 0.17365E-02 -0.85818E-04 2490 0.184E-02 0.194E-01
RMM: 13 -0.154496591886E+04 0.97863E-03 -0.37392E-04 2427 0.130E-02 0.982E-02
RMM: 14 -0.154496594815E+04 -0.29292E-04 -0.15947E-04 2399 0.795E-03 0.739E-02
RMM: 15 -0.154496581771E+04 0.13044E-03 -0.83091E-05 2191 0.498E-03 0.439E-02
RMM: 16 -0.154496578679E+04 0.30916E-04 -0.28046E-05 1625 0.336E-03 0.234E-02
RMM: 17 -0.154496578199E+04 0.48003E-05 -0.13790E-05 1367 0.231E-03
253 T= 1547. E= -.14729097E+04 F= -.15449658E+04 E0= -.15449123E+04 EK= 0.57397E+02 SP= 0.15E+02 SK= 0.16E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154517034983E+04 -0.20456E+00 -0.19362E+00 2422 0.991E-01 0.761E-01
RMM: 2 -0.154595308354E+04 -0.78273E+00 -0.42121E-01 2829 0.378E-01 0.546E+00
RMM: 3 -0.154527004063E+04 0.68304E+00 -0.90568E-02 2591 0.172E-01 0.216E+00
RMM: 4 -0.154602220414E+04 -0.75216E+00 -0.77389E-02 2633 0.140E-01 0.658E+00
RMM: 5 -0.154545619402E+04 0.56601E+00 -0.75072E-02 2661 0.144E-01 0.346E+00
RMM: 6 -0.154521946836E+04 0.23673E+00 -0.24890E-02 2482 0.102E-01 0.714E-01
RMM: 7 -0.154521702252E+04 0.24458E-02 -0.95348E-03 2539 0.595E-02 0.536E-01
RMM: 8 -0.154525235415E+04 -0.35332E-01 -0.10231E-02 2660 0.471E-02 0.994E-01
RMM: 9 -0.154521380868E+04 0.38545E-01 -0.59472E-03 2580 0.416E-02 0.411E-01
RMM: 10 -0.154521416590E+04 -0.35722E-03 -0.27060E-03 2503 0.311E-02 0.358E-01
RMM: 11 -0.154521392073E+04 0.24516E-03 -0.16006E-03 2491 0.250E-02 0.287E-01
RMM: 12 -0.154521227920E+04 0.16415E-02 -0.95657E-04 2482 0.197E-02 0.203E-01
RMM: 13 -0.154521158995E+04 0.68925E-03 -0.34662E-04 2422 0.129E-02 0.999E-02
RMM: 14 -0.154521136936E+04 0.22059E-03 -0.16020E-04 2435 0.787E-03 0.588E-02
RMM: 15 -0.154521134321E+04 0.26145E-04 -0.65832E-05 2083 0.498E-03 0.386E-02
RMM: 16 -0.154521132596E+04 0.17255E-04 -0.37415E-05 1711 0.338E-03 0.300E-02
RMM: 17 -0.154521132158E+04 0.43769E-05 -0.18967E-05 1389 0.269E-03
254 T= 1560. E= -.14728670E+04 F= -.15452113E+04 E0= -.15451661E+04 EK= 0.57881E+02 SP= 0.14E+02 SK= 0.96E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154540922377E+04 -0.19790E+00 -0.19165E+00 2421 0.985E-01 0.706E-01
RMM: 2 -0.154546928433E+04 -0.60061E-01 -0.42741E-01 2886 0.365E-01 0.953E-01
RMM: 3 -0.154610399187E+04 -0.63471E+00 -0.96760E-02 2687 0.164E-01 0.540E+00
RMM: 4 -0.154599125827E+04 0.11273E+00 -0.55678E-02 2505 0.134E-01 0.602E+00
RMM: 5 -0.154551369504E+04 0.47756E+00 -0.29541E-02 2508 0.109E-01 0.181E+00
RMM: 6 -0.154548556644E+04 0.28129E-01 -0.16089E-02 2543 0.783E-02 0.101E+00
RMM: 7 -0.154546030974E+04 0.25257E-01 -0.74985E-03 2501 0.511E-02 0.656E-01
RMM: 8 -0.154548549660E+04 -0.25187E-01 -0.79573E-03 2654 0.442E-02 0.930E-01
RMM: 9 -0.154545587952E+04 0.29617E-01 -0.44753E-03 2582 0.357E-02 0.411E-01
RMM: 10 -0.154545446962E+04 0.14099E-02 -0.22008E-03 2507 0.292E-02 0.240E-01
RMM: 11 -0.154545666793E+04 -0.21983E-02 -0.19081E-03 2590 0.250E-02 0.274E-01
RMM: 12 -0.154545468729E+04 0.19806E-02 -0.12172E-03 2559 0.202E-02 0.200E-01
RMM: 13 -0.154545365282E+04 0.10345E-02 -0.40296E-04 2420 0.135E-02 0.907E-02
RMM: 14 -0.154545354828E+04 0.10453E-03 -0.13646E-04 2396 0.765E-03 0.482E-02
RMM: 15 -0.154545352169E+04 0.26588E-04 -0.60462E-05 2045 0.448E-03 0.359E-02
RMM: 16 -0.154545351482E+04 0.68765E-05 -0.25770E-05 1575 0.305E-03
255 T= 1571. E= -.14728524E+04 F= -.15454535E+04 E0= -.15454221E+04 EK= 0.58279E+02 SP= 0.14E+02 SK= 0.38E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154584132962E+04 -0.38781E+00 -0.16898E+00 2423 0.911E-01 0.655E-01
RMM: 2 -0.154593293931E+04 -0.91610E-01 -0.42531E-01 2919 0.342E-01 0.196E+00
RMM: 3 -0.154611243030E+04 -0.17949E+00 -0.74324E-02 2718 0.146E-01 0.389E+00
RMM: 4 -0.154626329256E+04 -0.15086E+00 -0.54764E-02 2690 0.112E-01 0.301E+00
RMM: 5 -0.154599425210E+04 0.26904E+00 -0.23824E-02 2518 0.877E-02 0.221E+00
RMM: 6 -0.154590980204E+04 0.84450E-01 -0.17361E-02 2581 0.694E-02 0.117E+00
RMM: 7 -0.154589243776E+04 0.17364E-01 -0.78811E-03 2523 0.516E-02 0.551E-01
RMM: 8 -0.154590788924E+04 -0.15451E-01 -0.66041E-03 2632 0.399E-02 0.813E-01
RMM: 9 -0.154588864881E+04 0.19240E-01 -0.40155E-03 2580 0.351E-02 0.467E-01
RMM: 10 -0.154588735962E+04 0.12892E-02 -0.21005E-03 2530 0.278E-02 0.277E-01
RMM: 11 -0.154588693231E+04 0.42731E-03 -0.14303E-03 2534 0.223E-02 0.218E-01
RMM: 12 -0.154588636751E+04 0.56480E-03 -0.87840E-04 2511 0.184E-02 0.208E-01
RMM: 13 -0.154588547251E+04 0.89500E-03 -0.32053E-04 2422 0.125E-02 0.797E-02
RMM: 14 -0.154588539553E+04 0.76971E-04 -0.10651E-04 2345 0.689E-03 0.448E-02
RMM: 15 -0.154588539166E+04 0.38781E-05 -0.42333E-05 1773 0.391E-03
256 T= 1584. E= -.14728908E+04 F= -.15458854E+04 E0= -.15458652E+04 EK= 0.58745E+02 SP= 0.14E+02 SK= 0.36E-03
Information: wavefunction orthogonal band 1206 0.8980
Information: wavefunction orthogonal band 1210 0.8958
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154602514547E+04 -0.13975E+00 -0.16236E+00 2423 0.896E-01 0.713E-01
RMM: 2 -0.154608789195E+04 -0.62746E-01 -0.39456E-01 2923 0.337E-01 0.116E+00
RMM: 3 -0.154665485872E+04 -0.56697E+00 -0.86002E-02 2605 0.159E-01 0.543E+00
RMM: 4 -0.154694104913E+04 -0.28619E+00 -0.74002E-02 2550 0.140E-01 0.630E+00
RMM: 5 -0.154613163476E+04 0.80941E+00 -0.33457E-02 2513 0.116E-01 0.176E+00
RMM: 6 -0.154609886608E+04 0.32769E-01 -0.25211E-02 2579 0.894E-02 0.101E+00
RMM: 7 -0.154607001862E+04 0.28847E-01 -0.85873E-03 2459 0.564E-02 0.619E-01
RMM: 8 -0.154608700964E+04 -0.16991E-01 -0.64396E-03 2567 0.427E-02 0.923E-01
RMM: 9 -0.154607216568E+04 0.14844E-01 -0.38646E-03 2549 0.341E-02 0.519E-01
RMM: 10 -0.154606660702E+04 0.55587E-02 -0.18529E-03 2485 0.266E-02 0.217E-01
RMM: 11 -0.154606638042E+04 0.22660E-03 -0.10968E-03 2478 0.207E-02 0.227E-01
RMM: 12 -0.154606596411E+04 0.41631E-03 -0.75204E-04 2483 0.181E-02 0.191E-01
RMM: 13 -0.154606558227E+04 0.38185E-03 -0.34187E-04 2417 0.130E-02 0.835E-02
RMM: 14 -0.154606552764E+04 0.54629E-04 -0.13617E-04 2417 0.725E-03 0.553E-02
RMM: 15 -0.154606549616E+04 0.31480E-04 -0.52004E-05 1923 0.419E-03 0.289E-02
RMM: 16 -0.154606548585E+04 0.10304E-04 -0.22391E-05 1541 0.268E-03 0.257E-02
RMM: 17 -0.154606547340E+04 0.12459E-04 -0.97755E-06 1365 0.192E-03 0.135E-02
RMM: 18 -0.154606547151E+04 0.18851E-05 -0.54617E-06 1365 0.146E-03
257 T= 1588. E= -.14729145E+04 F= -.15460655E+04 E0= -.15460531E+04 EK= 0.58895E+02 SP= 0.14E+02 SK= 0.80E-03
Information: wavefunction orthogonal band 1207 0.8892
Information: wavefunction orthogonal band 1209 0.8965
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154556777476E+04 0.49770E+00 -0.17798E+00 2424 0.955E-01 0.756E-01
RMM: 2 -0.154570177822E+04 -0.13400E+00 -0.38247E-01 2870 0.352E-01 0.189E+00
RMM: 3 -0.154581892137E+04 -0.11714E+00 -0.79893E-02 2662 0.153E-01 0.307E+00
RMM: 4 -0.154620918388E+04 -0.39026E+00 -0.61828E-02 2526 0.135E-01 0.644E+00
RMM: 5 -0.154579071356E+04 0.41847E+00 -0.37146E-02 2528 0.111E-01 0.279E+00
RMM: 6 -0.154562186770E+04 0.16885E+00 -0.18325E-02 2502 0.891E-02 0.944E-01
RMM: 7 -0.154561068679E+04 0.11181E-01 -0.74323E-03 2492 0.549E-02 0.494E-01
RMM: 8 -0.154563058233E+04 -0.19896E-01 -0.64566E-03 2595 0.407E-02 0.682E-01
RMM: 9 -0.154561030355E+04 0.20279E-01 -0.39658E-03 2572 0.319E-02 0.479E-01
RMM: 10 -0.154560775178E+04 0.25518E-02 -0.20440E-03 2505 0.274E-02 0.275E-01
RMM: 11 -0.154560779461E+04 -0.42832E-04 -0.14088E-03 2527 0.227E-02 0.239E-01
RMM: 12 -0.154560662995E+04 0.11647E-02 -0.73807E-04 2464 0.181E-02 0.125E-01
RMM: 13 -0.154560650604E+04 0.12391E-03 -0.30379E-04 2423 0.117E-02 0.924E-02
RMM: 14 -0.154560641417E+04 0.91867E-04 -0.11451E-04 2363 0.685E-03 0.515E-02
RMM: 15 -0.154560637216E+04 0.42010E-04 -0.46542E-05 1836 0.427E-03 0.327E-02
RMM: 16 -0.154560636279E+04 0.93716E-05 -0.22889E-05 1509 0.298E-03
258 T= 1573. E= -.14728940E+04 F= -.15456064E+04 E0= -.15455992E+04 EK= 0.58365E+02 SP= 0.14E+02 SK= 0.53E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154471504197E+04 0.89133E+00 -0.17612E+00 2422 0.959E-01 0.782E-01
RMM: 2 -0.154570752339E+04 -0.99248E+00 -0.40891E-01 2799 0.364E-01 0.564E+00
RMM: 3 -0.154482479475E+04 0.88273E+00 -0.10087E-01 2550 0.180E-01 0.238E+00
RMM: 4 -0.154534496686E+04 -0.52017E+00 -0.69359E-02 2638 0.133E-01 0.604E+00
RMM: 5 -0.154505252622E+04 0.29244E+00 -0.77527E-02 2690 0.139E-01 0.359E+00
RMM: 6 -0.154475864236E+04 0.29388E+00 -0.29107E-02 2494 0.108E-01 0.614E-01
RMM: 7 -0.154476014238E+04 -0.15000E-02 -0.13404E-02 2599 0.608E-02 0.527E-01
RMM: 8 -0.154477670730E+04 -0.16565E-01 -0.77698E-03 2574 0.439E-02 0.722E-01
RMM: 9 -0.154475597371E+04 0.20734E-01 -0.46564E-03 2548 0.357E-02 0.530E-01
RMM: 10 -0.154475223616E+04 0.37375E-02 -0.22938E-03 2483 0.301E-02 0.272E-01
RMM: 11 -0.154475326698E+04 -0.10308E-02 -0.17362E-03 2532 0.246E-02 0.248E-01
RMM: 12 -0.154475157189E+04 0.16951E-02 -0.84253E-04 2476 0.188E-02 0.155E-01
RMM: 13 -0.154475121750E+04 0.35440E-03 -0.32568E-04 2411 0.123E-02 0.864E-02
RMM: 14 -0.154475112460E+04 0.92899E-04 -0.11334E-04 2340 0.698E-03 0.512E-02
RMM: 15 -0.154475110094E+04 0.23656E-04 -0.56245E-05 2012 0.455E-03 0.384E-02
RMM: 16 -0.154475108696E+04 0.13986E-04 -0.31948E-05 1661 0.338E-03 0.249E-02
RMM: 17 -0.154475108314E+04 0.38173E-05 -0.15939E-05 1372 0.240E-03
259 T= 1547. E= -.14728522E+04 F= -.15447511E+04 E0= -.15447456E+04 EK= 0.57392E+02 SP= 0.14E+02 SK= 0.11E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154396522041E+04 0.78587E+00 -0.16282E+00 2421 0.920E-01 0.703E-01
RMM: 2 -0.154432947017E+04 -0.36425E+00 -0.38810E-01 2850 0.345E-01 0.322E+00
RMM: 3 -0.154408119661E+04 0.24827E+00 -0.78295E-02 2638 0.154E-01 0.227E+00
RMM: 4 -0.154472225091E+04 -0.64105E+00 -0.62946E-02 2569 0.129E-01 0.678E+00
RMM: 5 -0.154425116297E+04 0.47109E+00 -0.63552E-02 2668 0.130E-01 0.306E+00
RMM: 6 -0.154401904687E+04 0.23212E+00 -0.25614E-02 2501 0.102E-01 0.817E-01
RMM: 7 -0.154402506964E+04 -0.60228E-02 -0.13459E-02 2645 0.574E-02 0.626E-01
RMM: 8 -0.154401381659E+04 0.11253E-01 -0.60232E-03 2507 0.409E-02 0.730E-01
RMM: 9 -0.154400575208E+04 0.80645E-02 -0.35725E-03 2509 0.361E-02 0.440E-01
RMM: 10 -0.154400403455E+04 0.17175E-02 -0.17044E-03 2451 0.273E-02 0.220E-01
RMM: 11 -0.154400416630E+04 -0.13175E-03 -0.12734E-03 2509 0.214E-02 0.248E-01
RMM: 12 -0.154400343454E+04 0.73176E-03 -0.68393E-04 2470 0.175E-02 0.161E-01
RMM: 13 -0.154400314459E+04 0.28994E-03 -0.28849E-04 2416 0.117E-02 0.708E-02
RMM: 14 -0.154400309126E+04 0.53329E-04 -0.10669E-04 2372 0.657E-03 0.462E-02
RMM: 15 -0.154400306971E+04 0.21554E-04 -0.48039E-05 1860 0.418E-03 0.350E-02
RMM: 16 -0.154400306559E+04 0.41172E-05 -0.24114E-05 1516 0.309E-03
260 T= 1522. E= -.14728370E+04 F= -.15440031E+04 E0= -.15439956E+04 EK= 0.56457E+02 SP= 0.15E+02 SK= 0.16E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154345285540E+04 0.55021E+00 -0.15617E+00 2422 0.906E-01 0.702E-01
RMM: 2 -0.154351631912E+04 -0.63464E-01 -0.36439E-01 2887 0.331E-01 0.109E+00
RMM: 3 -0.154396667307E+04 -0.45035E+00 -0.83440E-02 2658 0.152E-01 0.498E+00
RMM: 4 -0.154411683591E+04 -0.15016E+00 -0.64989E-02 2546 0.135E-01 0.501E+00
RMM: 5 -0.154368918823E+04 0.42765E+00 -0.35981E-02 2521 0.111E-01 0.345E+00
RMM: 6 -0.154349890313E+04 0.19029E+00 -0.19035E-02 2517 0.859E-02 0.678E-01
RMM: 7 -0.154350734901E+04 -0.84459E-02 -0.12682E-02 2654 0.545E-02 0.608E-01
RMM: 8 -0.154351228021E+04 -0.49312E-02 -0.79691E-03 2613 0.415E-02 0.761E-01
RMM: 9 -0.154349256143E+04 0.19719E-01 -0.33443E-03 2486 0.347E-02 0.344E-01
RMM: 10 -0.154349359653E+04 -0.10351E-02 -0.18893E-03 2518 0.251E-02 0.270E-01
RMM: 11 -0.154349241419E+04 0.11823E-02 -0.13279E-03 2552 0.206E-02 0.227E-01
RMM: 12 -0.154349158526E+04 0.82893E-03 -0.82035E-04 2498 0.182E-02 0.147E-01
RMM: 13 -0.154349122618E+04 0.35908E-03 -0.31036E-04 2416 0.123E-02 0.906E-02
RMM: 14 -0.154349116121E+04 0.64969E-04 -0.10517E-04 2333 0.680E-03 0.579E-02
RMM: 15 -0.154349113773E+04 0.23476E-04 -0.45105E-05 1889 0.422E-03 0.387E-02
RMM: 16 -0.154349112688E+04 0.10852E-04 -0.24070E-05 1526 0.301E-03 0.237E-02
RMM: 17 -0.154349111894E+04 0.79435E-05 -0.12265E-05 1367 0.224E-03
261 T= 1502. E= -.14728488E+04 F= -.15434911E+04 E0= -.15434822E+04 EK= 0.55715E+02 SP= 0.15E+02 SK= 0.17E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154298274027E+04 0.50839E+00 -0.16831E+00 2422 0.931E-01 0.764E-01
RMM: 2 -0.154313879975E+04 -0.15606E+00 -0.39569E-01 2880 0.344E-01 0.210E+00
RMM: 3 -0.154328004359E+04 -0.14124E+00 -0.82450E-02 2638 0.155E-01 0.342E+00
RMM: 4 -0.154438565765E+04 -0.11056E+01 -0.92538E-02 2584 0.154E-01 0.951E+00
RMM: 5 -0.154312138226E+04 0.12643E+01 -0.64953E-02 2563 0.149E-01 0.198E+00
RMM: 6 -0.154304139432E+04 0.79988E-01 -0.18939E-02 2466 0.972E-02 0.915E-01
RMM: 7 -0.154303862268E+04 0.27716E-02 -0.10029E-02 2567 0.564E-02 0.652E-01
RMM: 8 -0.154305436104E+04 -0.15738E-01 -0.89815E-03 2620 0.449E-02 0.997E-01
RMM: 9 -0.154302677101E+04 0.27590E-01 -0.38449E-03 2498 0.369E-02 0.403E-01
RMM: 10 -0.154302532929E+04 0.14417E-02 -0.18428E-03 2491 0.264E-02 0.248E-01
RMM: 11 -0.154302613415E+04 -0.80486E-03 -0.14246E-03 2540 0.225E-02 0.242E-01
RMM: 12 -0.154302475048E+04 0.13837E-02 -0.80956E-04 2501 0.179E-02 0.158E-01
RMM: 13 -0.154302437811E+04 0.37237E-03 -0.32067E-04 2416 0.122E-02 0.768E-02
RMM: 14 -0.154302432688E+04 0.51231E-04 -0.11577E-04 2350 0.718E-03 0.501E-02
RMM: 15 -0.154302429797E+04 0.28904E-04 -0.50942E-05 1882 0.438E-03 0.336E-02
RMM: 16 -0.154302428827E+04 0.97005E-05 -0.26318E-05 1588 0.313E-03
262 T= 1484. E= -.14728447E+04 F= -.15430243E+04 E0= -.15430162E+04 EK= 0.55035E+02 SP= 0.15E+02 SK= 0.16E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154252154062E+04 0.50276E+00 -0.17152E+00 2421 0.933E-01 0.742E-01
RMM: 2 -0.154256835397E+04 -0.46813E-01 -0.40785E-01 2895 0.347E-01 0.759E-01
RMM: 3 -0.154415274894E+04 -0.15844E+01 -0.12424E-01 2612 0.182E-01 0.972E+00
RMM: 4 -0.154266735553E+04 0.14854E+01 -0.64671E-02 2493 0.155E-01 0.187E+00
RMM: 5 -0.154274124217E+04 -0.73887E-01 -0.31945E-02 2579 0.107E-01 0.273E+00
RMM: 6 -0.154259322666E+04 0.14802E+00 -0.17467E-02 2528 0.712E-02 0.147E+00
RMM: 7 -0.154256713354E+04 0.26093E-01 -0.87632E-03 2489 0.585E-02 0.497E-01
RMM: 8 -0.154258216338E+04 -0.15030E-01 -0.48818E-03 2525 0.397E-02 0.694E-01
RMM: 9 -0.154256998576E+04 0.12178E-01 -0.38273E-03 2595 0.303E-02 0.497E-01
RMM: 10 -0.154256493678E+04 0.50490E-02 -0.17270E-03 2488 0.259E-02 0.276E-01
RMM: 11 -0.154256785636E+04 -0.29196E-02 -0.21448E-03 2686 0.235E-02 0.295E-01
RMM: 12 -0.154256469695E+04 0.31594E-02 -0.13339E-03 2625 0.206E-02 0.131E-01
RMM: 13 -0.154256423810E+04 0.45885E-03 -0.39230E-04 2422 0.134E-02 0.814E-02
RMM: 14 -0.154256417504E+04 0.63058E-04 -0.11608E-04 2358 0.710E-03 0.512E-02
RMM: 15 -0.154256417075E+04 0.42895E-05 -0.51221E-05 1883 0.414E-03
263 T= 1466. E= -.14728337E+04 F= -.15425642E+04 E0= -.15425586E+04 EK= 0.54386E+02 SP= 0.15E+02 SK= 0.13E-01
Information: wavefunction orthogonal band 1210 0.8969
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154222749185E+04 0.33668E+00 -0.15974E+00 2422 0.905E-01 0.720E-01
RMM: 2 -0.154269195698E+04 -0.46447E+00 -0.40067E-01 2848 0.345E-01 0.469E+00
RMM: 3 -0.154232268290E+04 0.36927E+00 -0.77715E-02 2637 0.156E-01 0.217E+00
RMM: 4 -0.154263088933E+04 -0.30821E+00 -0.76190E-02 2588 0.140E-01 0.405E+00
RMM: 5 -0.154258460152E+04 0.46288E-01 -0.52501E-02 2598 0.114E-01 0.277E+00
RMM: 6 -0.154228413995E+04 0.30046E+00 -0.24215E-02 2525 0.876E-02 0.985E-01
RMM: 7 -0.154227266750E+04 0.11472E-01 -0.89093E-03 2520 0.554E-02 0.531E-01
RMM: 8 -0.154227786713E+04 -0.51996E-02 -0.52479E-03 2600 0.361E-02 0.747E-01
RMM: 9 -0.154226962179E+04 0.82453E-02 -0.39920E-03 2577 0.350E-02 0.374E-01
RMM: 10 -0.154227025717E+04 -0.63538E-03 -0.23762E-03 2534 0.286E-02 0.317E-01
RMM: 11 -0.154226776809E+04 0.24891E-02 -0.13828E-03 2504 0.223E-02 0.204E-01
RMM: 12 -0.154226679586E+04 0.97224E-03 -0.71101E-04 2457 0.172E-02 0.130E-01
RMM: 13 -0.154226653092E+04 0.26494E-03 -0.24689E-04 2407 0.110E-02 0.783E-02
RMM: 14 -0.154226647700E+04 0.53917E-04 -0.10435E-04 2329 0.667E-03 0.565E-02
RMM: 15 -0.154226643795E+04 0.39049E-04 -0.46512E-05 1852 0.437E-03 0.307E-02
RMM: 16 -0.154226644289E+04 -0.49416E-05 -0.29092E-05 1611 0.312E-03
264 T= 1454. E= -.14728284E+04 F= -.15422664E+04 E0= -.15422631E+04 EK= 0.53925E+02 SP= 0.16E+02 SK= 0.83E-02
Information: wavefunction orthogonal band 1207 0.8995
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154220607353E+04 0.60364E-01 -0.15361E+00 2421 0.892E-01 0.671E-01
RMM: 2 -0.154236579908E+04 -0.15973E+00 -0.36551E-01 2870 0.333E-01 0.259E+00
RMM: 3 -0.154240030470E+04 -0.34506E-01 -0.73609E-02 2647 0.149E-01 0.315E+00
RMM: 4 -0.154329860426E+04 -0.89830E+00 -0.73195E-02 2585 0.130E-01 0.654E+00
RMM: 5 -0.154232664966E+04 0.97195E+00 -0.45088E-02 2547 0.124E-01 0.179E+00
RMM: 6 -0.154225990936E+04 0.66740E-01 -0.20839E-02 2507 0.862E-02 0.103E+00
RMM: 7 -0.154225380401E+04 0.61054E-02 -0.87900E-03 2563 0.524E-02 0.586E-01
RMM: 8 -0.154226419355E+04 -0.10390E-01 -0.65694E-03 2568 0.407E-02 0.846E-01
RMM: 9 -0.154224563072E+04 0.18563E-01 -0.39964E-03 2537 0.367E-02 0.415E-01
RMM: 10 -0.154224499121E+04 0.63951E-03 -0.19306E-03 2497 0.267E-02 0.264E-01
RMM: 11 -0.154224398070E+04 0.10105E-02 -0.12279E-03 2479 0.225E-02 0.214E-01
RMM: 12 -0.154224350940E+04 0.47130E-03 -0.64205E-04 2447 0.172E-02 0.140E-01
RMM: 13 -0.154224334244E+04 0.16696E-03 -0.25534E-04 2413 0.111E-02 0.873E-02
RMM: 14 -0.154224328414E+04 0.58298E-04 -0.10711E-04 2346 0.666E-03 0.612E-02
RMM: 15 -0.154224323896E+04 0.45181E-04 -0.45871E-05 1823 0.420E-03 0.378E-02
RMM: 16 -0.154224323203E+04 0.69295E-05 -0.19259E-05 1454 0.279E-03
265 T= 1449. E= -.14728358E+04 F= -.15422432E+04 E0= -.15422397E+04 EK= 0.53769E+02 SP= 0.16E+02 SK= 0.41E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154244037085E+04 -0.19713E+00 -0.16487E+00 2421 0.919E-01 0.687E-01
RMM: 2 -0.154254211381E+04 -0.10174E+00 -0.39263E-01 2894 0.339E-01 0.170E+00
RMM: 3 -0.154268208904E+04 -0.13998E+00 -0.75600E-02 2624 0.151E-01 0.307E+00
RMM: 4 -0.154274359624E+04 -0.61507E-01 -0.40902E-02 2503 0.116E-01 0.457E+00
RMM: 5 -0.154258564328E+04 0.15795E+00 -0.22861E-02 2525 0.878E-02 0.219E+00
RMM: 6 -0.154251218465E+04 0.73459E-01 -0.14530E-02 2518 0.739E-02 0.966E-01
RMM: 7 -0.154248296033E+04 0.29224E-01 -0.50404E-03 2449 0.458E-02 0.452E-01
RMM: 8 -0.154250633640E+04 -0.23376E-01 -0.65123E-03 2648 0.398E-02 0.887E-01
RMM: 9 -0.154248226569E+04 0.24071E-01 -0.38627E-03 2593 0.335E-02 0.352E-01
RMM: 10 -0.154248134126E+04 0.92443E-03 -0.18907E-03 2511 0.273E-02 0.240E-01
RMM: 11 -0.154248148675E+04 -0.14549E-03 -0.11160E-03 2472 0.215E-02 0.205E-01
RMM: 12 -0.154248113009E+04 0.35666E-03 -0.67038E-04 2466 0.166E-02 0.125E-01
RMM: 13 -0.154248065614E+04 0.47394E-03 -0.24536E-04 2429 0.102E-02 0.883E-02
RMM: 14 -0.154248050511E+04 0.15104E-03 -0.97014E-05 2346 0.634E-03 0.453E-02
RMM: 15 -0.154248047459E+04 0.30518E-04 -0.38132E-05 1720 0.382E-03 0.309E-02
RMM: 16 -0.154248046813E+04 0.64593E-05 -0.15742E-05 1368 0.259E-03
266 T= 1454. E= -.14728351E+04 F= -.15424805E+04 E0= -.15424731E+04 EK= 0.53926E+02 SP= 0.16E+02 SK= 0.14E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154295015617E+04 -0.46968E+00 -0.17605E+00 2421 0.939E-01 0.750E-01
RMM: 2 -0.154317386981E+04 -0.22371E+00 -0.43510E-01 2895 0.348E-01 0.270E+00
RMM: 3 -0.154311701516E+04 0.56855E-01 -0.75370E-02 2685 0.151E-01 0.312E+00
RMM: 4 -0.154352707062E+04 -0.41006E+00 -0.73698E-02 2582 0.138E-01 0.498E+00
RMM: 5 -0.154338928067E+04 0.13779E+00 -0.74111E-02 2696 0.133E-01 0.329E+00
RMM: 6 -0.154300284468E+04 0.38644E+00 -0.29686E-02 2498 0.101E-01 0.811E-01
RMM: 7 -0.154299966674E+04 0.31779E-02 -0.14227E-02 2628 0.619E-02 0.477E-01
RMM: 8 -0.154299976207E+04 -0.95327E-04 -0.46223E-03 2474 0.415E-02 0.545E-01
RMM: 9 -0.154300858653E+04 -0.88245E-02 -0.41300E-03 2570 0.344E-02 0.682E-01
RMM: 10 -0.154299510019E+04 0.13486E-01 -0.23367E-03 2531 0.284E-02 0.252E-01
RMM: 11 -0.154299482013E+04 0.28006E-03 -0.12459E-03 2460 0.235E-02 0.207E-01
RMM: 12 -0.154299439209E+04 0.42803E-03 -0.57627E-04 2429 0.169E-02 0.114E-01
RMM: 13 -0.154299429791E+04 0.94181E-04 -0.22559E-04 2406 0.101E-02 0.841E-02
RMM: 14 -0.154299424940E+04 0.48509E-04 -0.98364E-05 2389 0.620E-03 0.516E-02
RMM: 15 -0.154299422954E+04 0.19859E-04 -0.43059E-05 1784 0.405E-03 0.296E-02
RMM: 16 -0.154299422041E+04 0.91387E-05 -0.20796E-05 1476 0.287E-03
267 T= 1466. E= -.14728514E+04 F= -.15429942E+04 E0= -.15429794E+04 EK= 0.54384E+02 SP= 0.16E+02 SK= 0.24E-03
Information: wavefunction orthogonal band 1208 0.8925
Information: wavefunction orthogonal band 1210 0.8927
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154358676906E+04 -0.59254E+00 -0.16679E+00 2421 0.919E-01 0.727E-01
RMM: 2 -0.154363064993E+04 -0.43881E-01 -0.40075E-01 2897 0.340E-01 0.552E-01
RMM: 3 -0.154421641520E+04 -0.58577E+00 -0.11109E-01 2699 0.166E-01 0.360E+00
RMM: 4 -0.154383919905E+04 0.37722E+00 -0.46822E-02 2484 0.120E-01 0.402E+00
RMM: 5 -0.154388636728E+04 -0.47168E-01 -0.33132E-02 2553 0.102E-01 0.395E+00
RMM: 6 -0.154364884931E+04 0.23752E+00 -0.17984E-02 2530 0.783E-02 0.114E+00
RMM: 7 -0.154363362167E+04 0.15228E-01 -0.93096E-03 2540 0.590E-02 0.465E-01
RMM: 8 -0.154365283560E+04 -0.19214E-01 -0.61465E-03 2561 0.412E-02 0.808E-01
RMM: 9 -0.154363297786E+04 0.19858E-01 -0.43701E-03 2569 0.352E-02 0.500E-01
RMM: 10 -0.154362947765E+04 0.35002E-02 -0.18671E-03 2475 0.275E-02 0.247E-01
RMM: 11 -0.154362950105E+04 -0.23400E-04 -0.13152E-03 2500 0.232E-02 0.218E-01
RMM: 12 -0.154362903356E+04 0.46749E-03 -0.76126E-04 2456 0.182E-02 0.159E-01
RMM: 13 -0.154362877314E+04 0.26042E-03 -0.28981E-04 2414 0.118E-02 0.847E-02
RMM: 14 -0.154362869524E+04 0.77902E-04 -0.11397E-04 2343 0.703E-03 0.413E-02
RMM: 15 -0.154362869321E+04 0.20232E-05 -0.50598E-05 1885 0.417E-03
268 T= 1482. E= -.14728882E+04 F= -.15436287E+04 E0= -.15436033E+04 EK= 0.54972E+02 SP= 0.16E+02 SK= 0.93E-06
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154387214831E+04 -0.24345E+00 -0.16738E+00 2422 0.922E-01 0.698E-01
RMM: 2 -0.154396095102E+04 -0.88803E-01 -0.38878E-01 2887 0.348E-01 0.182E+00
RMM: 3 -0.154421149976E+04 -0.25055E+00 -0.75460E-02 2693 0.150E-01 0.452E+00
RMM: 4 -0.154482817436E+04 -0.61667E+00 -0.71735E-02 2586 0.136E-01 0.565E+00
RMM: 5 -0.154395404674E+04 0.87413E+00 -0.40196E-02 2522 0.119E-01 0.168E+00
RMM: 6 -0.154393325971E+04 0.20787E-01 -0.17061E-02 2529 0.773E-02 0.946E-01
RMM: 7 -0.154391641835E+04 0.16841E-01 -0.61343E-03 2486 0.479E-02 0.489E-01
RMM: 8 -0.154393384375E+04 -0.17425E-01 -0.62480E-03 2614 0.402E-02 0.813E-01
RMM: 9 -0.154391855058E+04 0.15293E-01 -0.45001E-03 2623 0.345E-02 0.346E-01
RMM: 10 -0.154391576646E+04 0.27841E-02 -0.16104E-03 2456 0.248E-02 0.264E-01
RMM: 11 -0.154391455287E+04 0.12136E-02 -0.11162E-03 2488 0.204E-02 0.183E-01
RMM: 12 -0.154391373837E+04 0.81451E-03 -0.55055E-04 2432 0.160E-02 0.140E-01
RMM: 13 -0.154391347650E+04 0.26186E-03 -0.20293E-04 2409 0.100E-02 0.726E-02
RMM: 14 -0.154391343268E+04 0.43821E-04 -0.82159E-05 2319 0.593E-03 0.414E-02
RMM: 15 -0.154391342486E+04 0.78181E-05 -0.35091E-05 1684 0.363E-03
269 T= 1489. E= -.14729121E+04 F= -.15439134E+04 E0= -.15438763E+04 EK= 0.55239E+02 SP= 0.16E+02 SK= 0.50E-04
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154346610507E+04 0.44733E+00 -0.19189E+00 2421 0.987E-01 0.661E-01
RMM: 2 -0.154358256921E+04 -0.11646E+00 -0.42505E-01 2878 0.373E-01 0.161E+00
RMM: 3 -0.154366223093E+04 -0.79662E-01 -0.82309E-02 2759 0.153E-01 0.262E+00
RMM: 4 -0.154365148453E+04 0.10746E-01 -0.38106E-02 2519 0.110E-01 0.239E+00
RMM: 5 -0.154377010708E+04 -0.11862E+00 -0.22451E-02 2560 0.811E-02 0.411E+00
RMM: 6 -0.154351908930E+04 0.25102E+00 -0.12636E-02 2508 0.702E-02 0.820E-01
RMM: 7 -0.154351926422E+04 -0.17492E-03 -0.74115E-03 2579 0.518E-02 0.471E-01
RMM: 8 -0.154353278585E+04 -0.13522E-01 -0.61333E-03 2620 0.372E-02 0.831E-01
RMM: 9 -0.154351216954E+04 0.20616E-01 -0.38415E-03 2557 0.359E-02 0.377E-01
RMM: 10 -0.154351249986E+04 -0.33031E-03 -0.25001E-03 2571 0.292E-02 0.260E-01
RMM: 11 -0.154351190542E+04 0.59444E-03 -0.14073E-03 2497 0.231E-02 0.241E-01
RMM: 12 -0.154351061478E+04 0.12906E-02 -0.69076E-04 2437 0.179E-02 0.112E-01
RMM: 13 -0.154351054897E+04 0.65806E-04 -0.24889E-04 2408 0.109E-02 0.921E-02
RMM: 14 -0.154351046673E+04 0.82246E-04 -0.91421E-05 2319 0.636E-03 0.467E-02
RMM: 15 -0.154351046291E+04 0.38130E-05 -0.39180E-05 1759 0.393E-03
270 T= 1479. E= -.14728901E+04 F= -.15435105E+04 E0= -.15434646E+04 EK= 0.54875E+02 SP= 0.16E+02 SK= 0.25E-03
Information: wavefunction orthogonal band 1209 0.8800
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154259162376E+04 0.91884E+00 -0.19930E+00 2423 0.100E+00 0.715E-01
RMM: 2 -0.154272692558E+04 -0.13530E+00 -0.46286E-01 2894 0.382E-01 0.190E+00
RMM: 3 -0.154282289121E+04 -0.95966E-01 -0.86431E-02 2724 0.159E-01 0.280E+00
RMM: 4 -0.154362249921E+04 -0.79961E+00 -0.69729E-02 2527 0.139E-01 0.860E+00
RMM: 5 -0.154274489585E+04 0.87760E+00 -0.48392E-02 2545 0.129E-01 0.177E+00
RMM: 6 -0.154267146408E+04 0.73432E-01 -0.18835E-02 2471 0.933E-02 0.102E+00
RMM: 7 -0.154264899756E+04 0.22467E-01 -0.82516E-03 2520 0.551E-02 0.621E-01
RMM: 8 -0.154266511421E+04 -0.16117E-01 -0.77197E-03 2587 0.452E-02 0.109E+00
RMM: 9 -0.154264291137E+04 0.22203E-01 -0.45344E-03 2530 0.394E-02 0.407E-01
RMM: 10 -0.154264171948E+04 0.11919E-02 -0.23686E-03 2512 0.294E-02 0.298E-01
RMM: 11 -0.154264037948E+04 0.13400E-02 -0.15295E-03 2504 0.241E-02 0.241E-01
RMM: 12 -0.154263955971E+04 0.81977E-03 -0.77599E-04 2443 0.189E-02 0.131E-01
RMM: 13 -0.154263933480E+04 0.22491E-03 -0.29836E-04 2413 0.122E-02 0.863E-02
RMM: 14 -0.154263928126E+04 0.53539E-04 -0.10710E-04 2362 0.670E-03 0.509E-02
RMM: 15 -0.154263926389E+04 0.17368E-04 -0.45011E-05 1787 0.402E-03 0.355E-02
RMM: 16 -0.154263925391E+04 0.99807E-05 -0.19964E-05 1476 0.278E-03
271 T= 1457. E= -.14728589E+04 F= -.15426393E+04 E0= -.15425914E+04 EK= 0.54070E+02 SP= 0.16E+02 SK= 0.11E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154161756123E+04 0.10217E+01 -0.18896E+00 2420 0.965E-01 0.678E-01
RMM: 2 -0.154225061501E+04 -0.63305E+00 -0.49886E-01 2895 0.381E-01 0.485E+00
RMM: 3 -0.154173305532E+04 0.51756E+00 -0.89328E-02 2619 0.168E-01 0.242E+00
RMM: 4 -0.154208486082E+04 -0.35181E+00 -0.58386E-02 2638 0.124E-01 0.447E+00
RMM: 5 -0.154191801492E+04 0.16685E+00 -0.64623E-02 2680 0.124E-01 0.292E+00
RMM: 6 -0.154167284312E+04 0.24517E+00 -0.22095E-02 2486 0.914E-02 0.587E-01
RMM: 7 -0.154168526547E+04 -0.12422E-01 -0.11538E-02 2651 0.530E-02 0.691E-01
RMM: 8 -0.154167263458E+04 0.12631E-01 -0.51640E-03 2496 0.396E-02 0.659E-01
RMM: 9 -0.154166867399E+04 0.39606E-02 -0.32513E-03 2514 0.350E-02 0.371E-01
RMM: 10 -0.154166752215E+04 0.11518E-02 -0.20205E-03 2531 0.269E-02 0.252E-01
RMM: 11 -0.154166682126E+04 0.70089E-03 -0.12795E-03 2511 0.221E-02 0.230E-01
RMM: 12 -0.154166616597E+04 0.65529E-03 -0.61437E-04 2446 0.167E-02 0.140E-01
RMM: 13 -0.154166596974E+04 0.19622E-03 -0.21085E-04 2399 0.101E-02 0.731E-02
RMM: 14 -0.154166590952E+04 0.60221E-04 -0.84036E-05 2275 0.579E-03 0.422E-02
RMM: 15 -0.154166590057E+04 0.89548E-05 -0.39764E-05 1731 0.384E-03
272 T= 1434. E= -.14728361E+04 F= -.15416659E+04 E0= -.15416205E+04 EK= 0.53191E+02 SP= 0.16E+02 SK= 0.40E-02
Information: wavefunction orthogonal band 1207 0.8942
Information: wavefunction orthogonal band 1209 0.8628
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154084210976E+04 0.82380E+00 -0.17696E+00 2422 0.961E-01 0.679E-01
RMM: 2 -0.154115825566E+04 -0.31615E+00 -0.40842E-01 2869 0.362E-01 0.287E+00
RMM: 3 -0.154094935332E+04 0.20890E+00 -0.79094E-02 2669 0.154E-01 0.197E+00
RMM: 4 -0.154108049807E+04 -0.13114E+00 -0.54034E-02 2587 0.121E-01 0.274E+00
RMM: 5 -0.154161684356E+04 -0.53635E+00 -0.47426E-02 2599 0.108E-01 0.720E+00
RMM: 6 -0.154089175478E+04 0.72509E+00 -0.30670E-02 2544 0.107E-01 0.793E-01
RMM: 7 -0.154089886885E+04 -0.71141E-02 -0.11597E-02 2521 0.711E-02 0.772E-01
RMM: 8 -0.154089945325E+04 -0.58440E-03 -0.76103E-03 2551 0.459E-02 0.703E-01
RMM: 9 -0.154088586128E+04 0.13592E-01 -0.39562E-03 2497 0.366E-02 0.330E-01
RMM: 10 -0.154088455032E+04 0.13110E-02 -0.17797E-03 2464 0.266E-02 0.248E-01
RMM: 11 -0.154088371786E+04 0.83246E-03 -0.14594E-03 2559 0.218E-02 0.173E-01
RMM: 12 -0.154088367801E+04 0.39847E-04 -0.70959E-04 2502 0.161E-02 0.166E-01
RMM: 13 -0.154088268202E+04 0.99599E-03 -0.25796E-04 2439 0.102E-02 0.709E-02
RMM: 14 -0.154088261632E+04 0.65709E-04 -0.11345E-04 2371 0.664E-03 0.525E-02
RMM: 15 -0.154088259558E+04 0.20740E-04 -0.44288E-05 1785 0.416E-03 0.293E-02
RMM: 16 -0.154088258594E+04 0.96360E-05 -0.17531E-05 1435 0.263E-03
273 T= 1417. E= -.14728167E+04 F= -.15408826E+04 E0= -.15408399E+04 EK= 0.52556E+02 SP= 0.15E+02 SK= 0.11E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154051334901E+04 0.36925E+00 -0.17080E+00 2421 0.945E-01 0.686E-01
RMM: 2 -0.154071261681E+04 -0.19927E+00 -0.37113E-01 2853 0.352E-01 0.214E+00
RMM: 3 -0.154066421266E+04 0.48404E-01 -0.75578E-02 2731 0.148E-01 0.228E+00
RMM: 4 -0.154132075008E+04 -0.65654E+00 -0.64217E-02 2587 0.125E-01 0.694E+00
RMM: 5 -0.154073039286E+04 0.59036E+00 -0.48612E-02 2589 0.122E-01 0.335E+00
RMM: 6 -0.154057365095E+04 0.15674E+00 -0.23866E-02 2512 0.101E-01 0.830E-01
RMM: 7 -0.154057914758E+04 -0.54966E-02 -0.14403E-02 2613 0.604E-02 0.807E-01
RMM: 8 -0.154055912254E+04 0.20025E-01 -0.65053E-03 2531 0.424E-02 0.578E-01
RMM: 9 -0.154055329425E+04 0.58283E-02 -0.31423E-03 2483 0.352E-02 0.338E-01
RMM: 10 -0.154055291750E+04 0.37675E-03 -0.15339E-03 2447 0.266E-02 0.246E-01
RMM: 11 -0.154055395840E+04 -0.10409E-02 -0.15199E-03 2591 0.213E-02 0.253E-01
RMM: 12 -0.154055186831E+04 0.20901E-02 -0.81272E-04 2496 0.178E-02 0.114E-01
RMM: 13 -0.154055162566E+04 0.24265E-03 -0.26823E-04 2412 0.112E-02 0.740E-02
RMM: 14 -0.154055157383E+04 0.51832E-04 -0.11128E-04 2375 0.641E-03 0.489E-02
RMM: 15 -0.154055154618E+04 0.27647E-04 -0.48270E-05 1854 0.404E-03 0.357E-02
RMM: 16 -0.154055153365E+04 0.12531E-04 -0.19659E-05 1462 0.281E-03 0.227E-02
RMM: 17 -0.154055152954E+04 0.41096E-05 -0.90467E-06 1365 0.189E-03
274 T= 1413. E= -.14728040E+04 F= -.15405515E+04 E0= -.15405102E+04 EK= 0.52437E+02 SP= 0.15E+02 SK= 0.23E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154078264763E+04 -0.23111E+00 -0.16586E+00 2420 0.925E-01 0.661E-01
RMM: 2 -0.154100045161E+04 -0.21780E+00 -0.37176E-01 2863 0.349E-01 0.295E+00
RMM: 3 -0.154088143909E+04 0.11901E+00 -0.71564E-02 2785 0.144E-01 0.220E+00
RMM: 4 -0.154143467834E+04 -0.55324E+00 -0.63490E-02 2589 0.127E-01 0.508E+00
RMM: 5 -0.154105040479E+04 0.38427E+00 -0.47885E-02 2603 0.114E-01 0.257E+00
RMM: 6 -0.154082702824E+04 0.22338E+00 -0.17239E-02 2475 0.809E-02 0.590E-01
RMM: 7 -0.154084075254E+04 -0.13724E-01 -0.11875E-02 2667 0.517E-02 0.823E-01
RMM: 8 -0.154083132653E+04 0.94260E-02 -0.56918E-03 2536 0.404E-02 0.660E-01
RMM: 9 -0.154082356616E+04 0.77604E-02 -0.27584E-03 2481 0.330E-02 0.328E-01
RMM: 10 -0.154082183039E+04 0.17358E-02 -0.15729E-03 2471 0.259E-02 0.188E-01
RMM: 11 -0.154082263162E+04 -0.80123E-03 -0.10986E-03 2519 0.198E-02 0.239E-01
RMM: 12 -0.154082132822E+04 0.13034E-02 -0.55206E-04 2469 0.155E-02 0.992E-02
RMM: 13 -0.154082122166E+04 0.10657E-03 -0.19683E-04 2407 0.948E-03 0.545E-02
RMM: 14 -0.154082120061E+04 0.21043E-04 -0.84108E-05 2279 0.543E-03 0.452E-02
RMM: 15 -0.154082119207E+04 0.85410E-05 -0.36412E-05 1717 0.365E-03
275 T= 1428. E= -.14728056E+04 F= -.15408212E+04 E0= -.15407805E+04 EK= 0.52981E+02 SP= 0.15E+02 SK= 0.38E-01
Information: wavefunction orthogonal band 1210 0.8628
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154165821641E+04 -0.83702E+00 -0.16470E+00 2420 0.937E-01 0.699E-01
RMM: 2 -0.154170275171E+04 -0.44535E-01 -0.35289E-01 2871 0.342E-01 0.804E-01
RMM: 3 -0.154242673135E+04 -0.72398E+00 -0.10048E-01 2610 0.170E-01 0.549E+00
RMM: 4 -0.154203816059E+04 0.38857E+00 -0.64206E-02 2565 0.130E-01 0.260E+00
RMM: 5 -0.154201006068E+04 0.28100E-01 -0.31267E-02 2545 0.974E-02 0.500E+00
RMM: 6 -0.154170530884E+04 0.30475E+00 -0.20632E-02 2534 0.866E-02 0.786E-01
RMM: 7 -0.154170933125E+04 -0.40224E-02 -0.12395E-02 2620 0.619E-02 0.775E-01
RMM: 8 -0.154171072900E+04 -0.13977E-02 -0.72613E-03 2571 0.439E-02 0.837E-01
RMM: 9 -0.154169724747E+04 0.13482E-01 -0.28844E-03 2469 0.340E-02 0.341E-01
RMM: 10 -0.154169651852E+04 0.72895E-03 -0.15911E-03 2479 0.252E-02 0.270E-01
RMM: 11 -0.154169640749E+04 0.11104E-03 -0.13115E-03 2530 0.220E-02 0.244E-01
RMM: 12 -0.154169567365E+04 0.73384E-03 -0.77170E-04 2480 0.184E-02 0.190E-01
RMM: 13 -0.154169529276E+04 0.38088E-03 -0.32339E-04 2414 0.124E-02 0.837E-02
RMM: 14 -0.154169526703E+04 0.25739E-04 -0.12247E-04 2407 0.683E-03 0.649E-02
RMM: 15 -0.154169521584E+04 0.51180E-04 -0.54326E-05 1923 0.443E-03 0.339E-02
RMM: 16 -0.154169520816E+04 0.76845E-05 -0.23215E-05 1533 0.299E-03
276 T= 1460. E= -.14728266E+04 F= -.15416952E+04 E0= -.15416553E+04 EK= 0.54177E+02 SP= 0.15E+02 SK= 0.51E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154289770463E+04 -0.12025E+01 -0.16570E+00 2420 0.938E-01 0.762E-01
RMM: 2 -0.154317721613E+04 -0.27951E+00 -0.39002E-01 2882 0.345E-01 0.302E+00
RMM: 3 -0.154303975349E+04 0.13746E+00 -0.77001E-02 2634 0.153E-01 0.243E+00
RMM: 4 -0.154376080795E+04 -0.72105E+00 -0.78318E-02 2605 0.138E-01 0.580E+00
RMM: 5 -0.154318076855E+04 0.58004E+00 -0.48167E-02 2563 0.120E-01 0.408E+00
RMM: 6 -0.154294869755E+04 0.23207E+00 -0.30200E-02 2551 0.105E-01 0.806E-01
RMM: 7 -0.154296062073E+04 -0.11923E-01 -0.10421E-02 2539 0.596E-02 0.751E-01
RMM: 8 -0.154294569489E+04 0.14926E-01 -0.60265E-03 2510 0.412E-02 0.649E-01
RMM: 9 -0.154293856883E+04 0.71261E-02 -0.30913E-03 2470 0.352E-02 0.354E-01
RMM: 10 -0.154293845544E+04 0.11339E-03 -0.17968E-03 2474 0.274E-02 0.264E-01
RMM: 11 -0.154293882173E+04 -0.36629E-03 -0.16501E-03 2604 0.226E-02 0.217E-01
RMM: 12 -0.154293784652E+04 0.97521E-03 -0.85976E-04 2509 0.175E-02 0.167E-01
RMM: 13 -0.154293712946E+04 0.71706E-03 -0.32328E-04 2413 0.121E-02 0.800E-02
RMM: 14 -0.154293707457E+04 0.54891E-04 -0.13083E-04 2350 0.745E-03 0.493E-02
RMM: 15 -0.154293706739E+04 0.71715E-05 -0.62309E-05 2065 0.470E-03
277 T= 1503. E= -.14728630E+04 F= -.15429371E+04 E0= -.15428996E+04 EK= 0.55771E+02 SP= 0.14E+02 SK= 0.56E-01
Information: wavefunction orthogonal band 1209 0.8983
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154402817852E+04 -0.10911E+01 -0.16100E+00 2420 0.923E-01 0.803E-01
RMM: 2 -0.154464547212E+04 -0.61729E+00 -0.41648E-01 2880 0.347E-01 0.476E+00
RMM: 3 -0.154414274903E+04 0.50272E+00 -0.87796E-02 2555 0.168E-01 0.222E+00
RMM: 4 -0.154520136179E+04 -0.10586E+01 -0.90100E-02 2572 0.151E-01 0.837E+00
RMM: 5 -0.154418267170E+04 0.10187E+01 -0.64790E-02 2580 0.141E-01 0.179E+00
RMM: 6 -0.154408913655E+04 0.93535E-01 -0.18248E-02 2458 0.921E-02 0.840E-01
RMM: 7 -0.154408609786E+04 0.30387E-02 -0.96748E-03 2584 0.529E-02 0.684E-01
RMM: 8 -0.154409075434E+04 -0.46565E-02 -0.76426E-03 2573 0.447E-02 0.104E+00
RMM: 9 -0.154406944886E+04 0.21305E-01 -0.44587E-03 2534 0.400E-02 0.302E-01
RMM: 10 -0.154406895369E+04 0.49517E-03 -0.17084E-03 2431 0.278E-02 0.244E-01
RMM: 11 -0.154406926049E+04 -0.30680E-03 -0.13302E-03 2520 0.220E-02 0.248E-01
RMM: 12 -0.154406873446E+04 0.52603E-03 -0.68853E-04 2475 0.170E-02 0.126E-01
RMM: 13 -0.154406822740E+04 0.50707E-03 -0.26474E-04 2427 0.103E-02 0.918E-02
RMM: 14 -0.154406815558E+04 0.71816E-04 -0.11881E-04 2418 0.648E-03 0.649E-02
RMM: 15 -0.154406806250E+04 0.93087E-04 -0.49199E-05 1909 0.422E-03 0.382E-02
RMM: 16 -0.154406805698E+04 0.55196E-05 -0.28567E-05 1621 0.320E-03
278 T= 1544. E= -.14728984E+04 F= -.15440681E+04 E0= -.15440350E+04 EK= 0.57262E+02 SP= 0.14E+02 SK= 0.50E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154464468628E+04 -0.57662E+00 -0.17323E+00 2421 0.959E-01 0.803E-01
RMM: 2 -0.154473566210E+04 -0.90976E-01 -0.40688E-01 2915 0.348E-01 0.195E+00
RMM: 3 -0.154514990177E+04 -0.41424E+00 -0.84842E-02 2615 0.161E-01 0.565E+00
RMM: 4 -0.154566004182E+04 -0.51014E+00 -0.79777E-02 2594 0.143E-01 0.537E+00
RMM: 5 -0.154477639841E+04 0.88364E+00 -0.41973E-02 2519 0.120E-01 0.220E+00
RMM: 6 -0.154472245995E+04 0.53938E-01 -0.23794E-02 2553 0.858E-02 0.119E+00
RMM: 7 -0.154468988964E+04 0.32570E-01 -0.80952E-03 2467 0.572E-02 0.484E-01
RMM: 8 -0.154470320897E+04 -0.13319E-01 -0.64914E-03 2597 0.414E-02 0.660E-01
RMM: 9 -0.154469399685E+04 0.92121E-02 -0.44013E-03 2596 0.340E-02 0.532E-01
RMM: 10 -0.154468846825E+04 0.55286E-02 -0.17443E-03 2473 0.265E-02 0.301E-01
RMM: 11 -0.154468939680E+04 -0.92855E-03 -0.15385E-03 2568 0.227E-02 0.237E-01
RMM: 12 -0.154468786280E+04 0.15340E-02 -0.10118E-03 2554 0.186E-02 0.151E-01
RMM: 13 -0.154468743338E+04 0.42942E-03 -0.35399E-04 2419 0.128E-02 0.110E-01
RMM: 14 -0.154468722652E+04 0.20686E-03 -0.11641E-04 2325 0.726E-03 0.470E-02
RMM: 15 -0.154468721084E+04 0.15684E-04 -0.47665E-05 1840 0.427E-03 0.320E-02
RMM: 16 -0.154468720969E+04 0.11476E-05 -0.27937E-05 1616 0.304E-03
279 T= 1570. E= -.14729040E+04 F= -.15446872E+04 E0= -.15446598E+04 EK= 0.58239E+02 SP= 0.14E+02 SK= 0.37E-01
Information: wavefunction orthogonal band 1206 0.8944
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154472101746E+04 -0.33807E-01 -0.18573E+00 2421 0.992E-01 0.743E-01
RMM: 2 -0.154518605123E+04 -0.46503E+00 -0.45922E-01 2902 0.364E-01 0.371E+00
RMM: 3 -0.154483566128E+04 0.35039E+00 -0.85949E-02 2598 0.165E-01 0.212E+00
RMM: 4 -0.154574147633E+04 -0.90582E+00 -0.77214E-02 2595 0.140E-01 0.804E+00
RMM: 5 -0.154492400698E+04 0.81747E+00 -0.64172E-02 2596 0.140E-01 0.239E+00
RMM: 6 -0.154478483245E+04 0.13917E+00 -0.20116E-02 2465 0.952E-02 0.941E-01
RMM: 7 -0.154477254371E+04 0.12289E-01 -0.83436E-03 2540 0.547E-02 0.438E-01
RMM: 8 -0.154478133882E+04 -0.87951E-02 -0.54083E-03 2585 0.393E-02 0.545E-01
RMM: 9 -0.154477829885E+04 0.30400E-02 -0.44109E-03 2606 0.331E-02 0.558E-01
RMM: 10 -0.154476929438E+04 0.90045E-02 -0.20070E-03 2508 0.264E-02 0.281E-01
RMM: 11 -0.154476945118E+04 -0.15680E-03 -0.15076E-03 2554 0.236E-02 0.211E-01
RMM: 12 -0.154476870742E+04 0.74375E-03 -0.69183E-04 2455 0.176E-02 0.149E-01
RMM: 13 -0.154476841288E+04 0.29454E-03 -0.26414E-04 2403 0.113E-02 0.748E-02
RMM: 14 -0.154476834690E+04 0.65980E-04 -0.97207E-05 2326 0.653E-03 0.528E-02
RMM: 15 -0.154476832422E+04 0.22685E-04 -0.43906E-05 1817 0.425E-03 0.332E-02
RMM: 16 -0.154476831752E+04 0.67006E-05 -0.25019E-05 1568 0.303E-03
280 T= 1580. E= -.14728954E+04 F= -.15447683E+04 E0= -.15447475E+04 EK= 0.58629E+02 SP= 0.13E+02 SK= 0.23E-01
Information: wavefunction orthogonal band 1209 0.8975
Information: wavefunction orthogonal band 1210 0.8881
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154441472396E+04 0.35360E+00 -0.18564E+00 2420 0.999E-01 0.692E-01
RMM: 2 -0.154461206175E+04 -0.19734E+00 -0.44860E-01 2902 0.363E-01 0.269E+00
RMM: 3 -0.154458806968E+04 0.23992E-01 -0.79778E-02 2710 0.154E-01 0.289E+00
RMM: 4 -0.154533143191E+04 -0.74336E+00 -0.69104E-02 2553 0.136E-01 0.653E+00
RMM: 5 -0.154450968026E+04 0.82175E+00 -0.43221E-02 2537 0.121E-01 0.149E+00
RMM: 6 -0.154449154648E+04 0.18134E-01 -0.15026E-02 2487 0.767E-02 0.993E-01
RMM: 7 -0.154446444211E+04 0.27104E-01 -0.55970E-03 2472 0.469E-02 0.482E-01
RMM: 8 -0.154448814391E+04 -0.23702E-01 -0.67674E-03 2625 0.409E-02 0.848E-01
RMM: 9 -0.154446593401E+04 0.22210E-01 -0.45778E-03 2612 0.356E-02 0.453E-01
RMM: 10 -0.154446361287E+04 0.23211E-02 -0.21119E-03 2515 0.282E-02 0.261E-01
RMM: 11 -0.154446399009E+04 -0.37722E-03 -0.15092E-03 2530 0.236E-02 0.209E-01
RMM: 12 -0.154446316963E+04 0.82045E-03 -0.82835E-04 2486 0.179E-02 0.163E-01
RMM: 13 -0.154446254421E+04 0.62543E-03 -0.26939E-04 2413 0.113E-02 0.874E-02
RMM: 14 -0.154446243089E+04 0.11332E-03 -0.10305E-04 2330 0.678E-03 0.505E-02
RMM: 15 -0.154446240797E+04 0.22913E-04 -0.44945E-05 1843 0.428E-03 0.303E-02
RMM: 16 -0.154446240597E+04 0.20044E-05 -0.25620E-05 1557 0.312E-03
281 T= 1579. E= -.14728794E+04 F= -.15444624E+04 E0= -.15444503E+04 EK= 0.58563E+02 SP= 0.13E+02 SK= 0.11E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154387703741E+04 0.58537E+00 -0.18938E+00 2421 0.101E+00 0.814E-01
RMM: 2 -0.154425936185E+04 -0.38232E+00 -0.48059E-01 2909 0.369E-01 0.398E+00
RMM: 3 -0.154401160157E+04 0.24776E+00 -0.84593E-02 2623 0.164E-01 0.258E+00
RMM: 4 -0.154524105532E+04 -0.12295E+01 -0.10359E-01 2576 0.159E-01 0.750E+00
RMM: 5 -0.154409506779E+04 0.11460E+01 -0.73995E-02 2587 0.147E-01 0.214E+00
RMM: 6 -0.154393477232E+04 0.16030E+00 -0.19455E-02 2460 0.909E-02 0.668E-01
RMM: 7 -0.154396134081E+04 -0.26568E-01 -0.14603E-02 2608 0.597E-02 0.920E-01
RMM: 8 -0.154393099150E+04 0.30349E-01 -0.67709E-03 2511 0.455E-02 0.620E-01
RMM: 9 -0.154392778147E+04 0.32100E-02 -0.37820E-03 2539 0.358E-02 0.322E-01
RMM: 10 -0.154392821685E+04 -0.43538E-03 -0.21096E-03 2491 0.282E-02 0.251E-01
RMM: 11 -0.154392750210E+04 0.71475E-03 -0.13967E-03 2507 0.224E-02 0.237E-01
RMM: 12 -0.154392616192E+04 0.13402E-02 -0.66191E-04 2452 0.170E-02 0.129E-01
RMM: 13 -0.154392600873E+04 0.15319E-03 -0.24333E-04 2402 0.106E-02 0.882E-02
RMM: 14 -0.154392591922E+04 0.89515E-04 -0.11606E-04 2406 0.662E-03 0.480E-02
RMM: 15 -0.154392590519E+04 0.14027E-04 -0.42244E-05 1753 0.411E-03 0.343E-02
RMM: 16 -0.154392589702E+04 0.81710E-05 -0.19491E-05 1451 0.275E-03
282 T= 1568. E= -.14728718E+04 F= -.15439259E+04 E0= -.15439242E+04 EK= 0.58181E+02 SP= 0.13E+02 SK= 0.44E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154328568944E+04 0.64022E+00 -0.19300E+00 2420 0.102E+00 0.816E-01
RMM: 2 -0.154408366176E+04 -0.79797E+00 -0.51555E-01 2878 0.379E-01 0.503E+00
RMM: 3 -0.154341934218E+04 0.66432E+00 -0.10207E-01 2567 0.181E-01 0.262E+00
RMM: 4 -0.154396197254E+04 -0.54263E+00 -0.79337E-02 2621 0.141E-01 0.584E+00
RMM: 5 -0.154365097477E+04 0.31100E+00 -0.91235E-02 2709 0.148E-01 0.337E+00
RMM: 6 -0.154334461927E+04 0.30636E+00 -0.32643E-02 2499 0.111E-01 0.832E-01
RMM: 7 -0.154334944813E+04 -0.48289E-02 -0.13945E-02 2587 0.642E-02 0.634E-01
RMM: 8 -0.154335602288E+04 -0.65747E-02 -0.80907E-03 2557 0.451E-02 0.792E-01
RMM: 9 -0.154333645310E+04 0.19570E-01 -0.45076E-03 2520 0.385E-02 0.399E-01
RMM: 10 -0.154333655988E+04 -0.10677E-03 -0.26487E-03 2513 0.309E-02 0.283E-01
RMM: 11 -0.154333568736E+04 0.87251E-03 -0.15908E-03 2487 0.252E-02 0.226E-01
RMM: 12 -0.154333500383E+04 0.68353E-03 -0.70737E-04 2457 0.178E-02 0.172E-01
RMM: 13 -0.154333456198E+04 0.44186E-03 -0.26295E-04 2392 0.113E-02 0.811E-02
RMM: 14 -0.154333451819E+04 0.43785E-04 -0.12847E-04 2415 0.692E-03 0.598E-02
RMM: 15 -0.154333447143E+04 0.46757E-04 -0.64279E-05 2061 0.474E-03 0.292E-02
RMM: 16 -0.154333445429E+04 0.17144E-04 -0.28791E-05 1634 0.311E-03 0.229E-02
RMM: 17 -0.154333445028E+04 0.40142E-05 -0.15279E-05 1370 0.230E-03
283 T= 1555. E= -.14728573E+04 F= -.15433345E+04 E0= -.15433434E+04 EK= 0.57686E+02 SP= 0.13E+02 SK= 0.10E-02
Information: wavefunction orthogonal band 1206 0.8958
Information: wavefunction orthogonal band 1210 0.8992
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154293537072E+04 0.39908E+00 -0.19937E+00 2421 0.104E+00 0.748E-01
RMM: 2 -0.154304247217E+04 -0.10710E+00 -0.46995E-01 2896 0.375E-01 0.151E+00
RMM: 3 -0.154334608908E+04 -0.30362E+00 -0.95552E-02 2622 0.170E-01 0.379E+00
RMM: 4 -0.154336708197E+04 -0.20993E-01 -0.67317E-02 2536 0.138E-01 0.565E+00
RMM: 5 -0.154336458501E+04 0.24970E-02 -0.51624E-02 2590 0.120E-01 0.358E+00
RMM: 6 -0.154300219294E+04 0.36239E+00 -0.25435E-02 2522 0.967E-02 0.993E-01
RMM: 7 -0.154298808370E+04 0.14109E-01 -0.11007E-02 2556 0.613E-02 0.490E-01
RMM: 8 -0.154299931556E+04 -0.11232E-01 -0.63506E-03 2565 0.426E-02 0.868E-01
RMM: 9 -0.154298697541E+04 0.12340E-01 -0.40490E-03 2539 0.357E-02 0.449E-01
RMM: 10 -0.154298673380E+04 0.24162E-03 -0.30891E-03 2600 0.307E-02 0.312E-01
RMM: 11 -0.154298519543E+04 0.15384E-02 -0.23156E-03 2624 0.264E-02 0.270E-01
RMM: 12 -0.154298321732E+04 0.19781E-02 -0.10671E-03 2480 0.210E-02 0.161E-01
RMM: 13 -0.154298292140E+04 0.29592E-03 -0.40510E-04 2412 0.140E-02 0.877E-02
RMM: 14 -0.154298288995E+04 0.31451E-04 -0.16837E-04 2423 0.812E-03 0.759E-02
RMM: 15 -0.154298284097E+04 0.48981E-04 -0.69469E-05 2204 0.525E-03 0.429E-02
RMM: 16 -0.154298282622E+04 0.14747E-04 -0.33975E-05 1680 0.350E-03 0.294E-02
RMM: 17 -0.154298281770E+04 0.85260E-05 -0.13736E-05 1367 0.238E-03
284 T= 1547. E= -.14728374E+04 F= -.15429828E+04 E0= -.15429992E+04 EK= 0.57383E+02 SP= 0.13E+02 SK= 0.14E-04
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154311213361E+04 -0.12931E+00 -0.19566E+00 2420 0.103E+00 0.771E-01
RMM: 2 -0.154316798385E+04 -0.55850E-01 -0.46426E-01 2911 0.367E-01 0.828E-01
RMM: 3 -0.154416293203E+04 -0.99495E+00 -0.12103E-01 2609 0.187E-01 0.717E+00
RMM: 4 -0.154348106568E+04 0.68187E+00 -0.64311E-02 2483 0.150E-01 0.469E+00
RMM: 5 -0.154330264213E+04 0.17842E+00 -0.34062E-02 2535 0.112E-01 0.218E+00
RMM: 6 -0.154319603650E+04 0.10661E+00 -0.20489E-02 2545 0.811E-02 0.990E-01
RMM: 7 -0.154316511737E+04 0.30919E-01 -0.78423E-03 2480 0.552E-02 0.614E-01
RMM: 8 -0.154317818746E+04 -0.13070E-01 -0.66353E-03 2592 0.424E-02 0.757E-01
RMM: 9 -0.154316440445E+04 0.13783E-01 -0.43806E-03 2601 0.348E-02 0.404E-01
RMM: 10 -0.154316095408E+04 0.34504E-02 -0.19393E-03 2479 0.284E-02 0.246E-01
RMM: 11 -0.154316121591E+04 -0.26183E-03 -0.14402E-03 2515 0.239E-02 0.240E-01
RMM: 12 -0.154316066077E+04 0.55514E-03 -0.80194E-04 2470 0.185E-02 0.158E-01
RMM: 13 -0.154316033931E+04 0.32146E-03 -0.32838E-04 2412 0.124E-02 0.736E-02
RMM: 14 -0.154316024087E+04 0.98446E-04 -0.12678E-04 2418 0.692E-03 0.687E-02
RMM: 15 -0.154316015816E+04 0.82711E-04 -0.55597E-05 1958 0.440E-03 0.320E-02
RMM: 16 -0.154316014218E+04 0.15976E-04 -0.23109E-05 1519 0.296E-03 0.236E-02
RMM: 17 -0.154316013620E+04 0.59818E-05 -0.10264E-05 1366 0.207E-03
285 T= 1551. E= -.14728312E+04 F= -.15431601E+04 E0= -.15431806E+04 EK= 0.57551E+02 SP= 0.13E+02 SK= 0.54E-03
Information: wavefunction orthogonal band 1208 0.8946
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154387979740E+04 -0.71966E+00 -0.18369E+00 2421 0.993E-01 0.748E-01
RMM: 2 -0.154393500690E+04 -0.55210E-01 -0.45574E-01 2915 0.351E-01 0.805E-01
RMM: 3 -0.154477803285E+04 -0.84303E+00 -0.11509E-01 2631 0.179E-01 0.572E+00
RMM: 4 -0.154415731537E+04 0.62072E+00 -0.59104E-02 2476 0.140E-01 0.428E+00
RMM: 5 -0.154398508380E+04 0.17223E+00 -0.23956E-02 2604 0.909E-02 0.146E+00
RMM: 6 -0.154396761083E+04 0.17473E-01 -0.16049E-02 2602 0.666E-02 0.110E+00
RMM: 7 -0.154393571027E+04 0.31901E-01 -0.71534E-03 2496 0.498E-02 0.521E-01
RMM: 8 -0.154394177607E+04 -0.60658E-02 -0.60801E-03 2620 0.390E-02 0.668E-01
RMM: 9 -0.154393090056E+04 0.10876E-01 -0.33077E-03 2561 0.308E-02 0.450E-01
RMM: 10 -0.154392813617E+04 0.27644E-02 -0.17699E-03 2510 0.261E-02 0.290E-01
RMM: 11 -0.154392804170E+04 0.94465E-04 -0.15265E-03 2583 0.232E-02 0.247E-01
RMM: 12 -0.154392736858E+04 0.67312E-03 -0.93439E-04 2526 0.190E-02 0.144E-01
RMM: 13 -0.154392679808E+04 0.57050E-03 -0.31671E-04 2416 0.122E-02 0.703E-02
RMM: 14 -0.154392675989E+04 0.38198E-04 -0.11278E-04 2400 0.682E-03 0.532E-02
RMM: 15 -0.154392674370E+04 0.16187E-04 -0.52202E-05 1946 0.432E-03 0.397E-02
RMM: 16 -0.154392672834E+04 0.15361E-04 -0.28549E-05 1619 0.327E-03 0.246E-02
RMM: 17 -0.154392672400E+04 0.43348E-05 -0.16397E-05 1369 0.252E-03
286 T= 1569. E= -.14728663E+04 F= -.15439267E+04 E0= -.15439498E+04 EK= 0.58217E+02 SP= 0.13E+02 SK= 0.32E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154482947456E+04 -0.90275E+00 -0.18499E+00 2421 0.100E+00 0.791E-01
RMM: 2 -0.154492285692E+04 -0.93382E-01 -0.48824E-01 2926 0.353E-01 0.184E+00
RMM: 3 -0.154537196040E+04 -0.44910E+00 -0.90855E-02 2648 0.164E-01 0.577E+00
RMM: 4 -0.154503395527E+04 0.33801E+00 -0.52596E-02 2491 0.138E-01 0.333E+00
RMM: 5 -0.154503399988E+04 -0.44615E-04 -0.30725E-02 2543 0.103E-01 0.220E+00
RMM: 6 -0.154489987629E+04 0.13412E+00 -0.13259E-02 2591 0.637E-02 0.798E-01
RMM: 7 -0.154488585490E+04 0.14021E-01 -0.64098E-03 2522 0.475E-02 0.499E-01
RMM: 8 -0.154489507056E+04 -0.92157E-02 -0.57124E-03 2638 0.373E-02 0.520E-01
RMM: 9 -0.154488692250E+04 0.81481E-02 -0.42367E-03 2635 0.322E-02 0.554E-01
RMM: 10 -0.154488110965E+04 0.58129E-02 -0.22439E-03 2540 0.287E-02 0.307E-01
RMM: 11 -0.154488076963E+04 0.34002E-03 -0.15053E-03 2537 0.239E-02 0.236E-01
RMM: 12 -0.154487951491E+04 0.12547E-02 -0.77354E-04 2464 0.181E-02 0.131E-01
RMM: 13 -0.154487918957E+04 0.32534E-03 -0.26439E-04 2409 0.115E-02 0.738E-02
RMM: 14 -0.154487914073E+04 0.48842E-04 -0.84227E-05 2314 0.629E-03 0.485E-02
RMM: 15 -0.154487913204E+04 0.86820E-05 -0.40441E-05 1744 0.382E-03
287 T= 1590. E= -.14729123E+04 F= -.15448791E+04 E0= -.15449040E+04 EK= 0.58991E+02 SP= 0.13E+02 SK= 0.10E-01
Information: wavefunction orthogonal band 1210 0.8806
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154534453633E+04 -0.46540E+00 -0.18119E+00 2420 0.100E+00 0.911E-01
RMM: 2 -0.154546382561E+04 -0.11929E+00 -0.43936E-01 2902 0.353E-01 0.188E+00
RMM: 3 -0.154583329065E+04 -0.36947E+00 -0.10252E-01 2612 0.174E-01 0.444E+00
RMM: 4 -0.154577689861E+04 0.56392E-01 -0.60429E-02 2510 0.137E-01 0.397E+00
RMM: 5 -0.154545649113E+04 0.32041E+00 -0.22739E-02 2570 0.901E-02 0.206E+00
RMM: 6 -0.154541674455E+04 0.39747E-01 -0.17621E-02 2570 0.735E-02 0.101E+00
RMM: 7 -0.154539476857E+04 0.21976E-01 -0.72751E-03 2498 0.508E-02 0.508E-01
RMM: 8 -0.154541079543E+04 -0.16027E-01 -0.69155E-03 2631 0.413E-02 0.658E-01
RMM: 9 -0.154539700707E+04 0.13788E-01 -0.48656E-03 2629 0.353E-02 0.566E-01
RMM: 10 -0.154539351520E+04 0.34919E-02 -0.28947E-03 2568 0.314E-02 0.399E-01
RMM: 11 -0.154539128183E+04 0.22334E-02 -0.16370E-03 2488 0.258E-02 0.240E-01
RMM: 12 -0.154539095086E+04 0.33097E-03 -0.82733E-04 2462 0.188E-02 0.167E-01
RMM: 13 -0.154539036361E+04 0.58724E-03 -0.30399E-04 2409 0.123E-02 0.824E-02
RMM: 14 -0.154539030045E+04 0.63168E-04 -0.11280E-04 2347 0.711E-03 0.481E-02
RMM: 15 -0.154539027529E+04 0.25155E-04 -0.54544E-05 1986 0.445E-03 0.334E-02
RMM: 16 -0.154539027000E+04 0.52960E-05 -0.30439E-05 1646 0.322E-03
288 T= 1597. E= -.14729399E+04 F= -.15453903E+04 E0= -.15454171E+04 EK= 0.59254E+02 SP= 0.13E+02 SK= 0.23E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154504411392E+04 0.34616E+00 -0.19066E+00 2420 0.101E+00 0.840E-01
RMM: 2 -0.154511845224E+04 -0.74338E-01 -0.45554E-01 2903 0.367E-01 0.146E+00
RMM: 3 -0.154577094897E+04 -0.65250E+00 -0.10764E-01 2595 0.181E-01 0.637E+00
RMM: 4 -0.154591337448E+04 -0.14243E+00 -0.90330E-02 2528 0.166E-01 0.711E+00
RMM: 5 -0.154526243415E+04 0.65094E+00 -0.53168E-02 2543 0.137E-01 0.218E+00
RMM: 6 -0.154512037024E+04 0.14206E+00 -0.19592E-02 2513 0.897E-02 0.100E+00
RMM: 7 -0.154509474374E+04 0.25626E-01 -0.78924E-03 2501 0.560E-02 0.564E-01
RMM: 8 -0.154509385753E+04 0.88621E-03 -0.45198E-03 2546 0.395E-02 0.415E-01
RMM: 9 -0.154509441689E+04 -0.55936E-03 -0.22795E-03 2463 0.300E-02 0.373E-01
RMM: 10 -0.154510095431E+04 -0.65374E-02 -0.27081E-03 2670 0.254E-02 0.443E-01
RMM: 11 -0.154509512327E+04 0.58310E-02 -0.24942E-03 2739 0.241E-02 0.255E-01
RMM: 12 -0.154509261516E+04 0.25081E-02 -0.11611E-03 2582 0.193E-02 0.126E-01
RMM: 13 -0.154509230319E+04 0.31197E-03 -0.40552E-04 2440 0.131E-02 0.127E-01
RMM: 14 -0.154509195569E+04 0.34749E-03 -0.13904E-04 2359 0.753E-03 0.642E-02
RMM: 15 -0.154509187716E+04 0.78535E-04 -0.56006E-05 2062 0.486E-03 0.337E-02
RMM: 16 -0.154509187480E+04 0.23583E-05 -0.28192E-05 1631 0.321E-03
289 T= 1581. E= -.14729329E+04 F= -.15450919E+04 E0= -.15451167E+04 EK= 0.58648E+02 SP= 0.13E+02 SK= 0.41E-01
Information: wavefunction orthogonal band 1210 0.8891
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154408665714E+04 0.10052E+01 -0.19809E+00 2420 0.103E+00 0.763E-01
RMM: 2 -0.154414282330E+04 -0.56166E-01 -0.46293E-01 2908 0.375E-01 0.981E-01
RMM: 3 -0.154508771547E+04 -0.94489E+00 -0.11454E-01 2586 0.186E-01 0.764E+00
RMM: 4 -0.154451388760E+04 0.57383E+00 -0.67801E-02 2503 0.154E-01 0.482E+00
RMM: 5 -0.154427425908E+04 0.23963E+00 -0.36585E-02 2526 0.117E-01 0.202E+00
RMM: 6 -0.154417107931E+04 0.10318E+00 -0.18196E-02 2557 0.782E-02 0.110E+00
RMM: 7 -0.154413851458E+04 0.32565E-01 -0.69952E-03 2466 0.528E-02 0.532E-01
RMM: 8 -0.154413960352E+04 -0.10889E-02 -0.43087E-03 2536 0.388E-02 0.482E-01
RMM: 9 -0.154414129067E+04 -0.16871E-02 -0.30032E-03 2550 0.309E-02 0.441E-01
RMM: 10 -0.154414324812E+04 -0.19574E-02 -0.27970E-03 2668 0.258E-02 0.362E-01
RMM: 11 -0.154413844539E+04 0.48027E-02 -0.24384E-03 2707 0.244E-02 0.252E-01
RMM: 12 -0.154413624693E+04 0.21985E-02 -0.10305E-03 2503 0.198E-02 0.168E-01
RMM: 13 -0.154413579660E+04 0.45033E-03 -0.36226E-04 2423 0.127E-02 0.103E-01
RMM: 14 -0.154413559498E+04 0.20162E-03 -0.12357E-04 2344 0.753E-03 0.608E-02
RMM: 15 -0.154413555590E+04 0.39077E-04 -0.47951E-05 1935 0.459E-03 0.370E-02
RMM: 16 -0.154413554812E+04 0.77803E-05 -0.25184E-05 1547 0.311E-03
290 T= 1546. E= -.14728887E+04 F= -.15441355E+04 E0= -.15441515E+04 EK= 0.57349E+02 SP= 0.14E+02 SK= 0.56E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154305787447E+04 0.10777E+01 -0.20342E+00 2420 0.104E+00 0.698E-01
RMM: 2 -0.154332766822E+04 -0.26979E+00 -0.50497E-01 2897 0.381E-01 0.268E+00
RMM: 3 -0.154319527642E+04 0.13239E+00 -0.86657E-02 2684 0.161E-01 0.204E+00
RMM: 4 -0.154393775140E+04 -0.74247E+00 -0.77295E-02 2601 0.134E-01 0.637E+00
RMM: 5 -0.154327261776E+04 0.66513E+00 -0.38765E-02 2534 0.112E-01 0.254E+00
RMM: 6 -0.154311599864E+04 0.15662E+00 -0.19623E-02 2512 0.883E-02 0.687E-01
RMM: 7 -0.154311950126E+04 -0.35026E-02 -0.12483E-02 2656 0.544E-02 0.532E-01
RMM: 8 -0.154314250784E+04 -0.23007E-01 -0.84658E-03 2618 0.443E-02 0.941E-01
RMM: 9 -0.154311097107E+04 0.31537E-01 -0.41748E-03 2517 0.374E-02 0.378E-01
RMM: 10 -0.154311140079E+04 -0.42971E-03 -0.28933E-03 2578 0.310E-02 0.302E-01
RMM: 11 -0.154311123984E+04 0.16095E-03 -0.17229E-03 2541 0.242E-02 0.254E-01
RMM: 12 -0.154311018977E+04 0.10501E-02 -0.97371E-04 2505 0.187E-02 0.149E-01
RMM: 13 -0.154310951715E+04 0.67262E-03 -0.31429E-04 2415 0.122E-02 0.991E-02
RMM: 14 -0.154310938172E+04 0.13544E-03 -0.11511E-04 2352 0.718E-03 0.472E-02
RMM: 15 -0.154310937393E+04 0.77896E-05 -0.58222E-05 2064 0.460E-03
291 T= 1508. E= -.14728414E+04 F= -.15431094E+04 E0= -.15431131E+04 EK= 0.55950E+02 SP= 0.14E+02 SK= 0.63E-01
Information: wavefunction orthogonal band 1209 0.8985
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154258926809E+04 0.52011E+00 -0.19411E+00 2421 0.103E+00 0.722E-01
RMM: 2 -0.154269935095E+04 -0.11008E+00 -0.47149E-01 2910 0.368E-01 0.196E+00
RMM: 3 -0.154292244726E+04 -0.22310E+00 -0.87345E-02 2638 0.164E-01 0.341E+00
RMM: 4 -0.154331615324E+04 -0.39371E+00 -0.78413E-02 2660 0.129E-01 0.548E+00
RMM: 5 -0.154292701508E+04 0.38914E+00 -0.45925E-02 2577 0.117E-01 0.389E+00
RMM: 6 -0.154264816511E+04 0.27885E+00 -0.25695E-02 2539 0.973E-02 0.756E-01
RMM: 7 -0.154264512569E+04 0.30394E-02 -0.14041E-02 2656 0.604E-02 0.462E-01
RMM: 8 -0.154266517718E+04 -0.20051E-01 -0.67660E-03 2552 0.433E-02 0.727E-01
RMM: 9 -0.154264528972E+04 0.19887E-01 -0.43748E-03 2560 0.349E-02 0.536E-01
RMM: 10 -0.154263981748E+04 0.54722E-02 -0.25210E-03 2523 0.307E-02 0.312E-01
RMM: 11 -0.154263928026E+04 0.53722E-03 -0.15957E-03 2504 0.254E-02 0.232E-01
RMM: 12 -0.154263863113E+04 0.64913E-03 -0.83104E-04 2447 0.192E-02 0.156E-01
RMM: 13 -0.154263821187E+04 0.41926E-03 -0.31586E-04 2413 0.124E-02 0.822E-02
RMM: 14 -0.154263819252E+04 0.19346E-04 -0.10895E-04 2351 0.682E-03 0.684E-02
RMM: 15 -0.154263811086E+04 0.81662E-04 -0.53788E-05 1933 0.427E-03 0.413E-02
RMM: 16 -0.154263809330E+04 0.17557E-04 -0.20288E-05 1473 0.287E-03 0.262E-02
RMM: 17 -0.154263808571E+04 0.75882E-05 -0.10403E-05 1366 0.208E-03
292 T= 1484. E= -.14728298E+04 F= -.15426381E+04 E0= -.15426339E+04 EK= 0.55071E+02 SP= 0.15E+02 SK= 0.62E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154285361995E+04 -0.21553E+00 -0.17756E+00 2421 0.963E-01 0.746E-01
RMM: 2 -0.154290420580E+04 -0.50586E-01 -0.46081E-01 2944 0.352E-01 0.824E-01
RMM: 3 -0.154319243855E+04 -0.28823E+00 -0.10017E-01 2592 0.179E-01 0.465E+00
RMM: 4 -0.154343465027E+04 -0.24221E+00 -0.60462E-02 2533 0.133E-01 0.532E+00
RMM: 5 -0.154305023609E+04 0.38441E+00 -0.33072E-02 2515 0.111E-01 0.258E+00
RMM: 6 -0.154292911691E+04 0.12112E+00 -0.13432E-02 2606 0.688E-02 0.106E+00
RMM: 7 -0.154290634642E+04 0.22770E-01 -0.80111E-03 2510 0.544E-02 0.502E-01
RMM: 8 -0.154292583873E+04 -0.19492E-01 -0.64289E-03 2613 0.404E-02 0.624E-01
RMM: 9 -0.154290662947E+04 0.19209E-01 -0.46467E-03 2621 0.332E-02 0.473E-01
RMM: 10 -0.154290235647E+04 0.42730E-02 -0.21499E-03 2513 0.287E-02 0.272E-01
RMM: 11 -0.154290256508E+04 -0.20861E-03 -0.14175E-03 2525 0.228E-02 0.222E-01
RMM: 12 -0.154290166448E+04 0.90059E-03 -0.88309E-04 2510 0.182E-02 0.139E-01
RMM: 13 -0.154290120246E+04 0.46202E-03 -0.30424E-04 2421 0.120E-02 0.966E-02
RMM: 14 -0.154290110132E+04 0.10114E-03 -0.98232E-05 2327 0.684E-03 0.467E-02
RMM: 15 -0.154290108248E+04 0.18847E-04 -0.40777E-05 1734 0.387E-03 0.304E-02
RMM: 16 -0.154290107630E+04 0.61759E-05 -0.17105E-05 1395 0.263E-03
293 T= 1480. E= -.14728586E+04 F= -.15429011E+04 E0= -.15428963E+04 EK= 0.54904E+02 SP= 0.15E+02 SK= 0.57E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154351045312E+04 -0.60937E+00 -0.17866E+00 2420 0.957E-01 0.780E-01
RMM: 2 -0.154355793298E+04 -0.47480E-01 -0.46568E-01 2938 0.354E-01 0.620E-01
RMM: 3 -0.154496255377E+04 -0.14046E+01 -0.12737E-01 2597 0.192E-01 0.975E+00
RMM: 4 -0.154373232009E+04 0.12302E+01 -0.70004E-02 2486 0.155E-01 0.230E+00
RMM: 5 -0.154374684793E+04 -0.14528E-01 -0.31821E-02 2598 0.106E-01 0.291E+00
RMM: 6 -0.154359903357E+04 0.14781E+00 -0.20720E-02 2534 0.789E-02 0.128E+00
RMM: 7 -0.154356282516E+04 0.36208E-01 -0.89752E-03 2492 0.572E-02 0.559E-01
RMM: 8 -0.154358479881E+04 -0.21974E-01 -0.87663E-03 2651 0.450E-02 0.784E-01
RMM: 9 -0.154356493466E+04 0.19864E-01 -0.49435E-03 2611 0.359E-02 0.504E-01
RMM: 10 -0.154355973480E+04 0.51999E-02 -0.19018E-03 2482 0.277E-02 0.245E-01
RMM: 11 -0.154356082282E+04 -0.10880E-02 -0.15580E-03 2569 0.224E-02 0.243E-01
RMM: 12 -0.154355983222E+04 0.99060E-03 -0.11315E-03 2592 0.191E-02 0.177E-01
RMM: 13 -0.154355894344E+04 0.88879E-03 -0.41590E-04 2433 0.138E-02 0.877E-02
RMM: 14 -0.154355887096E+04 0.72475E-04 -0.13800E-04 2372 0.790E-03 0.551E-02
RMM: 15 -0.154355883981E+04 0.31151E-04 -0.54476E-05 1931 0.449E-03 0.341E-02
RMM: 16 -0.154355883707E+04 0.27355E-05 -0.21463E-05 1497 0.287E-03
294 T= 1487. E= -.14728800E+04 F= -.15435588E+04 E0= -.15435563E+04 EK= 0.55156E+02 SP= 0.15E+02 SK= 0.53E-01
Information: wavefunction orthogonal band 1208 0.8664
Information: wavefunction orthogonal band 1209 0.8785
Information: wavefunction orthogonal band 1210 0.8998
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154422548968E+04 -0.66665E+00 -0.18426E+00 2420 0.988E-01 0.836E-01
RMM: 2 -0.154456715829E+04 -0.34167E+00 -0.44767E-01 2889 0.366E-01 0.418E+00
RMM: 3 -0.154438203708E+04 0.18512E+00 -0.85257E-02 2598 0.164E-01 0.280E+00
RMM: 4 -0.154621832822E+04 -0.18363E+01 -0.12249E-01 2597 0.168E-01 0.892E+00
RMM: 5 -0.154432208051E+04 0.18962E+01 -0.69509E-02 2538 0.151E-01 0.171E+00
RMM: 6 -0.154429115429E+04 0.30926E-01 -0.21879E-02 2503 0.950E-02 0.989E-01
RMM: 7 -0.154428864700E+04 0.25073E-02 -0.12951E-02 2592 0.577E-02 0.707E-01
RMM: 8 -0.154429155839E+04 -0.29114E-02 -0.82014E-03 2585 0.471E-02 0.675E-01
RMM: 9 -0.154428171942E+04 0.98390E-02 -0.55378E-03 2602 0.372E-02 0.599E-01
RMM: 10 -0.154427097730E+04 0.10742E-01 -0.23388E-03 2490 0.303E-02 0.303E-01
RMM: 11 -0.154427112312E+04 -0.14582E-03 -0.15901E-03 2519 0.242E-02 0.220E-01
RMM: 12 -0.154427092166E+04 0.20146E-03 -0.84390E-04 2481 0.181E-02 0.157E-01
RMM: 13 -0.154427021556E+04 0.70610E-03 -0.35320E-04 2422 0.125E-02 0.962E-02
RMM: 14 -0.154427004735E+04 0.16821E-03 -0.13189E-04 2341 0.760E-03 0.668E-02
RMM: 15 -0.154426999462E+04 0.52727E-04 -0.58760E-05 2067 0.482E-03 0.426E-02
RMM: 16 -0.154426998833E+04 0.62912E-05 -0.27875E-05 1610 0.326E-03
295 T= 1496. E= -.14728878E+04 F= -.15442700E+04 E0= -.15442670E+04 EK= 0.55486E+02 SP= 0.16E+02 SK= 0.51E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154489216421E+04 -0.62217E+00 -0.18871E+00 2420 0.998E-01 0.804E-01
RMM: 2 -0.154534749522E+04 -0.45533E+00 -0.46935E-01 2898 0.372E-01 0.363E+00
RMM: 3 -0.154504401879E+04 0.30348E+00 -0.90184E-02 2609 0.167E-01 0.263E+00
RMM: 4 -0.154570619493E+04 -0.66218E+00 -0.81954E-02 2558 0.147E-01 0.715E+00
RMM: 5 -0.154537431773E+04 0.33188E+00 -0.87404E-02 2712 0.144E-01 0.371E+00
RMM: 6 -0.154494558639E+04 0.42873E+00 -0.33836E-02 2495 0.114E-01 0.830E-01
RMM: 7 -0.154494473760E+04 0.84879E-03 -0.14230E-02 2608 0.651E-02 0.537E-01
RMM: 8 -0.154497848809E+04 -0.33750E-01 -0.84119E-03 2590 0.454E-02 0.100E+00
RMM: 9 -0.154494035055E+04 0.38138E-01 -0.52567E-03 2566 0.389E-02 0.515E-01
RMM: 10 -0.154493866984E+04 0.16807E-02 -0.26646E-03 2518 0.310E-02 0.314E-01
RMM: 11 -0.154493754259E+04 0.11272E-02 -0.14831E-03 2452 0.254E-02 0.221E-01
RMM: 12 -0.154493724943E+04 0.29316E-03 -0.74040E-04 2439 0.188E-02 0.182E-01
RMM: 13 -0.154493691464E+04 0.33479E-03 -0.31342E-04 2419 0.122E-02 0.993E-02
RMM: 14 -0.154493684501E+04 0.69632E-04 -0.14624E-04 2424 0.769E-03 0.613E-02
RMM: 15 -0.154493679251E+04 0.52497E-04 -0.73446E-05 2188 0.526E-03 0.389E-02
RMM: 16 -0.154493678301E+04 0.94952E-05 -0.39166E-05 1745 0.367E-03
296 T= 1504. E= -.14728845E+04 F= -.15449368E+04 E0= -.15449295E+04 EK= 0.55784E+02 SP= 0.16E+02 SK= 0.51E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154547650502E+04 -0.53971E+00 -0.17565E+00 2421 0.967E-01 0.771E-01
RMM: 2 -0.154604426587E+04 -0.56776E+00 -0.44447E-01 2897 0.361E-01 0.538E+00
RMM: 3 -0.154557314271E+04 0.47112E+00 -0.82164E-02 2588 0.165E-01 0.217E+00
RMM: 4 -0.154614938960E+04 -0.57625E+00 -0.10081E-01 2669 0.145E-01 0.431E+00
RMM: 5 -0.154591736012E+04 0.23203E+00 -0.57164E-02 2575 0.122E-01 0.344E+00
RMM: 6 -0.154552940055E+04 0.38796E+00 -0.28068E-02 2531 0.931E-02 0.859E-01
RMM: 7 -0.154552346589E+04 0.59347E-02 -0.12420E-02 2641 0.600E-02 0.525E-01
RMM: 8 -0.154553619092E+04 -0.12725E-01 -0.59038E-03 2550 0.410E-02 0.826E-01
RMM: 9 -0.154552218184E+04 0.14009E-01 -0.32435E-03 2521 0.318E-02 0.482E-01
RMM: 10 -0.154551989716E+04 0.22847E-02 -0.21395E-03 2536 0.276E-02 0.266E-01
RMM: 11 -0.154551956400E+04 0.33316E-03 -0.13204E-03 2492 0.231E-02 0.217E-01
RMM: 12 -0.154551881165E+04 0.75235E-03 -0.70256E-04 2448 0.179E-02 0.130E-01
RMM: 13 -0.154551868835E+04 0.12330E-03 -0.27906E-04 2421 0.115E-02 0.727E-02
RMM: 14 -0.154551861705E+04 0.71303E-04 -0.12582E-04 2465 0.682E-03 0.556E-02
RMM: 15 -0.154551856186E+04 0.55182E-04 -0.52279E-05 1927 0.451E-03 0.422E-02
RMM: 16 -0.154551854511E+04 0.16754E-04 -0.28835E-05 1626 0.323E-03 0.282E-02
RMM: 17 -0.154551853450E+04 0.10606E-04 -0.14079E-05 1368 0.232E-03 0.183E-02
RMM: 18 -0.154551853319E+04 0.13128E-05 -0.81676E-06 1367 0.178E-03
297 T= 1509. E= -.14729000E+04 F= -.15455185E+04 E0= -.15455076E+04 EK= 0.55974E+02 SP= 0.17E+02 SK= 0.52E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154573979388E+04 -0.22126E+00 -0.17990E+00 2422 0.963E-01 0.777E-01
RMM: 2 -0.154588239490E+04 -0.14260E+00 -0.45656E-01 2900 0.362E-01 0.175E+00
RMM: 3 -0.154610641763E+04 -0.22402E+00 -0.91724E-02 2629 0.165E-01 0.412E+00
RMM: 4 -0.154654558893E+04 -0.43917E+00 -0.76696E-02 2541 0.148E-01 0.711E+00
RMM: 5 -0.154617888456E+04 0.36670E+00 -0.65787E-02 2603 0.137E-01 0.390E+00
RMM: 6 -0.154579924106E+04 0.37964E+00 -0.28506E-02 2505 0.105E-01 0.717E-01
RMM: 7 -0.154580694986E+04 -0.77088E-02 -0.12936E-02 2605 0.629E-02 0.776E-01
RMM: 8 -0.154580003102E+04 0.69188E-02 -0.61505E-03 2502 0.423E-02 0.784E-01
RMM: 9 -0.154578847479E+04 0.11556E-01 -0.30800E-03 2478 0.349E-02 0.336E-01
RMM: 10 -0.154578926766E+04 -0.79287E-03 -0.19322E-03 2563 0.247E-02 0.307E-01
RMM: 11 -0.154578993521E+04 -0.66755E-03 -0.14796E-03 2559 0.223E-02 0.341E-01
RMM: 12 -0.154578735482E+04 0.25804E-02 -0.78477E-04 2472 0.185E-02 0.153E-01
RMM: 13 -0.154578712009E+04 0.23473E-03 -0.34589E-04 2433 0.126E-02 0.972E-02
RMM: 14 -0.154578696895E+04 0.15114E-03 -0.13873E-04 2405 0.761E-03 0.608E-02
RMM: 15 -0.154578694514E+04 0.23807E-04 -0.63468E-05 2094 0.492E-03 0.362E-02
RMM: 16 -0.154578693655E+04 0.85902E-05 -0.37105E-05 1717 0.348E-03
298 T= 1505. E= -.14729103E+04 F= -.15457869E+04 E0= -.15457745E+04 EK= 0.55847E+02 SP= 0.17E+02 SK= 0.54E-01
Information: wavefunction orthogonal band 1210 0.8732
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154564561719E+04 0.14133E+00 -0.19747E+00 2420 0.101E+00 0.780E-01
RMM: 2 -0.154569892963E+04 -0.53312E-01 -0.46582E-01 2887 0.378E-01 0.707E-01
RMM: 3 -0.154641115682E+04 -0.71223E+00 -0.12289E-01 2699 0.178E-01 0.423E+00
RMM: 4 -0.154589636681E+04 0.51479E+00 -0.58803E-02 2489 0.134E-01 0.395E+00
RMM: 5 -0.154582645169E+04 0.69915E-01 -0.34291E-02 2533 0.108E-01 0.299E+00
RMM: 6 -0.154572140292E+04 0.10505E+00 -0.14137E-02 2590 0.657E-02 0.146E+00
RMM: 7 -0.154569632398E+04 0.25079E-01 -0.74375E-03 2484 0.562E-02 0.459E-01
RMM: 8 -0.154569713586E+04 -0.81188E-03 -0.38304E-03 2528 0.368E-02 0.434E-01
RMM: 9 -0.154569562441E+04 0.15114E-02 -0.21612E-03 2487 0.296E-02 0.317E-01
RMM: 10 -0.154570425508E+04 -0.86307E-02 -0.28709E-03 2708 0.266E-02 0.503E-01
RMM: 11 -0.154569793744E+04 0.63176E-02 -0.25679E-03 2734 0.247E-02 0.273E-01
RMM: 12 -0.154569560049E+04 0.23370E-02 -0.99509E-04 2518 0.189E-02 0.160E-01
RMM: 13 -0.154569473095E+04 0.86954E-03 -0.31410E-04 2422 0.115E-02 0.838E-02
RMM: 14 -0.154569449945E+04 0.23150E-03 -0.11162E-04 2390 0.661E-03 0.446E-02
RMM: 15 -0.154569448273E+04 0.16720E-04 -0.49312E-05 1878 0.410E-03 0.314E-02
RMM: 16 -0.154569447675E+04 0.59784E-05 -0.24199E-05 1506 0.303E-03
299 T= 1493. E= -.14728741E+04 F= -.15456945E+04 E0= -.15456802E+04 EK= 0.55402E+02 SP= 0.17E+02 SK= 0.54E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154574693097E+04 -0.52448E-01 -0.20810E+00 2422 0.104E+00 0.741E-01
RMM: 2 -0.154590868626E+04 -0.16176E+00 -0.49602E-01 2885 0.386E-01 0.203E+00
RMM: 3 -0.154594370813E+04 -0.35022E-01 -0.89806E-02 2672 0.164E-01 0.258E+00
RMM: 4 -0.154597201802E+04 -0.28310E-01 -0.57721E-02 2542 0.128E-01 0.329E+00
RMM: 5 -0.154621926233E+04 -0.24724E+00 -0.35928E-02 2561 0.104E-01 0.475E+00
RMM: 6 -0.154580402062E+04 0.41524E+00 -0.15722E-02 2488 0.778E-02 0.766E-01
RMM: 7 -0.154580717733E+04 -0.31567E-02 -0.10167E-02 2613 0.576E-02 0.541E-01
RMM: 8 -0.154583004170E+04 -0.22864E-01 -0.83114E-03 2648 0.436E-02 0.100E+00
RMM: 9 -0.154579889621E+04 0.31145E-01 -0.43317E-03 2538 0.378E-02 0.392E-01
RMM: 10 -0.154579901846E+04 -0.12224E-03 -0.29023E-03 2583 0.309E-02 0.273E-01
RMM: 11 -0.154579806756E+04 0.95090E-03 -0.14136E-03 2466 0.238E-02 0.220E-01
RMM: 12 -0.154579714054E+04 0.92701E-03 -0.64501E-04 2438 0.172E-02 0.134E-01
RMM: 13 -0.154579695055E+04 0.18999E-03 -0.23646E-04 2401 0.107E-02 0.784E-02
RMM: 14 -0.154579689063E+04 0.59916E-04 -0.95544E-05 2372 0.618E-03 0.524E-02
RMM: 15 -0.154579687900E+04 0.11636E-04 -0.41357E-05 1786 0.395E-03 0.331E-02
RMM: 16 -0.154579686321E+04 0.15791E-04 -0.18530E-05 1417 0.273E-03 0.200E-02
RMM: 17 -0.154579686016E+04 0.30476E-05 -0.92187E-06 1366 0.191E-03
300 T= 1487. E= -.14728174E+04 F= -.15457969E+04 E0= -.15457794E+04 EK= 0.55181E+02 SP= 0.18E+02 SK= 0.52E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154674191048E+04 -0.94505E+00 -0.19145E+00 2421 0.989E-01 0.734E-01
RMM: 2 -0.154725334816E+04 -0.51144E+00 -0.54075E-01 2898 0.376E-01 0.431E+00
RMM: 3 -0.154685006702E+04 0.40328E+00 -0.93980E-02 2573 0.174E-01 0.223E+00
RMM: 4 -0.154756999505E+04 -0.71993E+00 -0.76034E-02 2635 0.136E-01 0.661E+00
RMM: 5 -0.154700099651E+04 0.56900E+00 -0.63317E-02 2599 0.133E-01 0.270E+00
RMM: 6 -0.154679866307E+04 0.20233E+00 -0.20029E-02 2474 0.926E-02 0.593E-01
RMM: 7 -0.154681757741E+04 -0.18914E-01 -0.11136E-02 2610 0.546E-02 0.675E-01
RMM: 8 -0.154680678848E+04 0.10789E-01 -0.70153E-03 2569 0.416E-02 0.729E-01
RMM: 9 -0.154679678721E+04 0.10001E-01 -0.35422E-03 2511 0.362E-02 0.377E-01
RMM: 10 -0.154679599257E+04 0.79464E-03 -0.18838E-03 2491 0.270E-02 0.276E-01
RMM: 11 -0.154679531751E+04 0.67506E-03 -0.13888E-03 2527 0.224E-02 0.220E-01
RMM: 12 -0.154679424972E+04 0.10678E-02 -0.61648E-04 2456 0.163E-02 0.131E-01
RMM: 13 -0.154679387711E+04 0.37261E-03 -0.21661E-04 2407 0.992E-03 0.696E-02
RMM: 14 -0.154679383326E+04 0.43853E-04 -0.88388E-05 2346 0.598E-03 0.399E-02
RMM: 15 -0.154679382823E+04 0.50325E-05 -0.41281E-05 1749 0.370E-03
301 T= 1504. E= -.14728284E+04 F= -.15467938E+04 E0= -.15467739E+04 EK= 0.55798E+02 SP= 0.18E+02 SK= 0.51E-01
Information: wavefunction orthogonal band 1204 0.8869
Information: wavefunction orthogonal band 1205 0.8948
Information: wavefunction orthogonal band 1207 0.8994
Information: wavefunction orthogonal band 1210 0.8717
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154855249942E+04 -0.17587E+01 -0.16262E+00 2422 0.923E-01 0.716E-01
RMM: 2 -0.154884128250E+04 -0.28878E+00 -0.43880E-01 2905 0.341E-01 0.351E+00
RMM: 3 -0.154866922782E+04 0.17205E+00 -0.75990E-02 2617 0.156E-01 0.239E+00
RMM: 4 -0.154952713874E+04 -0.85791E+00 -0.73771E-02 2577 0.136E-01 0.723E+00
RMM: 5 -0.154864890154E+04 0.87824E+00 -0.45207E-02 2524 0.123E-01 0.141E+00
RMM: 6 -0.154861556367E+04 0.33338E-01 -0.14299E-02 2481 0.797E-02 0.831E-01
RMM: 7 -0.154860090259E+04 0.14661E-01 -0.66865E-03 2551 0.468E-02 0.532E-01
RMM: 8 -0.154861647530E+04 -0.15573E-01 -0.64210E-03 2676 0.388E-02 0.718E-01
RMM: 9 -0.154859796540E+04 0.18510E-01 -0.31471E-03 2541 0.298E-02 0.407E-01
RMM: 10 -0.154859757250E+04 0.39291E-03 -0.17284E-03 2524 0.252E-02 0.283E-01
RMM: 11 -0.154859663506E+04 0.93744E-03 -0.11326E-03 2510 0.203E-02 0.183E-01
RMM: 12 -0.154859574529E+04 0.88976E-03 -0.59925E-04 2493 0.151E-02 0.148E-01
RMM: 13 -0.154859534815E+04 0.39714E-03 -0.22094E-04 2409 0.104E-02 0.611E-02
RMM: 14 -0.154859535938E+04 -0.11229E-04 -0.81337E-05 2298 0.560E-03 0.510E-02
RMM: 15 -0.154859530813E+04 0.51256E-04 -0.33088E-05 1668 0.355E-03 0.349E-02
RMM: 16 -0.154859529478E+04 0.13350E-04 -0.13616E-05 1368 0.238E-03 0.207E-02
RMM: 17 -0.154859529044E+04 0.43350E-05 -0.69865E-06 1366 0.168E-03
302 T= 1541. E= -.14728936E+04 F= -.15485953E+04 E0= -.15485741E+04 EK= 0.57154E+02 SP= 0.18E+02 SK= 0.56E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155031822681E+04 -0.17229E+01 -0.16476E+00 2422 0.924E-01 0.731E-01
RMM: 2 -0.155071345542E+04 -0.39523E+00 -0.43028E-01 2881 0.341E-01 0.356E+00
RMM: 3 -0.155042673233E+04 0.28672E+00 -0.86658E-02 2581 0.165E-01 0.192E+00
RMM: 4 -0.155108621940E+04 -0.65949E+00 -0.74990E-02 2585 0.142E-01 0.780E+00
RMM: 5 -0.155076266771E+04 0.32355E+00 -0.70146E-02 2665 0.132E-01 0.382E+00
RMM: 6 -0.155037486628E+04 0.38780E+00 -0.26873E-02 2493 0.106E-01 0.673E-01
RMM: 7 -0.155039404148E+04 -0.19175E-01 -0.17657E-02 2681 0.621E-02 0.911E-01
RMM: 8 -0.155036728966E+04 0.26752E-01 -0.65105E-03 2505 0.452E-02 0.615E-01
RMM: 9 -0.155036358991E+04 0.36997E-02 -0.28972E-03 2464 0.343E-02 0.374E-01
RMM: 10 -0.155036197668E+04 0.16132E-02 -0.13962E-03 2458 0.242E-02 0.236E-01
RMM: 11 -0.155036258016E+04 -0.60348E-03 -0.12650E-03 2572 0.204E-02 0.204E-01
RMM: 12 -0.155036137476E+04 0.12054E-02 -0.61631E-04 2494 0.156E-02 0.988E-02
RMM: 13 -0.155036138122E+04 -0.64685E-05 -0.21755E-04 2416 0.982E-03 0.955E-02
RMM: 14 -0.155036124043E+04 0.14080E-03 -0.95394E-05 2345 0.617E-03 0.558E-02
RMM: 15 -0.155036121422E+04 0.26211E-04 -0.45724E-05 1812 0.393E-03 0.231E-02
RMM: 16 -0.155036120623E+04 0.79860E-05 -0.15363E-05 1391 0.248E-03
303 T= 1575. E= -.14729574E+04 F= -.15503612E+04 E0= -.15503379E+04 EK= 0.58428E+02 SP= 0.19E+02 SK= 0.72E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155120621986E+04 -0.84501E+00 -0.17035E+00 2421 0.942E-01 0.753E-01
RMM: 2 -0.155163975872E+04 -0.43354E+00 -0.42610E-01 2871 0.349E-01 0.409E+00
RMM: 3 -0.155134207015E+04 0.29769E+00 -0.81770E-02 2593 0.161E-01 0.269E+00
RMM: 4 -0.155203878433E+04 -0.69671E+00 -0.76387E-02 2606 0.137E-01 0.656E+00
RMM: 5 -0.155137013415E+04 0.66865E+00 -0.56264E-02 2564 0.134E-01 0.244E+00
RMM: 6 -0.155125974642E+04 0.11039E+00 -0.17946E-02 2471 0.876E-02 0.671E-01
RMM: 7 -0.155125233354E+04 0.74129E-02 -0.69725E-03 2552 0.504E-02 0.530E-01
RMM: 8 -0.155126275704E+04 -0.10424E-01 -0.49159E-03 2550 0.379E-02 0.679E-01
RMM: 9 -0.155125271830E+04 0.10039E-01 -0.29775E-03 2543 0.295E-02 0.375E-01
RMM: 10 -0.155125111290E+04 0.16054E-02 -0.17032E-03 2497 0.253E-02 0.309E-01
RMM: 11 -0.155125046488E+04 0.64801E-03 -0.11034E-03 2508 0.207E-02 0.180E-01
RMM: 12 -0.155124960983E+04 0.85506E-03 -0.49162E-04 2437 0.146E-02 0.126E-01
RMM: 13 -0.155124944531E+04 0.16451E-03 -0.24676E-04 2512 0.930E-03 0.785E-02
RMM: 14 -0.155124924185E+04 0.20347E-03 -0.95099E-05 2332 0.585E-03 0.444E-02
RMM: 15 -0.155124921741E+04 0.24438E-04 -0.41197E-05 1768 0.395E-03 0.264E-02
RMM: 16 -0.155124921078E+04 0.66277E-05 -0.19980E-05 1436 0.276E-03
304 T= 1585. E= -.14729675E+04 F= -.15512492E+04 E0= -.15512239E+04 EK= 0.58800E+02 SP= 0.19E+02 SK= 0.98E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155108610966E+04 0.16311E+00 -0.18001E+00 2422 0.954E-01 0.724E-01
RMM: 2 -0.155123982153E+04 -0.15371E+00 -0.45248E-01 2895 0.359E-01 0.196E+00
RMM: 3 -0.155133190552E+04 -0.92084E-01 -0.78916E-02 2707 0.151E-01 0.361E+00
RMM: 4 -0.155179693767E+04 -0.46503E+00 -0.66433E-02 2545 0.133E-01 0.586E+00
RMM: 5 -0.155143021457E+04 0.36672E+00 -0.66113E-02 2655 0.133E-01 0.321E+00
RMM: 6 -0.155114443043E+04 0.28578E+00 -0.23308E-02 2486 0.970E-02 0.789E-01
RMM: 7 -0.155115456823E+04 -0.10138E-01 -0.14320E-02 2634 0.590E-02 0.806E-01
RMM: 8 -0.155113679310E+04 0.17775E-01 -0.58864E-03 2521 0.419E-02 0.563E-01
RMM: 9 -0.155113469960E+04 0.20935E-02 -0.29768E-03 2498 0.328E-02 0.378E-01
RMM: 10 -0.155113317761E+04 0.15220E-02 -0.17632E-03 2492 0.258E-02 0.254E-01
RMM: 11 -0.155113274448E+04 0.43314E-03 -0.12397E-03 2512 0.221E-02 0.221E-01
RMM: 12 -0.155113211403E+04 0.63045E-03 -0.60847E-04 2447 0.167E-02 0.120E-01
RMM: 13 -0.155113201592E+04 0.98108E-04 -0.23984E-04 2409 0.105E-02 0.908E-02
RMM: 14 -0.155113193217E+04 0.83753E-04 -0.10377E-04 2372 0.647E-03 0.539E-02
RMM: 15 -0.155113189921E+04 0.32954E-04 -0.48279E-05 1831 0.427E-03 0.349E-02
RMM: 16 -0.155113188911E+04 0.10101E-04 -0.20876E-05 1470 0.284E-03 0.259E-02
RMM: 17 -0.155113188256E+04 0.65563E-05 -0.10996E-05 1366 0.208E-03
305 T= 1567. E= -.14729308E+04 F= -.15511319E+04 E0= -.15511076E+04 EK= 0.58133E+02 SP= 0.20E+02 SK= 0.13E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155047571087E+04 0.65618E+00 -0.17265E+00 2420 0.926E-01 0.681E-01
RMM: 2 -0.155120202112E+04 -0.72631E+00 -0.48218E-01 2893 0.361E-01 0.517E+00
RMM: 3 -0.155057042660E+04 0.63159E+00 -0.85395E-02 2592 0.165E-01 0.204E+00
RMM: 4 -0.155092857061E+04 -0.35814E+00 -0.59220E-02 2664 0.121E-01 0.476E+00
RMM: 5 -0.155072982514E+04 0.19875E+00 -0.61868E-02 2673 0.125E-01 0.309E+00
RMM: 6 -0.155052596773E+04 0.20386E+00 -0.20568E-02 2485 0.914E-02 0.536E-01
RMM: 7 -0.155052501460E+04 0.95312E-03 -0.84199E-03 2605 0.503E-02 0.445E-01
RMM: 8 -0.155052795796E+04 -0.29434E-02 -0.40580E-03 2557 0.347E-02 0.393E-01
RMM: 9 -0.155053349901E+04 -0.55411E-02 -0.40082E-03 2672 0.304E-02 0.606E-01
RMM: 10 -0.155052303388E+04 0.10465E-01 -0.21443E-03 2548 0.270E-02 0.284E-01
RMM: 11 -0.155052313395E+04 -0.10007E-03 -0.14831E-03 2586 0.221E-02 0.230E-01
RMM: 12 -0.155052172102E+04 0.14129E-02 -0.53708E-04 2429 0.156E-02 0.107E-01
RMM: 13 -0.155052153231E+04 0.18871E-03 -0.17976E-04 2406 0.883E-03 0.703E-02
RMM: 14 -0.155052147837E+04 0.53939E-04 -0.77782E-05 2260 0.554E-03 0.539E-02
RMM: 15 -0.155052144438E+04 0.33995E-04 -0.40814E-05 1783 0.386E-03 0.326E-02
RMM: 16 -0.155052143455E+04 0.98236E-05 -0.20909E-05 1457 0.278E-03
306 T= 1534. E= -.14728884E+04 F= -.15505214E+04 E0= -.15505024E+04 EK= 0.56925E+02 SP= 0.21E+02 SK= 0.15E+00
Information: wavefunction orthogonal band 1209 0.8807
Information: wavefunction orthogonal band 1210 0.8803
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154993323680E+04 0.58821E+00 -0.14852E+00 2421 0.866E-01 0.607E-01
RMM: 2 -0.155018918033E+04 -0.25594E+00 -0.39491E-01 2913 0.330E-01 0.268E+00
RMM: 3 -0.155002640077E+04 0.16278E+00 -0.66615E-02 2649 0.143E-01 0.186E+00
RMM: 4 -0.155051955291E+04 -0.49315E+00 -0.47837E-02 2568 0.112E-01 0.609E+00
RMM: 5 -0.155010464156E+04 0.41491E+00 -0.39261E-02 2567 0.109E-01 0.238E+00
RMM: 6 -0.154997610085E+04 0.12854E+00 -0.14110E-02 2480 0.800E-02 0.556E-01
RMM: 7 -0.154997583577E+04 0.26509E-03 -0.56212E-03 2557 0.447E-02 0.521E-01
RMM: 8 -0.154998423156E+04 -0.83958E-02 -0.48172E-03 2573 0.366E-02 0.631E-01
RMM: 9 -0.154997652242E+04 0.77091E-02 -0.29124E-03 2558 0.290E-02 0.329E-01
RMM: 10 -0.154997462394E+04 0.18985E-02 -0.14440E-03 2490 0.230E-02 0.241E-01
RMM: 11 -0.154997369312E+04 0.93082E-03 -0.97425E-04 2492 0.189E-02 0.170E-01
RMM: 12 -0.154997293271E+04 0.76041E-03 -0.41992E-04 2442 0.134E-02 0.100E-01
RMM: 13 -0.154997270236E+04 0.23035E-03 -0.14813E-04 2375 0.822E-03 0.570E-02
RMM: 14 -0.154997266943E+04 0.32935E-04 -0.62824E-05 2084 0.492E-03 0.447E-02
RMM: 15 -0.154997265028E+04 0.19148E-04 -0.29881E-05 1641 0.343E-03 0.227E-02
RMM: 16 -0.154997264196E+04 0.83222E-05 -0.13114E-05 1367 0.230E-03
307 T= 1502. E= -.14728721E+04 F= -.15499726E+04 E0= -.15499619E+04 EK= 0.55734E+02 SP= 0.21E+02 SK= 0.15E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154960072558E+04 0.37192E+00 -0.14041E+00 2420 0.834E-01 0.578E-01
RMM: 2 -0.154975890554E+04 -0.15818E+00 -0.38433E-01 2926 0.321E-01 0.241E+00
RMM: 3 -0.154969319838E+04 0.65707E-01 -0.59633E-02 2668 0.136E-01 0.212E+00
RMM: 4 -0.155016244596E+04 -0.46925E+00 -0.46514E-02 2560 0.111E-01 0.519E+00
RMM: 5 -0.154977037918E+04 0.39207E+00 -0.38268E-02 2601 0.101E-01 0.162E+00
RMM: 6 -0.154964505112E+04 0.12533E+00 -0.11945E-02 2454 0.698E-02 0.605E-01
RMM: 7 -0.154964333904E+04 0.17121E-02 -0.63489E-03 2576 0.442E-02 0.513E-01
RMM: 8 -0.154965836321E+04 -0.15024E-01 -0.52758E-03 2619 0.360E-02 0.796E-01
RMM: 9 -0.154964214237E+04 0.16221E-01 -0.30003E-03 2548 0.303E-02 0.351E-01
RMM: 10 -0.154963989449E+04 0.22479E-02 -0.14754E-03 2499 0.244E-02 0.173E-01
RMM: 11 -0.154964011364E+04 -0.21914E-03 -0.86068E-04 2473 0.188E-02 0.192E-01
RMM: 12 -0.154963949261E+04 0.62102E-03 -0.39176E-04 2420 0.136E-02 0.903E-02
RMM: 13 -0.154963942224E+04 0.70371E-04 -0.13263E-04 2365 0.786E-03 0.527E-02
RMM: 14 -0.154963938296E+04 0.39288E-04 -0.64136E-05 2043 0.447E-03 0.357E-02
RMM: 15 -0.154963936915E+04 0.13807E-04 -0.20540E-05 1505 0.286E-03 0.191E-02
RMM: 16 -0.154963936343E+04 0.57183E-05 -0.91815E-06 1366 0.190E-03
308 T= 1476. E= -.14728822E+04 F= -.15496394E+04 E0= -.15496372E+04 EK= 0.54742E+02 SP= 0.22E+02 SK= 0.15E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154930899360E+04 0.33038E+00 -0.13755E+00 2421 0.823E-01 0.576E-01
RMM: 2 -0.154936911707E+04 -0.60123E-01 -0.35631E-01 2915 0.316E-01 0.895E-01
RMM: 3 -0.154969163393E+04 -0.32252E+00 -0.65896E-02 2713 0.136E-01 0.490E+00
RMM: 4 -0.154946225795E+04 0.22938E+00 -0.39945E-02 2525 0.110E-01 0.200E+00
RMM: 5 -0.154939080584E+04 0.71452E-01 -0.19225E-02 2500 0.861E-02 0.141E+00
RMM: 6 -0.154939603512E+04 -0.52293E-02 -0.10216E-02 2576 0.520E-02 0.140E+00
RMM: 7 -0.154935111019E+04 0.44925E-01 -0.62011E-03 2532 0.433E-02 0.465E-01
RMM: 8 -0.154935611656E+04 -0.50064E-02 -0.39948E-03 2605 0.317E-02 0.589E-01
RMM: 9 -0.154934688711E+04 0.92295E-02 -0.26152E-03 2563 0.289E-02 0.284E-01
RMM: 10 -0.154934734297E+04 -0.45586E-03 -0.16188E-03 2594 0.223E-02 0.226E-01
RMM: 11 -0.154934615288E+04 0.11901E-02 -0.85892E-04 2520 0.179E-02 0.189E-01
RMM: 12 -0.154934543224E+04 0.72064E-03 -0.47459E-04 2467 0.141E-02 0.106E-01
RMM: 13 -0.154934524584E+04 0.18640E-03 -0.15237E-04 2401 0.863E-03 0.609E-02
RMM: 14 -0.154934521181E+04 0.34027E-04 -0.51350E-05 1928 0.456E-03 0.391E-02
RMM: 15 -0.154934519666E+04 0.15144E-04 -0.19319E-05 1442 0.275E-03 0.234E-02
RMM: 16 -0.154934519425E+04 0.24156E-05 -0.91315E-06 1365 0.192E-03
309 T= 1451. E= -.14728903E+04 F= -.15493452E+04 E0= -.15493505E+04 EK= 0.53824E+02 SP= 0.22E+02 SK= 0.13E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154890262341E+04 0.44257E+00 -0.14159E+00 2421 0.829E-01 0.581E-01
RMM: 2 -0.154895573396E+04 -0.53111E-01 -0.36149E-01 2915 0.322E-01 0.987E-01
RMM: 3 -0.154922717323E+04 -0.27144E+00 -0.65786E-02 2683 0.139E-01 0.446E+00
RMM: 4 -0.154932174236E+04 -0.94569E-01 -0.45665E-02 2506 0.119E-01 0.454E+00
RMM: 5 -0.154904896427E+04 0.27278E+00 -0.28602E-02 2529 0.976E-02 0.165E+00
RMM: 6 -0.154894835833E+04 0.10061E+00 -0.11338E-02 2491 0.651E-02 0.558E-01
RMM: 7 -0.154894550098E+04 0.28574E-02 -0.61012E-03 2580 0.440E-02 0.598E-01
RMM: 8 -0.154894980894E+04 -0.43080E-02 -0.37443E-03 2557 0.324E-02 0.570E-01
RMM: 9 -0.154894320751E+04 0.66014E-02 -0.23358E-03 2563 0.264E-02 0.348E-01
RMM: 10 -0.154894036440E+04 0.28431E-02 -0.11196E-03 2488 0.207E-02 0.179E-01
RMM: 11 -0.154894154180E+04 -0.11774E-02 -0.90538E-04 2559 0.178E-02 0.229E-01
RMM: 12 -0.154894028471E+04 0.12571E-02 -0.50941E-04 2501 0.140E-02 0.128E-01
RMM: 13 -0.154894001949E+04 0.26522E-03 -0.16116E-04 2399 0.856E-03 0.575E-02
RMM: 14 -0.154893994437E+04 0.75125E-04 -0.74207E-05 2155 0.460E-03 0.435E-02
RMM: 15 -0.154893991751E+04 0.26855E-04 -0.21666E-05 1518 0.293E-03 0.252E-02
RMM: 16 -0.154893991609E+04 0.14217E-05 -0.10577E-05 1366 0.208E-03
310 T= 1425. E= -.14728878E+04 F= -.15489399E+04 E0= -.15489498E+04 EK= 0.52860E+02 SP= 0.23E+02 SK= 0.11E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154840475874E+04 0.53516E+00 -0.14415E+00 2420 0.828E-01 0.549E-01
RMM: 2 -0.154845925009E+04 -0.54491E-01 -0.38247E-01 2909 0.328E-01 0.103E+00
RMM: 3 -0.154869350058E+04 -0.23425E+00 -0.65759E-02 2713 0.139E-01 0.395E+00
RMM: 4 -0.154883805970E+04 -0.14456E+00 -0.49679E-02 2614 0.108E-01 0.371E+00
RMM: 5 -0.154853838121E+04 0.29968E+00 -0.23807E-02 2527 0.911E-02 0.185E+00
RMM: 6 -0.154845087644E+04 0.87505E-01 -0.13279E-02 2517 0.668E-02 0.600E-01
RMM: 7 -0.154844994972E+04 0.92672E-03 -0.83096E-03 2696 0.427E-02 0.375E-01
RMM: 8 -0.154845739756E+04 -0.74478E-02 -0.34003E-03 2540 0.314E-02 0.676E-01
RMM: 9 -0.154844878144E+04 0.86161E-02 -0.21453E-03 2533 0.256E-02 0.472E-01
RMM: 10 -0.154844495973E+04 0.38217E-02 -0.11817E-03 2505 0.217E-02 0.174E-01
RMM: 11 -0.154844527486E+04 -0.31514E-03 -0.11164E-03 2610 0.194E-02 0.190E-01
RMM: 12 -0.154844497369E+04 0.30118E-03 -0.55225E-04 2497 0.150E-02 0.119E-01
RMM: 13 -0.154844464068E+04 0.33301E-03 -0.17806E-04 2402 0.929E-03 0.506E-02
RMM: 14 -0.154844462430E+04 0.16376E-04 -0.59321E-05 2057 0.499E-03 0.375E-02
RMM: 15 -0.154844460884E+04 0.15457E-04 -0.29855E-05 1619 0.325E-03 0.255E-02
RMM: 16 -0.154844460408E+04 0.47596E-05 -0.15086E-05 1397 0.238E-03
311 T= 1399. E= -.14728630E+04 F= -.15484446E+04 E0= -.15484538E+04 EK= 0.51902E+02 SP= 0.24E+02 SK= 0.81E-01
Information: wavefunction orthogonal band 1210 0.8919
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154811052567E+04 0.33408E+00 -0.14400E+00 2421 0.827E-01 0.537E-01
RMM: 2 -0.154817083493E+04 -0.60309E-01 -0.37830E-01 2920 0.327E-01 0.124E+00
RMM: 3 -0.154833179441E+04 -0.16096E+00 -0.61468E-02 2752 0.134E-01 0.366E+00
RMM: 4 -0.154835534260E+04 -0.23548E-01 -0.31544E-02 2551 0.987E-02 0.273E+00
RMM: 5 -0.154820165256E+04 0.15369E+00 -0.16553E-02 2523 0.741E-02 0.130E+00
RMM: 6 -0.154816626927E+04 0.35383E-01 -0.10650E-02 2591 0.538E-02 0.688E-01
RMM: 7 -0.154815106168E+04 0.15208E-01 -0.35071E-03 2450 0.367E-02 0.341E-01
RMM: 8 -0.154815386365E+04 -0.28020E-02 -0.24922E-03 2555 0.285E-02 0.430E-01
RMM: 9 -0.154815374322E+04 0.12042E-03 -0.19080E-03 2565 0.249E-02 0.377E-01
RMM: 10 -0.154815259885E+04 0.11444E-02 -0.12839E-03 2574 0.190E-02 0.341E-01
RMM: 11 -0.154815036147E+04 0.22374E-02 -0.11151E-03 2617 0.196E-02 0.165E-01
RMM: 12 -0.154814997940E+04 0.38207E-03 -0.46310E-04 2461 0.141E-02 0.117E-01
RMM: 13 -0.154814977204E+04 0.20736E-03 -0.15390E-04 2378 0.858E-03 0.679E-02
RMM: 14 -0.154814971788E+04 0.54163E-04 -0.50273E-05 1942 0.478E-03 0.302E-02
RMM: 15 -0.154814971448E+04 0.33994E-05 -0.21666E-05 1484 0.291E-03
312 T= 1381. E= -.14728353E+04 F= -.15481497E+04 E0= -.15481532E+04 EK= 0.51241E+02 SP= 0.24E+02 SK= 0.50E-01
Information: wavefunction orthogonal band 1209 0.8907
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154841344733E+04 -0.26373E+00 -0.13623E+00 2421 0.818E-01 0.555E-01
RMM: 2 -0.154851583902E+04 -0.10239E+00 -0.34334E-01 2912 0.317E-01 0.156E+00
RMM: 3 -0.154853009570E+04 -0.14257E-01 -0.57355E-02 2755 0.129E-01 0.221E+00
RMM: 4 -0.154891929310E+04 -0.38920E+00 -0.39210E-02 2548 0.102E-01 0.508E+00
RMM: 5 -0.154853268071E+04 0.38661E+00 -0.29407E-02 2556 0.984E-02 0.222E+00
RMM: 6 -0.154845146201E+04 0.81219E-01 -0.11620E-02 2486 0.718E-02 0.529E-01
RMM: 7 -0.154844925090E+04 0.22111E-02 -0.46641E-03 2559 0.407E-02 0.380E-01
RMM: 8 -0.154845028630E+04 -0.10354E-02 -0.27580E-03 2511 0.312E-02 0.409E-01
RMM: 9 -0.154845534420E+04 -0.50579E-02 -0.25177E-03 2616 0.267E-02 0.444E-01
RMM: 10 -0.154845117337E+04 0.41708E-02 -0.20558E-03 2656 0.230E-02 0.281E-01
RMM: 11 -0.154844913991E+04 0.20335E-02 -0.11148E-03 2576 0.187E-02 0.170E-01
RMM: 12 -0.154844797792E+04 0.11620E-02 -0.42596E-04 2444 0.132E-02 0.834E-02
RMM: 13 -0.154844777363E+04 0.20429E-03 -0.12903E-04 2364 0.777E-03 0.491E-02
RMM: 14 -0.154844776148E+04 0.12150E-04 -0.56330E-05 1982 0.461E-03 0.385E-02
RMM: 15 -0.154844774824E+04 0.13236E-04 -0.21091E-05 1484 0.303E-03 0.201E-02
RMM: 16 -0.154844774210E+04 0.61467E-05 -0.95176E-06 1364 0.195E-03
313 T= 1382. E= -.14728245E+04 F= -.15484477E+04 E0= -.15484442E+04 EK= 0.51259E+02 SP= 0.24E+02 SK= 0.25E-01
Information: wavefunction orthogonal band 1206 0.8935
Information: wavefunction orthogonal band 1208 0.8980
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154949283793E+04 -0.10451E+01 -0.12194E+00 2421 0.783E-01 0.552E-01
RMM: 2 -0.154976424014E+04 -0.27140E+00 -0.31287E-01 2902 0.300E-01 0.288E+00
RMM: 3 -0.154955702994E+04 0.20721E+00 -0.55040E-02 2661 0.130E-01 0.169E+00
RMM: 4 -0.154988061360E+04 -0.32358E+00 -0.38321E-02 2625 0.981E-02 0.457E+00
RMM: 5 -0.154962954439E+04 0.25107E+00 -0.32756E-02 2594 0.974E-02 0.226E+00
RMM: 6 -0.154952717406E+04 0.10237E+00 -0.13141E-02 2492 0.742E-02 0.565E-01
RMM: 7 -0.154952487958E+04 0.22945E-02 -0.48980E-03 2540 0.417E-02 0.425E-01
RMM: 8 -0.154953387064E+04 -0.89911E-02 -0.46651E-03 2641 0.337E-02 0.573E-01
RMM: 9 -0.154953118673E+04 0.26839E-02 -0.37913E-03 2672 0.300E-02 0.486E-01
RMM: 10 -0.154952310728E+04 0.80794E-02 -0.16132E-03 2503 0.245E-02 0.182E-01
RMM: 11 -0.154952344694E+04 -0.33965E-03 -0.93661E-04 2530 0.177E-02 0.161E-01
RMM: 12 -0.154952267181E+04 0.77513E-03 -0.42651E-04 2477 0.126E-02 0.948E-02
RMM: 13 -0.154952237886E+04 0.29295E-03 -0.13730E-04 2359 0.797E-03 0.703E-02
RMM: 14 -0.154952233098E+04 0.47877E-04 -0.57741E-05 2019 0.481E-03 0.354E-02
RMM: 15 -0.154952232296E+04 0.80221E-05 -0.27190E-05 1606 0.318E-03
314 T= 1405. E= -.14728499E+04 F= -.15495223E+04 E0= -.15495119E+04 EK= 0.52116E+02 SP= 0.25E+02 SK= 0.98E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155107478432E+04 -0.15525E+01 -0.11695E+00 2421 0.766E-01 0.604E-01
RMM: 2 -0.155115704510E+04 -0.82261E-01 -0.29384E-01 2918 0.289E-01 0.167E+00
RMM: 3 -0.155123793791E+04 -0.80893E-01 -0.50862E-02 2711 0.123E-01 0.311E+00
RMM: 4 -0.155153204760E+04 -0.29411E+00 -0.46774E-02 2530 0.115E-01 0.437E+00
RMM: 5 -0.155122423398E+04 0.30781E+00 -0.31382E-02 2549 0.991E-02 0.204E+00
RMM: 6 -0.155111144565E+04 0.11279E+00 -0.12655E-02 2481 0.695E-02 0.502E-01
RMM: 7 -0.155111307816E+04 -0.16325E-02 -0.51133E-03 2546 0.419E-02 0.460E-01
RMM: 8 -0.155111676262E+04 -0.36845E-02 -0.42457E-03 2590 0.324E-02 0.787E-01
RMM: 9 -0.155110655508E+04 0.10208E-01 -0.29040E-03 2569 0.302E-02 0.343E-01
RMM: 10 -0.155110455955E+04 0.19955E-02 -0.11866E-03 2461 0.228E-02 0.195E-01
RMM: 11 -0.155110458792E+04 -0.28370E-04 -0.88795E-04 2560 0.170E-02 0.171E-01
RMM: 12 -0.155110422163E+04 0.36629E-03 -0.37544E-04 2450 0.124E-02 0.944E-02
RMM: 13 -0.155110383872E+04 0.38291E-03 -0.12901E-04 2346 0.765E-03 0.516E-02
RMM: 14 -0.155110383651E+04 0.22061E-05 -0.61457E-05 2012 0.443E-03
315 T= 1443. E= -.14728947E+04 F= -.15511038E+04 E0= -.15510873E+04 EK= 0.53539E+02 SP= 0.25E+02 SK= 0.32E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155256848409E+04 -0.14646E+01 -0.12621E+00 2421 0.796E-01 0.637E-01
RMM: 2 -0.155269542451E+04 -0.12694E+00 -0.31597E-01 2895 0.301E-01 0.198E+00
RMM: 3 -0.155270635964E+04 -0.10935E-01 -0.57466E-02 2651 0.132E-01 0.245E+00
RMM: 4 -0.155345474230E+04 -0.74838E+00 -0.61176E-02 2618 0.118E-01 0.657E+00
RMM: 5 -0.155268370652E+04 0.77104E+00 -0.36095E-02 2544 0.110E-01 0.226E+00
RMM: 6 -0.155261655644E+04 0.67150E-01 -0.17758E-02 2506 0.837E-02 0.910E-01
RMM: 7 -0.155260250018E+04 0.14056E-01 -0.80949E-03 2548 0.506E-02 0.415E-01
RMM: 8 -0.155260450344E+04 -0.20033E-02 -0.37269E-03 2528 0.353E-02 0.439E-01
RMM: 9 -0.155261311249E+04 -0.86091E-02 -0.40431E-03 2700 0.294E-02 0.500E-01
RMM: 10 -0.155260086178E+04 0.12251E-01 -0.16697E-03 2515 0.221E-02 0.229E-01
RMM: 11 -0.155260072371E+04 0.13807E-03 -0.10186E-03 2550 0.188E-02 0.202E-01
RMM: 12 -0.155260027264E+04 0.45107E-03 -0.43331E-04 2443 0.140E-02 0.114E-01
RMM: 13 -0.155260013600E+04 0.13664E-03 -0.18125E-04 2390 0.917E-03 0.781E-02
RMM: 14 -0.155260005916E+04 0.76839E-04 -0.76834E-05 2266 0.557E-03 0.429E-02
RMM: 15 -0.155260004341E+04 0.15750E-04 -0.30957E-05 1653 0.347E-03 0.229E-02
RMM: 16 -0.155260003895E+04 0.44615E-05 -0.11773E-05 1366 0.217E-03
316 T= 1481. E= -.14729356E+04 F= -.15526000E+04 E0= -.15525786E+04 EK= 0.54927E+02 SP= 0.25E+02 SK= 0.13E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155349588103E+04 -0.89584E+00 -0.14416E+00 2421 0.843E-01 0.664E-01
RMM: 2 -0.155372988907E+04 -0.23401E+00 -0.37475E-01 2897 0.324E-01 0.246E+00
RMM: 3 -0.155359478944E+04 0.13510E+00 -0.65951E-02 2631 0.142E-01 0.179E+00
RMM: 4 -0.155372921194E+04 -0.13442E+00 -0.50318E-02 2575 0.116E-01 0.285E+00
RMM: 5 -0.155395505154E+04 -0.22584E+00 -0.33077E-02 2558 0.965E-02 0.570E+00
RMM: 6 -0.155354162800E+04 0.41342E+00 -0.16689E-02 2509 0.814E-02 0.650E-01
RMM: 7 -0.155355737701E+04 -0.15749E-01 -0.10345E-02 2572 0.603E-02 0.798E-01
RMM: 8 -0.155354186811E+04 0.15509E-01 -0.56691E-03 2532 0.397E-02 0.565E-01
RMM: 9 -0.155353469481E+04 0.71733E-02 -0.22532E-03 2460 0.307E-02 0.274E-01
RMM: 10 -0.155353439070E+04 0.30411E-03 -0.12481E-03 2438 0.231E-02 0.206E-01
RMM: 11 -0.155353455671E+04 -0.16601E-03 -0.82128E-04 2496 0.177E-02 0.165E-01
RMM: 12 -0.155353439488E+04 0.16183E-03 -0.41775E-04 2464 0.128E-02 0.172E-01
RMM: 13 -0.155353375246E+04 0.64243E-03 -0.19579E-04 2404 0.907E-03 0.767E-02
RMM: 14 -0.155353372736E+04 0.25091E-04 -0.10295E-04 2385 0.589E-03 0.635E-02
RMM: 15 -0.155353366720E+04 0.60167E-04 -0.37144E-05 1701 0.379E-03 0.288E-02
RMM: 16 -0.155353365704E+04 0.10152E-04 -0.14910E-05 1384 0.244E-03 0.162E-02
RMM: 17 -0.155353365603E+04 0.10115E-05 -0.68522E-06 1365 0.157E-03
317 T= 1504. E= -.14729328E+04 F= -.15535337E+04 E0= -.15535085E+04 EK= 0.55814E+02 SP= 0.25E+02 SK= 0.10E-02
Information: wavefunction orthogonal band 1209 0.8980
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155385557738E+04 -0.32192E+00 -0.14526E+00 2421 0.848E-01 0.657E-01
RMM: 2 -0.155394404705E+04 -0.88470E-01 -0.36999E-01 2906 0.323E-01 0.190E+00
RMM: 3 -0.155409164867E+04 -0.14760E+00 -0.64936E-02 2714 0.138E-01 0.365E+00
RMM: 4 -0.155430023535E+04 -0.20859E+00 -0.50454E-02 2525 0.123E-01 0.512E+00
RMM: 5 -0.155400267659E+04 0.29756E+00 -0.30431E-02 2520 0.102E-01 0.177E+00
RMM: 6 -0.155389643626E+04 0.10624E+00 -0.90390E-03 2514 0.618E-02 0.431E-01
RMM: 7 -0.155391040193E+04 -0.13966E-01 -0.67857E-03 2617 0.435E-02 0.551E-01
RMM: 8 -0.155390589423E+04 0.45077E-02 -0.48689E-03 2610 0.331E-02 0.643E-01
RMM: 9 -0.155389493672E+04 0.10958E-01 -0.23499E-03 2520 0.290E-02 0.288E-01
RMM: 10 -0.155389476922E+04 0.16749E-03 -0.11754E-03 2466 0.213E-02 0.180E-01
RMM: 11 -0.155389440993E+04 0.35930E-03 -0.77717E-04 2481 0.177E-02 0.198E-01
RMM: 12 -0.155389385289E+04 0.55704E-03 -0.36961E-04 2427 0.135E-02 0.777E-02
RMM: 13 -0.155389377808E+04 0.74814E-04 -0.12323E-04 2376 0.739E-03 0.473E-02
RMM: 14 -0.155389377413E+04 0.39415E-05 -0.50800E-05 1894 0.424E-03
318 T= 1513. E= -.14729240E+04 F= -.15538938E+04 E0= -.15538659E+04 EK= 0.56127E+02 SP= 0.25E+02 SK= 0.13E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155377645253E+04 0.11733E+00 -0.14164E+00 2422 0.837E-01 0.666E-01
RMM: 2 -0.155385901712E+04 -0.82565E-01 -0.38505E-01 2922 0.319E-01 0.123E+00
RMM: 3 -0.155421195508E+04 -0.35294E+00 -0.73427E-02 2665 0.145E-01 0.527E+00
RMM: 4 -0.155410908661E+04 0.10287E+00 -0.47861E-02 2534 0.121E-01 0.303E+00
RMM: 5 -0.155424256524E+04 -0.13348E+00 -0.46420E-02 2611 0.110E-01 0.460E+00
RMM: 6 -0.155382642597E+04 0.41614E+00 -0.28049E-02 2545 0.968E-02 0.676E-01
RMM: 7 -0.155384201925E+04 -0.15593E-01 -0.12539E-02 2614 0.580E-02 0.798E-01
RMM: 8 -0.155382034453E+04 0.21675E-01 -0.51325E-03 2498 0.395E-02 0.532E-01
RMM: 9 -0.155381757635E+04 0.27682E-02 -0.24817E-03 2487 0.304E-02 0.308E-01
RMM: 10 -0.155381660354E+04 0.97281E-03 -0.12743E-03 2460 0.224E-02 0.202E-01
RMM: 11 -0.155381725419E+04 -0.65065E-03 -0.10422E-03 2557 0.187E-02 0.241E-01
RMM: 12 -0.155381589560E+04 0.13586E-02 -0.57500E-04 2494 0.155E-02 0.111E-01
RMM: 13 -0.155381575888E+04 0.13672E-03 -0.23408E-04 2413 0.106E-02 0.706E-02
RMM: 14 -0.155381572621E+04 0.32672E-04 -0.10448E-04 2372 0.652E-03 0.569E-02
RMM: 15 -0.155381570787E+04 0.18342E-04 -0.46878E-05 1846 0.416E-03 0.334E-02
RMM: 16 -0.155381568553E+04 0.22338E-04 -0.19411E-05 1456 0.273E-03 0.181E-02
RMM: 17 -0.155381568350E+04 0.20362E-05 -0.88200E-06 1366 0.183E-03
319 T= 1509. E= -.14729214E+04 F= -.15538157E+04 E0= -.15537869E+04 EK= 0.55985E+02 SP= 0.25E+02 SK= 0.18E-02
Information: wavefunction orthogonal band 1208 0.8967
Information: wavefunction orthogonal band 1209 0.8991
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155326937538E+04 0.54631E+00 -0.13990E+00 2420 0.836E-01 0.677E-01
RMM: 2 -0.155350720519E+04 -0.23783E+00 -0.39437E-01 2929 0.318E-01 0.323E+00
RMM: 3 -0.155338182530E+04 0.12538E+00 -0.64960E-02 2639 0.143E-01 0.253E+00
RMM: 4 -0.155425216411E+04 -0.87034E+00 -0.72655E-02 2615 0.129E-01 0.583E+00
RMM: 5 -0.155351144816E+04 0.74072E+00 -0.58001E-02 2624 0.125E-01 0.242E+00
RMM: 6 -0.155331502003E+04 0.19643E+00 -0.18640E-02 2486 0.855E-02 0.649E-01
RMM: 7 -0.155331562221E+04 -0.60218E-03 -0.95011E-03 2628 0.499E-02 0.482E-01
RMM: 8 -0.155333251384E+04 -0.16892E-01 -0.62295E-03 2619 0.368E-02 0.866E-01
RMM: 9 -0.155331042061E+04 0.22093E-01 -0.31855E-03 2521 0.324E-02 0.295E-01
RMM: 10 -0.155331189038E+04 -0.14698E-02 -0.23834E-03 2627 0.249E-02 0.303E-01
RMM: 11 -0.155331020004E+04 0.16903E-02 -0.10164E-03 2481 0.198E-02 0.200E-01
RMM: 12 -0.155330935154E+04 0.84849E-03 -0.50880E-04 2430 0.155E-02 0.123E-01
RMM: 13 -0.155330932501E+04 0.26538E-04 -0.23971E-04 2431 0.106E-02 0.100E-01
RMM: 14 -0.155330922915E+04 0.95858E-04 -0.10437E-04 2337 0.690E-03 0.522E-02
RMM: 15 -0.155330920089E+04 0.28261E-04 -0.47140E-05 1871 0.433E-03 0.346E-02
RMM: 16 -0.155330918247E+04 0.18415E-04 -0.22413E-05 1508 0.296E-03 0.235E-02
RMM: 17 -0.155330917773E+04 0.47393E-05 -0.10228E-05 1365 0.202E-03
320 T= 1493. E= -.14729324E+04 F= -.15533092E+04 E0= -.15532819E+04 EK= 0.55392E+02 SP= 0.25E+02 SK= 0.19E-02
Information: wavefunction orthogonal band 1210 0.8898
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155221133115E+04 0.10979E+01 -0.13430E+00 2420 0.834E-01 0.689E-01
RMM: 2 -0.155235113026E+04 -0.13980E+00 -0.35072E-01 2919 0.308E-01 0.196E+00
RMM: 3 -0.155239226985E+04 -0.41140E-01 -0.64474E-02 2653 0.139E-01 0.260E+00
RMM: 4 -0.155236466985E+04 0.27600E-01 -0.38235E-02 2552 0.107E-01 0.211E+00
RMM: 5 -0.155229485482E+04 0.69815E-01 -0.14407E-02 2467 0.743E-02 0.177E+00
RMM: 6 -0.155226282955E+04 0.32025E-01 -0.68153E-03 2673 0.429E-02 0.105E+00
RMM: 7 -0.155225439424E+04 0.84353E-02 -0.45943E-03 2583 0.374E-02 0.422E-01
RMM: 8 -0.155226036557E+04 -0.59713E-02 -0.42173E-03 2671 0.305E-02 0.694E-01
RMM: 9 -0.155224797566E+04 0.12390E-01 -0.26203E-03 2579 0.283E-02 0.324E-01
RMM: 10 -0.155224787715E+04 0.98508E-04 -0.14860E-03 2532 0.237E-02 0.268E-01
RMM: 11 -0.155224739988E+04 0.47727E-03 -0.95742E-04 2531 0.188E-02 0.189E-01
RMM: 12 -0.155224702290E+04 0.37698E-03 -0.42419E-04 2458 0.133E-02 0.106E-01
RMM: 13 -0.155224678335E+04 0.23955E-03 -0.15017E-04 2390 0.832E-03 0.682E-02
RMM: 14 -0.155224673014E+04 0.53209E-04 -0.69950E-05 2174 0.526E-03 0.435E-02
RMM: 15 -0.155224671094E+04 0.19201E-04 -0.34450E-05 1718 0.366E-03 0.284E-02
RMM: 16 -0.155224670414E+04 0.68029E-05 -0.17201E-05 1384 0.254E-03
321 T= 1463. E= -.14729243E+04 F= -.15522467E+04 E0= -.15522234E+04 EK= 0.54270E+02 SP= 0.25E+02 SK= 0.97E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155066463464E+04 0.15821E+01 -0.13639E+00 2421 0.839E-01 0.726E-01
RMM: 2 -0.155084569144E+04 -0.18106E+00 -0.34391E-01 2909 0.309E-01 0.271E+00
RMM: 3 -0.155084131048E+04 0.43810E-02 -0.61728E-02 2626 0.139E-01 0.316E+00
RMM: 4 -0.155153277314E+04 -0.69146E+00 -0.80091E-02 2578 0.144E-01 0.683E+00
RMM: 5 -0.155087425975E+04 0.65851E+00 -0.54480E-02 2578 0.129E-01 0.216E+00
RMM: 6 -0.155070837021E+04 0.16589E+00 -0.16330E-02 2473 0.842E-02 0.574E-01
RMM: 7 -0.155070318587E+04 0.51843E-02 -0.84628E-03 2570 0.502E-02 0.443E-01
RMM: 8 -0.155071137328E+04 -0.81874E-02 -0.47273E-03 2587 0.357E-02 0.589E-01
RMM: 9 -0.155070300393E+04 0.83693E-02 -0.25087E-03 2526 0.269E-02 0.534E-01
RMM: 10 -0.155069998136E+04 0.30226E-02 -0.15291E-03 2511 0.240E-02 0.287E-01
RMM: 11 -0.155069939537E+04 0.58599E-03 -0.10917E-03 2552 0.191E-02 0.207E-01
RMM: 12 -0.155069893604E+04 0.45933E-03 -0.62581E-04 2510 0.151E-02 0.129E-01
RMM: 13 -0.155069843071E+04 0.50533E-03 -0.23416E-04 2420 0.105E-02 0.910E-02
RMM: 14 -0.155069835340E+04 0.77305E-04 -0.86554E-05 2286 0.626E-03 0.528E-02
RMM: 15 -0.155069833612E+04 0.17289E-04 -0.37970E-05 1724 0.386E-03 0.375E-02
RMM: 16 -0.155069832344E+04 0.12678E-04 -0.17266E-05 1419 0.260E-03 0.204E-02
RMM: 17 -0.155069831785E+04 0.55920E-05 -0.80530E-06 1366 0.178E-03
322 T= 1421. E= -.14728924E+04 F= -.15506983E+04 E0= -.15506814E+04 EK= 0.52720E+02 SP= 0.25E+02 SK= 0.72E-06
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154905010283E+04 0.16482E+01 -0.14480E+00 2421 0.851E-01 0.602E-01
RMM: 2 -0.154926010656E+04 -0.21000E+00 -0.37430E-01 2919 0.318E-01 0.260E+00
RMM: 3 -0.154915458594E+04 0.10552E+00 -0.61044E-02 2652 0.137E-01 0.213E+00
RMM: 4 -0.154971288462E+04 -0.55830E+00 -0.50753E-02 2556 0.116E-01 0.624E+00
RMM: 5 -0.154915872959E+04 0.55416E+00 -0.34253E-02 2528 0.109E-01 0.161E+00
RMM: 6 -0.154909452251E+04 0.64207E-01 -0.11134E-02 2464 0.727E-02 0.636E-01
RMM: 7 -0.154909623622E+04 -0.17137E-02 -0.54416E-03 2550 0.427E-02 0.602E-01
RMM: 8 -0.154910201969E+04 -0.57835E-02 -0.52941E-03 2627 0.356E-02 0.694E-01
RMM: 9 -0.154908896014E+04 0.13060E-01 -0.28547E-03 2541 0.306E-02 0.289E-01
RMM: 10 -0.154908863254E+04 0.32760E-03 -0.15074E-03 2476 0.249E-02 0.305E-01
RMM: 11 -0.154908802291E+04 0.60963E-03 -0.12071E-03 2590 0.195E-02 0.205E-01
RMM: 12 -0.154908721733E+04 0.80558E-03 -0.52889E-04 2465 0.142E-02 0.104E-01
RMM: 13 -0.154908691463E+04 0.30269E-03 -0.17772E-04 2410 0.882E-03 0.731E-02
RMM: 14 -0.154908686938E+04 0.45250E-04 -0.77197E-05 2222 0.554E-03 0.487E-02
RMM: 15 -0.154908683956E+04 0.29824E-04 -0.32805E-05 1657 0.354E-03 0.330E-02
RMM: 16 -0.154908683559E+04 0.39649E-05 -0.14692E-05 1370 0.245E-03
323 T= 1380. E= -.14728448E+04 F= -.15490868E+04 E0= -.15490786E+04 EK= 0.51190E+02 SP= 0.25E+02 SK= 0.31E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154795561445E+04 0.11312E+01 -0.14566E+00 2422 0.846E-01 0.619E-01
RMM: 2 -0.154801966080E+04 -0.64046E-01 -0.38377E-01 2949 0.314E-01 0.128E+00
RMM: 3 -0.154826779893E+04 -0.24814E+00 -0.66268E-02 2603 0.144E-01 0.339E+00
RMM: 4 -0.154835204142E+04 -0.84242E-01 -0.43014E-02 2585 0.108E-01 0.498E+00
RMM: 5 -0.154815909674E+04 0.19294E+00 -0.26357E-02 2547 0.919E-02 0.294E+00
RMM: 6 -0.154799923006E+04 0.15987E+00 -0.11851E-02 2494 0.727E-02 0.536E-01
RMM: 7 -0.154800060476E+04 -0.13747E-02 -0.60283E-03 2551 0.465E-02 0.535E-01
RMM: 8 -0.154801943846E+04 -0.18834E-01 -0.69127E-03 2691 0.380E-02 0.696E-01
RMM: 9 -0.154799610835E+04 0.23330E-01 -0.36143E-03 2588 0.316E-02 0.299E-01
RMM: 10 -0.154799550532E+04 0.60302E-03 -0.17133E-03 2514 0.252E-02 0.216E-01
RMM: 11 -0.154799577829E+04 -0.27297E-03 -0.86695E-04 2471 0.188E-02 0.205E-01
RMM: 12 -0.154799501432E+04 0.76397E-03 -0.48166E-04 2457 0.141E-02 0.141E-01
RMM: 13 -0.154799460699E+04 0.40734E-03 -0.19162E-04 2424 0.920E-03 0.783E-02
RMM: 14 -0.154799453129E+04 0.75697E-04 -0.80290E-05 2298 0.555E-03 0.542E-02
RMM: 15 -0.154799449846E+04 0.32834E-04 -0.37124E-05 1721 0.360E-03 0.287E-02
RMM: 16 -0.154799448892E+04 0.95421E-05 -0.12394E-05 1368 0.228E-03
324 T= 1355. E= -.14728227E+04 F= -.15479945E+04 E0= -.15479950E+04 EK= 0.50254E+02 SP= 0.25E+02 SK= 0.17E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154763310962E+04 0.36139E+00 -0.14656E+00 2421 0.836E-01 0.622E-01
RMM: 2 -0.154774542742E+04 -0.11232E+00 -0.41437E-01 2946 0.316E-01 0.236E+00
RMM: 3 -0.154782494804E+04 -0.79521E-01 -0.60980E-02 2638 0.139E-01 0.331E+00
RMM: 4 -0.154799258999E+04 -0.16764E+00 -0.38791E-02 2638 0.102E-01 0.294E+00
RMM: 5 -0.154771408793E+04 0.27850E+00 -0.16873E-02 2511 0.744E-02 0.165E+00
RMM: 6 -0.154768680297E+04 0.27285E-01 -0.11907E-02 2562 0.605E-02 0.921E-01
RMM: 7 -0.154767697087E+04 0.98321E-02 -0.40238E-03 2481 0.401E-02 0.408E-01
RMM: 8 -0.154767735178E+04 -0.38090E-03 -0.25566E-03 2518 0.303E-02 0.341E-01
RMM: 9 -0.154768656860E+04 -0.92168E-02 -0.29291E-03 2711 0.258E-02 0.463E-01
RMM: 10 -0.154767826552E+04 0.83031E-02 -0.22419E-03 2707 0.226E-02 0.356E-01
RMM: 11 -0.154767594288E+04 0.23226E-02 -0.11859E-03 2561 0.210E-02 0.196E-01
RMM: 12 -0.154767564175E+04 0.30113E-03 -0.50917E-04 2462 0.149E-02 0.136E-01
RMM: 13 -0.154767534717E+04 0.29459E-03 -0.19171E-04 2399 0.983E-03 0.703E-02
RMM: 14 -0.154767532366E+04 0.23508E-04 -0.58304E-05 2122 0.510E-03 0.486E-02
RMM: 15 -0.154767529811E+04 0.25555E-04 -0.24269E-05 1525 0.319E-03 0.273E-02
RMM: 16 -0.154767529490E+04 0.32037E-05 -0.11223E-05 1363 0.223E-03
325 T= 1353. E= -.14728337E+04 F= -.15476753E+04 E0= -.15476814E+04 EK= 0.50177E+02 SP= 0.25E+02 SK= 0.44E-01
Information: wavefunction orthogonal band 1203 0.8980
Information: wavefunction orthogonal band 1204 0.8965
Information: wavefunction orthogonal band 1210 0.8712
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154794882133E+04 -0.27352E+00 -0.14323E+00 2421 0.834E-01 0.693E-01
RMM: 2 -0.154799091176E+04 -0.42090E-01 -0.37236E-01 2927 0.308E-01 0.797E-01
RMM: 3 -0.154890943231E+04 -0.91852E+00 -0.91869E-02 2579 0.165E-01 0.766E+00
RMM: 4 -0.154835488724E+04 0.55455E+00 -0.63190E-02 2519 0.140E-01 0.348E+00
RMM: 5 -0.154810026881E+04 0.25462E+00 -0.27164E-02 2527 0.104E-01 0.212E+00
RMM: 6 -0.154800220270E+04 0.98066E-01 -0.17131E-02 2537 0.722E-02 0.783E-01
RMM: 7 -0.154799056727E+04 0.11635E-01 -0.67898E-03 2497 0.504E-02 0.517E-01
RMM: 8 -0.154799027831E+04 0.28896E-03 -0.32972E-03 2470 0.356E-02 0.489E-01
RMM: 9 -0.154799148218E+04 -0.12039E-02 -0.21147E-03 2527 0.264E-02 0.488E-01
RMM: 10 -0.154798904711E+04 0.24351E-02 -0.15968E-03 2577 0.215E-02 0.277E-01
RMM: 11 -0.154798731725E+04 0.17299E-02 -0.11582E-03 2566 0.203E-02 0.205E-01
RMM: 12 -0.154798685468E+04 0.46258E-03 -0.69778E-04 2500 0.170E-02 0.152E-01
RMM: 13 -0.154798655134E+04 0.30333E-03 -0.27308E-04 2418 0.115E-02 0.599E-02
RMM: 14 -0.154798649347E+04 0.57868E-04 -0.91043E-05 2357 0.615E-03 0.451E-02
RMM: 15 -0.154798648054E+04 0.12933E-04 -0.39321E-05 1740 0.374E-03 0.273E-02
RMM: 16 -0.154798647980E+04 0.74127E-06 -0.21342E-05 1483 0.265E-03
326 T= 1371. E= -.14728549E+04 F= -.15479865E+04 E0= -.15479955E+04 EK= 0.50845E+02 SP= 0.24E+02 SK= 0.82E-01
Information: wavefunction orthogonal band 1208 0.8791
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154862847605E+04 -0.64200E+00 -0.14351E+00 2421 0.838E-01 0.716E-01
RMM: 2 -0.154886207275E+04 -0.23360E+00 -0.37331E-01 2898 0.312E-01 0.319E+00
RMM: 3 -0.154876289865E+04 0.99174E-01 -0.63808E-02 2626 0.141E-01 0.286E+00
RMM: 4 -0.154949318713E+04 -0.73029E+00 -0.77545E-02 2590 0.137E-01 0.575E+00
RMM: 5 -0.154883158671E+04 0.66160E+00 -0.54039E-02 2584 0.125E-01 0.236E+00
RMM: 6 -0.154867588573E+04 0.15570E+00 -0.19598E-02 2479 0.867E-02 0.736E-01
RMM: 7 -0.154867908645E+04 -0.32007E-02 -0.91678E-03 2604 0.507E-02 0.595E-01
RMM: 8 -0.154867433129E+04 0.47552E-02 -0.47406E-03 2518 0.368E-02 0.646E-01
RMM: 9 -0.154866671849E+04 0.76128E-02 -0.27730E-03 2506 0.327E-02 0.315E-01
RMM: 10 -0.154866721246E+04 -0.49398E-03 -0.17989E-03 2549 0.240E-02 0.211E-01
RMM: 11 -0.154866751352E+04 -0.30105E-03 -0.12459E-03 2548 0.206E-02 0.297E-01
RMM: 12 -0.154866557266E+04 0.19409E-02 -0.60491E-04 2452 0.166E-02 0.969E-02
RMM: 13 -0.154866551346E+04 0.59196E-04 -0.22304E-04 2413 0.102E-02 0.705E-02
RMM: 14 -0.154866548665E+04 0.26808E-04 -0.87094E-05 2345 0.581E-03 0.527E-02
RMM: 15 -0.154866545343E+04 0.33222E-04 -0.36816E-05 1702 0.378E-03 0.366E-02
RMM: 16 -0.154866544317E+04 0.10261E-04 -0.16737E-05 1382 0.264E-03 0.230E-02
RMM: 17 -0.154866543745E+04 0.57173E-05 -0.90660E-06 1364 0.191E-03
327 T= 1402. E= -.14728770E+04 F= -.15486654E+04 E0= -.15486758E+04 EK= 0.51996E+02 SP= 0.24E+02 SK= 0.12E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154940078771E+04 -0.73534E+00 -0.14982E+00 2420 0.866E-01 0.694E-01
RMM: 2 -0.154953300166E+04 -0.13221E+00 -0.37899E-01 2898 0.321E-01 0.164E+00
RMM: 3 -0.154961165899E+04 -0.78657E-01 -0.71322E-02 2628 0.146E-01 0.282E+00
RMM: 4 -0.155004605030E+04 -0.43439E+00 -0.63105E-02 2565 0.129E-01 0.581E+00
RMM: 5 -0.154958531866E+04 0.46073E+00 -0.33474E-02 2524 0.106E-01 0.305E+00
RMM: 6 -0.154944562868E+04 0.13969E+00 -0.19329E-02 2516 0.891E-02 0.703E-01
RMM: 7 -0.154944134188E+04 0.42868E-02 -0.75570E-03 2576 0.505E-02 0.465E-01
RMM: 8 -0.154944112791E+04 0.21396E-03 -0.33969E-03 2526 0.337E-02 0.434E-01
RMM: 9 -0.154944350850E+04 -0.23806E-02 -0.21047E-03 2500 0.280E-02 0.394E-01
RMM: 10 -0.154944655819E+04 -0.30497E-02 -0.26783E-03 2719 0.242E-02 0.380E-01
RMM: 11 -0.154944054679E+04 0.60114E-02 -0.19034E-03 2691 0.217E-02 0.201E-01
RMM: 12 -0.154943910747E+04 0.14393E-02 -0.59849E-04 2451 0.162E-02 0.111E-01
RMM: 13 -0.154943900062E+04 0.10685E-03 -0.24818E-04 2435 0.104E-02 0.759E-02
RMM: 14 -0.154943895425E+04 0.46368E-04 -0.11222E-04 2402 0.660E-03 0.486E-02
RMM: 15 -0.154943893907E+04 0.15182E-04 -0.49284E-05 1902 0.437E-03 0.363E-02
RMM: 16 -0.154943891770E+04 0.21369E-04 -0.21635E-05 1481 0.290E-03 0.211E-02
RMM: 17 -0.154943891491E+04 0.27880E-05 -0.10613E-05 1364 0.207E-03
328 T= 1438. E= -.14729064E+04 F= -.15494389E+04 E0= -.15494470E+04 EK= 0.53331E+02 SP= 0.23E+02 SK= 0.16E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154993651911E+04 -0.49760E+00 -0.15399E+00 2421 0.885E-01 0.686E-01
RMM: 2 -0.154999080442E+04 -0.54285E-01 -0.38960E-01 2910 0.328E-01 0.951E-01
RMM: 3 -0.155078111528E+04 -0.79031E+00 -0.91055E-02 2608 0.162E-01 0.717E+00
RMM: 4 -0.155015198675E+04 0.62913E+00 -0.51384E-02 2502 0.134E-01 0.355E+00
RMM: 5 -0.155022630364E+04 -0.74317E-01 -0.42165E-02 2565 0.116E-01 0.285E+00
RMM: 6 -0.154999932966E+04 0.22697E+00 -0.17854E-02 2510 0.767E-02 0.100E+00
RMM: 7 -0.154998022494E+04 0.19105E-01 -0.74264E-03 2508 0.531E-02 0.452E-01
RMM: 8 -0.154998908482E+04 -0.88599E-02 -0.41531E-03 2555 0.366E-02 0.549E-01
RMM: 9 -0.154998585920E+04 0.32256E-02 -0.41346E-03 2671 0.301E-02 0.564E-01
RMM: 10 -0.154997778805E+04 0.80712E-02 -0.18585E-03 2508 0.263E-02 0.248E-01
RMM: 11 -0.154997784128E+04 -0.53231E-04 -0.12064E-03 2527 0.213E-02 0.213E-01
RMM: 12 -0.154997749976E+04 0.34152E-03 -0.61657E-04 2456 0.167E-02 0.148E-01
RMM: 13 -0.154997728213E+04 0.21763E-03 -0.24394E-04 2415 0.109E-02 0.725E-02
RMM: 14 -0.154997722604E+04 0.56090E-04 -0.92115E-05 2357 0.610E-03 0.407E-02
RMM: 15 -0.154997721572E+04 0.10319E-04 -0.36839E-05 1740 0.369E-03 0.359E-02
RMM: 16 -0.154997719538E+04 0.20336E-04 -0.15987E-05 1390 0.263E-03 0.226E-02
RMM: 17 -0.154997719224E+04 0.31423E-05 -0.89666E-06 1365 0.194E-03
329 T= 1469. E= -.14729316E+04 F= -.15499772E+04 E0= -.15499794E+04 EK= 0.54504E+02 SP= 0.22E+02 SK= 0.18E+00
Information: wavefunction orthogonal band 1207 0.8964
Information: wavefunction orthogonal band 1210 0.8906
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154991414827E+04 0.63047E-01 -0.16173E+00 2421 0.911E-01 0.693E-01
RMM: 2 -0.155007723057E+04 -0.16308E+00 -0.38685E-01 2879 0.341E-01 0.231E+00
RMM: 3 -0.155006395583E+04 0.13275E-01 -0.75932E-02 2658 0.151E-01 0.250E+00
RMM: 4 -0.155112855477E+04 -0.10646E+01 -0.81461E-02 2658 0.134E-01 0.796E+00
RMM: 5 -0.155005421397E+04 0.10743E+01 -0.45363E-02 2532 0.126E-01 0.202E+00
RMM: 6 -0.154996746248E+04 0.86751E-01 -0.20504E-02 2499 0.909E-02 0.948E-01
RMM: 7 -0.154995818609E+04 0.92764E-02 -0.11608E-02 2637 0.554E-02 0.446E-01
RMM: 8 -0.154996192350E+04 -0.37374E-02 -0.45482E-03 2576 0.368E-02 0.468E-01
RMM: 9 -0.154996868029E+04 -0.67568E-02 -0.40559E-03 2665 0.296E-02 0.561E-01
RMM: 10 -0.154995558426E+04 0.13096E-01 -0.19132E-03 2530 0.248E-02 0.253E-01
RMM: 11 -0.154995547997E+04 0.10429E-03 -0.12455E-03 2555 0.212E-02 0.219E-01
RMM: 12 -0.154995494993E+04 0.53004E-03 -0.55643E-04 2438 0.161E-02 0.119E-01
RMM: 13 -0.154995488168E+04 0.68250E-04 -0.22997E-04 2424 0.103E-02 0.976E-02
RMM: 14 -0.154995479859E+04 0.83092E-04 -0.91473E-05 2308 0.645E-03 0.519E-02
RMM: 15 -0.154995478065E+04 0.17936E-04 -0.40373E-05 1769 0.398E-03 0.360E-02
RMM: 16 -0.154995476838E+04 0.12271E-04 -0.17015E-05 1400 0.267E-03 0.210E-02
RMM: 17 -0.154995476745E+04 0.93550E-06 -0.98620E-06 1364 0.198E-03
330 T= 1487. E= -.14729326E+04 F= -.15499548E+04 E0= -.15499507E+04 EK= 0.55180E+02 SP= 0.22E+02 SK= 0.19E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154936953241E+04 0.58524E+00 -0.18200E+00 2420 0.969E-01 0.711E-01
RMM: 2 -0.154950466501E+04 -0.13513E+00 -0.41102E-01 2875 0.360E-01 0.208E+00
RMM: 3 -0.154961463772E+04 -0.10997E+00 -0.78993E-02 2727 0.152E-01 0.370E+00
RMM: 4 -0.155028362695E+04 -0.66899E+00 -0.71609E-02 2589 0.135E-01 0.651E+00
RMM: 5 -0.154947151476E+04 0.81211E+00 -0.49493E-02 2558 0.129E-01 0.183E+00
RMM: 6 -0.154943000816E+04 0.41507E-01 -0.16633E-02 2501 0.816E-02 0.982E-01
RMM: 7 -0.154941546007E+04 0.14548E-01 -0.71058E-03 2517 0.507E-02 0.536E-01
RMM: 8 -0.154942782781E+04 -0.12368E-01 -0.57808E-03 2572 0.412E-02 0.737E-01
RMM: 9 -0.154942157017E+04 0.62576E-02 -0.41905E-03 2590 0.342E-02 0.532E-01
RMM: 10 -0.154941531018E+04 0.62600E-02 -0.23019E-03 2527 0.285E-02 0.280E-01
RMM: 11 -0.154941416648E+04 0.11437E-02 -0.12900E-03 2463 0.227E-02 0.245E-01
RMM: 12 -0.154941298933E+04 0.11772E-02 -0.61949E-04 2440 0.166E-02 0.142E-01
RMM: 13 -0.154941255800E+04 0.43133E-03 -0.23764E-04 2415 0.104E-02 0.729E-02
RMM: 14 -0.154941251245E+04 0.45546E-04 -0.99054E-05 2413 0.600E-03 0.470E-02
RMM: 15 -0.154941249178E+04 0.20671E-04 -0.37467E-05 1732 0.375E-03 0.281E-02
RMM: 16 -0.154941248673E+04 0.50561E-05 -0.17501E-05 1425 0.264E-03
331 T= 1493. E= -.14728850E+04 F= -.15494125E+04 E0= -.15494020E+04 EK= 0.55402E+02 SP= 0.21E+02 SK= 0.19E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154895609910E+04 0.45639E+00 -0.18283E+00 2420 0.977E-01 0.721E-01
RMM: 2 -0.154900402289E+04 -0.47924E-01 -0.41045E-01 2883 0.354E-01 0.103E+00
RMM: 3 -0.154975367129E+04 -0.74965E+00 -0.90879E-02 2613 0.167E-01 0.770E+00
RMM: 4 -0.154918137759E+04 0.57229E+00 -0.56139E-02 2496 0.136E-01 0.224E+00
RMM: 5 -0.154916076672E+04 0.20611E-01 -0.29203E-02 2566 0.102E-01 0.266E+00
RMM: 6 -0.154901723021E+04 0.14354E+00 -0.15966E-02 2527 0.703E-02 0.126E+00
RMM: 7 -0.154900287897E+04 0.14351E-01 -0.80411E-03 2513 0.553E-02 0.477E-01
RMM: 8 -0.154902995517E+04 -0.27076E-01 -0.80315E-03 2638 0.447E-02 0.952E-01
RMM: 9 -0.154900367053E+04 0.26285E-01 -0.50588E-03 2610 0.369E-02 0.538E-01
RMM: 10 -0.154899970171E+04 0.39688E-02 -0.20881E-03 2492 0.289E-02 0.256E-01
RMM: 11 -0.154900017236E+04 -0.47065E-03 -0.18717E-03 2605 0.238E-02 0.213E-01
RMM: 12 -0.154899872933E+04 0.14430E-02 -0.83468E-04 2477 0.183E-02 0.165E-01
RMM: 13 -0.154899830890E+04 0.42042E-03 -0.28542E-04 2420 0.115E-02 0.875E-02
RMM: 14 -0.154899822822E+04 0.80679E-04 -0.10828E-04 2390 0.647E-03 0.421E-02
RMM: 15 -0.154899822153E+04 0.66959E-05 -0.37578E-05 1710 0.370E-03
332 T= 1503. E= -.14728511E+04 F= -.15489982E+04 E0= -.15489824E+04 EK= 0.55748E+02 SP= 0.20E+02 SK= 0.19E+00
Information: wavefunction orthogonal band 1210 0.8800
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154913406347E+04 -0.13584E+00 -0.15477E+00 2422 0.890E-01 0.675E-01
RMM: 2 -0.154917752824E+04 -0.43465E-01 -0.38769E-01 2921 0.326E-01 0.568E-01
RMM: 3 -0.154976319518E+04 -0.58567E+00 -0.90263E-02 2665 0.155E-01 0.424E+00
RMM: 4 -0.154928542146E+04 0.47777E+00 -0.47276E-02 2484 0.123E-01 0.263E+00
RMM: 5 -0.154919726212E+04 0.88159E-01 -0.20484E-02 2502 0.878E-02 0.133E+00
RMM: 6 -0.154927353799E+04 -0.76276E-01 -0.11748E-02 2605 0.554E-02 0.275E+00
RMM: 7 -0.154917859959E+04 0.94938E-01 -0.83006E-03 2577 0.521E-02 0.558E-01
RMM: 8 -0.154917908743E+04 -0.48783E-03 -0.36948E-03 2477 0.403E-02 0.491E-01
RMM: 9 -0.154918398753E+04 -0.49001E-02 -0.36329E-03 2664 0.307E-02 0.467E-01
RMM: 10 -0.154917673801E+04 0.72495E-02 -0.22234E-03 2586 0.248E-02 0.371E-01
RMM: 11 -0.154917475102E+04 0.19870E-02 -0.14043E-03 2551 0.230E-02 0.220E-01
RMM: 12 -0.154917431124E+04 0.43978E-03 -0.59383E-04 2453 0.166E-02 0.158E-01
RMM: 13 -0.154917403720E+04 0.27404E-03 -0.20981E-04 2398 0.102E-02 0.666E-02
RMM: 14 -0.154917399913E+04 0.38073E-04 -0.76275E-05 2273 0.566E-03 0.513E-02
RMM: 15 -0.154917397712E+04 0.22010E-04 -0.32268E-05 1689 0.369E-03 0.287E-02
RMM: 16 -0.154917397185E+04 0.52682E-05 -0.13962E-05 1373 0.245E-03
333 T= 1527. E= -.14728711E+04 F= -.15491740E+04 E0= -.15491564E+04 EK= 0.56635E+02 SP= 0.19E+02 SK= 0.18E+00
Information: wavefunction orthogonal band 1208 0.8659
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154962893852E+04 -0.45496E+00 -0.14528E+00 2422 0.862E-01 0.639E-01
RMM: 2 -0.154968405756E+04 -0.55119E-01 -0.36245E-01 2908 0.315E-01 0.907E-01
RMM: 3 -0.155015508877E+04 -0.47103E+00 -0.73699E-02 2647 0.145E-01 0.504E+00
RMM: 4 -0.155017859577E+04 -0.23507E-01 -0.51080E-02 2522 0.124E-01 0.490E+00
RMM: 5 -0.154975308806E+04 0.42551E+00 -0.31839E-02 2534 0.107E-01 0.256E+00
RMM: 6 -0.154967032272E+04 0.82765E-01 -0.14959E-02 2493 0.784E-02 0.651E-01
RMM: 7 -0.154967173023E+04 -0.14075E-02 -0.68060E-03 2574 0.479E-02 0.564E-01
RMM: 8 -0.154968191525E+04 -0.10185E-01 -0.58376E-03 2608 0.379E-02 0.755E-01
RMM: 9 -0.154966858309E+04 0.13332E-01 -0.33119E-03 2551 0.324E-02 0.376E-01
RMM: 10 -0.154966631131E+04 0.22718E-02 -0.13797E-03 2459 0.244E-02 0.212E-01
RMM: 11 -0.154966713105E+04 -0.81974E-03 -0.11643E-03 2562 0.201E-02 0.222E-01
RMM: 12 -0.154966610345E+04 0.10276E-02 -0.54633E-04 2467 0.147E-02 0.112E-01
RMM: 13 -0.154966569366E+04 0.40979E-03 -0.20656E-04 2404 0.971E-03 0.730E-02
RMM: 14 -0.154966563091E+04 0.62750E-04 -0.83291E-05 2289 0.555E-03 0.432E-02
RMM: 15 -0.154966562015E+04 0.10755E-04 -0.32351E-05 1673 0.353E-03 0.328E-02
RMM: 16 -0.154966560948E+04 0.10675E-04 -0.15166E-05 1370 0.246E-03 0.206E-02
RMM: 17 -0.154966560499E+04 0.44902E-05 -0.80875E-06 1362 0.181E-03
334 T= 1558. E= -.14729045E+04 F= -.15496656E+04 E0= -.15496505E+04 EK= 0.57813E+02 SP= 0.19E+02 SK= 0.17E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154993235722E+04 -0.26675E+00 -0.15706E+00 2420 0.899E-01 0.700E-01
RMM: 2 -0.155013293344E+04 -0.20058E+00 -0.38565E-01 2891 0.332E-01 0.243E+00
RMM: 3 -0.155006266254E+04 0.70271E-01 -0.71219E-02 2631 0.147E-01 0.229E+00
RMM: 4 -0.155092824607E+04 -0.86558E+00 -0.68760E-02 2558 0.134E-01 0.846E+00
RMM: 5 -0.155008781225E+04 0.84043E+00 -0.50797E-02 2563 0.132E-01 0.196E+00
RMM: 6 -0.154997530496E+04 0.11251E+00 -0.14514E-02 2463 0.875E-02 0.633E-01
RMM: 7 -0.154998581230E+04 -0.10507E-01 -0.92674E-03 2601 0.519E-02 0.627E-01
RMM: 8 -0.154999783424E+04 -0.12022E-01 -0.83631E-03 2652 0.435E-02 0.970E-01
RMM: 9 -0.154997215140E+04 0.25683E-01 -0.34707E-03 2515 0.351E-02 0.405E-01
RMM: 10 -0.154997119488E+04 0.95652E-03 -0.16142E-03 2473 0.256E-02 0.245E-01
RMM: 11 -0.154997093074E+04 0.26414E-03 -0.11346E-03 2514 0.209E-02 0.223E-01
RMM: 12 -0.154997034793E+04 0.58281E-03 -0.52387E-04 2439 0.159E-02 0.125E-01
RMM: 13 -0.154997021652E+04 0.13141E-03 -0.19959E-04 2455 0.914E-03 0.741E-02
RMM: 14 -0.154997018759E+04 0.28923E-04 -0.88742E-05 2370 0.580E-03 0.479E-02
RMM: 15 -0.154997016519E+04 0.22410E-04 -0.34715E-05 1685 0.374E-03 0.273E-02
RMM: 16 -0.154997016230E+04 0.28841E-05 -0.16305E-05 1402 0.254E-03
335 T= 1584. E= -.14729279E+04 F= -.15499702E+04 E0= -.15499595E+04 EK= 0.58772E+02 SP= 0.18E+02 SK= 0.13E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154972661648E+04 0.24355E+00 -0.15656E+00 2420 0.900E-01 0.709E-01
RMM: 2 -0.155019577591E+04 -0.46916E+00 -0.40250E-01 2880 0.339E-01 0.445E+00
RMM: 3 -0.154981360283E+04 0.38217E+00 -0.74137E-02 2604 0.154E-01 0.213E+00
RMM: 4 -0.155037045571E+04 -0.55685E+00 -0.64751E-02 2614 0.128E-01 0.583E+00
RMM: 5 -0.154989713488E+04 0.47332E+00 -0.50456E-02 2583 0.124E-01 0.225E+00
RMM: 6 -0.154977183647E+04 0.12530E+00 -0.15299E-02 2462 0.820E-02 0.629E-01
RMM: 7 -0.154978086546E+04 -0.90290E-02 -0.72477E-03 2555 0.487E-02 0.731E-01
RMM: 8 -0.154977844007E+04 0.24254E-02 -0.62096E-03 2575 0.401E-02 0.728E-01
RMM: 9 -0.154976663780E+04 0.11802E-01 -0.30364E-03 2505 0.336E-02 0.284E-01
RMM: 10 -0.154976609461E+04 0.54318E-03 -0.16685E-03 2470 0.264E-02 0.236E-01
RMM: 11 -0.154976618646E+04 -0.91851E-04 -0.91938E-04 2457 0.198E-02 0.185E-01
RMM: 12 -0.154976585744E+04 0.32903E-03 -0.50941E-04 2487 0.140E-02 0.168E-01
RMM: 13 -0.154976539251E+04 0.46493E-03 -0.18752E-04 2367 0.905E-03 0.691E-02
RMM: 14 -0.154976525826E+04 0.13424E-03 -0.93577E-05 2374 0.561E-03 0.505E-02
RMM: 15 -0.154976523446E+04 0.23801E-04 -0.37906E-05 1715 0.380E-03 0.245E-02
RMM: 16 -0.154976522654E+04 0.79243E-05 -0.19411E-05 1444 0.266E-03
336 T= 1595. E= -.14729362E+04 F= -.15497652E+04 E0= -.15497522E+04 EK= 0.59162E+02 SP= 0.18E+02 SK= 0.10E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154890484949E+04 0.86038E+00 -0.15783E+00 2420 0.899E-01 0.699E-01
RMM: 2 -0.154918347967E+04 -0.27863E+00 -0.41167E-01 2881 0.340E-01 0.280E+00
RMM: 3 -0.154901970411E+04 0.16378E+00 -0.74233E-02 2653 0.149E-01 0.198E+00
RMM: 4 -0.154991967219E+04 -0.89997E+00 -0.71853E-02 2571 0.133E-01 0.809E+00
RMM: 5 -0.154908438035E+04 0.83529E+00 -0.47470E-02 2548 0.127E-01 0.267E+00
RMM: 6 -0.154895411978E+04 0.13026E+00 -0.20576E-02 2499 0.959E-02 0.854E-01
RMM: 7 -0.154896445695E+04 -0.10337E-01 -0.11055E-02 2570 0.569E-02 0.797E-01
RMM: 8 -0.154896053120E+04 0.39258E-02 -0.65569E-03 2536 0.429E-02 0.685E-01
RMM: 9 -0.154894828533E+04 0.12246E-01 -0.31860E-03 2476 0.337E-02 0.352E-01
RMM: 10 -0.154894658405E+04 0.17013E-02 -0.14338E-03 2450 0.246E-02 0.230E-01
RMM: 11 -0.154894644269E+04 0.14137E-03 -0.12521E-03 2571 0.201E-02 0.199E-01
RMM: 12 -0.154894624828E+04 0.19441E-03 -0.59884E-04 2483 0.152E-02 0.183E-01
RMM: 13 -0.154894539168E+04 0.85660E-03 -0.25803E-04 2405 0.107E-02 0.661E-02
RMM: 14 -0.154894536033E+04 0.31352E-04 -0.12301E-04 2437 0.654E-03 0.476E-02
RMM: 15 -0.154894532931E+04 0.31023E-04 -0.41268E-05 1754 0.388E-03 0.247E-02
RMM: 16 -0.154894531943E+04 0.98726E-05 -0.16045E-05 1396 0.247E-03
337 T= 1587. E= -.14729218E+04 F= -.15489453E+04 E0= -.15489221E+04 EK= 0.58869E+02 SP= 0.17E+02 SK= 0.72E-01
Information: wavefunction orthogonal band 1209 0.8808
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154759932774E+04 0.13460E+01 -0.16005E+00 2420 0.897E-01 0.707E-01
RMM: 2 -0.154789657869E+04 -0.29725E+00 -0.41078E-01 2884 0.341E-01 0.307E+00
RMM: 3 -0.154772098133E+04 0.17560E+00 -0.71850E-02 2711 0.146E-01 0.250E+00
RMM: 4 -0.154814176517E+04 -0.42078E+00 -0.61618E-02 2632 0.121E-01 0.510E+00
RMM: 5 -0.154797297134E+04 0.16879E+00 -0.63053E-02 2691 0.125E-01 0.386E+00
RMM: 6 -0.154766316065E+04 0.30981E+00 -0.29535E-02 2530 0.103E-01 0.105E+00
RMM: 7 -0.154765861014E+04 0.45505E-02 -0.14968E-02 2608 0.646E-02 0.772E-01
RMM: 8 -0.154765523312E+04 0.33770E-02 -0.68175E-03 2558 0.410E-02 0.728E-01
RMM: 9 -0.154764419215E+04 0.11041E-01 -0.37305E-03 2510 0.364E-02 0.422E-01
RMM: 10 -0.154764351344E+04 0.67871E-03 -0.20197E-03 2511 0.276E-02 0.275E-01
RMM: 11 -0.154764272633E+04 0.78711E-03 -0.12613E-03 2503 0.219E-02 0.242E-01
RMM: 12 -0.154764164352E+04 0.10828E-02 -0.63288E-04 2452 0.169E-02 0.137E-01
RMM: 13 -0.154764144905E+04 0.19447E-03 -0.26393E-04 2420 0.110E-02 0.825E-02
RMM: 14 -0.154764139012E+04 0.58923E-04 -0.11081E-04 2372 0.680E-03 0.478E-02
RMM: 15 -0.154764137934E+04 0.10784E-04 -0.45490E-05 1788 0.413E-03 0.385E-02
RMM: 16 -0.154764136903E+04 0.10307E-04 -0.20897E-05 1500 0.280E-03 0.218E-02
RMM: 17 -0.154764136264E+04 0.63964E-05 -0.99582E-06 1363 0.194E-03
338 T= 1564. E= -.14728877E+04 F= -.15476414E+04 E0= -.15476145E+04 EK= 0.58023E+02 SP= 0.17E+02 SK= 0.51E-01
Information: wavefunction orthogonal band 1210 0.8990
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154621431689E+04 0.14271E+01 -0.16184E+00 2420 0.892E-01 0.629E-01
RMM: 2 -0.154626014886E+04 -0.45832E-01 -0.41378E-01 2897 0.340E-01 0.542E-01
RMM: 3 -0.154702968365E+04 -0.76953E+00 -0.99447E-02 2698 0.160E-01 0.632E+00
RMM: 4 -0.154641238958E+04 0.61729E+00 -0.45880E-02 2481 0.126E-01 0.280E+00
RMM: 5 -0.154656355818E+04 -0.15117E+00 -0.29548E-02 2561 0.969E-02 0.393E+00
RMM: 6 -0.154626427783E+04 0.29928E+00 -0.16827E-02 2531 0.748E-02 0.840E-01
RMM: 7 -0.154627062456E+04 -0.63467E-02 -0.11611E-02 2612 0.585E-02 0.755E-01
RMM: 8 -0.154627140161E+04 -0.77705E-03 -0.61407E-03 2549 0.400E-02 0.668E-01
RMM: 9 -0.154625996365E+04 0.11438E-01 -0.29239E-03 2492 0.321E-02 0.395E-01
RMM: 10 -0.154625746889E+04 0.24948E-02 -0.14040E-03 2443 0.255E-02 0.241E-01
RMM: 11 -0.154625824233E+04 -0.77344E-03 -0.13293E-03 2571 0.210E-02 0.217E-01
RMM: 12 -0.154625767827E+04 0.56406E-03 -0.86297E-04 2550 0.170E-02 0.134E-01
RMM: 13 -0.154625677160E+04 0.90667E-03 -0.30303E-04 2427 0.112E-02 0.105E-01
RMM: 14 -0.154625662479E+04 0.14681E-03 -0.11322E-04 2372 0.699E-03 0.451E-02
RMM: 15 -0.154625661100E+04 0.13797E-04 -0.47024E-05 1824 0.400E-03 0.348E-02
RMM: 16 -0.154625660243E+04 0.85701E-05 -0.16282E-05 1407 0.260E-03
339 T= 1538. E= -.14728403E+04 F= -.15462566E+04 E0= -.15462364E+04 EK= 0.57043E+02 SP= 0.16E+02 SK= 0.39E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154535162875E+04 0.90498E+00 -0.15515E+00 2420 0.874E-01 0.586E-01
RMM: 2 -0.154567768727E+04 -0.32606E+00 -0.42106E-01 2901 0.335E-01 0.320E+00
RMM: 3 -0.154542556574E+04 0.25212E+00 -0.70108E-02 2664 0.146E-01 0.158E+00
RMM: 4 -0.154592233082E+04 -0.49677E+00 -0.46490E-02 2589 0.110E-01 0.612E+00
RMM: 5 -0.154546133000E+04 0.46100E+00 -0.32097E-02 2527 0.106E-01 0.187E+00
RMM: 6 -0.154540301508E+04 0.58315E-01 -0.12479E-02 2481 0.752E-02 0.782E-01
RMM: 7 -0.154539522013E+04 0.77949E-02 -0.48284E-03 2518 0.426E-02 0.443E-01
RMM: 8 -0.154540239940E+04 -0.71793E-02 -0.36107E-03 2520 0.350E-02 0.575E-01
RMM: 9 -0.154540358303E+04 -0.11836E-02 -0.44039E-03 2725 0.314E-02 0.561E-01
RMM: 10 -0.154539275955E+04 0.10823E-01 -0.21641E-03 2565 0.265E-02 0.270E-01
RMM: 11 -0.154539349792E+04 -0.73838E-03 -0.15658E-03 2634 0.216E-02 0.218E-01
RMM: 12 -0.154539230965E+04 0.11883E-02 -0.61632E-04 2464 0.154E-02 0.120E-01
RMM: 13 -0.154539189843E+04 0.41121E-03 -0.20581E-04 2412 0.985E-03 0.638E-02
RMM: 14 -0.154539187576E+04 0.22679E-04 -0.78038E-05 2242 0.545E-03 0.449E-02
RMM: 15 -0.154539185817E+04 0.17585E-04 -0.32365E-05 1682 0.347E-03 0.342E-02
RMM: 16 -0.154539184916E+04 0.90098E-05 -0.17087E-05 1394 0.256E-03
340 T= 1524. E= -.14728135E+04 F= -.15453918E+04 E0= -.15453796E+04 EK= 0.56521E+02 SP= 0.16E+02 SK= 0.33E-01
Information: wavefunction orthogonal band 1209 0.8586
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154532506034E+04 0.66798E-01 -0.13822E+00 2420 0.830E-01 0.597E-01
RMM: 2 -0.154537393443E+04 -0.48874E-01 -0.36769E-01 2933 0.309E-01 0.888E-01
RMM: 3 -0.154574281592E+04 -0.36888E+00 -0.65236E-02 2654 0.138E-01 0.414E+00
RMM: 4 -0.154569301330E+04 0.49803E-01 -0.36849E-02 2496 0.109E-01 0.512E+00
RMM: 5 -0.154540793502E+04 0.28508E+00 -0.20981E-02 2517 0.893E-02 0.146E+00
RMM: 6 -0.154538924806E+04 0.18687E-01 -0.12025E-02 2539 0.678E-02 0.875E-01
RMM: 7 -0.154536470027E+04 0.24548E-01 -0.49988E-03 2471 0.425E-02 0.519E-01
RMM: 8 -0.154536513974E+04 -0.43947E-03 -0.29412E-03 2518 0.330E-02 0.416E-01
RMM: 9 -0.154537169032E+04 -0.65506E-02 -0.28652E-03 2641 0.262E-02 0.618E-01
RMM: 10 -0.154536212587E+04 0.95645E-02 -0.16770E-03 2562 0.239E-02 0.268E-01
RMM: 11 -0.154536194015E+04 0.18572E-03 -0.10767E-03 2548 0.203E-02 0.219E-01
RMM: 12 -0.154536173930E+04 0.20086E-03 -0.49286E-04 2454 0.149E-02 0.103E-01
RMM: 13 -0.154536155079E+04 0.18851E-03 -0.22831E-04 2445 0.925E-03 0.982E-02
RMM: 14 -0.154536137696E+04 0.17382E-03 -0.78843E-05 2206 0.585E-03 0.494E-02
RMM: 15 -0.154536133732E+04 0.39637E-04 -0.33954E-05 1666 0.345E-03 0.290E-02
RMM: 16 -0.154536133124E+04 0.60796E-05 -0.12909E-05 1364 0.230E-03
341 T= 1530. E= -.14728349E+04 F= -.15453613E+04 E0= -.15453512E+04 EK= 0.56763E+02 SP= 0.16E+02 SK= 0.28E-01
Information: wavefunction orthogonal band 1208 0.8934
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154574808394E+04 -0.38675E+00 -0.12542E+00 2421 0.788E-01 0.619E-01
RMM: 2 -0.154604627406E+04 -0.29819E+00 -0.35057E-01 2921 0.301E-01 0.324E+00
RMM: 3 -0.154584973991E+04 0.19653E+00 -0.60766E-02 2620 0.137E-01 0.221E+00
RMM: 4 -0.154627306925E+04 -0.42333E+00 -0.48451E-02 2595 0.114E-01 0.562E+00
RMM: 5 -0.154603620416E+04 0.23687E+00 -0.53588E-02 2703 0.115E-01 0.270E+00
RMM: 6 -0.154579111848E+04 0.24509E+00 -0.20101E-02 2500 0.882E-02 0.731E-01
RMM: 7 -0.154579634716E+04 -0.52287E-02 -0.92947E-03 2593 0.521E-02 0.770E-01
RMM: 8 -0.154578972750E+04 0.66197E-02 -0.46941E-03 2532 0.372E-02 0.615E-01
RMM: 9 -0.154578577624E+04 0.39513E-02 -0.21857E-03 2475 0.293E-02 0.397E-01
RMM: 10 -0.154578445230E+04 0.13239E-02 -0.14314E-03 2525 0.227E-02 0.257E-01
RMM: 11 -0.154578403429E+04 0.41801E-03 -0.88902E-04 2478 0.190E-02 0.245E-01
RMM: 12 -0.154578306526E+04 0.96903E-03 -0.48826E-04 2458 0.148E-02 0.134E-01
RMM: 13 -0.154578288386E+04 0.18141E-03 -0.19482E-04 2407 0.963E-03 0.616E-02
RMM: 14 -0.154578283107E+04 0.52788E-04 -0.78592E-05 2280 0.568E-03 0.399E-02
RMM: 15 -0.154578281517E+04 0.15899E-04 -0.30327E-05 1641 0.340E-03 0.228E-02
RMM: 16 -0.154578281291E+04 0.22585E-05 -0.12097E-05 1362 0.224E-03
342 T= 1547. E= -.14728889E+04 F= -.15457828E+04 E0= -.15457674E+04 EK= 0.57399E+02 SP= 0.15E+02 SK= 0.21E-01
Information: wavefunction orthogonal band 1210 0.8981
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154587308576E+04 -0.90271E-01 -0.13262E+00 2421 0.816E-01 0.644E-01
RMM: 2 -0.154604152620E+04 -0.16844E+00 -0.34751E-01 2905 0.311E-01 0.290E+00
RMM: 3 -0.154599415777E+04 0.47368E-01 -0.58384E-02 2669 0.134E-01 0.252E+00
RMM: 4 -0.154623204066E+04 -0.23788E+00 -0.45207E-02 2537 0.117E-01 0.437E+00
RMM: 5 -0.154607008316E+04 0.16196E+00 -0.29520E-02 2548 0.948E-02 0.231E+00
RMM: 6 -0.154591338553E+04 0.15670E+00 -0.10923E-02 2509 0.649E-02 0.582E-01
RMM: 7 -0.154591395858E+04 -0.57305E-03 -0.50339E-03 2573 0.422E-02 0.522E-01
RMM: 8 -0.154593261518E+04 -0.18657E-01 -0.53648E-03 2650 0.347E-02 0.897E-01
RMM: 9 -0.154590877210E+04 0.23843E-01 -0.34117E-03 2591 0.326E-02 0.299E-01
RMM: 10 -0.154590988706E+04 -0.11150E-02 -0.19983E-03 2600 0.243E-02 0.241E-01
RMM: 11 -0.154590939560E+04 0.49146E-03 -0.10165E-03 2506 0.189E-02 0.276E-01
RMM: 12 -0.154590785807E+04 0.15375E-02 -0.49287E-04 2460 0.148E-02 0.129E-01
RMM: 13 -0.154590766760E+04 0.19047E-03 -0.17048E-04 2368 0.915E-03 0.595E-02
RMM: 14 -0.154590764909E+04 0.18508E-04 -0.60978E-05 2092 0.507E-03 0.334E-02
RMM: 15 -0.154590763685E+04 0.12241E-04 -0.26150E-05 1579 0.306E-03 0.244E-02
RMM: 16 -0.154590763265E+04 0.41971E-05 -0.10430E-05 1363 0.204E-03
343 T= 1556. E= -.14729091E+04 F= -.15459076E+04 E0= -.15458841E+04 EK= 0.57729E+02 SP= 0.15E+02 SK= 0.13E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154540208843E+04 0.50555E+00 -0.14859E+00 2421 0.861E-01 0.638E-01
RMM: 2 -0.154606734914E+04 -0.66526E+00 -0.39634E-01 2867 0.337E-01 0.495E+00
RMM: 3 -0.154546601022E+04 0.60134E+00 -0.75823E-02 2587 0.155E-01 0.164E+00
RMM: 4 -0.154600119784E+04 -0.53519E+00 -0.55523E-02 2617 0.119E-01 0.590E+00
RMM: 5 -0.154561132233E+04 0.38988E+00 -0.49143E-02 2606 0.118E-01 0.251E+00
RMM: 6 -0.154544231191E+04 0.16901E+00 -0.16877E-02 2483 0.850E-02 0.585E-01
RMM: 7 -0.154545158619E+04 -0.92743E-02 -0.77546E-03 2583 0.491E-02 0.594E-01
RMM: 8 -0.154545795404E+04 -0.63678E-02 -0.66317E-03 2610 0.392E-02 0.833E-01
RMM: 9 -0.154543924499E+04 0.18709E-01 -0.32506E-03 2516 0.344E-02 0.317E-01
RMM: 10 -0.154544040532E+04 -0.11603E-02 -0.19187E-03 2535 0.254E-02 0.266E-01
RMM: 11 -0.154543873215E+04 0.16732E-02 -0.11246E-03 2488 0.209E-02 0.199E-01
RMM: 12 -0.154543817908E+04 0.55308E-03 -0.52644E-04 2444 0.155E-02 0.146E-01
RMM: 13 -0.154543796353E+04 0.21554E-03 -0.19325E-04 2397 0.954E-03 0.706E-02
RMM: 14 -0.154543789526E+04 0.68276E-04 -0.84006E-05 2303 0.579E-03 0.429E-02
RMM: 15 -0.154543788167E+04 0.13592E-04 -0.41985E-05 1787 0.384E-03 0.295E-02
RMM: 16 -0.154543787378E+04 0.78820E-05 -0.19544E-05 1437 0.267E-03
344 T= 1549. E= -.14728846E+04 F= -.15454379E+04 E0= -.15454081E+04 EK= 0.57456E+02 SP= 0.15E+02 SK= 0.76E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154466728277E+04 0.77060E+00 -0.15013E+00 2420 0.858E-01 0.593E-01
RMM: 2 -0.154554203365E+04 -0.87475E+00 -0.42754E-01 2884 0.341E-01 0.548E+00
RMM: 3 -0.154474049859E+04 0.80154E+00 -0.81638E-02 2566 0.162E-01 0.183E+00
RMM: 4 -0.154501478319E+04 -0.27428E+00 -0.49206E-02 2673 0.112E-01 0.444E+00
RMM: 5 -0.154491581621E+04 0.98967E-01 -0.48611E-02 2667 0.107E-01 0.262E+00
RMM: 6 -0.154471067701E+04 0.20514E+00 -0.17152E-02 2478 0.835E-02 0.614E-01
RMM: 7 -0.154472199689E+04 -0.11320E-01 -0.92406E-03 2612 0.495E-02 0.660E-01
RMM: 8 -0.154471612244E+04 0.58745E-02 -0.53783E-03 2552 0.378E-02 0.687E-01
RMM: 9 -0.154470828714E+04 0.78353E-02 -0.34879E-03 2543 0.345E-02 0.416E-01
RMM: 10 -0.154470702624E+04 0.12609E-02 -0.17981E-03 2493 0.272E-02 0.280E-01
RMM: 11 -0.154470651551E+04 0.51073E-03 -0.11602E-03 2480 0.216E-02 0.195E-01
RMM: 12 -0.154470575542E+04 0.76009E-03 -0.57163E-04 2470 0.156E-02 0.144E-01
RMM: 13 -0.154470540896E+04 0.34645E-03 -0.20501E-04 2407 0.995E-03 0.597E-02
RMM: 14 -0.154470536001E+04 0.48952E-04 -0.81575E-05 2312 0.563E-03 0.442E-02
RMM: 15 -0.154470533668E+04 0.23333E-04 -0.43642E-05 1833 0.390E-03 0.283E-02
RMM: 16 -0.154470533339E+04 0.32915E-05 -0.26267E-05 1545 0.299E-03
345 T= 1534. E= -.14728390E+04 F= -.15447053E+04 E0= -.15446725E+04 EK= 0.56895E+02 SP= 0.15E+02 SK= 0.41E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154418305714E+04 0.52228E+00 -0.14284E+00 2421 0.831E-01 0.577E-01
RMM: 2 -0.154430377339E+04 -0.12072E+00 -0.41022E-01 2943 0.322E-01 0.217E+00
RMM: 3 -0.154431289366E+04 -0.91203E-02 -0.57254E-02 2710 0.132E-01 0.264E+00
RMM: 4 -0.154435915182E+04 -0.46258E-01 -0.40745E-02 2659 0.997E-02 0.178E+00
RMM: 5 -0.154442515331E+04 -0.66001E-01 -0.19658E-02 2525 0.743E-02 0.298E+00
RMM: 6 -0.154423342336E+04 0.19173E+00 -0.11032E-02 2531 0.587E-02 0.844E-01
RMM: 7 -0.154422696779E+04 0.64556E-02 -0.67878E-03 2589 0.466E-02 0.364E-01
RMM: 8 -0.154425157036E+04 -0.24603E-01 -0.48962E-03 2597 0.353E-02 0.828E-01
RMM: 9 -0.154422797980E+04 0.23591E-01 -0.38251E-03 2625 0.324E-02 0.428E-01
RMM: 10 -0.154422532046E+04 0.26593E-02 -0.17623E-03 2507 0.267E-02 0.226E-01
RMM: 11 -0.154422518099E+04 0.13946E-03 -0.10326E-03 2487 0.203E-02 0.182E-01
RMM: 12 -0.154422488071E+04 0.30028E-03 -0.57421E-04 2487 0.143E-02 0.151E-01
RMM: 13 -0.154422430244E+04 0.57828E-03 -0.20428E-04 2400 0.976E-03 0.911E-02
RMM: 14 -0.154422419391E+04 0.10853E-03 -0.69738E-05 2227 0.564E-03 0.376E-02
RMM: 15 -0.154422418838E+04 0.55280E-05 -0.28966E-05 1613 0.321E-03
346 T= 1523. E= -.14728277E+04 F= -.15442242E+04 E0= -.15441891E+04 EK= 0.56518E+02 SP= 0.15E+02 SK= 0.24E-02
Information: wavefunction orthogonal band 1209 0.8868
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154419934028E+04 0.24854E-01 -0.14142E+00 2420 0.828E-01 0.618E-01
RMM: 2 -0.154435436432E+04 -0.15502E+00 -0.41259E-01 2943 0.318E-01 0.234E+00
RMM: 3 -0.154432302092E+04 0.31343E-01 -0.59440E-02 2688 0.134E-01 0.247E+00
RMM: 4 -0.154476637718E+04 -0.44336E+00 -0.51341E-02 2572 0.117E-01 0.543E+00
RMM: 5 -0.154442267149E+04 0.34371E+00 -0.39820E-02 2602 0.106E-01 0.209E+00
RMM: 6 -0.154425312435E+04 0.16955E+00 -0.16052E-02 2494 0.770E-02 0.766E-01
RMM: 7 -0.154424910591E+04 0.40184E-02 -0.68884E-03 2549 0.494E-02 0.581E-01
RMM: 8 -0.154425280345E+04 -0.36975E-02 -0.45841E-03 2557 0.352E-02 0.803E-01
RMM: 9 -0.154424320880E+04 0.95946E-02 -0.31306E-03 2537 0.339E-02 0.317E-01
RMM: 10 -0.154424373881E+04 -0.53001E-03 -0.20435E-03 2564 0.264E-02 0.305E-01
RMM: 11 -0.154424182540E+04 0.19134E-02 -0.10115E-03 2474 0.199E-02 0.203E-01
RMM: 12 -0.154424105272E+04 0.77268E-03 -0.49575E-04 2425 0.152E-02 0.122E-01
RMM: 13 -0.154424092288E+04 0.12984E-03 -0.19266E-04 2394 0.950E-03 0.712E-02
RMM: 14 -0.154424084613E+04 0.76756E-04 -0.73857E-05 2213 0.521E-03 0.366E-02
RMM: 15 -0.154424081040E+04 0.35729E-04 -0.31332E-05 1648 0.327E-03 0.234E-02
RMM: 16 -0.154424080428E+04 0.61143E-05 -0.11900E-05 1365 0.224E-03
347 T= 1526. E= -.14728177E+04 F= -.15442408E+04 E0= -.15442048E+04 EK= 0.56616E+02 SP= 0.15E+02 SK= 0.12E-02
Information: wavefunction orthogonal band 1207 0.8922
Information: wavefunction orthogonal band 1208 0.8867
Information: wavefunction orthogonal band 1210 0.8687
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154481042671E+04 -0.56962E+00 -0.13194E+00 2420 0.814E-01 0.606E-01
RMM: 2 -0.154543337411E+04 -0.62295E+00 -0.36850E-01 2886 0.311E-01 0.464E+00
RMM: 3 -0.154486253499E+04 0.57084E+00 -0.71709E-02 2569 0.150E-01 0.128E+00
RMM: 4 -0.154523117734E+04 -0.36864E+00 -0.52352E-02 2639 0.116E-01 0.494E+00
RMM: 5 -0.154508318168E+04 0.14800E+00 -0.36330E-02 2552 0.100E-01 0.386E+00
RMM: 6 -0.154485135345E+04 0.23183E+00 -0.17824E-02 2515 0.871E-02 0.563E-01
RMM: 7 -0.154487245541E+04 -0.21102E-01 -0.96466E-03 2587 0.530E-02 0.732E-01
RMM: 8 -0.154485347771E+04 0.18978E-01 -0.54097E-03 2545 0.380E-02 0.548E-01
RMM: 9 -0.154484664587E+04 0.68318E-02 -0.24404E-03 2471 0.316E-02 0.293E-01
RMM: 10 -0.154484640419E+04 0.24168E-03 -0.13751E-03 2470 0.239E-02 0.229E-01
RMM: 11 -0.154484645765E+04 -0.53461E-04 -0.10974E-03 2554 0.194E-02 0.200E-01
RMM: 12 -0.154484561588E+04 0.84177E-03 -0.51387E-04 2474 0.141E-02 0.131E-01
RMM: 13 -0.154484521377E+04 0.40211E-03 -0.18952E-04 2411 0.904E-03 0.820E-02
RMM: 14 -0.154484515658E+04 0.57189E-04 -0.75842E-05 2237 0.553E-03 0.489E-02
RMM: 15 -0.154484513367E+04 0.22906E-04 -0.34257E-05 1662 0.352E-03 0.312E-02
RMM: 16 -0.154484512957E+04 0.41080E-05 -0.13749E-05 1370 0.237E-03
348 T= 1543. E= -.14728373E+04 F= -.15448451E+04 E0= -.15448129E+04 EK= 0.57247E+02 SP= 0.15E+02 SK= 0.25E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154580711204E+04 -0.96198E+00 -0.12932E+00 2421 0.800E-01 0.599E-01
RMM: 2 -0.154599174704E+04 -0.18464E+00 -0.34328E-01 2917 0.301E-01 0.313E+00
RMM: 3 -0.154589986665E+04 0.91880E-01 -0.56198E-02 2662 0.132E-01 0.204E+00
RMM: 4 -0.154662153971E+04 -0.72167E+00 -0.57232E-02 2648 0.111E-01 0.522E+00
RMM: 5 -0.154590914805E+04 0.71239E+00 -0.36668E-02 2565 0.104E-01 0.210E+00
RMM: 6 -0.154584730379E+04 0.61844E-01 -0.13275E-02 2486 0.705E-02 0.600E-01
RMM: 7 -0.154584464780E+04 0.26560E-02 -0.71062E-03 2602 0.455E-02 0.495E-01
RMM: 8 -0.154585114730E+04 -0.64995E-02 -0.46664E-03 2560 0.371E-02 0.645E-01
RMM: 9 -0.154585224045E+04 -0.10932E-02 -0.35880E-03 2616 0.305E-02 0.441E-01
RMM: 10 -0.154584225477E+04 0.99857E-02 -0.18253E-03 2537 0.241E-02 0.229E-01
RMM: 11 -0.154584155765E+04 0.69712E-03 -0.99532E-04 2471 0.201E-02 0.179E-01
RMM: 12 -0.154584118206E+04 0.37559E-03 -0.47385E-04 2447 0.143E-02 0.135E-01
RMM: 13 -0.154584080075E+04 0.38131E-03 -0.18063E-04 2395 0.918E-03 0.675E-02
RMM: 14 -0.154584076612E+04 0.34631E-04 -0.68128E-05 2166 0.516E-03 0.363E-02
RMM: 15 -0.154584075061E+04 0.15506E-04 -0.27753E-05 1610 0.307E-03 0.279E-02
RMM: 16 -0.154584074456E+04 0.60510E-05 -0.13128E-05 1375 0.217E-03
349 T= 1569. E= -.14728614E+04 F= -.15458407E+04 E0= -.15458175E+04 EK= 0.58225E+02 SP= 0.15E+02 SK= 0.24E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154690763117E+04 -0.10669E+01 -0.13560E+00 2420 0.820E-01 0.633E-01
RMM: 2 -0.154703245728E+04 -0.12483E+00 -0.36401E-01 2928 0.306E-01 0.201E+00
RMM: 3 -0.154702610596E+04 0.63513E-02 -0.58111E-02 2647 0.133E-01 0.204E+00
RMM: 4 -0.154791459288E+04 -0.88849E+00 -0.56788E-02 2532 0.121E-01 0.784E+00
RMM: 5 -0.154695641711E+04 0.95818E+00 -0.28966E-02 2498 0.109E-01 0.959E-01
RMM: 6 -0.154696693253E+04 -0.10515E-01 -0.14681E-02 2546 0.764E-02 0.853E-01
RMM: 7 -0.154695168355E+04 0.15249E-01 -0.61654E-03 2522 0.441E-02 0.514E-01
RMM: 8 -0.154694510467E+04 0.65789E-02 -0.27796E-03 2468 0.329E-02 0.361E-01
RMM: 9 -0.154694583378E+04 -0.72911E-03 -0.19181E-03 2528 0.263E-02 0.389E-01
RMM: 10 -0.154694784844E+04 -0.20147E-02 -0.14041E-03 2566 0.197E-02 0.368E-01
RMM: 11 -0.154694397092E+04 0.38775E-02 -0.11954E-03 2638 0.191E-02 0.170E-01
RMM: 12 -0.154694362708E+04 0.34385E-03 -0.51309E-04 2476 0.141E-02 0.135E-01
RMM: 13 -0.154694313701E+04 0.49006E-03 -0.19588E-04 2406 0.928E-03 0.635E-02
RMM: 14 -0.154694308295E+04 0.54058E-04 -0.68719E-05 2184 0.545E-03 0.481E-02
RMM: 15 -0.154694305823E+04 0.24728E-04 -0.31086E-05 1649 0.342E-03 0.280E-02
RMM: 16 -0.154694305500E+04 0.32283E-05 -0.13189E-05 1367 0.228E-03
350 T= 1597. E= -.14728867E+04 F= -.15469431E+04 E0= -.15469286E+04 EK= 0.59241E+02 SP= 0.15E+02 SK= 0.38E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154785443747E+04 -0.91138E+00 -0.14564E+00 2421 0.842E-01 0.670E-01
RMM: 2 -0.154854556847E+04 -0.69113E+00 -0.44863E-01 2898 0.328E-01 0.484E+00
RMM: 3 -0.154794154151E+04 0.60403E+00 -0.87820E-02 2557 0.166E-01 0.207E+00
RMM: 4 -0.154838831082E+04 -0.44677E+00 -0.61382E-02 2627 0.124E-01 0.545E+00
RMM: 5 -0.154812293212E+04 0.26538E+00 -0.57802E-02 2646 0.120E-01 0.304E+00
RMM: 6 -0.154789951900E+04 0.22341E+00 -0.20117E-02 2485 0.907E-02 0.506E-01
RMM: 7 -0.154790164804E+04 -0.21290E-02 -0.64134E-03 2528 0.497E-02 0.553E-01
RMM: 8 -0.154791878307E+04 -0.17135E-01 -0.69510E-03 2640 0.388E-02 0.732E-01
RMM: 9 -0.154789822831E+04 0.20555E-01 -0.33454E-03 2543 0.313E-02 0.355E-01
RMM: 10 -0.154789669757E+04 0.15307E-02 -0.16008E-03 2464 0.260E-02 0.227E-01
RMM: 11 -0.154789654841E+04 0.14917E-03 -0.88196E-04 2442 0.194E-02 0.161E-01
RMM: 12 -0.154789641963E+04 0.12877E-03 -0.42242E-04 2439 0.137E-02 0.922E-02
RMM: 13 -0.154789626446E+04 0.15517E-03 -0.15940E-04 2394 0.814E-03 0.730E-02
RMM: 14 -0.154789624641E+04 0.18047E-04 -0.91260E-05 2301 0.532E-03 0.548E-02
RMM: 15 -0.154789617077E+04 0.75646E-04 -0.34422E-05 1690 0.367E-03 0.292E-02
RMM: 16 -0.154789615820E+04 0.12567E-04 -0.19634E-05 1443 0.271E-03 0.176E-02
RMM: 17 -0.154789615922E+04 -0.10202E-05 -0.99814E-06 1365 0.192E-03
351 T= 1618. E= -.14729094E+04 F= -.15478962E+04 E0= -.15478865E+04 EK= 0.60015E+02 SP= 0.15E+02 SK= 0.15E-01
Information: wavefunction orthogonal band 1209 0.8925
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154844192743E+04 -0.54577E+00 -0.14948E+00 2420 0.846E-01 0.624E-01
RMM: 2 -0.154884892457E+04 -0.40700E+00 -0.44458E-01 2921 0.330E-01 0.454E+00
RMM: 3 -0.154852894040E+04 0.31998E+00 -0.73414E-02 2597 0.154E-01 0.185E+00
RMM: 4 -0.154917789040E+04 -0.64895E+00 -0.61772E-02 2612 0.123E-01 0.553E+00
RMM: 5 -0.154853856022E+04 0.63933E+00 -0.37356E-02 2530 0.110E-01 0.191E+00
RMM: 6 -0.154849343414E+04 0.45126E-01 -0.12568E-02 2477 0.720E-02 0.582E-01
RMM: 7 -0.154849080531E+04 0.26288E-02 -0.57472E-03 2584 0.419E-02 0.515E-01
RMM: 8 -0.154849448397E+04 -0.36787E-02 -0.41443E-03 2566 0.351E-02 0.504E-01
RMM: 9 -0.154849801327E+04 -0.35293E-02 -0.35823E-03 2661 0.282E-02 0.444E-01
RMM: 10 -0.154848914888E+04 0.88644E-02 -0.23996E-03 2649 0.247E-02 0.245E-01
RMM: 11 -0.154848752781E+04 0.16211E-02 -0.12195E-03 2543 0.205E-02 0.223E-01
RMM: 12 -0.154848661990E+04 0.90791E-03 -0.51724E-04 2451 0.152E-02 0.110E-01
RMM: 13 -0.154848649915E+04 0.12075E-03 -0.18691E-04 2396 0.944E-03 0.721E-02
RMM: 14 -0.154848647751E+04 0.21642E-04 -0.71537E-05 2275 0.556E-03 0.540E-02
RMM: 15 -0.154848644631E+04 0.31195E-04 -0.30750E-05 1649 0.356E-03 0.403E-02
RMM: 16 -0.154848643366E+04 0.12652E-04 -0.14291E-05 1367 0.245E-03 0.241E-02
RMM: 17 -0.154848642498E+04 0.86760E-05 -0.70557E-06 1365 0.168E-03
352 T= 1626. E= -.14729225E+04 F= -.15484864E+04 E0= -.15484789E+04 EK= 0.60318E+02 SP= 0.15E+02 SK= 0.35E-01
Information: wavefunction orthogonal band 1210 0.9000
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154858707766E+04 -0.10064E+00 -0.15820E+00 2420 0.870E-01 0.605E-01
RMM: 2 -0.154863472253E+04 -0.47645E-01 -0.43867E-01 2951 0.334E-01 0.595E-01
RMM: 3 -0.154935683517E+04 -0.72211E+00 -0.87466E-02 2625 0.159E-01 0.555E+00
RMM: 4 -0.154867431757E+04 0.68252E+00 -0.35281E-02 2460 0.113E-01 0.175E+00
RMM: 5 -0.154867726405E+04 -0.29465E-02 -0.15377E-02 2718 0.682E-02 0.179E+00
RMM: 6 -0.154864379672E+04 0.33467E-01 -0.77453E-03 2510 0.516E-02 0.766E-01
RMM: 7 -0.154863764275E+04 0.61540E-02 -0.39782E-03 2513 0.368E-02 0.571E-01
RMM: 8 -0.154863377122E+04 0.38715E-02 -0.18697E-03 2487 0.273E-02 0.300E-01
RMM: 9 -0.154863677471E+04 -0.30035E-02 -0.16072E-03 2556 0.229E-02 0.372E-01
RMM: 10 -0.154863869836E+04 -0.19237E-02 -0.22372E-03 2782 0.219E-02 0.337E-01
RMM: 11 -0.154863476201E+04 0.39364E-02 -0.19035E-03 2766 0.213E-02 0.221E-01
RMM: 12 -0.154863310230E+04 0.16597E-02 -0.65372E-04 2507 0.154E-02 0.131E-01
RMM: 13 -0.154863275291E+04 0.34939E-03 -0.21761E-04 2406 0.997E-03 0.786E-02
RMM: 14 -0.154863268283E+04 0.70085E-04 -0.76619E-05 2209 0.561E-03 0.434E-02
RMM: 15 -0.154863266029E+04 0.22539E-04 -0.32565E-05 1683 0.356E-03 0.281E-02
RMM: 16 -0.154863265443E+04 0.58647E-05 -0.13535E-05 1369 0.244E-03
353 T= 1619. E= -.14729088E+04 F= -.15486327E+04 E0= -.15486262E+04 EK= 0.60079E+02 SP= 0.16E+02 SK= 0.65E-01
Information: wavefunction orthogonal band 1208 0.8893
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154851891477E+04 0.11375E+00 -0.16389E+00 2420 0.896E-01 0.644E-01
RMM: 2 -0.154857120699E+04 -0.52292E-01 -0.44247E-01 2934 0.339E-01 0.100E+00
RMM: 3 -0.154911484167E+04 -0.54363E+00 -0.80254E-02 2641 0.155E-01 0.638E+00
RMM: 4 -0.154858824362E+04 0.52660E+00 -0.31975E-02 2467 0.111E-01 0.930E-01
RMM: 5 -0.154863538464E+04 -0.47141E-01 -0.14966E-02 2655 0.718E-02 0.144E+00
RMM: 6 -0.154859440568E+04 0.40979E-01 -0.73193E-03 2534 0.447E-02 0.127E+00
RMM: 7 -0.154856743623E+04 0.26969E-01 -0.53974E-03 2559 0.414E-02 0.526E-01
RMM: 8 -0.154857924070E+04 -0.11804E-01 -0.46943E-03 2666 0.354E-02 0.639E-01
RMM: 9 -0.154856830302E+04 0.10938E-01 -0.29835E-03 2621 0.281E-02 0.372E-01
RMM: 10 -0.154856546599E+04 0.28370E-02 -0.13824E-03 2491 0.239E-02 0.251E-01
RMM: 11 -0.154856541451E+04 0.51479E-04 -0.92492E-04 2503 0.195E-02 0.193E-01
RMM: 12 -0.154856530073E+04 0.11378E-03 -0.49490E-04 2469 0.145E-02 0.135E-01
RMM: 13 -0.154856485875E+04 0.44198E-03 -0.17964E-04 2396 0.910E-03 0.595E-02
RMM: 14 -0.154856481644E+04 0.42308E-04 -0.63710E-05 2127 0.509E-03 0.449E-02
RMM: 15 -0.154856479125E+04 0.25196E-04 -0.27690E-05 1635 0.325E-03 0.273E-02
RMM: 16 -0.154856478397E+04 0.72735E-05 -0.11504E-05 1364 0.221E-03
354 T= 1604. E= -.14728941E+04 F= -.15485648E+04 E0= -.15485581E+04 EK= 0.59512E+02 SP= 0.16E+02 SK= 0.10E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154853247838E+04 0.32313E-01 -0.16005E+00 2421 0.876E-01 0.624E-01
RMM: 2 -0.154859877599E+04 -0.66298E-01 -0.46426E-01 2946 0.336E-01 0.107E+00
RMM: 3 -0.154893253988E+04 -0.33376E+00 -0.73108E-02 2647 0.148E-01 0.479E+00
RMM: 4 -0.154894087180E+04 -0.83319E-02 -0.44431E-02 2515 0.120E-01 0.388E+00
RMM: 5 -0.154869048696E+04 0.25038E+00 -0.24260E-02 2510 0.907E-02 0.192E+00
RMM: 6 -0.154859695430E+04 0.93533E-01 -0.15196E-02 2554 0.672E-02 0.743E-01
RMM: 7 -0.154858289618E+04 0.14058E-01 -0.53052E-03 2481 0.457E-02 0.425E-01
RMM: 8 -0.154860438573E+04 -0.21490E-01 -0.51821E-03 2640 0.352E-02 0.855E-01
RMM: 9 -0.154858299586E+04 0.21390E-01 -0.31078E-03 2575 0.299E-02 0.435E-01
RMM: 10 -0.154858205404E+04 0.94182E-03 -0.18340E-03 2581 0.242E-02 0.241E-01
RMM: 11 -0.154858129087E+04 0.76317E-03 -0.10699E-03 2493 0.208E-02 0.218E-01
RMM: 12 -0.154858082357E+04 0.46730E-03 -0.54118E-04 2450 0.157E-02 0.147E-01
RMM: 13 -0.154858063742E+04 0.18615E-03 -0.20641E-04 2403 0.102E-02 0.711E-02
RMM: 14 -0.154858058571E+04 0.51707E-04 -0.75181E-05 2235 0.535E-03 0.400E-02
RMM: 15 -0.154858057812E+04 0.75900E-05 -0.28859E-05 1611 0.325E-03
355 T= 1588. E= -.14728947E+04 F= -.15485806E+04 E0= -.15485721E+04 EK= 0.58917E+02 SP= 0.17E+02 SK= 0.14E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154868724697E+04 -0.10666E+00 -0.15222E+00 2420 0.841E-01 0.594E-01
RMM: 2 -0.154877426452E+04 -0.87018E-01 -0.46831E-01 2968 0.329E-01 0.178E+00
RMM: 3 -0.154888096063E+04 -0.10670E+00 -0.62822E-02 2719 0.137E-01 0.315E+00
RMM: 4 -0.154875341761E+04 0.12754E+00 -0.21620E-02 2558 0.883E-02 0.967E-01
RMM: 5 -0.154885858492E+04 -0.10517E+00 -0.13894E-02 2651 0.606E-02 0.223E+00
RMM: 6 -0.154873875899E+04 0.11983E+00 -0.68216E-03 2494 0.482E-02 0.507E-01
RMM: 7 -0.154874349659E+04 -0.47376E-02 -0.45401E-03 2594 0.363E-02 0.664E-01
RMM: 8 -0.154873991599E+04 0.35806E-02 -0.29177E-03 2550 0.304E-02 0.487E-01
RMM: 9 -0.154874500070E+04 -0.50847E-02 -0.28395E-03 2692 0.266E-02 0.456E-01
RMM: 10 -0.154873778472E+04 0.72160E-02 -0.20021E-03 2687 0.226E-02 0.211E-01
RMM: 11 -0.154873676069E+04 0.10240E-02 -0.10303E-03 2542 0.187E-02 0.202E-01
RMM: 12 -0.154873566386E+04 0.10968E-02 -0.45283E-04 2474 0.135E-02 0.102E-01
RMM: 13 -0.154873540481E+04 0.25905E-03 -0.12900E-04 2392 0.801E-03 0.368E-02
RMM: 14 -0.154873539660E+04 0.82073E-05 -0.39667E-05 1779 0.394E-03
356 T= 1573. E= -.14729041E+04 F= -.15487354E+04 E0= -.15487226E+04 EK= 0.58373E+02 SP= 0.17E+02 SK= 0.17E+00
Information: wavefunction orthogonal band 1207 0.8771
Information: wavefunction orthogonal band 1210 0.8929
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154888246664E+04 -0.14706E+00 -0.15673E+00 2420 0.856E-01 0.639E-01
RMM: 2 -0.154897973455E+04 -0.97268E-01 -0.45924E-01 2951 0.336E-01 0.213E+00
RMM: 3 -0.154911741862E+04 -0.13768E+00 -0.68714E-02 2675 0.144E-01 0.362E+00
RMM: 4 -0.154913262403E+04 -0.15205E-01 -0.49846E-02 2614 0.113E-01 0.235E+00
RMM: 5 -0.154911502667E+04 0.17597E-01 -0.24193E-02 2541 0.868E-02 0.283E+00
RMM: 6 -0.154894553770E+04 0.16949E+00 -0.12432E-02 2527 0.623E-02 0.107E+00
RMM: 7 -0.154893047379E+04 0.15064E-01 -0.63183E-03 2527 0.490E-02 0.359E-01
RMM: 8 -0.154894691004E+04 -0.16436E-01 -0.52212E-03 2608 0.372E-02 0.693E-01
RMM: 9 -0.154893432749E+04 0.12583E-01 -0.40822E-03 2656 0.318E-02 0.379E-01
RMM: 10 -0.154892951751E+04 0.48100E-02 -0.14684E-03 2467 0.251E-02 0.180E-01
RMM: 11 -0.154892947308E+04 0.44433E-04 -0.83388E-04 2453 0.187E-02 0.175E-01
RMM: 12 -0.154892932448E+04 0.14860E-03 -0.38183E-04 2434 0.133E-02 0.982E-02
RMM: 13 -0.154892909679E+04 0.22769E-03 -0.14870E-04 2413 0.775E-03 0.619E-02
RMM: 14 -0.154892905028E+04 0.46513E-04 -0.53442E-05 1938 0.460E-03 0.342E-02
RMM: 15 -0.154892904765E+04 0.26330E-05 -0.20936E-05 1480 0.280E-03
357 T= 1559. E= -.14728998E+04 F= -.15489290E+04 E0= -.15489108E+04 EK= 0.57818E+02 SP= 0.18E+02 SK= 0.20E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154913075124E+04 -0.20170E+00 -0.16257E+00 2421 0.863E-01 0.615E-01
RMM: 2 -0.154925676806E+04 -0.12602E+00 -0.47420E-01 2941 0.341E-01 0.189E+00
RMM: 3 -0.154930066650E+04 -0.43898E-01 -0.70731E-02 2757 0.142E-01 0.284E+00
RMM: 4 -0.154956112940E+04 -0.26046E+00 -0.50298E-02 2565 0.118E-01 0.456E+00
RMM: 5 -0.154940778036E+04 0.15335E+00 -0.39713E-02 2588 0.105E-01 0.251E+00
RMM: 6 -0.154918611307E+04 0.22167E+00 -0.15706E-02 2488 0.758E-02 0.621E-01
RMM: 7 -0.154918880606E+04 -0.26930E-02 -0.70292E-03 2573 0.485E-02 0.679E-01
RMM: 8 -0.154919070362E+04 -0.18976E-02 -0.52909E-03 2622 0.356E-02 0.699E-01
RMM: 9 -0.154918180874E+04 0.88949E-02 -0.27026E-03 2528 0.307E-02 0.339E-01
RMM: 10 -0.154918089623E+04 0.91251E-03 -0.14209E-03 2494 0.238E-02 0.219E-01
RMM: 11 -0.154918049472E+04 0.40151E-03 -0.95312E-04 2480 0.198E-02 0.193E-01
RMM: 12 -0.154918002406E+04 0.47066E-03 -0.45931E-04 2442 0.143E-02 0.127E-01
RMM: 13 -0.154917978777E+04 0.23629E-03 -0.16479E-04 2398 0.893E-03 0.460E-02
RMM: 14 -0.154917976633E+04 0.21443E-04 -0.71315E-05 2130 0.478E-03 0.422E-02
RMM: 15 -0.154917975397E+04 0.12356E-04 -0.23220E-05 1548 0.312E-03 0.229E-02
RMM: 16 -0.154917975044E+04 0.35356E-05 -0.10203E-05 1364 0.205E-03
358 T= 1544. E= -.14729063E+04 F= -.15491798E+04 E0= -.15491571E+04 EK= 0.57261E+02 SP= 0.19E+02 SK= 0.23E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154941813634E+04 -0.23838E+00 -0.15964E+00 2420 0.848E-01 0.573E-01
RMM: 2 -0.154967453004E+04 -0.25639E+00 -0.50073E-01 2967 0.343E-01 0.322E+00
RMM: 3 -0.154949310309E+04 0.18143E+00 -0.66225E-02 2688 0.143E-01 0.150E+00
RMM: 4 -0.154980846647E+04 -0.31536E+00 -0.54391E-02 2650 0.113E-01 0.372E+00
RMM: 5 -0.154965713860E+04 0.15133E+00 -0.33121E-02 2554 0.947E-02 0.220E+00
RMM: 6 -0.154947625304E+04 0.18089E+00 -0.13905E-02 2492 0.701E-02 0.718E-01
RMM: 7 -0.154948031502E+04 -0.40620E-02 -0.69048E-03 2640 0.439E-02 0.660E-01
RMM: 8 -0.154947425290E+04 0.60621E-02 -0.37542E-03 2546 0.327E-02 0.592E-01
RMM: 9 -0.154947009410E+04 0.41588E-02 -0.18259E-03 2462 0.275E-02 0.224E-01
RMM: 10 -0.154947039447E+04 -0.30038E-03 -0.11873E-03 2478 0.224E-02 0.194E-01
RMM: 11 -0.154947005618E+04 0.33829E-03 -0.72242E-04 2484 0.171E-02 0.186E-01
RMM: 12 -0.154946957345E+04 0.48274E-03 -0.34758E-04 2431 0.128E-02 0.896E-02
RMM: 13 -0.154946952367E+04 0.49771E-04 -0.13200E-04 2410 0.736E-03 0.614E-02
RMM: 14 -0.154946948449E+04 0.39182E-04 -0.56892E-05 1953 0.459E-03 0.301E-02
RMM: 15 -0.154946947886E+04 0.56352E-05 -0.21335E-05 1502 0.282E-03
359 T= 1528. E= -.14729230E+04 F= -.15494695E+04 E0= -.15494458E+04 EK= 0.56700E+02 SP= 0.20E+02 SK= 0.25E+00
Information: wavefunction orthogonal band 1207 0.8962
Information: wavefunction orthogonal band 1210 0.8966
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154964203002E+04 -0.17255E+00 -0.16257E+00 2421 0.863E-01 0.591E-01
RMM: 2 -0.154977703555E+04 -0.13501E+00 -0.48993E-01 2957 0.346E-01 0.202E+00
RMM: 3 -0.154977517042E+04 0.18651E-02 -0.68176E-02 2726 0.142E-01 0.224E+00
RMM: 4 -0.155044361132E+04 -0.66844E+00 -0.55740E-02 2560 0.120E-01 0.643E+00
RMM: 5 -0.154971346352E+04 0.73015E+00 -0.30804E-02 2505 0.109E-01 0.977E-01
RMM: 6 -0.154970423109E+04 0.92324E-02 -0.10797E-02 2563 0.660E-02 0.788E-01
RMM: 7 -0.154969520880E+04 0.90223E-02 -0.48560E-03 2533 0.407E-02 0.483E-01
RMM: 8 -0.154970357631E+04 -0.83675E-02 -0.34419E-03 2541 0.331E-02 0.530E-01
RMM: 9 -0.154969570968E+04 0.78666E-02 -0.26325E-03 2613 0.260E-02 0.345E-01
RMM: 10 -0.154969270744E+04 0.30022E-02 -0.13711E-03 2494 0.236E-02 0.202E-01
RMM: 11 -0.154969259684E+04 0.11060E-03 -0.77166E-04 2461 0.182E-02 0.175E-01
RMM: 12 -0.154969238968E+04 0.20716E-03 -0.35031E-04 2427 0.132E-02 0.113E-01
RMM: 13 -0.154969232198E+04 0.67702E-04 -0.13074E-04 2365 0.775E-03 0.767E-02
RMM: 14 -0.154969226402E+04 0.57958E-04 -0.61426E-05 2022 0.464E-03 0.387E-02
RMM: 15 -0.154969225095E+04 0.13066E-04 -0.24826E-05 1578 0.301E-03 0.256E-02
RMM: 16 -0.154969224315E+04 0.78059E-05 -0.10400E-05 1363 0.199E-03
360 T= 1511. E= -.14729256E+04 F= -.15496922E+04 E0= -.15496707E+04 EK= 0.56068E+02 SP= 0.20E+02 SK= 0.26E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154980410821E+04 -0.11186E+00 -0.17570E+00 2421 0.899E-01 0.651E-01
RMM: 2 -0.154989563313E+04 -0.91525E-01 -0.51524E-01 2957 0.358E-01 0.128E+00
RMM: 3 -0.155008727598E+04 -0.19164E+00 -0.76484E-02 2692 0.150E-01 0.338E+00
RMM: 4 -0.155067186105E+04 -0.58459E+00 -0.61921E-02 2541 0.130E-01 0.673E+00
RMM: 5 -0.154992422834E+04 0.74763E+00 -0.36468E-02 2519 0.117E-01 0.194E+00
RMM: 6 -0.154986393848E+04 0.60290E-01 -0.14404E-02 2492 0.795E-02 0.641E-01
RMM: 7 -0.154986507986E+04 -0.11414E-02 -0.73278E-03 2591 0.481E-02 0.488E-01
RMM: 8 -0.154988457015E+04 -0.19490E-01 -0.67473E-03 2642 0.386E-02 0.807E-01
RMM: 9 -0.154985792571E+04 0.26644E-01 -0.30893E-03 2513 0.324E-02 0.254E-01
RMM: 10 -0.154985861399E+04 -0.68828E-03 -0.18600E-03 2563 0.251E-02 0.238E-01
RMM: 11 -0.154985831415E+04 0.29984E-03 -0.10963E-03 2529 0.199E-02 0.184E-01
RMM: 12 -0.154985757699E+04 0.73717E-03 -0.51573E-04 2457 0.146E-02 0.101E-01
RMM: 13 -0.154985737931E+04 0.19767E-03 -0.17461E-04 2410 0.886E-03 0.788E-02
RMM: 14 -0.154985732606E+04 0.53251E-04 -0.76416E-05 2260 0.533E-03 0.440E-02
RMM: 15 -0.154985729139E+04 0.34669E-04 -0.32323E-05 1677 0.348E-03 0.228E-02
RMM: 16 -0.154985728840E+04 0.29972E-05 -0.11596E-05 1363 0.221E-03
361 T= 1493. E= -.14729221E+04 F= -.15498573E+04 E0= -.15498393E+04 EK= 0.55384E+02 SP= 0.21E+02 SK= 0.26E+00
Information: wavefunction orthogonal band 1201 0.8630
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154999089534E+04 -0.13360E+00 -0.17891E+00 2421 0.913E-01 0.669E-01
RMM: 2 -0.155010077120E+04 -0.10988E+00 -0.51851E-01 2954 0.360E-01 0.182E+00
RMM: 3 -0.155021687172E+04 -0.11610E+00 -0.74953E-02 2703 0.150E-01 0.358E+00
RMM: 4 -0.155069306260E+04 -0.47619E+00 -0.65419E-02 2569 0.133E-01 0.551E+00
RMM: 5 -0.155018996248E+04 0.50310E+00 -0.41124E-02 2538 0.112E-01 0.163E+00
RMM: 6 -0.155005722846E+04 0.13273E+00 -0.15037E-02 2515 0.716E-02 0.724E-01
RMM: 7 -0.155005325508E+04 0.39734E-02 -0.79411E-03 2597 0.489E-02 0.511E-01
RMM: 8 -0.155005894284E+04 -0.56878E-02 -0.46614E-03 2532 0.369E-02 0.824E-01
RMM: 9 -0.155004748572E+04 0.11457E-01 -0.27331E-03 2523 0.310E-02 0.313E-01
RMM: 10 -0.155004695833E+04 0.52739E-03 -0.14347E-03 2495 0.234E-02 0.213E-01
RMM: 11 -0.155004663938E+04 0.31895E-03 -0.10734E-03 2539 0.198E-02 0.238E-01
RMM: 12 -0.155004600621E+04 0.63317E-03 -0.58220E-04 2477 0.161E-02 0.111E-01
RMM: 13 -0.155004579397E+04 0.21224E-03 -0.19916E-04 2399 0.975E-03 0.628E-02
RMM: 14 -0.155004576531E+04 0.28658E-04 -0.83009E-05 2255 0.501E-03 0.427E-02
RMM: 15 -0.155004574942E+04 0.15887E-04 -0.25576E-05 1597 0.318E-03 0.227E-02
RMM: 16 -0.155004574841E+04 0.10111E-05 -0.12910E-05 1368 0.225E-03
362 T= 1475. E= -.14729278E+04 F= -.15500457E+04 E0= -.15500303E+04 EK= 0.54731E+02 SP= 0.22E+02 SK= 0.25E+00
Information: wavefunction orthogonal band 1208 0.8885
Information: wavefunction orthogonal band 1210 0.8506
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155018606635E+04 -0.14032E+00 -0.17061E+00 2420 0.912E-01 0.672E-01
RMM: 2 -0.155026246480E+04 -0.76398E-01 -0.46601E-01 2947 0.352E-01 0.127E+00
RMM: 3 -0.155057659162E+04 -0.31413E+00 -0.78920E-02 2637 0.154E-01 0.412E+00
RMM: 4 -0.155112339562E+04 -0.54680E+00 -0.66039E-02 2523 0.137E-01 0.735E+00
RMM: 5 -0.155024622838E+04 0.87717E+00 -0.34558E-02 2503 0.119E-01 0.916E-01
RMM: 6 -0.155023863699E+04 0.75914E-02 -0.11457E-02 2497 0.767E-02 0.445E-01
RMM: 7 -0.155026972173E+04 -0.31085E-01 -0.84950E-03 2622 0.433E-02 0.924E-01
RMM: 8 -0.155023693777E+04 0.32784E-01 -0.46059E-03 2533 0.372E-02 0.441E-01
RMM: 9 -0.155024033425E+04 -0.33965E-02 -0.27489E-03 2595 0.281E-02 0.419E-01
RMM: 10 -0.155023637010E+04 0.39642E-02 -0.12543E-03 2500 0.200E-02 0.328E-01
RMM: 11 -0.155023567840E+04 0.69170E-03 -0.10883E-03 2569 0.201E-02 0.252E-01
RMM: 12 -0.155023507718E+04 0.60122E-03 -0.59624E-04 2494 0.158E-02 0.121E-01
RMM: 13 -0.155023490747E+04 0.16971E-03 -0.23587E-04 2404 0.105E-02 0.899E-02
RMM: 14 -0.155023478071E+04 0.12676E-03 -0.94928E-05 2310 0.617E-03 0.557E-02
RMM: 15 -0.155023475493E+04 0.25784E-04 -0.35897E-05 1725 0.388E-03 0.333E-02
RMM: 16 -0.155023474564E+04 0.92879E-05 -0.16526E-05 1401 0.251E-03
363 T= 1458. E= -.14729373E+04 F= -.15502347E+04 E0= -.15502186E+04 EK= 0.54106E+02 SP= 0.23E+02 SK= 0.23E+00
Information: wavefunction orthogonal band 1205 0.8904
Information: wavefunction orthogonal band 1206 0.8999
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155029399885E+04 -0.59244E-01 -0.16719E+00 2421 0.919E-01 0.669E-01
RMM: 2 -0.155038105083E+04 -0.87052E-01 -0.41570E-01 2907 0.349E-01 0.149E+00
RMM: 3 -0.155057843422E+04 -0.19738E+00 -0.75562E-02 2651 0.150E-01 0.376E+00
RMM: 4 -0.155104687935E+04 -0.46845E+00 -0.59213E-02 2508 0.133E-01 0.649E+00
RMM: 5 -0.155045720677E+04 0.58967E+00 -0.37203E-02 2524 0.113E-01 0.192E+00
RMM: 6 -0.155035342492E+04 0.10378E+00 -0.15803E-02 2483 0.800E-02 0.713E-01
RMM: 7 -0.155034322820E+04 0.10197E-01 -0.66659E-03 2505 0.489E-02 0.641E-01
RMM: 8 -0.155035513679E+04 -0.11909E-01 -0.60431E-03 2617 0.386E-02 0.809E-01
RMM: 9 -0.155034000915E+04 0.15128E-01 -0.35528E-03 2564 0.321E-02 0.415E-01
RMM: 10 -0.155033727164E+04 0.27375E-02 -0.16206E-03 2504 0.252E-02 0.228E-01
RMM: 11 -0.155033784014E+04 -0.56850E-03 -0.11971E-03 2525 0.209E-02 0.233E-01
RMM: 12 -0.155033668377E+04 0.11564E-02 -0.74786E-04 2507 0.172E-02 0.127E-01
RMM: 13 -0.155033642689E+04 0.25687E-03 -0.25922E-04 2411 0.112E-02 0.867E-02
RMM: 14 -0.155033634686E+04 0.80035E-04 -0.10085E-04 2389 0.617E-03 0.515E-02
RMM: 15 -0.155033633317E+04 0.13691E-04 -0.38515E-05 1740 0.386E-03 0.340E-02
RMM: 16 -0.155033632644E+04 0.67297E-05 -0.18610E-05 1428 0.273E-03
364 T= 1441. E= -.14729352E+04 F= -.15503363E+04 E0= -.15503172E+04 EK= 0.53452E+02 SP= 0.24E+02 SK= 0.21E+00
Information: wavefunction orthogonal band 1208 0.8991
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155031982602E+04 0.16507E-01 -0.16350E+00 2420 0.917E-01 0.694E-01
RMM: 2 -0.155062028427E+04 -0.30046E+00 -0.39430E-01 2860 0.351E-01 0.334E+00
RMM: 3 -0.155043062762E+04 0.18966E+00 -0.73696E-02 2660 0.151E-01 0.254E+00
RMM: 4 -0.155093922124E+04 -0.50859E+00 -0.58992E-02 2576 0.126E-01 0.536E+00
RMM: 5 -0.155067307387E+04 0.26615E+00 -0.64175E-02 2709 0.121E-01 0.272E+00
RMM: 6 -0.155036622068E+04 0.30685E+00 -0.25081E-02 2503 0.936E-02 0.684E-01
RMM: 7 -0.155037343333E+04 -0.72126E-02 -0.96252E-03 2566 0.548E-02 0.827E-01
RMM: 8 -0.155036777667E+04 0.56567E-02 -0.70268E-03 2646 0.399E-02 0.630E-01
RMM: 9 -0.155036096595E+04 0.68107E-02 -0.29809E-03 2469 0.337E-02 0.396E-01
RMM: 10 -0.155035928604E+04 0.16799E-02 -0.15099E-03 2456 0.258E-02 0.251E-01
RMM: 11 -0.155035936857E+04 -0.82535E-04 -0.11069E-03 2489 0.210E-02 0.202E-01
RMM: 12 -0.155035862114E+04 0.74743E-03 -0.51994E-04 2451 0.154E-02 0.133E-01
RMM: 13 -0.155035842294E+04 0.19820E-03 -0.20277E-04 2401 0.962E-03 0.806E-02
RMM: 14 -0.155035834859E+04 0.74348E-04 -0.91251E-05 2349 0.602E-03 0.434E-02
RMM: 15 -0.155035832573E+04 0.22860E-04 -0.36511E-05 1722 0.376E-03 0.313E-02
RMM: 16 -0.155035831784E+04 0.78906E-05 -0.17842E-05 1429 0.262E-03
365 T= 1423. E= -.14729233E+04 F= -.15503583E+04 E0= -.15503370E+04 EK= 0.52789E+02 SP= 0.24E+02 SK= 0.18E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155039487214E+04 -0.36546E-01 -0.16414E+00 2421 0.916E-01 0.656E-01
RMM: 2 -0.155069428597E+04 -0.29941E+00 -0.38654E-01 2852 0.356E-01 0.328E+00
RMM: 3 -0.155048959545E+04 0.20469E+00 -0.72590E-02 2641 0.151E-01 0.219E+00
RMM: 4 -0.155103051033E+04 -0.54091E+00 -0.57329E-02 2581 0.124E-01 0.576E+00
RMM: 5 -0.155072847322E+04 0.30204E+00 -0.60525E-02 2700 0.118E-01 0.249E+00
RMM: 6 -0.155044286311E+04 0.28561E+00 -0.22877E-02 2497 0.906E-02 0.628E-01
RMM: 7 -0.155044804278E+04 -0.51797E-02 -0.10189E-02 2614 0.525E-02 0.820E-01
RMM: 8 -0.155044270935E+04 0.53334E-02 -0.61274E-03 2601 0.386E-02 0.580E-01
RMM: 9 -0.155043520858E+04 0.75008E-02 -0.28003E-03 2481 0.327E-02 0.316E-01
RMM: 10 -0.155043467064E+04 0.53794E-03 -0.15159E-03 2462 0.251E-02 0.239E-01
RMM: 11 -0.155043518445E+04 -0.51381E-03 -0.11363E-03 2520 0.201E-02 0.221E-01
RMM: 12 -0.155043389410E+04 0.12903E-02 -0.58563E-04 2480 0.155E-02 0.113E-01
RMM: 13 -0.155043371962E+04 0.17448E-03 -0.20649E-04 2400 0.978E-03 0.692E-02
RMM: 14 -0.155043369445E+04 0.25167E-04 -0.87551E-05 2332 0.569E-03 0.479E-02
RMM: 15 -0.155043363537E+04 0.59085E-04 -0.35664E-05 1733 0.373E-03 0.326E-02
RMM: 16 -0.155043362904E+04 0.63238E-05 -0.17736E-05 1420 0.263E-03
366 T= 1409. E= -.14729052E+04 F= -.15504336E+04 E0= -.15504117E+04 EK= 0.52260E+02 SP= 0.25E+02 SK= 0.14E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155080711816E+04 -0.37348E+00 -0.17775E+00 2422 0.955E-01 0.636E-01
RMM: 2 -0.155104483144E+04 -0.23771E+00 -0.41216E-01 2863 0.368E-01 0.311E+00
RMM: 3 -0.155093110548E+04 0.11373E+00 -0.76822E-02 2646 0.154E-01 0.195E+00
RMM: 4 -0.155166492766E+04 -0.73382E+00 -0.62770E-02 2588 0.123E-01 0.660E+00
RMM: 5 -0.155100484094E+04 0.66009E+00 -0.41351E-02 2553 0.117E-01 0.176E+00
RMM: 6 -0.155085640769E+04 0.14843E+00 -0.17229E-02 2475 0.817E-02 0.646E-01
RMM: 7 -0.155086006235E+04 -0.36547E-02 -0.10481E-02 2648 0.509E-02 0.680E-01
RMM: 8 -0.155085780822E+04 0.22541E-02 -0.47999E-03 2515 0.377E-02 0.680E-01
RMM: 9 -0.155085174488E+04 0.60633E-02 -0.33115E-03 2541 0.344E-02 0.379E-01
RMM: 10 -0.155084951024E+04 0.22346E-02 -0.17678E-03 2484 0.266E-02 0.231E-01
RMM: 11 -0.155084978066E+04 -0.27043E-03 -0.11812E-03 2504 0.216E-02 0.217E-01
RMM: 12 -0.155084884574E+04 0.93492E-03 -0.55864E-04 2439 0.159E-02 0.122E-01
RMM: 13 -0.155084871434E+04 0.13141E-03 -0.19819E-04 2395 0.972E-03 0.748E-02
RMM: 14 -0.155084868021E+04 0.34128E-04 -0.88371E-05 2320 0.561E-03 0.529E-02
RMM: 15 -0.155084864310E+04 0.37111E-04 -0.34356E-05 1714 0.373E-03 0.359E-02
RMM: 16 -0.155084863387E+04 0.92303E-05 -0.17114E-05 1403 0.261E-03
367 T= 1406. E= -.14728787E+04 F= -.15508486E+04 E0= -.15508274E+04 EK= 0.52161E+02 SP= 0.26E+02 SK= 0.10E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155194412373E+04 -0.10955E+01 -0.17804E+00 2422 0.955E-01 0.666E-01
RMM: 2 -0.155218561288E+04 -0.24149E+00 -0.42647E-01 2877 0.360E-01 0.344E+00
RMM: 3 -0.155204176524E+04 0.14385E+00 -0.75692E-02 2716 0.151E-01 0.199E+00
RMM: 4 -0.155281351536E+04 -0.77175E+00 -0.65112E-02 2556 0.133E-01 0.632E+00
RMM: 5 -0.155199974960E+04 0.81377E+00 -0.35218E-02 2505 0.111E-01 0.902E-01
RMM: 6 -0.155199892944E+04 0.82016E-03 -0.10869E-02 2532 0.695E-02 0.784E-01
RMM: 7 -0.155199980195E+04 -0.87251E-03 -0.75571E-03 2607 0.438E-02 0.738E-01
RMM: 8 -0.155200032729E+04 -0.52534E-03 -0.55925E-03 2583 0.405E-02 0.651E-01
RMM: 9 -0.155199867105E+04 0.16562E-02 -0.41747E-03 2632 0.322E-02 0.479E-01
RMM: 10 -0.155198951870E+04 0.91524E-02 -0.24709E-03 2574 0.284E-02 0.272E-01
RMM: 11 -0.155198804165E+04 0.14770E-02 -0.11681E-03 2477 0.218E-02 0.187E-01
RMM: 12 -0.155198741279E+04 0.62886E-03 -0.48733E-04 2419 0.146E-02 0.110E-01
RMM: 13 -0.155198716977E+04 0.24302E-03 -0.17628E-04 2362 0.908E-03 0.619E-02
RMM: 14 -0.155198712871E+04 0.41060E-04 -0.62790E-05 2147 0.511E-03 0.409E-02
RMM: 15 -0.155198709529E+04 0.33421E-04 -0.24460E-05 1562 0.318E-03 0.280E-02
RMM: 16 -0.155198709067E+04 0.46231E-05 -0.10787E-05 1364 0.213E-03
368 T= 1424. E= -.14728830E+04 F= -.15519871E+04 E0= -.15519686E+04 EK= 0.52833E+02 SP= 0.26E+02 SK= 0.75E-01
Information: wavefunction orthogonal band 1210 0.8541
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155371833741E+04 -0.17312E+01 -0.14552E+00 2420 0.832E-01 0.659E-01
RMM: 2 -0.155394782942E+04 -0.22949E+00 -0.41040E-01 2928 0.326E-01 0.307E+00
RMM: 3 -0.155383253998E+04 0.11529E+00 -0.66028E-02 2627 0.144E-01 0.246E+00
RMM: 4 -0.155450470665E+04 -0.67217E+00 -0.64564E-02 2597 0.127E-01 0.571E+00
RMM: 5 -0.155396701916E+04 0.53769E+00 -0.55969E-02 2643 0.120E-01 0.215E+00
RMM: 6 -0.155376508998E+04 0.20193E+00 -0.17735E-02 2477 0.807E-02 0.558E-01
RMM: 7 -0.155377254699E+04 -0.74570E-02 -0.92558E-03 2597 0.512E-02 0.718E-01
RMM: 8 -0.155376915281E+04 0.33942E-02 -0.49768E-03 2573 0.362E-02 0.605E-01
RMM: 9 -0.155376196047E+04 0.71923E-02 -0.25451E-03 2504 0.296E-02 0.320E-01
RMM: 10 -0.155376138103E+04 0.57944E-03 -0.13864E-03 2505 0.226E-02 0.247E-01
RMM: 11 -0.155376073186E+04 0.64916E-03 -0.81822E-04 2473 0.180E-02 0.179E-01
RMM: 12 -0.155376065760E+04 0.74268E-04 -0.49725E-04 2497 0.139E-02 0.123E-01
RMM: 13 -0.155376018255E+04 0.47504E-03 -0.22797E-04 2490 0.909E-03 0.105E-01
RMM: 14 -0.155375998527E+04 0.19728E-03 -0.83407E-05 2232 0.599E-03 0.382E-02
RMM: 15 -0.155375997330E+04 0.11970E-04 -0.37149E-05 1695 0.365E-03 0.320E-02
RMM: 16 -0.155375996593E+04 0.73671E-05 -0.19262E-05 1447 0.252E-03
369 T= 1460. E= -.14729393E+04 F= -.15537600E+04 E0= -.15537473E+04 EK= 0.54146E+02 SP= 0.27E+02 SK= 0.59E-01
Information: wavefunction orthogonal band 1206 0.8666
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155540725725E+04 -0.16473E+01 -0.14156E+00 2420 0.829E-01 0.686E-01
RMM: 2 -0.155569867054E+04 -0.29141E+00 -0.41102E-01 2932 0.322E-01 0.335E+00
RMM: 3 -0.155551754730E+04 0.18112E+00 -0.65814E-02 2601 0.144E-01 0.244E+00
RMM: 4 -0.155611666469E+04 -0.59912E+00 -0.65191E-02 2623 0.126E-01 0.544E+00
RMM: 5 -0.155569315467E+04 0.42351E+00 -0.65432E-02 2705 0.124E-01 0.255E+00
RMM: 6 -0.155545554894E+04 0.23761E+00 -0.23632E-02 2496 0.904E-02 0.752E-01
RMM: 7 -0.155545198195E+04 0.35670E-02 -0.93768E-03 2566 0.548E-02 0.471E-01
RMM: 8 -0.155546258752E+04 -0.10606E-01 -0.64139E-03 2631 0.392E-02 0.727E-01
RMM: 9 -0.155545051923E+04 0.12068E-01 -0.30882E-03 2524 0.297E-02 0.378E-01
RMM: 10 -0.155544895863E+04 0.15606E-02 -0.15618E-03 2478 0.244E-02 0.255E-01
RMM: 11 -0.155544786703E+04 0.10916E-02 -0.93019E-04 2491 0.188E-02 0.188E-01
RMM: 12 -0.155544769082E+04 0.17621E-03 -0.49022E-04 2468 0.144E-02 0.126E-01
RMM: 13 -0.155544733534E+04 0.35548E-03 -0.22890E-04 2454 0.965E-03 0.942E-02
RMM: 14 -0.155544720902E+04 0.12631E-03 -0.88056E-05 2263 0.622E-03 0.391E-02
RMM: 15 -0.155544718657E+04 0.22455E-04 -0.44217E-05 1826 0.379E-03 0.351E-02
RMM: 16 -0.155544717102E+04 0.15546E-04 -0.22429E-05 1480 0.271E-03 0.227E-02
RMM: 17 -0.155544716839E+04 0.26340E-05 -0.13187E-05 1365 0.205E-03
370 T= 1494. E= -.14729836E+04 F= -.15554472E+04 E0= -.15554421E+04 EK= 0.55411E+02 SP= 0.27E+02 SK= 0.53E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155641780367E+04 -0.97063E+00 -0.15589E+00 2420 0.892E-01 0.774E-01
RMM: 2 -0.155658973074E+04 -0.17193E+00 -0.41489E-01 2910 0.333E-01 0.229E+00
RMM: 3 -0.155662840636E+04 -0.38676E-01 -0.79801E-02 2608 0.155E-01 0.282E+00
RMM: 4 -0.155676342008E+04 -0.13501E+00 -0.61700E-02 2556 0.133E-01 0.505E+00
RMM: 5 -0.155682365606E+04 -0.60236E-01 -0.42068E-02 2582 0.110E-01 0.370E+00
RMM: 6 -0.155647964060E+04 0.34402E+00 -0.21905E-02 2526 0.874E-02 0.105E+00
RMM: 7 -0.155646493154E+04 0.14709E-01 -0.87042E-03 2487 0.605E-02 0.569E-01
RMM: 8 -0.155647718511E+04 -0.12254E-01 -0.66725E-03 2618 0.406E-02 0.860E-01
RMM: 9 -0.155646098698E+04 0.16198E-01 -0.41164E-03 2557 0.355E-02 0.393E-01
RMM: 10 -0.155646027490E+04 0.71208E-03 -0.20068E-03 2494 0.271E-02 0.258E-01
RMM: 11 -0.155645998586E+04 0.28904E-03 -0.11407E-03 2476 0.211E-02 0.254E-01
RMM: 12 -0.155645895492E+04 0.10309E-02 -0.57655E-04 2444 0.162E-02 0.138E-01
RMM: 13 -0.155645878325E+04 0.17167E-03 -0.25767E-04 2408 0.109E-02 0.762E-02
RMM: 14 -0.155645872192E+04 0.61333E-04 -0.11049E-04 2368 0.681E-03 0.442E-02
RMM: 15 -0.155645871407E+04 0.78438E-05 -0.49481E-05 1875 0.410E-03
371 T= 1510. E= -.14729991E+04 F= -.15564587E+04 E0= -.15564611E+04 EK= 0.56029E+02 SP= 0.27E+02 SK= 0.53E-01
Information: wavefunction orthogonal band 1209 0.8410
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155663310468E+04 -0.17438E+00 -0.15026E+00 2420 0.873E-01 0.691E-01
RMM: 2 -0.155676471214E+04 -0.13161E+00 -0.39083E-01 2921 0.331E-01 0.163E+00
RMM: 3 -0.155685502646E+04 -0.90314E-01 -0.71613E-02 2666 0.144E-01 0.284E+00
RMM: 4 -0.155737639907E+04 -0.52137E+00 -0.67407E-02 2563 0.132E-01 0.671E+00
RMM: 5 -0.155686060972E+04 0.51579E+00 -0.45066E-02 2562 0.118E-01 0.300E+00
RMM: 6 -0.155668256231E+04 0.17805E+00 -0.19241E-02 2499 0.911E-02 0.744E-01
RMM: 7 -0.155668051562E+04 0.20467E-02 -0.87504E-03 2563 0.532E-02 0.536E-01
RMM: 8 -0.155669334469E+04 -0.12829E-01 -0.67779E-03 2584 0.399E-02 0.790E-01
RMM: 9 -0.155667348385E+04 0.19861E-01 -0.36818E-03 2543 0.337E-02 0.258E-01
RMM: 10 -0.155667375943E+04 -0.27558E-03 -0.19342E-03 2537 0.254E-02 0.276E-01
RMM: 11 -0.155667430715E+04 -0.54773E-03 -0.12899E-03 2546 0.211E-02 0.245E-01
RMM: 12 -0.155667283525E+04 0.14719E-02 -0.57672E-04 2446 0.160E-02 0.139E-01
RMM: 13 -0.155667264477E+04 0.19048E-03 -0.27906E-04 2441 0.108E-02 0.774E-02
RMM: 14 -0.155667264425E+04 0.52038E-06 -0.15603E-04 2510 0.712E-03 0.590E-02
RMM: 15 -0.155667254421E+04 0.10004E-03 -0.69335E-05 2127 0.477E-03 0.477E-02
RMM: 16 -0.155667250257E+04 0.41642E-04 -0.29745E-05 1665 0.328E-03 0.238E-02
RMM: 17 -0.155667249800E+04 0.45627E-05 -0.14304E-05 1364 0.230E-03
372 T= 1506. E= -.14729851E+04 F= -.15566725E+04 E0= -.15566830E+04 EK= 0.55868E+02 SP= 0.28E+02 SK= 0.55E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155627894947E+04 0.39355E+00 -0.15866E+00 2421 0.867E-01 0.639E-01
RMM: 2 -0.155645339672E+04 -0.17445E+00 -0.45097E-01 2947 0.345E-01 0.204E+00
RMM: 3 -0.155639848015E+04 0.54917E-01 -0.70456E-02 2664 0.146E-01 0.186E+00
RMM: 4 -0.155696103803E+04 -0.56256E+00 -0.60128E-02 2577 0.125E-01 0.640E+00
RMM: 5 -0.155646445708E+04 0.49658E+00 -0.35318E-02 2545 0.107E-01 0.261E+00
RMM: 6 -0.155632977349E+04 0.13468E+00 -0.14858E-02 2491 0.820E-02 0.515E-01
RMM: 7 -0.155633982790E+04 -0.10054E-01 -0.91644E-03 2630 0.489E-02 0.701E-01
RMM: 8 -0.155633719116E+04 0.26367E-02 -0.59884E-03 2582 0.387E-02 0.617E-01
RMM: 9 -0.155632622493E+04 0.10966E-01 -0.24818E-03 2469 0.299E-02 0.269E-01
RMM: 10 -0.155632598523E+04 0.23971E-03 -0.15849E-03 2525 0.235E-02 0.243E-01
RMM: 11 -0.155632649583E+04 -0.51060E-03 -0.10890E-03 2551 0.194E-02 0.229E-01
RMM: 12 -0.155632518694E+04 0.13089E-02 -0.46979E-04 2438 0.144E-02 0.104E-01
RMM: 13 -0.155632507890E+04 0.10804E-03 -0.19499E-04 2416 0.915E-03 0.751E-02
RMM: 14 -0.155632505429E+04 0.24608E-04 -0.11519E-04 2447 0.608E-03 0.506E-02
RMM: 15 -0.155632498857E+04 0.65717E-04 -0.48160E-05 1915 0.413E-03 0.337E-02
RMM: 16 -0.155632496959E+04 0.18981E-04 -0.25806E-05 1559 0.290E-03 0.196E-02
RMM: 17 -0.155632496959E+04 -0.14697E-08 -0.11096E-05 1363 0.197E-03
373 T= 1487. E= -.14729591E+04 F= -.15563250E+04 E0= -.15563441E+04 EK= 0.55155E+02 SP= 0.28E+02 SK= 0.54E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155576667834E+04 0.55829E+00 -0.16931E+00 2421 0.893E-01 0.617E-01
RMM: 2 -0.155601810321E+04 -0.25142E+00 -0.49254E-01 2940 0.357E-01 0.279E+00
RMM: 3 -0.155584510835E+04 0.17299E+00 -0.75057E-02 2643 0.152E-01 0.141E+00
RMM: 4 -0.155649658953E+04 -0.65148E+00 -0.59143E-02 2623 0.122E-01 0.633E+00
RMM: 5 -0.155594232390E+04 0.55427E+00 -0.39541E-02 2561 0.111E-01 0.238E+00
RMM: 6 -0.155582125923E+04 0.12106E+00 -0.14320E-02 2479 0.808E-02 0.513E-01
RMM: 7 -0.155583872298E+04 -0.17464E-01 -0.10314E-02 2626 0.496E-02 0.723E-01
RMM: 8 -0.155582704284E+04 0.11680E-01 -0.73312E-03 2641 0.411E-02 0.637E-01
RMM: 9 -0.155581723285E+04 0.98100E-02 -0.28059E-03 2491 0.322E-02 0.324E-01
RMM: 10 -0.155581683162E+04 0.40123E-03 -0.15033E-03 2465 0.246E-02 0.223E-01
RMM: 11 -0.155581650817E+04 0.32345E-03 -0.92472E-04 2534 0.182E-02 0.187E-01
RMM: 12 -0.155581591418E+04 0.59399E-03 -0.41545E-04 2449 0.131E-02 0.974E-02
RMM: 13 -0.155581571983E+04 0.19436E-03 -0.16474E-04 2387 0.848E-03 0.635E-02
RMM: 14 -0.155581565767E+04 0.62155E-04 -0.83375E-05 2264 0.508E-03 0.371E-02
RMM: 15 -0.155581564710E+04 0.10572E-04 -0.32402E-05 1705 0.341E-03 0.276E-02
RMM: 16 -0.155581563466E+04 0.12443E-04 -0.14315E-05 1372 0.228E-03 0.174E-02
RMM: 17 -0.155581563223E+04 0.24242E-05 -0.80814E-06 1363 0.168E-03
374 T= 1464. E= -.14729275E+04 F= -.15558156E+04 E0= -.15558403E+04 EK= 0.54303E+02 SP= 0.29E+02 SK= 0.48E-01
Information: wavefunction orthogonal band 1207 0.8976
Information: wavefunction orthogonal band 1208 0.8562
Information: wavefunction orthogonal band 1209 0.8719
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155554673408E+04 0.26890E+00 -0.15472E+00 2420 0.875E-01 0.561E-01
RMM: 2 -0.155572243167E+04 -0.17570E+00 -0.41542E-01 2928 0.336E-01 0.282E+00
RMM: 3 -0.155562690478E+04 0.95527E-01 -0.63442E-02 2745 0.138E-01 0.186E+00
RMM: 4 -0.155585594225E+04 -0.22904E+00 -0.41113E-02 2549 0.108E-01 0.355E+00
RMM: 5 -0.155572932403E+04 0.12662E+00 -0.32850E-02 2611 0.909E-02 0.170E+00
RMM: 6 -0.155559367948E+04 0.13564E+00 -0.10002E-02 2468 0.609E-02 0.524E-01
RMM: 7 -0.155559948387E+04 -0.58044E-02 -0.78011E-03 2673 0.427E-02 0.608E-01
RMM: 8 -0.155559477973E+04 0.47041E-02 -0.44265E-03 2572 0.350E-02 0.534E-01
RMM: 9 -0.155559065119E+04 0.41285E-02 -0.28090E-03 2554 0.318E-02 0.369E-01
RMM: 10 -0.155558896422E+04 0.16870E-02 -0.15213E-03 2498 0.254E-02 0.215E-01
RMM: 11 -0.155558845096E+04 0.51326E-03 -0.86066E-04 2465 0.191E-02 0.168E-01
RMM: 12 -0.155558804394E+04 0.40702E-03 -0.36326E-04 2422 0.130E-02 0.870E-02
RMM: 13 -0.155558789948E+04 0.14446E-03 -0.10697E-04 2339 0.712E-03 0.414E-02
RMM: 14 -0.155558787943E+04 0.20045E-04 -0.41713E-05 1759 0.371E-03 0.279E-02
RMM: 15 -0.155558787369E+04 0.57459E-05 -0.15866E-05 1403 0.242E-03
375 T= 1449. E= -.14729162E+04 F= -.15555879E+04 E0= -.15556133E+04 EK= 0.53750E+02 SP= 0.29E+02 SK= 0.38E-01
Information: wavefunction orthogonal band 1210 0.8815
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155577566629E+04 -0.18779E+00 -0.13996E+00 2420 0.831E-01 0.583E-01
RMM: 2 -0.155586101621E+04 -0.85350E-01 -0.36500E-01 2923 0.317E-01 0.103E+00
RMM: 3 -0.155603185425E+04 -0.17084E+00 -0.69221E-02 2736 0.138E-01 0.319E+00
RMM: 4 -0.155603038953E+04 0.14647E-02 -0.36192E-02 2533 0.104E-01 0.402E+00
RMM: 5 -0.155609924867E+04 -0.68859E-01 -0.42283E-02 2666 0.102E-01 0.346E+00
RMM: 6 -0.155582249617E+04 0.27675E+00 -0.19532E-02 2525 0.854E-02 0.667E-01
RMM: 7 -0.155582082380E+04 0.16724E-02 -0.10765E-02 2626 0.531E-02 0.486E-01
RMM: 8 -0.155582476178E+04 -0.39380E-02 -0.56370E-03 2586 0.376E-02 0.696E-01
RMM: 9 -0.155581485045E+04 0.99113E-02 -0.24457E-03 2479 0.309E-02 0.382E-01
RMM: 10 -0.155581406572E+04 0.78472E-03 -0.16754E-03 2560 0.236E-02 0.215E-01
RMM: 11 -0.155581362757E+04 0.43815E-03 -0.10683E-03 2532 0.193E-02 0.195E-01
RMM: 12 -0.155581241130E+04 0.12163E-02 -0.50638E-04 2461 0.148E-02 0.849E-02
RMM: 13 -0.155581223075E+04 0.18055E-03 -0.16637E-04 2414 0.868E-03 0.499E-02
RMM: 14 -0.155581222568E+04 0.50687E-05 -0.78840E-05 2252 0.507E-03
376 T= 1447. E= -.14729214E+04 F= -.15558122E+04 E0= -.15558369E+04 EK= 0.53679E+02 SP= 0.29E+02 SK= 0.28E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155628920879E+04 -0.47698E+00 -0.13747E+00 2420 0.829E-01 0.650E-01
RMM: 2 -0.155647598697E+04 -0.18678E+00 -0.34298E-01 2893 0.313E-01 0.286E+00
RMM: 3 -0.155638371172E+04 0.92275E-01 -0.59344E-02 2702 0.134E-01 0.233E+00
RMM: 4 -0.155649910269E+04 -0.11539E+00 -0.53154E-02 2602 0.117E-01 0.250E+00
RMM: 5 -0.155656209702E+04 -0.62994E-01 -0.36953E-02 2564 0.102E-01 0.302E+00
RMM: 6 -0.155634126695E+04 0.22083E+00 -0.15230E-02 2485 0.706E-02 0.799E-01
RMM: 7 -0.155632925655E+04 0.12010E-01 -0.72537E-03 2581 0.476E-02 0.516E-01
RMM: 8 -0.155632804985E+04 0.12067E-02 -0.39712E-03 2553 0.335E-02 0.541E-01
RMM: 9 -0.155632391018E+04 0.41397E-02 -0.25069E-03 2515 0.307E-02 0.352E-01
RMM: 10 -0.155632254242E+04 0.13678E-02 -0.11558E-03 2446 0.233E-02 0.153E-01
RMM: 11 -0.155632269242E+04 -0.15001E-03 -0.74894E-04 2471 0.175E-02 0.179E-01
RMM: 12 -0.155632222249E+04 0.46993E-03 -0.36328E-04 2441 0.127E-02 0.853E-02
RMM: 13 -0.155632213679E+04 0.85706E-04 -0.12321E-04 2375 0.720E-03 0.482E-02
RMM: 14 -0.155632206597E+04 0.70813E-04 -0.54923E-05 1906 0.396E-03 0.285E-02
RMM: 15 -0.155632205958E+04 0.63915E-05 -0.18047E-05 1433 0.268E-03
377 T= 1453. E= -.14729507E+04 F= -.15563221E+04 E0= -.15563464E+04 EK= 0.53916E+02 SP= 0.29E+02 SK= 0.19E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155667095903E+04 -0.34889E+00 -0.13865E+00 2420 0.818E-01 0.678E-01
RMM: 2 -0.155675142467E+04 -0.80466E-01 -0.36624E-01 2920 0.315E-01 0.169E+00
RMM: 3 -0.155695752375E+04 -0.20610E+00 -0.66665E-02 2652 0.141E-01 0.424E+00
RMM: 4 -0.155725836938E+04 -0.30085E+00 -0.64191E-02 2543 0.136E-01 0.533E+00
RMM: 5 -0.155682034907E+04 0.43802E+00 -0.41695E-02 2543 0.114E-01 0.162E+00
RMM: 6 -0.155672144682E+04 0.98902E-01 -0.13919E-02 2496 0.717E-02 0.774E-01
RMM: 7 -0.155670950262E+04 0.11944E-01 -0.54753E-03 2477 0.467E-02 0.384E-01
RMM: 8 -0.155671169916E+04 -0.21965E-02 -0.30167E-03 2562 0.318E-02 0.337E-01
RMM: 9 -0.155671407961E+04 -0.23804E-02 -0.26898E-03 2640 0.251E-02 0.433E-01
RMM: 10 -0.155670934195E+04 0.47377E-02 -0.15096E-03 2550 0.219E-02 0.273E-01
RMM: 11 -0.155670958778E+04 -0.24583E-03 -0.10956E-03 2609 0.192E-02 0.214E-01
RMM: 12 -0.155670828838E+04 0.12994E-02 -0.44947E-04 2450 0.142E-02 0.104E-01
RMM: 13 -0.155670813566E+04 0.15271E-03 -0.13581E-04 2344 0.810E-03 0.448E-02
RMM: 14 -0.155670810696E+04 0.28701E-04 -0.60910E-05 2028 0.430E-03 0.326E-02
RMM: 15 -0.155670809925E+04 0.77154E-05 -0.22547E-05 1510 0.283E-03
378 T= 1457. E= -.14729806E+04 F= -.15567081E+04 E0= -.15567321E+04 EK= 0.54069E+02 SP= 0.30E+02 SK= 0.13E-01
Information: wavefunction orthogonal band 1206 0.8920
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155655249570E+04 0.15561E+00 -0.15039E+00 2420 0.841E-01 0.647E-01
RMM: 2 -0.155666156955E+04 -0.10907E+00 -0.41305E-01 2939 0.330E-01 0.172E+00
RMM: 3 -0.155673782570E+04 -0.76256E-01 -0.65608E-02 2652 0.142E-01 0.291E+00
RMM: 4 -0.155734463123E+04 -0.60681E+00 -0.63659E-02 2560 0.128E-01 0.651E+00
RMM: 5 -0.155663999774E+04 0.70463E+00 -0.40006E-02 2524 0.119E-01 0.129E+00
RMM: 6 -0.155660229543E+04 0.37702E-01 -0.12450E-02 2517 0.718E-02 0.625E-01
RMM: 7 -0.155659780055E+04 0.44949E-02 -0.57817E-03 2552 0.441E-02 0.432E-01
RMM: 8 -0.155660510947E+04 -0.73089E-02 -0.36269E-03 2516 0.339E-02 0.598E-01
RMM: 9 -0.155659801884E+04 0.70906E-02 -0.25845E-03 2557 0.279E-02 0.311E-01
RMM: 10 -0.155659640660E+04 0.16122E-02 -0.13022E-03 2484 0.224E-02 0.224E-01
RMM: 11 -0.155659599805E+04 0.40855E-03 -0.86546E-04 2488 0.183E-02 0.169E-01
RMM: 12 -0.155659550467E+04 0.49339E-03 -0.40608E-04 2441 0.133E-02 0.116E-01
RMM: 13 -0.155659514204E+04 0.36262E-03 -0.14714E-04 2386 0.808E-03 0.471E-02
RMM: 14 -0.155659511431E+04 0.27729E-04 -0.62253E-05 2032 0.462E-03 0.287E-02
RMM: 15 -0.155659510455E+04 0.97643E-05 -0.22800E-05 1527 0.294E-03
379 T= 1450. E= -.14729716E+04 F= -.15565951E+04 E0= -.15566193E+04 EK= 0.53800E+02 SP= 0.30E+02 SK= 0.79E-02
Information: wavefunction orthogonal band 1204 0.8983
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155597801450E+04 0.61710E+00 -0.15847E+00 2420 0.862E-01 0.614E-01
RMM: 2 -0.155609204158E+04 -0.11403E+00 -0.42320E-01 2927 0.338E-01 0.181E+00
RMM: 3 -0.155614606839E+04 -0.54027E-01 -0.66506E-02 2757 0.140E-01 0.309E+00
RMM: 4 -0.155618943916E+04 -0.43371E-01 -0.49448E-02 2640 0.111E-01 0.185E+00
RMM: 5 -0.155619069288E+04 -0.12537E-02 -0.27568E-02 2530 0.898E-02 0.276E+00
RMM: 6 -0.155603084388E+04 0.15985E+00 -0.12298E-02 2517 0.639E-02 0.748E-01
RMM: 7 -0.155602345731E+04 0.73866E-02 -0.68099E-03 2592 0.462E-02 0.331E-01
RMM: 8 -0.155603871985E+04 -0.15263E-01 -0.46439E-03 2590 0.343E-02 0.693E-01
RMM: 9 -0.155602301583E+04 0.15704E-01 -0.26248E-03 2540 0.288E-02 0.307E-01
RMM: 10 -0.155602272638E+04 0.28945E-03 -0.16797E-03 2554 0.248E-02 0.224E-01
RMM: 11 -0.155602235955E+04 0.36683E-03 -0.90049E-04 2473 0.196E-02 0.156E-01
RMM: 12 -0.155602188454E+04 0.47500E-03 -0.37724E-04 2419 0.134E-02 0.763E-02
RMM: 13 -0.155602181331E+04 0.71235E-04 -0.11950E-04 2387 0.727E-03 0.426E-02
RMM: 14 -0.155602179886E+04 0.14447E-04 -0.47740E-05 1859 0.406E-03 0.280E-02
RMM: 15 -0.155602179811E+04 0.75660E-06 -0.17432E-05 1419 0.264E-03
380 T= 1432. E= -.14729388E+04 F= -.15560218E+04 E0= -.15560460E+04 EK= 0.53140E+02 SP= 0.30E+02 SK= 0.32E-02
Information: wavefunction orthogonal band 1209 0.8990
Information: wavefunction orthogonal band 1210 0.8438
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155533258106E+04 0.68922E+00 -0.14480E+00 2420 0.833E-01 0.553E-01
RMM: 2 -0.155543774651E+04 -0.10517E+00 -0.38985E-01 2922 0.326E-01 0.165E+00
RMM: 3 -0.155545895625E+04 -0.21210E-01 -0.62584E-02 2693 0.136E-01 0.231E+00
RMM: 4 -0.155577007543E+04 -0.31112E+00 -0.41688E-02 2581 0.106E-01 0.501E+00
RMM: 5 -0.155542162959E+04 0.34845E+00 -0.27164E-02 2523 0.957E-02 0.124E+00
RMM: 6 -0.155538171569E+04 0.39914E-01 -0.95628E-03 2472 0.631E-02 0.658E-01
RMM: 7 -0.155537458056E+04 0.71351E-02 -0.39729E-03 2536 0.383E-02 0.399E-01
RMM: 8 -0.155538573585E+04 -0.11155E-01 -0.45226E-03 2648 0.339E-02 0.603E-01
RMM: 9 -0.155537504578E+04 0.10690E-01 -0.25889E-03 2579 0.277E-02 0.324E-01
RMM: 10 -0.155537345122E+04 0.15946E-02 -0.11735E-03 2481 0.219E-02 0.205E-01
RMM: 11 -0.155537328219E+04 0.16903E-03 -0.75960E-04 2494 0.174E-02 0.157E-01
RMM: 12 -0.155537291602E+04 0.36617E-03 -0.31991E-04 2428 0.123E-02 0.734E-02
RMM: 13 -0.155537283551E+04 0.80510E-04 -0.10141E-04 2332 0.669E-03 0.431E-02
RMM: 14 -0.155537281060E+04 0.24907E-04 -0.48175E-05 1820 0.383E-03 0.320E-02
RMM: 15 -0.155537279952E+04 0.11080E-04 -0.15664E-05 1385 0.242E-03 0.218E-02
RMM: 16 -0.155537278941E+04 0.10110E-04 -0.80550E-06 1364 0.181E-03 0.133E-02
RMM: 17 -0.155537278814E+04 0.12750E-05 -0.44968E-06 1356 0.134E-03
381 T= 1414. E= -.14729164E+04 F= -.15553728E+04 E0= -.15553960E+04 EK= 0.52453E+02 SP= 0.30E+02 SK= 0.20E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155488648537E+04 0.48630E+00 -0.13580E+00 2420 0.801E-01 0.547E-01
RMM: 2 -0.155494839242E+04 -0.61907E-01 -0.38723E-01 2944 0.314E-01 0.118E+00
RMM: 3 -0.155509358024E+04 -0.14519E+00 -0.57049E-02 2741 0.129E-01 0.342E+00
RMM: 4 -0.155502334302E+04 0.70237E-01 -0.28505E-02 2553 0.954E-02 0.155E+00
RMM: 5 -0.155499828207E+04 0.25061E-01 -0.14900E-02 2529 0.689E-02 0.170E+00
RMM: 6 -0.155493540161E+04 0.62880E-01 -0.76249E-03 2530 0.479E-02 0.696E-01
RMM: 7 -0.155492961912E+04 0.57825E-02 -0.35790E-03 2526 0.363E-02 0.375E-01
RMM: 8 -0.155493750212E+04 -0.78830E-02 -0.35375E-03 2616 0.301E-02 0.636E-01
RMM: 9 -0.155492741688E+04 0.10085E-01 -0.17253E-03 2516 0.247E-02 0.208E-01
RMM: 10 -0.155492740614E+04 0.10739E-04 -0.10453E-03 2513 0.204E-02 0.188E-01
RMM: 11 -0.155492718687E+04 0.21928E-03 -0.66508E-04 2491 0.165E-02 0.152E-01
RMM: 12 -0.155492686961E+04 0.31725E-03 -0.28838E-04 2423 0.117E-02 0.645E-02
RMM: 13 -0.155492681929E+04 0.50329E-04 -0.88954E-05 2322 0.610E-03 0.314E-02
RMM: 14 -0.155492681146E+04 0.78208E-05 -0.31531E-05 1654 0.319E-03
382 T= 1402. E= -.14729106E+04 F= -.15549268E+04 E0= -.15549477E+04 EK= 0.52028E+02 SP= 0.30E+02 SK= 0.13E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155469243633E+04 0.23438E+00 -0.13384E+00 2420 0.796E-01 0.564E-01
RMM: 2 -0.155480636135E+04 -0.11393E+00 -0.38229E-01 2928 0.310E-01 0.191E+00
RMM: 3 -0.155480399658E+04 0.23648E-02 -0.55349E-02 2700 0.129E-01 0.232E+00
RMM: 4 -0.155515776845E+04 -0.35377E+00 -0.46634E-02 2558 0.111E-01 0.436E+00
RMM: 5 -0.155481288461E+04 0.34488E+00 -0.30750E-02 2527 0.980E-02 0.152E+00
RMM: 6 -0.155473588712E+04 0.76997E-01 -0.98296E-03 2464 0.628E-02 0.576E-01
RMM: 7 -0.155473507484E+04 0.81227E-03 -0.49008E-03 2577 0.400E-02 0.421E-01
RMM: 8 -0.155474568575E+04 -0.10611E-01 -0.45203E-03 2611 0.338E-02 0.683E-01
RMM: 9 -0.155473257496E+04 0.13111E-01 -0.22158E-03 2522 0.274E-02 0.226E-01
RMM: 10 -0.155473220593E+04 0.36903E-03 -0.11419E-03 2475 0.211E-02 0.161E-01
RMM: 11 -0.155473210882E+04 0.97105E-04 -0.61646E-04 2456 0.162E-02 0.165E-01
RMM: 12 -0.155473163829E+04 0.47054E-03 -0.27039E-04 2423 0.114E-02 0.724E-02
RMM: 13 -0.155473160632E+04 0.31964E-04 -0.96031E-05 2351 0.636E-03 0.392E-02
RMM: 14 -0.155473159101E+04 0.15311E-04 -0.49989E-05 1847 0.366E-03 0.320E-02
RMM: 15 -0.155473157316E+04 0.17849E-04 -0.14411E-05 1400 0.243E-03 0.155E-02
RMM: 16 -0.155473157070E+04 0.24576E-05 -0.64316E-06 1364 0.162E-03
383 T= 1400. E= -.14729078E+04 F= -.15547316E+04 E0= -.15547490E+04 EK= 0.51934E+02 SP= 0.30E+02 SK= 0.83E-02
Information: wavefunction orthogonal band 1208 0.8882
Information: wavefunction orthogonal band 1210 0.8940
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155477320990E+04 -0.41637E-01 -0.13983E+00 2420 0.809E-01 0.580E-01
RMM: 2 -0.155508968425E+04 -0.31647E+00 -0.41174E-01 2907 0.322E-01 0.312E+00
RMM: 3 -0.155482943101E+04 0.26025E+00 -0.66464E-02 2582 0.145E-01 0.101E+00
RMM: 4 -0.155507757764E+04 -0.24815E+00 -0.49353E-02 2678 0.107E-01 0.339E+00
RMM: 5 -0.155494331220E+04 0.13427E+00 -0.20973E-02 2521 0.794E-02 0.288E+00
RMM: 6 -0.155481805933E+04 0.12525E+00 -0.14253E-02 2543 0.714E-02 0.557E-01
RMM: 7 -0.155481576595E+04 0.22934E-02 -0.64152E-03 2610 0.439E-02 0.323E-01
RMM: 8 -0.155484140098E+04 -0.25635E-01 -0.57354E-03 2651 0.358E-02 0.831E-01
RMM: 9 -0.155481501131E+04 0.26390E-01 -0.35896E-03 2591 0.320E-02 0.351E-01
RMM: 10 -0.155481448648E+04 0.52483E-03 -0.16298E-03 2498 0.249E-02 0.218E-01
RMM: 11 -0.155481455665E+04 -0.70170E-04 -0.95117E-04 2511 0.182E-02 0.177E-01
RMM: 12 -0.155481356584E+04 0.99081E-03 -0.44276E-04 2474 0.129E-02 0.855E-02
RMM: 13 -0.155481341654E+04 0.14930E-03 -0.13075E-04 2334 0.763E-03 0.453E-02
RMM: 14 -0.155481339507E+04 0.21462E-04 -0.59651E-05 2012 0.445E-03 0.293E-02
RMM: 15 -0.155481338844E+04 0.66344E-05 -0.23480E-05 1537 0.299E-03
384 T= 1407. E= -.14729119E+04 F= -.15548134E+04 E0= -.15548251E+04 EK= 0.52196E+02 SP= 0.30E+02 SK= 0.21E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155511864552E+04 -0.30525E+00 -0.13644E+00 2420 0.794E-01 0.573E-01
RMM: 2 -0.155518154049E+04 -0.62895E-01 -0.39798E-01 2947 0.314E-01 0.109E+00
RMM: 3 -0.155533479208E+04 -0.15325E+00 -0.59648E-02 2658 0.135E-01 0.272E+00
RMM: 4 -0.155576697013E+04 -0.43218E+00 -0.45137E-02 2545 0.111E-01 0.607E+00
RMM: 5 -0.155517833641E+04 0.58863E+00 -0.22625E-02 2510 0.934E-02 0.109E+00
RMM: 6 -0.155518039463E+04 -0.20582E-02 -0.13066E-02 2554 0.681E-02 0.708E-01
RMM: 7 -0.155516330599E+04 0.17089E-01 -0.46353E-03 2475 0.404E-02 0.479E-01
RMM: 8 -0.155516645768E+04 -0.31517E-02 -0.30760E-03 2536 0.321E-02 0.549E-01
RMM: 9 -0.155516469643E+04 0.17613E-02 -0.21326E-03 2610 0.237E-02 0.362E-01
RMM: 10 -0.155516029140E+04 0.44050E-02 -0.10714E-03 2494 0.203E-02 0.195E-01
RMM: 11 -0.155516035466E+04 -0.63263E-04 -0.88187E-04 2577 0.179E-02 0.161E-01
RMM: 12 -0.155516021303E+04 0.14163E-03 -0.42625E-04 2475 0.131E-02 0.949E-02
RMM: 13 -0.155515988197E+04 0.33105E-03 -0.14279E-04 2365 0.785E-03 0.545E-02
RMM: 14 -0.155515981482E+04 0.67149E-04 -0.61277E-05 2056 0.465E-03 0.364E-02
RMM: 15 -0.155515980170E+04 0.13122E-04 -0.22921E-05 1540 0.297E-03 0.202E-02
RMM: 16 -0.155515979447E+04 0.72321E-05 -0.92812E-06 1364 0.186E-03
385 T= 1423. E= -.14729264E+04 F= -.15551598E+04 E0= -.15551644E+04 EK= 0.52795E+02 SP= 0.29E+02 SK= 0.37E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155556823033E+04 -0.40843E+00 -0.13956E+00 2421 0.799E-01 0.572E-01
RMM: 2 -0.155579420480E+04 -0.22597E+00 -0.42809E-01 2929 0.321E-01 0.251E+00
RMM: 3 -0.155566974559E+04 0.12446E+00 -0.62951E-02 2639 0.138E-01 0.190E+00
RMM: 4 -0.155613957674E+04 -0.46983E+00 -0.48937E-02 2643 0.108E-01 0.549E+00
RMM: 5 -0.155571737103E+04 0.42221E+00 -0.38209E-02 2570 0.106E-01 0.208E+00
RMM: 6 -0.155562117738E+04 0.96194E-01 -0.14644E-02 2492 0.765E-02 0.721E-01
RMM: 7 -0.155561498637E+04 0.61910E-02 -0.64438E-03 2595 0.430E-02 0.352E-01
RMM: 8 -0.155562829323E+04 -0.13307E-01 -0.41835E-03 2538 0.343E-02 0.696E-01
RMM: 9 -0.155561646906E+04 0.11824E-01 -0.29183E-03 2551 0.292E-02 0.354E-01
RMM: 10 -0.155561419342E+04 0.22756E-02 -0.13376E-03 2480 0.229E-02 0.250E-01
RMM: 11 -0.155561353082E+04 0.66260E-03 -0.10921E-03 2566 0.184E-02 0.191E-01
RMM: 12 -0.155561230111E+04 0.12297E-02 -0.44424E-04 2438 0.138E-02 0.847E-02
RMM: 13 -0.155561213000E+04 0.17111E-03 -0.15273E-04 2432 0.793E-03 0.499E-02
RMM: 14 -0.155561210847E+04 0.21528E-04 -0.63501E-05 2043 0.458E-03 0.312E-02
RMM: 15 -0.155561209606E+04 0.12413E-04 -0.26546E-05 1605 0.301E-03 0.226E-02
RMM: 16 -0.155561208973E+04 0.63217E-05 -0.10853E-05 1366 0.204E-03
386 T= 1444. E= -.14729436E+04 F= -.15556121E+04 E0= -.15556097E+04 EK= 0.53567E+02 SP= 0.29E+02 SK= 0.52E-01
Information: wavefunction orthogonal band 1208 0.8637
Information: wavefunction orthogonal band 1209 0.8832
Information: wavefunction orthogonal band 1210 0.8873
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155592653153E+04 -0.31444E+00 -0.14430E+00 2420 0.834E-01 0.600E-01
RMM: 2 -0.155597556311E+04 -0.49032E-01 -0.40371E-01 2925 0.324E-01 0.896E-01
RMM: 3 -0.155639046949E+04 -0.41491E+00 -0.68967E-02 2668 0.142E-01 0.513E+00
RMM: 4 -0.155606802120E+04 0.32245E+00 -0.29925E-02 2490 0.103E-01 0.187E+00
RMM: 5 -0.155600007142E+04 0.67950E-01 -0.13694E-02 2616 0.683E-02 0.129E+00
RMM: 6 -0.155598687614E+04 0.13195E-01 -0.94433E-03 2560 0.511E-02 0.895E-01
RMM: 7 -0.155597099351E+04 0.15883E-01 -0.42016E-03 2488 0.387E-02 0.399E-01
RMM: 8 -0.155597843065E+04 -0.74371E-02 -0.31062E-03 2559 0.306E-02 0.558E-01
RMM: 9 -0.155597215965E+04 0.62710E-02 -0.21307E-03 2565 0.245E-02 0.315E-01
RMM: 10 -0.155597013018E+04 0.20295E-02 -0.13829E-03 2558 0.215E-02 0.227E-01
RMM: 11 -0.155596976258E+04 0.36760E-03 -0.11052E-03 2580 0.194E-02 0.202E-01
RMM: 12 -0.155596884789E+04 0.91469E-03 -0.53511E-04 2462 0.150E-02 0.104E-01
RMM: 13 -0.155596858177E+04 0.26612E-03 -0.16995E-04 2393 0.890E-03 0.581E-02
RMM: 14 -0.155596850340E+04 0.78375E-04 -0.54721E-05 1965 0.456E-03 0.298E-02
RMM: 15 -0.155596848616E+04 0.17240E-04 -0.20127E-05 1445 0.282E-03 0.211E-02
RMM: 16 -0.155596848724E+04 -0.10818E-05 -0.98925E-06 1365 0.192E-03
387 T= 1464. E= -.14729521E+04 F= -.15559685E+04 E0= -.15559606E+04 EK= 0.54306E+02 SP= 0.29E+02 SK= 0.64E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155616266900E+04 -0.19418E+00 -0.15365E+00 2420 0.870E-01 0.656E-01
RMM: 2 -0.155623644054E+04 -0.73772E-01 -0.42685E-01 2931 0.334E-01 0.153E+00
RMM: 3 -0.155643750031E+04 -0.20106E+00 -0.65927E-02 2671 0.141E-01 0.405E+00
RMM: 4 -0.155672802200E+04 -0.29052E+00 -0.46668E-02 2559 0.116E-01 0.413E+00
RMM: 5 -0.155623352535E+04 0.49450E+00 -0.22037E-02 2495 0.890E-02 0.137E+00
RMM: 6 -0.155622379039E+04 0.97350E-02 -0.13212E-02 2555 0.656E-02 0.917E-01
RMM: 7 -0.155621033270E+04 0.13458E-01 -0.48839E-03 2490 0.422E-02 0.401E-01
RMM: 8 -0.155623533645E+04 -0.25004E-01 -0.58210E-03 2669 0.352E-02 0.724E-01
RMM: 9 -0.155620810346E+04 0.27233E-01 -0.32048E-03 2589 0.293E-02 0.302E-01
RMM: 10 -0.155620809455E+04 0.89047E-05 -0.16989E-03 2556 0.241E-02 0.232E-01
RMM: 11 -0.155620755279E+04 0.54176E-03 -0.91860E-04 2480 0.194E-02 0.176E-01
RMM: 12 -0.155620759225E+04 -0.39460E-04 -0.53478E-04 2469 0.148E-02 0.149E-01
RMM: 13 -0.155620698065E+04 0.61160E-03 -0.18225E-04 2374 0.935E-03 0.685E-02
RMM: 14 -0.155620692291E+04 0.57741E-04 -0.66629E-05 2193 0.537E-03 0.359E-02
RMM: 15 -0.155620691442E+04 0.84937E-05 -0.24956E-05 1547 0.303E-03
388 T= 1482. E= -.14729474E+04 F= -.15562069E+04 E0= -.15561959E+04 EK= 0.54979E+02 SP= 0.28E+02 SK= 0.72E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155639785423E+04 -0.19093E+00 -0.15718E+00 2420 0.880E-01 0.635E-01
RMM: 2 -0.155652378063E+04 -0.12593E+00 -0.45722E-01 2930 0.339E-01 0.189E+00
RMM: 3 -0.155657578589E+04 -0.52005E-01 -0.68892E-02 2692 0.144E-01 0.277E+00
RMM: 4 -0.155695300074E+04 -0.37721E+00 -0.60986E-02 2635 0.117E-01 0.411E+00
RMM: 5 -0.155663820724E+04 0.31479E+00 -0.34669E-02 2543 0.101E-01 0.363E+00
RMM: 6 -0.155645779054E+04 0.18042E+00 -0.21909E-02 2535 0.889E-02 0.732E-01
RMM: 7 -0.155645160447E+04 0.61861E-02 -0.94177E-03 2601 0.525E-02 0.524E-01
RMM: 8 -0.155645768619E+04 -0.60817E-02 -0.61833E-03 2609 0.374E-02 0.615E-01
RMM: 9 -0.155644819907E+04 0.94871E-02 -0.30508E-03 2506 0.317E-02 0.324E-01
RMM: 10 -0.155644617968E+04 0.20194E-02 -0.13953E-03 2466 0.233E-02 0.232E-01
RMM: 11 -0.155644544696E+04 0.73271E-03 -0.10090E-03 2489 0.197E-02 0.183E-01
RMM: 12 -0.155644475858E+04 0.68839E-03 -0.50042E-04 2435 0.151E-02 0.114E-01
RMM: 13 -0.155644461627E+04 0.14231E-03 -0.19087E-04 2398 0.981E-03 0.627E-02
RMM: 14 -0.155644458911E+04 0.27162E-04 -0.78983E-05 2282 0.542E-03 0.501E-02
RMM: 15 -0.155644457753E+04 0.11578E-04 -0.31918E-05 1647 0.351E-03 0.348E-02
RMM: 16 -0.155644456034E+04 0.17193E-04 -0.13351E-05 1382 0.229E-03 0.169E-02
RMM: 17 -0.155644456034E+04 -0.69849E-09 -0.64427E-06 1364 0.158E-03
389 T= 1501. E= -.14729432E+04 F= -.15564446E+04 E0= -.15564317E+04 EK= 0.55671E+02 SP= 0.28E+02 SK= 0.75E-01
Information: wavefunction orthogonal band 1203 0.8877
Information: wavefunction orthogonal band 1208 0.8936
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155667382537E+04 -0.22927E+00 -0.15502E+00 2420 0.884E-01 0.639E-01
RMM: 2 -0.155672260061E+04 -0.48775E-01 -0.43318E-01 2950 0.334E-01 0.647E-01
RMM: 3 -0.155753928883E+04 -0.81669E+00 -0.87650E-02 2596 0.160E-01 0.615E+00
RMM: 4 -0.155697304240E+04 0.56625E+00 -0.47640E-02 2483 0.129E-01 0.429E+00
RMM: 5 -0.155681035720E+04 0.16269E+00 -0.24815E-02 2538 0.965E-02 0.166E+00
RMM: 6 -0.155674935865E+04 0.60999E-01 -0.15391E-02 2602 0.659E-02 0.957E-01
RMM: 7 -0.155672321852E+04 0.26140E-01 -0.61478E-03 2478 0.473E-02 0.579E-01
RMM: 8 -0.155673438334E+04 -0.11165E-01 -0.53171E-03 2587 0.377E-02 0.830E-01
RMM: 9 -0.155672103180E+04 0.13352E-01 -0.29771E-03 2545 0.309E-02 0.331E-01
RMM: 10 -0.155672034040E+04 0.69140E-03 -0.13330E-03 2481 0.228E-02 0.257E-01
RMM: 11 -0.155672000861E+04 0.33179E-03 -0.12117E-03 2577 0.206E-02 0.263E-01
RMM: 12 -0.155671891900E+04 0.10896E-02 -0.67151E-04 2487 0.173E-02 0.123E-01
RMM: 13 -0.155671873265E+04 0.18635E-03 -0.24935E-04 2412 0.109E-02 0.774E-02
RMM: 14 -0.155671868682E+04 0.45830E-04 -0.89845E-05 2323 0.624E-03 0.511E-02
RMM: 15 -0.155671867400E+04 0.12819E-04 -0.38101E-05 1700 0.383E-03 0.372E-02
RMM: 16 -0.155671866253E+04 0.11470E-04 -0.17198E-05 1403 0.270E-03 0.178E-02
RMM: 17 -0.155671866132E+04 0.12077E-05 -0.79939E-06 1365 0.184E-03
390 T= 1520. E= -.14729617E+04 F= -.15567187E+04 E0= -.15567047E+04 EK= 0.56383E+02 SP= 0.27E+02 SK= 0.72E-01
Information: wavefunction orthogonal band 1205 0.8689
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155676793260E+04 -0.49270E-01 -0.15124E+00 2421 0.880E-01 0.693E-01
RMM: 2 -0.155681956883E+04 -0.51636E-01 -0.41803E-01 2945 0.332E-01 0.934E-01
RMM: 3 -0.155749619489E+04 -0.67663E+00 -0.86651E-02 2607 0.160E-01 0.680E+00
RMM: 4 -0.155717737488E+04 0.31882E+00 -0.63042E-02 2525 0.138E-01 0.304E+00
RMM: 5 -0.155705787751E+04 0.11950E+00 -0.32506E-02 2539 0.104E-01 0.382E+00
RMM: 6 -0.155682207527E+04 0.23580E+00 -0.21055E-02 2538 0.841E-02 0.790E-01
RMM: 7 -0.155681732983E+04 0.47454E-02 -0.85829E-03 2566 0.554E-02 0.485E-01
RMM: 8 -0.155683510216E+04 -0.17772E-01 -0.63085E-03 2574 0.398E-02 0.831E-01
RMM: 9 -0.155681343879E+04 0.21663E-01 -0.30237E-03 2497 0.320E-02 0.288E-01
RMM: 10 -0.155681376508E+04 -0.32630E-03 -0.14868E-03 2532 0.225E-02 0.221E-01
RMM: 11 -0.155681300580E+04 0.75928E-03 -0.11976E-03 2569 0.195E-02 0.227E-01
RMM: 12 -0.155681220422E+04 0.80159E-03 -0.57812E-04 2466 0.161E-02 0.163E-01
RMM: 13 -0.155681189261E+04 0.31161E-03 -0.23910E-04 2394 0.107E-02 0.825E-02
RMM: 14 -0.155681184164E+04 0.50967E-04 -0.86499E-05 2311 0.606E-03 0.549E-02
RMM: 15 -0.155681181569E+04 0.25953E-04 -0.37120E-05 1697 0.363E-03 0.291E-02
RMM: 16 -0.155681181225E+04 0.34357E-05 -0.14033E-05 1381 0.239E-03
391 T= 1534. E= -.14729885E+04 F= -.15568118E+04 E0= -.15567978E+04 EK= 0.56891E+02 SP= 0.27E+02 SK= 0.64E-01
Information: wavefunction orthogonal band 1210 0.8960
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155638676757E+04 0.42505E+00 -0.16059E+00 2420 0.909E-01 0.718E-01
RMM: 2 -0.155647162918E+04 -0.84862E-01 -0.41457E-01 2919 0.344E-01 0.156E+00
RMM: 3 -0.155676550009E+04 -0.29387E+00 -0.75000E-02 2652 0.150E-01 0.467E+00
RMM: 4 -0.155712853243E+04 -0.36303E+00 -0.68515E-02 2611 0.130E-01 0.477E+00
RMM: 5 -0.155654874062E+04 0.57979E+00 -0.34498E-02 2524 0.107E-01 0.263E+00
RMM: 6 -0.155644870111E+04 0.10004E+00 -0.22902E-02 2563 0.863E-02 0.104E+00
RMM: 7 -0.155643689706E+04 0.11804E-01 -0.92952E-03 2546 0.549E-02 0.486E-01
RMM: 8 -0.155644928425E+04 -0.12387E-01 -0.64263E-03 2596 0.392E-02 0.727E-01
RMM: 9 -0.155643559665E+04 0.13688E-01 -0.42726E-03 2571 0.351E-02 0.413E-01
RMM: 10 -0.155643162221E+04 0.39744E-02 -0.16801E-03 2464 0.261E-02 0.269E-01
RMM: 11 -0.155643171303E+04 -0.90819E-04 -0.12258E-03 2537 0.199E-02 0.227E-01
RMM: 12 -0.155643035166E+04 0.13614E-02 -0.67787E-04 2483 0.166E-02 0.128E-01
RMM: 13 -0.155643009756E+04 0.25410E-03 -0.25818E-04 2412 0.111E-02 0.970E-02
RMM: 14 -0.155642999345E+04 0.10411E-03 -0.10974E-04 2381 0.665E-03 0.547E-02
RMM: 15 -0.155642997996E+04 0.13489E-04 -0.43147E-05 1794 0.396E-03 0.370E-02
RMM: 16 -0.155642996267E+04 0.17289E-04 -0.21775E-05 1516 0.271E-03 0.227E-02
RMM: 17 -0.155642995768E+04 0.49903E-05 -0.10154E-05 1365 0.195E-03
392 T= 1535. E= -.14729816E+04 F= -.15564300E+04 E0= -.15564165E+04 EK= 0.56930E+02 SP= 0.26E+02 SK= 0.55E-01
Information: wavefunction orthogonal band 1207 0.8752
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155561743038E+04 0.81253E+00 -0.17232E+00 2420 0.952E-01 0.638E-01
RMM: 2 -0.155574483311E+04 -0.12740E+00 -0.40513E-01 2895 0.355E-01 0.193E+00
RMM: 3 -0.155576926219E+04 -0.24429E-01 -0.68295E-02 2731 0.143E-01 0.252E+00
RMM: 4 -0.155642694058E+04 -0.65768E+00 -0.56447E-02 2555 0.122E-01 0.661E+00
RMM: 5 -0.155571429570E+04 0.71264E+00 -0.35780E-02 2529 0.111E-01 0.124E+00
RMM: 6 -0.155569290691E+04 0.21389E-01 -0.14404E-02 2525 0.721E-02 0.109E+00
RMM: 7 -0.155566163468E+04 0.31272E-01 -0.62090E-03 2491 0.466E-02 0.452E-01
RMM: 8 -0.155566219539E+04 -0.56071E-03 -0.38221E-03 2520 0.374E-02 0.456E-01
RMM: 9 -0.155566580719E+04 -0.36118E-02 -0.24684E-03 2526 0.299E-02 0.432E-01
RMM: 10 -0.155566295825E+04 0.28489E-02 -0.19005E-03 2579 0.223E-02 0.390E-01
RMM: 11 -0.155566017619E+04 0.27821E-02 -0.15447E-03 2578 0.236E-02 0.264E-01
RMM: 12 -0.155565928651E+04 0.88968E-03 -0.67210E-04 2465 0.173E-02 0.121E-01
RMM: 13 -0.155565909474E+04 0.19177E-03 -0.24720E-04 2413 0.106E-02 0.620E-02
RMM: 14 -0.155565904083E+04 0.53909E-04 -0.97623E-05 2355 0.594E-03 0.444E-02
RMM: 15 -0.155565901942E+04 0.21407E-04 -0.43385E-05 1782 0.373E-03 0.321E-02
RMM: 16 -0.155565900217E+04 0.17252E-04 -0.16404E-05 1387 0.257E-03 0.204E-02
RMM: 17 -0.155565900078E+04 0.13948E-05 -0.93182E-06 1365 0.192E-03
393 T= 1525. E= -.14729411E+04 F= -.15556590E+04 E0= -.15556453E+04 EK= 0.56579E+02 SP= 0.26E+02 SK= 0.47E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155497797274E+04 0.68103E+00 -0.17075E+00 2420 0.949E-01 0.612E-01
RMM: 2 -0.155518234082E+04 -0.20437E+00 -0.40641E-01 2861 0.357E-01 0.244E+00
RMM: 3 -0.155507890798E+04 0.10343E+00 -0.74110E-02 2718 0.148E-01 0.196E+00
RMM: 4 -0.155531406830E+04 -0.23516E+00 -0.45273E-02 2577 0.112E-01 0.468E+00
RMM: 5 -0.155537068355E+04 -0.56615E-01 -0.45364E-02 2650 0.104E-01 0.313E+00
RMM: 6 -0.155503357463E+04 0.33711E+00 -0.21195E-02 2532 0.864E-02 0.795E-01
RMM: 7 -0.155502648584E+04 0.70888E-02 -0.83479E-03 2565 0.521E-02 0.729E-01
RMM: 8 -0.155503524137E+04 -0.87555E-02 -0.81974E-03 2698 0.403E-02 0.666E-01
RMM: 9 -0.155502250601E+04 0.12735E-01 -0.40798E-03 2568 0.353E-02 0.376E-01
RMM: 10 -0.155501994242E+04 0.25636E-02 -0.19449E-03 2491 0.276E-02 0.242E-01
RMM: 11 -0.155502067392E+04 -0.73150E-03 -0.16205E-03 2624 0.217E-02 0.233E-01
RMM: 12 -0.155501930332E+04 0.13706E-02 -0.68757E-04 2487 0.160E-02 0.129E-01
RMM: 13 -0.155501898921E+04 0.31410E-03 -0.23844E-04 2415 0.105E-02 0.751E-02
RMM: 14 -0.155501896427E+04 0.24947E-04 -0.94825E-05 2338 0.628E-03 0.562E-02
RMM: 15 -0.155501891913E+04 0.45138E-04 -0.37199E-05 1741 0.393E-03 0.287E-02
RMM: 16 -0.155501891215E+04 0.69770E-05 -0.15641E-05 1388 0.256E-03
394 T= 1518. E= -.14729088E+04 F= -.15550189E+04 E0= -.15550048E+04 EK= 0.56325E+02 SP= 0.26E+02 SK= 0.42E-01
Information: wavefunction orthogonal band 1210 0.8872
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155490200509E+04 0.11691E+00 -0.15619E+00 2420 0.900E-01 0.599E-01
RMM: 2 -0.155545847249E+04 -0.55647E+00 -0.41517E-01 2873 0.350E-01 0.433E+00
RMM: 3 -0.155495655925E+04 0.50191E+00 -0.79020E-02 2577 0.159E-01 0.102E+00
RMM: 4 -0.155507190951E+04 -0.11535E+00 -0.49526E-02 2680 0.111E-01 0.262E+00
RMM: 5 -0.155520974793E+04 -0.13784E+00 -0.25167E-02 2526 0.846E-02 0.397E+00
RMM: 6 -0.155495184555E+04 0.25790E+00 -0.13428E-02 2507 0.705E-02 0.811E-01
RMM: 7 -0.155494520756E+04 0.66380E-02 -0.69519E-03 2561 0.508E-02 0.374E-01
RMM: 8 -0.155497372635E+04 -0.28519E-01 -0.64981E-03 2653 0.372E-02 0.822E-01
RMM: 9 -0.155494347610E+04 0.30250E-01 -0.40179E-03 2612 0.323E-02 0.286E-01
RMM: 10 -0.155494345417E+04 0.21937E-04 -0.16968E-03 2494 0.257E-02 0.260E-01
RMM: 11 -0.155494248894E+04 0.96523E-03 -0.95234E-04 2497 0.193E-02 0.160E-01
RMM: 12 -0.155494227498E+04 0.21396E-03 -0.40515E-04 2463 0.127E-02 0.121E-01
RMM: 13 -0.155494213020E+04 0.14478E-03 -0.16803E-04 2361 0.840E-03 0.724E-02
RMM: 14 -0.155494201360E+04 0.11660E-03 -0.92630E-05 2300 0.554E-03 0.433E-02
RMM: 15 -0.155494199120E+04 0.22405E-04 -0.37838E-05 1768 0.372E-03 0.313E-02
RMM: 16 -0.155494197630E+04 0.14897E-04 -0.16753E-05 1399 0.250E-03 0.221E-02
RMM: 17 -0.155494196937E+04 0.69320E-05 -0.82910E-06 1365 0.178E-03
395 T= 1525. E= -.14729090E+04 F= -.15549420E+04 E0= -.15549305E+04 EK= 0.56586E+02 SP= 0.25E+02 SK= 0.38E-01
Information: wavefunction orthogonal band 1209 0.8996
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155538694921E+04 -0.44497E+00 -0.16402E+00 2421 0.925E-01 0.645E-01
RMM: 2 -0.155551383047E+04 -0.12688E+00 -0.41308E-01 2898 0.346E-01 0.181E+00
RMM: 3 -0.155552762213E+04 -0.13792E-01 -0.68988E-02 2666 0.145E-01 0.198E+00
RMM: 4 -0.155579524348E+04 -0.26762E+00 -0.44543E-02 2538 0.113E-01 0.552E+00
RMM: 5 -0.155552745005E+04 0.26779E+00 -0.24582E-02 2524 0.913E-02 0.167E+00
RMM: 6 -0.155544322519E+04 0.84225E-01 -0.11300E-02 2504 0.670E-02 0.734E-01
RMM: 7 -0.155543260584E+04 0.10619E-01 -0.63444E-03 2591 0.436E-02 0.450E-01
RMM: 8 -0.155543117896E+04 0.14269E-02 -0.31085E-03 2509 0.322E-02 0.326E-01
RMM: 9 -0.155543096652E+04 0.21244E-03 -0.20599E-03 2530 0.270E-02 0.280E-01
RMM: 10 -0.155543057395E+04 0.39257E-03 -0.14376E-03 2532 0.230E-02 0.247E-01
RMM: 11 -0.155543104543E+04 -0.47148E-03 -0.87048E-04 2507 0.181E-02 0.245E-01
RMM: 12 -0.155543041875E+04 0.62668E-03 -0.53133E-04 2515 0.126E-02 0.216E-01
RMM: 13 -0.155542934859E+04 0.10702E-02 -0.28582E-04 2446 0.103E-02 0.981E-02
RMM: 14 -0.155542922818E+04 0.12040E-03 -0.10227E-04 2318 0.655E-03 0.559E-02
RMM: 15 -0.155542919865E+04 0.29531E-04 -0.43049E-05 1816 0.411E-03 0.272E-02
RMM: 16 -0.155542919159E+04 0.70628E-05 -0.16357E-05 1380 0.260E-03
396 T= 1546. E= -.14729277E+04 F= -.15554292E+04 E0= -.15554245E+04 EK= 0.57371E+02 SP= 0.25E+02 SK= 0.30E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155620436867E+04 -0.77517E+00 -0.17512E+00 2420 0.969E-01 0.696E-01
RMM: 2 -0.155625921229E+04 -0.54844E-01 -0.40937E-01 2882 0.352E-01 0.116E+00
RMM: 3 -0.155673993928E+04 -0.48073E+00 -0.83668E-02 2636 0.158E-01 0.580E+00
RMM: 4 -0.155671091402E+04 0.29025E-01 -0.53446E-02 2522 0.129E-01 0.411E+00
RMM: 5 -0.155626752449E+04 0.44339E+00 -0.24216E-02 2491 0.976E-02 0.984E-01
RMM: 6 -0.155628308682E+04 -0.15562E-01 -0.15047E-02 2644 0.635E-02 0.840E-01
RMM: 7 -0.155625222909E+04 0.30858E-01 -0.68280E-03 2509 0.437E-02 0.564E-01
RMM: 8 -0.155624890736E+04 0.33217E-02 -0.35930E-03 2505 0.364E-02 0.367E-01
RMM: 9 -0.155624924720E+04 -0.33984E-03 -0.19396E-03 2498 0.272E-02 0.310E-01
RMM: 10 -0.155625608934E+04 -0.68421E-02 -0.24112E-03 2685 0.239E-02 0.542E-01
RMM: 11 -0.155624816993E+04 0.79194E-02 -0.20183E-03 2677 0.243E-02 0.293E-01
RMM: 12 -0.155624683556E+04 0.13344E-02 -0.96263E-04 2515 0.195E-02 0.148E-01
RMM: 13 -0.155624654762E+04 0.28794E-03 -0.30977E-04 2407 0.123E-02 0.784E-02
RMM: 14 -0.155624649821E+04 0.49408E-04 -0.94724E-05 2333 0.642E-03 0.495E-02
RMM: 15 -0.155624648177E+04 0.16446E-04 -0.40147E-05 1743 0.378E-03 0.277E-02
RMM: 16 -0.155624647810E+04 0.36661E-05 -0.16269E-05 1408 0.254E-03
397 T= 1576. E= -.14729426E+04 F= -.15562465E+04 E0= -.15562499E+04 EK= 0.58451E+02 SP= 0.25E+02 SK= 0.20E-01
Information: wavefunction orthogonal band 1206 0.8941
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155719300841E+04 -0.94653E+00 -0.17166E+00 2420 0.943E-01 0.698E-01
RMM: 2 -0.155726076689E+04 -0.67758E-01 -0.42320E-01 2905 0.349E-01 0.123E+00
RMM: 3 -0.155762932475E+04 -0.36856E+00 -0.80051E-02 2650 0.154E-01 0.491E+00
RMM: 4 -0.155785652162E+04 -0.22720E+00 -0.59842E-02 2526 0.136E-01 0.563E+00
RMM: 5 -0.155729617291E+04 0.56035E+00 -0.32778E-02 2499 0.111E-01 0.128E+00
RMM: 6 -0.155725188379E+04 0.44289E-01 -0.13573E-02 2549 0.692E-02 0.633E-01
RMM: 7 -0.155724594466E+04 0.59391E-02 -0.62249E-03 2499 0.462E-02 0.513E-01
RMM: 8 -0.155725091216E+04 -0.49675E-02 -0.51750E-03 2621 0.350E-02 0.757E-01
RMM: 9 -0.155723815730E+04 0.12755E-01 -0.24866E-03 2504 0.294E-02 0.322E-01
RMM: 10 -0.155723825957E+04 -0.10227E-03 -0.15981E-03 2541 0.240E-02 0.248E-01
RMM: 11 -0.155723870102E+04 -0.44145E-03 -0.11987E-03 2554 0.206E-02 0.226E-01
RMM: 12 -0.155723730470E+04 0.13963E-02 -0.60877E-04 2480 0.158E-02 0.125E-01
RMM: 13 -0.155723703397E+04 0.27072E-03 -0.21601E-04 2390 0.998E-03 0.791E-02
RMM: 14 -0.155723696548E+04 0.68495E-04 -0.80700E-05 2273 0.569E-03 0.509E-02
RMM: 15 -0.155723694452E+04 0.20961E-04 -0.34988E-05 1683 0.352E-03 0.274E-02
RMM: 16 -0.155723693630E+04 0.82185E-05 -0.16097E-05 1379 0.249E-03
398 T= 1608. E= -.14729528E+04 F= -.15572369E+04 E0= -.15572462E+04 EK= 0.59640E+02 SP= 0.25E+02 SK= 0.80E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155818553874E+04 -0.94859E+00 -0.16675E+00 2420 0.909E-01 0.649E-01
RMM: 2 -0.155827912072E+04 -0.93582E-01 -0.46311E-01 2933 0.348E-01 0.152E+00
RMM: 3 -0.155842910553E+04 -0.14998E+00 -0.70762E-02 2635 0.148E-01 0.354E+00
RMM: 4 -0.155884844798E+04 -0.41934E+00 -0.59550E-02 2543 0.131E-01 0.564E+00
RMM: 5 -0.155840374586E+04 0.44470E+00 -0.44420E-02 2564 0.116E-01 0.180E+00
RMM: 6 -0.155824561941E+04 0.15813E+00 -0.16082E-02 2466 0.782E-02 0.682E-01
RMM: 7 -0.155823642816E+04 0.91913E-02 -0.75758E-03 2561 0.500E-02 0.501E-01
RMM: 8 -0.155824166930E+04 -0.52411E-02 -0.41307E-03 2529 0.361E-02 0.659E-01
RMM: 9 -0.155823919143E+04 0.24779E-02 -0.28511E-03 2555 0.287E-02 0.449E-01
RMM: 10 -0.155823398704E+04 0.52044E-02 -0.14584E-03 2493 0.236E-02 0.197E-01
RMM: 11 -0.155823414654E+04 -0.15950E-03 -0.93280E-04 2497 0.190E-02 0.203E-01
RMM: 12 -0.155823361664E+04 0.52989E-03 -0.54136E-04 2476 0.151E-02 0.126E-01
RMM: 13 -0.155823338565E+04 0.23099E-03 -0.21968E-04 2407 0.102E-02 0.613E-02
RMM: 14 -0.155823335596E+04 0.29693E-04 -0.75646E-05 2223 0.566E-03 0.371E-02
RMM: 15 -0.155823334674E+04 0.92199E-05 -0.29931E-05 1625 0.323E-03
399 T= 1637. E= -.14729707E+04 F= -.15582333E+04 E0= -.15582463E+04 EK= 0.60726E+02 SP= 0.25E+02 SK= 0.49E-03
Information: wavefunction orthogonal band 1209 0.8965
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155888345366E+04 -0.65010E+00 -0.16775E+00 2421 0.914E-01 0.669E-01
RMM: 2 -0.155898623716E+04 -0.10278E+00 -0.47246E-01 2935 0.348E-01 0.151E+00
RMM: 3 -0.155915918964E+04 -0.17295E+00 -0.71889E-02 2668 0.148E-01 0.397E+00
RMM: 4 -0.155922240693E+04 -0.63217E-01 -0.53496E-02 2573 0.124E-01 0.292E+00
RMM: 5 -0.155924209933E+04 -0.19692E-01 -0.38512E-02 2563 0.103E-01 0.349E+00
RMM: 6 -0.155894586054E+04 0.29624E+00 -0.22438E-02 2543 0.826E-02 0.805E-01
RMM: 7 -0.155893499209E+04 0.10868E-01 -0.60537E-03 2491 0.517E-02 0.394E-01
RMM: 8 -0.155894997555E+04 -0.14983E-01 -0.54236E-03 2562 0.380E-02 0.836E-01
RMM: 9 -0.155893290935E+04 0.17066E-01 -0.32515E-03 2534 0.325E-02 0.282E-01
RMM: 10 -0.155893234265E+04 0.56670E-03 -0.13878E-03 2465 0.243E-02 0.209E-01
RMM: 11 -0.155893256361E+04 -0.22096E-03 -0.92631E-04 2474 0.200E-02 0.202E-01
RMM: 12 -0.155893205624E+04 0.50737E-03 -0.47765E-04 2429 0.150E-02 0.103E-01
RMM: 13 -0.155893203490E+04 0.21342E-04 -0.18630E-04 2396 0.902E-03 0.646E-02
RMM: 14 -0.155893195770E+04 0.77199E-04 -0.10501E-04 2330 0.525E-03 0.449E-02
RMM: 15 -0.155893192971E+04 0.27990E-04 -0.32585E-05 1674 0.350E-03 0.236E-02
RMM: 16 -0.155893192300E+04 0.67071E-05 -0.15170E-05 1385 0.242E-03
400 T= 1654. E= -.14729934E+04 F= -.15589319E+04 E0= -.15589467E+04 EK= 0.61372E+02 SP= 0.25E+02 SK= 0.34E-02
Information: wavefunction orthogonal band 1205 0.8908
Information: wavefunction orthogonal band 1210 0.8950
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155899508500E+04 -0.63155E-01 -0.16776E+00 2420 0.921E-01 0.664E-01
RMM: 2 -0.155982926072E+04 -0.83418E+00 -0.50485E-01 2888 0.361E-01 0.579E+00
RMM: 3 -0.155909020489E+04 0.73906E+00 -0.90008E-02 2538 0.173E-01 0.198E+00
RMM: 4 -0.155936883124E+04 -0.27863E+00 -0.66281E-02 2660 0.130E-01 0.393E+00
RMM: 5 -0.155934540220E+04 0.23429E-01 -0.68791E-02 2701 0.122E-01 0.274E+00
RMM: 6 -0.155904721042E+04 0.29819E+00 -0.23888E-02 2471 0.909E-02 0.696E-01
RMM: 7 -0.155904428002E+04 0.29304E-02 -0.80519E-03 2544 0.529E-02 0.431E-01
RMM: 8 -0.155905676972E+04 -0.12490E-01 -0.53966E-03 2559 0.381E-02 0.783E-01
RMM: 9 -0.155904337197E+04 0.13398E-01 -0.35320E-03 2537 0.336E-02 0.375E-01
RMM: 10 -0.155904391956E+04 -0.54760E-03 -0.21987E-03 2569 0.259E-02 0.262E-01
RMM: 11 -0.155904242049E+04 0.14991E-02 -0.12937E-03 2526 0.213E-02 0.247E-01
RMM: 12 -0.155904133668E+04 0.10838E-02 -0.59034E-04 2445 0.165E-02 0.113E-01
RMM: 13 -0.155904137802E+04 -0.41339E-04 -0.23467E-04 2426 0.102E-02 0.840E-02
RMM: 14 -0.155904117003E+04 0.20799E-03 -0.10186E-04 2371 0.604E-03 0.421E-02
RMM: 15 -0.155904112949E+04 0.40544E-04 -0.42826E-05 1774 0.396E-03 0.258E-02
RMM: 16 -0.155904112633E+04 0.31613E-05 -0.21744E-05 1467 0.283E-03
401 T= 1652. E= -.14729996E+04 F= -.15590411E+04 E0= -.15590537E+04 EK= 0.61291E+02 SP= 0.25E+02 SK= 0.20E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155839757166E+04 0.64356E+00 -0.16638E+00 2420 0.909E-01 0.658E-01
RMM: 2 -0.155846995173E+04 -0.72380E-01 -0.45747E-01 2917 0.348E-01 0.124E+00
RMM: 3 -0.155881580082E+04 -0.34585E+00 -0.80166E-02 2628 0.155E-01 0.484E+00
RMM: 4 -0.155882685936E+04 -0.11059E-01 -0.55477E-02 2516 0.133E-01 0.471E+00
RMM: 5 -0.155865880361E+04 0.16806E+00 -0.38046E-02 2518 0.111E-01 0.239E+00
RMM: 6 -0.155845950453E+04 0.19930E+00 -0.15228E-02 2514 0.728E-02 0.744E-01
RMM: 7 -0.155844712250E+04 0.12382E-01 -0.51774E-03 2479 0.470E-02 0.414E-01
RMM: 8 -0.155844941879E+04 -0.22963E-02 -0.34967E-03 2568 0.328E-02 0.496E-01
RMM: 9 -0.155845053395E+04 -0.11152E-02 -0.23363E-03 2540 0.262E-02 0.430E-01
RMM: 10 -0.155844795032E+04 0.25836E-02 -0.18691E-03 2632 0.226E-02 0.281E-01
RMM: 11 -0.155844670934E+04 0.12410E-02 -0.13819E-03 2613 0.212E-02 0.216E-01
RMM: 12 -0.155844565966E+04 0.10497E-02 -0.65500E-04 2467 0.169E-02 0.134E-01
RMM: 13 -0.155844550143E+04 0.15823E-03 -0.23828E-04 2409 0.106E-02 0.773E-02
RMM: 14 -0.155844541104E+04 0.90389E-04 -0.84510E-05 2291 0.609E-03 0.397E-02
RMM: 15 -0.155844540758E+04 0.34649E-05 -0.35734E-05 1704 0.370E-03
402 T= 1627. E= -.14729933E+04 F= -.15584454E+04 E0= -.15584514E+04 EK= 0.60367E+02 SP= 0.25E+02 SK= 0.49E-01
Information: wavefunction orthogonal band 1208 0.8867
Information: wavefunction orthogonal band 1209 0.8883
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155718194094E+04 0.12635E+01 -0.15927E+00 2420 0.906E-01 0.679E-01
RMM: 2 -0.155728037792E+04 -0.98437E-01 -0.41654E-01 2909 0.342E-01 0.139E+00
RMM: 3 -0.155751361092E+04 -0.23323E+00 -0.74808E-02 2705 0.146E-01 0.415E+00
RMM: 4 -0.155755525860E+04 -0.41648E-01 -0.60426E-02 2575 0.127E-01 0.321E+00
RMM: 5 -0.155755767433E+04 -0.24157E-02 -0.44506E-02 2560 0.113E-01 0.384E+00
RMM: 6 -0.155723882134E+04 0.31885E+00 -0.24330E-02 2521 0.896E-02 0.874E-01
RMM: 7 -0.155722746966E+04 0.11352E-01 -0.10237E-02 2582 0.574E-02 0.380E-01
RMM: 8 -0.155722918478E+04 -0.17151E-02 -0.35140E-03 2506 0.356E-02 0.415E-01
RMM: 9 -0.155723482434E+04 -0.56396E-02 -0.32382E-03 2619 0.287E-02 0.468E-01
RMM: 10 -0.155722662592E+04 0.81984E-02 -0.14501E-03 2506 0.212E-02 0.282E-01
RMM: 11 -0.155722633053E+04 0.29539E-03 -0.12776E-03 2612 0.205E-02 0.194E-01
RMM: 12 -0.155722575183E+04 0.57870E-03 -0.63664E-04 2482 0.161E-02 0.129E-01
RMM: 13 -0.155722553338E+04 0.21846E-03 -0.23441E-04 2412 0.106E-02 0.712E-02
RMM: 14 -0.155722547216E+04 0.61218E-04 -0.85261E-05 2297 0.594E-03 0.439E-02
RMM: 15 -0.155722544741E+04 0.24751E-04 -0.39091E-05 1743 0.397E-03 0.310E-02
RMM: 16 -0.155722543884E+04 0.85702E-05 -0.19211E-05 1437 0.274E-03
403 T= 1583. E= -.14729615E+04 F= -.15572254E+04 E0= -.15572226E+04 EK= 0.58727E+02 SP= 0.25E+02 SK= 0.77E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155571249761E+04 0.15129E+01 -0.16731E+00 2420 0.933E-01 0.700E-01
RMM: 2 -0.155576381056E+04 -0.51313E-01 -0.42670E-01 2911 0.348E-01 0.628E-01
RMM: 3 -0.155663025216E+04 -0.86644E+00 -0.11001E-01 2629 0.170E-01 0.653E+00
RMM: 4 -0.155595706095E+04 0.67319E+00 -0.50398E-02 2497 0.131E-01 0.329E+00
RMM: 5 -0.155591399531E+04 0.43066E-01 -0.38833E-02 2545 0.116E-01 0.239E+00
RMM: 6 -0.155580074715E+04 0.11325E+00 -0.17031E-02 2534 0.700E-02 0.135E+00
RMM: 7 -0.155575962936E+04 0.41118E-01 -0.98457E-03 2522 0.572E-02 0.435E-01
RMM: 8 -0.155576353833E+04 -0.39090E-02 -0.43444E-03 2491 0.398E-02 0.543E-01
RMM: 9 -0.155576924702E+04 -0.57087E-02 -0.45470E-03 2657 0.325E-02 0.632E-01
RMM: 10 -0.155575779126E+04 0.11456E-01 -0.23136E-03 2538 0.274E-02 0.241E-01
RMM: 11 -0.155575791663E+04 -0.12537E-03 -0.13499E-03 2527 0.223E-02 0.245E-01
RMM: 12 -0.155575706739E+04 0.84923E-03 -0.69700E-04 2459 0.177E-02 0.134E-01
RMM: 13 -0.155575689917E+04 0.16822E-03 -0.26890E-04 2407 0.113E-02 0.768E-02
RMM: 14 -0.155575683856E+04 0.60618E-04 -0.91375E-05 2294 0.631E-03 0.423E-02
RMM: 15 -0.155575682685E+04 0.11707E-04 -0.36022E-05 1691 0.368E-03 0.281E-02
RMM: 16 -0.155575682063E+04 0.62160E-05 -0.15438E-05 1384 0.248E-03
404 T= 1531. E= -.14729168E+04 F= -.15557568E+04 E0= -.15557466E+04 EK= 0.56786E+02 SP= 0.26E+02 SK= 0.96E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155453412929E+04 0.12227E+01 -0.16832E+00 2420 0.937E-01 0.692E-01
RMM: 2 -0.155476819622E+04 -0.23407E+00 -0.44851E-01 2908 0.352E-01 0.280E+00
RMM: 3 -0.155464465810E+04 0.12354E+00 -0.73891E-02 2593 0.154E-01 0.173E+00
RMM: 4 -0.155588334853E+04 -0.12387E+01 -0.81164E-02 2559 0.142E-01 0.931E+00
RMM: 5 -0.155459099929E+04 0.12923E+01 -0.45848E-02 2513 0.132E-01 0.908E-01
RMM: 6 -0.155459548167E+04 -0.44824E-02 -0.16660E-02 2534 0.869E-02 0.778E-01
RMM: 7 -0.155459651797E+04 -0.10363E-02 -0.80011E-03 2515 0.492E-02 0.793E-01
RMM: 8 -0.155458161208E+04 0.14906E-01 -0.43569E-03 2485 0.396E-02 0.417E-01
RMM: 9 -0.155458220456E+04 -0.59247E-03 -0.18959E-03 2447 0.276E-02 0.335E-01
RMM: 10 -0.155458719581E+04 -0.49913E-02 -0.26233E-03 2699 0.227E-02 0.410E-01
RMM: 11 -0.155458053510E+04 0.66607E-02 -0.17538E-03 2662 0.212E-02 0.195E-01
RMM: 12 -0.155457960633E+04 0.92877E-03 -0.53831E-04 2452 0.151E-02 0.150E-01
RMM: 13 -0.155457941647E+04 0.18986E-03 -0.23342E-04 2368 0.104E-02 0.941E-02
RMM: 14 -0.155457931319E+04 0.10328E-03 -0.87274E-05 2293 0.631E-03 0.431E-02
RMM: 15 -0.155457930008E+04 0.13112E-04 -0.34489E-05 1692 0.374E-03 0.293E-02
RMM: 16 -0.155457929380E+04 0.62811E-05 -0.13039E-05 1371 0.231E-03
405 T= 1486. E= -.14728755E+04 F= -.15545793E+04 E0= -.15545648E+04 EK= 0.55119E+02 SP= 0.26E+02 SK= 0.99E-01
Information: wavefunction orthogonal band 1208 0.8995
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155409443568E+04 0.48486E+00 -0.15828E+00 2420 0.906E-01 0.629E-01
RMM: 2 -0.155419889528E+04 -0.10446E+00 -0.42130E-01 2910 0.334E-01 0.147E+00
RMM: 3 -0.155427021683E+04 -0.71322E-01 -0.67287E-02 2656 0.143E-01 0.238E+00
RMM: 4 -0.155459489878E+04 -0.32468E+00 -0.51580E-02 2530 0.121E-01 0.565E+00
RMM: 5 -0.155428930933E+04 0.30559E+00 -0.31219E-02 2530 0.999E-02 0.255E+00
RMM: 6 -0.155414474564E+04 0.14456E+00 -0.14339E-02 2489 0.784E-02 0.635E-01
RMM: 7 -0.155414833812E+04 -0.35925E-02 -0.79445E-03 2537 0.500E-02 0.668E-01
RMM: 8 -0.155415525832E+04 -0.69202E-02 -0.66107E-03 2624 0.397E-02 0.597E-01
RMM: 9 -0.155414202250E+04 0.13236E-01 -0.37939E-03 2575 0.322E-02 0.348E-01
RMM: 10 -0.155413820376E+04 0.38187E-02 -0.15667E-03 2463 0.254E-02 0.218E-01
RMM: 11 -0.155413814647E+04 0.57288E-04 -0.97736E-04 2453 0.205E-02 0.185E-01
RMM: 12 -0.155413772385E+04 0.42262E-03 -0.44998E-04 2437 0.147E-02 0.116E-01
RMM: 13 -0.155413760967E+04 0.11418E-03 -0.18056E-04 2371 0.914E-03 0.649E-02
RMM: 14 -0.155413756812E+04 0.41556E-04 -0.74049E-05 2220 0.557E-03 0.369E-02
RMM: 15 -0.155413756203E+04 0.60855E-05 -0.31348E-05 1644 0.341E-03
406 T= 1460. E= -.14728673E+04 F= -.15541376E+04 E0= -.15541212E+04 EK= 0.54181E+02 SP= 0.27E+02 SK= 0.90E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155439753682E+04 -0.25997E+00 -0.14429E+00 2420 0.854E-01 0.599E-01
RMM: 2 -0.155443606285E+04 -0.38526E-01 -0.39344E-01 2938 0.317E-01 0.468E-01
RMM: 3 -0.155510640804E+04 -0.67035E+00 -0.86797E-02 2596 0.160E-01 0.537E+00
RMM: 4 -0.155446364304E+04 0.64277E+00 -0.37967E-02 2469 0.115E-01 0.977E-01
RMM: 5 -0.155466053854E+04 -0.19690E+00 -0.21854E-02 2633 0.763E-02 0.365E+00
RMM: 6 -0.155445392956E+04 0.20661E+00 -0.10466E-02 2492 0.602E-02 0.765E-01
RMM: 7 -0.155444402690E+04 0.99027E-02 -0.62776E-03 2553 0.458E-02 0.518E-01
RMM: 8 -0.155444052641E+04 0.35005E-02 -0.27405E-03 2476 0.322E-02 0.374E-01
RMM: 9 -0.155444327909E+04 -0.27527E-02 -0.18211E-03 2544 0.241E-02 0.425E-01
RMM: 10 -0.155444133879E+04 0.19403E-02 -0.16006E-03 2603 0.209E-02 0.317E-01
RMM: 11 -0.155443944403E+04 0.18948E-02 -0.14032E-03 2659 0.204E-02 0.202E-01
RMM: 12 -0.155443856776E+04 0.87626E-03 -0.59354E-04 2468 0.159E-02 0.130E-01
RMM: 13 -0.155443834037E+04 0.22739E-03 -0.22525E-04 2406 0.104E-02 0.671E-02
RMM: 14 -0.155443829398E+04 0.46388E-04 -0.73964E-05 2252 0.575E-03 0.413E-02
RMM: 15 -0.155443828075E+04 0.13233E-04 -0.33783E-05 1661 0.351E-03 0.234E-02
RMM: 16 -0.155443827716E+04 0.35834E-05 -0.13733E-05 1374 0.229E-03
407 T= 1455. E= -.14728999E+04 F= -.15544383E+04 E0= -.15544225E+04 EK= 0.53985E+02 SP= 0.27E+02 SK= 0.76E-01
Information: wavefunction orthogonal band 1210 0.8743
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155491577338E+04 -0.47749E+00 -0.13564E+00 2420 0.825E-01 0.606E-01
RMM: 2 -0.155497871758E+04 -0.62944E-01 -0.37242E-01 2930 0.311E-01 0.132E+00
RMM: 3 -0.155519392938E+04 -0.21521E+00 -0.59384E-02 2640 0.136E-01 0.405E+00
RMM: 4 -0.155541328318E+04 -0.21935E+00 -0.45140E-02 2505 0.118E-01 0.437E+00
RMM: 5 -0.155498878161E+04 0.42450E+00 -0.24266E-02 2491 0.940E-02 0.115E+00
RMM: 6 -0.155497542285E+04 0.13359E-01 -0.10962E-02 2532 0.618E-02 0.671E-01
RMM: 7 -0.155495849925E+04 0.16924E-01 -0.43621E-03 2480 0.381E-02 0.435E-01
RMM: 8 -0.155495603738E+04 0.24619E-02 -0.21784E-03 2494 0.288E-02 0.326E-01
RMM: 9 -0.155496205277E+04 -0.60154E-02 -0.22821E-03 2637 0.239E-02 0.485E-01
RMM: 10 -0.155495511368E+04 0.69391E-02 -0.14537E-03 2569 0.213E-02 0.245E-01
RMM: 11 -0.155495551585E+04 -0.40217E-03 -0.97787E-04 2576 0.188E-02 0.216E-01
RMM: 12 -0.155495463617E+04 0.87968E-03 -0.45896E-04 2460 0.142E-02 0.975E-02
RMM: 13 -0.155495454098E+04 0.95193E-04 -0.15255E-04 2348 0.837E-03 0.612E-02
RMM: 14 -0.155495445633E+04 0.84655E-04 -0.54414E-05 1972 0.456E-03 0.335E-02
RMM: 15 -0.155495444260E+04 0.13722E-04 -0.20785E-05 1469 0.291E-03 0.232E-02
RMM: 16 -0.155495443994E+04 0.26598E-05 -0.95650E-06 1366 0.194E-03
408 T= 1456. E= -.14729472E+04 F= -.15549544E+04 E0= -.15549409E+04 EK= 0.54029E+02 SP= 0.28E+02 SK= 0.63E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155501089398E+04 -0.56451E-01 -0.15031E+00 2420 0.878E-01 0.646E-01
RMM: 2 -0.155515909695E+04 -0.14820E+00 -0.39118E-01 2912 0.330E-01 0.247E+00
RMM: 3 -0.155512761786E+04 0.31479E-01 -0.59702E-02 2668 0.137E-01 0.241E+00
RMM: 4 -0.155525724599E+04 -0.12963E+00 -0.49389E-02 2600 0.114E-01 0.234E+00
RMM: 5 -0.155522129380E+04 0.35952E-01 -0.26772E-02 2526 0.876E-02 0.257E+00
RMM: 6 -0.155506884349E+04 0.15245E+00 -0.12608E-02 2492 0.637E-02 0.807E-01
RMM: 7 -0.155505229674E+04 0.16547E-01 -0.56487E-03 2524 0.443E-02 0.390E-01
RMM: 8 -0.155506307605E+04 -0.10779E-01 -0.47234E-03 2664 0.324E-02 0.629E-01
RMM: 9 -0.155505499999E+04 0.80761E-02 -0.31219E-03 2610 0.289E-02 0.410E-01
RMM: 10 -0.155505235603E+04 0.26440E-02 -0.16633E-03 2539 0.241E-02 0.247E-01
RMM: 11 -0.155505181090E+04 0.54513E-03 -0.10816E-03 2510 0.204E-02 0.168E-01
RMM: 12 -0.155505123359E+04 0.57731E-03 -0.51928E-04 2447 0.150E-02 0.109E-01
RMM: 13 -0.155505104151E+04 0.19208E-03 -0.15819E-04 2373 0.880E-03 0.623E-02
RMM: 14 -0.155505099357E+04 0.47937E-04 -0.54182E-05 1982 0.483E-03 0.360E-02
RMM: 15 -0.155505098857E+04 0.50041E-05 -0.26644E-05 1593 0.316E-03
409 T= 1449. E= -.14729440E+04 F= -.15550510E+04 E0= -.15550395E+04 EK= 0.53745E+02 SP= 0.28E+02 SK= 0.51E-01
Information: wavefunction orthogonal band 1201 0.8919
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155462719189E+04 0.42380E+00 -0.16051E+00 2420 0.912E-01 0.697E-01
RMM: 2 -0.155477830964E+04 -0.15112E+00 -0.39212E-01 2897 0.340E-01 0.224E+00
RMM: 3 -0.155478705238E+04 -0.87427E-02 -0.67154E-02 2645 0.145E-01 0.301E+00
RMM: 4 -0.155539972678E+04 -0.61267E+00 -0.71144E-02 2557 0.135E-01 0.549E+00
RMM: 5 -0.155492708654E+04 0.47264E+00 -0.58920E-02 2621 0.127E-01 0.245E+00
RMM: 6 -0.155467399041E+04 0.25310E+00 -0.20286E-02 2468 0.870E-02 0.607E-01
RMM: 7 -0.155467456421E+04 -0.57380E-03 -0.10197E-02 2610 0.526E-02 0.654E-01
RMM: 8 -0.155468356583E+04 -0.90016E-02 -0.66762E-03 2575 0.414E-02 0.752E-01
RMM: 9 -0.155466970695E+04 0.13859E-01 -0.28842E-03 2487 0.316E-02 0.325E-01
RMM: 10 -0.155466848355E+04 0.12234E-02 -0.15201E-03 2465 0.249E-02 0.236E-01
RMM: 11 -0.155466845299E+04 0.30560E-04 -0.11363E-03 2529 0.203E-02 0.197E-01
RMM: 12 -0.155466766971E+04 0.78328E-03 -0.48506E-04 2444 0.150E-02 0.100E-01
RMM: 13 -0.155466754649E+04 0.12322E-03 -0.17502E-04 2388 0.907E-03 0.488E-02
RMM: 14 -0.155466752252E+04 0.23965E-04 -0.71679E-05 2181 0.511E-03 0.374E-02
RMM: 15 -0.155466749582E+04 0.26702E-04 -0.29655E-05 1644 0.328E-03 0.279E-02
RMM: 16 -0.155466748949E+04 0.63339E-05 -0.11520E-05 1365 0.214E-03
410 T= 1430. E= -.14729099E+04 F= -.15546675E+04 E0= -.15546568E+04 EK= 0.53059E+02 SP= 0.29E+02 SK= 0.37E-01
Information: wavefunction orthogonal band 1207 0.8924
Information: wavefunction orthogonal band 1208 0.8935
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155419122650E+04 0.47627E+00 -0.15454E+00 2420 0.893E-01 0.681E-01
RMM: 2 -0.155427874395E+04 -0.87517E-01 -0.38617E-01 2908 0.333E-01 0.116E+00
RMM: 3 -0.155453045980E+04 -0.25172E+00 -0.76116E-02 2646 0.148E-01 0.350E+00
RMM: 4 -0.155443451901E+04 0.95941E-01 -0.53499E-02 2504 0.129E-01 0.353E+00
RMM: 5 -0.155463289621E+04 -0.19838E+00 -0.37510E-02 2553 0.102E-01 0.493E+00
RMM: 6 -0.155424932727E+04 0.38357E+00 -0.21890E-02 2528 0.887E-02 0.101E+00
RMM: 7 -0.155423557007E+04 0.13757E-01 -0.86912E-03 2476 0.621E-02 0.480E-01
RMM: 8 -0.155425077051E+04 -0.15200E-01 -0.71008E-03 2630 0.401E-02 0.670E-01
RMM: 9 -0.155423805271E+04 0.12718E-01 -0.42020E-03 2566 0.330E-02 0.423E-01
RMM: 10 -0.155423277884E+04 0.52739E-02 -0.18432E-03 2481 0.270E-02 0.255E-01
RMM: 11 -0.155423317642E+04 -0.39758E-03 -0.15132E-03 2588 0.216E-02 0.246E-01
RMM: 12 -0.155423189573E+04 0.12807E-02 -0.71470E-04 2479 0.170E-02 0.144E-01
RMM: 13 -0.155423149811E+04 0.39762E-03 -0.27289E-04 2431 0.111E-02 0.965E-02
RMM: 14 -0.155423142386E+04 0.74251E-04 -0.12869E-04 2426 0.676E-03 0.590E-02
RMM: 15 -0.155423138266E+04 0.41204E-04 -0.46828E-05 1856 0.422E-03 0.265E-02
RMM: 16 -0.155423138082E+04 0.18414E-05 -0.25022E-05 1579 0.285E-03
411 T= 1412. E= -.14728807E+04 F= -.15542314E+04 E0= -.15542202E+04 EK= 0.52381E+02 SP= 0.29E+02 SK= 0.22E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155413176848E+04 0.99614E-01 -0.14389E+00 2420 0.856E-01 0.596E-01
RMM: 2 -0.155419174043E+04 -0.59972E-01 -0.37559E-01 2923 0.321E-01 0.113E+00
RMM: 3 -0.155447964485E+04 -0.28790E+00 -0.67018E-02 2627 0.142E-01 0.431E+00
RMM: 4 -0.155457826891E+04 -0.98624E-01 -0.44576E-02 2534 0.115E-01 0.381E+00
RMM: 5 -0.155424957478E+04 0.32869E+00 -0.25228E-02 2517 0.928E-02 0.241E+00
RMM: 6 -0.155418390616E+04 0.65669E-01 -0.14753E-02 2519 0.724E-02 0.797E-01
RMM: 7 -0.155417415062E+04 0.97555E-02 -0.50106E-03 2462 0.446E-02 0.452E-01
RMM: 8 -0.155418938846E+04 -0.15238E-01 -0.50369E-03 2623 0.348E-02 0.668E-01
RMM: 9 -0.155417364564E+04 0.15743E-01 -0.32025E-03 2591 0.292E-02 0.294E-01
RMM: 10 -0.155417253489E+04 0.11108E-02 -0.14077E-03 2486 0.233E-02 0.279E-01
RMM: 11 -0.155417291435E+04 -0.37947E-03 -0.11094E-03 2547 0.198E-02 0.259E-01
RMM: 12 -0.155417141769E+04 0.14967E-02 -0.63132E-04 2497 0.160E-02 0.142E-01
RMM: 13 -0.155417111799E+04 0.29971E-03 -0.24035E-04 2413 0.104E-02 0.754E-02
RMM: 14 -0.155417102858E+04 0.89407E-04 -0.94902E-05 2342 0.570E-03 0.413E-02
RMM: 15 -0.155417101954E+04 0.90413E-05 -0.36869E-05 1728 0.345E-03
412 T= 1405. E= -.14728731E+04 F= -.15541710E+04 E0= -.15541584E+04 EK= 0.52135E+02 SP= 0.29E+02 SK= 0.96E-02
Information: wavefunction orthogonal band 1210 0.8630
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155459145046E+04 -0.42042E+00 -0.13698E+00 2420 0.840E-01 0.590E-01
RMM: 2 -0.155472292136E+04 -0.13147E+00 -0.34289E-01 2899 0.314E-01 0.243E+00
RMM: 3 -0.155467452897E+04 0.48392E-01 -0.55516E-02 2735 0.129E-01 0.191E+00
RMM: 4 -0.155472529671E+04 -0.50768E-01 -0.31934E-02 2629 0.948E-02 0.141E+00
RMM: 5 -0.155463485442E+04 0.90442E-01 -0.12261E-02 2456 0.639E-02 0.698E-01
RMM: 6 -0.155467161144E+04 -0.36757E-01 -0.72310E-03 2576 0.433E-02 0.140E+00
RMM: 7 -0.155463183296E+04 0.39778E-01 -0.39687E-03 2506 0.359E-02 0.463E-01
RMM: 8 -0.155463697677E+04 -0.51438E-02 -0.33992E-03 2599 0.304E-02 0.648E-01
RMM: 9 -0.155462774285E+04 0.92339E-02 -0.19629E-03 2541 0.267E-02 0.271E-01
RMM: 10 -0.155462742137E+04 0.32148E-03 -0.12067E-03 2504 0.228E-02 0.189E-01
RMM: 11 -0.155462730196E+04 0.11942E-03 -0.71983E-04 2476 0.171E-02 0.154E-01
RMM: 12 -0.155462690827E+04 0.39369E-03 -0.30397E-04 2426 0.115E-02 0.912E-02
RMM: 13 -0.155462671909E+04 0.18918E-03 -0.10547E-04 2358 0.649E-03 0.452E-02
RMM: 14 -0.155462669364E+04 0.25454E-04 -0.39354E-05 1723 0.358E-03 0.324E-02
RMM: 15 -0.155462668778E+04 0.58609E-05 -0.14215E-05 1384 0.234E-03
413 T= 1414. E= -.14728951E+04 F= -.15546267E+04 E0= -.15546120E+04 EK= 0.52457E+02 SP= 0.29E+02 SK= 0.23E-02
Information: wavefunction orthogonal band 1207 0.8979
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155537235141E+04 -0.74566E+00 -0.14280E+00 2420 0.863E-01 0.633E-01
RMM: 2 -0.155541559360E+04 -0.43242E-01 -0.33776E-01 2877 0.319E-01 0.806E-01
RMM: 3 -0.155571903295E+04 -0.30344E+00 -0.77521E-02 2631 0.150E-01 0.465E+00
RMM: 4 -0.155576673345E+04 -0.47700E-01 -0.50173E-02 2521 0.119E-01 0.380E+00
RMM: 5 -0.155565335637E+04 0.11338E+00 -0.30473E-02 2519 0.101E-01 0.338E+00
RMM: 6 -0.155541914982E+04 0.23421E+00 -0.14299E-02 2489 0.714E-02 0.752E-01
RMM: 7 -0.155541293334E+04 0.62165E-02 -0.87620E-03 2595 0.517E-02 0.489E-01
RMM: 8 -0.155542509451E+04 -0.12161E-01 -0.60666E-03 2588 0.387E-02 0.703E-01
RMM: 9 -0.155541110900E+04 0.13986E-01 -0.32959E-03 2532 0.319E-02 0.356E-01
RMM: 10 -0.155540864252E+04 0.24665E-02 -0.13084E-03 2447 0.238E-02 0.203E-01
RMM: 11 -0.155540898038E+04 -0.33786E-03 -0.12356E-03 2565 0.201E-02 0.225E-01
RMM: 12 -0.155540796021E+04 0.10202E-02 -0.62293E-04 2466 0.165E-02 0.141E-01
RMM: 13 -0.155540771153E+04 0.24868E-03 -0.21378E-04 2414 0.101E-02 0.823E-02
RMM: 14 -0.155540765289E+04 0.58638E-04 -0.86084E-05 2295 0.565E-03 0.492E-02
RMM: 15 -0.155540763956E+04 0.13332E-04 -0.34412E-05 1685 0.357E-03 0.297E-02
RMM: 16 -0.155540762833E+04 0.11226E-04 -0.14118E-05 1379 0.236E-03 0.182E-02
RMM: 17 -0.155540762737E+04 0.96293E-06 -0.74184E-06 1364 0.166E-03
414 T= 1433. E= -.14729178E+04 F= -.15554076E+04 E0= -.15553892E+04 EK= 0.53177E+02 SP= 0.29E+02 SK= 0.34E-04
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155620106891E+04 -0.79344E+00 -0.15734E+00 2420 0.910E-01 0.684E-01
RMM: 2 -0.155664254953E+04 -0.44148E+00 -0.38789E-01 2849 0.342E-01 0.375E+00
RMM: 3 -0.155630027304E+04 0.34228E+00 -0.76044E-02 2590 0.156E-01 0.226E+00
RMM: 4 -0.155671160364E+04 -0.41133E+00 -0.59705E-02 2589 0.126E-01 0.525E+00
RMM: 5 -0.155654941596E+04 0.16219E+00 -0.69466E-02 2713 0.125E-01 0.281E+00
RMM: 6 -0.155624571557E+04 0.30370E+00 -0.24513E-02 2487 0.945E-02 0.669E-01
RMM: 7 -0.155625594652E+04 -0.10231E-01 -0.12531E-02 2650 0.549E-02 0.662E-01
RMM: 8 -0.155624662947E+04 0.93171E-02 -0.51252E-03 2501 0.386E-02 0.677E-01
RMM: 9 -0.155624007432E+04 0.65551E-02 -0.29444E-03 2496 0.329E-02 0.354E-01
RMM: 10 -0.155624038354E+04 -0.30922E-03 -0.17812E-03 2493 0.264E-02 0.260E-01
RMM: 11 -0.155623983434E+04 0.54921E-03 -0.11156E-03 2484 0.213E-02 0.206E-01
RMM: 12 -0.155623921385E+04 0.62049E-03 -0.56508E-04 2471 0.154E-02 0.128E-01
RMM: 13 -0.155623901268E+04 0.20117E-03 -0.21847E-04 2422 0.981E-03 0.892E-02
RMM: 14 -0.155623884282E+04 0.16985E-03 -0.93086E-05 2324 0.633E-03 0.475E-02
RMM: 15 -0.155623882779E+04 0.15033E-04 -0.48752E-05 1877 0.414E-03 0.399E-02
RMM: 16 -0.155623881132E+04 0.16467E-04 -0.22841E-05 1499 0.292E-03 0.222E-02
RMM: 17 -0.155623880435E+04 0.69711E-05 -0.11825E-05 1367 0.211E-03
415 T= 1456. E= -.14729350E+04 F= -.15562388E+04 E0= -.15562150E+04 EK= 0.54012E+02 SP= 0.29E+02 SK= 0.61E-03
Information: wavefunction orthogonal band 1210 0.8633
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155695036049E+04 -0.71155E+00 -0.16361E+00 2420 0.942E-01 0.717E-01
RMM: 2 -0.155725049797E+04 -0.30014E+00 -0.37559E-01 2855 0.343E-01 0.296E+00
RMM: 3 -0.155705714825E+04 0.19335E+00 -0.75121E-02 2575 0.155E-01 0.195E+00
RMM: 4 -0.155737896453E+04 -0.32182E+00 -0.64479E-02 2557 0.135E-01 0.557E+00
RMM: 5 -0.155746552362E+04 -0.86559E-01 -0.52630E-02 2600 0.117E-01 0.436E+00
RMM: 6 -0.155699378061E+04 0.47174E+00 -0.23974E-02 2508 0.960E-02 0.668E-01
RMM: 7 -0.155699047995E+04 0.33007E-02 -0.79907E-03 2498 0.581E-02 0.557E-01
RMM: 8 -0.155700075376E+04 -0.10274E-01 -0.67857E-03 2601 0.419E-02 0.667E-01
RMM: 9 -0.155699221279E+04 0.85410E-02 -0.36427E-03 2542 0.321E-02 0.396E-01
RMM: 10 -0.155698954600E+04 0.26668E-02 -0.23536E-03 2564 0.270E-02 0.256E-01
RMM: 11 -0.155698892397E+04 0.62202E-03 -0.14028E-03 2508 0.221E-02 0.247E-01
RMM: 12 -0.155698726375E+04 0.16602E-02 -0.60247E-04 2438 0.167E-02 0.128E-01
RMM: 13 -0.155698712436E+04 0.13939E-03 -0.24979E-04 2407 0.109E-02 0.708E-02
RMM: 14 -0.155698705910E+04 0.65265E-04 -0.11358E-04 2376 0.676E-03 0.496E-02
RMM: 15 -0.155698704469E+04 0.14404E-04 -0.54418E-05 1946 0.439E-03 0.353E-02
RMM: 16 -0.155698702626E+04 0.18432E-04 -0.24457E-05 1564 0.289E-03 0.238E-02
RMM: 17 -0.155698702274E+04 0.35236E-05 -0.10287E-05 1366 0.199E-03
416 T= 1478. E= -.14729364E+04 F= -.15569870E+04 E0= -.15569568E+04 EK= 0.54818E+02 SP= 0.29E+02 SK= 0.19E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155771689764E+04 -0.72987E+00 -0.16503E+00 2420 0.944E-01 0.745E-01
RMM: 2 -0.155794951874E+04 -0.23262E+00 -0.39264E-01 2870 0.341E-01 0.272E+00
RMM: 3 -0.155785578063E+04 0.93738E-01 -0.71764E-02 2623 0.150E-01 0.253E+00
RMM: 4 -0.155874788423E+04 -0.89210E+00 -0.77787E-02 2555 0.142E-01 0.774E+00
RMM: 5 -0.155791269669E+04 0.83519E+00 -0.60971E-02 2569 0.137E-01 0.242E+00
RMM: 6 -0.155777102962E+04 0.14167E+00 -0.20079E-02 2465 0.942E-02 0.770E-01
RMM: 7 -0.155776014827E+04 0.10881E-01 -0.72648E-03 2499 0.521E-02 0.466E-01
RMM: 8 -0.155776898518E+04 -0.88369E-02 -0.54768E-03 2596 0.395E-02 0.593E-01
RMM: 9 -0.155776149678E+04 0.74884E-02 -0.35944E-03 2567 0.303E-02 0.458E-01
RMM: 10 -0.155775733118E+04 0.41656E-02 -0.21060E-03 2536 0.270E-02 0.271E-01
RMM: 11 -0.155775733651E+04 -0.53354E-05 -0.13525E-03 2526 0.220E-02 0.240E-01
RMM: 12 -0.155775614627E+04 0.11902E-02 -0.65498E-04 2467 0.168E-02 0.157E-01
RMM: 13 -0.155775592137E+04 0.22490E-03 -0.25184E-04 2398 0.109E-02 0.808E-02
RMM: 14 -0.155775581532E+04 0.10604E-03 -0.11524E-04 2349 0.674E-03 0.593E-02
RMM: 15 -0.155775577347E+04 0.41849E-04 -0.46353E-05 1874 0.442E-03 0.339E-02
RMM: 16 -0.155775577144E+04 0.20325E-05 -0.24614E-05 1556 0.292E-03
417 T= 1501. E= -.14729321E+04 F= -.15577558E+04 E0= -.15577186E+04 EK= 0.55672E+02 SP= 0.29E+02 SK= 0.24E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155865108074E+04 -0.89531E+00 -0.16573E+00 2420 0.932E-01 0.712E-01
RMM: 2 -0.155875611544E+04 -0.10503E+00 -0.40942E-01 2898 0.342E-01 0.182E+00
RMM: 3 -0.155893625374E+04 -0.18014E+00 -0.71503E-02 2590 0.150E-01 0.358E+00
RMM: 4 -0.155976116508E+04 -0.82491E+00 -0.79273E-02 2553 0.145E-01 0.813E+00
RMM: 5 -0.155872916232E+04 0.10320E+01 -0.49020E-02 2535 0.131E-01 0.122E+00
RMM: 6 -0.155872762601E+04 0.15363E-02 -0.15521E-02 2519 0.832E-02 0.106E+00
RMM: 7 -0.155869827203E+04 0.29354E-01 -0.75231E-03 2503 0.493E-02 0.595E-01
RMM: 8 -0.155872498656E+04 -0.26715E-01 -0.82833E-03 2652 0.435E-02 0.848E-01
RMM: 9 -0.155869519669E+04 0.29790E-01 -0.40945E-03 2548 0.337E-02 0.358E-01
RMM: 10 -0.155869359383E+04 0.16029E-02 -0.15777E-03 2442 0.258E-02 0.227E-01
RMM: 11 -0.155869372812E+04 -0.13429E-03 -0.10507E-03 2508 0.199E-02 0.209E-01
RMM: 12 -0.155869331143E+04 0.41669E-03 -0.63356E-04 2498 0.155E-02 0.139E-01
RMM: 13 -0.155869308714E+04 0.22429E-03 -0.25517E-04 2412 0.110E-02 0.890E-02
RMM: 14 -0.155869304323E+04 0.43910E-04 -0.13097E-04 2425 0.625E-03 0.631E-02
RMM: 15 -0.155869294413E+04 0.99099E-04 -0.43882E-05 1796 0.413E-03 0.331E-02
RMM: 16 -0.155869293180E+04 0.12326E-04 -0.19134E-05 1473 0.267E-03 0.196E-02
RMM: 17 -0.155869292664E+04 0.51651E-05 -0.79898E-06 1364 0.178E-03
418 T= 1528. E= -.14729406E+04 F= -.15586929E+04 E0= -.15586498E+04 EK= 0.56682E+02 SP= 0.29E+02 SK= 0.17E-02
Information: wavefunction orthogonal band 1210 0.8717
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155973376721E+04 -0.10408E+01 -0.17483E+00 2420 0.956E-01 0.716E-01
RMM: 2 -0.155983589989E+04 -0.10213E+00 -0.42237E-01 2897 0.348E-01 0.152E+00
RMM: 3 -0.156005893528E+04 -0.22304E+00 -0.75115E-02 2661 0.150E-01 0.428E+00
RMM: 4 -0.156033921948E+04 -0.28028E+00 -0.68457E-02 2546 0.137E-01 0.477E+00
RMM: 5 -0.156006912113E+04 0.27010E+00 -0.49437E-02 2566 0.121E-01 0.316E+00
RMM: 6 -0.155978455033E+04 0.28457E+00 -0.21397E-02 2487 0.884E-02 0.749E-01
RMM: 7 -0.155978886291E+04 -0.43126E-02 -0.11488E-02 2597 0.578E-02 0.614E-01
RMM: 8 -0.155978967887E+04 -0.81596E-03 -0.55320E-03 2503 0.404E-02 0.808E-01
RMM: 9 -0.155978002768E+04 0.96512E-02 -0.31919E-03 2500 0.342E-02 0.344E-01
RMM: 10 -0.155977847047E+04 0.15572E-02 -0.16453E-03 2467 0.258E-02 0.274E-01
RMM: 11 -0.155977820947E+04 0.26100E-03 -0.11034E-03 2476 0.218E-02 0.188E-01
RMM: 12 -0.155977769128E+04 0.51819E-03 -0.59966E-04 2449 0.166E-02 0.127E-01
RMM: 13 -0.155977751822E+04 0.17306E-03 -0.22718E-04 2406 0.104E-02 0.709E-02
RMM: 14 -0.155977747230E+04 0.45922E-04 -0.98730E-05 2346 0.625E-03 0.498E-02
RMM: 15 -0.155977745010E+04 0.22205E-04 -0.51235E-05 1902 0.416E-03 0.365E-02
RMM: 16 -0.155977743902E+04 0.11079E-04 -0.24308E-05 1548 0.302E-03 0.231E-02
RMM: 17 -0.155977743476E+04 0.42574E-05 -0.11468E-05 1367 0.209E-03
419 T= 1558. E= -.14729591E+04 F= -.15597774E+04 E0= -.15597310E+04 EK= 0.57805E+02 SP= 0.29E+02 SK= 0.30E-03
Information: wavefunction orthogonal band 1207 0.8692
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156077105473E+04 -0.99362E+00 -0.17901E+00 2420 0.966E-01 0.756E-01
RMM: 2 -0.156116932467E+04 -0.39827E+00 -0.44919E-01 2873 0.357E-01 0.367E+00
RMM: 3 -0.156089643649E+04 0.27289E+00 -0.79511E-02 2593 0.160E-01 0.266E+00
RMM: 4 -0.156142003146E+04 -0.52359E+00 -0.74959E-02 2606 0.139E-01 0.539E+00
RMM: 5 -0.156118280288E+04 0.23723E+00 -0.78067E-02 2689 0.137E-01 0.347E+00
RMM: 6 -0.156082447823E+04 0.35832E+00 -0.29186E-02 2492 0.104E-01 0.729E-01
RMM: 7 -0.156083106180E+04 -0.65836E-02 -0.14998E-02 2613 0.630E-02 0.682E-01
RMM: 8 -0.156082903899E+04 0.20228E-02 -0.66759E-03 2513 0.441E-02 0.798E-01
RMM: 9 -0.156081845223E+04 0.10587E-01 -0.36980E-03 2493 0.367E-02 0.369E-01
RMM: 10 -0.156081739081E+04 0.10614E-02 -0.20497E-03 2471 0.289E-02 0.340E-01
RMM: 11 -0.156081653005E+04 0.86076E-03 -0.12830E-03 2459 0.237E-02 0.208E-01
RMM: 12 -0.156081609128E+04 0.43877E-03 -0.65464E-04 2429 0.177E-02 0.134E-01
RMM: 13 -0.156081587655E+04 0.21474E-03 -0.24168E-04 2393 0.107E-02 0.908E-02
RMM: 14 -0.156081583874E+04 0.37808E-04 -0.12193E-04 2410 0.662E-03 0.650E-02
RMM: 15 -0.156081577125E+04 0.67488E-04 -0.63828E-05 2101 0.484E-03 0.337E-02
RMM: 16 -0.156081577527E+04 -0.40164E-05 -0.35473E-05 1693 0.341E-03
420 T= 1586. E= -.14729810E+04 F= -.15608158E+04 E0= -.15607710E+04 EK= 0.58824E+02 SP= 0.29E+02 SK= 0.50E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156154173293E+04 -0.72596E+00 -0.18315E+00 2420 0.964E-01 0.721E-01
RMM: 2 -0.156172397763E+04 -0.18224E+00 -0.46062E-01 2897 0.363E-01 0.240E+00
RMM: 3 -0.156174848247E+04 -0.24505E-01 -0.77788E-02 2652 0.155E-01 0.341E+00
RMM: 4 -0.156230028640E+04 -0.55180E+00 -0.73479E-02 2574 0.138E-01 0.549E+00
RMM: 5 -0.156179497925E+04 0.50531E+00 -0.55855E-02 2566 0.129E-01 0.292E+00
RMM: 6 -0.156159455446E+04 0.20042E+00 -0.20597E-02 2473 0.905E-02 0.688E-01
RMM: 7 -0.156159336211E+04 0.11923E-02 -0.91218E-03 2565 0.547E-02 0.509E-01
RMM: 8 -0.156160831125E+04 -0.14949E-01 -0.57939E-03 2534 0.404E-02 0.776E-01
RMM: 9 -0.156159304436E+04 0.15267E-01 -0.36649E-03 2525 0.341E-02 0.447E-01
RMM: 10 -0.156159042448E+04 0.26199E-02 -0.20395E-03 2491 0.284E-02 0.284E-01
RMM: 11 -0.156159048927E+04 -0.64782E-04 -0.13136E-03 2475 0.234E-02 0.210E-01
RMM: 12 -0.156158933153E+04 0.11577E-02 -0.64688E-04 2441 0.172E-02 0.122E-01
RMM: 13 -0.156158913089E+04 0.20063E-03 -0.21684E-04 2399 0.101E-02 0.623E-02
RMM: 14 -0.156158905486E+04 0.76034E-04 -0.11617E-04 2476 0.600E-03 0.520E-02
RMM: 15 -0.156158904259E+04 0.12271E-04 -0.47828E-05 1879 0.421E-03 0.361E-02
RMM: 16 -0.156158903022E+04 0.12369E-04 -0.28463E-05 1620 0.312E-03 0.242E-02
RMM: 17 -0.156158902728E+04 0.29392E-05 -0.13120E-05 1368 0.224E-03
421 T= 1604. E= -.14729896E+04 F= -.15615890E+04 E0= -.15615492E+04 EK= 0.59507E+02 SP= 0.29E+02 SK= 0.56E-02
Information: wavefunction orthogonal band 1210 0.8794
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156205687744E+04 -0.46785E+00 -0.20328E+00 2420 0.102E+00 0.741E-01
RMM: 2 -0.156210909788E+04 -0.52220E-01 -0.48416E-01 2875 0.380E-01 0.675E-01
RMM: 3 -0.156351128429E+04 -0.14022E+01 -0.12592E-01 2580 0.190E-01 0.899E+00
RMM: 4 -0.156225875027E+04 0.12525E+01 -0.59575E-02 2456 0.153E-01 0.219E+00
RMM: 5 -0.156221710710E+04 0.41643E-01 -0.30287E-02 2530 0.105E-01 0.237E+00
RMM: 6 -0.156213593263E+04 0.81174E-01 -0.19611E-02 2553 0.733E-02 0.112E+00
RMM: 7 -0.156211108505E+04 0.24848E-01 -0.74867E-03 2465 0.551E-02 0.510E-01
RMM: 8 -0.156212697385E+04 -0.15889E-01 -0.61325E-03 2557 0.417E-02 0.775E-01
RMM: 9 -0.156210979802E+04 0.17176E-01 -0.36195E-03 2535 0.337E-02 0.401E-01
RMM: 10 -0.156210873260E+04 0.10654E-02 -0.22303E-03 2523 0.288E-02 0.265E-01
RMM: 11 -0.156210962649E+04 -0.89389E-03 -0.16432E-03 2517 0.251E-02 0.287E-01
RMM: 12 -0.156210788463E+04 0.17419E-02 -0.96072E-04 2470 0.202E-02 0.133E-01
RMM: 13 -0.156210752340E+04 0.36123E-03 -0.31730E-04 2418 0.123E-02 0.813E-02
RMM: 14 -0.156210745376E+04 0.69644E-04 -0.12219E-04 2425 0.675E-03 0.488E-02
RMM: 15 -0.156210743965E+04 0.14103E-04 -0.46076E-05 1829 0.416E-03 0.355E-02
RMM: 16 -0.156210743519E+04 0.44667E-05 -0.21497E-05 1489 0.292E-03
422 T= 1613. E= -.14729748E+04 F= -.15621074E+04 E0= -.15620720E+04 EK= 0.59856E+02 SP= 0.29E+02 SK= 0.18E-01
Information: wavefunction orthogonal band 1209 0.8769
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156261040210E+04 -0.50296E+00 -0.20564E+00 2420 0.104E+00 0.787E-01
RMM: 2 -0.156275958178E+04 -0.14918E+00 -0.50081E-01 2871 0.383E-01 0.164E+00
RMM: 3 -0.156296487318E+04 -0.20529E+00 -0.93021E-02 2638 0.168E-01 0.433E+00
RMM: 4 -0.156324299724E+04 -0.27812E+00 -0.74569E-02 2534 0.146E-01 0.581E+00
RMM: 5 -0.156306284342E+04 0.18015E+00 -0.76952E-02 2644 0.142E-01 0.365E+00
RMM: 6 -0.156266734622E+04 0.39550E+00 -0.31803E-02 2499 0.108E-01 0.698E-01
RMM: 7 -0.156267826777E+04 -0.10922E-01 -0.15315E-02 2614 0.636E-02 0.710E-01
RMM: 8 -0.156267179436E+04 0.64734E-02 -0.70459E-03 2498 0.457E-02 0.779E-01
RMM: 9 -0.156266283925E+04 0.89551E-02 -0.34427E-03 2472 0.372E-02 0.371E-01
RMM: 10 -0.156266194033E+04 0.89893E-03 -0.20568E-03 2483 0.286E-02 0.267E-01
RMM: 11 -0.156266178607E+04 0.15425E-03 -0.14202E-03 2493 0.244E-02 0.260E-01
RMM: 12 -0.156266102648E+04 0.75959E-03 -0.73706E-04 2456 0.184E-02 0.152E-01
RMM: 13 -0.156266072118E+04 0.30529E-03 -0.29098E-04 2415 0.118E-02 0.918E-02
RMM: 14 -0.156266069041E+04 0.30779E-04 -0.11320E-04 2373 0.659E-03 0.571E-02
RMM: 15 -0.156266063576E+04 0.54646E-04 -0.57802E-05 1973 0.452E-03 0.322E-02
RMM: 16 -0.156266063100E+04 0.47564E-05 -0.27312E-05 1593 0.315E-03
423 T= 1621. E= -.14729626E+04 F= -.15626606E+04 E0= -.15626290E+04 EK= 0.60124E+02 SP= 0.30E+02 SK= 0.40E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156337635190E+04 -0.71572E+00 -0.19187E+00 2420 0.101E+00 0.757E-01
RMM: 2 -0.156351282702E+04 -0.13648E+00 -0.49995E-01 2897 0.368E-01 0.159E+00
RMM: 3 -0.156372621437E+04 -0.21339E+00 -0.88080E-02 2602 0.165E-01 0.420E+00
RMM: 4 -0.156414885741E+04 -0.42264E+00 -0.72583E-02 2540 0.144E-01 0.640E+00
RMM: 5 -0.156368669188E+04 0.46217E+00 -0.66014E-02 2592 0.139E-01 0.315E+00
RMM: 6 -0.156343466070E+04 0.25203E+00 -0.25361E-02 2484 0.101E-01 0.729E-01
RMM: 7 -0.156343182045E+04 0.28403E-02 -0.95394E-03 2545 0.575E-02 0.455E-01
RMM: 8 -0.156344889940E+04 -0.17079E-01 -0.65589E-03 2537 0.420E-02 0.855E-01
RMM: 9 -0.156342792154E+04 0.20978E-01 -0.31861E-03 2495 0.330E-02 0.341E-01
RMM: 10 -0.156342801308E+04 -0.91534E-04 -0.18813E-03 2519 0.256E-02 0.266E-01
RMM: 11 -0.156342772855E+04 0.28452E-03 -0.12534E-03 2493 0.222E-02 0.185E-01
RMM: 12 -0.156342695665E+04 0.77190E-03 -0.60868E-04 2444 0.168E-02 0.119E-01
RMM: 13 -0.156342685462E+04 0.10203E-03 -0.22509E-04 2406 0.103E-02 0.754E-02
RMM: 14 -0.156342678263E+04 0.71997E-04 -0.11484E-04 2433 0.620E-03 0.542E-02
RMM: 15 -0.156342676212E+04 0.20504E-04 -0.42965E-05 1782 0.412E-03 0.338E-02
RMM: 16 -0.156342675017E+04 0.11955E-04 -0.21918E-05 1511 0.286E-03 0.255E-02
RMM: 17 -0.156342674501E+04 0.51560E-05 -0.10890E-05 1368 0.210E-03
424 T= 1630. E= -.14729815E+04 F= -.15634267E+04 E0= -.15633996E+04 EK= 0.60453E+02 SP= 0.30E+02 SK= 0.72E-01
Information: wavefunction orthogonal band 1207 0.8918
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156409838486E+04 -0.67163E+00 -0.17821E+00 2420 0.972E-01 0.786E-01
RMM: 2 -0.156423053875E+04 -0.13215E+00 -0.46641E-01 2905 0.354E-01 0.220E+00
RMM: 3 -0.156440128066E+04 -0.17074E+00 -0.79836E-02 2614 0.159E-01 0.421E+00
RMM: 4 -0.156530666126E+04 -0.90538E+00 -0.98739E-02 2550 0.161E-01 0.720E+00
RMM: 5 -0.156418319124E+04 0.11235E+01 -0.56317E-02 2515 0.140E-01 0.124E+00
RMM: 6 -0.156417770825E+04 0.54830E-02 -0.18689E-02 2516 0.850E-02 0.955E-01
RMM: 7 -0.156415075188E+04 0.26956E-01 -0.70395E-03 2486 0.502E-02 0.546E-01
RMM: 8 -0.156416510778E+04 -0.14356E-01 -0.69691E-03 2608 0.423E-02 0.808E-01
RMM: 9 -0.156414705398E+04 0.18054E-01 -0.26082E-03 2470 0.307E-02 0.272E-01
RMM: 10 -0.156414733026E+04 -0.27629E-03 -0.14346E-03 2481 0.233E-02 0.222E-01
RMM: 11 -0.156414718302E+04 0.14724E-03 -0.10040E-03 2516 0.193E-02 0.182E-01
RMM: 12 -0.156414660914E+04 0.57388E-03 -0.51055E-04 2445 0.151E-02 0.105E-01
RMM: 13 -0.156414650138E+04 0.10776E-03 -0.17458E-04 2384 0.895E-03 0.835E-02
RMM: 14 -0.156414641173E+04 0.89646E-04 -0.89552E-05 2278 0.527E-03 0.458E-02
RMM: 15 -0.156414638992E+04 0.21810E-04 -0.27677E-05 1631 0.335E-03 0.270E-02
RMM: 16 -0.156414638242E+04 0.75001E-05 -0.12395E-05 1371 0.224E-03
425 T= 1633. E= -.14730157E+04 F= -.15641464E+04 E0= -.15641229E+04 EK= 0.60590E+02 SP= 0.30E+02 SK= 0.12E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156433809533E+04 -0.19171E+00 -0.18193E+00 2420 0.971E-01 0.804E-01
RMM: 2 -0.156444738233E+04 -0.10929E+00 -0.48389E-01 2905 0.359E-01 0.157E+00
RMM: 3 -0.156466532655E+04 -0.21794E+00 -0.91502E-02 2562 0.170E-01 0.351E+00
RMM: 4 -0.156472217891E+04 -0.56852E-01 -0.45580E-02 2474 0.127E-01 0.519E+00
RMM: 5 -0.156444662341E+04 0.27556E+00 -0.21918E-02 2509 0.894E-02 0.170E+00
RMM: 6 -0.156441058346E+04 0.36040E-01 -0.13001E-02 2527 0.703E-02 0.775E-01
RMM: 7 -0.156439251324E+04 0.18070E-01 -0.59731E-03 2483 0.453E-02 0.580E-01
RMM: 8 -0.156439178791E+04 0.72533E-03 -0.35874E-03 2549 0.346E-02 0.428E-01
RMM: 9 -0.156439169478E+04 0.93126E-04 -0.24290E-03 2545 0.275E-02 0.429E-01
RMM: 10 -0.156438955452E+04 0.21403E-02 -0.15959E-03 2546 0.222E-02 0.291E-01
RMM: 11 -0.156438842025E+04 0.11343E-02 -0.10827E-03 2531 0.202E-02 0.211E-01
RMM: 12 -0.156438784684E+04 0.57341E-03 -0.51786E-04 2453 0.153E-02 0.120E-01
RMM: 13 -0.156438765083E+04 0.19601E-03 -0.19878E-04 2397 0.963E-03 0.602E-02
RMM: 14 -0.156438759682E+04 0.54015E-04 -0.84539E-05 2266 0.540E-03 0.465E-02
RMM: 15 -0.156438757144E+04 0.25377E-04 -0.31022E-05 1659 0.347E-03 0.281E-02
RMM: 16 -0.156438756001E+04 0.11429E-04 -0.14084E-05 1370 0.239E-03 0.183E-02
RMM: 17 -0.156438755940E+04 0.61114E-06 -0.72583E-06 1369 0.168E-03
426 T= 1621. E= -.14730185E+04 F= -.15643876E+04 E0= -.15643667E+04 EK= 0.60149E+02 SP= 0.31E+02 SK= 0.17E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156395091422E+04 0.43665E+00 -0.18840E+00 2420 0.966E-01 0.731E-01
RMM: 2 -0.156400879352E+04 -0.57879E-01 -0.51633E-01 2947 0.365E-01 0.734E-01
RMM: 3 -0.156460431990E+04 -0.59553E+00 -0.11099E-01 2549 0.185E-01 0.576E+00
RMM: 4 -0.156437243662E+04 0.23188E+00 -0.61542E-02 2509 0.141E-01 0.547E+00
RMM: 5 -0.156426374373E+04 0.10869E+00 -0.43053E-02 2546 0.122E-01 0.269E+00
RMM: 6 -0.156402324457E+04 0.24050E+00 -0.17554E-02 2493 0.821E-02 0.903E-01
RMM: 7 -0.156400816419E+04 0.15080E-01 -0.10296E-02 2553 0.569E-02 0.515E-01
RMM: 8 -0.156401275078E+04 -0.45866E-02 -0.60224E-03 2563 0.416E-02 0.570E-01
RMM: 9 -0.156401122879E+04 0.15220E-02 -0.33264E-03 2517 0.317E-02 0.473E-01
RMM: 10 -0.156400574603E+04 0.54828E-02 -0.16798E-03 2489 0.249E-02 0.238E-01
RMM: 11 -0.156400523886E+04 0.50716E-03 -0.11715E-03 2501 0.212E-02 0.212E-01
RMM: 12 -0.156400443670E+04 0.80216E-03 -0.60626E-04 2441 0.169E-02 0.112E-01
RMM: 13 -0.156400437995E+04 0.56748E-04 -0.23198E-04 2416 0.104E-02 0.821E-02
RMM: 14 -0.156400430879E+04 0.71161E-04 -0.95835E-05 2359 0.602E-03 0.468E-02
RMM: 15 -0.156400428178E+04 0.27011E-04 -0.38774E-05 1724 0.383E-03 0.263E-02
RMM: 16 -0.156400427824E+04 0.35361E-05 -0.16130E-05 1389 0.255E-03
427 T= 1590. E= -.14729942E+04 F= -.15640043E+04 E0= -.15639841E+04 EK= 0.59002E+02 SP= 0.32E+02 SK= 0.22E+00
Information: wavefunction orthogonal band 1209 0.8925
Information: wavefunction orthogonal band 1210 0.8886
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156312665406E+04 0.87763E+00 -0.17600E+00 2421 0.930E-01 0.649E-01
RMM: 2 -0.156318738568E+04 -0.60732E-01 -0.47546E-01 2920 0.354E-01 0.972E-01
RMM: 3 -0.156354466551E+04 -0.35728E+00 -0.87788E-02 2560 0.167E-01 0.425E+00
RMM: 4 -0.156343088735E+04 0.11378E+00 -0.49588E-02 2509 0.124E-01 0.456E+00
RMM: 5 -0.156338443670E+04 0.46451E-01 -0.29809E-02 2548 0.994E-02 0.266E+00
RMM: 6 -0.156318499966E+04 0.19944E+00 -0.12809E-02 2479 0.720E-02 0.636E-01
RMM: 7 -0.156317900702E+04 0.59926E-02 -0.69929E-03 2563 0.483E-02 0.429E-01
RMM: 8 -0.156318099540E+04 -0.19884E-02 -0.38415E-03 2537 0.346E-02 0.463E-01
RMM: 9 -0.156318136203E+04 -0.36662E-03 -0.24954E-03 2528 0.279E-02 0.428E-01
RMM: 10 -0.156317808222E+04 0.32798E-02 -0.15904E-03 2535 0.226E-02 0.227E-01
RMM: 11 -0.156317838370E+04 -0.30148E-03 -0.12114E-03 2558 0.203E-02 0.248E-01
RMM: 12 -0.156317667915E+04 0.17046E-02 -0.66162E-04 2483 0.165E-02 0.118E-01
RMM: 13 -0.156317651435E+04 0.16480E-03 -0.22875E-04 2413 0.105E-02 0.671E-02
RMM: 14 -0.156317648615E+04 0.28199E-04 -0.76639E-05 2238 0.556E-03 0.487E-02
RMM: 15 -0.156317646568E+04 0.20467E-04 -0.38317E-05 1725 0.354E-03 0.297E-02
RMM: 16 -0.156317645714E+04 0.85477E-05 -0.14523E-05 1376 0.245E-03
428 T= 1546. E= -.14729697E+04 F= -.15631765E+04 E0= -.15631544E+04 EK= 0.57341E+02 SP= 0.33E+02 SK= 0.26E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156214285176E+04 0.10336E+01 -0.16558E+00 2420 0.898E-01 0.618E-01
RMM: 2 -0.156225178481E+04 -0.10893E+00 -0.46075E-01 2914 0.347E-01 0.165E+00
RMM: 3 -0.156230719383E+04 -0.55409E-01 -0.70014E-02 2636 0.147E-01 0.277E+00
RMM: 4 -0.156292919759E+04 -0.62200E+00 -0.59340E-02 2542 0.126E-01 0.586E+00
RMM: 5 -0.156225627230E+04 0.67293E+00 -0.36349E-02 2505 0.113E-01 0.182E+00
RMM: 6 -0.156219435432E+04 0.61918E-01 -0.13028E-02 2462 0.764E-02 0.480E-01
RMM: 7 -0.156220226398E+04 -0.79097E-02 -0.68055E-03 2570 0.451E-02 0.596E-01
RMM: 8 -0.156220267998E+04 -0.41600E-03 -0.55868E-03 2604 0.357E-02 0.576E-01
RMM: 9 -0.156219145271E+04 0.11227E-01 -0.23366E-03 2483 0.296E-02 0.289E-01
RMM: 10 -0.156219104309E+04 0.40962E-03 -0.14636E-03 2529 0.231E-02 0.213E-01
RMM: 11 -0.156219111956E+04 -0.76478E-04 -0.92844E-04 2493 0.193E-02 0.197E-01
RMM: 12 -0.156219062487E+04 0.49470E-03 -0.44312E-04 2452 0.142E-02 0.113E-01
RMM: 13 -0.156219040305E+04 0.22181E-03 -0.16436E-04 2373 0.881E-03 0.517E-02
RMM: 14 -0.156219038208E+04 0.20979E-04 -0.66574E-05 2108 0.477E-03 0.353E-02
RMM: 15 -0.156219037267E+04 0.94044E-05 -0.24380E-05 1569 0.309E-03
429 T= 1496. E= -.14729455E+04 F= -.15621904E+04 E0= -.15621653E+04 EK= 0.55506E+02 SP= 0.33E+02 SK= 0.27E+00
Information: wavefunction orthogonal band 1205 0.8849
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156124911865E+04 0.94126E+00 -0.15910E+00 2420 0.887E-01 0.631E-01
RMM: 2 -0.156133477292E+04 -0.85654E-01 -0.42764E-01 2923 0.339E-01 0.156E+00
RMM: 3 -0.156146185842E+04 -0.12709E+00 -0.69624E-02 2610 0.148E-01 0.300E+00
RMM: 4 -0.156201128435E+04 -0.54943E+00 -0.64949E-02 2593 0.122E-01 0.518E+00
RMM: 5 -0.156138057115E+04 0.63071E+00 -0.28843E-02 2509 0.102E-01 0.166E+00
RMM: 6 -0.156130344169E+04 0.77129E-01 -0.19686E-02 2568 0.778E-02 0.754E-01
RMM: 7 -0.156129953706E+04 0.39046E-02 -0.84243E-03 2583 0.493E-02 0.487E-01
RMM: 8 -0.156130082379E+04 -0.12867E-02 -0.45152E-03 2521 0.362E-02 0.653E-01
RMM: 9 -0.156129417760E+04 0.66462E-02 -0.27305E-03 2506 0.314E-02 0.319E-01
RMM: 10 -0.156129391363E+04 0.26397E-03 -0.15762E-03 2507 0.243E-02 0.234E-01
RMM: 11 -0.156129289321E+04 0.10204E-02 -0.10223E-03 2498 0.201E-02 0.189E-01
RMM: 12 -0.156129236562E+04 0.52759E-03 -0.52504E-04 2450 0.157E-02 0.991E-02
RMM: 13 -0.156129225531E+04 0.11031E-03 -0.17658E-04 2400 0.942E-03 0.558E-02
RMM: 14 -0.156129224058E+04 0.14726E-04 -0.62091E-05 2043 0.471E-03 0.424E-02
RMM: 15 -0.156129222614E+04 0.14448E-04 -0.25669E-05 1575 0.313E-03 0.276E-02
RMM: 16 -0.156129222010E+04 0.60385E-05 -0.10267E-05 1370 0.205E-03
430 T= 1450. E= -.14729186E+04 F= -.15612922E+04 E0= -.15612642E+04 EK= 0.53791E+02 SP= 0.34E+02 SK= 0.25E+00
Information: wavefunction orthogonal band 1209 0.8831
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156065950795E+04 0.63272E+00 -0.16199E+00 2420 0.890E-01 0.649E-01
RMM: 2 -0.156082155755E+04 -0.16205E+00 -0.43732E-01 2911 0.342E-01 0.209E+00
RMM: 3 -0.156076804204E+04 0.53516E-01 -0.69608E-02 2630 0.147E-01 0.186E+00
RMM: 4 -0.156094092306E+04 -0.17288E+00 -0.48198E-02 2581 0.114E-01 0.275E+00
RMM: 5 -0.156095968945E+04 -0.18766E-01 -0.26429E-02 2513 0.876E-02 0.431E+00
RMM: 6 -0.156070909019E+04 0.25060E+00 -0.17103E-02 2508 0.809E-02 0.631E-01
RMM: 7 -0.156071587572E+04 -0.67855E-02 -0.77732E-03 2517 0.538E-02 0.618E-01
RMM: 8 -0.156071348250E+04 0.23932E-02 -0.58877E-03 2601 0.375E-02 0.531E-01
RMM: 9 -0.156070621536E+04 0.72671E-02 -0.30367E-03 2513 0.318E-02 0.322E-01
RMM: 10 -0.156070447136E+04 0.17440E-02 -0.14309E-03 2452 0.246E-02 0.210E-01
RMM: 11 -0.156070462976E+04 -0.15840E-03 -0.10352E-03 2537 0.190E-02 0.166E-01
RMM: 12 -0.156070366860E+04 0.96116E-03 -0.42399E-04 2457 0.134E-02 0.854E-02
RMM: 13 -0.156070349968E+04 0.16891E-03 -0.13555E-04 2372 0.795E-03 0.451E-02
RMM: 14 -0.156070349694E+04 0.27462E-05 -0.59565E-05 1993 0.440E-03
431 T= 1414. E= -.14729047E+04 F= -.15607035E+04 E0= -.15606724E+04 EK= 0.52441E+02 SP= 0.35E+02 SK= 0.22E+00
Information: wavefunction orthogonal band 1210 0.8896
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156055260305E+04 0.15090E+00 -0.15407E+00 2420 0.869E-01 0.642E-01
RMM: 2 -0.156062746116E+04 -0.74858E-01 -0.40678E-01 2918 0.331E-01 0.160E+00
RMM: 3 -0.156078905681E+04 -0.16160E+00 -0.62972E-02 2651 0.139E-01 0.352E+00
RMM: 4 -0.156062827887E+04 0.16078E+00 -0.24901E-02 2498 0.959E-02 0.110E+00
RMM: 5 -0.156069088961E+04 -0.62611E-01 -0.14527E-02 2595 0.671E-02 0.196E+00
RMM: 6 -0.156060367395E+04 0.87216E-01 -0.74867E-03 2492 0.493E-02 0.704E-01
RMM: 7 -0.156060071784E+04 0.29561E-02 -0.46784E-03 2527 0.391E-02 0.482E-01
RMM: 8 -0.156060228043E+04 -0.15626E-02 -0.30052E-03 2538 0.311E-02 0.456E-01
RMM: 9 -0.156060033035E+04 0.19501E-02 -0.21715E-03 2571 0.245E-02 0.442E-01
RMM: 10 -0.156059670767E+04 0.36227E-02 -0.15612E-03 2552 0.234E-02 0.238E-01
RMM: 11 -0.156059584109E+04 0.86658E-03 -0.88972E-04 2490 0.188E-02 0.181E-01
RMM: 12 -0.156059531676E+04 0.52433E-03 -0.35354E-04 2426 0.131E-02 0.852E-02
RMM: 13 -0.156059521441E+04 0.10235E-03 -0.10752E-04 2324 0.704E-03 0.437E-02
RMM: 14 -0.156059519956E+04 0.14849E-04 -0.38458E-05 1733 0.390E-03 0.293E-02
RMM: 15 -0.156059519106E+04 0.84957E-05 -0.14562E-05 1382 0.243E-03
432 T= 1392. E= -.14729005E+04 F= -.15605952E+04 E0= -.15605611E+04 EK= 0.51650E+02 SP= 0.36E+02 SK= 0.17E+00
Information: wavefunction orthogonal band 1208 0.8981
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156095547523E+04 -0.36028E+00 -0.15372E+00 2420 0.872E-01 0.668E-01
RMM: 2 -0.156118879695E+04 -0.23332E+00 -0.41088E-01 2901 0.333E-01 0.305E+00
RMM: 3 -0.156108801726E+04 0.10078E+00 -0.70132E-02 2573 0.151E-01 0.258E+00
RMM: 4 -0.156158645181E+04 -0.49843E+00 -0.62092E-02 2560 0.131E-01 0.563E+00
RMM: 5 -0.156125259833E+04 0.33385E+00 -0.55568E-02 2638 0.118E-01 0.205E+00
RMM: 6 -0.156100416185E+04 0.24844E+00 -0.18263E-02 2465 0.827E-02 0.740E-01
RMM: 7 -0.156100220361E+04 0.19582E-02 -0.10613E-02 2601 0.541E-02 0.520E-01
RMM: 8 -0.156101715424E+04 -0.14951E-01 -0.58066E-03 2533 0.403E-02 0.863E-01
RMM: 9 -0.156099869499E+04 0.18459E-01 -0.27856E-03 2488 0.319E-02 0.342E-01
RMM: 10 -0.156099777371E+04 0.92127E-03 -0.16902E-03 2497 0.260E-02 0.228E-01
RMM: 11 -0.156099779309E+04 -0.19377E-04 -0.92679E-04 2463 0.198E-02 0.204E-01
RMM: 12 -0.156099721150E+04 0.58159E-03 -0.48131E-04 2443 0.148E-02 0.987E-02
RMM: 13 -0.156099710800E+04 0.10349E-03 -0.17392E-04 2390 0.911E-03 0.503E-02
RMM: 14 -0.156099710738E+04 0.61782E-06 -0.72127E-05 2137 0.495E-03
433 T= 1387. E= -.14729207E+04 F= -.15609971E+04 E0= -.15609611E+04 EK= 0.51444E+02 SP= 0.37E+02 SK= 0.12E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156164384352E+04 -0.64674E+00 -0.15342E+00 2420 0.877E-01 0.690E-01
RMM: 2 -0.156183698398E+04 -0.19314E+00 -0.40177E-01 2885 0.333E-01 0.238E+00
RMM: 3 -0.156179071244E+04 0.46272E-01 -0.74321E-02 2592 0.152E-01 0.221E+00
RMM: 4 -0.156226166151E+04 -0.47095E+00 -0.57452E-02 2521 0.132E-01 0.634E+00
RMM: 5 -0.156181086465E+04 0.45080E+00 -0.36080E-02 2525 0.109E-01 0.237E+00
RMM: 6 -0.156170942974E+04 0.10143E+00 -0.17355E-02 2484 0.860E-02 0.100E+00
RMM: 7 -0.156168675153E+04 0.22678E-01 -0.64216E-03 2455 0.517E-02 0.448E-01
RMM: 8 -0.156170725073E+04 -0.20499E-01 -0.60493E-03 2594 0.395E-02 0.703E-01
RMM: 9 -0.156168816959E+04 0.19081E-01 -0.40405E-03 2589 0.318E-02 0.326E-01
RMM: 10 -0.156168575353E+04 0.24161E-02 -0.19579E-03 2509 0.267E-02 0.250E-01
RMM: 11 -0.156168556630E+04 0.18723E-03 -0.11056E-03 2477 0.209E-02 0.217E-01
RMM: 12 -0.156168456192E+04 0.10044E-02 -0.52533E-04 2441 0.155E-02 0.116E-01
RMM: 13 -0.156168444669E+04 0.11523E-03 -0.20700E-04 2409 0.981E-03 0.798E-02
RMM: 14 -0.156168437741E+04 0.69274E-04 -0.86501E-05 2313 0.606E-03 0.437E-02
RMM: 15 -0.156168436170E+04 0.15711E-04 -0.40381E-05 1732 0.391E-03 0.224E-02
RMM: 16 -0.156168435703E+04 0.46697E-05 -0.16144E-05 1399 0.258E-03
434 T= 1392. E= -.14729366E+04 F= -.15616844E+04 E0= -.15616476E+04 EK= 0.51623E+02 SP= 0.37E+02 SK= 0.84E-01
Information: wavefunction orthogonal band 1210 0.8576
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156233665374E+04 -0.65229E+00 -0.15612E+00 2421 0.879E-01 0.693E-01
RMM: 2 -0.156240741722E+04 -0.70763E-01 -0.40349E-01 2894 0.334E-01 0.127E+00
RMM: 3 -0.156278802351E+04 -0.38061E+00 -0.75826E-02 2629 0.150E-01 0.510E+00
RMM: 4 -0.156262728670E+04 0.16074E+00 -0.52986E-02 2514 0.130E-01 0.271E+00
RMM: 5 -0.156255194083E+04 0.75346E-01 -0.28438E-02 2512 0.972E-02 0.247E+00
RMM: 6 -0.156239612267E+04 0.15582E+00 -0.16209E-02 2533 0.692E-02 0.796E-01
RMM: 7 -0.156238367034E+04 0.12452E-01 -0.64486E-03 2494 0.492E-02 0.553E-01
RMM: 8 -0.156238836483E+04 -0.46945E-02 -0.42136E-03 2550 0.345E-02 0.641E-01
RMM: 9 -0.156237943714E+04 0.89277E-02 -0.21902E-03 2489 0.284E-02 0.321E-01
RMM: 10 -0.156237879157E+04 0.64557E-03 -0.16098E-03 2541 0.245E-02 0.205E-01
RMM: 11 -0.156237937985E+04 -0.58828E-03 -0.11553E-03 2529 0.211E-02 0.223E-01
RMM: 12 -0.156237834801E+04 0.10318E-02 -0.63747E-04 2482 0.160E-02 0.130E-01
RMM: 13 -0.156237802191E+04 0.32611E-03 -0.21978E-04 2411 0.101E-02 0.635E-02
RMM: 14 -0.156237795324E+04 0.68665E-04 -0.88319E-05 2306 0.558E-03 0.373E-02
RMM: 15 -0.156237793885E+04 0.14392E-04 -0.33459E-05 1683 0.338E-03 0.246E-02
RMM: 16 -0.156237792961E+04 0.92391E-05 -0.13034E-05 1376 0.231E-03
435 T= 1399. E= -.14729455E+04 F= -.15623779E+04 E0= -.15623409E+04 EK= 0.51906E+02 SP= 0.37E+02 SK= 0.54E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156284467740E+04 -0.46674E+00 -0.15435E+00 2420 0.877E-01 0.653E-01
RMM: 2 -0.156291582394E+04 -0.71147E-01 -0.38752E-01 2901 0.334E-01 0.145E+00
RMM: 3 -0.156314644030E+04 -0.23062E+00 -0.67845E-02 2651 0.143E-01 0.399E+00
RMM: 4 -0.156323689635E+04 -0.90456E-01 -0.39655E-02 2485 0.115E-01 0.388E+00
RMM: 5 -0.156290111929E+04 0.33578E+00 -0.19237E-02 2487 0.864E-02 0.102E+00
RMM: 6 -0.156290306823E+04 -0.19489E-02 -0.10355E-02 2558 0.604E-02 0.743E-01
RMM: 7 -0.156288783961E+04 0.15229E-01 -0.41077E-03 2493 0.361E-02 0.455E-01
RMM: 8 -0.156288767107E+04 0.16854E-03 -0.25337E-03 2488 0.308E-02 0.391E-01
RMM: 9 -0.156289118083E+04 -0.35098E-02 -0.26419E-03 2646 0.268E-02 0.472E-01
RMM: 10 -0.156288594125E+04 0.52396E-02 -0.15922E-03 2574 0.219E-02 0.260E-01
RMM: 11 -0.156288502517E+04 0.91608E-03 -0.10584E-03 2545 0.198E-02 0.184E-01
RMM: 12 -0.156288452301E+04 0.50216E-03 -0.48230E-04 2441 0.148E-02 0.994E-02
RMM: 13 -0.156288435958E+04 0.16343E-03 -0.14086E-04 2347 0.814E-03 0.490E-02
RMM: 14 -0.156288433887E+04 0.20713E-04 -0.61412E-05 2047 0.440E-03 0.304E-02
RMM: 15 -0.156288431366E+04 0.25213E-04 -0.20072E-05 1465 0.280E-03 0.229E-02
RMM: 16 -0.156288430957E+04 0.40905E-05 -0.94212E-06 1371 0.196E-03
436 T= 1404. E= -.14729517E+04 F= -.15628843E+04 E0= -.15628460E+04 EK= 0.52089E+02 SP= 0.38E+02 SK= 0.32E-01
Information: wavefunction orthogonal band 1208 0.8910
Information: wavefunction orthogonal band 1209 0.8801
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156310962258E+04 -0.22531E+00 -0.15626E+00 2420 0.892E-01 0.653E-01
RMM: 2 -0.156335920592E+04 -0.24958E+00 -0.39425E-01 2869 0.341E-01 0.271E+00
RMM: 3 -0.156319656084E+04 0.16265E+00 -0.70684E-02 2589 0.150E-01 0.171E+00
RMM: 4 -0.156380362678E+04 -0.60707E+00 -0.63853E-02 2622 0.122E-01 0.534E+00
RMM: 5 -0.156329556426E+04 0.50806E+00 -0.36116E-02 2531 0.106E-01 0.304E+00
RMM: 6 -0.156315614957E+04 0.13941E+00 -0.19703E-02 2506 0.886E-02 0.600E-01
RMM: 7 -0.156316546602E+04 -0.93164E-02 -0.88775E-03 2574 0.504E-02 0.692E-01
RMM: 8 -0.156316195743E+04 0.35086E-02 -0.75825E-03 2638 0.409E-02 0.565E-01
RMM: 9 -0.156314943465E+04 0.12523E-01 -0.28936E-03 2457 0.327E-02 0.274E-01
RMM: 10 -0.156315038371E+04 -0.94906E-03 -0.17985E-03 2488 0.269E-02 0.282E-01
RMM: 11 -0.156314923964E+04 0.11441E-02 -0.11766E-03 2496 0.211E-02 0.181E-01
RMM: 12 -0.156314853494E+04 0.70469E-03 -0.47452E-04 2421 0.148E-02 0.103E-01
RMM: 13 -0.156314833962E+04 0.19532E-03 -0.16236E-04 2376 0.870E-03 0.663E-02
RMM: 14 -0.156314830183E+04 0.37792E-04 -0.66701E-05 2165 0.522E-03 0.428E-02
RMM: 15 -0.156314829678E+04 0.50458E-05 -0.31031E-05 1648 0.338E-03
437 T= 1405. E= -.14729428E+04 F= -.15631483E+04 E0= -.15631089E+04 EK= 0.52126E+02 SP= 0.38E+02 SK= 0.16E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156328316266E+04 -0.13486E+00 -0.16448E+00 2420 0.921E-01 0.681E-01
RMM: 2 -0.156346386750E+04 -0.18070E+00 -0.41102E-01 2863 0.349E-01 0.285E+00
RMM: 3 -0.156346511960E+04 -0.12521E-02 -0.73110E-02 2616 0.152E-01 0.308E+00
RMM: 4 -0.156366171983E+04 -0.19660E+00 -0.60445E-02 2530 0.134E-01 0.454E+00
RMM: 5 -0.156364651368E+04 0.15206E-01 -0.53475E-02 2637 0.114E-01 0.241E+00
RMM: 6 -0.156333901040E+04 0.30750E+00 -0.18032E-02 2497 0.810E-02 0.706E-01
RMM: 7 -0.156334036725E+04 -0.13569E-02 -0.10188E-02 2605 0.510E-02 0.660E-01
RMM: 8 -0.156333184702E+04 0.85202E-02 -0.58517E-03 2572 0.370E-02 0.575E-01
RMM: 9 -0.156332539694E+04 0.64501E-02 -0.29294E-03 2482 0.334E-02 0.294E-01
RMM: 10 -0.156332531766E+04 0.79285E-04 -0.16136E-03 2478 0.258E-02 0.248E-01
RMM: 11 -0.156332467478E+04 0.64287E-03 -0.10989E-03 2477 0.215E-02 0.236E-01
RMM: 12 -0.156332389956E+04 0.77522E-03 -0.60811E-04 2464 0.163E-02 0.117E-01
RMM: 13 -0.156332376382E+04 0.13574E-03 -0.20285E-04 2402 0.991E-03 0.679E-02
RMM: 14 -0.156332367941E+04 0.84418E-04 -0.84324E-05 2235 0.522E-03 0.430E-02
RMM: 15 -0.156332366352E+04 0.15889E-04 -0.34097E-05 1700 0.352E-03 0.294E-02
RMM: 16 -0.156332365610E+04 0.74188E-05 -0.18936E-05 1433 0.263E-03
438 T= 1406. E= -.14729204E+04 F= -.15633237E+04 E0= -.15632874E+04 EK= 0.52169E+02 SP= 0.38E+02 SK= 0.54E-02
Information: wavefunction orthogonal band 1201 0.8977
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156361654396E+04 -0.29288E+00 -0.15609E+00 2420 0.898E-01 0.678E-01
RMM: 2 -0.156378460786E+04 -0.16806E+00 -0.39135E-01 2863 0.339E-01 0.239E+00
RMM: 3 -0.156375462826E+04 0.29980E-01 -0.67131E-02 2641 0.145E-01 0.275E+00
RMM: 4 -0.156437104363E+04 -0.61642E+00 -0.66221E-02 2561 0.132E-01 0.544E+00
RMM: 5 -0.156383916408E+04 0.53188E+00 -0.49185E-02 2570 0.119E-01 0.239E+00
RMM: 6 -0.156366324491E+04 0.17592E+00 -0.20298E-02 2490 0.869E-02 0.612E-01
RMM: 7 -0.156365898591E+04 0.42590E-02 -0.64759E-03 2504 0.501E-02 0.494E-01
RMM: 8 -0.156366788143E+04 -0.88955E-02 -0.56133E-03 2598 0.381E-02 0.664E-01
RMM: 9 -0.156366115188E+04 0.67296E-02 -0.35635E-03 2562 0.312E-02 0.445E-01
RMM: 10 -0.156365650058E+04 0.46513E-02 -0.18682E-03 2517 0.260E-02 0.204E-01
RMM: 11 -0.156365687893E+04 -0.37835E-03 -0.11146E-03 2484 0.210E-02 0.210E-01
RMM: 12 -0.156365582133E+04 0.10576E-02 -0.57616E-04 2458 0.154E-02 0.122E-01
RMM: 13 -0.156365562677E+04 0.19456E-03 -0.19545E-04 2404 0.972E-03 0.626E-02
RMM: 14 -0.156365555389E+04 0.72875E-04 -0.68850E-05 2155 0.531E-03 0.392E-02
RMM: 15 -0.156365553282E+04 0.21076E-04 -0.30640E-05 1637 0.339E-03 0.257E-02
RMM: 16 -0.156365553344E+04 -0.62896E-06 -0.13342E-05 1375 0.229E-03
439 T= 1413. E= -.14729208E+04 F= -.15636555E+04 E0= -.15636256E+04 EK= 0.52427E+02 SP= 0.38E+02 SK= 0.56E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156413750059E+04 -0.48197E+00 -0.14859E+00 2420 0.871E-01 0.650E-01
RMM: 2 -0.156437033283E+04 -0.23283E+00 -0.39622E-01 2877 0.335E-01 0.263E+00
RMM: 3 -0.156421975516E+04 0.15058E+00 -0.67788E-02 2578 0.147E-01 0.155E+00
RMM: 4 -0.156443941564E+04 -0.21966E+00 -0.49170E-02 2614 0.114E-01 0.297E+00
RMM: 5 -0.156436794203E+04 0.71474E-01 -0.24531E-02 2526 0.846E-02 0.384E+00
RMM: 6 -0.156418679022E+04 0.18115E+00 -0.18008E-02 2550 0.797E-02 0.631E-01
RMM: 7 -0.156418178448E+04 0.50057E-02 -0.58018E-03 2455 0.494E-02 0.503E-01
RMM: 8 -0.156419175234E+04 -0.99679E-02 -0.61037E-03 2644 0.357E-02 0.587E-01
RMM: 9 -0.156418044103E+04 0.11311E-01 -0.37315E-03 2612 0.307E-02 0.339E-01
RMM: 10 -0.156417705534E+04 0.33857E-02 -0.15252E-03 2488 0.238E-02 0.176E-01
RMM: 11 -0.156417734220E+04 -0.28686E-03 -0.96425E-04 2509 0.189E-02 0.210E-01
RMM: 12 -0.156417646727E+04 0.87494E-03 -0.45750E-04 2447 0.139E-02 0.107E-01
RMM: 13 -0.156417632732E+04 0.13994E-03 -0.16222E-04 2377 0.871E-03 0.567E-02
RMM: 14 -0.156417628579E+04 0.41537E-04 -0.73142E-05 2180 0.504E-03 0.474E-02
RMM: 15 -0.156417626146E+04 0.24323E-04 -0.29785E-05 1637 0.338E-03 0.236E-02
RMM: 16 -0.156417625900E+04 0.24647E-05 -0.11857E-05 1372 0.224E-03
440 T= 1427. E= -.14729366E+04 F= -.15641763E+04 E0= -.15641520E+04 EK= 0.52932E+02 SP= 0.38E+02 SK= 0.42E-03
Information: wavefunction orthogonal band 1206 0.8901
Information: wavefunction orthogonal band 1208 0.8883
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156468883376E+04 -0.51257E+00 -0.14912E+00 2420 0.888E-01 0.677E-01
RMM: 2 -0.156483900741E+04 -0.15017E+00 -0.36411E-01 2843 0.334E-01 0.197E+00
RMM: 3 -0.156482618967E+04 0.12818E-01 -0.69129E-02 2645 0.145E-01 0.219E+00
RMM: 4 -0.156486505145E+04 -0.38862E-01 -0.47316E-02 2513 0.119E-01 0.273E+00
RMM: 5 -0.156478020137E+04 0.84850E-01 -0.20648E-02 2477 0.884E-02 0.190E+00
RMM: 6 -0.156474722151E+04 0.32980E-01 -0.85243E-03 2636 0.492E-02 0.102E+00
RMM: 7 -0.156472847150E+04 0.18750E-01 -0.55125E-03 2511 0.434E-02 0.488E-01
RMM: 8 -0.156473422243E+04 -0.57509E-02 -0.46982E-03 2618 0.358E-02 0.565E-01
RMM: 9 -0.156473318857E+04 0.10339E-02 -0.40949E-03 2683 0.306E-02 0.442E-01
RMM: 10 -0.156472554711E+04 0.76415E-02 -0.23229E-03 2592 0.269E-02 0.203E-01
RMM: 11 -0.156472574091E+04 -0.19380E-03 -0.12202E-03 2518 0.211E-02 0.201E-01
RMM: 12 -0.156472462109E+04 0.11198E-02 -0.48557E-04 2436 0.142E-02 0.968E-02
RMM: 13 -0.156472450181E+04 0.11928E-03 -0.15707E-04 2356 0.850E-03 0.586E-02
RMM: 14 -0.156472442910E+04 0.72712E-04 -0.60925E-05 2096 0.487E-03 0.377E-02
RMM: 15 -0.156472441879E+04 0.10305E-04 -0.25684E-05 1556 0.319E-03 0.230E-02
RMM: 16 -0.156472441898E+04 -0.18295E-06 -0.11344E-05 1377 0.213E-03
441 T= 1443. E= -.14729381E+04 F= -.15647244E+04 E0= -.15647032E+04 EK= 0.53543E+02 SP= 0.38E+02 SK= 0.32E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156518666795E+04 -0.46225E+00 -0.15761E+00 2420 0.908E-01 0.682E-01
RMM: 2 -0.156522952610E+04 -0.42858E-01 -0.36689E-01 2866 0.339E-01 0.783E-01
RMM: 3 -0.156602606016E+04 -0.79653E+00 -0.90158E-02 2567 0.164E-01 0.646E+00
RMM: 4 -0.156554205754E+04 0.48400E+00 -0.50203E-02 2470 0.130E-01 0.373E+00
RMM: 5 -0.156526817451E+04 0.27388E+00 -0.22920E-02 2509 0.950E-02 0.153E+00
RMM: 6 -0.156526994317E+04 -0.17687E-02 -0.15118E-02 2594 0.654E-02 0.956E-01
RMM: 7 -0.156522756643E+04 0.42377E-01 -0.77542E-03 2514 0.476E-02 0.515E-01
RMM: 8 -0.156522791735E+04 -0.35091E-03 -0.40158E-03 2511 0.374E-02 0.462E-01
RMM: 9 -0.156523521196E+04 -0.72946E-02 -0.32740E-03 2603 0.286E-02 0.586E-01
RMM: 10 -0.156522502095E+04 0.10191E-01 -0.17066E-03 2512 0.242E-02 0.255E-01
RMM: 11 -0.156522554486E+04 -0.52392E-03 -0.18013E-03 2657 0.224E-02 0.241E-01
RMM: 12 -0.156522426136E+04 0.12835E-02 -0.82012E-04 2494 0.178E-02 0.134E-01
RMM: 13 -0.156522395362E+04 0.30774E-03 -0.27485E-04 2410 0.114E-02 0.837E-02
RMM: 14 -0.156522390183E+04 0.51793E-04 -0.86853E-05 2312 0.599E-03 0.613E-02
RMM: 15 -0.156522387332E+04 0.28502E-04 -0.35834E-05 1675 0.359E-03 0.359E-02
RMM: 16 -0.156522386391E+04 0.94100E-05 -0.15053E-05 1406 0.236E-03
442 T= 1460. E= -.14729374E+04 F= -.15652239E+04 E0= -.15652043E+04 EK= 0.54159E+02 SP= 0.38E+02 SK= 0.69E-02
Information: wavefunction orthogonal band 1210 0.8998
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156571513131E+04 -0.49126E+00 -0.15427E+00 2420 0.905E-01 0.640E-01
RMM: 2 -0.156579092432E+04 -0.75793E-01 -0.34736E-01 2843 0.333E-01 0.149E+00
RMM: 3 -0.156596077764E+04 -0.16985E+00 -0.66624E-02 2696 0.141E-01 0.352E+00
RMM: 4 -0.156624978699E+04 -0.28901E+00 -0.47300E-02 2515 0.121E-01 0.480E+00
RMM: 5 -0.156579652633E+04 0.45326E+00 -0.25649E-02 2489 0.963E-02 0.126E+00
RMM: 6 -0.156576403119E+04 0.32495E-01 -0.11053E-02 2519 0.638E-02 0.619E-01
RMM: 7 -0.156576165256E+04 0.23786E-02 -0.63630E-03 2566 0.411E-02 0.558E-01
RMM: 8 -0.156576479232E+04 -0.31398E-02 -0.52922E-03 2588 0.377E-02 0.800E-01
RMM: 9 -0.156575170244E+04 0.13090E-01 -0.27613E-03 2512 0.309E-02 0.317E-01
RMM: 10 -0.156575173497E+04 -0.32529E-04 -0.15470E-03 2507 0.242E-02 0.245E-01
RMM: 11 -0.156575140924E+04 0.32573E-03 -0.14073E-03 2609 0.211E-02 0.192E-01
RMM: 12 -0.156575063385E+04 0.77539E-03 -0.62496E-04 2469 0.156E-02 0.105E-01
RMM: 13 -0.156575027726E+04 0.35659E-03 -0.20852E-04 2400 0.979E-03 0.606E-02
RMM: 14 -0.156575024452E+04 0.32740E-04 -0.64789E-05 2126 0.522E-03 0.486E-02
RMM: 15 -0.156575022192E+04 0.22603E-04 -0.27521E-05 1604 0.309E-03 0.313E-02
RMM: 16 -0.156575021147E+04 0.10445E-04 -0.11644E-05 1378 0.205E-03 0.173E-02
RMM: 17 -0.156575020622E+04 0.52549E-05 -0.62865E-06 1372 0.160E-03
443 T= 1478. E= -.14729324E+04 F= -.15657502E+04 E0= -.15657322E+04 EK= 0.54843E+02 SP= 0.38E+02 SK= 0.10E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156633179026E+04 -0.58158E+00 -0.14898E+00 2420 0.883E-01 0.636E-01
RMM: 2 -0.156647638933E+04 -0.14460E+00 -0.36975E-01 2861 0.331E-01 0.201E+00
RMM: 3 -0.156645209415E+04 0.24295E-01 -0.65296E-02 2613 0.143E-01 0.193E+00
RMM: 4 -0.156649472635E+04 -0.42632E-01 -0.41081E-02 2534 0.112E-01 0.298E+00
RMM: 5 -0.156659361833E+04 -0.98892E-01 -0.23627E-02 2525 0.875E-02 0.326E+00
RMM: 6 -0.156638011962E+04 0.21350E+00 -0.10712E-02 2475 0.641E-02 0.680E-01
RMM: 7 -0.156637097087E+04 0.91487E-02 -0.54903E-03 2515 0.469E-02 0.400E-01
RMM: 8 -0.156637129944E+04 -0.32857E-03 -0.28725E-03 2543 0.311E-02 0.311E-01
RMM: 9 -0.156637433471E+04 -0.30353E-02 -0.28738E-03 2646 0.271E-02 0.400E-01
RMM: 10 -0.156637117880E+04 0.31559E-02 -0.16753E-03 2579 0.214E-02 0.328E-01
RMM: 11 -0.156636979294E+04 0.13859E-02 -0.12286E-03 2591 0.201E-02 0.223E-01
RMM: 12 -0.156636870856E+04 0.10844E-02 -0.52032E-04 2453 0.151E-02 0.901E-02
RMM: 13 -0.156636864606E+04 0.62499E-04 -0.17866E-04 2375 0.899E-03 0.594E-02
RMM: 14 -0.156636858890E+04 0.57156E-04 -0.66473E-05 2141 0.518E-03 0.405E-02
RMM: 15 -0.156636857268E+04 0.16227E-04 -0.25370E-05 1560 0.316E-03 0.240E-02
RMM: 16 -0.156636857150E+04 0.11801E-05 -0.11176E-05 1375 0.212E-03
444 T= 1499. E= -.14729477E+04 F= -.15663686E+04 E0= -.15663507E+04 EK= 0.55621E+02 SP= 0.38E+02 SK= 0.11E-01
Information: wavefunction orthogonal band 1209 0.8915
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156684428139E+04 -0.47571E+00 -0.14348E+00 2420 0.873E-01 0.671E-01
RMM: 2 -0.156693595316E+04 -0.91672E-01 -0.33794E-01 2865 0.326E-01 0.155E+00
RMM: 3 -0.156704667406E+04 -0.11072E+00 -0.65711E-02 2603 0.143E-01 0.261E+00
RMM: 4 -0.156734929325E+04 -0.30262E+00 -0.40257E-02 2514 0.111E-01 0.528E+00
RMM: 5 -0.156689120408E+04 0.45809E+00 -0.18491E-02 2497 0.850E-02 0.972E-01
RMM: 6 -0.156688413107E+04 0.70730E-02 -0.89407E-03 2495 0.634E-02 0.576E-01
RMM: 7 -0.156689204811E+04 -0.79170E-02 -0.57421E-03 2579 0.384E-02 0.640E-01
RMM: 8 -0.156688004455E+04 0.12004E-01 -0.28076E-03 2502 0.301E-02 0.293E-01
RMM: 9 -0.156688526209E+04 -0.52175E-02 -0.24004E-03 2625 0.255E-02 0.372E-01
RMM: 10 -0.156688154413E+04 0.37180E-02 -0.16933E-03 2617 0.203E-02 0.281E-01
RMM: 11 -0.156687917875E+04 0.23654E-02 -0.85077E-04 2505 0.184E-02 0.173E-01
RMM: 12 -0.156687884668E+04 0.33207E-03 -0.39614E-04 2447 0.133E-02 0.926E-02
RMM: 13 -0.156687873512E+04 0.11156E-03 -0.15167E-04 2348 0.818E-03 0.516E-02
RMM: 14 -0.156687868451E+04 0.50612E-04 -0.66719E-05 2139 0.483E-03 0.431E-02
RMM: 15 -0.156687865303E+04 0.31476E-04 -0.24389E-05 1565 0.317E-03 0.218E-02
RMM: 16 -0.156687864973E+04 0.33058E-05 -0.10560E-05 1371 0.201E-03
445 T= 1517. E= -.14729661E+04 F= -.15668786E+04 E0= -.15668597E+04 EK= 0.56290E+02 SP= 0.38E+02 SK= 0.10E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156703301116E+04 -0.15436E+00 -0.15699E+00 2420 0.920E-01 0.713E-01
RMM: 2 -0.156715039753E+04 -0.11739E+00 -0.33782E-01 2848 0.340E-01 0.175E+00
RMM: 3 -0.156726460692E+04 -0.11421E+00 -0.71965E-02 2656 0.146E-01 0.324E+00
RMM: 4 -0.156793882825E+04 -0.67422E+00 -0.73516E-02 2554 0.142E-01 0.689E+00
RMM: 5 -0.156721833341E+04 0.72049E+00 -0.53457E-02 2554 0.131E-01 0.202E+00
RMM: 6 -0.156707756114E+04 0.14077E+00 -0.16917E-02 2455 0.851E-02 0.662E-01
RMM: 7 -0.156707108909E+04 0.64720E-02 -0.67975E-03 2504 0.514E-02 0.504E-01
RMM: 8 -0.156707905314E+04 -0.79640E-02 -0.48454E-03 2570 0.369E-02 0.632E-01
RMM: 9 -0.156707010681E+04 0.89463E-02 -0.26812E-03 2521 0.282E-02 0.338E-01
RMM: 10 -0.156706914573E+04 0.96108E-03 -0.19048E-03 2577 0.242E-02 0.263E-01
RMM: 11 -0.156706875539E+04 0.39034E-03 -0.11291E-03 2498 0.208E-02 0.203E-01
RMM: 12 -0.156706774581E+04 0.10096E-02 -0.49742E-04 2440 0.152E-02 0.127E-01
RMM: 13 -0.156706762936E+04 0.11645E-03 -0.21097E-04 2386 0.968E-03 0.747E-02
RMM: 14 -0.156706752707E+04 0.10229E-03 -0.90354E-05 2323 0.614E-03 0.456E-02
RMM: 15 -0.156706750189E+04 0.25179E-04 -0.38282E-05 1724 0.384E-03 0.208E-02
RMM: 16 -0.156706750200E+04 -0.11403E-06 -0.16393E-05 1396 0.250E-03
446 T= 1527. E= -.14729556E+04 F= -.15670675E+04 E0= -.15670487E+04 EK= 0.56653E+02 SP= 0.37E+02 SK= 0.80E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156695815423E+04 0.10935E+00 -0.16554E+00 2420 0.937E-01 0.703E-01
RMM: 2 -0.156717024222E+04 -0.21209E+00 -0.37357E-01 2848 0.352E-01 0.250E+00
RMM: 3 -0.156707058957E+04 0.99653E-01 -0.77529E-02 2618 0.154E-01 0.185E+00
RMM: 4 -0.156717901335E+04 -0.10842E+00 -0.41044E-02 2544 0.114E-01 0.320E+00
RMM: 5 -0.156714421453E+04 0.34799E-01 -0.21203E-02 2544 0.808E-02 0.295E+00
RMM: 6 -0.156700382700E+04 0.14039E+00 -0.11319E-02 2492 0.670E-02 0.542E-01
RMM: 7 -0.156700339014E+04 0.43686E-03 -0.62213E-03 2602 0.436E-02 0.434E-01
RMM: 8 -0.156702100211E+04 -0.17612E-01 -0.62918E-03 2673 0.359E-02 0.688E-01
RMM: 9 -0.156699838479E+04 0.22617E-01 -0.35646E-03 2575 0.321E-02 0.334E-01
RMM: 10 -0.156699776528E+04 0.61951E-03 -0.17043E-03 2502 0.255E-02 0.235E-01
RMM: 11 -0.156699789491E+04 -0.12963E-03 -0.10160E-03 2512 0.193E-02 0.191E-01
RMM: 12 -0.156699746636E+04 0.42855E-03 -0.53656E-04 2496 0.139E-02 0.125E-01
RMM: 13 -0.156699695807E+04 0.50828E-03 -0.18462E-04 2386 0.926E-03 0.522E-02
RMM: 14 -0.156699696183E+04 -0.37532E-05 -0.76629E-05 2236 0.544E-03
447 T= 1529. E= -.14729444E+04 F= -.15669970E+04 E0= -.15669809E+04 EK= 0.56732E+02 SP= 0.37E+02 SK= 0.55E-02
Information: wavefunction orthogonal band 1210 0.8862
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156674988046E+04 0.24708E+00 -0.15805E+00 2420 0.908E-01 0.651E-01
RMM: 2 -0.156697220270E+04 -0.22232E+00 -0.38030E-01 2863 0.345E-01 0.282E+00
RMM: 3 -0.156685926053E+04 0.11294E+00 -0.73070E-02 2607 0.151E-01 0.197E+00
RMM: 4 -0.156776825704E+04 -0.90900E+00 -0.75370E-02 2584 0.136E-01 0.670E+00
RMM: 5 -0.156685208759E+04 0.91617E+00 -0.44743E-02 2534 0.124E-01 0.173E+00
RMM: 6 -0.156679891188E+04 0.53176E-01 -0.16544E-02 2481 0.816E-02 0.564E-01
RMM: 7 -0.156679838059E+04 0.53129E-03 -0.70487E-03 2535 0.473E-02 0.625E-01
RMM: 8 -0.156680885128E+04 -0.10471E-01 -0.66650E-03 2641 0.383E-02 0.642E-01
RMM: 9 -0.156679235678E+04 0.16494E-01 -0.28902E-03 2518 0.286E-02 0.273E-01
RMM: 10 -0.156679070154E+04 0.16552E-02 -0.15889E-03 2511 0.244E-02 0.198E-01
RMM: 11 -0.156679138676E+04 -0.68522E-03 -0.99632E-04 2514 0.186E-02 0.192E-01
RMM: 12 -0.156679010926E+04 0.12775E-02 -0.45060E-04 2459 0.139E-02 0.857E-02
RMM: 13 -0.156678997784E+04 0.13142E-03 -0.17164E-04 2410 0.852E-03 0.554E-02
RMM: 14 -0.156678995348E+04 0.24367E-04 -0.81348E-05 2217 0.512E-03 0.466E-02
RMM: 15 -0.156678992973E+04 0.23746E-04 -0.30241E-05 1647 0.338E-03 0.246E-02
RMM: 16 -0.156678992615E+04 0.35779E-05 -0.12322E-05 1370 0.220E-03
448 T= 1527. E= -.14729408E+04 F= -.15667899E+04 E0= -.15667761E+04 EK= 0.56639E+02 SP= 0.37E+02 SK= 0.34E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156644960872E+04 0.34032E+00 -0.16187E+00 2420 0.902E-01 0.639E-01
RMM: 2 -0.156668706901E+04 -0.23746E+00 -0.41638E-01 2893 0.346E-01 0.310E+00
RMM: 3 -0.156655116334E+04 0.13591E+00 -0.70113E-02 2639 0.148E-01 0.204E+00
RMM: 4 -0.156719255426E+04 -0.64139E+00 -0.69412E-02 2589 0.131E-01 0.536E+00
RMM: 5 -0.156659707607E+04 0.59548E+00 -0.44327E-02 2550 0.116E-01 0.164E+00
RMM: 6 -0.156650017757E+04 0.96898E-01 -0.14738E-02 2473 0.753E-02 0.634E-01
RMM: 7 -0.156649644046E+04 0.37371E-02 -0.67874E-03 2587 0.450E-02 0.397E-01
RMM: 8 -0.156651373239E+04 -0.17292E-01 -0.53753E-03 2569 0.369E-02 0.820E-01
RMM: 9 -0.156649416800E+04 0.19564E-01 -0.29186E-03 2516 0.313E-02 0.297E-01
RMM: 10 -0.156649351307E+04 0.65492E-03 -0.13577E-03 2462 0.241E-02 0.226E-01
RMM: 11 -0.156649336279E+04 0.15028E-03 -0.95781E-04 2478 0.197E-02 0.174E-01
RMM: 12 -0.156649302928E+04 0.33351E-03 -0.43822E-04 2425 0.143E-02 0.931E-02
RMM: 13 -0.156649287616E+04 0.15312E-03 -0.16878E-04 2424 0.828E-03 0.526E-02
RMM: 14 -0.156649281940E+04 0.56752E-04 -0.69062E-05 2106 0.478E-03 0.339E-02
RMM: 15 -0.156649281822E+04 0.11870E-05 -0.27289E-05 1634 0.318E-03
449 T= 1521. E= -.14729425E+04 F= -.15664928E+04 E0= -.15664761E+04 EK= 0.56426E+02 SP= 0.37E+02 SK= 0.20E-02
Information: wavefunction orthogonal band 1202 0.8904
Information: wavefunction orthogonal band 1204 0.8975
Information: wavefunction orthogonal band 1208 0.8553
Information: wavefunction orthogonal band 1209 0.8983
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156607924580E+04 0.41357E+00 -0.15525E+00 2420 0.897E-01 0.648E-01
RMM: 2 -0.156641355168E+04 -0.33431E+00 -0.38870E-01 2874 0.339E-01 0.348E+00
RMM: 3 -0.156615613201E+04 0.25742E+00 -0.72043E-02 2589 0.152E-01 0.168E+00
RMM: 4 -0.156687082869E+04 -0.71470E+00 -0.65803E-02 2581 0.130E-01 0.615E+00
RMM: 5 -0.156621309613E+04 0.65773E+00 -0.43845E-02 2542 0.118E-01 0.171E+00
RMM: 6 -0.156612270824E+04 0.90388E-01 -0.13286E-02 2455 0.771E-02 0.483E-01
RMM: 7 -0.156612968844E+04 -0.69802E-02 -0.72747E-03 2597 0.458E-02 0.609E-01
RMM: 8 -0.156613116130E+04 -0.14729E-02 -0.52566E-03 2551 0.375E-02 0.658E-01
RMM: 9 -0.156611910074E+04 0.12061E-01 -0.27341E-03 2512 0.312E-02 0.336E-01
RMM: 10 -0.156611775482E+04 0.13459E-02 -0.14201E-03 2484 0.243E-02 0.183E-01
RMM: 11 -0.156611766766E+04 0.87159E-04 -0.79488E-04 2425 0.186E-02 0.150E-01
RMM: 12 -0.156611753478E+04 0.13288E-03 -0.34426E-04 2415 0.130E-02 0.921E-02
RMM: 13 -0.156611741014E+04 0.12463E-03 -0.14923E-04 2462 0.710E-03 0.494E-02
RMM: 14 -0.156611739090E+04 0.19240E-04 -0.53195E-05 1929 0.450E-03 0.347E-02
RMM: 15 -0.156611737370E+04 0.17205E-04 -0.23885E-05 1552 0.302E-03 0.236E-02
RMM: 16 -0.156611737142E+04 0.22816E-05 -0.11082E-05 1369 0.207E-03
450 T= 1513. E= -.14729363E+04 F= -.15661174E+04 E0= -.15660944E+04 EK= 0.56123E+02 SP= 0.37E+02 SK= 0.13E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156566723924E+04 0.45013E+00 -0.16188E+00 2420 0.912E-01 0.657E-01
RMM: 2 -0.156605229085E+04 -0.38505E+00 -0.41321E-01 2878 0.347E-01 0.352E+00
RMM: 3 -0.156574430931E+04 0.30798E+00 -0.78079E-02 2550 0.160E-01 0.151E+00
RMM: 4 -0.156593174545E+04 -0.18744E+00 -0.60038E-02 2651 0.123E-01 0.224E+00
RMM: 5 -0.156609579858E+04 -0.16405E+00 -0.34584E-02 2540 0.948E-02 0.514E+00
RMM: 6 -0.156571806053E+04 0.37774E+00 -0.23727E-02 2532 0.907E-02 0.756E-01
RMM: 7 -0.156571632239E+04 0.17381E-02 -0.77903E-03 2480 0.582E-02 0.651E-01
RMM: 8 -0.156571999258E+04 -0.36702E-02 -0.59531E-03 2605 0.386E-02 0.639E-01
RMM: 9 -0.156570835816E+04 0.11634E-01 -0.29573E-03 2488 0.333E-02 0.298E-01
RMM: 10 -0.156570817825E+04 0.17991E-03 -0.20868E-03 2564 0.265E-02 0.215E-01
RMM: 11 -0.156570770299E+04 0.47525E-03 -0.11655E-03 2507 0.207E-02 0.217E-01
RMM: 12 -0.156570688329E+04 0.81971E-03 -0.55079E-04 2450 0.157E-02 0.102E-01
RMM: 13 -0.156570674151E+04 0.14177E-03 -0.18514E-04 2397 0.919E-03 0.597E-02
RMM: 14 -0.156570670154E+04 0.39970E-04 -0.77558E-05 2205 0.519E-03 0.456E-02
RMM: 15 -0.156570667176E+04 0.29786E-04 -0.34281E-05 1690 0.341E-03 0.271E-02
RMM: 16 -0.156570666562E+04 0.61361E-05 -0.13240E-05 1376 0.230E-03
451 T= 1503. E= -.14729390E+04 F= -.15657067E+04 E0= -.15656786E+04 EK= 0.55764E+02 SP= 0.37E+02 SK= 0.99E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156520595047E+04 0.50072E+00 -0.16291E+00 2420 0.906E-01 0.660E-01
RMM: 2 -0.156540958186E+04 -0.20363E+00 -0.41699E-01 2893 0.345E-01 0.257E+00
RMM: 3 -0.156530231661E+04 0.10727E+00 -0.69942E-02 2611 0.150E-01 0.177E+00
RMM: 4 -0.156625007225E+04 -0.94776E+00 -0.74465E-02 2571 0.137E-01 0.715E+00
RMM: 5 -0.156530597416E+04 0.94410E+00 -0.40528E-02 2508 0.119E-01 0.166E+00
RMM: 6 -0.156525455439E+04 0.51420E-01 -0.14611E-02 2484 0.817E-02 0.566E-01
RMM: 7 -0.156525282570E+04 0.17287E-02 -0.65771E-03 2554 0.460E-02 0.496E-01
RMM: 8 -0.156526009143E+04 -0.72657E-02 -0.52221E-03 2598 0.374E-02 0.549E-01
RMM: 9 -0.156525700626E+04 0.30852E-02 -0.36554E-03 2598 0.302E-02 0.448E-01
RMM: 10 -0.156524878933E+04 0.82169E-02 -0.16347E-03 2482 0.249E-02 0.230E-01
RMM: 11 -0.156524848667E+04 0.30266E-03 -0.98616E-04 2481 0.203E-02 0.177E-01
RMM: 12 -0.156524823267E+04 0.25399E-03 -0.44817E-04 2424 0.146E-02 0.102E-01
RMM: 13 -0.156524816369E+04 0.68981E-04 -0.15694E-04 2352 0.865E-03 0.640E-02
RMM: 14 -0.156524811277E+04 0.50920E-04 -0.63427E-05 2069 0.480E-03 0.426E-02
RMM: 15 -0.156524809349E+04 0.19277E-04 -0.24384E-05 1564 0.308E-03 0.253E-02
RMM: 16 -0.156524809060E+04 0.28970E-05 -0.10849E-05 1370 0.207E-03
452 T= 1492. E= -.14729451E+04 F= -.15652481E+04 E0= -.15652179E+04 EK= 0.55349E+02 SP= 0.37E+02 SK= 0.11E-02
Information: wavefunction orthogonal band 1210 0.8808
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156460272693E+04 0.64537E+00 -0.16283E+00 2420 0.897E-01 0.626E-01
RMM: 2 -0.156465343344E+04 -0.50707E-01 -0.41179E-01 2906 0.344E-01 0.736E-01
RMM: 3 -0.156525775166E+04 -0.60432E+00 -0.81869E-02 2590 0.156E-01 0.567E+00
RMM: 4 -0.156491330691E+04 0.34444E+00 -0.49539E-02 2490 0.131E-01 0.366E+00
RMM: 5 -0.156476139825E+04 0.15191E+00 -0.26241E-02 2504 0.973E-02 0.177E+00
RMM: 6 -0.156465958666E+04 0.10181E+00 -0.14304E-02 2549 0.662E-02 0.653E-01
RMM: 7 -0.156464790676E+04 0.11680E-01 -0.55211E-03 2489 0.453E-02 0.419E-01
RMM: 8 -0.156464755377E+04 0.35299E-03 -0.26403E-03 2501 0.309E-02 0.342E-01
RMM: 9 -0.156464739949E+04 0.15428E-03 -0.16601E-03 2504 0.245E-02 0.248E-01
RMM: 10 -0.156464723536E+04 0.16413E-03 -0.11832E-03 2521 0.208E-02 0.247E-01
RMM: 11 -0.156465107754E+04 -0.38422E-02 -0.15120E-03 2723 0.198E-02 0.411E-01
RMM: 12 -0.156464634403E+04 0.47335E-02 -0.10027E-03 2639 0.174E-02 0.130E-01
RMM: 13 -0.156464593162E+04 0.41242E-03 -0.24813E-04 2429 0.104E-02 0.674E-02
RMM: 14 -0.156464588503E+04 0.46586E-04 -0.83815E-05 2266 0.564E-03 0.514E-02
RMM: 15 -0.156464587007E+04 0.14957E-04 -0.34647E-05 1681 0.348E-03 0.307E-02
RMM: 16 -0.156464586804E+04 0.20308E-05 -0.15631E-05 1406 0.242E-03
453 T= 1477. E= -.14729488E+04 F= -.15646459E+04 E0= -.15646166E+04 EK= 0.54801E+02 SP= 0.37E+02 SK= 0.17E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156381591453E+04 0.82996E+00 -0.17345E+00 2420 0.937E-01 0.637E-01
RMM: 2 -0.156385929666E+04 -0.43382E-01 -0.40658E-01 2884 0.356E-01 0.716E-01
RMM: 3 -0.156465966633E+04 -0.80037E+00 -0.93246E-02 2598 0.166E-01 0.680E+00
RMM: 4 -0.156395636387E+04 0.70330E+00 -0.41896E-02 2456 0.126E-01 0.208E+00
RMM: 5 -0.156387850223E+04 0.77862E-01 -0.17224E-02 2583 0.818E-02 0.978E-01
RMM: 6 -0.156388378674E+04 -0.52845E-02 -0.98802E-03 2564 0.540E-02 0.673E-01
RMM: 7 -0.156386542738E+04 0.18359E-01 -0.59761E-03 2533 0.393E-02 0.551E-01
RMM: 8 -0.156385974645E+04 0.56809E-02 -0.25096E-03 2453 0.318E-02 0.290E-01
RMM: 9 -0.156385957893E+04 0.16752E-03 -0.15019E-03 2481 0.245E-02 0.254E-01
RMM: 10 -0.156385933264E+04 0.24629E-03 -0.15025E-03 2603 0.225E-02 0.225E-01
RMM: 11 -0.156386056094E+04 -0.12283E-02 -0.10436E-03 2549 0.191E-02 0.273E-01
RMM: 12 -0.156385858426E+04 0.19767E-02 -0.44457E-04 2478 0.124E-02 0.150E-01
RMM: 13 -0.156385823440E+04 0.34986E-03 -0.18148E-04 2347 0.898E-03 0.541E-02
RMM: 14 -0.156385820757E+04 0.26831E-04 -0.66457E-05 2091 0.497E-03 0.339E-02
RMM: 15 -0.156385820070E+04 0.68672E-05 -0.25827E-05 1583 0.306E-03
454 T= 1458. E= -.14729332E+04 F= -.15638582E+04 E0= -.15638323E+04 EK= 0.54106E+02 SP= 0.37E+02 SK= 0.35E-02
Information: wavefunction orthogonal band 1209 0.8956
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156308114008E+04 0.77707E+00 -0.17779E+00 2421 0.965E-01 0.692E-01
RMM: 2 -0.156317236124E+04 -0.91221E-01 -0.40280E-01 2860 0.362E-01 0.168E+00
RMM: 3 -0.156335602010E+04 -0.18366E+00 -0.79043E-02 2661 0.155E-01 0.373E+00
RMM: 4 -0.156400978195E+04 -0.65376E+00 -0.69535E-02 2541 0.137E-01 0.588E+00
RMM: 5 -0.156315475945E+04 0.85502E+00 -0.38390E-02 2508 0.117E-01 0.147E+00
RMM: 6 -0.156313921189E+04 0.15548E-01 -0.16859E-02 2509 0.803E-02 0.910E-01
RMM: 7 -0.156312637596E+04 0.12836E-01 -0.56364E-03 2481 0.463E-02 0.477E-01
RMM: 8 -0.156314624228E+04 -0.19866E-01 -0.65982E-03 2634 0.396E-02 0.715E-01
RMM: 9 -0.156312568172E+04 0.20561E-01 -0.41641E-03 2610 0.326E-02 0.314E-01
RMM: 10 -0.156312352235E+04 0.21594E-02 -0.16204E-03 2462 0.261E-02 0.237E-01
RMM: 11 -0.156312325090E+04 0.27145E-03 -0.97663E-04 2447 0.207E-02 0.170E-01
RMM: 12 -0.156312293007E+04 0.32083E-03 -0.44985E-04 2421 0.149E-02 0.908E-02
RMM: 13 -0.156312285151E+04 0.78562E-04 -0.14496E-04 2359 0.830E-03 0.591E-02
RMM: 14 -0.156312283511E+04 0.16401E-04 -0.65127E-05 2082 0.469E-03 0.400E-02
RMM: 15 -0.156312281911E+04 0.15997E-04 -0.24832E-05 1559 0.307E-03 0.283E-02
RMM: 16 -0.156312280855E+04 0.10557E-04 -0.12478E-05 1369 0.220E-03 0.170E-02
RMM: 17 -0.156312280476E+04 0.37915E-05 -0.66629E-06 1369 0.162E-03
455 T= 1442. E= -.14729121E+04 F= -.15631228E+04 E0= -.15631015E+04 EK= 0.53504E+02 SP= 0.37E+02 SK= 0.75E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156271275069E+04 0.41006E+00 -0.17995E+00 2420 0.959E-01 0.672E-01
RMM: 2 -0.156277139134E+04 -0.58641E-01 -0.42655E-01 2878 0.363E-01 0.790E-01
RMM: 3 -0.156349846691E+04 -0.72708E+00 -0.10422E-01 2653 0.169E-01 0.594E+00
RMM: 4 -0.156301478015E+04 0.48369E+00 -0.53892E-02 2494 0.135E-01 0.338E+00
RMM: 5 -0.156296775428E+04 0.47026E-01 -0.37427E-02 2533 0.111E-01 0.318E+00
RMM: 6 -0.156277456330E+04 0.19319E+00 -0.22456E-02 2531 0.854E-02 0.838E-01
RMM: 7 -0.156276051600E+04 0.14047E-01 -0.59813E-03 2455 0.529E-02 0.439E-01
RMM: 8 -0.156276619269E+04 -0.56767E-02 -0.45767E-03 2631 0.352E-02 0.522E-01
RMM: 9 -0.156276251420E+04 0.36785E-02 -0.25444E-03 2512 0.273E-02 0.426E-01
RMM: 10 -0.156275893238E+04 0.35818E-02 -0.17360E-03 2515 0.260E-02 0.241E-01
RMM: 11 -0.156275908741E+04 -0.15502E-03 -0.11565E-03 2493 0.220E-02 0.227E-01
RMM: 12 -0.156275840551E+04 0.68190E-03 -0.55734E-04 2434 0.166E-02 0.916E-02
RMM: 13 -0.156275833820E+04 0.67306E-04 -0.20089E-04 2391 0.951E-03 0.699E-02
RMM: 14 -0.156275830253E+04 0.35678E-04 -0.78973E-05 2296 0.572E-03 0.426E-02
RMM: 15 -0.156275828412E+04 0.18410E-04 -0.43303E-05 1765 0.385E-03 0.280E-02
RMM: 16 -0.156275827823E+04 0.58824E-05 -0.20770E-05 1456 0.284E-03
456 T= 1437. E= -.14728983E+04 F= -.15627583E+04 E0= -.15627416E+04 EK= 0.53317E+02 SP= 0.37E+02 SK= 0.14E-01
Information: wavefunction orthogonal band 1205 0.8968
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156292137190E+04 -0.16309E+00 -0.18044E+00 2421 0.971E-01 0.734E-01
RMM: 2 -0.156297457124E+04 -0.53199E-01 -0.41508E-01 2877 0.358E-01 0.892E-01
RMM: 3 -0.156378375200E+04 -0.80918E+00 -0.10011E-01 2585 0.173E-01 0.700E+00
RMM: 4 -0.156350159414E+04 0.28216E+00 -0.66171E-02 2498 0.146E-01 0.402E+00
RMM: 5 -0.156303286659E+04 0.46873E+00 -0.30982E-02 2490 0.108E-01 0.211E+00
RMM: 6 -0.156296959139E+04 0.63275E-01 -0.15526E-02 2499 0.752E-02 0.651E-01
RMM: 7 -0.156297416371E+04 -0.45723E-02 -0.88459E-03 2575 0.520E-02 0.604E-01
RMM: 8 -0.156298709559E+04 -0.12932E-01 -0.74947E-03 2627 0.419E-02 0.731E-01
RMM: 9 -0.156296609696E+04 0.20999E-01 -0.35181E-03 2526 0.328E-02 0.302E-01
RMM: 10 -0.156296528879E+04 0.80817E-03 -0.16602E-03 2466 0.260E-02 0.228E-01
RMM: 11 -0.156296533398E+04 -0.45187E-04 -0.12650E-03 2516 0.226E-02 0.207E-01
RMM: 12 -0.156296483858E+04 0.49539E-03 -0.60414E-04 2441 0.167E-02 0.112E-01
RMM: 13 -0.156296468392E+04 0.15467E-03 -0.20851E-04 2403 0.993E-03 0.631E-02
RMM: 14 -0.156296467208E+04 0.11832E-04 -0.99597E-05 2376 0.543E-03 0.462E-02
RMM: 15 -0.156296465291E+04 0.19172E-04 -0.31193E-05 1666 0.350E-03 0.268E-02
RMM: 16 -0.156296464015E+04 0.12762E-04 -0.16501E-05 1396 0.256E-03 0.197E-02
RMM: 17 -0.156296463617E+04 0.39797E-05 -0.89802E-06 1369 0.188E-03
457 T= 1448. E= -.14729089E+04 F= -.15629646E+04 E0= -.15629508E+04 EK= 0.53731E+02 SP= 0.36E+02 SK= 0.23E-01
Information: wavefunction orthogonal band 1209 0.8993
Information: wavefunction orthogonal band 1210 0.8977
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156355231460E+04 -0.58767E+00 -0.16810E+00 2421 0.941E-01 0.724E-01
RMM: 2 -0.156359594684E+04 -0.43632E-01 -0.39363E-01 2877 0.343E-01 0.770E-01
RMM: 3 -0.156461021908E+04 -0.10143E+01 -0.10910E-01 2563 0.180E-01 0.805E+00
RMM: 4 -0.156392487605E+04 0.68534E+00 -0.64077E-02 2494 0.148E-01 0.312E+00
RMM: 5 -0.156365251507E+04 0.27236E+00 -0.26979E-02 2498 0.106E-01 0.185E+00
RMM: 6 -0.156361522903E+04 0.37286E-01 -0.15864E-02 2532 0.707E-02 0.943E-01
RMM: 7 -0.156359654454E+04 0.18684E-01 -0.66473E-03 2475 0.505E-02 0.505E-01
RMM: 8 -0.156359689862E+04 -0.35409E-03 -0.33961E-03 2518 0.342E-02 0.374E-01
RMM: 9 -0.156360030405E+04 -0.34054E-02 -0.24112E-03 2547 0.268E-02 0.419E-01
RMM: 10 -0.156359515187E+04 0.51522E-02 -0.14592E-03 2538 0.208E-02 0.279E-01
RMM: 11 -0.156359491969E+04 0.23217E-03 -0.13505E-03 2601 0.219E-02 0.208E-01
RMM: 12 -0.156359414789E+04 0.77180E-03 -0.70655E-04 2479 0.173E-02 0.127E-01
RMM: 13 -0.156359387973E+04 0.26816E-03 -0.23439E-04 2412 0.103E-02 0.690E-02
RMM: 14 -0.156359377977E+04 0.99958E-04 -0.84289E-05 2288 0.593E-03 0.400E-02
RMM: 15 -0.156359377614E+04 0.36319E-05 -0.41197E-05 1749 0.376E-03
458 T= 1471. E= -.14729569E+04 F= -.15635938E+04 E0= -.15635795E+04 EK= 0.54580E+02 SP= 0.36E+02 SK= 0.30E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156401358195E+04 -0.41980E+00 -0.16624E+00 2422 0.936E-01 0.767E-01
RMM: 2 -0.156409710049E+04 -0.83519E-01 -0.38951E-01 2875 0.343E-01 0.154E+00
RMM: 3 -0.156455010400E+04 -0.45300E+00 -0.85661E-02 2608 0.160E-01 0.550E+00
RMM: 4 -0.156446350429E+04 0.86600E-01 -0.70384E-02 2526 0.149E-01 0.496E+00
RMM: 5 -0.156422296352E+04 0.24054E+00 -0.45530E-02 2534 0.122E-01 0.217E+00
RMM: 6 -0.156407220925E+04 0.15075E+00 -0.17585E-02 2481 0.818E-02 0.797E-01
RMM: 7 -0.156405703825E+04 0.15171E-01 -0.66512E-03 2495 0.505E-02 0.412E-01
RMM: 8 -0.156407169919E+04 -0.14661E-01 -0.62235E-03 2620 0.389E-02 0.705E-01
RMM: 9 -0.156405688657E+04 0.14813E-01 -0.33931E-03 2547 0.313E-02 0.390E-01
RMM: 10 -0.156405487243E+04 0.20141E-02 -0.14510E-03 2459 0.250E-02 0.237E-01
RMM: 11 -0.156405487716E+04 -0.47292E-05 -0.10295E-03 2488 0.205E-02 0.220E-01
RMM: 12 -0.156405450345E+04 0.37371E-03 -0.57962E-04 2460 0.161E-02 0.132E-01
RMM: 13 -0.156405417892E+04 0.32453E-03 -0.21685E-04 2403 0.102E-02 0.686E-02
RMM: 14 -0.156405416437E+04 0.14556E-04 -0.88859E-05 2323 0.582E-03 0.594E-02
RMM: 15 -0.156405412062E+04 0.43746E-04 -0.36481E-05 1697 0.372E-03 0.305E-02
RMM: 16 -0.156405411445E+04 0.61756E-05 -0.19983E-05 1470 0.266E-03
459 T= 1491. E= -.14729863E+04 F= -.15640541E+04 E0= -.15640359E+04 EK= 0.55308E+02 SP= 0.36E+02 SK= 0.34E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156383917721E+04 0.21494E+00 -0.18265E+00 2420 0.977E-01 0.760E-01
RMM: 2 -0.156393457520E+04 -0.95398E-01 -0.41796E-01 2858 0.359E-01 0.152E+00
RMM: 3 -0.156421886675E+04 -0.28429E+00 -0.87014E-02 2589 0.165E-01 0.396E+00
RMM: 4 -0.156519663007E+04 -0.97776E+00 -0.92134E-02 2551 0.155E-01 0.897E+00
RMM: 5 -0.156389813525E+04 0.12985E+01 -0.51540E-02 2517 0.139E-01 0.110E+00
RMM: 6 -0.156390320370E+04 -0.50685E-02 -0.19017E-02 2517 0.916E-02 0.885E-01
RMM: 7 -0.156389353326E+04 0.96704E-02 -0.81805E-03 2546 0.499E-02 0.684E-01
RMM: 8 -0.156389295421E+04 0.57906E-03 -0.46530E-03 2497 0.394E-02 0.519E-01
RMM: 9 -0.156388866821E+04 0.42860E-02 -0.36512E-03 2587 0.303E-02 0.461E-01
RMM: 10 -0.156388268368E+04 0.59845E-02 -0.16313E-03 2472 0.252E-02 0.225E-01
RMM: 11 -0.156388342361E+04 -0.73993E-03 -0.12911E-03 2563 0.214E-02 0.223E-01
RMM: 12 -0.156388254948E+04 0.87412E-03 -0.67416E-04 2471 0.168E-02 0.108E-01
RMM: 13 -0.156388237161E+04 0.17787E-03 -0.26770E-04 2417 0.109E-02 0.731E-02
RMM: 14 -0.156388233310E+04 0.38515E-04 -0.11493E-04 2360 0.659E-03 0.738E-02
RMM: 15 -0.156388223861E+04 0.94486E-04 -0.42648E-05 1796 0.422E-03 0.277E-02
RMM: 16 -0.156388223601E+04 0.26038E-05 -0.21417E-05 1488 0.286E-03
460 T= 1495. E= -.14729812E+04 F= -.15638822E+04 E0= -.15638604E+04 EK= 0.55449E+02 SP= 0.35E+02 SK= 0.35E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156299229236E+04 0.88995E+00 -0.18315E+00 2420 0.963E-01 0.742E-01
RMM: 2 -0.156304164383E+04 -0.49351E-01 -0.45559E-01 2893 0.361E-01 0.598E-01
RMM: 3 -0.156400622424E+04 -0.96458E+00 -0.11599E-01 2604 0.182E-01 0.558E+00
RMM: 4 -0.156318266722E+04 0.82356E+00 -0.58730E-02 2465 0.141E-01 0.324E+00
RMM: 5 -0.156333021265E+04 -0.14755E+00 -0.36648E-02 2552 0.107E-01 0.441E+00
RMM: 6 -0.156305795129E+04 0.27226E+00 -0.20601E-02 2515 0.857E-02 0.101E+00
RMM: 7 -0.156304318082E+04 0.14770E-01 -0.76554E-03 2455 0.597E-02 0.498E-01
RMM: 8 -0.156305080877E+04 -0.76279E-02 -0.54698E-03 2573 0.391E-02 0.597E-01
RMM: 9 -0.156304749492E+04 0.33138E-02 -0.37432E-03 2571 0.317E-02 0.443E-01
RMM: 10 -0.156304120413E+04 0.62908E-02 -0.16633E-03 2475 0.244E-02 0.230E-01
RMM: 11 -0.156304099198E+04 0.21215E-03 -0.10725E-03 2480 0.210E-02 0.203E-01
RMM: 12 -0.156304055659E+04 0.43539E-03 -0.64185E-04 2468 0.168E-02 0.136E-01
RMM: 13 -0.156304034444E+04 0.21216E-03 -0.24809E-04 2412 0.106E-02 0.865E-02
RMM: 14 -0.156304021805E+04 0.12639E-03 -0.10925E-04 2393 0.637E-03 0.444E-02
RMM: 15 -0.156304020192E+04 0.16125E-04 -0.40202E-05 1768 0.385E-03 0.318E-02
RMM: 16 -0.156304019250E+04 0.94245E-05 -0.18010E-05 1430 0.264E-03
461 T= 1481. E= -.14729693E+04 F= -.15630402E+04 E0= -.15630191E+04 EK= 0.54930E+02 SP= 0.35E+02 SK= 0.38E-01
Information: wavefunction orthogonal band 1205 0.8897
Information: wavefunction orthogonal band 1210 0.8695
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156163838981E+04 0.14018E+01 -0.16740E+00 2420 0.917E-01 0.663E-01
RMM: 2 -0.156171328921E+04 -0.74899E-01 -0.42398E-01 2893 0.347E-01 0.142E+00
RMM: 3 -0.156198481536E+04 -0.27153E+00 -0.76025E-02 2656 0.151E-01 0.425E+00
RMM: 4 -0.156195854655E+04 0.26269E-01 -0.49073E-02 2505 0.127E-01 0.431E+00
RMM: 5 -0.156180963513E+04 0.14891E+00 -0.32339E-02 2515 0.105E-01 0.193E+00
RMM: 6 -0.156169722244E+04 0.11241E+00 -0.12028E-02 2490 0.679E-02 0.751E-01
RMM: 7 -0.156168634820E+04 0.10874E-01 -0.50461E-03 2496 0.437E-02 0.459E-01
RMM: 8 -0.156170275106E+04 -0.16403E-01 -0.51652E-03 2596 0.357E-02 0.722E-01
RMM: 9 -0.156168601156E+04 0.16740E-01 -0.34451E-03 2596 0.303E-02 0.301E-01
RMM: 10 -0.156168426085E+04 0.17507E-02 -0.12425E-03 2453 0.231E-02 0.218E-01
RMM: 11 -0.156168458732E+04 -0.32647E-03 -0.97562E-04 2498 0.199E-02 0.206E-01
RMM: 12 -0.156168386705E+04 0.72027E-03 -0.46489E-04 2432 0.150E-02 0.858E-02
RMM: 13 -0.156168377215E+04 0.94900E-04 -0.15225E-04 2360 0.834E-03 0.503E-02
RMM: 14 -0.156168376756E+04 0.45878E-05 -0.61793E-05 2034 0.447E-03
462 T= 1454. E= -.14729402E+04 F= -.15616838E+04 E0= -.15616689E+04 EK= 0.53927E+02 SP= 0.35E+02 SK= 0.45E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156007039421E+04 0.16134E+01 -0.16484E+00 2420 0.911E-01 0.662E-01
RMM: 2 -0.156013281022E+04 -0.62416E-01 -0.40511E-01 2892 0.344E-01 0.105E+00
RMM: 3 -0.156053908992E+04 -0.40628E+00 -0.80192E-02 2664 0.152E-01 0.482E+00
RMM: 4 -0.156053450815E+04 0.45818E-02 -0.53827E-02 2508 0.130E-01 0.433E+00
RMM: 5 -0.156019216640E+04 0.34234E+00 -0.30607E-02 2506 0.106E-01 0.209E+00
RMM: 6 -0.156012469292E+04 0.67473E-01 -0.15162E-02 2499 0.740E-02 0.713E-01
RMM: 7 -0.156011744010E+04 0.72528E-02 -0.55143E-03 2489 0.468E-02 0.503E-01
RMM: 8 -0.156013193769E+04 -0.14498E-01 -0.49635E-03 2571 0.360E-02 0.697E-01
RMM: 9 -0.156011617407E+04 0.15764E-01 -0.32585E-03 2584 0.297E-02 0.267E-01
RMM: 10 -0.156011457860E+04 0.15955E-02 -0.12980E-03 2460 0.230E-02 0.220E-01
RMM: 11 -0.156011416342E+04 0.41518E-03 -0.10252E-03 2509 0.197E-02 0.185E-01
RMM: 12 -0.156011363816E+04 0.52527E-03 -0.44232E-04 2429 0.146E-02 0.881E-02
RMM: 13 -0.156011350635E+04 0.13180E-03 -0.15004E-04 2376 0.779E-03 0.582E-02
RMM: 14 -0.156011347938E+04 0.26973E-04 -0.61002E-05 2062 0.477E-03 0.370E-02
RMM: 15 -0.156011345974E+04 0.19643E-04 -0.28289E-05 1631 0.318E-03 0.248E-02
RMM: 16 -0.156011345590E+04 0.38419E-05 -0.12888E-05 1371 0.224E-03
463 T= 1422. E= -.14728996E+04 F= -.15601135E+04 E0= -.15601082E+04 EK= 0.52756E+02 SP= 0.34E+02 SK= 0.61E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155876654044E+04 0.13469E+01 -0.16821E+00 2420 0.909E-01 0.624E-01
RMM: 2 -0.155888311420E+04 -0.11657E+00 -0.43302E-01 2900 0.347E-01 0.156E+00
RMM: 3 -0.155891862285E+04 -0.35509E-01 -0.69241E-02 2622 0.147E-01 0.217E+00
RMM: 4 -0.155935941194E+04 -0.44079E+00 -0.51435E-02 2518 0.122E-01 0.615E+00
RMM: 5 -0.155889093630E+04 0.46848E+00 -0.29826E-02 2512 0.101E-01 0.182E+00
RMM: 6 -0.155881825188E+04 0.72684E-01 -0.12349E-02 2475 0.747E-02 0.636E-01
RMM: 7 -0.155881540424E+04 0.28476E-02 -0.57470E-03 2559 0.448E-02 0.479E-01
RMM: 8 -0.155882772798E+04 -0.12324E-01 -0.52379E-03 2597 0.361E-02 0.627E-01
RMM: 9 -0.155881291361E+04 0.14814E-01 -0.29101E-03 2545 0.296E-02 0.321E-01
RMM: 10 -0.155881186996E+04 0.10437E-02 -0.14985E-03 2487 0.245E-02 0.230E-01
RMM: 11 -0.155881164829E+04 0.22167E-03 -0.88310E-04 2460 0.194E-02 0.145E-01
RMM: 12 -0.155881138249E+04 0.26580E-03 -0.45417E-04 2452 0.136E-02 0.117E-01
RMM: 13 -0.155881104392E+04 0.33857E-03 -0.15666E-04 2384 0.862E-03 0.500E-02
RMM: 14 -0.155881100389E+04 0.40030E-04 -0.60811E-05 2047 0.492E-03 0.336E-02
RMM: 15 -0.155881099602E+04 0.78673E-05 -0.25611E-05 1589 0.313E-03
464 T= 1399. E= -.14728580E+04 F= -.15588110E+04 E0= -.15588143E+04 EK= 0.51914E+02 SP= 0.34E+02 SK= 0.88E-01
Information: wavefunction orthogonal band 1209 0.8856
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155821971837E+04 0.59129E+00 -0.15661E+00 2420 0.870E-01 0.607E-01
RMM: 2 -0.155842432045E+04 -0.20460E+00 -0.43357E-01 2912 0.336E-01 0.234E+00
RMM: 3 -0.155832204895E+04 0.10227E+00 -0.67857E-02 2594 0.147E-01 0.189E+00
RMM: 4 -0.155878398721E+04 -0.46194E+00 -0.49926E-02 2583 0.116E-01 0.572E+00
RMM: 5 -0.155835201025E+04 0.43198E+00 -0.37108E-02 2547 0.108E-01 0.165E+00
RMM: 6 -0.155827068365E+04 0.81327E-01 -0.12059E-02 2461 0.741E-02 0.670E-01
RMM: 7 -0.155827155592E+04 -0.87227E-03 -0.65377E-03 2587 0.449E-02 0.429E-01
RMM: 8 -0.155828112857E+04 -0.95727E-02 -0.60004E-03 2619 0.376E-02 0.728E-01
RMM: 9 -0.155826483628E+04 0.16292E-01 -0.28365E-03 2511 0.318E-02 0.275E-01
RMM: 10 -0.155826472396E+04 0.11232E-03 -0.16779E-03 2527 0.241E-02 0.217E-01
RMM: 11 -0.155826394135E+04 0.78261E-03 -0.84675E-04 2448 0.190E-02 0.168E-01
RMM: 12 -0.155826357313E+04 0.36822E-03 -0.37343E-04 2421 0.136E-02 0.930E-02
RMM: 13 -0.155826350313E+04 0.69993E-04 -0.13935E-04 2351 0.783E-03 0.548E-02
RMM: 14 -0.155826347479E+04 0.28347E-04 -0.55894E-05 1989 0.468E-03 0.377E-02
RMM: 15 -0.155826346110E+04 0.13688E-04 -0.25202E-05 1578 0.301E-03 0.240E-02
RMM: 16 -0.155826345595E+04 0.51475E-05 -0.10842E-05 1369 0.208E-03
465 T= 1399. E= -.14728415E+04 F= -.15582635E+04 E0= -.15582717E+04 EK= 0.51884E+02 SP= 0.33E+02 SK= 0.12E+00
Information: wavefunction orthogonal band 1204 0.8772
Information: wavefunction orthogonal band 1205 0.8956
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155856344478E+04 -0.29998E+00 -0.14410E+00 2420 0.832E-01 0.602E-01
RMM: 2 -0.155870192798E+04 -0.13848E+00 -0.40884E-01 2924 0.320E-01 0.231E+00
RMM: 3 -0.155867705914E+04 0.24869E-01 -0.59310E-02 2641 0.136E-01 0.229E+00
RMM: 4 -0.155902376226E+04 -0.34670E+00 -0.48203E-02 2541 0.117E-01 0.425E+00
RMM: 5 -0.155867004481E+04 0.35372E+00 -0.26543E-02 2500 0.936E-02 0.131E+00
RMM: 6 -0.155861317858E+04 0.56866E-01 -0.10319E-02 2487 0.618E-02 0.578E-01
RMM: 7 -0.155861207215E+04 0.11064E-02 -0.46834E-03 2524 0.399E-02 0.509E-01
RMM: 8 -0.155861327879E+04 -0.12066E-02 -0.38333E-03 2555 0.324E-02 0.643E-01
RMM: 9 -0.155860594592E+04 0.73329E-02 -0.18966E-03 2488 0.275E-02 0.213E-01
RMM: 10 -0.155860625519E+04 -0.30927E-03 -0.12325E-03 2510 0.218E-02 0.194E-01
RMM: 11 -0.155860632612E+04 -0.70929E-04 -0.78344E-04 2495 0.174E-02 0.185E-01
RMM: 12 -0.155860548925E+04 0.83686E-03 -0.36468E-04 2426 0.128E-02 0.834E-02
RMM: 13 -0.155860540359E+04 0.85660E-04 -0.12189E-04 2361 0.715E-03 0.524E-02
RMM: 14 -0.155860536086E+04 0.42730E-04 -0.50289E-05 1839 0.406E-03 0.330E-02
RMM: 15 -0.155860535215E+04 0.87120E-05 -0.17529E-05 1425 0.265E-03
466 T= 1423. E= -.14728664E+04 F= -.15586054E+04 E0= -.15586129E+04 EK= 0.52795E+02 SP= 0.33E+02 SK= 0.16E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155946838691E+04 -0.86303E+00 -0.15035E+00 2421 0.844E-01 0.635E-01
RMM: 2 -0.155951488071E+04 -0.46494E-01 -0.43954E-01 2939 0.326E-01 0.470E-01
RMM: 3 -0.156057425137E+04 -0.10594E+01 -0.10253E-01 2578 0.169E-01 0.761E+00
RMM: 4 -0.155964073947E+04 0.93351E+00 -0.48642E-02 2467 0.136E-01 0.220E+00
RMM: 5 -0.155963476719E+04 0.59723E-02 -0.24884E-02 2535 0.948E-02 0.209E+00
RMM: 6 -0.155952870544E+04 0.10606E+00 -0.15135E-02 2548 0.638E-02 0.711E-01
RMM: 7 -0.155951731647E+04 0.11389E-01 -0.56877E-03 2480 0.470E-02 0.436E-01
RMM: 8 -0.155952273145E+04 -0.54150E-02 -0.33627E-03 2553 0.321E-02 0.535E-01
RMM: 9 -0.155951714006E+04 0.55914E-02 -0.20598E-03 2526 0.246E-02 0.413E-01
RMM: 10 -0.155951443237E+04 0.27077E-02 -0.11242E-03 2494 0.209E-02 0.192E-01
RMM: 11 -0.155951468659E+04 -0.25422E-03 -0.93805E-04 2551 0.188E-02 0.165E-01
RMM: 12 -0.155951427913E+04 0.40745E-03 -0.50372E-04 2473 0.144E-02 0.112E-01
RMM: 13 -0.155951408336E+04 0.19577E-03 -0.17608E-04 2387 0.892E-03 0.568E-02
RMM: 14 -0.155951404404E+04 0.39318E-04 -0.68939E-05 2139 0.521E-03 0.384E-02
RMM: 15 -0.155951403677E+04 0.72722E-05 -0.30093E-05 1640 0.327E-03
467 T= 1465. E= -.14729046E+04 F= -.15595140E+04 E0= -.15595165E+04 EK= 0.54340E+02 SP= 0.32E+02 SK= 0.19E+00
Information: wavefunction orthogonal band 1208 0.8931
Information: wavefunction orthogonal band 1210 0.8961
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156049022384E+04 -0.97618E+00 -0.15418E+00 2420 0.870E-01 0.678E-01
RMM: 2 -0.156057812507E+04 -0.87901E-01 -0.41613E-01 2904 0.333E-01 0.160E+00
RMM: 3 -0.156079703944E+04 -0.21891E+00 -0.71404E-02 2673 0.146E-01 0.411E+00
RMM: 4 -0.156065670865E+04 0.14033E+00 -0.53249E-02 2563 0.123E-01 0.201E+00
RMM: 5 -0.156060855930E+04 0.48149E-01 -0.22658E-02 2477 0.896E-02 0.166E+00
RMM: 6 -0.156059039570E+04 0.18164E-01 -0.13009E-02 2527 0.607E-02 0.179E+00
RMM: 7 -0.156053527385E+04 0.55122E-01 -0.64284E-03 2510 0.486E-02 0.356E-01
RMM: 8 -0.156054104282E+04 -0.57690E-02 -0.44724E-03 2632 0.337E-02 0.407E-01
RMM: 9 -0.156054455485E+04 -0.35120E-02 -0.42783E-03 2701 0.296E-02 0.535E-01
RMM: 10 -0.156053415059E+04 0.10404E-01 -0.18312E-03 2524 0.251E-02 0.231E-01
RMM: 11 -0.156053421182E+04 -0.61227E-04 -0.16572E-03 2664 0.218E-02 0.181E-01
RMM: 12 -0.156053352617E+04 0.68565E-03 -0.65934E-04 2456 0.165E-02 0.134E-01
RMM: 13 -0.156053328697E+04 0.23921E-03 -0.21321E-04 2414 0.991E-03 0.846E-02
RMM: 14 -0.156053319156E+04 0.95404E-04 -0.77552E-05 2274 0.590E-03 0.390E-02
RMM: 15 -0.156053318575E+04 0.58153E-05 -0.27220E-05 1622 0.335E-03
468 T= 1511. E= -.14729306E+04 F= -.15605332E+04 E0= -.15605314E+04 EK= 0.56061E+02 SP= 0.31E+02 SK= 0.19E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156132198264E+04 -0.78879E+00 -0.16213E+00 2420 0.892E-01 0.664E-01
RMM: 2 -0.156141359695E+04 -0.91614E-01 -0.43496E-01 2898 0.343E-01 0.130E+00
RMM: 3 -0.156159264102E+04 -0.17904E+00 -0.77295E-02 2632 0.153E-01 0.319E+00
RMM: 4 -0.156149550369E+04 0.97137E-01 -0.36983E-02 2488 0.114E-01 0.281E+00
RMM: 5 -0.156155764410E+04 -0.62140E-01 -0.23359E-02 2549 0.836E-02 0.309E+00
RMM: 6 -0.156137798767E+04 0.17966E+00 -0.13565E-02 2510 0.698E-02 0.719E-01
RMM: 7 -0.156136876704E+04 0.92206E-02 -0.47519E-03 2455 0.469E-02 0.392E-01
RMM: 8 -0.156138205299E+04 -0.13286E-01 -0.44879E-03 2602 0.333E-02 0.632E-01
RMM: 9 -0.156136982297E+04 0.12230E-01 -0.34164E-03 2627 0.293E-02 0.374E-01
RMM: 10 -0.156136747437E+04 0.23486E-02 -0.13605E-03 2487 0.230E-02 0.206E-01
RMM: 11 -0.156136809135E+04 -0.61699E-03 -0.11763E-03 2587 0.200E-02 0.210E-01
RMM: 12 -0.156136726229E+04 0.82906E-03 -0.57600E-04 2478 0.151E-02 0.103E-01
RMM: 13 -0.156136702221E+04 0.24009E-03 -0.18943E-04 2401 0.911E-03 0.710E-02
RMM: 14 -0.156136693624E+04 0.85967E-04 -0.75969E-05 2232 0.563E-03 0.393E-02
RMM: 15 -0.156136692716E+04 0.90827E-05 -0.33426E-05 1680 0.347E-03
469 T= 1553. E= -.14729393E+04 F= -.15613669E+04 E0= -.15613660E+04 EK= 0.57624E+02 SP= 0.31E+02 SK= 0.18E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156191012567E+04 -0.54319E+00 -0.16715E+00 2420 0.899E-01 0.665E-01
RMM: 2 -0.156211383358E+04 -0.20371E+00 -0.47767E-01 2904 0.351E-01 0.265E+00
RMM: 3 -0.156202119860E+04 0.92635E-01 -0.77534E-02 2572 0.158E-01 0.171E+00
RMM: 4 -0.156216927829E+04 -0.14808E+00 -0.38271E-02 2612 0.108E-01 0.366E+00
RMM: 5 -0.156199098196E+04 0.17830E+00 -0.16367E-02 2502 0.742E-02 0.147E+00
RMM: 6 -0.156197105630E+04 0.19926E-01 -0.98123E-03 2539 0.613E-02 0.670E-01
RMM: 7 -0.156196068708E+04 0.10369E-01 -0.39883E-03 2526 0.357E-02 0.427E-01
RMM: 8 -0.156196355748E+04 -0.28704E-02 -0.28815E-03 2526 0.304E-02 0.379E-01
RMM: 9 -0.156196596229E+04 -0.24048E-02 -0.28897E-03 2676 0.255E-02 0.434E-01
RMM: 10 -0.156195871892E+04 0.72434E-02 -0.15334E-03 2530 0.232E-02 0.229E-01
RMM: 11 -0.156195867253E+04 0.46385E-04 -0.10263E-03 2557 0.191E-02 0.189E-01
RMM: 12 -0.156195797647E+04 0.69606E-03 -0.38643E-04 2421 0.134E-02 0.875E-02
RMM: 13 -0.156195790471E+04 0.71756E-04 -0.12233E-04 2330 0.738E-03 0.544E-02
RMM: 14 -0.156195788172E+04 0.22986E-04 -0.47785E-05 1908 0.430E-03 0.385E-02
RMM: 15 -0.156195786677E+04 0.14954E-04 -0.23257E-05 1523 0.287E-03 0.232E-02
RMM: 16 -0.156195786453E+04 0.22377E-05 -0.11110E-05 1370 0.207E-03
470 T= 1588. E= -.14729377E+04 F= -.15619579E+04 E0= -.15619617E+04 EK= 0.58922E+02 SP= 0.30E+02 SK= 0.15E+00
Information: wavefunction orthogonal band 1208 0.8813
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156233847743E+04 -0.38061E+00 -0.17670E+00 2420 0.911E-01 0.648E-01
RMM: 2 -0.156240499053E+04 -0.66513E-01 -0.51954E-01 2928 0.353E-01 0.787E-01
RMM: 3 -0.156283189003E+04 -0.42690E+00 -0.89154E-02 2599 0.164E-01 0.408E+00
RMM: 4 -0.156255676148E+04 0.27513E+00 -0.43196E-02 2466 0.123E-01 0.333E+00
RMM: 5 -0.156246717479E+04 0.89587E-01 -0.19663E-02 2548 0.818E-02 0.199E+00
RMM: 6 -0.156240763100E+04 0.59544E-01 -0.12617E-02 2548 0.650E-02 0.832E-01
RMM: 7 -0.156239380791E+04 0.13823E-01 -0.46158E-03 2459 0.433E-02 0.378E-01
RMM: 8 -0.156239356506E+04 0.24284E-03 -0.21808E-03 2535 0.276E-02 0.293E-01
RMM: 9 -0.156239359377E+04 -0.28706E-04 -0.14827E-03 2518 0.227E-02 0.278E-01
RMM: 10 -0.156239783710E+04 -0.42433E-02 -0.19385E-03 2703 0.230E-02 0.349E-01
RMM: 11 -0.156239628551E+04 0.15516E-02 -0.20331E-03 2762 0.213E-02 0.281E-01
RMM: 12 -0.156239254947E+04 0.37360E-02 -0.65335E-04 2477 0.162E-02 0.933E-02
RMM: 13 -0.156239248828E+04 0.61189E-04 -0.19605E-04 2415 0.942E-03 0.616E-02
RMM: 14 -0.156239244203E+04 0.46247E-04 -0.69449E-05 2149 0.505E-03 0.428E-02
RMM: 15 -0.156239242207E+04 0.19964E-04 -0.31899E-05 1672 0.341E-03 0.235E-02
RMM: 16 -0.156239242053E+04 0.15424E-05 -0.13194E-05 1376 0.230E-03
471 T= 1617. E= -.14729449E+04 F= -.15623924E+04 E0= -.15623986E+04 EK= 0.59983E+02 SP= 0.29E+02 SK= 0.11E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156257295452E+04 -0.18053E+00 -0.18294E+00 2421 0.911E-01 0.664E-01
RMM: 2 -0.156271871293E+04 -0.14576E+00 -0.56374E-01 2936 0.357E-01 0.188E+00
RMM: 3 -0.156276876794E+04 -0.50055E-01 -0.77549E-02 2626 0.155E-01 0.283E+00
RMM: 4 -0.156335897140E+04 -0.59020E+00 -0.69917E-02 2561 0.135E-01 0.614E+00
RMM: 5 -0.156272543808E+04 0.63353E+00 -0.45672E-02 2524 0.124E-01 0.194E+00
RMM: 6 -0.156263801817E+04 0.87420E-01 -0.15261E-02 2458 0.821E-02 0.555E-01
RMM: 7 -0.156263530238E+04 0.27158E-02 -0.70728E-03 2580 0.482E-02 0.419E-01
RMM: 8 -0.156264659412E+04 -0.11292E-01 -0.42384E-03 2542 0.344E-02 0.575E-01
RMM: 9 -0.156263588539E+04 0.10709E-01 -0.24829E-03 2518 0.274E-02 0.349E-01
RMM: 10 -0.156263318447E+04 0.27009E-02 -0.13743E-03 2485 0.231E-02 0.226E-01
RMM: 11 -0.156263316957E+04 0.14903E-04 -0.83286E-04 2486 0.182E-02 0.154E-01
RMM: 12 -0.156263267748E+04 0.49209E-03 -0.45009E-04 2450 0.137E-02 0.898E-02
RMM: 13 -0.156263250060E+04 0.17688E-03 -0.16051E-04 2393 0.834E-03 0.662E-02
RMM: 14 -0.156263243665E+04 0.63948E-04 -0.83308E-05 2234 0.524E-03 0.380E-02
RMM: 15 -0.156263242236E+04 0.14292E-04 -0.30514E-05 1656 0.336E-03 0.244E-02
RMM: 16 -0.156263241752E+04 0.48360E-05 -0.16067E-05 1382 0.246E-03
472 T= 1637. E= -.14729662E+04 F= -.15626324E+04 E0= -.15626376E+04 EK= 0.60729E+02 SP= 0.29E+02 SK= 0.65E-01
Information: wavefunction orthogonal band 1205 0.8949
Information: wavefunction orthogonal band 1208 0.8927
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156231495794E+04 0.31746E+00 -0.17260E+00 2421 0.895E-01 0.657E-01
RMM: 2 -0.156237876828E+04 -0.63810E-01 -0.52651E-01 2938 0.349E-01 0.627E-01
RMM: 3 -0.156300329220E+04 -0.62452E+00 -0.97816E-02 2606 0.168E-01 0.471E+00
RMM: 4 -0.156260090970E+04 0.40238E+00 -0.53493E-02 2471 0.133E-01 0.340E+00
RMM: 5 -0.156248231126E+04 0.11860E+00 -0.24916E-02 2518 0.931E-02 0.273E+00
RMM: 6 -0.156237705483E+04 0.10526E+00 -0.14337E-02 2509 0.735E-02 0.726E-01
RMM: 7 -0.156237189235E+04 0.51625E-02 -0.62917E-03 2539 0.479E-02 0.394E-01
RMM: 8 -0.156238493384E+04 -0.13041E-01 -0.47959E-03 2586 0.349E-02 0.645E-01
RMM: 9 -0.156237312823E+04 0.11806E-01 -0.29395E-03 2558 0.288E-02 0.268E-01
RMM: 10 -0.156237227306E+04 0.85516E-03 -0.13785E-03 2487 0.221E-02 0.240E-01
RMM: 11 -0.156237108798E+04 0.11851E-02 -0.10363E-03 2506 0.198E-02 0.174E-01
RMM: 12 -0.156237029275E+04 0.79523E-03 -0.44281E-04 2427 0.148E-02 0.846E-02
RMM: 13 -0.156237027945E+04 0.13303E-04 -0.15946E-04 2379 0.846E-03 0.660E-02
RMM: 14 -0.156237022590E+04 0.53547E-04 -0.69876E-05 2182 0.521E-03 0.441E-02
RMM: 15 -0.156237021030E+04 0.15596E-04 -0.29623E-05 1639 0.337E-03 0.242E-02
RMM: 16 -0.156237020785E+04 0.24582E-05 -0.12486E-05 1370 0.225E-03
473 T= 1640. E= -.14729948E+04 F= -.15623702E+04 E0= -.15623740E+04 EK= 0.60833E+02 SP= 0.29E+02 SK= 0.32E-01
Information: wavefunction orthogonal band 1210 0.8996
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156116629030E+04 0.12039E+01 -0.17225E+00 2420 0.905E-01 0.666E-01
RMM: 2 -0.156133531532E+04 -0.16903E+00 -0.49503E-01 2928 0.354E-01 0.209E+00
RMM: 3 -0.156134696047E+04 -0.11645E-01 -0.73726E-02 2639 0.150E-01 0.286E+00
RMM: 4 -0.156180835421E+04 -0.46139E+00 -0.66255E-02 2568 0.131E-01 0.493E+00
RMM: 5 -0.156137933395E+04 0.42902E+00 -0.48843E-02 2553 0.121E-01 0.252E+00
RMM: 6 -0.156122360014E+04 0.15573E+00 -0.17680E-02 2467 0.855E-02 0.738E-01
RMM: 7 -0.156121925118E+04 0.43490E-02 -0.80773E-03 2582 0.502E-02 0.367E-01
RMM: 8 -0.156122828654E+04 -0.90354E-02 -0.41617E-03 2547 0.347E-02 0.569E-01
RMM: 9 -0.156122015170E+04 0.81348E-02 -0.26766E-03 2534 0.275E-02 0.335E-01
RMM: 10 -0.156121839883E+04 0.17529E-02 -0.14241E-03 2490 0.234E-02 0.235E-01
RMM: 11 -0.156121759074E+04 0.80810E-03 -0.78561E-04 2461 0.184E-02 0.176E-01
RMM: 12 -0.156121719853E+04 0.39221E-03 -0.40485E-04 2441 0.139E-02 0.107E-01
RMM: 13 -0.156121712717E+04 0.71360E-04 -0.15890E-04 2370 0.865E-03 0.676E-02
RMM: 14 -0.156121707861E+04 0.48560E-04 -0.65526E-05 2112 0.519E-03 0.377E-02
RMM: 15 -0.156121706883E+04 0.97783E-05 -0.29065E-05 1626 0.336E-03
474 T= 1616. E= -.14729884E+04 F= -.15612171E+04 E0= -.15612210E+04 EK= 0.59939E+02 SP= 0.28E+02 SK= 0.12E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155925384776E+04 0.19632E+01 -0.18742E+00 2421 0.952E-01 0.685E-01
RMM: 2 -0.155934696763E+04 -0.93120E-01 -0.46748E-01 2904 0.369E-01 0.154E+00
RMM: 3 -0.155952616895E+04 -0.17920E+00 -0.78856E-02 2699 0.153E-01 0.347E+00
RMM: 4 -0.155998766515E+04 -0.46150E+00 -0.62116E-02 2508 0.134E-01 0.524E+00
RMM: 5 -0.155933803701E+04 0.64963E+00 -0.29578E-02 2483 0.108E-01 0.140E+00
RMM: 6 -0.155931137385E+04 0.26663E-01 -0.14006E-02 2519 0.719E-02 0.770E-01
RMM: 7 -0.155930594530E+04 0.54285E-02 -0.58926E-03 2501 0.464E-02 0.511E-01
RMM: 8 -0.155931277800E+04 -0.68327E-02 -0.48344E-03 2582 0.376E-02 0.537E-01
RMM: 9 -0.155931110978E+04 0.16682E-02 -0.45520E-03 2678 0.332E-02 0.462E-01
RMM: 10 -0.155930411903E+04 0.69907E-02 -0.21892E-03 2538 0.271E-02 0.259E-01
RMM: 11 -0.155930323084E+04 0.88819E-03 -0.11688E-03 2482 0.218E-02 0.198E-01
RMM: 12 -0.155930247840E+04 0.75244E-03 -0.54301E-04 2445 0.158E-02 0.113E-01
RMM: 13 -0.155930234361E+04 0.13479E-03 -0.17165E-04 2392 0.917E-03 0.557E-02
RMM: 14 -0.155930230948E+04 0.34133E-04 -0.81836E-05 2258 0.494E-03 0.435E-02
RMM: 15 -0.155930226873E+04 0.40749E-04 -0.26975E-05 1628 0.330E-03 0.218E-02
RMM: 16 -0.155930226247E+04 0.62579E-05 -0.12625E-05 1368 0.232E-03
475 T= 1570. E= -.14729201E+04 F= -.15593023E+04 E0= -.15593061E+04 EK= 0.58229E+02 SP= 0.28E+02 SK= 0.33E-02
Information: wavefunction orthogonal band 1209 0.8891
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155738780890E+04 0.19145E+01 -0.19509E+00 2420 0.977E-01 0.648E-01
RMM: 2 -0.155767675905E+04 -0.28895E+00 -0.47501E-01 2871 0.377E-01 0.256E+00
RMM: 3 -0.155750233058E+04 0.17443E+00 -0.85768E-02 2638 0.161E-01 0.179E+00
RMM: 4 -0.155786666590E+04 -0.36434E+00 -0.63656E-02 2625 0.123E-01 0.442E+00
RMM: 5 -0.155758187829E+04 0.28479E+00 -0.31260E-02 2531 0.977E-02 0.282E+00
RMM: 6 -0.155744877073E+04 0.13311E+00 -0.18141E-02 2512 0.845E-02 0.719E-01
RMM: 7 -0.155744502313E+04 0.37476E-02 -0.95804E-03 2601 0.520E-02 0.501E-01
RMM: 8 -0.155745309172E+04 -0.80686E-02 -0.57409E-03 2544 0.385E-02 0.702E-01
RMM: 9 -0.155744041725E+04 0.12674E-01 -0.38955E-03 2537 0.359E-02 0.385E-01
RMM: 10 -0.155743894456E+04 0.14727E-02 -0.20508E-03 2467 0.295E-02 0.275E-01
RMM: 11 -0.155743786081E+04 0.10838E-02 -0.11285E-03 2455 0.220E-02 0.233E-01
RMM: 12 -0.155743727125E+04 0.58956E-03 -0.49834E-04 2431 0.156E-02 0.898E-02
RMM: 13 -0.155743720369E+04 0.67556E-04 -0.19920E-04 2413 0.920E-03 0.779E-02
RMM: 14 -0.155743712620E+04 0.77490E-04 -0.86863E-05 2243 0.564E-03 0.357E-02
RMM: 15 -0.155743711261E+04 0.13591E-04 -0.40388E-05 1787 0.361E-03 0.255E-02
RMM: 16 -0.155743710704E+04 0.55656E-05 -0.18101E-05 1411 0.253E-03
476 T= 1523. E= -.14728603E+04 F= -.15574371E+04 E0= -.15574408E+04 EK= 0.56489E+02 SP= 0.28E+02 SK= 0.10E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155630723557E+04 0.11299E+01 -0.18977E+00 2420 0.968E-01 0.631E-01
RMM: 2 -0.155642977612E+04 -0.12254E+00 -0.48843E-01 2891 0.369E-01 0.175E+00
RMM: 3 -0.155645667537E+04 -0.26899E-01 -0.78154E-02 2688 0.153E-01 0.254E+00
RMM: 4 -0.155680683552E+04 -0.35016E+00 -0.55973E-02 2554 0.125E-01 0.431E+00
RMM: 5 -0.155653729509E+04 0.26954E+00 -0.35967E-02 2535 0.102E-01 0.217E+00
RMM: 6 -0.155636542061E+04 0.17187E+00 -0.15509E-02 2482 0.761E-02 0.646E-01
RMM: 7 -0.155636088912E+04 0.45315E-02 -0.65723E-03 2540 0.477E-02 0.523E-01
RMM: 8 -0.155637595269E+04 -0.15064E-01 -0.60499E-03 2618 0.378E-02 0.761E-01
RMM: 9 -0.155636203515E+04 0.13918E-01 -0.39475E-03 2594 0.331E-02 0.367E-01
RMM: 10 -0.155635880354E+04 0.32316E-02 -0.17167E-03 2471 0.266E-02 0.220E-01
RMM: 11 -0.155635839865E+04 0.40489E-03 -0.97847E-04 2447 0.204E-02 0.156E-01
RMM: 12 -0.155635810812E+04 0.29053E-03 -0.43909E-04 2430 0.144E-02 0.112E-01
RMM: 13 -0.155635797054E+04 0.13758E-03 -0.17529E-04 2392 0.891E-03 0.697E-02
RMM: 14 -0.155635792666E+04 0.43880E-04 -0.69337E-05 2143 0.533E-03 0.393E-02
RMM: 15 -0.155635790592E+04 0.20740E-04 -0.30732E-05 1652 0.337E-03 0.246E-02
RMM: 16 -0.155635790354E+04 0.23769E-05 -0.13493E-05 1373 0.226E-03
477 T= 1495. E= -.14728441E+04 F= -.15563579E+04 E0= -.15563632E+04 EK= 0.55469E+02 SP= 0.28E+02 SK= 0.74E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155614078919E+04 0.21712E+00 -0.18876E+00 2420 0.970E-01 0.691E-01
RMM: 2 -0.155627837954E+04 -0.13759E+00 -0.50477E-01 2910 0.362E-01 0.179E+00
RMM: 3 -0.155634306293E+04 -0.64683E-01 -0.79627E-02 2665 0.155E-01 0.245E+00
RMM: 4 -0.155706762673E+04 -0.72456E+00 -0.76945E-02 2573 0.133E-01 0.591E+00
RMM: 5 -0.155630139448E+04 0.76623E+00 -0.38858E-02 2519 0.114E-01 0.215E+00
RMM: 6 -0.155619745193E+04 0.10394E+00 -0.19749E-02 2504 0.863E-02 0.574E-01
RMM: 7 -0.155619821758E+04 -0.76564E-03 -0.11037E-02 2662 0.512E-02 0.493E-01
RMM: 8 -0.155620925332E+04 -0.11036E-01 -0.57838E-03 2532 0.404E-02 0.729E-01
RMM: 9 -0.155619484759E+04 0.14406E-01 -0.32863E-03 2521 0.317E-02 0.390E-01
RMM: 10 -0.155619303241E+04 0.18152E-02 -0.18176E-03 2484 0.268E-02 0.263E-01
RMM: 11 -0.155619254296E+04 0.48945E-03 -0.11922E-03 2506 0.215E-02 0.190E-01
RMM: 12 -0.155619214631E+04 0.39665E-03 -0.51599E-04 2436 0.155E-02 0.119E-01
RMM: 13 -0.155619200319E+04 0.14312E-03 -0.20099E-04 2390 0.964E-03 0.680E-02
RMM: 14 -0.155619198091E+04 0.22284E-04 -0.87463E-05 2314 0.600E-03 0.503E-02
RMM: 15 -0.155619195143E+04 0.29472E-04 -0.40838E-05 1799 0.385E-03 0.322E-02
RMM: 16 -0.155619193856E+04 0.12879E-04 -0.19430E-05 1438 0.271E-03 0.198E-02
RMM: 17 -0.155619193606E+04 0.24971E-05 -0.10031E-05 1367 0.189E-03
478 T= 1491. E= -.14728653E+04 F= -.15561919E+04 E0= -.15561972E+04 EK= 0.55329E+02 SP= 0.28E+02 SK= 0.95E-03
Information: wavefunction orthogonal band 1204 0.8980
Information: wavefunction orthogonal band 1205 0.8995
Information: wavefunction orthogonal band 1210 0.8489
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155647549694E+04 -0.28356E+00 -0.17246E+00 2420 0.941E-01 0.726E-01
RMM: 2 -0.155652893002E+04 -0.53433E-01 -0.43050E-01 2899 0.342E-01 0.659E-01
RMM: 3 -0.155760258016E+04 -0.10737E+01 -0.11367E-01 2603 0.175E-01 0.732E+00
RMM: 4 -0.155678162928E+04 0.82095E+00 -0.67366E-02 2495 0.151E-01 0.302E+00
RMM: 5 -0.155686034266E+04 -0.78713E-01 -0.41951E-02 2530 0.117E-01 0.347E+00
RMM: 6 -0.155653055132E+04 0.32979E+00 -0.19457E-02 2504 0.789E-02 0.763E-01
RMM: 7 -0.155652628060E+04 0.42707E-02 -0.11556E-02 2609 0.585E-02 0.548E-01
RMM: 8 -0.155653334979E+04 -0.70692E-02 -0.49408E-03 2495 0.403E-02 0.699E-01
RMM: 9 -0.155652331009E+04 0.10040E-01 -0.26253E-03 2492 0.298E-02 0.372E-01
RMM: 10 -0.155652044028E+04 0.28698E-02 -0.13903E-03 2462 0.242E-02 0.213E-01
RMM: 11 -0.155652105738E+04 -0.61710E-03 -0.13193E-03 2549 0.222E-02 0.232E-01
RMM: 12 -0.155652015048E+04 0.90690E-03 -0.73630E-04 2479 0.179E-02 0.141E-01
RMM: 13 -0.155651999144E+04 0.15903E-03 -0.27371E-04 2415 0.110E-02 0.819E-02
RMM: 14 -0.155651986520E+04 0.12624E-03 -0.10758E-04 2358 0.668E-03 0.450E-02
RMM: 15 -0.155651984966E+04 0.15538E-04 -0.45479E-05 1820 0.394E-03 0.318E-02
RMM: 16 -0.155651984458E+04 0.50884E-05 -0.21313E-05 1478 0.282E-03
479 T= 1500. E= -.14729132E+04 F= -.15565198E+04 E0= -.15565220E+04 EK= 0.55664E+02 SP= 0.28E+02 SK= 0.11E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155664087970E+04 -0.12103E+00 -0.16753E+00 2420 0.945E-01 0.768E-01
RMM: 2 -0.155676562355E+04 -0.12474E+00 -0.38604E-01 2866 0.342E-01 0.160E+00
RMM: 3 -0.155701940637E+04 -0.25378E+00 -0.79454E-02 2651 0.152E-01 0.421E+00
RMM: 4 -0.155700721513E+04 0.12191E-01 -0.74557E-02 2548 0.143E-01 0.332E+00
RMM: 5 -0.155726624877E+04 -0.25903E+00 -0.58276E-02 2595 0.126E-01 0.478E+00
RMM: 6 -0.155669431072E+04 0.57194E+00 -0.28782E-02 2515 0.983E-02 0.880E-01
RMM: 7 -0.155668808321E+04 0.62275E-02 -0.13778E-02 2613 0.645E-02 0.515E-01
RMM: 8 -0.155669408714E+04 -0.60039E-02 -0.60241E-03 2520 0.413E-02 0.778E-01
RMM: 9 -0.155668198452E+04 0.12103E-01 -0.31589E-03 2498 0.333E-02 0.353E-01
RMM: 10 -0.155668045276E+04 0.15318E-02 -0.15224E-03 2464 0.248E-02 0.207E-01
RMM: 11 -0.155668068517E+04 -0.23242E-03 -0.12733E-03 2544 0.209E-02 0.222E-01
RMM: 12 -0.155668014914E+04 0.53603E-03 -0.86004E-04 2551 0.175E-02 0.134E-01
RMM: 13 -0.155667956187E+04 0.58727E-03 -0.28869E-04 2416 0.112E-02 0.871E-02
RMM: 14 -0.155667946159E+04 0.10028E-03 -0.10420E-04 2330 0.673E-03 0.513E-02
RMM: 15 -0.155667943496E+04 0.26628E-04 -0.43416E-05 1828 0.409E-03 0.325E-02
RMM: 16 -0.155667942965E+04 0.53082E-05 -0.25026E-05 1534 0.302E-03
480 T= 1505. E= -.14729449E+04 F= -.15566794E+04 E0= -.15566797E+04 EK= 0.55846E+02 SP= 0.28E+02 SK= 0.99E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155623691545E+04 0.44252E+00 -0.17238E+00 2420 0.970E-01 0.766E-01
RMM: 2 -0.155637526909E+04 -0.13835E+00 -0.36477E-01 2843 0.351E-01 0.190E+00
RMM: 3 -0.155650518617E+04 -0.12992E+00 -0.76085E-02 2672 0.150E-01 0.328E+00
RMM: 4 -0.155703598211E+04 -0.53080E+00 -0.78482E-02 2540 0.145E-01 0.598E+00
RMM: 5 -0.155649734095E+04 0.53864E+00 -0.53655E-02 2557 0.128E-01 0.299E+00
RMM: 6 -0.155628409878E+04 0.21324E+00 -0.24038E-02 2501 0.961E-02 0.817E-01
RMM: 7 -0.155627800638E+04 0.60924E-02 -0.10280E-02 2548 0.584E-02 0.505E-01
RMM: 8 -0.155628080062E+04 -0.27942E-02 -0.46790E-03 2485 0.397E-02 0.505E-01
RMM: 9 -0.155628857267E+04 -0.77720E-02 -0.40434E-03 2589 0.324E-02 0.538E-01
RMM: 10 -0.155627565823E+04 0.12914E-01 -0.25451E-03 2563 0.277E-02 0.221E-01
RMM: 11 -0.155627515847E+04 0.49976E-03 -0.12125E-03 2477 0.220E-02 0.225E-01
RMM: 12 -0.155627441485E+04 0.74361E-03 -0.66199E-04 2463 0.168E-02 0.119E-01
RMM: 13 -0.155627418619E+04 0.22866E-03 -0.23116E-04 2407 0.106E-02 0.805E-02
RMM: 14 -0.155627412834E+04 0.57849E-04 -0.94285E-05 2339 0.629E-03 0.503E-02
RMM: 15 -0.155627411295E+04 0.15387E-04 -0.40976E-05 1792 0.405E-03 0.313E-02
RMM: 16 -0.155627410415E+04 0.88011E-05 -0.21707E-05 1498 0.282E-03
481 T= 1496. E= -.14729279E+04 F= -.15562741E+04 E0= -.15562764E+04 EK= 0.55508E+02 SP= 0.28E+02 SK= 0.96E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155546703170E+04 0.80708E+00 -0.18519E+00 2420 0.100E+00 0.694E-01
RMM: 2 -0.155563077042E+04 -0.16374E+00 -0.39548E-01 2841 0.368E-01 0.208E+00
RMM: 3 -0.155562443995E+04 0.63305E-02 -0.76634E-02 2710 0.152E-01 0.230E+00
RMM: 4 -0.155636067346E+04 -0.73623E+00 -0.70481E-02 2545 0.136E-01 0.668E+00
RMM: 5 -0.155564530161E+04 0.71537E+00 -0.46553E-02 2538 0.122E-01 0.228E+00
RMM: 6 -0.155551280041E+04 0.13250E+00 -0.16899E-02 2477 0.863E-02 0.663E-01
RMM: 7 -0.155551407329E+04 -0.12729E-02 -0.89917E-03 2583 0.509E-02 0.533E-01
RMM: 8 -0.155553499905E+04 -0.20926E-01 -0.74564E-03 2603 0.433E-02 0.782E-01
RMM: 9 -0.155551055760E+04 0.24441E-01 -0.43241E-03 2565 0.350E-02 0.286E-01
RMM: 10 -0.155551012899E+04 0.42861E-03 -0.18968E-03 2480 0.264E-02 0.261E-01
RMM: 11 -0.155550880222E+04 0.13268E-02 -0.12995E-03 2481 0.223E-02 0.198E-01
RMM: 12 -0.155550803460E+04 0.76761E-03 -0.54602E-04 2428 0.162E-02 0.105E-01
RMM: 13 -0.155550787056E+04 0.16404E-03 -0.19818E-04 2405 0.949E-03 0.625E-02
RMM: 14 -0.155550782631E+04 0.44245E-04 -0.78519E-05 2292 0.569E-03 0.406E-02
RMM: 15 -0.155550780937E+04 0.16941E-04 -0.36222E-05 1714 0.365E-03 0.254E-02
RMM: 16 -0.155550780176E+04 0.76122E-05 -0.16618E-05 1387 0.253E-03
482 T= 1478. E= -.14728896E+04 F= -.15555078E+04 E0= -.15555167E+04 EK= 0.54832E+02 SP= 0.28E+02 SK= 0.15E-02
Information: wavefunction orthogonal band 1210 0.8928
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155485045396E+04 0.65736E+00 -0.19147E+00 2420 0.101E+00 0.645E-01
RMM: 2 -0.155522525572E+04 -0.37480E+00 -0.44556E-01 2855 0.376E-01 0.328E+00
RMM: 3 -0.155494565843E+04 0.27960E+00 -0.82390E-02 2634 0.161E-01 0.158E+00
RMM: 4 -0.155533224007E+04 -0.38658E+00 -0.65224E-02 2657 0.121E-01 0.399E+00
RMM: 5 -0.155501714055E+04 0.31510E+00 -0.29300E-02 2523 0.940E-02 0.249E+00
RMM: 6 -0.155490390983E+04 0.11323E+00 -0.21207E-02 2551 0.853E-02 0.738E-01
RMM: 7 -0.155489609210E+04 0.78177E-02 -0.73255E-03 2491 0.517E-02 0.440E-01
RMM: 8 -0.155491361046E+04 -0.17518E-01 -0.78084E-03 2659 0.398E-02 0.814E-01
RMM: 9 -0.155490061683E+04 0.12994E-01 -0.54680E-03 2635 0.377E-02 0.492E-01
RMM: 10 -0.155489468336E+04 0.59335E-02 -0.21794E-03 2475 0.299E-02 0.248E-01
RMM: 11 -0.155489488814E+04 -0.20478E-03 -0.15667E-03 2550 0.226E-02 0.202E-01
RMM: 12 -0.155489401020E+04 0.87794E-03 -0.64251E-04 2445 0.163E-02 0.105E-01
RMM: 13 -0.155489383041E+04 0.17979E-03 -0.21625E-04 2405 0.984E-03 0.680E-02
RMM: 14 -0.155489370679E+04 0.12362E-03 -0.10254E-04 2353 0.567E-03 0.404E-02
RMM: 15 -0.155489368009E+04 0.26700E-04 -0.47180E-05 1898 0.409E-03 0.314E-02
RMM: 16 -0.155489366685E+04 0.13241E-04 -0.25197E-05 1552 0.305E-03 0.213E-02
RMM: 17 -0.155489366311E+04 0.37399E-05 -0.13380E-05 1367 0.219E-03
483 T= 1464. E= -.14728593E+04 F= -.15548937E+04 E0= -.15549097E+04 EK= 0.54320E+02 SP= 0.28E+02 SK= 0.29E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155466591102E+04 0.22776E+00 -0.17496E+00 2420 0.943E-01 0.616E-01
RMM: 2 -0.155471763756E+04 -0.51727E-01 -0.43724E-01 2911 0.352E-01 0.929E-01
RMM: 3 -0.155511090717E+04 -0.39327E+00 -0.81920E-02 2583 0.161E-01 0.481E+00
RMM: 4 -0.155498152535E+04 0.12938E+00 -0.47522E-02 2500 0.123E-01 0.364E+00
RMM: 5 -0.155484106072E+04 0.14046E+00 -0.23742E-02 2533 0.923E-02 0.193E+00
RMM: 6 -0.155472225682E+04 0.11880E+00 -0.11164E-02 2556 0.616E-02 0.642E-01
RMM: 7 -0.155471621951E+04 0.60373E-02 -0.60659E-03 2498 0.455E-02 0.560E-01
RMM: 8 -0.155472410418E+04 -0.78847E-02 -0.47305E-03 2590 0.362E-02 0.548E-01
RMM: 9 -0.155471925339E+04 0.48508E-02 -0.37564E-03 2633 0.290E-02 0.374E-01
RMM: 10 -0.155471280115E+04 0.64522E-02 -0.15846E-03 2473 0.246E-02 0.204E-01
RMM: 11 -0.155471304479E+04 -0.24363E-03 -0.11378E-03 2526 0.205E-02 0.206E-01
RMM: 12 -0.155471234305E+04 0.70174E-03 -0.61614E-04 2468 0.162E-02 0.102E-01
RMM: 13 -0.155471212429E+04 0.21876E-03 -0.19451E-04 2413 0.955E-03 0.762E-02
RMM: 14 -0.155471205213E+04 0.72168E-04 -0.72126E-05 2191 0.546E-03 0.390E-02
RMM: 15 -0.155471204228E+04 0.98437E-05 -0.33526E-05 1663 0.342E-03
484 T= 1462. E= -.14728761E+04 F= -.15547120E+04 E0= -.15547316E+04 EK= 0.54225E+02 SP= 0.28E+02 SK= 0.55E-02
Information: wavefunction orthogonal band 1208 0.8932
Information: wavefunction orthogonal band 1209 0.8810
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155460226287E+04 0.10979E+00 -0.15212E+00 2420 0.881E-01 0.624E-01
RMM: 2 -0.155464248615E+04 -0.40223E-01 -0.37347E-01 2901 0.329E-01 0.610E-01
RMM: 3 -0.155539350412E+04 -0.75102E+00 -0.88191E-02 2581 0.162E-01 0.648E+00
RMM: 4 -0.155479598369E+04 0.59752E+00 -0.43154E-02 2459 0.127E-01 0.293E+00
RMM: 5 -0.155471874366E+04 0.77240E-01 -0.20567E-02 2529 0.877E-02 0.149E+00
RMM: 6 -0.155466295436E+04 0.55789E-01 -0.13345E-02 2625 0.584E-02 0.811E-01
RMM: 7 -0.155464385121E+04 0.19103E-01 -0.57517E-03 2481 0.459E-02 0.459E-01
RMM: 8 -0.155464385568E+04 -0.44747E-05 -0.29600E-03 2553 0.310E-02 0.309E-01
RMM: 9 -0.155464354683E+04 0.30886E-03 -0.16240E-03 2502 0.236E-02 0.251E-01
RMM: 10 -0.155464761121E+04 -0.40644E-02 -0.16341E-03 2631 0.206E-02 0.396E-01
RMM: 11 -0.155464317615E+04 0.44351E-02 -0.15128E-03 2675 0.206E-02 0.270E-01
RMM: 12 -0.155464155162E+04 0.16245E-02 -0.66080E-04 2496 0.167E-02 0.116E-01
RMM: 13 -0.155464143223E+04 0.11939E-03 -0.21058E-04 2410 0.998E-03 0.600E-02
RMM: 14 -0.155464137935E+04 0.52885E-04 -0.70880E-05 2186 0.528E-03 0.362E-02
RMM: 15 -0.155464136776E+04 0.11586E-04 -0.31206E-05 1667 0.325E-03 0.217E-02
RMM: 16 -0.155464136488E+04 0.28858E-05 -0.12028E-05 1379 0.215E-03
485 T= 1463. E= -.14729014E+04 F= -.15546414E+04 E0= -.15546610E+04 EK= 0.54267E+02 SP= 0.27E+02 SK= 0.91E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155425941902E+04 0.38195E+00 -0.16144E+00 2420 0.916E-01 0.659E-01
RMM: 2 -0.155429946982E+04 -0.40051E-01 -0.37256E-01 2876 0.338E-01 0.693E-01
RMM: 3 -0.155517568197E+04 -0.87621E+00 -0.95042E-02 2576 0.169E-01 0.738E+00
RMM: 4 -0.155440539287E+04 0.77029E+00 -0.51257E-02 2472 0.134E-01 0.218E+00
RMM: 5 -0.155443092936E+04 -0.25536E-01 -0.24733E-02 2522 0.967E-02 0.221E+00
RMM: 6 -0.155434027235E+04 0.90657E-01 -0.13110E-02 2598 0.594E-02 0.110E+00
RMM: 7 -0.155430112336E+04 0.39149E-01 -0.68391E-03 2495 0.490E-02 0.450E-01
RMM: 8 -0.155431294274E+04 -0.11819E-01 -0.58963E-03 2612 0.391E-02 0.647E-01
RMM: 9 -0.155430304970E+04 0.98930E-02 -0.36425E-03 2577 0.312E-02 0.415E-01
RMM: 10 -0.155429891891E+04 0.41308E-02 -0.17563E-03 2499 0.265E-02 0.288E-01
RMM: 11 -0.155429992220E+04 -0.10033E-02 -0.14465E-03 2556 0.228E-02 0.269E-01
RMM: 12 -0.155429836048E+04 0.15617E-02 -0.77836E-04 2485 0.178E-02 0.155E-01
RMM: 13 -0.155429795233E+04 0.40815E-03 -0.26983E-04 2415 0.115E-02 0.565E-02
RMM: 14 -0.155429794368E+04 0.86502E-05 -0.82390E-05 2306 0.579E-03
486 T= 1459. E= -.14728864E+04 F= -.15542979E+04 E0= -.15543155E+04 EK= 0.54109E+02 SP= 0.27E+02 SK= 0.14E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155373845204E+04 0.55950E+00 -0.16293E+00 2420 0.921E-01 0.662E-01
RMM: 2 -0.155378748692E+04 -0.49035E-01 -0.35715E-01 2861 0.341E-01 0.111E+00
RMM: 3 -0.155422802421E+04 -0.44054E+00 -0.79088E-02 2607 0.155E-01 0.527E+00
RMM: 4 -0.155408954756E+04 0.13848E+00 -0.51859E-02 2492 0.126E-01 0.301E+00
RMM: 5 -0.155388011465E+04 0.20943E+00 -0.23785E-02 2521 0.919E-02 0.215E+00
RMM: 6 -0.155380186959E+04 0.78245E-01 -0.16049E-02 2535 0.700E-02 0.847E-01
RMM: 7 -0.155377849701E+04 0.23373E-01 -0.62542E-03 2469 0.484E-02 0.437E-01
RMM: 8 -0.155378325752E+04 -0.47605E-02 -0.42468E-03 2567 0.359E-02 0.510E-01
RMM: 9 -0.155378293269E+04 0.32483E-03 -0.31329E-03 2587 0.283E-02 0.536E-01
RMM: 10 -0.155377631788E+04 0.66148E-02 -0.18774E-03 2535 0.265E-02 0.250E-01
RMM: 11 -0.155377625014E+04 0.67741E-04 -0.12481E-03 2524 0.220E-02 0.233E-01
RMM: 12 -0.155377561689E+04 0.63325E-03 -0.59803E-04 2435 0.167E-02 0.117E-01
RMM: 13 -0.155377546826E+04 0.14863E-03 -0.20207E-04 2367 0.993E-03 0.599E-02
RMM: 14 -0.155377543501E+04 0.33244E-04 -0.65573E-05 2137 0.516E-03 0.401E-02
RMM: 15 -0.155377542925E+04 0.57603E-05 -0.31014E-05 1646 0.330E-03
487 T= 1451. E= -.14728526E+04 F= -.15537754E+04 E0= -.15537893E+04 EK= 0.53826E+02 SP= 0.27E+02 SK= 0.20E-01
Information: wavefunction orthogonal band 1210 0.8973
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155343945694E+04 0.33598E+00 -0.15697E+00 2420 0.894E-01 0.630E-01
RMM: 2 -0.155360989541E+04 -0.17044E+00 -0.35954E-01 2868 0.336E-01 0.247E+00
RMM: 3 -0.155356110345E+04 0.48792E-01 -0.66275E-02 2730 0.140E-01 0.230E+00
RMM: 4 -0.155364914796E+04 -0.88045E-01 -0.48864E-02 2600 0.114E-01 0.235E+00
RMM: 5 -0.155377019009E+04 -0.12104E+00 -0.28565E-02 2532 0.907E-02 0.380E+00
RMM: 6 -0.155348607830E+04 0.28411E+00 -0.16904E-02 2519 0.757E-02 0.781E-01
RMM: 7 -0.155347949074E+04 0.65876E-02 -0.65842E-03 2507 0.523E-02 0.400E-01
RMM: 8 -0.155349488877E+04 -0.15398E-01 -0.60589E-03 2610 0.384E-02 0.662E-01
RMM: 9 -0.155348462920E+04 0.10260E-01 -0.42808E-03 2617 0.328E-02 0.402E-01
RMM: 10 -0.155347790198E+04 0.67272E-02 -0.19896E-03 2515 0.265E-02 0.215E-01
RMM: 11 -0.155347746367E+04 0.43831E-03 -0.10616E-03 2446 0.213E-02 0.207E-01
RMM: 12 -0.155347685767E+04 0.60600E-03 -0.47222E-04 2424 0.150E-02 0.109E-01
RMM: 13 -0.155347673718E+04 0.12049E-03 -0.16212E-04 2366 0.880E-03 0.614E-02
RMM: 14 -0.155347669973E+04 0.37452E-04 -0.71234E-05 2179 0.509E-03 0.378E-02
RMM: 15 -0.155347669073E+04 0.89966E-05 -0.28078E-05 1629 0.333E-03
488 T= 1450. E= -.14728266E+04 F= -.15534767E+04 E0= -.15534858E+04 EK= 0.53803E+02 SP= 0.27E+02 SK= 0.29E-01
Information: wavefunction orthogonal band 1209 0.8972
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155369547093E+04 -0.21877E+00 -0.15179E+00 2420 0.879E-01 0.643E-01
RMM: 2 -0.155418568859E+04 -0.49022E+00 -0.38874E-01 2873 0.335E-01 0.418E+00
RMM: 3 -0.155377379710E+04 0.41189E+00 -0.70574E-02 2602 0.151E-01 0.181E+00
RMM: 4 -0.155394108085E+04 -0.16728E+00 -0.62567E-02 2693 0.120E-01 0.247E+00
RMM: 5 -0.155428352581E+04 -0.34244E+00 -0.50340E-02 2610 0.111E-01 0.492E+00
RMM: 6 -0.155374268944E+04 0.54084E+00 -0.28326E-02 2538 0.976E-02 0.750E-01
RMM: 7 -0.155373727288E+04 0.54166E-02 -0.11829E-02 2606 0.618E-02 0.425E-01
RMM: 8 -0.155374575111E+04 -0.84782E-02 -0.46172E-03 2509 0.386E-02 0.639E-01
RMM: 9 -0.155373758122E+04 0.81699E-02 -0.29785E-03 2516 0.298E-02 0.434E-01
RMM: 10 -0.155373359904E+04 0.39822E-02 -0.16299E-03 2494 0.251E-02 0.214E-01
RMM: 11 -0.155373324144E+04 0.35760E-03 -0.10136E-03 2474 0.203E-02 0.192E-01
RMM: 12 -0.155373294054E+04 0.30090E-03 -0.46976E-04 2430 0.149E-02 0.113E-01
RMM: 13 -0.155373283878E+04 0.10176E-03 -0.17587E-04 2356 0.887E-03 0.731E-02
RMM: 14 -0.155373275204E+04 0.86747E-04 -0.78633E-05 2273 0.558E-03 0.437E-02
RMM: 15 -0.155373272768E+04 0.24353E-04 -0.32292E-05 1663 0.359E-03 0.240E-02
RMM: 16 -0.155373272365E+04 0.40353E-05 -0.14522E-05 1367 0.249E-03
489 T= 1465. E= -.14728356E+04 F= -.15537327E+04 E0= -.15537378E+04 EK= 0.54345E+02 SP= 0.27E+02 SK= 0.37E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155447005710E+04 -0.73733E+00 -0.15431E+00 2420 0.889E-01 0.689E-01
RMM: 2 -0.155500507096E+04 -0.53501E+00 -0.40416E-01 2875 0.337E-01 0.456E+00
RMM: 3 -0.155455806131E+04 0.44701E+00 -0.73366E-02 2561 0.155E-01 0.203E+00
RMM: 4 -0.155469868916E+04 -0.14063E+00 -0.66244E-02 2654 0.129E-01 0.227E+00
RMM: 5 -0.155507952707E+04 -0.38084E+00 -0.47175E-02 2564 0.111E-01 0.530E+00
RMM: 6 -0.155451941121E+04 0.56012E+00 -0.25571E-02 2516 0.928E-02 0.863E-01
RMM: 7 -0.155451033405E+04 0.90772E-02 -0.82338E-03 2482 0.617E-02 0.424E-01
RMM: 8 -0.155452987446E+04 -0.19540E-01 -0.60404E-03 2586 0.394E-02 0.712E-01
RMM: 9 -0.155451161141E+04 0.18263E-01 -0.36881E-03 2560 0.315E-02 0.317E-01
RMM: 10 -0.155451131045E+04 0.30096E-03 -0.26520E-03 2668 0.245E-02 0.251E-01
RMM: 11 -0.155450914361E+04 0.21668E-02 -0.11859E-03 2505 0.205E-02 0.214E-01
RMM: 12 -0.155450844951E+04 0.69410E-03 -0.53011E-04 2441 0.155E-02 0.965E-02
RMM: 13 -0.155450843405E+04 0.15456E-04 -0.18400E-04 2398 0.896E-03 0.776E-02
RMM: 14 -0.155450827967E+04 0.15438E-03 -0.78873E-05 2259 0.541E-03 0.472E-02
RMM: 15 -0.155450827482E+04 0.48480E-05 -0.32391E-05 1693 0.357E-03
490 T= 1494. E= -.14728596E+04 F= -.15545083E+04 E0= -.15545088E+04 EK= 0.55428E+02 SP= 0.26E+02 SK= 0.42E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155548645710E+04 -0.97818E+00 -0.15725E+00 2420 0.913E-01 0.749E-01
RMM: 2 -0.155609744689E+04 -0.61099E+00 -0.40501E-01 2856 0.340E-01 0.500E+00
RMM: 3 -0.155558652874E+04 0.51092E+00 -0.79070E-02 2554 0.162E-01 0.224E+00
RMM: 4 -0.155589035948E+04 -0.30383E+00 -0.92433E-02 2636 0.148E-01 0.365E+00
RMM: 5 -0.155621470129E+04 -0.32434E+00 -0.69046E-02 2632 0.127E-01 0.448E+00
RMM: 6 -0.155553448977E+04 0.68021E+00 -0.31884E-02 2515 0.103E-01 0.843E-01
RMM: 7 -0.155552892832E+04 0.55614E-02 -0.12719E-02 2590 0.635E-02 0.527E-01
RMM: 8 -0.155553854820E+04 -0.96199E-02 -0.59736E-03 2551 0.415E-02 0.700E-01
RMM: 9 -0.155552776789E+04 0.10780E-01 -0.28241E-03 2493 0.298E-02 0.351E-01
RMM: 10 -0.155552622439E+04 0.15435E-02 -0.19690E-03 2574 0.249E-02 0.262E-01
RMM: 11 -0.155552526091E+04 0.96349E-03 -0.10735E-03 2473 0.210E-02 0.193E-01
RMM: 12 -0.155552471810E+04 0.54280E-03 -0.52793E-04 2433 0.157E-02 0.133E-01
RMM: 13 -0.155552458281E+04 0.13530E-03 -0.20552E-04 2380 0.993E-03 0.658E-02
RMM: 14 -0.155552451062E+04 0.72189E-04 -0.10125E-04 2405 0.603E-03 0.501E-02
RMM: 15 -0.155552449063E+04 0.19988E-04 -0.38494E-05 1753 0.398E-03 0.332E-02
RMM: 16 -0.155552447491E+04 0.15715E-04 -0.18729E-05 1430 0.271E-03 0.221E-02
RMM: 17 -0.155552447322E+04 0.16916E-05 -0.94631E-06 1364 0.189E-03
491 T= 1530. E= -.14729005E+04 F= -.15555245E+04 E0= -.15555203E+04 EK= 0.56747E+02 SP= 0.26E+02 SK= 0.39E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155625827226E+04 -0.73380E+00 -0.16315E+00 2420 0.927E-01 0.760E-01
RMM: 2 -0.155630957370E+04 -0.51301E-01 -0.40261E-01 2888 0.341E-01 0.990E-01
RMM: 3 -0.155742401576E+04 -0.11144E+01 -0.10745E-01 2596 0.174E-01 0.744E+00
RMM: 4 -0.155642892826E+04 0.99509E+00 -0.57892E-02 2482 0.143E-01 0.294E+00
RMM: 5 -0.155649821234E+04 -0.69284E-01 -0.31464E-02 2521 0.108E-01 0.293E+00
RMM: 6 -0.155632972342E+04 0.16849E+00 -0.15883E-02 2515 0.753E-02 0.114E+00
RMM: 7 -0.155631056277E+04 0.19161E-01 -0.82516E-03 2529 0.540E-02 0.570E-01
RMM: 8 -0.155632390856E+04 -0.13346E-01 -0.59381E-03 2564 0.407E-02 0.728E-01
RMM: 9 -0.155630417942E+04 0.19729E-01 -0.36361E-03 2556 0.318E-02 0.389E-01
RMM: 10 -0.155630121670E+04 0.29627E-02 -0.14026E-03 2449 0.244E-02 0.209E-01
RMM: 11 -0.155630299178E+04 -0.17751E-02 -0.14866E-03 2621 0.212E-02 0.245E-01
RMM: 12 -0.155630116222E+04 0.18296E-02 -0.10225E-03 2609 0.180E-02 0.129E-01
RMM: 13 -0.155630080470E+04 0.35752E-03 -0.29719E-04 2423 0.116E-02 0.853E-02
RMM: 14 -0.155630070512E+04 0.99583E-04 -0.10071E-04 2309 0.654E-03 0.440E-02
RMM: 15 -0.155630069734E+04 0.77789E-05 -0.45820E-05 1836 0.397E-03
492 T= 1558. E= -.14729383E+04 F= -.15563007E+04 E0= -.15562948E+04 EK= 0.57808E+02 SP= 0.26E+02 SK= 0.30E-01
Information: wavefunction orthogonal band 1209 0.8975
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155638462645E+04 -0.83921E-01 -0.17574E+00 2420 0.959E-01 0.770E-01
RMM: 2 -0.155650067526E+04 -0.11605E+00 -0.42395E-01 2872 0.361E-01 0.144E+00
RMM: 3 -0.155691715052E+04 -0.41648E+00 -0.96219E-02 2607 0.168E-01 0.544E+00
RMM: 4 -0.155675829434E+04 0.15886E+00 -0.74950E-02 2542 0.151E-01 0.418E+00
RMM: 5 -0.155722993369E+04 -0.47164E+00 -0.74609E-02 2685 0.132E-01 0.473E+00
RMM: 6 -0.155645041200E+04 0.77952E+00 -0.36570E-02 2554 0.106E-01 0.109E+00
RMM: 7 -0.155643957509E+04 0.10837E-01 -0.14928E-02 2544 0.710E-02 0.784E-01
RMM: 8 -0.155644902202E+04 -0.94469E-02 -0.99430E-03 2672 0.464E-02 0.784E-01
RMM: 9 -0.155643030762E+04 0.18714E-01 -0.37946E-03 2468 0.367E-02 0.371E-01
RMM: 10 -0.155642880063E+04 0.15070E-02 -0.16755E-03 2454 0.264E-02 0.231E-01
RMM: 11 -0.155642936235E+04 -0.56173E-03 -0.12358E-03 2485 0.218E-02 0.221E-01
RMM: 12 -0.155642862528E+04 0.73707E-03 -0.84204E-04 2510 0.181E-02 0.168E-01
RMM: 13 -0.155642828315E+04 0.34213E-03 -0.35017E-04 2415 0.129E-02 0.758E-02
RMM: 14 -0.155642824873E+04 0.34424E-04 -0.15553E-04 2430 0.761E-03 0.657E-02
RMM: 15 -0.155642819289E+04 0.55844E-04 -0.69618E-05 2127 0.517E-03 0.382E-02
RMM: 16 -0.155642818478E+04 0.81061E-05 -0.38982E-05 1765 0.361E-03
493 T= 1569. E= -.14729403E+04 F= -.15564282E+04 E0= -.15564269E+04 EK= 0.58205E+02 SP= 0.25E+02 SK= 0.19E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155595252182E+04 0.47567E+00 -0.20027E+00 2420 0.101E+00 0.740E-01
RMM: 2 -0.155677821897E+04 -0.82570E+00 -0.51813E-01 2851 0.392E-01 0.607E+00
RMM: 3 -0.155606222768E+04 0.71599E+00 -0.10026E-01 2559 0.184E-01 0.204E+00
RMM: 4 -0.155647922400E+04 -0.41700E+00 -0.95380E-02 2618 0.155E-01 0.427E+00
RMM: 5 -0.155641729066E+04 0.61933E-01 -0.66292E-02 2613 0.124E-01 0.324E+00
RMM: 6 -0.155602686269E+04 0.39043E+00 -0.25405E-02 2479 0.966E-02 0.898E-01
RMM: 7 -0.155601719088E+04 0.96718E-02 -0.13686E-02 2599 0.610E-02 0.881E-01
RMM: 8 -0.155600948403E+04 0.77068E-02 -0.77104E-03 2582 0.450E-02 0.599E-01
RMM: 9 -0.155600369394E+04 0.57901E-02 -0.34365E-03 2454 0.367E-02 0.384E-01
RMM: 10 -0.155600251022E+04 0.11837E-02 -0.22367E-03 2477 0.307E-02 0.273E-01
RMM: 11 -0.155600496655E+04 -0.24563E-02 -0.18793E-03 2559 0.251E-02 0.281E-01
RMM: 12 -0.155600178569E+04 0.31809E-02 -0.92232E-04 2495 0.187E-02 0.133E-01
RMM: 13 -0.155600151437E+04 0.27132E-03 -0.27623E-04 2409 0.110E-02 0.831E-02
RMM: 14 -0.155600143562E+04 0.78748E-04 -0.13956E-04 2487 0.673E-03 0.567E-02
RMM: 15 -0.155600138943E+04 0.46191E-04 -0.58491E-05 2027 0.463E-03 0.399E-02
RMM: 16 -0.155600137369E+04 0.15744E-04 -0.33500E-05 1693 0.345E-03 0.244E-02
RMM: 17 -0.155600136867E+04 0.50181E-05 -0.16854E-05 1370 0.252E-03
494 T= 1564. E= -.14729142E+04 F= -.15560014E+04 E0= -.15560101E+04 EK= 0.58010E+02 SP= 0.25E+02 SK= 0.10E-01
Information: wavefunction orthogonal band 1208 0.8975
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155538652057E+04 0.61485E+00 -0.18988E+00 2420 0.988E-01 0.733E-01
RMM: 2 -0.155552736342E+04 -0.14084E+00 -0.50562E-01 2896 0.374E-01 0.203E+00
RMM: 3 -0.155566777055E+04 -0.14041E+00 -0.88395E-02 2640 0.165E-01 0.389E+00
RMM: 4 -0.155611241965E+04 -0.44465E+00 -0.71406E-02 2536 0.145E-01 0.541E+00
RMM: 5 -0.155565647824E+04 0.45594E+00 -0.45534E-02 2535 0.118E-01 0.245E+00
RMM: 6 -0.155545931523E+04 0.19716E+00 -0.21509E-02 2494 0.881E-02 0.916E-01
RMM: 7 -0.155544318231E+04 0.16133E-01 -0.75275E-03 2498 0.552E-02 0.528E-01
RMM: 8 -0.155546139842E+04 -0.18216E-01 -0.59738E-03 2560 0.395E-02 0.932E-01
RMM: 9 -0.155544213047E+04 0.19268E-01 -0.40601E-03 2560 0.361E-02 0.381E-01
RMM: 10 -0.155544030911E+04 0.18214E-02 -0.19058E-03 2479 0.274E-02 0.264E-01
RMM: 11 -0.155544082613E+04 -0.51702E-03 -0.14288E-03 2527 0.230E-02 0.248E-01
RMM: 12 -0.155543959223E+04 0.12339E-02 -0.79179E-04 2479 0.184E-02 0.158E-01
RMM: 13 -0.155543942367E+04 0.16856E-03 -0.30107E-04 2412 0.120E-02 0.862E-02
RMM: 14 -0.155543933288E+04 0.90789E-04 -0.12957E-04 2431 0.664E-03 0.564E-02
RMM: 15 -0.155543927532E+04 0.57560E-04 -0.60011E-05 1999 0.442E-03 0.443E-02
RMM: 16 -0.155543923756E+04 0.37757E-04 -0.25956E-05 1615 0.320E-03 0.236E-02
RMM: 17 -0.155543923065E+04 0.69176E-05 -0.12931E-05 1366 0.228E-03
495 T= 1553. E= -.14729058E+04 F= -.15554392E+04 E0= -.15554594E+04 EK= 0.57601E+02 SP= 0.25E+02 SK= 0.48E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155485160698E+04 0.58763E+00 -0.17569E+00 2420 0.951E-01 0.731E-01
RMM: 2 -0.155515802425E+04 -0.30642E+00 -0.46236E-01 2893 0.357E-01 0.325E+00
RMM: 3 -0.155497667365E+04 0.18135E+00 -0.78050E-02 2652 0.155E-01 0.242E+00
RMM: 4 -0.155531923620E+04 -0.34256E+00 -0.74437E-02 2584 0.139E-01 0.413E+00
RMM: 5 -0.155534467768E+04 -0.25441E-01 -0.60032E-02 2615 0.125E-01 0.381E+00
RMM: 6 -0.155490351790E+04 0.44116E+00 -0.26930E-02 2510 0.987E-02 0.695E-01
RMM: 7 -0.155491139241E+04 -0.78745E-02 -0.11640E-02 2602 0.602E-02 0.679E-01
RMM: 8 -0.155490691164E+04 0.44808E-02 -0.54503E-03 2514 0.395E-02 0.676E-01
RMM: 9 -0.155489993790E+04 0.69737E-02 -0.30828E-03 2505 0.328E-02 0.307E-01
RMM: 10 -0.155490044261E+04 -0.50472E-03 -0.20736E-03 2541 0.260E-02 0.260E-01
RMM: 11 -0.155489918876E+04 0.12539E-02 -0.11707E-03 2487 0.211E-02 0.245E-01
RMM: 12 -0.155489853800E+04 0.65077E-03 -0.61818E-04 2470 0.162E-02 0.134E-01
RMM: 13 -0.155489800130E+04 0.53669E-03 -0.25781E-04 2426 0.109E-02 0.833E-02
RMM: 14 -0.155489793608E+04 0.65221E-04 -0.10333E-04 2341 0.663E-03 0.455E-02
RMM: 15 -0.155489791984E+04 0.16241E-04 -0.47389E-05 1850 0.405E-03 0.348E-02
RMM: 16 -0.155489790565E+04 0.14194E-04 -0.18552E-05 1443 0.272E-03 0.232E-02
RMM: 17 -0.155489790301E+04 0.26356E-05 -0.10467E-05 1366 0.200E-03
496 T= 1541. E= -.14728943E+04 F= -.15548979E+04 E0= -.15549261E+04 EK= 0.57165E+02 SP= 0.25E+02 SK= 0.19E-02
Information: wavefunction orthogonal band 1206 0.8991
Information: wavefunction orthogonal band 1210 0.8998
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155440092264E+04 0.49698E+00 -0.16961E+00 2420 0.943E-01 0.775E-01
RMM: 2 -0.155531194352E+04 -0.91102E+00 -0.44355E-01 2868 0.354E-01 0.612E+00
RMM: 3 -0.155447752898E+04 0.83441E+00 -0.89889E-02 2541 0.174E-01 0.183E+00
RMM: 4 -0.155509751350E+04 -0.61998E+00 -0.95835E-02 2628 0.153E-01 0.525E+00
RMM: 5 -0.155488045237E+04 0.21706E+00 -0.85824E-02 2676 0.142E-01 0.346E+00
RMM: 6 -0.155445021151E+04 0.43024E+00 -0.33783E-02 2498 0.111E-01 0.829E-01
RMM: 7 -0.155446175577E+04 -0.11544E-01 -0.16321E-02 2610 0.665E-02 0.790E-01
RMM: 8 -0.155445122173E+04 0.10534E-01 -0.72376E-03 2517 0.456E-02 0.703E-01
RMM: 9 -0.155444346756E+04 0.77542E-02 -0.39699E-03 2502 0.368E-02 0.350E-01
RMM: 10 -0.155444251792E+04 0.94964E-03 -0.21692E-03 2498 0.278E-02 0.264E-01
RMM: 11 -0.155444161961E+04 0.89831E-03 -0.11672E-03 2465 0.221E-02 0.212E-01
RMM: 12 -0.155444145886E+04 0.16075E-03 -0.63835E-04 2464 0.168E-02 0.155E-01
RMM: 13 -0.155444089251E+04 0.56636E-03 -0.26565E-04 2428 0.109E-02 0.889E-02
RMM: 14 -0.155444081256E+04 0.79953E-04 -0.11843E-04 2374 0.681E-03 0.516E-02
RMM: 15 -0.155444078675E+04 0.25808E-04 -0.49885E-05 1879 0.426E-03 0.353E-02
RMM: 16 -0.155444077353E+04 0.13222E-04 -0.23279E-05 1530 0.298E-03 0.212E-02
RMM: 17 -0.155444077236E+04 0.11663E-05 -0.12322E-05 1367 0.210E-03
497 T= 1531. E= -.14728762E+04 F= -.15544408E+04 E0= -.15544690E+04 EK= 0.56781E+02 SP= 0.25E+02 SK= 0.57E-03
Information: wavefunction orthogonal band 1207 0.8989
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155411806955E+04 0.32270E+00 -0.15998E+00 2420 0.912E-01 0.710E-01
RMM: 2 -0.155466372363E+04 -0.54565E+00 -0.40338E-01 2866 0.342E-01 0.425E+00
RMM: 3 -0.155420980897E+04 0.45391E+00 -0.77934E-02 2604 0.157E-01 0.204E+00
RMM: 4 -0.155474869187E+04 -0.53888E+00 -0.68208E-02 2595 0.133E-01 0.555E+00
RMM: 5 -0.155446668297E+04 0.28201E+00 -0.75152E-02 2709 0.133E-01 0.304E+00
RMM: 6 -0.155416503961E+04 0.30164E+00 -0.26134E-02 2482 0.102E-01 0.599E-01
RMM: 7 -0.155418074825E+04 -0.15709E-01 -0.15937E-02 2663 0.590E-02 0.737E-01
RMM: 8 -0.155416609021E+04 0.14658E-01 -0.70388E-03 2524 0.441E-02 0.657E-01
RMM: 9 -0.155415758590E+04 0.85043E-02 -0.32925E-03 2485 0.348E-02 0.302E-01
RMM: 10 -0.155415707883E+04 0.50707E-03 -0.17227E-03 2441 0.270E-02 0.231E-01
RMM: 11 -0.155415675629E+04 0.32254E-03 -0.93415E-04 2454 0.202E-02 0.200E-01
RMM: 12 -0.155415632146E+04 0.43483E-03 -0.44231E-04 2424 0.146E-02 0.118E-01
RMM: 13 -0.155415622742E+04 0.94040E-04 -0.19282E-04 2395 0.934E-03 0.720E-02
RMM: 14 -0.155415618172E+04 0.45702E-04 -0.90180E-05 2305 0.572E-03 0.454E-02
RMM: 15 -0.155415615495E+04 0.26764E-04 -0.38068E-05 1751 0.373E-03 0.297E-02
RMM: 16 -0.155415614735E+04 0.76012E-05 -0.18837E-05 1439 0.265E-03
498 T= 1524. E= -.14728744E+04 F= -.15541561E+04 E0= -.15541781E+04 EK= 0.56524E+02 SP= 0.25E+02 SK= 0.78E-04
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155399949574E+04 0.15666E+00 -0.15559E+00 2420 0.905E-01 0.637E-01
RMM: 2 -0.155407309228E+04 -0.73597E-01 -0.34800E-01 2883 0.330E-01 0.129E+00
RMM: 3 -0.155422828133E+04 -0.15519E+00 -0.66424E-02 2671 0.141E-01 0.288E+00
RMM: 4 -0.155427209401E+04 -0.43813E-01 -0.41515E-02 2572 0.106E-01 0.251E+00
RMM: 5 -0.155414472707E+04 0.12737E+00 -0.16853E-02 2494 0.733E-02 0.288E+00
RMM: 6 -0.155404191985E+04 0.10281E+00 -0.15417E-02 2578 0.702E-02 0.610E-01
RMM: 7 -0.155404003505E+04 0.18848E-02 -0.55753E-03 2502 0.460E-02 0.555E-01
RMM: 8 -0.155405024869E+04 -0.10214E-01 -0.50359E-03 2581 0.361E-02 0.785E-01
RMM: 9 -0.155403654119E+04 0.13708E-01 -0.33267E-03 2560 0.335E-02 0.327E-01
RMM: 10 -0.155403727643E+04 -0.73524E-03 -0.22441E-03 2560 0.275E-02 0.292E-01
RMM: 11 -0.155403528616E+04 0.19903E-02 -0.14820E-03 2535 0.234E-02 0.192E-01
RMM: 12 -0.155403477070E+04 0.51546E-03 -0.62728E-04 2440 0.167E-02 0.129E-01
RMM: 13 -0.155403452480E+04 0.24590E-03 -0.22920E-04 2412 0.100E-02 0.761E-02
RMM: 14 -0.155403441468E+04 0.11012E-03 -0.73814E-05 2214 0.557E-03 0.389E-02
RMM: 15 -0.155403439417E+04 0.20511E-04 -0.32525E-05 1665 0.345E-03 0.295E-02
RMM: 16 -0.155403438790E+04 0.62697E-05 -0.14292E-05 1367 0.247E-03
499 T= 1520. E= -.14728785E+04 F= -.15540344E+04 E0= -.15540511E+04 EK= 0.56402E+02 SP= 0.25E+02 SK= 0.11E-04
Information: wavefunction orthogonal band 1210 0.8814
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155398008395E+04 0.54310E-01 -0.14936E+00 2420 0.882E-01 0.626E-01
RMM: 2 -0.155419159918E+04 -0.21152E+00 -0.34199E-01 2861 0.329E-01 0.264E+00
RMM: 3 -0.155407726052E+04 0.11434E+00 -0.63970E-02 2719 0.138E-01 0.206E+00
RMM: 4 -0.155435485685E+04 -0.27760E+00 -0.53051E-02 2550 0.120E-01 0.438E+00
RMM: 5 -0.155427927026E+04 0.75587E-01 -0.43497E-02 2605 0.108E-01 0.260E+00
RMM: 6 -0.155402512723E+04 0.25414E+00 -0.18148E-02 2489 0.810E-02 0.818E-01
RMM: 7 -0.155401953981E+04 0.55874E-02 -0.80981E-03 2545 0.519E-02 0.497E-01
RMM: 8 -0.155402969133E+04 -0.10152E-01 -0.54681E-03 2585 0.366E-02 0.735E-01
RMM: 9 -0.155401682167E+04 0.12870E-01 -0.32808E-03 2540 0.326E-02 0.324E-01
RMM: 10 -0.155401583178E+04 0.98989E-03 -0.16909E-03 2484 0.260E-02 0.267E-01
RMM: 11 -0.155401544002E+04 0.39175E-03 -0.12023E-03 2506 0.219E-02 0.196E-01
RMM: 12 -0.155401469432E+04 0.74571E-03 -0.53925E-04 2425 0.160E-02 0.105E-01
RMM: 13 -0.155401464602E+04 0.48299E-04 -0.19756E-04 2408 0.952E-03 0.656E-02
RMM: 14 -0.155401459281E+04 0.53211E-04 -0.69785E-05 2195 0.525E-03 0.381E-02
RMM: 15 -0.155401455711E+04 0.35700E-04 -0.31417E-05 1654 0.339E-03 0.271E-02
RMM: 16 -0.155401455275E+04 0.43572E-05 -0.14130E-05 1368 0.243E-03
500 T= 1519. E= -.14728939E+04 F= -.15540146E+04 E0= -.15540316E+04 EK= 0.56352E+02 SP= 0.25E+02 SK= 0.20E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155391461898E+04 0.99938E-01 -0.15291E+00 2420 0.893E-01 0.651E-01
RMM: 2 -0.155399774820E+04 -0.83129E-01 -0.35328E-01 2884 0.332E-01 0.138E+00
RMM: 3 -0.155422371004E+04 -0.22596E+00 -0.70286E-02 2700 0.142E-01 0.367E+00
RMM: 4 -0.155455794768E+04 -0.33424E+00 -0.57393E-02 2521 0.129E-01 0.577E+00
RMM: 5 -0.155403046792E+04 0.52748E+00 -0.33975E-02 2510 0.111E-01 0.164E+00
RMM: 6 -0.155396579578E+04 0.64672E-01 -0.13861E-02 2480 0.750E-02 0.849E-01
RMM: 7 -0.155395540700E+04 0.10389E-01 -0.62453E-03 2514 0.475E-02 0.457E-01
RMM: 8 -0.155396882525E+04 -0.13418E-01 -0.52570E-03 2569 0.373E-02 0.715E-01
RMM: 9 -0.155395481344E+04 0.14012E-01 -0.30303E-03 2549 0.301E-02 0.360E-01
RMM: 10 -0.155395209048E+04 0.27230E-02 -0.14733E-03 2485 0.240E-02 0.230E-01
RMM: 11 -0.155395234861E+04 -0.25813E-03 -0.10398E-03 2499 0.202E-02 0.186E-01
RMM: 12 -0.155395165941E+04 0.68920E-03 -0.54264E-04 2453 0.152E-02 0.136E-01
RMM: 13 -0.155395136565E+04 0.29376E-03 -0.19485E-04 2408 0.946E-03 0.650E-02
RMM: 14 -0.155395131989E+04 0.45758E-04 -0.81113E-05 2266 0.557E-03 0.467E-02
RMM: 15 -0.155395130473E+04 0.15154E-04 -0.34280E-05 1676 0.359E-03 0.276E-02
RMM: 16 -0.155395129688E+04 0.78581E-05 -0.18466E-05 1418 0.263E-03
501 T= 1516. E= -.14728990E+04 F= -.15539513E+04 E0= -.15539725E+04 EK= 0.56251E+02 SP= 0.25E+02 SK= 0.57E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155375809736E+04 0.19321E+00 -0.16714E+00 2420 0.945E-01 0.746E-01
RMM: 2 -0.155384168303E+04 -0.83586E-01 -0.38823E-01 2870 0.343E-01 0.144E+00
RMM: 3 -0.155412193931E+04 -0.28026E+00 -0.80975E-02 2595 0.158E-01 0.400E+00
RMM: 4 -0.155409971943E+04 0.22220E-01 -0.48803E-02 2500 0.127E-01 0.425E+00
RMM: 5 -0.155391637397E+04 0.18335E+00 -0.25855E-02 2519 0.937E-02 0.194E+00
RMM: 6 -0.155383321972E+04 0.83154E-01 -0.16850E-02 2560 0.721E-02 0.952E-01
RMM: 7 -0.155380050968E+04 0.32710E-01 -0.68625E-03 2466 0.505E-02 0.484E-01
RMM: 8 -0.155381106219E+04 -0.10553E-01 -0.54747E-03 2573 0.395E-02 0.711E-01
RMM: 9 -0.155380566222E+04 0.54000E-02 -0.40063E-03 2600 0.327E-02 0.496E-01
RMM: 10 -0.155379895879E+04 0.67034E-02 -0.20465E-03 2515 0.272E-02 0.259E-01
RMM: 11 -0.155379904841E+04 -0.89625E-04 -0.14503E-03 2541 0.226E-02 0.210E-01
RMM: 12 -0.155379820674E+04 0.84167E-03 -0.68854E-04 2452 0.172E-02 0.122E-01
RMM: 13 -0.155379804834E+04 0.15840E-03 -0.23039E-04 2413 0.105E-02 0.961E-02
RMM: 14 -0.155379796518E+04 0.83157E-04 -0.84706E-05 2320 0.591E-03 0.553E-02
RMM: 15 -0.155379793235E+04 0.32838E-04 -0.36104E-05 1701 0.370E-03 0.286E-02
RMM: 16 -0.155379792515E+04 0.71986E-05 -0.17350E-05 1403 0.261E-03
502 T= 1511. E= -.14728871E+04 F= -.15537979E+04 E0= -.15538216E+04 EK= 0.56062E+02 SP= 0.25E+02 SK= 0.99E-03
Information: wavefunction orthogonal band 1210 0.8887
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155361348956E+04 0.18444E+00 -0.16863E+00 2420 0.953E-01 0.718E-01
RMM: 2 -0.155372446530E+04 -0.11098E+00 -0.40215E-01 2876 0.342E-01 0.177E+00
RMM: 3 -0.155385654582E+04 -0.13208E+00 -0.72630E-02 2619 0.150E-01 0.292E+00
RMM: 4 -0.155442279435E+04 -0.56625E+00 -0.71019E-02 2534 0.140E-01 0.737E+00
RMM: 5 -0.155379097087E+04 0.63182E+00 -0.50161E-02 2562 0.128E-01 0.173E+00
RMM: 6 -0.155367469148E+04 0.11628E+00 -0.16858E-02 2474 0.874E-02 0.799E-01
RMM: 7 -0.155365875130E+04 0.15940E-01 -0.86215E-03 2522 0.530E-02 0.561E-01
RMM: 8 -0.155366325299E+04 -0.45017E-02 -0.48068E-03 2516 0.400E-02 0.669E-01
RMM: 9 -0.155366332492E+04 -0.71929E-04 -0.31387E-03 2548 0.295E-02 0.489E-01
RMM: 10 -0.155365494385E+04 0.83811E-02 -0.17436E-03 2502 0.259E-02 0.252E-01
RMM: 11 -0.155365532064E+04 -0.37679E-03 -0.15093E-03 2580 0.231E-02 0.216E-01
RMM: 12 -0.155365487271E+04 0.44793E-03 -0.77613E-04 2488 0.176E-02 0.126E-01
RMM: 13 -0.155365445851E+04 0.41421E-03 -0.28206E-04 2416 0.109E-02 0.895E-02
RMM: 14 -0.155365435377E+04 0.10474E-03 -0.11190E-04 2333 0.670E-03 0.589E-02
RMM: 15 -0.155365428779E+04 0.65977E-04 -0.48082E-05 1865 0.426E-03 0.303E-02
RMM: 16 -0.155365428079E+04 0.70047E-05 -0.24183E-05 1556 0.286E-03
503 T= 1506. E= -.14728762E+04 F= -.15536543E+04 E0= -.15536769E+04 EK= 0.55871E+02 SP= 0.25E+02 SK= 0.13E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155359529638E+04 0.58991E-01 -0.16434E+00 2420 0.944E-01 0.762E-01
RMM: 2 -0.155369570872E+04 -0.10041E+00 -0.39671E-01 2890 0.335E-01 0.175E+00
RMM: 3 -0.155389015586E+04 -0.19445E+00 -0.76847E-02 2588 0.155E-01 0.348E+00
RMM: 4 -0.155389706514E+04 -0.69093E-02 -0.41999E-02 2491 0.120E-01 0.410E+00
RMM: 5 -0.155372622915E+04 0.17084E+00 -0.21788E-02 2504 0.881E-02 0.183E+00
RMM: 6 -0.155366664938E+04 0.59580E-01 -0.13275E-02 2552 0.676E-02 0.961E-01
RMM: 7 -0.155363781490E+04 0.28834E-01 -0.59110E-03 2467 0.469E-02 0.462E-01
RMM: 8 -0.155363817108E+04 -0.35617E-03 -0.32228E-03 2517 0.341E-02 0.375E-01
RMM: 9 -0.155363813791E+04 0.33167E-04 -0.19673E-03 2506 0.268E-02 0.333E-01
RMM: 10 -0.155364435810E+04 -0.62202E-02 -0.22472E-03 2683 0.229E-02 0.441E-01
RMM: 11 -0.155363713481E+04 0.72233E-02 -0.18876E-03 2686 0.229E-02 0.206E-01
RMM: 12 -0.155363622637E+04 0.90844E-03 -0.79541E-04 2504 0.171E-02 0.125E-01
RMM: 13 -0.155363581140E+04 0.41497E-03 -0.25519E-04 2414 0.105E-02 0.875E-02
RMM: 14 -0.155363569500E+04 0.11640E-03 -0.85985E-05 2289 0.622E-03 0.511E-02
RMM: 15 -0.155363566411E+04 0.30888E-04 -0.32853E-05 1678 0.360E-03 0.256E-02
RMM: 16 -0.155363565970E+04 0.44100E-05 -0.13661E-05 1371 0.237E-03
504 T= 1504. E= -.14728708E+04 F= -.15536357E+04 E0= -.15536551E+04 EK= 0.55795E+02 SP= 0.25E+02 SK= 0.15E-02
Information: wavefunction orthogonal band 1209 0.8830
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155373357834E+04 -0.97914E-01 -0.15877E+00 2420 0.934E-01 0.808E-01
RMM: 2 -0.155377385837E+04 -0.40280E-01 -0.37919E-01 2892 0.328E-01 0.607E-01
RMM: 3 -0.155487651889E+04 -0.11027E+01 -0.13270E-01 2543 0.198E-01 0.724E+00
RMM: 4 -0.155397753512E+04 0.89898E+00 -0.67343E-02 2484 0.148E-01 0.206E+00
RMM: 5 -0.155392817114E+04 0.49364E-01 -0.31947E-02 2558 0.101E-01 0.277E+00
RMM: 6 -0.155384584447E+04 0.82327E-01 -0.16176E-02 2514 0.694E-02 0.230E+00
RMM: 7 -0.155377626562E+04 0.69579E-01 -0.11825E-02 2558 0.658E-02 0.467E-01
RMM: 8 -0.155379514155E+04 -0.18876E-01 -0.69738E-03 2539 0.462E-02 0.743E-01
RMM: 9 -0.155378017609E+04 0.14965E-01 -0.44390E-03 2566 0.348E-02 0.441E-01
RMM: 10 -0.155377359763E+04 0.65785E-02 -0.14476E-03 2445 0.242E-02 0.196E-01
RMM: 11 -0.155377449839E+04 -0.90076E-03 -0.11739E-03 2505 0.209E-02 0.227E-01
RMM: 12 -0.155377353693E+04 0.96146E-03 -0.77622E-04 2508 0.174E-02 0.161E-01
RMM: 13 -0.155377311573E+04 0.42121E-03 -0.32285E-04 2429 0.122E-02 0.939E-02
RMM: 14 -0.155377300253E+04 0.11320E-03 -0.11775E-04 2336 0.731E-03 0.489E-02
RMM: 15 -0.155377296761E+04 0.34911E-04 -0.47160E-05 1859 0.417E-03 0.268E-02
RMM: 16 -0.155377296730E+04 0.31063E-06 -0.20376E-05 1479 0.266E-03
505 T= 1506. E= -.14728799E+04 F= -.15537730E+04 E0= -.15537891E+04 EK= 0.55856E+02 SP= 0.25E+02 SK= 0.17E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155390637028E+04 -0.13340E+00 -0.16075E+00 2420 0.931E-01 0.740E-01
RMM: 2 -0.155402320045E+04 -0.11683E+00 -0.40855E-01 2906 0.335E-01 0.155E+00
RMM: 3 -0.155418151135E+04 -0.15831E+00 -0.71995E-02 2631 0.148E-01 0.321E+00
RMM: 4 -0.155415818396E+04 0.23327E-01 -0.63183E-02 2539 0.131E-01 0.244E+00
RMM: 5 -0.155416358641E+04 -0.54024E-02 -0.26870E-02 2490 0.973E-02 0.335E+00
RMM: 6 -0.155397197750E+04 0.19161E+00 -0.12565E-02 2493 0.659E-02 0.117E+00
RMM: 7 -0.155395021485E+04 0.21763E-01 -0.82424E-03 2561 0.540E-02 0.400E-01
RMM: 8 -0.155397679339E+04 -0.26579E-01 -0.73887E-03 2653 0.407E-02 0.790E-01
RMM: 9 -0.155395117762E+04 0.25616E-01 -0.46176E-03 2622 0.339E-02 0.361E-01
RMM: 10 -0.155394938891E+04 0.17887E-02 -0.16791E-03 2461 0.266E-02 0.244E-01
RMM: 11 -0.155394992708E+04 -0.53817E-03 -0.16825E-03 2609 0.229E-02 0.250E-01
RMM: 12 -0.155394852756E+04 0.13995E-02 -0.76273E-04 2474 0.176E-02 0.116E-01
RMM: 13 -0.155394823860E+04 0.28896E-03 -0.24928E-04 2413 0.105E-02 0.750E-02
RMM: 14 -0.155394817702E+04 0.61585E-04 -0.98575E-05 2375 0.591E-03 0.481E-02
RMM: 15 -0.155394812459E+04 0.52425E-04 -0.39173E-05 1766 0.392E-03 0.287E-02
RMM: 16 -0.155394812178E+04 0.28078E-05 -0.19561E-05 1465 0.269E-03
506 T= 1508. E= -.14728853E+04 F= -.15539481E+04 E0= -.15539613E+04 EK= 0.55954E+02 SP= 0.25E+02 SK= 0.21E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155405340034E+04 -0.10528E+00 -0.16645E+00 2420 0.945E-01 0.702E-01
RMM: 2 -0.155415120484E+04 -0.97805E-01 -0.40340E-01 2899 0.342E-01 0.159E+00
RMM: 3 -0.155435952409E+04 -0.20832E+00 -0.75509E-02 2660 0.149E-01 0.354E+00
RMM: 4 -0.155456323794E+04 -0.20371E+00 -0.49789E-02 2503 0.126E-01 0.523E+00
RMM: 5 -0.155416580086E+04 0.39744E+00 -0.28430E-02 2507 0.102E-01 0.162E+00
RMM: 6 -0.155411458038E+04 0.51220E-01 -0.13005E-02 2478 0.727E-02 0.714E-01
RMM: 7 -0.155410183121E+04 0.12749E-01 -0.53441E-03 2477 0.443E-02 0.538E-01
RMM: 8 -0.155411000958E+04 -0.81784E-02 -0.46496E-03 2579 0.361E-02 0.712E-01
RMM: 9 -0.155410137853E+04 0.86310E-02 -0.35771E-03 2600 0.313E-02 0.415E-01
RMM: 10 -0.155409857658E+04 0.28019E-02 -0.20315E-03 2553 0.266E-02 0.319E-01
RMM: 11 -0.155409731317E+04 0.12634E-02 -0.15070E-03 2535 0.238E-02 0.214E-01
RMM: 12 -0.155409664562E+04 0.66755E-03 -0.66671E-04 2440 0.173E-02 0.123E-01
RMM: 13 -0.155409631432E+04 0.33130E-03 -0.22043E-04 2409 0.983E-03 0.723E-02
RMM: 14 -0.155409623570E+04 0.78622E-04 -0.86525E-05 2312 0.603E-03 0.464E-02
RMM: 15 -0.155409622613E+04 0.95701E-05 -0.41058E-05 1773 0.385E-03
507 T= 1510. E= -.14728756E+04 F= -.15540962E+04 E0= -.15541039E+04 EK= 0.56032E+02 SP= 0.25E+02 SK= 0.26E-02
Information: wavefunction orthogonal band 1207 0.8885
Information: wavefunction orthogonal band 1210 0.8686
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155428003244E+04 -0.18380E+00 -0.16455E+00 2420 0.939E-01 0.729E-01
RMM: 2 -0.155436115258E+04 -0.81120E-01 -0.38866E-01 2895 0.342E-01 0.137E+00
RMM: 3 -0.155471210435E+04 -0.35095E+00 -0.80096E-02 2664 0.153E-01 0.474E+00
RMM: 4 -0.155461987248E+04 0.92232E-01 -0.65621E-02 2528 0.139E-01 0.306E+00
RMM: 5 -0.155462118850E+04 -0.13160E-02 -0.38088E-02 2532 0.107E-01 0.299E+00
RMM: 6 -0.155434284077E+04 0.27835E+00 -0.18143E-02 2514 0.760E-02 0.103E+00
RMM: 7 -0.155432256458E+04 0.20276E-01 -0.85756E-03 2508 0.553E-02 0.370E-01
RMM: 8 -0.155432266944E+04 -0.10486E-03 -0.36966E-03 2529 0.357E-02 0.344E-01
RMM: 9 -0.155432405060E+04 -0.13812E-02 -0.21680E-03 2522 0.273E-02 0.340E-01
RMM: 10 -0.155432832387E+04 -0.42733E-02 -0.22387E-03 2658 0.229E-02 0.442E-01
RMM: 11 -0.155432198395E+04 0.63399E-02 -0.15164E-03 2611 0.224E-02 0.206E-01
RMM: 12 -0.155432159428E+04 0.38967E-03 -0.73577E-04 2488 0.172E-02 0.133E-01
RMM: 13 -0.155432125529E+04 0.33899E-03 -0.25163E-04 2422 0.107E-02 0.685E-02
RMM: 14 -0.155432118037E+04 0.74916E-04 -0.82684E-05 2274 0.599E-03 0.424E-02
RMM: 15 -0.155432115808E+04 0.22294E-04 -0.45124E-05 1820 0.371E-03 0.300E-02
RMM: 16 -0.155432114696E+04 0.11117E-04 -0.17342E-05 1432 0.261E-03 0.211E-02
RMM: 17 -0.155432114254E+04 0.44149E-05 -0.87931E-06 1366 0.190E-03
508 T= 1514. E= -.14728673E+04 F= -.15543211E+04 E0= -.15543208E+04 EK= 0.56176E+02 SP= 0.25E+02 SK= 0.33E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155471752237E+04 -0.39638E+00 -0.16957E+00 2420 0.941E-01 0.693E-01
RMM: 2 -0.155485705458E+04 -0.13953E+00 -0.43304E-01 2904 0.350E-01 0.220E+00
RMM: 3 -0.155490589695E+04 -0.48842E-01 -0.72885E-02 2666 0.150E-01 0.299E+00
RMM: 4 -0.155517207335E+04 -0.26618E+00 -0.53558E-02 2645 0.118E-01 0.319E+00
RMM: 5 -0.155491629523E+04 0.25578E+00 -0.25491E-02 2491 0.878E-02 0.268E+00
RMM: 6 -0.155477411984E+04 0.14218E+00 -0.20468E-02 2601 0.771E-02 0.690E-01
RMM: 7 -0.155476532316E+04 0.87967E-02 -0.54662E-03 2454 0.483E-02 0.384E-01
RMM: 8 -0.155477396607E+04 -0.86429E-02 -0.47054E-03 2617 0.347E-02 0.557E-01
RMM: 9 -0.155476695994E+04 0.70061E-02 -0.30373E-03 2564 0.282E-02 0.458E-01
RMM: 10 -0.155476375078E+04 0.32092E-02 -0.18315E-03 2535 0.262E-02 0.227E-01
RMM: 11 -0.155476432476E+04 -0.57399E-03 -0.13369E-03 2554 0.214E-02 0.217E-01
RMM: 12 -0.155476334017E+04 0.98459E-03 -0.72053E-04 2491 0.169E-02 0.125E-01
RMM: 13 -0.155476291550E+04 0.42468E-03 -0.24218E-04 2419 0.105E-02 0.726E-02
RMM: 14 -0.155476283043E+04 0.85066E-04 -0.78102E-05 2253 0.588E-03 0.425E-02
RMM: 15 -0.155476279828E+04 0.32152E-04 -0.38840E-05 1732 0.347E-03 0.306E-02
RMM: 16 -0.155476278815E+04 0.10123E-04 -0.15609E-05 1397 0.243E-03 0.185E-02
RMM: 17 -0.155476278609E+04 0.20647E-05 -0.92585E-06 1366 0.185E-03
509 T= 1523. E= -.14728704E+04 F= -.15547628E+04 E0= -.15547562E+04 EK= 0.56511E+02 SP= 0.25E+02 SK= 0.46E-02
Information: wavefunction orthogonal band 1210 0.8570
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155538620899E+04 -0.62342E+00 -0.16296E+00 2420 0.924E-01 0.674E-01
RMM: 2 -0.155572241970E+04 -0.33621E+00 -0.43102E-01 2898 0.343E-01 0.347E+00
RMM: 3 -0.155547907686E+04 0.24334E+00 -0.74384E-02 2621 0.153E-01 0.188E+00
RMM: 4 -0.155591861680E+04 -0.43954E+00 -0.68570E-02 2588 0.134E-01 0.462E+00
RMM: 5 -0.155573570432E+04 0.18291E+00 -0.47390E-02 2569 0.115E-01 0.307E+00
RMM: 6 -0.155543380508E+04 0.30190E+00 -0.18436E-02 2479 0.848E-02 0.470E-01
RMM: 7 -0.155543522778E+04 -0.14227E-02 -0.71652E-03 2548 0.509E-02 0.559E-01
RMM: 8 -0.155544540614E+04 -0.10178E-01 -0.55953E-03 2597 0.371E-02 0.707E-01
RMM: 9 -0.155543091400E+04 0.14492E-01 -0.30548E-03 2526 0.316E-02 0.274E-01
RMM: 10 -0.155543109481E+04 -0.18082E-03 -0.15671E-03 2479 0.248E-02 0.257E-01
RMM: 11 -0.155543040972E+04 0.68509E-03 -0.11761E-03 2538 0.203E-02 0.182E-01
RMM: 12 -0.155542986361E+04 0.54611E-03 -0.47196E-04 2442 0.144E-02 0.110E-01
RMM: 13 -0.155542955369E+04 0.30993E-03 -0.19558E-04 2394 0.918E-03 0.612E-02
RMM: 14 -0.155542955024E+04 0.34505E-05 -0.78837E-05 2265 0.549E-03
510 T= 1537. E= -.14728855E+04 F= -.15554296E+04 E0= -.15554203E+04 EK= 0.57037E+02 SP= 0.25E+02 SK= 0.72E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155609889427E+04 -0.66934E+00 -0.15834E+00 2420 0.896E-01 0.692E-01
RMM: 2 -0.155648432710E+04 -0.38543E+00 -0.43908E-01 2908 0.340E-01 0.419E+00
RMM: 3 -0.155618955458E+04 0.29477E+00 -0.75466E-02 2573 0.158E-01 0.188E+00
RMM: 4 -0.155630800030E+04 -0.11845E+00 -0.54776E-02 2581 0.129E-01 0.267E+00
RMM: 5 -0.155648285512E+04 -0.17485E+00 -0.37862E-02 2539 0.101E-01 0.355E+00
RMM: 6 -0.155616193550E+04 0.32092E+00 -0.17030E-02 2494 0.761E-02 0.722E-01
RMM: 7 -0.155614900381E+04 0.12932E-01 -0.63022E-03 2495 0.501E-02 0.444E-01
RMM: 8 -0.155616501051E+04 -0.16007E-01 -0.54144E-03 2578 0.371E-02 0.780E-01
RMM: 9 -0.155614564189E+04 0.19369E-01 -0.39164E-03 2605 0.332E-02 0.349E-01
RMM: 10 -0.155614369665E+04 0.19452E-02 -0.15708E-03 2462 0.254E-02 0.223E-01
RMM: 11 -0.155614374674E+04 -0.50083E-04 -0.10785E-03 2507 0.201E-02 0.188E-01
RMM: 12 -0.155614315310E+04 0.59363E-03 -0.51229E-04 2450 0.150E-02 0.130E-01
RMM: 13 -0.155614289945E+04 0.25365E-03 -0.18642E-04 2388 0.925E-03 0.619E-02
RMM: 14 -0.155614285874E+04 0.40718E-04 -0.73593E-05 2225 0.531E-03 0.516E-02
RMM: 15 -0.155614283737E+04 0.21367E-04 -0.29702E-05 1644 0.335E-03 0.351E-02
RMM: 16 -0.155614282885E+04 0.85228E-05 -0.13641E-05 1372 0.233E-03
511 T= 1552. E= -.14729090E+04 F= -.15561428E+04 E0= -.15561345E+04 EK= 0.57564E+02 SP= 0.26E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 1199 0.8996
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155660434135E+04 -0.46150E+00 -0.16290E+00 2420 0.894E-01 0.677E-01
RMM: 2 -0.155668982776E+04 -0.85486E-01 -0.44939E-01 2929 0.340E-01 0.166E+00
RMM: 3 -0.155693306739E+04 -0.24324E+00 -0.75419E-02 2619 0.153E-01 0.403E+00
RMM: 4 -0.155701490817E+04 -0.81841E-01 -0.49153E-02 2544 0.121E-01 0.339E+00
RMM: 5 -0.155669990850E+04 0.31500E+00 -0.21834E-02 2489 0.875E-02 0.159E+00
RMM: 6 -0.155667300980E+04 0.26899E-01 -0.15385E-02 2544 0.696E-02 0.931E-01
RMM: 7 -0.155665414373E+04 0.18866E-01 -0.51760E-03 2452 0.428E-02 0.466E-01
RMM: 8 -0.155665315543E+04 0.98829E-03 -0.31983E-03 2510 0.338E-02 0.400E-01
RMM: 9 -0.155665234802E+04 0.80741E-03 -0.16891E-03 2472 0.267E-02 0.260E-01
RMM: 10 -0.155666159695E+04 -0.92489E-02 -0.25073E-03 2719 0.236E-02 0.436E-01
RMM: 11 -0.155665220659E+04 0.93904E-02 -0.17737E-03 2696 0.206E-02 0.252E-01
RMM: 12 -0.155665120955E+04 0.99705E-03 -0.76303E-04 2499 0.177E-02 0.137E-01
RMM: 13 -0.155665114329E+04 0.66255E-04 -0.28733E-04 2425 0.114E-02 0.929E-02
RMM: 14 -0.155665096467E+04 0.17862E-03 -0.91018E-05 2299 0.631E-03 0.342E-02
RMM: 15 -0.155665095656E+04 0.81123E-05 -0.36071E-05 1717 0.358E-03
512 T= 1559. E= -.14729248E+04 F= -.15566510E+04 E0= -.15566432E+04 EK= 0.57844E+02 SP= 0.26E+02 SK= 0.20E-01
Information: wavefunction orthogonal band 1209 0.8564
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155679849603E+04 -0.14753E+00 -0.16357E+00 2420 0.908E-01 0.693E-01
RMM: 2 -0.155685765939E+04 -0.59163E-01 -0.42501E-01 2917 0.339E-01 0.907E-01
RMM: 3 -0.155737590129E+04 -0.51824E+00 -0.88355E-02 2597 0.161E-01 0.475E+00
RMM: 4 -0.155700456969E+04 0.37133E+00 -0.50263E-02 2480 0.130E-01 0.272E+00
RMM: 5 -0.155709424578E+04 -0.89676E-01 -0.30250E-02 2561 0.968E-02 0.313E+00
RMM: 6 -0.155687889970E+04 0.21535E+00 -0.20089E-02 2559 0.756E-02 0.111E+00
RMM: 7 -0.155684484698E+04 0.34053E-01 -0.74338E-03 2464 0.559E-02 0.433E-01
RMM: 8 -0.155684561399E+04 -0.76701E-03 -0.39309E-03 2500 0.375E-02 0.472E-01
RMM: 9 -0.155685271784E+04 -0.71038E-02 -0.33330E-03 2575 0.313E-02 0.565E-01
RMM: 10 -0.155684430224E+04 0.84156E-02 -0.21091E-03 2574 0.240E-02 0.285E-01
RMM: 11 -0.155684337400E+04 0.92824E-03 -0.13358E-03 2529 0.225E-02 0.204E-01
RMM: 12 -0.155684276515E+04 0.60885E-03 -0.69132E-04 2462 0.175E-02 0.150E-01
RMM: 13 -0.155684252703E+04 0.23812E-03 -0.27132E-04 2417 0.114E-02 0.878E-02
RMM: 14 -0.155684245091E+04 0.76120E-04 -0.99371E-05 2332 0.656E-03 0.518E-02
RMM: 15 -0.155684242764E+04 0.23276E-04 -0.38297E-05 1736 0.386E-03 0.277E-02
RMM: 16 -0.155684242270E+04 0.49391E-05 -0.15168E-05 1374 0.250E-03
513 T= 1557. E= -.14729152E+04 F= -.15568424E+04 E0= -.15568335E+04 EK= 0.57776E+02 SP= 0.26E+02 SK= 0.30E-01
Information: wavefunction orthogonal band 1206 0.8730
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155681781820E+04 0.24609E-01 -0.16385E+00 2420 0.909E-01 0.666E-01
RMM: 2 -0.155686392953E+04 -0.46111E-01 -0.42802E-01 2919 0.340E-01 0.581E-01
RMM: 3 -0.155798291415E+04 -0.11190E+01 -0.10392E-01 2585 0.171E-01 0.727E+00
RMM: 4 -0.155694039754E+04 0.10425E+01 -0.51601E-02 2463 0.137E-01 0.204E+00
RMM: 5 -0.155700897228E+04 -0.68575E-01 -0.29983E-02 2528 0.104E-01 0.267E+00
RMM: 6 -0.155694020120E+04 0.68771E-01 -0.19747E-02 2596 0.696E-02 0.138E+00
RMM: 7 -0.155686471844E+04 0.75483E-01 -0.79017E-03 2475 0.550E-02 0.417E-01
RMM: 8 -0.155687653498E+04 -0.11817E-01 -0.59821E-03 2575 0.412E-02 0.777E-01
RMM: 9 -0.155686729906E+04 0.92359E-02 -0.38037E-03 2554 0.333E-02 0.472E-01
RMM: 10 -0.155686329556E+04 0.40035E-02 -0.16784E-03 2474 0.261E-02 0.264E-01
RMM: 11 -0.155686336320E+04 -0.67640E-04 -0.14669E-03 2564 0.223E-02 0.238E-01
RMM: 12 -0.155686289852E+04 0.46468E-03 -0.97312E-04 2530 0.189E-02 0.173E-01
RMM: 13 -0.155686222612E+04 0.67240E-03 -0.37472E-04 2424 0.132E-02 0.952E-02
RMM: 14 -0.155686213329E+04 0.92831E-04 -0.12121E-04 2327 0.733E-03 0.474E-02
RMM: 15 -0.155686209845E+04 0.34836E-04 -0.50034E-05 1909 0.427E-03 0.345E-02
RMM: 16 -0.155686209218E+04 0.62713E-05 -0.21180E-05 1507 0.281E-03
514 T= 1549. E= -.14729067E+04 F= -.15568621E+04 E0= -.15568492E+04 EK= 0.57482E+02 SP= 0.26E+02 SK= 0.41E-01
Information: wavefunction orthogonal band 1203 0.8889
Information: wavefunction orthogonal band 1210 0.8843
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155677576510E+04 0.86333E-01 -0.15513E+00 2420 0.891E-01 0.662E-01
RMM: 2 -0.155689436493E+04 -0.11860E+00 -0.39779E-01 2900 0.334E-01 0.201E+00
RMM: 3 -0.155693983713E+04 -0.45472E-01 -0.68323E-02 2615 0.146E-01 0.251E+00
RMM: 4 -0.155735366458E+04 -0.41383E+00 -0.46097E-02 2517 0.118E-01 0.494E+00
RMM: 5 -0.155684437089E+04 0.50929E+00 -0.22353E-02 2486 0.916E-02 0.137E+00
RMM: 6 -0.155682586947E+04 0.18501E-01 -0.10639E-02 2481 0.689E-02 0.689E-01
RMM: 7 -0.155682745963E+04 -0.15902E-02 -0.54132E-03 2569 0.388E-02 0.541E-01
RMM: 8 -0.155681968576E+04 0.77739E-02 -0.32192E-03 2506 0.325E-02 0.332E-01
RMM: 9 -0.155682998782E+04 -0.10302E-01 -0.33473E-03 2661 0.279E-02 0.483E-01
RMM: 10 -0.155681762981E+04 0.12358E-01 -0.18760E-03 2594 0.229E-02 0.248E-01
RMM: 11 -0.155681781529E+04 -0.18548E-03 -0.13447E-03 2618 0.211E-02 0.209E-01
RMM: 12 -0.155681706915E+04 0.74613E-03 -0.58976E-04 2467 0.157E-02 0.115E-01
RMM: 13 -0.155681681599E+04 0.25316E-03 -0.21657E-04 2365 0.968E-03 0.686E-02
RMM: 14 -0.155681673048E+04 0.85507E-04 -0.73215E-05 2268 0.566E-03 0.512E-02
RMM: 15 -0.155681670100E+04 0.29480E-04 -0.25478E-05 1593 0.328E-03 0.312E-02
RMM: 16 -0.155681669410E+04 0.69020E-05 -0.12580E-05 1383 0.217E-03
515 T= 1538. E= -.14729032E+04 F= -.15568167E+04 E0= -.15567985E+04 EK= 0.57073E+02 SP= 0.27E+02 SK= 0.51E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155670895527E+04 0.10775E+00 -0.15296E+00 2420 0.890E-01 0.681E-01
RMM: 2 -0.155675749383E+04 -0.48539E-01 -0.36614E-01 2890 0.330E-01 0.902E-01
RMM: 3 -0.155733400953E+04 -0.57652E+00 -0.80575E-02 2583 0.156E-01 0.503E+00
RMM: 4 -0.155710885534E+04 0.22515E+00 -0.46096E-02 2468 0.124E-01 0.457E+00
RMM: 5 -0.155677062034E+04 0.33823E+00 -0.20827E-02 2478 0.934E-02 0.109E+00
RMM: 6 -0.155676844352E+04 0.21768E-02 -0.10881E-02 2532 0.657E-02 0.799E-01
RMM: 7 -0.155675060945E+04 0.17834E-01 -0.54088E-03 2496 0.413E-02 0.547E-01
RMM: 8 -0.155674848847E+04 0.21210E-02 -0.28798E-03 2467 0.335E-02 0.343E-01
RMM: 9 -0.155675334108E+04 -0.48526E-02 -0.23065E-03 2571 0.267E-02 0.422E-01
RMM: 10 -0.155675215966E+04 0.11814E-02 -0.25200E-03 2683 0.239E-02 0.329E-01
RMM: 11 -0.155674847739E+04 0.36823E-02 -0.17589E-03 2674 0.218E-02 0.207E-01
RMM: 12 -0.155674736710E+04 0.11103E-02 -0.73946E-04 2480 0.168E-02 0.140E-01
RMM: 13 -0.155674688465E+04 0.48245E-03 -0.25835E-04 2417 0.108E-02 0.729E-02
RMM: 14 -0.155674680674E+04 0.77910E-04 -0.86045E-05 2299 0.615E-03 0.417E-02
RMM: 15 -0.155674678850E+04 0.18233E-04 -0.28708E-05 1649 0.347E-03 0.246E-02
RMM: 16 -0.155674678475E+04 0.37498E-05 -0.11583E-05 1369 0.221E-03
516 T= 1526. E= -.14728848E+04 F= -.15567468E+04 E0= -.15567243E+04 EK= 0.56621E+02 SP= 0.27E+02 SK= 0.59E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155681998997E+04 -0.73201E-01 -0.16058E+00 2420 0.912E-01 0.685E-01
RMM: 2 -0.155688464744E+04 -0.64657E-01 -0.39648E-01 2895 0.337E-01 0.976E-01
RMM: 3 -0.155731302870E+04 -0.42838E+00 -0.79545E-02 2628 0.153E-01 0.489E+00
RMM: 4 -0.155721635906E+04 0.96670E-01 -0.55824E-02 2505 0.132E-01 0.323E+00
RMM: 5 -0.155717301453E+04 0.43345E-01 -0.37112E-02 2531 0.106E-01 0.342E+00
RMM: 6 -0.155686643346E+04 0.30658E+00 -0.20474E-02 2512 0.822E-02 0.569E-01
RMM: 7 -0.155686359512E+04 0.28383E-02 -0.86267E-03 2569 0.534E-02 0.426E-01
RMM: 8 -0.155686301917E+04 0.57594E-03 -0.31341E-03 2441 0.346E-02 0.359E-01
RMM: 9 -0.155686872945E+04 -0.57103E-02 -0.31458E-03 2621 0.280E-02 0.509E-01
RMM: 10 -0.155686311813E+04 0.56113E-02 -0.18418E-03 2538 0.233E-02 0.319E-01
RMM: 11 -0.155686186181E+04 0.12563E-02 -0.13850E-03 2589 0.220E-02 0.215E-01
RMM: 12 -0.155686110992E+04 0.75189E-03 -0.67006E-04 2481 0.163E-02 0.128E-01
RMM: 13 -0.155686085586E+04 0.25406E-03 -0.28858E-04 2420 0.111E-02 0.865E-02
RMM: 14 -0.155686070334E+04 0.15252E-03 -0.10521E-04 2309 0.691E-03 0.495E-02
RMM: 15 -0.155686068224E+04 0.21097E-04 -0.33540E-05 1702 0.388E-03 0.285E-02
RMM: 16 -0.155686067180E+04 0.10441E-04 -0.15607E-05 1397 0.245E-03 0.191E-02
RMM: 17 -0.155686066664E+04 0.51634E-05 -0.78988E-06 1368 0.171E-03
517 T= 1519. E= -.14728636E+04 F= -.15568607E+04 E0= -.15568357E+04 EK= 0.56334E+02 SP= 0.28E+02 SK= 0.66E-01
Information: wavefunction orthogonal band 1206 0.8982
Information: wavefunction orthogonal band 1210 0.8882
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155744710146E+04 -0.58643E+00 -0.15917E+00 2420 0.914E-01 0.653E-01
RMM: 2 -0.155752223704E+04 -0.75136E-01 -0.40060E-01 2900 0.333E-01 0.133E+00
RMM: 3 -0.155773870110E+04 -0.21646E+00 -0.70421E-02 2654 0.146E-01 0.371E+00
RMM: 4 -0.155799933120E+04 -0.26063E+00 -0.49617E-02 2549 0.117E-01 0.400E+00
RMM: 5 -0.155758201490E+04 0.41732E+00 -0.24666E-02 2495 0.924E-02 0.220E+00
RMM: 6 -0.155749255778E+04 0.89457E-01 -0.14316E-02 2513 0.714E-02 0.545E-01
RMM: 7 -0.155749350378E+04 -0.94600E-03 -0.88215E-03 2636 0.464E-02 0.456E-01
RMM: 8 -0.155749044582E+04 0.30580E-02 -0.31163E-03 2448 0.335E-02 0.348E-01
RMM: 9 -0.155749463935E+04 -0.41935E-02 -0.21909E-03 2522 0.267E-02 0.323E-01
RMM: 10 -0.155749408150E+04 0.55785E-03 -0.21939E-03 2656 0.214E-02 0.389E-01
RMM: 11 -0.155748973745E+04 0.43441E-02 -0.15260E-03 2586 0.226E-02 0.264E-01
RMM: 12 -0.155748862105E+04 0.11164E-02 -0.74017E-04 2492 0.174E-02 0.107E-01
RMM: 13 -0.155748847955E+04 0.14150E-03 -0.25642E-04 2420 0.111E-02 0.750E-02
RMM: 14 -0.155748843646E+04 0.43096E-04 -0.88275E-05 2300 0.623E-03 0.498E-02
RMM: 15 -0.155748841831E+04 0.18141E-04 -0.33484E-05 1681 0.367E-03 0.308E-02
RMM: 16 -0.155748840872E+04 0.95971E-05 -0.13909E-05 1374 0.242E-03
518 T= 1524. E= -.14728557E+04 F= -.15574884E+04 E0= -.15574617E+04 EK= 0.56530E+02 SP= 0.28E+02 SK= 0.72E-01
Information: wavefunction orthogonal band 1207 0.8998
Information: wavefunction orthogonal band 1208 0.8982
Information: wavefunction orthogonal band 1209 0.8994
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155879071356E+04 -0.13023E+01 -0.14010E+00 2420 0.870E-01 0.660E-01
RMM: 2 -0.155887991491E+04 -0.89201E-01 -0.34573E-01 2894 0.312E-01 0.154E+00
RMM: 3 -0.155899294432E+04 -0.11303E+00 -0.61286E-02 2615 0.138E-01 0.281E+00
RMM: 4 -0.155902100524E+04 -0.28061E-01 -0.31749E-02 2487 0.104E-01 0.328E+00
RMM: 5 -0.155891171654E+04 0.10929E+00 -0.16068E-02 2497 0.749E-02 0.179E+00
RMM: 6 -0.155883905060E+04 0.72666E-01 -0.10343E-02 2523 0.593E-02 0.648E-01
RMM: 7 -0.155882768275E+04 0.11368E-01 -0.42283E-03 2453 0.420E-02 0.412E-01
RMM: 8 -0.155883279393E+04 -0.51112E-02 -0.30049E-03 2537 0.308E-02 0.522E-01
RMM: 9 -0.155882930752E+04 0.34864E-02 -0.21829E-03 2564 0.244E-02 0.338E-01
RMM: 10 -0.155882730359E+04 0.20039E-02 -0.16976E-03 2589 0.232E-02 0.231E-01
RMM: 11 -0.155882690687E+04 0.39672E-03 -0.10422E-03 2526 0.190E-02 0.185E-01
RMM: 12 -0.155882602785E+04 0.87901E-03 -0.45008E-04 2450 0.137E-02 0.106E-01
RMM: 13 -0.155882580626E+04 0.22159E-03 -0.17915E-04 2375 0.901E-03 0.615E-02
RMM: 14 -0.155882577674E+04 0.29524E-04 -0.74341E-05 2218 0.544E-03 0.486E-02
RMM: 15 -0.155882574844E+04 0.28300E-04 -0.28752E-05 1632 0.345E-03 0.263E-02
RMM: 16 -0.155882574329E+04 0.51486E-05 -0.12291E-05 1369 0.224E-03
519 T= 1547. E= -.14728797E+04 F= -.15588257E+04 E0= -.15587973E+04 EK= 0.57378E+02 SP= 0.28E+02 SK= 0.83E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156059013480E+04 -0.17644E+01 -0.13072E+00 2420 0.835E-01 0.643E-01
RMM: 2 -0.156067211310E+04 -0.81978E-01 -0.33457E-01 2895 0.302E-01 0.139E+00
RMM: 3 -0.156081504652E+04 -0.14293E+00 -0.59883E-02 2627 0.134E-01 0.286E+00
RMM: 4 -0.156105174472E+04 -0.23670E+00 -0.41575E-02 2488 0.112E-01 0.448E+00
RMM: 5 -0.156067110376E+04 0.38064E+00 -0.19491E-02 2487 0.852E-02 0.174E+00
RMM: 6 -0.156063423529E+04 0.36868E-01 -0.11367E-02 2514 0.673E-02 0.619E-01
RMM: 7 -0.156062704583E+04 0.71895E-02 -0.40658E-03 2454 0.402E-02 0.428E-01
RMM: 8 -0.156063291156E+04 -0.58657E-02 -0.36531E-03 2576 0.315E-02 0.533E-01
RMM: 9 -0.156063077950E+04 0.21321E-02 -0.29737E-03 2612 0.268E-02 0.366E-01
RMM: 10 -0.156062524446E+04 0.55350E-02 -0.15514E-03 2547 0.224E-02 0.197E-01
RMM: 11 -0.156062536027E+04 -0.11581E-03 -0.10028E-03 2526 0.187E-02 0.210E-01
RMM: 12 -0.156062438510E+04 0.97517E-03 -0.50453E-04 2465 0.143E-02 0.104E-01
RMM: 13 -0.156062421046E+04 0.17464E-03 -0.19430E-04 2407 0.955E-03 0.630E-02
RMM: 14 -0.156062416993E+04 0.40531E-04 -0.73848E-05 2238 0.554E-03 0.496E-02
RMM: 15 -0.156062414841E+04 0.21522E-04 -0.29870E-05 1649 0.355E-03 0.233E-02
RMM: 16 -0.156062414436E+04 0.40527E-05 -0.12726E-05 1371 0.225E-03
520 T= 1580. E= -.14729330E+04 F= -.15606241E+04 E0= -.15605930E+04 EK= 0.58604E+02 SP= 0.29E+02 SK= 0.10E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156225291987E+04 -0.16288E+01 -0.13649E+00 2420 0.856E-01 0.665E-01
RMM: 2 -0.156229060394E+04 -0.37684E-01 -0.34307E-01 2896 0.307E-01 0.556E-01
RMM: 3 -0.156333666696E+04 -0.10461E+01 -0.96232E-02 2581 0.163E-01 0.757E+00
RMM: 4 -0.156243556470E+04 0.90110E+00 -0.53032E-02 2477 0.137E-01 0.214E+00
RMM: 5 -0.156250936159E+04 -0.73797E-01 -0.27721E-02 2554 0.992E-02 0.326E+00
RMM: 6 -0.156230032727E+04 0.20903E+00 -0.17181E-02 2525 0.734E-02 0.100E+00
RMM: 7 -0.156229104560E+04 0.92817E-02 -0.89715E-03 2537 0.546E-02 0.416E-01
RMM: 8 -0.156229064379E+04 0.40181E-03 -0.34275E-03 2491 0.349E-02 0.378E-01
RMM: 9 -0.156229273466E+04 -0.20909E-02 -0.18536E-03 2469 0.261E-02 0.280E-01
RMM: 10 -0.156229454086E+04 -0.18062E-02 -0.18149E-03 2629 0.193E-02 0.414E-01
RMM: 11 -0.156228948222E+04 0.50586E-02 -0.15803E-03 2636 0.221E-02 0.260E-01
RMM: 12 -0.156228846788E+04 0.10143E-02 -0.97316E-04 2595 0.183E-02 0.159E-01
RMM: 13 -0.156228809054E+04 0.37734E-03 -0.32989E-04 2434 0.123E-02 0.912E-02
RMM: 14 -0.156228798527E+04 0.10528E-03 -0.11188E-04 2308 0.707E-03 0.432E-02
RMM: 15 -0.156228797514E+04 0.10131E-04 -0.42536E-05 1787 0.403E-03 0.264E-02
RMM: 16 -0.156228797154E+04 0.35945E-05 -0.17324E-05 1428 0.261E-03
521 T= 1607. E= -.14729769E+04 F= -.15622880E+04 E0= -.15622516E+04 EK= 0.59618E+02 SP= 0.30E+02 SK= 0.14E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156327794451E+04 -0.98997E+00 -0.14505E+00 2420 0.886E-01 0.729E-01
RMM: 2 -0.156332694212E+04 -0.48998E-01 -0.34991E-01 2885 0.318E-01 0.913E-01
RMM: 3 -0.156407248496E+04 -0.74554E+00 -0.89980E-02 2576 0.161E-01 0.562E+00
RMM: 4 -0.156368949784E+04 0.38299E+00 -0.57097E-02 2486 0.130E-01 0.300E+00
RMM: 5 -0.156341686165E+04 0.27264E+00 -0.21619E-02 2492 0.894E-02 0.273E+00
RMM: 6 -0.156332280923E+04 0.94052E-01 -0.16946E-02 2541 0.746E-02 0.650E-01
RMM: 7 -0.156331765313E+04 0.51561E-02 -0.65996E-03 2493 0.509E-02 0.495E-01
RMM: 8 -0.156332772779E+04 -0.10075E-01 -0.39300E-03 2511 0.351E-02 0.733E-01
RMM: 9 -0.156331646960E+04 0.11258E-01 -0.23260E-03 2509 0.278E-02 0.338E-01
RMM: 10 -0.156331622933E+04 0.24027E-03 -0.17298E-03 2553 0.232E-02 0.277E-01
RMM: 11 -0.156331517452E+04 0.10548E-02 -0.13419E-03 2559 0.219E-02 0.220E-01
RMM: 12 -0.156331448303E+04 0.69149E-03 -0.66020E-04 2458 0.173E-02 0.152E-01
RMM: 13 -0.156331424447E+04 0.23857E-03 -0.25019E-04 2409 0.109E-02 0.734E-02
RMM: 14 -0.156331418654E+04 0.57930E-04 -0.96594E-05 2320 0.620E-03 0.479E-02
RMM: 15 -0.156331417131E+04 0.15229E-04 -0.44367E-05 1789 0.398E-03 0.329E-02
RMM: 16 -0.156331416624E+04 0.50649E-05 -0.21495E-05 1489 0.278E-03
522 T= 1615. E= -.14729963E+04 F= -.15633142E+04 E0= -.15632711E+04 EK= 0.59907E+02 SP= 0.30E+02 SK= 0.19E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156343291952E+04 -0.11875E+00 -0.15064E+00 2420 0.892E-01 0.702E-01
RMM: 2 -0.156354140145E+04 -0.10848E+00 -0.37939E-01 2874 0.329E-01 0.177E+00
RMM: 3 -0.156371468876E+04 -0.17329E+00 -0.70728E-02 2607 0.147E-01 0.387E+00
RMM: 4 -0.156408504744E+04 -0.37036E+00 -0.63076E-02 2583 0.130E-01 0.445E+00
RMM: 5 -0.156366009363E+04 0.42495E+00 -0.37690E-02 2529 0.109E-01 0.326E+00
RMM: 6 -0.156347782092E+04 0.18227E+00 -0.22851E-02 2532 0.891E-02 0.635E-01
RMM: 7 -0.156347700042E+04 0.82050E-03 -0.70597E-03 2529 0.505E-02 0.507E-01
RMM: 8 -0.156349953147E+04 -0.22531E-01 -0.66413E-03 2608 0.380E-02 0.768E-01
RMM: 9 -0.156347369370E+04 0.25838E-01 -0.31915E-03 2515 0.307E-02 0.280E-01
RMM: 10 -0.156347313422E+04 0.55948E-03 -0.12762E-03 2439 0.235E-02 0.240E-01
RMM: 11 -0.156347301741E+04 0.11681E-03 -0.11769E-03 2575 0.200E-02 0.199E-01
RMM: 12 -0.156347281051E+04 0.20691E-03 -0.61372E-04 2484 0.159E-02 0.123E-01
RMM: 13 -0.156347243106E+04 0.37945E-03 -0.23416E-04 2415 0.959E-03 0.746E-02
RMM: 14 -0.156347228610E+04 0.14496E-03 -0.86795E-05 2296 0.596E-03 0.440E-02
RMM: 15 -0.156347227082E+04 0.15280E-04 -0.41199E-05 1757 0.370E-03 0.341E-02
RMM: 16 -0.156347225764E+04 0.13182E-04 -0.19796E-05 1452 0.278E-03 0.224E-02
RMM: 17 -0.156347225507E+04 0.25697E-05 -0.10241E-05 1368 0.204E-03
523 T= 1597. E= -.14730004E+04 F= -.15634723E+04 E0= -.15634252E+04 EK= 0.59233E+02 SP= 0.31E+02 SK= 0.24E+00
Information: wavefunction orthogonal band 1208 0.8995
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156273331153E+04 0.73895E+00 -0.16090E+00 2420 0.906E-01 0.682E-01
RMM: 2 -0.156281616706E+04 -0.82856E-01 -0.43085E-01 2905 0.341E-01 0.140E+00
RMM: 3 -0.156309585946E+04 -0.27969E+00 -0.75054E-02 2614 0.151E-01 0.437E+00
RMM: 4 -0.156339668388E+04 -0.30082E+00 -0.60793E-02 2523 0.135E-01 0.543E+00
RMM: 5 -0.156291358036E+04 0.48310E+00 -0.33608E-02 2507 0.109E-01 0.177E+00
RMM: 6 -0.156279203742E+04 0.12154E+00 -0.14736E-02 2515 0.716E-02 0.689E-01
RMM: 7 -0.156278359406E+04 0.84434E-02 -0.65751E-03 2510 0.481E-02 0.548E-01
RMM: 8 -0.156279347065E+04 -0.98766E-02 -0.45576E-03 2532 0.370E-02 0.761E-01
RMM: 9 -0.156278072115E+04 0.12750E-01 -0.25542E-03 2518 0.291E-02 0.341E-01
RMM: 10 -0.156277998405E+04 0.73709E-03 -0.14271E-03 2495 0.234E-02 0.241E-01
RMM: 11 -0.156277998762E+04 -0.35659E-05 -0.12575E-03 2578 0.205E-02 0.235E-01
RMM: 12 -0.156277895999E+04 0.10276E-02 -0.70553E-04 2489 0.168E-02 0.142E-01
RMM: 13 -0.156277868799E+04 0.27201E-03 -0.26225E-04 2417 0.112E-02 0.593E-02
RMM: 14 -0.156277865949E+04 0.28502E-04 -0.90223E-05 2315 0.607E-03 0.385E-02
RMM: 15 -0.156277864574E+04 0.13744E-04 -0.43753E-05 1773 0.373E-03 0.293E-02
RMM: 16 -0.156277864498E+04 0.76611E-06 -0.18554E-05 1441 0.265E-03
524 T= 1554. E= -.14729757E+04 F= -.15627786E+04 E0= -.15627334E+04 EK= 0.57659E+02 SP= 0.32E+02 SK= 0.29E+00
Information: wavefunction orthogonal band 1210 0.8950
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156150662706E+04 0.12720E+01 -0.16461E+00 2420 0.931E-01 0.678E-01
RMM: 2 -0.156155641428E+04 -0.49787E-01 -0.40787E-01 2903 0.344E-01 0.787E-01
RMM: 3 -0.156243454905E+04 -0.87813E+00 -0.91037E-02 2587 0.163E-01 0.646E+00
RMM: 4 -0.156170419553E+04 0.73035E+00 -0.47635E-02 2456 0.133E-01 0.327E+00
RMM: 5 -0.156164359414E+04 0.60601E-01 -0.23428E-02 2508 0.960E-02 0.188E+00
RMM: 6 -0.156158787235E+04 0.55722E-01 -0.16473E-02 2573 0.675E-02 0.906E-01
RMM: 7 -0.156155396545E+04 0.33907E-01 -0.58139E-03 2451 0.471E-02 0.522E-01
RMM: 8 -0.156156474679E+04 -0.10781E-01 -0.52618E-03 2569 0.380E-02 0.827E-01
RMM: 9 -0.156155223692E+04 0.12510E-01 -0.30374E-03 2530 0.314E-02 0.348E-01
RMM: 10 -0.156155074676E+04 0.14902E-02 -0.14103E-03 2473 0.236E-02 0.265E-01
RMM: 11 -0.156155022165E+04 0.52511E-03 -0.11253E-03 2533 0.206E-02 0.184E-01
RMM: 12 -0.156155015035E+04 0.71297E-04 -0.70630E-04 2502 0.167E-02 0.167E-01
RMM: 13 -0.156154957871E+04 0.57164E-03 -0.28444E-04 2418 0.115E-02 0.839E-02
RMM: 14 -0.156154950735E+04 0.71356E-04 -0.10143E-04 2317 0.670E-03 0.485E-02
RMM: 15 -0.156154948995E+04 0.17398E-04 -0.37562E-05 1726 0.384E-03 0.335E-02
RMM: 16 -0.156154948171E+04 0.82439E-05 -0.16519E-05 1418 0.260E-03
525 T= 1497. E= -.14729496E+04 F= -.15615495E+04 E0= -.15615128E+04 EK= 0.55529E+02 SP= 0.33E+02 SK= 0.30E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156014195194E+04 0.14075E+01 -0.16753E+00 2420 0.943E-01 0.662E-01
RMM: 2 -0.156022766521E+04 -0.85713E-01 -0.41779E-01 2905 0.347E-01 0.157E+00
RMM: 3 -0.156039289695E+04 -0.16523E+00 -0.71865E-02 2646 0.149E-01 0.357E+00
RMM: 4 -0.156096387803E+04 -0.57098E+00 -0.56262E-02 2511 0.129E-01 0.545E+00
RMM: 5 -0.156023226762E+04 0.73161E+00 -0.27856E-02 2491 0.104E-01 0.149E+00
RMM: 6 -0.156019733049E+04 0.34937E-01 -0.14123E-02 2497 0.732E-02 0.708E-01
RMM: 7 -0.156019013612E+04 0.71944E-02 -0.59914E-03 2516 0.452E-02 0.464E-01
RMM: 8 -0.156020182144E+04 -0.11685E-01 -0.51869E-03 2593 0.366E-02 0.581E-01
RMM: 9 -0.156019103480E+04 0.10787E-01 -0.35676E-03 2597 0.293E-02 0.477E-01
RMM: 10 -0.156018620279E+04 0.48320E-02 -0.17645E-03 2509 0.258E-02 0.245E-01
RMM: 11 -0.156018664071E+04 -0.43792E-03 -0.14542E-03 2567 0.229E-02 0.223E-01
RMM: 12 -0.156018567323E+04 0.96748E-03 -0.69964E-04 2458 0.175E-02 0.127E-01
RMM: 13 -0.156018546109E+04 0.21214E-03 -0.22305E-04 2398 0.103E-02 0.746E-02
RMM: 14 -0.156018540357E+04 0.57522E-04 -0.77474E-05 2246 0.576E-03 0.486E-02
RMM: 15 -0.156018536845E+04 0.35123E-04 -0.33608E-05 1683 0.361E-03 0.286E-02
RMM: 16 -0.156018536553E+04 0.29218E-05 -0.15081E-05 1391 0.242E-03
526 T= 1437. E= -.14729211E+04 F= -.15601854E+04 E0= -.15601608E+04 EK= 0.53305E+02 SP= 0.34E+02 SK= 0.28E+00
Information: wavefunction orthogonal band 1209 0.8766
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155899688614E+04 0.11885E+01 -0.15729E+00 2420 0.903E-01 0.619E-01
RMM: 2 -0.155915858134E+04 -0.16170E+00 -0.40325E-01 2889 0.338E-01 0.216E+00
RMM: 3 -0.155911766533E+04 0.40916E-01 -0.68964E-02 2631 0.147E-01 0.207E+00
RMM: 4 -0.155914900467E+04 -0.31339E-01 -0.41903E-02 2601 0.108E-01 0.228E+00
RMM: 5 -0.155924407160E+04 -0.95067E-01 -0.22893E-02 2505 0.857E-02 0.324E+00
RMM: 6 -0.155905997776E+04 0.18409E+00 -0.12033E-02 2508 0.645E-02 0.895E-01
RMM: 7 -0.155904043929E+04 0.19538E-01 -0.48402E-03 2451 0.470E-02 0.447E-01
RMM: 8 -0.155905403989E+04 -0.13601E-01 -0.53635E-03 2644 0.352E-02 0.711E-01
RMM: 9 -0.155904364101E+04 0.10399E-01 -0.39662E-03 2643 0.320E-02 0.427E-01
RMM: 10 -0.155903931514E+04 0.43259E-02 -0.19687E-03 2528 0.266E-02 0.196E-01
RMM: 11 -0.155903946354E+04 -0.14840E-03 -0.12369E-03 2523 0.207E-02 0.205E-01
RMM: 12 -0.155903856655E+04 0.89699E-03 -0.54467E-04 2453 0.152E-02 0.134E-01
RMM: 13 -0.155903835171E+04 0.21485E-03 -0.20864E-04 2400 0.986E-03 0.748E-02
RMM: 14 -0.155903830654E+04 0.45171E-04 -0.74086E-05 2248 0.576E-03 0.443E-02
RMM: 15 -0.155903828769E+04 0.18841E-04 -0.35307E-05 1681 0.356E-03 0.285E-02
RMM: 16 -0.155903828011E+04 0.75850E-05 -0.15295E-05 1406 0.242E-03
527 T= 1385. E= -.14729028E+04 F= -.15590383E+04 E0= -.15590244E+04 EK= 0.51375E+02 SP= 0.35E+02 SK= 0.23E+00
Information: wavefunction orthogonal band 1210 0.8791
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155832989419E+04 0.70839E+00 -0.15673E+00 2420 0.904E-01 0.631E-01
RMM: 2 -0.155851300294E+04 -0.18311E+00 -0.36354E-01 2861 0.337E-01 0.233E+00
RMM: 3 -0.155843122218E+04 0.81781E-01 -0.67124E-02 2616 0.145E-01 0.182E+00
RMM: 4 -0.155851903878E+04 -0.87817E-01 -0.48123E-02 2640 0.109E-01 0.162E+00
RMM: 5 -0.155867557962E+04 -0.15654E+00 -0.26583E-02 2520 0.828E-02 0.448E+00
RMM: 6 -0.155837112605E+04 0.30445E+00 -0.13728E-02 2516 0.703E-02 0.628E-01
RMM: 7 -0.155837287356E+04 -0.17475E-02 -0.71583E-03 2511 0.545E-02 0.622E-01
RMM: 8 -0.155837968437E+04 -0.68108E-02 -0.54658E-03 2601 0.368E-02 0.648E-01
RMM: 9 -0.155837189022E+04 0.77942E-02 -0.37076E-03 2603 0.316E-02 0.399E-01
RMM: 10 -0.155836743042E+04 0.44598E-02 -0.17405E-03 2491 0.259E-02 0.208E-01
RMM: 11 -0.155836728019E+04 0.15023E-03 -0.10754E-03 2472 0.210E-02 0.183E-01
RMM: 12 -0.155836679579E+04 0.48440E-03 -0.46652E-04 2424 0.149E-02 0.881E-02
RMM: 13 -0.155836672308E+04 0.72708E-04 -0.16278E-04 2380 0.869E-03 0.603E-02
RMM: 14 -0.155836668267E+04 0.40411E-04 -0.74442E-05 2212 0.522E-03 0.490E-02
RMM: 15 -0.155836664526E+04 0.37408E-04 -0.31499E-05 1672 0.356E-03 0.281E-02
RMM: 16 -0.155836664136E+04 0.39003E-05 -0.15350E-05 1392 0.249E-03
528 T= 1349. E= -.14728776E+04 F= -.15583666E+04 E0= -.15583591E+04 EK= 0.50048E+02 SP= 0.35E+02 SK= 0.17E+00
Information: wavefunction orthogonal band 1206 0.8848
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155846096294E+04 -0.94318E-01 -0.15959E+00 2420 0.922E-01 0.670E-01
RMM: 2 -0.155851493727E+04 -0.53974E-01 -0.34421E-01 2860 0.337E-01 0.105E+00
RMM: 3 -0.155885876394E+04 -0.34383E+00 -0.73446E-02 2577 0.152E-01 0.396E+00
RMM: 4 -0.155884396959E+04 0.14794E-01 -0.59951E-02 2584 0.122E-01 0.274E+00
RMM: 5 -0.155870869404E+04 0.13528E+00 -0.28072E-02 2527 0.940E-02 0.409E+00
RMM: 6 -0.155850199157E+04 0.20670E+00 -0.22019E-02 2564 0.866E-02 0.606E-01
RMM: 7 -0.155850002479E+04 0.19668E-02 -0.79697E-03 2508 0.561E-02 0.528E-01
RMM: 8 -0.155851241565E+04 -0.12391E-01 -0.53951E-03 2543 0.389E-02 0.779E-01
RMM: 9 -0.155849919905E+04 0.13217E-01 -0.32256E-03 2535 0.320E-02 0.352E-01
RMM: 10 -0.155849770048E+04 0.14986E-02 -0.21190E-03 2545 0.268E-02 0.258E-01
RMM: 11 -0.155849761946E+04 0.81024E-04 -0.15314E-03 2546 0.228E-02 0.199E-01
RMM: 12 -0.155849617136E+04 0.14481E-02 -0.71282E-04 2461 0.169E-02 0.130E-01
RMM: 13 -0.155849594319E+04 0.22816E-03 -0.23559E-04 2412 0.103E-02 0.827E-02
RMM: 14 -0.155849589456E+04 0.48631E-04 -0.90587E-05 2322 0.609E-03 0.517E-02
RMM: 15 -0.155849586072E+04 0.33848E-04 -0.39174E-05 1713 0.369E-03 0.279E-02
RMM: 16 -0.155849585913E+04 0.15839E-05 -0.15929E-05 1404 0.248E-03
529 T= 1338. E= -.14728614E+04 F= -.15584959E+04 E0= -.15584903E+04 EK= 0.49650E+02 SP= 0.36E+02 SK= 0.10E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155957453709E+04 -0.10787E+01 -0.15014E+00 2420 0.892E-01 0.662E-01
RMM: 2 -0.155965692301E+04 -0.82386E-01 -0.34565E-01 2873 0.326E-01 0.144E+00
RMM: 3 -0.155983226924E+04 -0.17535E+00 -0.66266E-02 2633 0.142E-01 0.321E+00
RMM: 4 -0.156015058171E+04 -0.31831E+00 -0.55489E-02 2523 0.129E-01 0.633E+00
RMM: 5 -0.155978078410E+04 0.36980E+00 -0.42764E-02 2541 0.118E-01 0.208E+00
RMM: 6 -0.155961755188E+04 0.16323E+00 -0.14723E-02 2448 0.813E-02 0.499E-01
RMM: 7 -0.155962309250E+04 -0.55406E-02 -0.67538E-03 2512 0.487E-02 0.709E-01
RMM: 8 -0.155961964778E+04 0.34447E-02 -0.49976E-03 2547 0.374E-02 0.676E-01
RMM: 9 -0.155961123579E+04 0.84120E-02 -0.23077E-03 2480 0.303E-02 0.258E-01
RMM: 10 -0.155961147769E+04 -0.24189E-03 -0.14343E-03 2492 0.237E-02 0.237E-01
RMM: 11 -0.155961100712E+04 0.47057E-03 -0.96933E-04 2525 0.188E-02 0.193E-01
RMM: 12 -0.155961042364E+04 0.58347E-03 -0.47639E-04 2438 0.144E-02 0.903E-02
RMM: 13 -0.155961030251E+04 0.12114E-03 -0.17361E-04 2393 0.840E-03 0.713E-02
RMM: 14 -0.155961024367E+04 0.58833E-04 -0.70246E-05 2120 0.498E-03 0.345E-02
RMM: 15 -0.155961022425E+04 0.19424E-04 -0.29204E-05 1637 0.327E-03 0.234E-02
RMM: 16 -0.155961021942E+04 0.48272E-05 -0.12987E-05 1369 0.226E-03
530 T= 1357. E= -.14728841E+04 F= -.15596102E+04 E0= -.15596022E+04 EK= 0.50329E+02 SP= 0.36E+02 SK= 0.56E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156136955185E+04 -0.17593E+01 -0.14108E+00 2420 0.852E-01 0.614E-01
RMM: 2 -0.156143756246E+04 -0.68011E-01 -0.35786E-01 2895 0.317E-01 0.117E+00
RMM: 3 -0.156161397113E+04 -0.17641E+00 -0.63119E-02 2632 0.139E-01 0.321E+00
RMM: 4 -0.156170810577E+04 -0.94135E-01 -0.40749E-02 2505 0.115E-01 0.429E+00
RMM: 5 -0.156152598026E+04 0.18213E+00 -0.23959E-02 2517 0.906E-02 0.193E+00
RMM: 6 -0.156142700894E+04 0.98971E-01 -0.13392E-02 2499 0.689E-02 0.814E-01
RMM: 7 -0.156140832932E+04 0.18680E-01 -0.49565E-03 2459 0.450E-02 0.367E-01
RMM: 8 -0.156140980402E+04 -0.14747E-02 -0.24982E-03 2517 0.297E-02 0.419E-01
RMM: 9 -0.156141113720E+04 -0.13332E-02 -0.18724E-03 2540 0.243E-02 0.422E-01
RMM: 10 -0.156140937667E+04 0.17605E-02 -0.15512E-03 2618 0.204E-02 0.270E-01
RMM: 11 -0.156140747581E+04 0.19009E-02 -0.10711E-03 2575 0.197E-02 0.180E-01
RMM: 12 -0.156140714004E+04 0.33578E-03 -0.49779E-04 2454 0.150E-02 0.110E-01
RMM: 13 -0.156140696907E+04 0.17096E-03 -0.17268E-04 2370 0.889E-03 0.595E-02
RMM: 14 -0.156140692558E+04 0.43494E-04 -0.63269E-05 2107 0.524E-03 0.336E-02
RMM: 15 -0.156140692248E+04 0.31029E-05 -0.29699E-05 1642 0.325E-03
531 T= 1396. E= -.14729370E+04 F= -.15614069E+04 E0= -.15613942E+04 EK= 0.51773E+02 SP= 0.37E+02 SK= 0.29E-01
Information: wavefunction orthogonal band 1208 0.8943
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156316023394E+04 -0.17533E+01 -0.14787E+00 2420 0.867E-01 0.634E-01
RMM: 2 -0.156327433055E+04 -0.11410E+00 -0.38437E-01 2907 0.326E-01 0.184E+00
RMM: 3 -0.156332979904E+04 -0.55468E-01 -0.60909E-02 2667 0.137E-01 0.305E+00
RMM: 4 -0.156349171304E+04 -0.16191E+00 -0.53345E-02 2621 0.116E-01 0.253E+00
RMM: 5 -0.156345227919E+04 0.39434E-01 -0.32580E-02 2537 0.961E-02 0.314E+00
RMM: 6 -0.156320706500E+04 0.24521E+00 -0.18564E-02 2537 0.766E-02 0.716E-01
RMM: 7 -0.156320081091E+04 0.62541E-02 -0.66573E-03 2549 0.483E-02 0.333E-01
RMM: 8 -0.156320718970E+04 -0.63788E-02 -0.37459E-03 2539 0.336E-02 0.610E-01
RMM: 9 -0.156320395785E+04 0.32319E-02 -0.22129E-03 2515 0.270E-02 0.382E-01
RMM: 10 -0.156320149557E+04 0.24623E-02 -0.15641E-03 2549 0.225E-02 0.236E-01
RMM: 11 -0.156320015492E+04 0.13406E-02 -0.10629E-03 2521 0.199E-02 0.159E-01
RMM: 12 -0.156319966715E+04 0.48777E-03 -0.45726E-04 2435 0.144E-02 0.840E-02
RMM: 13 -0.156319953908E+04 0.12806E-03 -0.13470E-04 2363 0.787E-03 0.579E-02
RMM: 14 -0.156319948247E+04 0.56611E-04 -0.57959E-05 2001 0.470E-03 0.356E-02
RMM: 15 -0.156319947622E+04 0.62550E-05 -0.25046E-05 1583 0.315E-03
532 T= 1437. E= -.14729825E+04 F= -.15631995E+04 E0= -.15631843E+04 EK= 0.53301E+02 SP= 0.37E+02 SK= 0.15E-01
Information: wavefunction orthogonal band 1209 0.8784
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156434933405E+04 -0.11499E+01 -0.15463E+00 2420 0.893E-01 0.665E-01
RMM: 2 -0.156448630269E+04 -0.13697E+00 -0.38011E-01 2896 0.335E-01 0.221E+00
RMM: 3 -0.156450135965E+04 -0.15057E-01 -0.63050E-02 2667 0.140E-01 0.286E+00
RMM: 4 -0.156464324808E+04 -0.14189E+00 -0.61991E-02 2588 0.126E-01 0.314E+00
RMM: 5 -0.156467981989E+04 -0.36572E-01 -0.38547E-02 2546 0.105E-01 0.280E+00
RMM: 6 -0.156440052127E+04 0.27930E+00 -0.15052E-02 2484 0.716E-02 0.839E-01
RMM: 7 -0.156438916936E+04 0.11352E-01 -0.81924E-03 2573 0.505E-02 0.342E-01
RMM: 8 -0.156438968985E+04 -0.52049E-03 -0.31225E-03 2489 0.337E-02 0.385E-01
RMM: 9 -0.156438854081E+04 0.11490E-02 -0.17419E-03 2482 0.269E-02 0.228E-01
RMM: 10 -0.156438985740E+04 -0.13166E-02 -0.14596E-03 2545 0.228E-02 0.290E-01
RMM: 11 -0.156439357883E+04 -0.37214E-02 -0.15998E-03 2681 0.205E-02 0.388E-01
RMM: 12 -0.156438810216E+04 0.54767E-02 -0.78933E-04 2540 0.162E-02 0.114E-01
RMM: 13 -0.156438791622E+04 0.18594E-03 -0.21766E-04 2365 0.981E-03 0.673E-02
RMM: 14 -0.156438788302E+04 0.33198E-04 -0.84268E-05 2287 0.540E-03 0.368E-02
RMM: 15 -0.156438787381E+04 0.92160E-05 -0.32239E-05 1659 0.339E-03
533 T= 1464. E= -.14730021E+04 F= -.15643879E+04 E0= -.15643729E+04 EK= 0.54301E+02 SP= 0.37E+02 SK= 0.91E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156471137692E+04 -0.32349E+00 -0.15941E+00 2420 0.899E-01 0.663E-01
RMM: 2 -0.156477026008E+04 -0.58883E-01 -0.39268E-01 2903 0.341E-01 0.905E-01
RMM: 3 -0.156520751789E+04 -0.43726E+00 -0.78794E-02 2607 0.154E-01 0.446E+00
RMM: 4 -0.156506975979E+04 0.13776E+00 -0.49755E-02 2485 0.128E-01 0.403E+00
RMM: 5 -0.156486524200E+04 0.20452E+00 -0.27842E-02 2528 0.980E-02 0.237E+00
RMM: 6 -0.156477582366E+04 0.89418E-01 -0.17258E-02 2528 0.774E-02 0.987E-01
RMM: 7 -0.156475409652E+04 0.21727E-01 -0.60262E-03 2460 0.492E-02 0.399E-01
RMM: 8 -0.156475773124E+04 -0.36347E-02 -0.35577E-03 2560 0.341E-02 0.409E-01
RMM: 9 -0.156476107662E+04 -0.33454E-02 -0.34775E-03 2658 0.280E-02 0.423E-01
RMM: 10 -0.156475535253E+04 0.57241E-02 -0.21189E-03 2621 0.232E-02 0.297E-01
RMM: 11 -0.156475299946E+04 0.23531E-02 -0.13284E-03 2575 0.214E-02 0.207E-01
RMM: 12 -0.156475259908E+04 0.40038E-03 -0.59591E-04 2462 0.164E-02 0.139E-01
RMM: 13 -0.156475241031E+04 0.18878E-03 -0.24359E-04 2413 0.106E-02 0.871E-02
RMM: 14 -0.156475227604E+04 0.13427E-03 -0.89970E-05 2298 0.641E-03 0.427E-02
RMM: 15 -0.156475225330E+04 0.22738E-04 -0.33011E-05 1694 0.372E-03 0.250E-02
RMM: 16 -0.156475225015E+04 0.31477E-05 -0.14099E-05 1372 0.244E-03
534 T= 1470. E= -.14729956E+04 F= -.15647523E+04 E0= -.15647386E+04 EK= 0.54534E+02 SP= 0.37E+02 SK= 0.59E-02
Information: wavefunction orthogonal band 1207 0.8997
Information: wavefunction orthogonal band 1210 0.8780
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156442035717E+04 0.33190E+00 -0.16211E+00 2421 0.901E-01 0.628E-01
RMM: 2 -0.156454015191E+04 -0.11979E+00 -0.42102E-01 2896 0.345E-01 0.162E+00
RMM: 3 -0.156458354907E+04 -0.43397E-01 -0.68193E-02 2665 0.145E-01 0.267E+00
RMM: 4 -0.156484286813E+04 -0.25932E+00 -0.46950E-02 2533 0.118E-01 0.457E+00
RMM: 5 -0.156468497813E+04 0.15789E+00 -0.40174E-02 2578 0.107E-01 0.258E+00
RMM: 6 -0.156447271658E+04 0.21226E+00 -0.19372E-02 2510 0.837E-02 0.679E-01
RMM: 7 -0.156446613928E+04 0.65773E-02 -0.52067E-03 2477 0.478E-02 0.411E-01
RMM: 8 -0.156447302239E+04 -0.68831E-02 -0.38472E-03 2562 0.338E-02 0.555E-01
RMM: 9 -0.156446877592E+04 0.42465E-02 -0.32735E-03 2621 0.287E-02 0.441E-01
RMM: 10 -0.156446504795E+04 0.37280E-02 -0.17674E-03 2528 0.251E-02 0.247E-01
RMM: 11 -0.156446492615E+04 0.12180E-03 -0.12270E-03 2543 0.213E-02 0.185E-01
RMM: 12 -0.156446406097E+04 0.86518E-03 -0.52175E-04 2458 0.148E-02 0.114E-01
RMM: 13 -0.156446388034E+04 0.18063E-03 -0.17995E-04 2356 0.898E-03 0.715E-02
RMM: 14 -0.156446378214E+04 0.98198E-04 -0.69076E-05 2230 0.550E-03 0.384E-02
RMM: 15 -0.156446377490E+04 0.72422E-05 -0.30285E-05 1652 0.344E-03
535 T= 1460. E= -.14729686E+04 F= -.15644638E+04 E0= -.15644512E+04 EK= 0.54161E+02 SP= 0.37E+02 SK= 0.33E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156393019559E+04 0.53359E+00 -0.15938E+00 2420 0.886E-01 0.605E-01
RMM: 2 -0.156414219370E+04 -0.21200E+00 -0.44638E-01 2900 0.344E-01 0.263E+00
RMM: 3 -0.156402522741E+04 0.11697E+00 -0.70215E-02 2571 0.151E-01 0.148E+00
RMM: 4 -0.156407781163E+04 -0.52584E-01 -0.47397E-02 2675 0.107E-01 0.235E+00
RMM: 5 -0.156413484889E+04 -0.57037E-01 -0.22163E-02 2518 0.840E-02 0.282E+00
RMM: 6 -0.156400289117E+04 0.13196E+00 -0.12290E-02 2527 0.618E-02 0.114E+00
RMM: 7 -0.156397659697E+04 0.26294E-01 -0.58810E-03 2498 0.484E-02 0.379E-01
RMM: 8 -0.156398369595E+04 -0.70990E-02 -0.42089E-03 2565 0.353E-02 0.499E-01
RMM: 9 -0.156398584259E+04 -0.21466E-02 -0.37194E-03 2651 0.304E-02 0.603E-01
RMM: 10 -0.156397630640E+04 0.95362E-02 -0.23521E-03 2584 0.274E-02 0.238E-01
RMM: 11 -0.156397589579E+04 0.41061E-03 -0.12101E-03 2506 0.209E-02 0.192E-01
RMM: 12 -0.156397503545E+04 0.86035E-03 -0.47177E-04 2436 0.144E-02 0.962E-02
RMM: 13 -0.156397491087E+04 0.12458E-03 -0.15399E-04 2342 0.857E-03 0.655E-02
RMM: 14 -0.156397488063E+04 0.30245E-04 -0.59199E-05 2079 0.503E-03 0.426E-02
RMM: 15 -0.156397486695E+04 0.13673E-04 -0.27171E-05 1594 0.329E-03 0.279E-02
RMM: 16 -0.156397486026E+04 0.66975E-05 -0.12272E-05 1372 0.220E-03
536 T= 1446. E= -.14729384E+04 F= -.15639749E+04 E0= -.15639626E+04 EK= 0.53627E+02 SP= 0.37E+02 SK= 0.99E-03
Information: wavefunction orthogonal band 1206 0.8965
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156366648433E+04 0.30838E+00 -0.15089E+00 2420 0.856E-01 0.590E-01
RMM: 2 -0.156394008867E+04 -0.27360E+00 -0.42901E-01 2911 0.334E-01 0.313E+00
RMM: 3 -0.156374696961E+04 0.19312E+00 -0.67402E-02 2562 0.148E-01 0.149E+00
RMM: 4 -0.156443031654E+04 -0.68335E+00 -0.58756E-02 2556 0.124E-01 0.637E+00
RMM: 5 -0.156372201979E+04 0.70830E+00 -0.31508E-02 2505 0.109E-01 0.817E-01
RMM: 6 -0.156372411931E+04 -0.20995E-02 -0.12210E-02 2540 0.703E-02 0.556E-01
RMM: 7 -0.156372017792E+04 0.39414E-02 -0.52625E-03 2529 0.381E-02 0.555E-01
RMM: 8 -0.156371149856E+04 0.86794E-02 -0.29770E-03 2481 0.330E-02 0.372E-01
RMM: 9 -0.156371093286E+04 0.56570E-03 -0.18287E-03 2509 0.260E-02 0.259E-01
RMM: 10 -0.156371491012E+04 -0.39773E-02 -0.16977E-03 2630 0.199E-02 0.406E-01
RMM: 11 -0.156371090939E+04 0.40007E-02 -0.13286E-03 2659 0.194E-02 0.223E-01
RMM: 12 -0.156370951347E+04 0.13959E-02 -0.67221E-04 2528 0.154E-02 0.105E-01
RMM: 13 -0.156370926366E+04 0.24981E-03 -0.20165E-04 2388 0.979E-03 0.562E-02
RMM: 14 -0.156370924768E+04 0.15985E-04 -0.66852E-05 2112 0.514E-03 0.442E-02
RMM: 15 -0.156370923313E+04 0.14552E-04 -0.28325E-05 1625 0.325E-03 0.309E-02
RMM: 16 -0.156370922722E+04 0.59058E-05 -0.13129E-05 1371 0.224E-03
537 T= 1438. E= -.14729294E+04 F= -.15637092E+04 E0= -.15636971E+04 EK= 0.53344E+02 SP= 0.37E+02 SK= 0.40E-06
Information: wavefunction orthogonal band 1210 0.8916
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156375565274E+04 -0.46420E-01 -0.14928E+00 2420 0.856E-01 0.636E-01
RMM: 2 -0.156398014980E+04 -0.22450E+00 -0.41979E-01 2893 0.328E-01 0.272E+00
RMM: 3 -0.156385092654E+04 0.12922E+00 -0.67882E-02 2578 0.148E-01 0.166E+00
RMM: 4 -0.156461552786E+04 -0.76460E+00 -0.63937E-02 2540 0.131E-01 0.708E+00
RMM: 5 -0.156382531612E+04 0.79021E+00 -0.37694E-02 2519 0.117E-01 0.117E+00
RMM: 6 -0.156381057140E+04 0.14745E-01 -0.11759E-02 2451 0.786E-02 0.642E-01
RMM: 7 -0.156381059666E+04 -0.25258E-04 -0.77586E-03 2622 0.418E-02 0.555E-01
RMM: 8 -0.156380292830E+04 0.76684E-02 -0.39850E-03 2492 0.370E-02 0.469E-01
RMM: 9 -0.156380669329E+04 -0.37650E-02 -0.26330E-03 2535 0.293E-02 0.530E-01
RMM: 10 -0.156380014924E+04 0.65440E-02 -0.17798E-03 2556 0.227E-02 0.256E-01
RMM: 11 -0.156379874577E+04 0.14035E-02 -0.11465E-03 2543 0.205E-02 0.198E-01
RMM: 12 -0.156379817044E+04 0.57533E-03 -0.53236E-04 2450 0.153E-02 0.982E-02
RMM: 13 -0.156379799970E+04 0.17075E-03 -0.18133E-04 2396 0.909E-03 0.603E-02
RMM: 14 -0.156379794065E+04 0.59041E-04 -0.72783E-05 2177 0.494E-03 0.459E-02
RMM: 15 -0.156379790398E+04 0.36671E-04 -0.29220E-05 1642 0.332E-03 0.287E-02
RMM: 16 -0.156379789881E+04 0.51691E-05 -0.12998E-05 1380 0.228E-03
538 T= 1441. E= -.14729338E+04 F= -.15637979E+04 E0= -.15637850E+04 EK= 0.53457E+02 SP= 0.37E+02 SK= 0.12E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156411438195E+04 -0.31648E+00 -0.15686E+00 2421 0.879E-01 0.661E-01
RMM: 2 -0.156420610195E+04 -0.91720E-01 -0.43259E-01 2918 0.330E-01 0.143E+00
RMM: 3 -0.156435335364E+04 -0.14725E+00 -0.67802E-02 2612 0.145E-01 0.301E+00
RMM: 4 -0.156494711330E+04 -0.59376E+00 -0.63125E-02 2527 0.134E-01 0.689E+00
RMM: 5 -0.156419534694E+04 0.75177E+00 -0.35921E-02 2514 0.117E-01 0.109E+00
RMM: 6 -0.156418599431E+04 0.93526E-02 -0.14002E-02 2503 0.771E-02 0.839E-01
RMM: 7 -0.156416224213E+04 0.23752E-01 -0.57614E-03 2485 0.453E-02 0.477E-01
RMM: 8 -0.156416956041E+04 -0.73183E-02 -0.45379E-03 2596 0.357E-02 0.516E-01
RMM: 9 -0.156416389730E+04 0.56631E-02 -0.24606E-03 2531 0.270E-02 0.438E-01
RMM: 10 -0.156416138933E+04 0.25080E-02 -0.17607E-03 2573 0.237E-02 0.293E-01
RMM: 11 -0.156416018160E+04 0.12077E-02 -0.11956E-03 2529 0.212E-02 0.214E-01
RMM: 12 -0.156415954780E+04 0.63380E-03 -0.59451E-04 2456 0.166E-02 0.128E-01
RMM: 13 -0.156415938060E+04 0.16720E-03 -0.22438E-04 2404 0.103E-02 0.787E-02
RMM: 14 -0.156415933757E+04 0.43027E-04 -0.83990E-05 2302 0.608E-03 0.503E-02
RMM: 15 -0.156415931944E+04 0.18134E-04 -0.34283E-05 1685 0.370E-03 0.308E-02
RMM: 16 -0.156415931515E+04 0.42933E-05 -0.16416E-05 1388 0.258E-03
539 T= 1453. E= -.14729421E+04 F= -.15641593E+04 E0= -.15641429E+04 EK= 0.53891E+02 SP= 0.37E+02 SK= 0.40E-02
Information: wavefunction orthogonal band 1207 0.8531
Information: wavefunction orthogonal band 1208 0.8933
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156463155078E+04 -0.47223E+00 -0.15322E+00 2421 0.878E-01 0.715E-01
RMM: 2 -0.156478649047E+04 -0.15494E+00 -0.39194E-01 2898 0.326E-01 0.200E+00
RMM: 3 -0.156482700949E+04 -0.40519E-01 -0.70181E-02 2606 0.147E-01 0.275E+00
RMM: 4 -0.156573150484E+04 -0.90450E+00 -0.75901E-02 2559 0.142E-01 0.779E+00
RMM: 5 -0.156479892969E+04 0.93258E+00 -0.52091E-02 2543 0.134E-01 0.250E+00
RMM: 6 -0.156467862024E+04 0.12031E+00 -0.19273E-02 2472 0.956E-02 0.669E-01
RMM: 7 -0.156467545358E+04 0.31667E-02 -0.80925E-03 2556 0.529E-02 0.505E-01
RMM: 8 -0.156468531388E+04 -0.98603E-02 -0.40891E-03 2520 0.362E-02 0.541E-01
RMM: 9 -0.156467734847E+04 0.79654E-02 -0.28266E-03 2543 0.276E-02 0.394E-01
RMM: 10 -0.156467303329E+04 0.43152E-02 -0.15735E-03 2507 0.243E-02 0.270E-01
RMM: 11 -0.156467328295E+04 -0.24966E-03 -0.10558E-03 2497 0.207E-02 0.191E-01
RMM: 12 -0.156467266554E+04 0.61741E-03 -0.56873E-04 2467 0.155E-02 0.108E-01
RMM: 13 -0.156467243278E+04 0.23276E-03 -0.20492E-04 2418 0.928E-03 0.783E-02
RMM: 14 -0.156467226718E+04 0.16560E-03 -0.86409E-05 2303 0.611E-03 0.412E-02
RMM: 15 -0.156467225491E+04 0.12277E-04 -0.40877E-05 1724 0.381E-03 0.268E-02
RMM: 16 -0.156467225333E+04 0.15737E-05 -0.18125E-05 1436 0.263E-03
540 T= 1470. E= -.14729462E+04 F= -.15646723E+04 E0= -.15646515E+04 EK= 0.54523E+02 SP= 0.37E+02 SK= 0.72E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156520467844E+04 -0.53242E+00 -0.15084E+00 2421 0.875E-01 0.705E-01
RMM: 2 -0.156543398463E+04 -0.22931E+00 -0.38544E-01 2902 0.326E-01 0.267E+00
RMM: 3 -0.156533656000E+04 0.97425E-01 -0.67088E-02 2605 0.145E-01 0.244E+00
RMM: 4 -0.156608610892E+04 -0.74955E+00 -0.74575E-02 2584 0.138E-01 0.665E+00
RMM: 5 -0.156544248225E+04 0.64363E+00 -0.60533E-02 2605 0.133E-01 0.260E+00
RMM: 6 -0.156525009200E+04 0.19239E+00 -0.21101E-02 2468 0.949E-02 0.661E-01
RMM: 7 -0.156525360614E+04 -0.35141E-02 -0.10463E-02 2599 0.547E-02 0.520E-01
RMM: 8 -0.156526288690E+04 -0.92808E-02 -0.59443E-03 2537 0.395E-02 0.728E-01
RMM: 9 -0.156524633602E+04 0.16551E-01 -0.31690E-03 2513 0.333E-02 0.346E-01
RMM: 10 -0.156524535974E+04 0.97627E-03 -0.16966E-03 2489 0.252E-02 0.235E-01
RMM: 11 -0.156524498223E+04 0.37751E-03 -0.10436E-03 2463 0.207E-02 0.182E-01
RMM: 12 -0.156524433574E+04 0.64648E-03 -0.53984E-04 2452 0.155E-02 0.111E-01
RMM: 13 -0.156524399991E+04 0.33584E-03 -0.20035E-04 2417 0.960E-03 0.690E-02
RMM: 14 -0.156524394863E+04 0.51279E-04 -0.83695E-05 2289 0.570E-03 0.441E-02
RMM: 15 -0.156524392259E+04 0.26039E-04 -0.35979E-05 1696 0.368E-03 0.289E-02
RMM: 16 -0.156524391921E+04 0.33736E-05 -0.17940E-05 1436 0.260E-03
541 T= 1489. E= -.14729531E+04 F= -.15652439E+04 E0= -.15652216E+04 EK= 0.55240E+02 SP= 0.37E+02 SK= 0.93E-02
Information: wavefunction orthogonal band 1210 0.8972
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156570839269E+04 -0.46447E+00 -0.14672E+00 2420 0.865E-01 0.693E-01
RMM: 2 -0.156580055803E+04 -0.92165E-01 -0.37432E-01 2909 0.323E-01 0.129E+00
RMM: 3 -0.156599709501E+04 -0.19654E+00 -0.70107E-02 2614 0.145E-01 0.322E+00
RMM: 4 -0.156589622616E+04 0.10087E+00 -0.47814E-02 2495 0.122E-01 0.241E+00
RMM: 5 -0.156578939862E+04 0.10683E+00 -0.16805E-02 2460 0.840E-02 0.158E+00
RMM: 6 -0.156576717817E+04 0.22220E-01 -0.75227E-03 2617 0.463E-02 0.117E+00
RMM: 7 -0.156575163106E+04 0.15547E-01 -0.54705E-03 2540 0.433E-02 0.441E-01
RMM: 8 -0.156576724669E+04 -0.15616E-01 -0.54862E-03 2680 0.355E-02 0.660E-01
RMM: 9 -0.156574991987E+04 0.17327E-01 -0.34462E-03 2641 0.289E-02 0.286E-01
RMM: 10 -0.156574934533E+04 0.57453E-03 -0.15473E-03 2495 0.239E-02 0.273E-01
RMM: 11 -0.156574807397E+04 0.12714E-02 -0.10623E-03 2503 0.202E-02 0.195E-01
RMM: 12 -0.156574735170E+04 0.72227E-03 -0.46706E-04 2428 0.150E-02 0.836E-02
RMM: 13 -0.156574719632E+04 0.15538E-03 -0.16243E-04 2389 0.866E-03 0.597E-02
RMM: 14 -0.156574717508E+04 0.21237E-04 -0.62395E-05 2139 0.511E-03 0.435E-02
RMM: 15 -0.156574715303E+04 0.22052E-04 -0.29174E-05 1632 0.333E-03 0.272E-02
RMM: 16 -0.156574714850E+04 0.45329E-05 -0.14438E-05 1379 0.234E-03
542 T= 1507. E= -.14729652E+04 F= -.15657471E+04 E0= -.15657277E+04 EK= 0.55896E+02 SP= 0.37E+02 SK= 0.95E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156598627978E+04 -0.23913E+00 -0.15161E+00 2420 0.871E-01 0.679E-01
RMM: 2 -0.156607074771E+04 -0.84468E-01 -0.39928E-01 2921 0.330E-01 0.134E+00
RMM: 3 -0.156634931386E+04 -0.27857E+00 -0.69886E-02 2626 0.146E-01 0.444E+00
RMM: 4 -0.156637369001E+04 -0.24376E-01 -0.57207E-02 2534 0.132E-01 0.347E+00
RMM: 5 -0.156629926353E+04 0.74426E-01 -0.37326E-02 2539 0.108E-01 0.305E+00
RMM: 6 -0.156603556540E+04 0.26370E+00 -0.17844E-02 2484 0.795E-02 0.660E-01
RMM: 7 -0.156603292499E+04 0.26404E-02 -0.66428E-03 2506 0.519E-02 0.517E-01
RMM: 8 -0.156604088785E+04 -0.79629E-02 -0.48581E-03 2567 0.356E-02 0.720E-01
RMM: 9 -0.156602872756E+04 0.12160E-01 -0.23961E-03 2496 0.292E-02 0.258E-01
RMM: 10 -0.156602924656E+04 -0.51899E-03 -0.15665E-03 2530 0.236E-02 0.246E-01
RMM: 11 -0.156602887402E+04 0.37254E-03 -0.91615E-04 2495 0.188E-02 0.193E-01
RMM: 12 -0.156602812296E+04 0.75106E-03 -0.49945E-04 2454 0.148E-02 0.106E-01
RMM: 13 -0.156602799190E+04 0.13107E-03 -0.20286E-04 2408 0.955E-03 0.649E-02
RMM: 14 -0.156602794291E+04 0.48990E-04 -0.85467E-05 2259 0.560E-03 0.432E-02
RMM: 15 -0.156602790993E+04 0.32973E-04 -0.39472E-05 1742 0.358E-03 0.272E-02
RMM: 16 -0.156602790035E+04 0.95868E-05 -0.16613E-05 1404 0.251E-03
543 T= 1518. E= -.14729777E+04 F= -.15660279E+04 E0= -.15660140E+04 EK= 0.56324E+02 SP= 0.37E+02 SK= 0.82E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156589428334E+04 0.13363E+00 -0.15937E+00 2420 0.884E-01 0.661E-01
RMM: 2 -0.156629640226E+04 -0.40212E+00 -0.45033E-01 2911 0.346E-01 0.400E+00
RMM: 3 -0.156597579374E+04 0.32061E+00 -0.73151E-02 2571 0.156E-01 0.174E+00
RMM: 4 -0.156663814085E+04 -0.66235E+00 -0.72885E-02 2603 0.135E-01 0.548E+00
RMM: 5 -0.156607722758E+04 0.56091E+00 -0.51712E-02 2567 0.123E-01 0.207E+00
RMM: 6 -0.156594212265E+04 0.13510E+00 -0.15407E-02 2446 0.814E-02 0.482E-01
RMM: 7 -0.156594279610E+04 -0.67345E-03 -0.73381E-03 2607 0.472E-02 0.460E-01
RMM: 8 -0.156594552257E+04 -0.27265E-02 -0.35033E-03 2498 0.340E-02 0.390E-01
RMM: 9 -0.156594674519E+04 -0.12226E-02 -0.25034E-03 2549 0.261E-02 0.464E-01
RMM: 10 -0.156594164001E+04 0.51052E-02 -0.19072E-03 2581 0.243E-02 0.264E-01
RMM: 11 -0.156594004432E+04 0.15957E-02 -0.95478E-04 2490 0.196E-02 0.167E-01
RMM: 12 -0.156593962822E+04 0.41609E-03 -0.40216E-04 2422 0.139E-02 0.895E-02
RMM: 13 -0.156593958288E+04 0.45345E-04 -0.15333E-04 2362 0.843E-03 0.691E-02
RMM: 14 -0.156593953939E+04 0.43485E-04 -0.66004E-05 2208 0.536E-03 0.431E-02
RMM: 15 -0.156593951929E+04 0.20107E-04 -0.32421E-05 1663 0.353E-03 0.264E-02
RMM: 16 -0.156593951544E+04 0.38519E-05 -0.14423E-05 1369 0.239E-03
544 T= 1520. E= -.14729765E+04 F= -.15659395E+04 E0= -.15659314E+04 EK= 0.56380E+02 SP= 0.37E+02 SK= 0.64E-02
Information: wavefunction orthogonal band 1209 0.8890
Information: wavefunction orthogonal band 1210 0.8726
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156541735403E+04 0.52217E+00 -0.15985E+00 2420 0.878E-01 0.629E-01
RMM: 2 -0.156566495660E+04 -0.24760E+00 -0.45797E-01 2917 0.342E-01 0.240E+00
RMM: 3 -0.156551698774E+04 0.14797E+00 -0.70247E-02 2603 0.149E-01 0.168E+00
RMM: 4 -0.156573419484E+04 -0.21721E+00 -0.52976E-02 2578 0.120E-01 0.365E+00
RMM: 5 -0.156574988783E+04 -0.15693E-01 -0.36694E-02 2561 0.997E-02 0.401E+00
RMM: 6 -0.156546888940E+04 0.28100E+00 -0.18441E-02 2500 0.870E-02 0.557E-01
RMM: 7 -0.156546599975E+04 0.28897E-02 -0.70497E-03 2562 0.510E-02 0.383E-01
RMM: 8 -0.156547501839E+04 -0.90186E-02 -0.44883E-03 2556 0.349E-02 0.548E-01
RMM: 9 -0.156546832028E+04 0.66981E-02 -0.26903E-03 2531 0.280E-02 0.324E-01
RMM: 10 -0.156546588557E+04 0.24347E-02 -0.16070E-03 2509 0.236E-02 0.225E-01
RMM: 11 -0.156546564764E+04 0.23793E-03 -0.10565E-03 2519 0.191E-02 0.206E-01
RMM: 12 -0.156546433993E+04 0.13077E-02 -0.47824E-04 2442 0.143E-02 0.108E-01
RMM: 13 -0.156546419276E+04 0.14717E-03 -0.18430E-04 2407 0.924E-03 0.685E-02
RMM: 14 -0.156546411341E+04 0.79349E-04 -0.86976E-05 2295 0.575E-03 0.458E-02
RMM: 15 -0.156546410029E+04 0.13127E-04 -0.40085E-05 1747 0.387E-03 0.262E-02
RMM: 16 -0.156546408883E+04 0.11462E-04 -0.19623E-05 1463 0.259E-03 0.199E-02
RMM: 17 -0.156546408737E+04 0.14515E-05 -0.92627E-06 1369 0.182E-03
545 T= 1510. E= -.14729763E+04 F= -.15654641E+04 E0= -.15654604E+04 EK= 0.56030E+02 SP= 0.36E+02 SK= 0.52E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156457367695E+04 0.89041E+00 -0.15804E+00 2422 0.869E-01 0.584E-01
RMM: 2 -0.156476909980E+04 -0.19542E+00 -0.45707E-01 2924 0.340E-01 0.230E+00
RMM: 3 -0.156467168529E+04 0.97415E-01 -0.66045E-02 2631 0.144E-01 0.187E+00
RMM: 4 -0.156511250778E+04 -0.44082E+00 -0.49139E-02 2592 0.115E-01 0.512E+00
RMM: 5 -0.156476388193E+04 0.34863E+00 -0.38000E-02 2559 0.107E-01 0.202E+00
RMM: 6 -0.156462360991E+04 0.14027E+00 -0.13215E-02 2462 0.772E-02 0.478E-01
RMM: 7 -0.156462740119E+04 -0.37913E-02 -0.64848E-03 2591 0.439E-02 0.494E-01
RMM: 8 -0.156463902479E+04 -0.11624E-01 -0.56963E-03 2625 0.361E-02 0.728E-01
RMM: 9 -0.156462175595E+04 0.17269E-01 -0.27150E-03 2504 0.306E-02 0.269E-01
RMM: 10 -0.156462171424E+04 0.41708E-04 -0.16368E-03 2521 0.249E-02 0.205E-01
RMM: 11 -0.156462207106E+04 -0.35682E-03 -0.88335E-04 2479 0.186E-02 0.179E-01
RMM: 12 -0.156462107154E+04 0.99952E-03 -0.42208E-04 2439 0.136E-02 0.829E-02
RMM: 13 -0.156462096789E+04 0.10365E-03 -0.14386E-04 2356 0.814E-03 0.523E-02
RMM: 14 -0.156462094201E+04 0.25877E-04 -0.76878E-05 2205 0.499E-03 0.437E-02
RMM: 15 -0.156462091885E+04 0.23156E-04 -0.26938E-05 1610 0.333E-03 0.237E-02
RMM: 16 -0.156462091150E+04 0.73577E-05 -0.12057E-05 1369 0.220E-03
546 T= 1491. E= -.14729622E+04 F= -.15646209E+04 E0= -.15646186E+04 EK= 0.55315E+02 SP= 0.36E+02 SK= 0.51E-02
Information: wavefunction orthogonal band 1206 0.8877
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156351342822E+04 0.11075E+01 -0.15261E+00 2420 0.869E-01 0.599E-01
RMM: 2 -0.156389846985E+04 -0.38504E+00 -0.42102E-01 2905 0.336E-01 0.384E+00
RMM: 3 -0.156358620844E+04 0.31226E+00 -0.67983E-02 2593 0.149E-01 0.168E+00
RMM: 4 -0.156393737055E+04 -0.35116E+00 -0.53375E-02 2623 0.118E-01 0.401E+00
RMM: 5 -0.156377183234E+04 0.16554E+00 -0.48585E-02 2625 0.109E-01 0.218E+00
RMM: 6 -0.156355882335E+04 0.21301E+00 -0.16568E-02 2469 0.796E-02 0.465E-01
RMM: 7 -0.156356274351E+04 -0.39202E-02 -0.95449E-03 2637 0.476E-02 0.445E-01
RMM: 8 -0.156356899642E+04 -0.62529E-02 -0.48675E-03 2539 0.359E-02 0.717E-01
RMM: 9 -0.156355638967E+04 0.12607E-01 -0.26267E-03 2504 0.309E-02 0.324E-01
RMM: 10 -0.156355621993E+04 0.16974E-03 -0.16546E-03 2517 0.254E-02 0.218E-01
RMM: 11 -0.156355620831E+04 0.11619E-04 -0.90761E-04 2483 0.187E-02 0.169E-01
RMM: 12 -0.156355526534E+04 0.94297E-03 -0.37511E-04 2440 0.129E-02 0.843E-02
RMM: 13 -0.156355515502E+04 0.11031E-03 -0.13701E-04 2362 0.813E-03 0.453E-02
RMM: 14 -0.156355513811E+04 0.16910E-04 -0.57228E-05 2024 0.469E-03 0.335E-02
RMM: 15 -0.156355512731E+04 0.10799E-04 -0.24958E-05 1562 0.315E-03 0.218E-02
RMM: 16 -0.156355512480E+04 0.25120E-05 -0.11755E-05 1371 0.212E-03
547 T= 1466. E= -.14729425E+04 F= -.15635551E+04 E0= -.15635510E+04 EK= 0.54390E+02 SP= 0.36E+02 SK= 0.69E-02
Information: wavefunction orthogonal band 1210 0.8750
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156251184401E+04 0.10433E+01 -0.14958E+00 2420 0.860E-01 0.627E-01
RMM: 2 -0.156256950383E+04 -0.57660E-01 -0.39425E-01 2934 0.326E-01 0.928E-01
RMM: 3 -0.156297410038E+04 -0.40460E+00 -0.69981E-02 2593 0.146E-01 0.484E+00
RMM: 4 -0.156283050552E+04 0.14359E+00 -0.48816E-02 2515 0.126E-01 0.350E+00
RMM: 5 -0.156269641815E+04 0.13409E+00 -0.27734E-02 2512 0.982E-02 0.181E+00
RMM: 6 -0.156256432406E+04 0.13209E+00 -0.13205E-02 2516 0.661E-02 0.651E-01
RMM: 7 -0.156255694841E+04 0.73757E-02 -0.60805E-03 2530 0.451E-02 0.406E-01
RMM: 8 -0.156256881541E+04 -0.11867E-01 -0.47735E-03 2576 0.355E-02 0.747E-01
RMM: 9 -0.156255526862E+04 0.13547E-01 -0.25715E-03 2519 0.293E-02 0.360E-01
RMM: 10 -0.156255361418E+04 0.16544E-02 -0.13829E-03 2497 0.233E-02 0.205E-01
RMM: 11 -0.156255389849E+04 -0.28430E-03 -0.97718E-04 2514 0.196E-02 0.164E-01
RMM: 12 -0.156255329766E+04 0.60083E-03 -0.52783E-04 2475 0.146E-02 0.109E-01
RMM: 13 -0.156255313000E+04 0.16766E-03 -0.18208E-04 2381 0.919E-03 0.694E-02
RMM: 14 -0.156255308223E+04 0.47772E-04 -0.74535E-05 2187 0.541E-03 0.375E-02
RMM: 15 -0.156255306857E+04 0.13661E-04 -0.29191E-05 1637 0.328E-03 0.205E-02
RMM: 16 -0.156255306888E+04 -0.31268E-06 -0.12156E-05 1374 0.216E-03
548 T= 1444. E= -.14729192E+04 F= -.15625531E+04 E0= -.15625456E+04 EK= 0.53559E+02 SP= 0.36E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 1205 0.8987
Information: wavefunction orthogonal band 1208 0.8927
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156186133903E+04 0.69173E+00 -0.13837E+00 2420 0.830E-01 0.604E-01
RMM: 2 -0.156195128249E+04 -0.89943E-01 -0.35717E-01 2910 0.314E-01 0.134E+00
RMM: 3 -0.156208338986E+04 -0.13211E+00 -0.58946E-02 2646 0.134E-01 0.349E+00
RMM: 4 -0.156205427916E+04 0.29111E-01 -0.43352E-02 2572 0.112E-01 0.181E+00
RMM: 5 -0.156200523920E+04 0.49040E-01 -0.20297E-02 2477 0.848E-02 0.209E+00
RMM: 6 -0.156191026523E+04 0.94974E-01 -0.83759E-03 2495 0.517E-02 0.720E-01
RMM: 7 -0.156190034700E+04 0.99182E-02 -0.46879E-03 2573 0.397E-02 0.325E-01
RMM: 8 -0.156190942873E+04 -0.90817E-02 -0.39072E-03 2591 0.327E-02 0.611E-01
RMM: 9 -0.156190024011E+04 0.91886E-02 -0.23209E-03 2539 0.268E-02 0.300E-01
RMM: 10 -0.156189925828E+04 0.98183E-03 -0.13873E-03 2503 0.236E-02 0.193E-01
RMM: 11 -0.156189955051E+04 -0.29223E-03 -0.91648E-04 2514 0.181E-02 0.192E-01
RMM: 12 -0.156189850445E+04 0.10461E-02 -0.36757E-04 2440 0.128E-02 0.781E-02
RMM: 13 -0.156189840056E+04 0.10389E-03 -0.11857E-04 2329 0.730E-03 0.431E-02
RMM: 14 -0.156189837069E+04 0.29862E-04 -0.55363E-05 1925 0.408E-03 0.316E-02
RMM: 15 -0.156189835623E+04 0.14466E-04 -0.17324E-05 1427 0.265E-03 0.189E-02
RMM: 16 -0.156189835335E+04 0.28778E-05 -0.90239E-06 1369 0.190E-03
549 T= 1432. E= -.14729055E+04 F= -.15618984E+04 E0= -.15618878E+04 EK= 0.53115E+02 SP= 0.36E+02 SK= 0.20E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156171123718E+04 0.18712E+00 -0.13729E+00 2420 0.829E-01 0.601E-01
RMM: 2 -0.156184755835E+04 -0.13632E+00 -0.34983E-01 2909 0.315E-01 0.200E+00
RMM: 3 -0.156182394239E+04 0.23616E-01 -0.55606E-02 2663 0.132E-01 0.240E+00
RMM: 4 -0.156201720956E+04 -0.19327E+00 -0.50306E-02 2604 0.112E-01 0.268E+00
RMM: 5 -0.156207712182E+04 -0.59912E-01 -0.34795E-02 2558 0.966E-02 0.327E+00
RMM: 6 -0.156174937900E+04 0.32774E+00 -0.18163E-02 2523 0.772E-02 0.443E-01
RMM: 7 -0.156174936716E+04 0.11841E-04 -0.66518E-03 2576 0.480E-02 0.433E-01
RMM: 8 -0.156174868261E+04 0.68455E-03 -0.25726E-03 2459 0.313E-02 0.311E-01
RMM: 9 -0.156175326959E+04 -0.45870E-02 -0.23673E-03 2577 0.262E-02 0.498E-01
RMM: 10 -0.156174828052E+04 0.49891E-02 -0.15452E-03 2549 0.220E-02 0.212E-01
RMM: 11 -0.156174786325E+04 0.41727E-03 -0.79247E-04 2485 0.176E-02 0.168E-01
RMM: 12 -0.156174716963E+04 0.69362E-03 -0.35287E-04 2442 0.123E-02 0.100E-01
RMM: 13 -0.156174700457E+04 0.16506E-03 -0.12785E-04 2331 0.775E-03 0.428E-02
RMM: 14 -0.156174697093E+04 0.33643E-04 -0.49710E-05 1904 0.441E-03 0.336E-02
RMM: 15 -0.156174696165E+04 0.92765E-05 -0.22303E-05 1505 0.292E-03
550 T= 1435. E= -.14728996E+04 F= -.15617470E+04 E0= -.15617354E+04 EK= 0.53225E+02 SP= 0.36E+02 SK= 0.32E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156209758412E+04 -0.35061E+00 -0.14072E+00 2420 0.852E-01 0.622E-01
RMM: 2 -0.156214787569E+04 -0.50292E-01 -0.34011E-01 2907 0.317E-01 0.103E+00
RMM: 3 -0.156250623680E+04 -0.35836E+00 -0.69507E-02 2619 0.145E-01 0.431E+00
RMM: 4 -0.156242758215E+04 0.78655E-01 -0.41171E-02 2479 0.117E-01 0.404E+00
RMM: 5 -0.156218167299E+04 0.24591E+00 -0.21431E-02 2506 0.903E-02 0.140E+00
RMM: 6 -0.156214399100E+04 0.37682E-01 -0.95601E-03 2503 0.625E-02 0.657E-01
RMM: 7 -0.156213839607E+04 0.55949E-02 -0.50520E-03 2560 0.388E-02 0.467E-01
RMM: 8 -0.156213543416E+04 0.29619E-02 -0.25071E-03 2457 0.305E-02 0.339E-01
RMM: 9 -0.156213943333E+04 -0.39992E-02 -0.19974E-03 2565 0.250E-02 0.368E-01
RMM: 10 -0.156213726251E+04 0.21708E-02 -0.18803E-03 2661 0.208E-02 0.259E-01
RMM: 11 -0.156213400569E+04 0.32568E-02 -0.12580E-03 2628 0.197E-02 0.178E-01
RMM: 12 -0.156213333084E+04 0.67485E-03 -0.48375E-04 2449 0.146E-02 0.105E-01
RMM: 13 -0.156213315833E+04 0.17251E-03 -0.15894E-04 2358 0.865E-03 0.465E-02
RMM: 14 -0.156213313878E+04 0.19550E-04 -0.53144E-05 1956 0.467E-03 0.319E-02
RMM: 15 -0.156213313266E+04 0.61237E-05 -0.23441E-05 1540 0.294E-03
551 T= 1453. E= -.14729091E+04 F= -.15621331E+04 E0= -.15621241E+04 EK= 0.53917E+02 SP= 0.35E+02 SK= 0.44E-01
Information: wavefunction orthogonal band 1210 0.8804
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156288697664E+04 -0.75384E+00 -0.14731E+00 2420 0.879E-01 0.645E-01
RMM: 2 -0.156300212526E+04 -0.11515E+00 -0.36383E-01 2897 0.325E-01 0.158E+00
RMM: 3 -0.156310474266E+04 -0.10262E+00 -0.65835E-02 2665 0.141E-01 0.328E+00
RMM: 4 -0.156326955159E+04 -0.16481E+00 -0.58786E-02 2617 0.122E-01 0.334E+00
RMM: 5 -0.156323393115E+04 0.35620E-01 -0.42837E-02 2571 0.108E-01 0.331E+00
RMM: 6 -0.156293084094E+04 0.30309E+00 -0.21732E-02 2509 0.868E-02 0.604E-01
RMM: 7 -0.156292827608E+04 0.25649E-02 -0.10747E-02 2641 0.532E-02 0.374E-01
RMM: 8 -0.156293628141E+04 -0.80053E-02 -0.35759E-03 2488 0.344E-02 0.595E-01
RMM: 9 -0.156292980749E+04 0.64739E-02 -0.24527E-03 2515 0.269E-02 0.412E-01
RMM: 10 -0.156292554008E+04 0.42674E-02 -0.14406E-03 2488 0.241E-02 0.223E-01
RMM: 11 -0.156292556539E+04 -0.25319E-04 -0.92139E-04 2487 0.196E-02 0.193E-01
RMM: 12 -0.156292503447E+04 0.53092E-03 -0.49687E-04 2460 0.149E-02 0.968E-02
RMM: 13 -0.156292485613E+04 0.17834E-03 -0.18312E-04 2378 0.917E-03 0.575E-02
RMM: 14 -0.156292481937E+04 0.36767E-04 -0.70912E-05 2161 0.548E-03 0.370E-02
RMM: 15 -0.156292480762E+04 0.11745E-04 -0.34660E-05 1691 0.354E-03 0.252E-02
RMM: 16 -0.156292480246E+04 0.51570E-05 -0.15835E-05 1381 0.250E-03
552 T= 1484. E= -.14729421E+04 F= -.15629248E+04 E0= -.15629199E+04 EK= 0.55037E+02 SP= 0.35E+02 SK= 0.52E-01
Information: wavefunction orthogonal band 1209 0.8920
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156373606691E+04 -0.81126E+00 -0.14995E+00 2420 0.881E-01 0.684E-01
RMM: 2 -0.156398671434E+04 -0.25065E+00 -0.38454E-01 2894 0.330E-01 0.252E+00
RMM: 3 -0.156387505705E+04 0.11166E+00 -0.71267E-02 2594 0.149E-01 0.247E+00
RMM: 4 -0.156417632656E+04 -0.30127E+00 -0.62796E-02 2590 0.129E-01 0.473E+00
RMM: 5 -0.156416985411E+04 0.64724E-02 -0.65002E-02 2694 0.123E-01 0.324E+00
RMM: 6 -0.156378673815E+04 0.38312E+00 -0.28211E-02 2517 0.989E-02 0.771E-01
RMM: 7 -0.156377905686E+04 0.76813E-02 -0.12254E-02 2586 0.591E-02 0.392E-01
RMM: 8 -0.156379225183E+04 -0.13195E-01 -0.57460E-03 2562 0.390E-02 0.750E-01
RMM: 9 -0.156377910898E+04 0.13143E-01 -0.34045E-03 2521 0.323E-02 0.368E-01
RMM: 10 -0.156377621959E+04 0.28894E-02 -0.14905E-03 2451 0.251E-02 0.224E-01
RMM: 11 -0.156377609853E+04 0.12106E-03 -0.87018E-04 2462 0.193E-02 0.200E-01
RMM: 12 -0.156377569209E+04 0.40644E-03 -0.47018E-04 2445 0.149E-02 0.916E-02
RMM: 13 -0.156377562550E+04 0.66593E-04 -0.18606E-04 2371 0.928E-03 0.718E-02
RMM: 14 -0.156377556540E+04 0.60096E-04 -0.81063E-05 2290 0.570E-03 0.406E-02
RMM: 15 -0.156377555200E+04 0.13400E-04 -0.35601E-05 1688 0.368E-03 0.248E-02
RMM: 16 -0.156377555005E+04 0.19528E-05 -0.16536E-05 1389 0.261E-03
553 T= 1516. E= -.14729702E+04 F= -.15637756E+04 E0= -.15637729E+04 EK= 0.56245E+02 SP= 0.35E+02 SK= 0.52E-01
Information: wavefunction orthogonal band 1207 0.8916
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156430257910E+04 -0.52703E+00 -0.15432E+00 2420 0.887E-01 0.679E-01
RMM: 2 -0.156436277606E+04 -0.60197E-01 -0.39381E-01 2928 0.333E-01 0.967E-01
RMM: 3 -0.156482426346E+04 -0.46149E+00 -0.78540E-02 2580 0.154E-01 0.485E+00
RMM: 4 -0.156472676890E+04 0.97495E-01 -0.56523E-02 2510 0.135E-01 0.451E+00
RMM: 5 -0.156450044921E+04 0.22632E+00 -0.33572E-02 2512 0.108E-01 0.198E+00
RMM: 6 -0.156435937677E+04 0.14107E+00 -0.16139E-02 2498 0.752E-02 0.733E-01
RMM: 7 -0.156434619899E+04 0.13178E-01 -0.59158E-03 2504 0.479E-02 0.409E-01
RMM: 8 -0.156434943841E+04 -0.32394E-02 -0.34842E-03 2595 0.318E-02 0.443E-01
RMM: 9 -0.156434724933E+04 0.21891E-02 -0.21151E-03 2534 0.242E-02 0.399E-01
RMM: 10 -0.156434502764E+04 0.22217E-02 -0.15522E-03 2551 0.230E-02 0.236E-01
RMM: 11 -0.156434468936E+04 0.33828E-03 -0.10086E-03 2525 0.197E-02 0.182E-01
RMM: 12 -0.156434409715E+04 0.59221E-03 -0.52566E-04 2468 0.150E-02 0.114E-01
RMM: 13 -0.156434391402E+04 0.18313E-03 -0.18831E-04 2385 0.941E-03 0.600E-02
RMM: 14 -0.156434387451E+04 0.39514E-04 -0.66448E-05 2161 0.540E-03 0.396E-02
RMM: 15 -0.156434386228E+04 0.12224E-04 -0.29053E-05 1640 0.330E-03 0.267E-02
RMM: 16 -0.156434385718E+04 0.50966E-05 -0.12217E-05 1369 0.226E-03
554 T= 1541. E= -.14729798E+04 F= -.15643439E+04 E0= -.15643388E+04 EK= 0.57181E+02 SP= 0.34E+02 SK= 0.45E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156454660578E+04 -0.20274E+00 -0.16776E+00 2420 0.928E-01 0.673E-01
RMM: 2 -0.156484309186E+04 -0.29649E+00 -0.42582E-01 2898 0.351E-01 0.293E+00
RMM: 3 -0.156463659480E+04 0.20650E+00 -0.75424E-02 2586 0.155E-01 0.156E+00
RMM: 4 -0.156496864507E+04 -0.33205E+00 -0.59838E-02 2588 0.125E-01 0.450E+00
RMM: 5 -0.156480378008E+04 0.16486E+00 -0.35880E-02 2546 0.102E-01 0.281E+00
RMM: 6 -0.156459435215E+04 0.20943E+00 -0.15563E-02 2490 0.791E-02 0.588E-01
RMM: 7 -0.156459256173E+04 0.17904E-02 -0.77963E-03 2580 0.500E-02 0.442E-01
RMM: 8 -0.156460127696E+04 -0.87152E-02 -0.46350E-03 2536 0.366E-02 0.599E-01
RMM: 9 -0.156459524673E+04 0.60302E-02 -0.32262E-03 2554 0.303E-02 0.380E-01
RMM: 10 -0.156459095335E+04 0.42934E-02 -0.19262E-03 2535 0.256E-02 0.232E-01
RMM: 11 -0.156459031110E+04 0.64225E-03 -0.10900E-03 2492 0.202E-02 0.173E-01
RMM: 12 -0.156458933504E+04 0.97606E-03 -0.44493E-04 2422 0.142E-02 0.884E-02
RMM: 13 -0.156458926159E+04 0.73448E-04 -0.15194E-04 2355 0.829E-03 0.649E-02
RMM: 14 -0.156458920306E+04 0.58533E-04 -0.63762E-05 2087 0.501E-03 0.328E-02
RMM: 15 -0.156458919882E+04 0.42394E-05 -0.28938E-05 1624 0.323E-03
555 T= 1558. E= -.14729527E+04 F= -.15645892E+04 E0= -.15645798E+04 EK= 0.57796E+02 SP= 0.34E+02 SK= 0.34E-01
Information: wavefunction orthogonal band 1210 0.8924
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156484814861E+04 -0.25895E+00 -0.17506E+00 2420 0.951E-01 0.652E-01
RMM: 2 -0.156517688943E+04 -0.32874E+00 -0.44868E-01 2910 0.357E-01 0.313E+00
RMM: 3 -0.156495138480E+04 0.22550E+00 -0.76661E-02 2597 0.156E-01 0.200E+00
RMM: 4 -0.156537607827E+04 -0.42469E+00 -0.60435E-02 2601 0.126E-01 0.501E+00
RMM: 5 -0.156514384378E+04 0.23223E+00 -0.56758E-02 2646 0.118E-01 0.229E+00
RMM: 6 -0.156489758536E+04 0.24626E+00 -0.18654E-02 2462 0.846E-02 0.534E-01
RMM: 7 -0.156489685566E+04 0.72970E-03 -0.98600E-03 2609 0.517E-02 0.494E-01
RMM: 8 -0.156489503136E+04 0.18243E-02 -0.35493E-03 2446 0.367E-02 0.338E-01
RMM: 9 -0.156490655154E+04 -0.11520E-01 -0.36506E-03 2624 0.314E-02 0.612E-01
RMM: 10 -0.156489389258E+04 0.12659E-01 -0.21560E-03 2547 0.261E-02 0.254E-01
RMM: 11 -0.156489369501E+04 0.19757E-03 -0.11528E-03 2501 0.214E-02 0.203E-01
RMM: 12 -0.156489308567E+04 0.60933E-03 -0.49289E-04 2426 0.151E-02 0.939E-02
RMM: 13 -0.156489301397E+04 0.71701E-04 -0.17073E-04 2354 0.870E-03 0.603E-02
RMM: 14 -0.156489296055E+04 0.53424E-04 -0.85973E-05 2348 0.544E-03 0.382E-02
RMM: 15 -0.156489295156E+04 0.89886E-05 -0.33608E-05 1689 0.354E-03
556 T= 1575. E= -.14729246E+04 F= -.15648930E+04 E0= -.15648813E+04 EK= 0.58420E+02 SP= 0.34E+02 SK= 0.22E-01
Information: wavefunction orthogonal band 1198 0.8985
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156553569772E+04 -0.64274E+00 -0.16565E+00 2420 0.903E-01 0.622E-01
RMM: 2 -0.156563432261E+04 -0.98625E-01 -0.46870E-01 2928 0.344E-01 0.102E+00
RMM: 3 -0.156584981757E+04 -0.21549E+00 -0.78367E-02 2684 0.149E-01 0.319E+00
RMM: 4 -0.156573506925E+04 0.11475E+00 -0.45635E-02 2511 0.118E-01 0.313E+00
RMM: 5 -0.156606600327E+04 -0.33093E+00 -0.46939E-02 2631 0.109E-01 0.445E+00
RMM: 6 -0.156559771927E+04 0.46828E+00 -0.25187E-02 2540 0.921E-02 0.776E-01
RMM: 7 -0.156558901100E+04 0.87083E-02 -0.90183E-03 2531 0.585E-02 0.434E-01
RMM: 8 -0.156559679460E+04 -0.77836E-02 -0.56345E-03 2580 0.378E-02 0.703E-01
RMM: 9 -0.156558698248E+04 0.98121E-02 -0.29583E-03 2498 0.316E-02 0.341E-01
RMM: 10 -0.156558516038E+04 0.18221E-02 -0.14688E-03 2478 0.238E-02 0.201E-01
RMM: 11 -0.156558533521E+04 -0.17483E-03 -0.11160E-03 2521 0.199E-02 0.188E-01
RMM: 12 -0.156558429913E+04 0.10361E-02 -0.53386E-04 2451 0.156E-02 0.906E-02
RMM: 13 -0.156558421027E+04 0.88858E-04 -0.20080E-04 2416 0.952E-03 0.652E-02
RMM: 14 -0.156558417268E+04 0.37596E-04 -0.87857E-05 2343 0.592E-03 0.387E-02
RMM: 15 -0.156558415962E+04 0.13060E-04 -0.39397E-05 1715 0.375E-03 0.236E-02
RMM: 16 -0.156558415389E+04 0.57324E-05 -0.15018E-05 1373 0.247E-03
557 T= 1599. E= -.14729372E+04 F= -.15655842E+04 E0= -.15655731E+04 EK= 0.59321E+02 SP= 0.33E+02 SK= 0.10E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156644864539E+04 -0.86449E+00 -0.16428E+00 2420 0.882E-01 0.676E-01
RMM: 2 -0.156651275140E+04 -0.64106E-01 -0.48304E-01 2955 0.338E-01 0.872E-01
RMM: 3 -0.156698493021E+04 -0.47218E+00 -0.93419E-02 2592 0.166E-01 0.447E+00
RMM: 4 -0.156666391037E+04 0.32102E+00 -0.56548E-02 2512 0.130E-01 0.228E+00
RMM: 5 -0.156652131047E+04 0.14260E+00 -0.20040E-02 2473 0.878E-02 0.106E+00
RMM: 6 -0.156656409820E+04 -0.42788E-01 -0.10422E-02 2650 0.503E-02 0.201E+00
RMM: 7 -0.156650453565E+04 0.59563E-01 -0.72707E-03 2546 0.475E-02 0.541E-01
RMM: 8 -0.156650990141E+04 -0.53658E-02 -0.43950E-03 2558 0.377E-02 0.652E-01
RMM: 9 -0.156650173409E+04 0.81673E-02 -0.26355E-03 2527 0.292E-02 0.323E-01
RMM: 10 -0.156650032457E+04 0.14095E-02 -0.12601E-03 2469 0.229E-02 0.206E-01
RMM: 11 -0.156650025447E+04 0.70099E-04 -0.10169E-03 2518 0.194E-02 0.203E-01
RMM: 12 -0.156649947362E+04 0.78086E-03 -0.49396E-04 2458 0.151E-02 0.979E-02
RMM: 13 -0.156649935384E+04 0.11977E-03 -0.17209E-04 2374 0.894E-03 0.587E-02
RMM: 14 -0.156649932215E+04 0.31692E-04 -0.68774E-05 2172 0.508E-03 0.350E-02
RMM: 15 -0.156649931245E+04 0.97051E-05 -0.29103E-05 1625 0.318E-03
558 T= 1626. E= -.14729846E+04 F= -.15664993E+04 E0= -.15664908E+04 EK= 0.60318E+02 SP= 0.33E+02 SK= 0.14E-02
Information: wavefunction orthogonal band 1208 0.8726
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156702607176E+04 -0.52675E+00 -0.16617E+00 2420 0.898E-01 0.755E-01
RMM: 2 -0.156711525628E+04 -0.89185E-01 -0.48452E-01 2943 0.341E-01 0.134E+00
RMM: 3 -0.156742815414E+04 -0.31290E+00 -0.87886E-02 2572 0.164E-01 0.375E+00
RMM: 4 -0.156716278177E+04 0.26537E+00 -0.39570E-02 2509 0.114E-01 0.121E+00
RMM: 5 -0.156723077460E+04 -0.67993E-01 -0.18900E-02 2603 0.717E-02 0.321E+00
RMM: 6 -0.156708655436E+04 0.14422E+00 -0.11013E-02 2520 0.604E-02 0.738E-01
RMM: 7 -0.156707877203E+04 0.77823E-02 -0.63357E-03 2517 0.503E-02 0.447E-01
RMM: 8 -0.156708308558E+04 -0.43135E-02 -0.36895E-03 2547 0.334E-02 0.544E-01
RMM: 9 -0.156708041829E+04 0.26673E-02 -0.25350E-03 2560 0.271E-02 0.388E-01
RMM: 10 -0.156707750006E+04 0.29182E-02 -0.15205E-03 2503 0.239E-02 0.257E-01
RMM: 11 -0.156707733145E+04 0.16862E-03 -0.10453E-03 2530 0.198E-02 0.161E-01
RMM: 12 -0.156707709737E+04 0.23407E-03 -0.60948E-04 2516 0.145E-02 0.119E-01
RMM: 13 -0.156707660047E+04 0.49691E-03 -0.20766E-04 2398 0.948E-03 0.627E-02
RMM: 14 -0.156707656452E+04 0.35950E-04 -0.86467E-05 2307 0.586E-03 0.492E-02
RMM: 15 -0.156707654175E+04 0.22768E-04 -0.33006E-05 1675 0.358E-03 0.270E-02
RMM: 16 -0.156707653434E+04 0.74068E-05 -0.14251E-05 1374 0.233E-03
559 T= 1640. E= -.14730292E+04 F= -.15670765E+04 E0= -.15670699E+04 EK= 0.60855E+02 SP= 0.33E+02 SK= 0.13E-02
Information: wavefunction orthogonal band 1204 0.8441
Information: wavefunction orthogonal band 1210 0.8892
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156674451857E+04 0.33202E+00 -0.16531E+00 2420 0.906E-01 0.698E-01
RMM: 2 -0.156684558596E+04 -0.10107E+00 -0.44108E-01 2897 0.344E-01 0.157E+00
RMM: 3 -0.156701828914E+04 -0.17270E+00 -0.78451E-02 2621 0.154E-01 0.371E+00
RMM: 4 -0.156751208797E+04 -0.49380E+00 -0.71196E-02 2539 0.141E-01 0.575E+00
RMM: 5 -0.156695501747E+04 0.55707E+00 -0.46514E-02 2545 0.121E-01 0.204E+00
RMM: 6 -0.156679678106E+04 0.15824E+00 -0.16260E-02 2466 0.814E-02 0.539E-01
RMM: 7 -0.156679530909E+04 0.14720E-02 -0.77655E-03 2540 0.502E-02 0.586E-01
RMM: 8 -0.156680002220E+04 -0.47131E-02 -0.50230E-03 2564 0.377E-02 0.587E-01
RMM: 9 -0.156679550266E+04 0.45195E-02 -0.25080E-03 2534 0.261E-02 0.362E-01
RMM: 10 -0.156679184598E+04 0.36567E-02 -0.17798E-03 2551 0.246E-02 0.225E-01
RMM: 11 -0.156679223624E+04 -0.39026E-03 -0.11877E-03 2529 0.211E-02 0.230E-01
RMM: 12 -0.156679101695E+04 0.12193E-02 -0.57398E-04 2450 0.164E-02 0.104E-01
RMM: 13 -0.156679092594E+04 0.91018E-04 -0.22154E-04 2408 0.996E-03 0.665E-02
RMM: 14 -0.156679090722E+04 0.18714E-04 -0.81168E-05 2294 0.563E-03 0.450E-02
RMM: 15 -0.156679088194E+04 0.25280E-04 -0.36113E-05 1689 0.362E-03 0.238E-02
RMM: 16 -0.156679087971E+04 0.22358E-05 -0.15107E-05 1382 0.248E-03
560 T= 1629. E= -.14730196E+04 F= -.15667909E+04 E0= -.15667834E+04 EK= 0.60445E+02 SP= 0.33E+02 SK= 0.12E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156570460649E+04 0.10863E+01 -0.18270E+00 2421 0.944E-01 0.688E-01
RMM: 2 -0.156588403046E+04 -0.17942E+00 -0.47747E-01 2899 0.365E-01 0.224E+00
RMM: 3 -0.156583988229E+04 0.44148E-01 -0.77955E-02 2607 0.157E-01 0.198E+00
RMM: 4 -0.156647010819E+04 -0.63023E+00 -0.59935E-02 2533 0.129E-01 0.640E+00
RMM: 5 -0.156578453163E+04 0.68558E+00 -0.29165E-02 2512 0.104E-01 0.143E+00
RMM: 6 -0.156576256386E+04 0.21968E-01 -0.13663E-02 2499 0.767E-02 0.641E-01
RMM: 7 -0.156576367665E+04 -0.11128E-02 -0.77778E-03 2614 0.451E-02 0.571E-01
RMM: 8 -0.156577776253E+04 -0.14086E-01 -0.58435E-03 2587 0.393E-02 0.673E-01
RMM: 9 -0.156575916001E+04 0.18603E-01 -0.45564E-03 2628 0.334E-02 0.496E-01
RMM: 10 -0.156575403847E+04 0.51215E-02 -0.22314E-03 2522 0.291E-02 0.240E-01
RMM: 11 -0.156575454048E+04 -0.50201E-03 -0.15326E-03 2540 0.236E-02 0.221E-01
RMM: 12 -0.156575347237E+04 0.10681E-02 -0.65970E-04 2443 0.171E-02 0.106E-01
RMM: 13 -0.156575328377E+04 0.18860E-03 -0.22345E-04 2382 0.101E-02 0.668E-02
RMM: 14 -0.156575326379E+04 0.19976E-04 -0.81202E-05 2312 0.584E-03 0.457E-02
RMM: 15 -0.156575323830E+04 0.25498E-04 -0.38556E-05 1713 0.361E-03 0.298E-02
RMM: 16 -0.156575323129E+04 0.70037E-05 -0.15418E-05 1378 0.251E-03
561 T= 1596. E= -.14729597E+04 F= -.15657532E+04 E0= -.15657420E+04 EK= 0.59208E+02 SP= 0.34E+02 SK= 0.30E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156475374079E+04 0.99950E+00 -0.19991E+00 2421 0.995E-01 0.652E-01
RMM: 2 -0.156509486115E+04 -0.34112E+00 -0.52583E-01 2905 0.379E-01 0.358E+00
RMM: 3 -0.156485196904E+04 0.24289E+00 -0.83371E-02 2615 0.163E-01 0.185E+00
RMM: 4 -0.156534858143E+04 -0.49661E+00 -0.61252E-02 2567 0.130E-01 0.526E+00
RMM: 5 -0.156486100665E+04 0.48757E+00 -0.35376E-02 2509 0.109E-01 0.130E+00
RMM: 6 -0.156482120286E+04 0.39804E-01 -0.11533E-02 2472 0.696E-02 0.652E-01
RMM: 7 -0.156482099695E+04 0.20591E-03 -0.80997E-03 2616 0.446E-02 0.585E-01
RMM: 8 -0.156482397369E+04 -0.29767E-02 -0.70172E-03 2623 0.423E-02 0.894E-01
RMM: 9 -0.156480873489E+04 0.15239E-01 -0.45938E-03 2564 0.393E-02 0.404E-01
RMM: 10 -0.156480695900E+04 0.17759E-02 -0.25242E-03 2517 0.317E-02 0.240E-01
RMM: 11 -0.156480725583E+04 -0.29683E-03 -0.17001E-03 2534 0.243E-02 0.234E-01
RMM: 12 -0.156480570813E+04 0.15477E-02 -0.64329E-04 2433 0.171E-02 0.985E-02
RMM: 13 -0.156480553651E+04 0.17162E-03 -0.19803E-04 2389 0.959E-03 0.613E-02
RMM: 14 -0.156480551478E+04 0.21732E-04 -0.86493E-05 2299 0.528E-03 0.514E-02
RMM: 15 -0.156480549253E+04 0.22252E-04 -0.30767E-05 1668 0.347E-03 0.355E-02
RMM: 16 -0.156480548141E+04 0.11124E-04 -0.15986E-05 1408 0.253E-03 0.211E-02
RMM: 17 -0.156480547579E+04 0.56167E-05 -0.87238E-06 1367 0.188E-03
562 T= 1563. E= -.14728932E+04 F= -.15648055E+04 E0= -.15647896E+04 EK= 0.57980E+02 SP= 0.34E+02 SK= 0.47E-01
Information: wavefunction orthogonal band 1203 0.8953
Information: wavefunction orthogonal band 1208 0.8895
Information: wavefunction orthogonal band 1210 0.8586
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156472144237E+04 0.84039E-01 -0.16123E+00 2421 0.909E-01 0.616E-01
RMM: 2 -0.156479516235E+04 -0.73720E-01 -0.41118E-01 2920 0.333E-01 0.135E+00
RMM: 3 -0.156493611323E+04 -0.14095E+00 -0.66999E-02 2658 0.143E-01 0.330E+00
RMM: 4 -0.156535531077E+04 -0.41920E+00 -0.50089E-02 2589 0.115E-01 0.476E+00
RMM: 5 -0.156480456138E+04 0.55075E+00 -0.27924E-02 2524 0.985E-02 0.152E+00
RMM: 6 -0.156477685858E+04 0.27703E-01 -0.13000E-02 2516 0.690E-02 0.768E-01
RMM: 7 -0.156476954469E+04 0.73139E-02 -0.60878E-03 2524 0.451E-02 0.540E-01
RMM: 8 -0.156478684375E+04 -0.17299E-01 -0.71455E-03 2696 0.395E-02 0.695E-01
RMM: 9 -0.156476940837E+04 0.17435E-01 -0.46312E-03 2657 0.341E-02 0.386E-01
RMM: 10 -0.156476454710E+04 0.48613E-02 -0.18144E-03 2478 0.276E-02 0.233E-01
RMM: 11 -0.156476496752E+04 -0.42043E-03 -0.13793E-03 2547 0.219E-02 0.203E-01
RMM: 12 -0.156476406117E+04 0.90636E-03 -0.59983E-04 2453 0.162E-02 0.111E-01
RMM: 13 -0.156476383441E+04 0.22676E-03 -0.18315E-04 2375 0.919E-03 0.680E-02
RMM: 14 -0.156476379075E+04 0.43655E-04 -0.68083E-05 2176 0.525E-03 0.354E-02
RMM: 15 -0.156476378028E+04 0.10474E-04 -0.25257E-05 1567 0.311E-03 0.223E-02
RMM: 16 -0.156476377685E+04 0.34268E-05 -0.11450E-05 1367 0.213E-03
563 T= 1550. E= -.14729132E+04 F= -.15647638E+04 E0= -.15647445E+04 EK= 0.57516E+02 SP= 0.34E+02 SK= 0.61E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156529411150E+04 -0.53033E+00 -0.13413E+00 2421 0.821E-01 0.595E-01
RMM: 2 -0.156546989202E+04 -0.17578E+00 -0.35754E-01 2910 0.308E-01 0.234E+00
RMM: 3 -0.156538952872E+04 0.80363E-01 -0.57910E-02 2632 0.134E-01 0.186E+00
RMM: 4 -0.156591387872E+04 -0.52435E+00 -0.50587E-02 2563 0.116E-01 0.585E+00
RMM: 5 -0.156540573815E+04 0.50814E+00 -0.36192E-02 2547 0.110E-01 0.175E+00
RMM: 6 -0.156533762209E+04 0.68116E-01 -0.12040E-02 2469 0.739E-02 0.577E-01
RMM: 7 -0.156533382953E+04 0.37926E-02 -0.55439E-03 2541 0.432E-02 0.465E-01
RMM: 8 -0.156533477411E+04 -0.94457E-03 -0.31231E-03 2505 0.332E-02 0.412E-01
RMM: 9 -0.156533979517E+04 -0.50211E-02 -0.24749E-03 2593 0.252E-02 0.438E-01
RMM: 10 -0.156533210988E+04 0.76853E-02 -0.17714E-03 2583 0.230E-02 0.211E-01
RMM: 11 -0.156533162658E+04 0.48330E-03 -0.91632E-04 2513 0.186E-02 0.164E-01
RMM: 12 -0.156533099540E+04 0.63118E-03 -0.40834E-04 2449 0.132E-02 0.864E-02
RMM: 13 -0.156533088124E+04 0.11415E-03 -0.13408E-04 2328 0.795E-03 0.507E-02
RMM: 14 -0.156533086190E+04 0.19342E-04 -0.52594E-05 1960 0.463E-03 0.359E-02
RMM: 15 -0.156533085106E+04 0.10840E-04 -0.22927E-05 1530 0.298E-03 0.190E-02
RMM: 16 -0.156533084771E+04 0.33508E-05 -0.95704E-06 1367 0.197E-03
564 T= 1552. E= -.14729745E+04 F= -.15653308E+04 E0= -.15653092E+04 EK= 0.57574E+02 SP= 0.35E+02 SK= 0.76E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156551117520E+04 -0.18032E+00 -0.14366E+00 2421 0.860E-01 0.701E-01
RMM: 2 -0.156578047491E+04 -0.26930E+00 -0.34287E-01 2870 0.320E-01 0.293E+00
RMM: 3 -0.156562445690E+04 0.15602E+00 -0.66690E-02 2608 0.144E-01 0.226E+00
RMM: 4 -0.156618754656E+04 -0.56309E+00 -0.63976E-02 2567 0.131E-01 0.631E+00
RMM: 5 -0.156578698157E+04 0.40056E+00 -0.64426E-02 2684 0.129E-01 0.246E+00
RMM: 6 -0.156555673361E+04 0.23025E+00 -0.22422E-02 2480 0.936E-02 0.710E-01
RMM: 7 -0.156555632767E+04 0.40593E-03 -0.13144E-02 2644 0.557E-02 0.529E-01
RMM: 8 -0.156555919697E+04 -0.28693E-02 -0.60894E-03 2521 0.416E-02 0.771E-01
RMM: 9 -0.156554909627E+04 0.10101E-01 -0.35316E-03 2516 0.351E-02 0.366E-01
RMM: 10 -0.156554620119E+04 0.28951E-02 -0.16635E-03 2492 0.250E-02 0.232E-01
RMM: 11 -0.156554662453E+04 -0.42333E-03 -0.12734E-03 2538 0.208E-02 0.225E-01
RMM: 12 -0.156554528962E+04 0.13349E-02 -0.56997E-04 2456 0.158E-02 0.107E-01
RMM: 13 -0.156554515173E+04 0.13789E-03 -0.20580E-04 2399 0.984E-03 0.753E-02
RMM: 14 -0.156554512000E+04 0.31734E-04 -0.88700E-05 2346 0.590E-03 0.554E-02
RMM: 15 -0.156554509477E+04 0.25226E-04 -0.41464E-05 1785 0.398E-03 0.313E-02
RMM: 16 -0.156554508395E+04 0.10815E-04 -0.19045E-05 1448 0.275E-03 0.183E-02
RMM: 17 -0.156554508237E+04 0.15870E-05 -0.96883E-06 1366 0.189E-03
565 T= 1544. E= -.14730028E+04 F= -.15655451E+04 E0= -.15655205E+04 EK= 0.57264E+02 SP= 0.35E+02 SK= 0.91E-01
Information: wavefunction orthogonal band 1205 0.8950
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156490156972E+04 0.64351E+00 -0.15970E+00 2421 0.898E-01 0.729E-01
RMM: 2 -0.156494644941E+04 -0.44880E-01 -0.36147E-01 2887 0.337E-01 0.737E-01
RMM: 3 -0.156603339203E+04 -0.10869E+01 -0.98728E-02 2612 0.165E-01 0.763E+00
RMM: 4 -0.156512616835E+04 0.90722E+00 -0.56984E-02 2494 0.142E-01 0.225E+00
RMM: 5 -0.156504682020E+04 0.79348E-01 -0.25951E-02 2534 0.982E-02 0.237E+00
RMM: 6 -0.156496064958E+04 0.86171E-01 -0.17098E-02 2550 0.701E-02 0.109E+00
RMM: 7 -0.156494305366E+04 0.17596E-01 -0.87350E-03 2535 0.544E-02 0.451E-01
RMM: 8 -0.156494728910E+04 -0.42354E-02 -0.47447E-03 2526 0.391E-02 0.587E-01
RMM: 9 -0.156494465501E+04 0.26341E-02 -0.30333E-03 2532 0.307E-02 0.433E-01
RMM: 10 -0.156494098647E+04 0.36685E-02 -0.16534E-03 2515 0.233E-02 0.273E-01
RMM: 11 -0.156493983073E+04 0.11557E-02 -0.13495E-03 2552 0.220E-02 0.208E-01
RMM: 12 -0.156493880222E+04 0.10285E-02 -0.68273E-04 2461 0.173E-02 0.130E-01
RMM: 13 -0.156493855002E+04 0.25220E-03 -0.23683E-04 2406 0.107E-02 0.683E-02
RMM: 14 -0.156493850309E+04 0.46925E-04 -0.85605E-05 2318 0.577E-03 0.398E-02
RMM: 15 -0.156493849433E+04 0.87658E-05 -0.35406E-05 1682 0.354E-03
566 T= 1514. E= -.14729667E+04 F= -.15649385E+04 E0= -.15649098E+04 EK= 0.56163E+02 SP= 0.36E+02 SK= 0.10E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156388074477E+04 0.10578E+01 -0.16266E+00 2421 0.903E-01 0.675E-01
RMM: 2 -0.156402185309E+04 -0.14111E+00 -0.39662E-01 2899 0.345E-01 0.173E+00
RMM: 3 -0.156406483533E+04 -0.42982E-01 -0.69691E-02 2680 0.144E-01 0.276E+00
RMM: 4 -0.156444404652E+04 -0.37921E+00 -0.56169E-02 2538 0.125E-01 0.566E+00
RMM: 5 -0.156416752814E+04 0.27652E+00 -0.50846E-02 2627 0.119E-01 0.281E+00
RMM: 6 -0.156392992635E+04 0.23760E+00 -0.21278E-02 2495 0.924E-02 0.802E-01
RMM: 7 -0.156392471705E+04 0.52093E-02 -0.94539E-03 2557 0.557E-02 0.425E-01
RMM: 8 -0.156392323963E+04 0.14774E-02 -0.35936E-03 2466 0.365E-02 0.417E-01
RMM: 9 -0.156392410308E+04 -0.86345E-03 -0.22751E-03 2493 0.295E-02 0.366E-01
RMM: 10 -0.156392918229E+04 -0.50792E-02 -0.25224E-03 2661 0.251E-02 0.440E-01
RMM: 11 -0.156392306704E+04 0.61153E-02 -0.19272E-03 2645 0.241E-02 0.233E-01
RMM: 12 -0.156392147658E+04 0.15905E-02 -0.62823E-04 2443 0.168E-02 0.134E-01
RMM: 13 -0.156392128862E+04 0.18796E-03 -0.21513E-04 2371 0.100E-02 0.615E-02
RMM: 14 -0.156392126409E+04 0.24526E-04 -0.90959E-05 2351 0.597E-03 0.517E-02
RMM: 15 -0.156392123830E+04 0.25786E-04 -0.39582E-05 1774 0.399E-03 0.293E-02
RMM: 16 -0.156392122591E+04 0.12392E-04 -0.20853E-05 1482 0.280E-03 0.185E-02
RMM: 17 -0.156392122429E+04 0.16259E-05 -0.85370E-06 1365 0.184E-03
567 T= 1474. E= -.14728993E+04 F= -.15639212E+04 E0= -.15638885E+04 EK= 0.54681E+02 SP= 0.36E+02 SK= 0.99E-01
Information: wavefunction orthogonal band 1208 0.8939
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156327415088E+04 0.64708E+00 -0.15400E+00 2420 0.881E-01 0.590E-01
RMM: 2 -0.156364541099E+04 -0.37126E+00 -0.41399E-01 2904 0.336E-01 0.337E+00
RMM: 3 -0.156333923451E+04 0.30618E+00 -0.71174E-02 2603 0.150E-01 0.126E+00
RMM: 4 -0.156385801173E+04 -0.51878E+00 -0.56489E-02 2610 0.118E-01 0.540E+00
RMM: 5 -0.156341063884E+04 0.44737E+00 -0.30909E-02 2539 0.992E-02 0.221E+00
RMM: 6 -0.156331918652E+04 0.91452E-01 -0.14452E-02 2492 0.795E-02 0.600E-01
RMM: 7 -0.156332198820E+04 -0.28017E-02 -0.76950E-03 2599 0.470E-02 0.527E-01
RMM: 8 -0.156333770912E+04 -0.15721E-01 -0.61038E-03 2618 0.375E-02 0.717E-01
RMM: 9 -0.156331658304E+04 0.21126E-01 -0.35305E-03 2564 0.327E-02 0.294E-01
RMM: 10 -0.156331581199E+04 0.77106E-03 -0.15434E-03 2471 0.257E-02 0.232E-01
RMM: 11 -0.156331566255E+04 0.14944E-03 -0.12370E-03 2561 0.201E-02 0.176E-01
RMM: 12 -0.156331469853E+04 0.96402E-03 -0.44683E-04 2438 0.139E-02 0.730E-02
RMM: 13 -0.156331457948E+04 0.11905E-03 -0.15948E-04 2396 0.808E-03 0.563E-02
RMM: 14 -0.156331453571E+04 0.43775E-04 -0.70302E-05 2143 0.482E-03 0.408E-02
RMM: 15 -0.156331452655E+04 0.91568E-05 -0.31348E-05 1665 0.345E-03
568 T= 1445. E= -.14728604E+04 F= -.15633145E+04 E0= -.15632802E+04 EK= 0.53617E+02 SP= 0.37E+02 SK= 0.86E-01
Information: wavefunction orthogonal band 1209 0.8875
Information: wavefunction orthogonal band 1210 0.8938
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156355546125E+04 -0.24093E+00 -0.12722E+00 2420 0.817E-01 0.583E-01
RMM: 2 -0.156377799097E+04 -0.22253E+00 -0.33132E-01 2906 0.302E-01 0.283E+00
RMM: 3 -0.156362343654E+04 0.15455E+00 -0.59063E-02 2592 0.137E-01 0.130E+00
RMM: 4 -0.156382310945E+04 -0.19967E+00 -0.31823E-02 2645 0.943E-02 0.348E+00
RMM: 5 -0.156360306827E+04 0.22004E+00 -0.11921E-02 2493 0.638E-02 0.108E+00
RMM: 6 -0.156359987153E+04 0.31967E-02 -0.97200E-03 2578 0.561E-02 0.551E-01
RMM: 7 -0.156359404284E+04 0.58287E-02 -0.36120E-03 2507 0.331E-02 0.478E-01
RMM: 8 -0.156359836772E+04 -0.43249E-02 -0.38815E-03 2655 0.318E-02 0.639E-01
RMM: 9 -0.156359270763E+04 0.56601E-02 -0.29582E-03 2660 0.279E-02 0.386E-01
RMM: 10 -0.156358837905E+04 0.43286E-02 -0.15138E-03 2525 0.242E-02 0.192E-01
RMM: 11 -0.156358891399E+04 -0.53494E-03 -0.88176E-04 2503 0.180E-02 0.184E-01
RMM: 12 -0.156358796363E+04 0.95035E-03 -0.37680E-04 2434 0.128E-02 0.862E-02
RMM: 13 -0.156358781785E+04 0.14578E-03 -0.11497E-04 2315 0.750E-03 0.429E-02
RMM: 14 -0.156358781114E+04 0.67115E-05 -0.44293E-05 1830 0.391E-03
569 T= 1440. E= -.14728818E+04 F= -.15635878E+04 E0= -.15635552E+04 EK= 0.53427E+02 SP= 0.37E+02 SK= 0.68E-01
Information: wavefunction orthogonal band 1206 0.8997
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156446905982E+04 -0.88124E+00 -0.11893E+00 2420 0.793E-01 0.617E-01
RMM: 2 -0.156455041985E+04 -0.81360E-01 -0.29551E-01 2905 0.289E-01 0.159E+00
RMM: 3 -0.156466846276E+04 -0.11804E+00 -0.56112E-02 2602 0.132E-01 0.263E+00
RMM: 4 -0.156484003352E+04 -0.17157E+00 -0.43456E-02 2533 0.112E-01 0.527E+00
RMM: 5 -0.156469395044E+04 0.14608E+00 -0.33777E-02 2584 0.100E-01 0.256E+00
RMM: 6 -0.156451705911E+04 0.17689E+00 -0.16397E-02 2504 0.814E-02 0.833E-01
RMM: 7 -0.156450076379E+04 0.16295E-01 -0.51768E-03 2457 0.487E-02 0.390E-01
RMM: 8 -0.156450892386E+04 -0.81601E-02 -0.44444E-03 2599 0.342E-02 0.608E-01
RMM: 9 -0.156450432453E+04 0.45993E-02 -0.31221E-03 2588 0.286E-02 0.492E-01
RMM: 10 -0.156449930088E+04 0.50237E-02 -0.12600E-03 2469 0.228E-02 0.219E-01
RMM: 11 -0.156449931838E+04 -0.17506E-04 -0.10015E-03 2550 0.191E-02 0.199E-01
RMM: 12 -0.156449898770E+04 0.33068E-03 -0.46301E-04 2440 0.147E-02 0.115E-01
RMM: 13 -0.156449881157E+04 0.17614E-03 -0.17393E-04 2344 0.892E-03 0.686E-02
RMM: 14 -0.156449881255E+04 -0.98909E-06 -0.75361E-05 2230 0.524E-03
570 T= 1453. E= -.14729274E+04 F= -.15644988E+04 E0= -.15644692E+04 EK= 0.53902E+02 SP= 0.38E+02 SK= 0.53E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156542051694E+04 -0.92171E+00 -0.13174E+00 2420 0.834E-01 0.666E-01
RMM: 2 -0.156551697522E+04 -0.96458E-01 -0.31240E-01 2900 0.303E-01 0.147E+00
RMM: 3 -0.156564781424E+04 -0.13084E+00 -0.63747E-02 2653 0.136E-01 0.299E+00
RMM: 4 -0.156562623369E+04 0.21581E-01 -0.50051E-02 2529 0.121E-01 0.253E+00
RMM: 5 -0.156580347765E+04 -0.17724E+00 -0.28062E-02 2524 0.931E-02 0.470E+00
RMM: 6 -0.156546111210E+04 0.34237E+00 -0.14711E-02 2518 0.744E-02 0.897E-01
RMM: 7 -0.156545867864E+04 0.24335E-02 -0.73494E-03 2502 0.580E-02 0.482E-01
RMM: 8 -0.156547393641E+04 -0.15258E-01 -0.55673E-03 2585 0.371E-02 0.655E-01
RMM: 9 -0.156545526929E+04 0.18667E-01 -0.33808E-03 2558 0.308E-02 0.316E-01
RMM: 10 -0.156545400267E+04 0.12666E-02 -0.13889E-03 2453 0.242E-02 0.245E-01
RMM: 11 -0.156545365986E+04 0.34281E-03 -0.10065E-03 2515 0.197E-02 0.186E-01
RMM: 12 -0.156545338248E+04 0.27738E-03 -0.48799E-04 2454 0.148E-02 0.127E-01
RMM: 13 -0.156545302792E+04 0.35457E-03 -0.19772E-04 2399 0.907E-03 0.704E-02
RMM: 14 -0.156545295746E+04 0.70456E-04 -0.85693E-05 2288 0.573E-03 0.390E-02
RMM: 15 -0.156545294758E+04 0.98854E-05 -0.37001E-05 1697 0.363E-03
571 T= 1468. E= -.14729572E+04 F= -.15654529E+04 E0= -.15654261E+04 EK= 0.54474E+02 SP= 0.38E+02 SK= 0.44E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156598772128E+04 -0.53476E+00 -0.14519E+00 2420 0.868E-01 0.643E-01
RMM: 2 -0.156617202153E+04 -0.18430E+00 -0.35151E-01 2893 0.322E-01 0.238E+00
RMM: 3 -0.156611720933E+04 0.54812E-01 -0.65286E-02 2659 0.141E-01 0.231E+00
RMM: 4 -0.156661669812E+04 -0.49949E+00 -0.56023E-02 2547 0.125E-01 0.616E+00
RMM: 5 -0.156615928083E+04 0.45742E+00 -0.41399E-02 2556 0.115E-01 0.214E+00
RMM: 6 -0.156605695200E+04 0.10233E+00 -0.18535E-02 2489 0.865E-02 0.920E-01
RMM: 7 -0.156602884695E+04 0.28105E-01 -0.66914E-03 2498 0.501E-02 0.402E-01
RMM: 8 -0.156604183682E+04 -0.12990E-01 -0.52336E-03 2551 0.368E-02 0.797E-01
RMM: 9 -0.156602540590E+04 0.16431E-01 -0.31682E-03 2529 0.330E-02 0.326E-01
RMM: 10 -0.156602467641E+04 0.72949E-03 -0.14158E-03 2464 0.245E-02 0.237E-01
RMM: 11 -0.156602514825E+04 -0.47184E-03 -0.11127E-03 2535 0.202E-02 0.216E-01
RMM: 12 -0.156602433706E+04 0.81119E-03 -0.64243E-04 2493 0.161E-02 0.142E-01
RMM: 13 -0.156602395184E+04 0.38522E-03 -0.24958E-04 2405 0.108E-02 0.627E-02
RMM: 14 -0.156602389351E+04 0.58326E-04 -0.91349E-05 2320 0.586E-03 0.445E-02
RMM: 15 -0.156602387776E+04 0.15752E-04 -0.36901E-05 1695 0.365E-03 0.308E-02
RMM: 16 -0.156602386043E+04 0.17328E-04 -0.16240E-05 1390 0.257E-03 0.177E-02
RMM: 17 -0.156602386155E+04 -0.11180E-05 -0.91506E-06 1366 0.188E-03
572 T= 1475. E= -.14729521E+04 F= -.15660239E+04 E0= -.15659989E+04 EK= 0.54724E+02 SP= 0.38E+02 SK= 0.38E-01
Information: wavefunction orthogonal band 1207 0.8995
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156616465570E+04 -0.14080E+00 -0.15298E+00 2420 0.874E-01 0.603E-01
RMM: 2 -0.156639830593E+04 -0.23365E+00 -0.40086E-01 2906 0.333E-01 0.237E+00
RMM: 3 -0.156627042494E+04 0.12788E+00 -0.66296E-02 2681 0.141E-01 0.209E+00
RMM: 4 -0.156655457056E+04 -0.28415E+00 -0.48013E-02 2598 0.112E-01 0.459E+00
RMM: 5 -0.156648665317E+04 0.67917E-01 -0.51271E-02 2688 0.111E-01 0.302E+00
RMM: 6 -0.156621570191E+04 0.27095E+00 -0.20425E-02 2505 0.891E-02 0.714E-01
RMM: 7 -0.156621129945E+04 0.44025E-02 -0.99615E-03 2618 0.527E-02 0.406E-01
RMM: 8 -0.156622531793E+04 -0.14018E-01 -0.55668E-03 2551 0.382E-02 0.758E-01
RMM: 9 -0.156620756299E+04 0.17755E-01 -0.29243E-03 2511 0.319E-02 0.350E-01
RMM: 10 -0.156620648876E+04 0.10742E-02 -0.13286E-03 2454 0.242E-02 0.207E-01
RMM: 11 -0.156620656767E+04 -0.78911E-04 -0.89962E-04 2495 0.192E-02 0.184E-01
RMM: 12 -0.156620626230E+04 0.30538E-03 -0.46009E-04 2453 0.144E-02 0.101E-01
RMM: 13 -0.156620607348E+04 0.18881E-03 -0.16024E-04 2342 0.851E-03 0.700E-02
RMM: 14 -0.156620601896E+04 0.54524E-04 -0.71513E-05 2186 0.535E-03 0.398E-02
RMM: 15 -0.156620600718E+04 0.11773E-04 -0.30382E-05 1633 0.334E-03 0.264E-02
RMM: 16 -0.156620600343E+04 0.37569E-05 -0.12425E-05 1368 0.225E-03
573 T= 1472. E= -.14729359E+04 F= -.15662060E+04 E0= -.15661812E+04 EK= 0.54617E+02 SP= 0.39E+02 SK= 0.32E-01
Information: wavefunction orthogonal band 1210 0.8857
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156620907598E+04 -0.30688E-02 -0.15229E+00 2420 0.869E-01 0.578E-01
RMM: 2 -0.156626413512E+04 -0.55059E-01 -0.40701E-01 2938 0.331E-01 0.904E-01
RMM: 3 -0.156654988678E+04 -0.28575E+00 -0.68233E-02 2649 0.143E-01 0.402E+00
RMM: 4 -0.156662475157E+04 -0.74865E-01 -0.41108E-02 2537 0.111E-01 0.365E+00
RMM: 5 -0.156630239417E+04 0.32236E+00 -0.18597E-02 2503 0.846E-02 0.170E+00
RMM: 6 -0.156625885206E+04 0.43542E-01 -0.11526E-02 2526 0.639E-02 0.735E-01
RMM: 7 -0.156625684582E+04 0.20062E-02 -0.57273E-03 2556 0.431E-02 0.425E-01
RMM: 8 -0.156627139239E+04 -0.14547E-01 -0.52793E-03 2640 0.341E-02 0.663E-01
RMM: 9 -0.156625339060E+04 0.18002E-01 -0.26535E-03 2547 0.285E-02 0.245E-01
RMM: 10 -0.156625300078E+04 0.38982E-03 -0.12756E-03 2491 0.222E-02 0.209E-01
RMM: 11 -0.156625290985E+04 0.90931E-04 -0.10473E-03 2552 0.193E-02 0.178E-01
RMM: 12 -0.156625221025E+04 0.69959E-03 -0.46424E-04 2452 0.143E-02 0.108E-01
RMM: 13 -0.156625200819E+04 0.20206E-03 -0.16470E-04 2358 0.876E-03 0.506E-02
RMM: 14 -0.156625197589E+04 0.32309E-04 -0.55343E-05 2002 0.478E-03 0.346E-02
RMM: 15 -0.156625197139E+04 0.44944E-05 -0.22643E-05 1517 0.292E-03
574 T= 1467. E= -.14729105E+04 F= -.15662520E+04 E0= -.15662233E+04 EK= 0.54410E+02 SP= 0.39E+02 SK= 0.26E-01
Information: wavefunction orthogonal band 1207 0.8751
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156648302229E+04 -0.23105E+00 -0.14787E+00 2420 0.859E-01 0.583E-01
RMM: 2 -0.156680533465E+04 -0.32231E+00 -0.40717E-01 2924 0.328E-01 0.327E+00
RMM: 3 -0.156655923342E+04 0.24610E+00 -0.64174E-02 2609 0.143E-01 0.167E+00
RMM: 4 -0.156697031709E+04 -0.41108E+00 -0.50423E-02 2611 0.114E-01 0.489E+00
RMM: 5 -0.156666574339E+04 0.30457E+00 -0.40301E-02 2582 0.107E-01 0.219E+00
RMM: 6 -0.156652959868E+04 0.13614E+00 -0.14221E-02 2468 0.776E-02 0.636E-01
RMM: 7 -0.156652629939E+04 0.32993E-02 -0.66610E-03 2573 0.459E-02 0.434E-01
RMM: 8 -0.156654135346E+04 -0.15054E-01 -0.53243E-03 2601 0.365E-02 0.661E-01
RMM: 9 -0.156652668447E+04 0.14669E-01 -0.30264E-03 2531 0.301E-02 0.336E-01
RMM: 10 -0.156652446015E+04 0.22243E-02 -0.15240E-03 2487 0.249E-02 0.190E-01
RMM: 11 -0.156652429461E+04 0.16555E-03 -0.84644E-04 2468 0.183E-02 0.192E-01
RMM: 12 -0.156652373110E+04 0.56350E-03 -0.38149E-04 2438 0.130E-02 0.111E-01
RMM: 13 -0.156652361254E+04 0.11856E-03 -0.15134E-04 2338 0.835E-03 0.644E-02
RMM: 14 -0.156652356445E+04 0.48097E-04 -0.71248E-05 2193 0.515E-03 0.422E-02
RMM: 15 -0.156652354534E+04 0.19106E-04 -0.30904E-05 1639 0.347E-03 0.242E-02
RMM: 16 -0.156652354395E+04 0.13921E-05 -0.13683E-05 1370 0.233E-03
575 T= 1468. E= -.14728966E+04 F= -.15665235E+04 E0= -.15664868E+04 EK= 0.54447E+02 SP= 0.39E+02 SK= 0.21E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156717200052E+04 -0.64846E+00 -0.14312E+00 2420 0.840E-01 0.592E-01
RMM: 2 -0.156764205744E+04 -0.47006E+00 -0.41628E-01 2927 0.323E-01 0.377E+00
RMM: 3 -0.156725440152E+04 0.38766E+00 -0.70118E-02 2585 0.149E-01 0.184E+00
RMM: 4 -0.156751201842E+04 -0.25762E+00 -0.47278E-02 2623 0.111E-01 0.430E+00
RMM: 5 -0.156744191915E+04 0.70099E-01 -0.49701E-02 2676 0.107E-01 0.253E+00
RMM: 6 -0.156722120129E+04 0.22072E+00 -0.18911E-02 2489 0.851E-02 0.750E-01
RMM: 7 -0.156721361187E+04 0.75894E-02 -0.79890E-03 2545 0.508E-02 0.341E-01
RMM: 8 -0.156721475444E+04 -0.11426E-02 -0.34959E-03 2536 0.342E-02 0.437E-01
RMM: 9 -0.156721342685E+04 0.13276E-02 -0.21495E-03 2502 0.283E-02 0.272E-01
RMM: 10 -0.156721804445E+04 -0.46176E-02 -0.17488E-03 2570 0.222E-02 0.406E-01
RMM: 11 -0.156721286246E+04 0.51820E-02 -0.13435E-03 2582 0.203E-02 0.226E-01
RMM: 12 -0.156721187610E+04 0.98637E-03 -0.47682E-04 2441 0.146E-02 0.114E-01
RMM: 13 -0.156721178717E+04 0.88922E-04 -0.16887E-04 2337 0.883E-03 0.682E-02
RMM: 14 -0.156721173473E+04 0.52445E-04 -0.78057E-05 2298 0.553E-03 0.427E-02
RMM: 15 -0.156721172044E+04 0.14287E-04 -0.34346E-05 1697 0.362E-03 0.308E-02
RMM: 16 -0.156721171189E+04 0.85557E-05 -0.17548E-05 1415 0.263E-03
576 T= 1480. E= -.14729061E+04 F= -.15672117E+04 E0= -.15671652E+04 EK= 0.54905E+02 SP= 0.39E+02 SK= 0.17E-01
Information: wavefunction orthogonal band 1210 0.8956
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156805721655E+04 -0.84550E+00 -0.13278E+00 2420 0.808E-01 0.606E-01
RMM: 2 -0.156822789202E+04 -0.17068E+00 -0.38965E-01 2956 0.306E-01 0.248E+00
RMM: 3 -0.156815844969E+04 0.69442E-01 -0.57615E-02 2622 0.134E-01 0.173E+00
RMM: 4 -0.156909969942E+04 -0.94125E+00 -0.66313E-02 2555 0.125E-01 0.716E+00
RMM: 5 -0.156816630277E+04 0.93340E+00 -0.37371E-02 2521 0.119E-01 0.118E+00
RMM: 6 -0.156810553669E+04 0.60766E-01 -0.15438E-02 2521 0.772E-02 0.574E-01
RMM: 7 -0.156810291483E+04 0.26219E-02 -0.67220E-03 2549 0.467E-02 0.610E-01
RMM: 8 -0.156810686904E+04 -0.39542E-02 -0.45110E-03 2548 0.356E-02 0.702E-01
RMM: 9 -0.156809828540E+04 0.85836E-02 -0.24536E-03 2507 0.295E-02 0.307E-01
RMM: 10 -0.156809683646E+04 0.14489E-02 -0.10613E-03 2445 0.211E-02 0.209E-01
RMM: 11 -0.156809672874E+04 0.10772E-03 -0.73778E-04 2469 0.177E-02 0.178E-01
RMM: 12 -0.156809642611E+04 0.30263E-03 -0.37328E-04 2423 0.133E-02 0.900E-02
RMM: 13 -0.156809636302E+04 0.63087E-04 -0.15035E-04 2348 0.809E-03 0.632E-02
RMM: 14 -0.156809633142E+04 0.31597E-04 -0.65092E-05 2031 0.463E-03 0.404E-02
RMM: 15 -0.156809631230E+04 0.19125E-04 -0.24930E-05 1590 0.304E-03 0.256E-02
RMM: 16 -0.156809630929E+04 0.30065E-05 -0.10279E-05 1367 0.201E-03
577 T= 1497. E= -.14729457E+04 F= -.15680963E+04 E0= -.15680436E+04 EK= 0.55545E+02 SP= 0.40E+02 SK= 0.15E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156857901490E+04 -0.48270E+00 -0.13419E+00 2421 0.804E-01 0.600E-01
RMM: 2 -0.156871947375E+04 -0.14046E+00 -0.39103E-01 2953 0.307E-01 0.236E+00
RMM: 3 -0.156868900976E+04 0.30464E-01 -0.55710E-02 2644 0.132E-01 0.226E+00
RMM: 4 -0.156915457226E+04 -0.46556E+00 -0.55390E-02 2541 0.124E-01 0.490E+00
RMM: 5 -0.156876523407E+04 0.38934E+00 -0.34714E-02 2533 0.103E-01 0.175E+00
RMM: 6 -0.156862575685E+04 0.13948E+00 -0.11848E-02 2494 0.679E-02 0.572E-01
RMM: 7 -0.156862055539E+04 0.52015E-02 -0.47299E-03 2545 0.414E-02 0.403E-01
RMM: 8 -0.156862434200E+04 -0.37866E-02 -0.25871E-03 2492 0.300E-02 0.466E-01
RMM: 9 -0.156862489078E+04 -0.54878E-03 -0.23881E-03 2605 0.254E-02 0.416E-01
RMM: 10 -0.156861996593E+04 0.49248E-02 -0.14456E-03 2541 0.221E-02 0.228E-01
RMM: 11 -0.156861991182E+04 0.54106E-04 -0.90828E-04 2513 0.185E-02 0.180E-01
RMM: 12 -0.156861931693E+04 0.59489E-03 -0.45576E-04 2456 0.140E-02 0.114E-01
RMM: 13 -0.156861915371E+04 0.16323E-03 -0.15812E-04 2345 0.875E-03 0.619E-02
RMM: 14 -0.156861911326E+04 0.40450E-04 -0.57984E-05 2051 0.493E-03 0.389E-02
RMM: 15 -0.156861910374E+04 0.95155E-05 -0.24748E-05 1563 0.310E-03
578 T= 1505. E= -.14729724E+04 F= -.15686191E+04 E0= -.15685652E+04 EK= 0.55837E+02 SP= 0.40E+02 SK= 0.15E-01
Information: wavefunction orthogonal band 1207 0.8762
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156841178170E+04 0.20733E+00 -0.14243E+00 2420 0.831E-01 0.608E-01
RMM: 2 -0.156852191657E+04 -0.11013E+00 -0.38545E-01 2931 0.317E-01 0.165E+00
RMM: 3 -0.156854989111E+04 -0.27975E-01 -0.60232E-02 2678 0.135E-01 0.247E+00
RMM: 4 -0.156889728256E+04 -0.34739E+00 -0.47409E-02 2566 0.114E-01 0.480E+00
RMM: 5 -0.156866714602E+04 0.23014E+00 -0.36251E-02 2577 0.103E-01 0.256E+00
RMM: 6 -0.156845781358E+04 0.20933E+00 -0.17104E-02 2505 0.815E-02 0.492E-01
RMM: 7 -0.156846368850E+04 -0.58749E-02 -0.79243E-03 2636 0.458E-02 0.548E-01
RMM: 8 -0.156846130167E+04 0.23868E-02 -0.44700E-03 2531 0.341E-02 0.704E-01
RMM: 9 -0.156845204452E+04 0.92572E-02 -0.23213E-03 2493 0.303E-02 0.278E-01
RMM: 10 -0.156845165350E+04 0.39101E-03 -0.13084E-03 2490 0.234E-02 0.228E-01
RMM: 11 -0.156845188886E+04 -0.23535E-03 -0.10465E-03 2539 0.193E-02 0.194E-01
RMM: 12 -0.156845105528E+04 0.83358E-03 -0.51100E-04 2432 0.152E-02 0.818E-02
RMM: 13 -0.156845094150E+04 0.11378E-03 -0.17960E-04 2398 0.912E-03 0.527E-02
RMM: 14 -0.156845090381E+04 0.37691E-04 -0.64862E-05 2119 0.508E-03 0.375E-02
RMM: 15 -0.156845089648E+04 0.73281E-05 -0.26538E-05 1594 0.315E-03
579 T= 1495. E= -.14729609E+04 F= -.15684509E+04 E0= -.15683993E+04 EK= 0.55472E+02 SP= 0.40E+02 SK= 0.15E-01
Information: wavefunction orthogonal band 1209 0.8970
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156775137002E+04 0.69953E+00 -0.15121E+00 2420 0.853E-01 0.599E-01
RMM: 2 -0.156783300777E+04 -0.81638E-01 -0.40390E-01 2926 0.330E-01 0.156E+00
RMM: 3 -0.156792417821E+04 -0.91170E-01 -0.63218E-02 2672 0.140E-01 0.260E+00
RMM: 4 -0.156820285734E+04 -0.27868E+00 -0.43643E-02 2526 0.114E-01 0.523E+00
RMM: 5 -0.156788642156E+04 0.31644E+00 -0.25015E-02 2520 0.945E-02 0.163E+00
RMM: 6 -0.156780533935E+04 0.81082E-01 -0.10844E-02 2513 0.675E-02 0.705E-01
RMM: 7 -0.156779644262E+04 0.88967E-02 -0.49743E-03 2519 0.430E-02 0.434E-01
RMM: 8 -0.156781144949E+04 -0.15007E-01 -0.51723E-03 2628 0.356E-02 0.666E-01
RMM: 9 -0.156779680827E+04 0.14641E-01 -0.37062E-03 2624 0.314E-02 0.368E-01
RMM: 10 -0.156779329717E+04 0.35111E-02 -0.14601E-03 2478 0.246E-02 0.223E-01
RMM: 11 -0.156779368290E+04 -0.38572E-03 -0.11232E-03 2550 0.198E-02 0.196E-01
RMM: 12 -0.156779289953E+04 0.78337E-03 -0.58027E-04 2479 0.151E-02 0.113E-01
RMM: 13 -0.156779266244E+04 0.23709E-03 -0.18671E-04 2399 0.938E-03 0.647E-02
RMM: 14 -0.156779259648E+04 0.65956E-04 -0.66682E-05 2139 0.505E-03 0.394E-02
RMM: 15 -0.156779258533E+04 0.11154E-04 -0.24682E-05 1559 0.308E-03 0.235E-02
RMM: 16 -0.156779258092E+04 0.44140E-05 -0.10557E-05 1367 0.206E-03
580 T= 1473. E= -.14729254E+04 F= -.15677926E+04 E0= -.15677444E+04 EK= 0.54647E+02 SP= 0.40E+02 SK= 0.13E-01
Information: wavefunction orthogonal band 1210 0.8885
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156706737998E+04 0.72521E+00 -0.14574E+00 2420 0.844E-01 0.566E-01
RMM: 2 -0.156711233642E+04 -0.44956E-01 -0.39629E-01 2946 0.324E-01 0.644E-01
RMM: 3 -0.156753842544E+04 -0.42609E+00 -0.70659E-02 2620 0.145E-01 0.400E+00
RMM: 4 -0.156720960079E+04 0.32882E+00 -0.34890E-02 2477 0.108E-01 0.153E+00
RMM: 5 -0.156723545900E+04 -0.25858E-01 -0.17828E-02 2596 0.723E-02 0.318E+00
RMM: 6 -0.156712103524E+04 0.11442E+00 -0.12349E-02 2524 0.644E-02 0.672E-01
RMM: 7 -0.156711361977E+04 0.74155E-02 -0.49014E-03 2501 0.450E-02 0.430E-01
RMM: 8 -0.156712092657E+04 -0.73068E-02 -0.41861E-03 2571 0.331E-02 0.806E-01
RMM: 9 -0.156710955602E+04 0.11371E-01 -0.22395E-03 2506 0.285E-02 0.275E-01
RMM: 10 -0.156710910582E+04 0.45020E-03 -0.12394E-03 2500 0.225E-02 0.215E-01
RMM: 11 -0.156710939824E+04 -0.29242E-03 -0.10100E-03 2547 0.194E-02 0.209E-01
RMM: 12 -0.156710875263E+04 0.64561E-03 -0.57377E-04 2488 0.155E-02 0.105E-01
RMM: 13 -0.156710855478E+04 0.19785E-03 -0.18513E-04 2376 0.901E-03 0.640E-02
RMM: 14 -0.156710850008E+04 0.54702E-04 -0.80299E-05 2208 0.523E-03 0.353E-02
RMM: 15 -0.156710848736E+04 0.12720E-04 -0.24019E-05 1579 0.305E-03 0.235E-02
RMM: 16 -0.156710848200E+04 0.53617E-05 -0.10452E-05 1367 0.204E-03
581 T= 1451. E= -.14728955E+04 F= -.15671085E+04 E0= -.15670638E+04 EK= 0.53818E+02 SP= 0.40E+02 SK= 0.90E-02
Information: wavefunction orthogonal band 1207 0.8954
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156671195783E+04 0.39653E+00 -0.13544E+00 2420 0.819E-01 0.568E-01
RMM: 2 -0.156680685130E+04 -0.94893E-01 -0.36862E-01 2928 0.310E-01 0.161E+00
RMM: 3 -0.156685047684E+04 -0.43626E-01 -0.57548E-02 2655 0.132E-01 0.201E+00
RMM: 4 -0.156743212134E+04 -0.58164E+00 -0.47834E-02 2575 0.109E-01 0.601E+00
RMM: 5 -0.156677950682E+04 0.65261E+00 -0.24593E-02 2519 0.970E-02 0.106E+00
RMM: 6 -0.156676648084E+04 0.13026E-01 -0.13049E-02 2552 0.693E-02 0.686E-01
RMM: 7 -0.156675216854E+04 0.14312E-01 -0.45884E-03 2477 0.413E-02 0.390E-01
RMM: 8 -0.156675278608E+04 -0.61754E-03 -0.23339E-03 2484 0.298E-02 0.324E-01
RMM: 9 -0.156675159613E+04 0.11900E-02 -0.13761E-03 2491 0.228E-02 0.226E-01
RMM: 10 -0.156675612019E+04 -0.45241E-02 -0.15756E-03 2650 0.205E-02 0.374E-01
RMM: 11 -0.156675125044E+04 0.48698E-02 -0.12138E-03 2625 0.186E-02 0.220E-01
RMM: 12 -0.156675056893E+04 0.68151E-03 -0.52730E-04 2494 0.147E-02 0.957E-02
RMM: 13 -0.156675043743E+04 0.13149E-03 -0.15025E-04 2331 0.829E-03 0.573E-02
RMM: 14 -0.156675039356E+04 0.43875E-04 -0.56015E-05 1963 0.468E-03 0.298E-02
RMM: 15 -0.156675039177E+04 0.17921E-05 -0.23096E-05 1550 0.288E-03
582 T= 1438. E= -.14728846E+04 F= -.15667504E+04 E0= -.15667115E+04 EK= 0.53341E+02 SP= 0.41E+02 SK= 0.41E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156675691117E+04 -0.65176E-02 -0.12991E+00 2420 0.801E-01 0.608E-01
RMM: 2 -0.156696775948E+04 -0.21085E+00 -0.35817E-01 2926 0.306E-01 0.288E+00
RMM: 3 -0.156684397888E+04 0.12378E+00 -0.56319E-02 2619 0.134E-01 0.200E+00
RMM: 4 -0.156733835580E+04 -0.49438E+00 -0.57252E-02 2648 0.115E-01 0.427E+00
RMM: 5 -0.156693696504E+04 0.40139E+00 -0.39587E-02 2571 0.105E-01 0.220E+00
RMM: 6 -0.156679686794E+04 0.14010E+00 -0.17150E-02 2503 0.791E-02 0.520E-01
RMM: 7 -0.156679912087E+04 -0.22529E-02 -0.62312E-03 2552 0.457E-02 0.508E-01
RMM: 8 -0.156681057871E+04 -0.11458E-01 -0.55461E-03 2614 0.357E-02 0.693E-01
RMM: 9 -0.156679446743E+04 0.16111E-01 -0.27729E-03 2509 0.306E-02 0.283E-01
RMM: 10 -0.156679384191E+04 0.62553E-03 -0.11636E-03 2436 0.230E-02 0.197E-01
RMM: 11 -0.156679350672E+04 0.33518E-03 -0.89738E-04 2530 0.179E-02 0.160E-01
RMM: 12 -0.156679323287E+04 0.27385E-03 -0.36715E-04 2450 0.127E-02 0.710E-02
RMM: 13 -0.156679304372E+04 0.18916E-03 -0.14174E-04 2448 0.697E-03 0.488E-02
RMM: 14 -0.156679298674E+04 0.56981E-04 -0.48674E-05 1854 0.421E-03 0.349E-02
RMM: 15 -0.156679297501E+04 0.11730E-04 -0.22746E-05 1530 0.289E-03 0.196E-02
RMM: 16 -0.156679296949E+04 0.55205E-05 -0.11603E-05 1367 0.213E-03
583 T= 1437. E= -.14728982E+04 F= -.15667930E+04 E0= -.15667636E+04 EK= 0.53296E+02 SP= 0.41E+02 SK= 0.85E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156703327789E+04 -0.24030E+00 -0.14065E+00 2421 0.823E-01 0.609E-01
RMM: 2 -0.156718705413E+04 -0.15378E+00 -0.40911E-01 2948 0.317E-01 0.234E+00
RMM: 3 -0.156713564631E+04 0.51408E-01 -0.56222E-02 2668 0.132E-01 0.200E+00
RMM: 4 -0.156727014060E+04 -0.13449E+00 -0.43818E-02 2638 0.104E-01 0.226E+00
RMM: 5 -0.156723688084E+04 0.33260E-01 -0.22411E-02 2509 0.812E-02 0.283E+00
RMM: 6 -0.156708245263E+04 0.15443E+00 -0.12830E-02 2535 0.652E-02 0.688E-01
RMM: 7 -0.156707684955E+04 0.56031E-02 -0.59864E-03 2561 0.448E-02 0.338E-01
RMM: 8 -0.156709179587E+04 -0.14946E-01 -0.53935E-03 2643 0.362E-02 0.659E-01
RMM: 9 -0.156707862202E+04 0.13174E-01 -0.35074E-03 2590 0.314E-02 0.297E-01
RMM: 10 -0.156707667447E+04 0.19476E-02 -0.14665E-03 2489 0.233E-02 0.217E-01
RMM: 11 -0.156707590856E+04 0.76591E-03 -0.93775E-04 2490 0.186E-02 0.175E-01
RMM: 12 -0.156707510449E+04 0.80408E-03 -0.38246E-04 2417 0.133E-02 0.815E-02
RMM: 13 -0.156707505302E+04 0.51464E-04 -0.12524E-04 2361 0.744E-03 0.621E-02
RMM: 14 -0.156707499192E+04 0.61105E-04 -0.49814E-05 1903 0.455E-03 0.377E-02
RMM: 15 -0.156707498201E+04 0.99042E-05 -0.21253E-05 1488 0.291E-03
584 T= 1443. E= -.14729103E+04 F= -.15670750E+04 E0= -.15670561E+04 EK= 0.53547E+02 SP= 0.41E+02 SK= 0.15E-04
Information: wavefunction orthogonal band 1210 0.8841
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156735863381E+04 -0.28364E+00 -0.14462E+00 2421 0.829E-01 0.624E-01
RMM: 2 -0.156740439734E+04 -0.45764E-01 -0.43325E-01 2957 0.317E-01 0.597E-01
RMM: 3 -0.156807496818E+04 -0.67057E+00 -0.87697E-02 2599 0.160E-01 0.575E+00
RMM: 4 -0.156747629195E+04 0.59868E+00 -0.40949E-02 2457 0.121E-01 0.145E+00
RMM: 5 -0.156747056053E+04 0.57314E-02 -0.17120E-02 2651 0.746E-02 0.199E+00
RMM: 6 -0.156742384166E+04 0.46719E-01 -0.11084E-02 2522 0.578E-02 0.768E-01
RMM: 7 -0.156740612009E+04 0.17722E-01 -0.49107E-03 2477 0.430E-02 0.451E-01
RMM: 8 -0.156741118087E+04 -0.50608E-02 -0.33425E-03 2556 0.320E-02 0.467E-01
RMM: 9 -0.156740768959E+04 0.34913E-02 -0.20025E-03 2530 0.249E-02 0.370E-01
RMM: 10 -0.156740471393E+04 0.29757E-02 -0.12139E-03 2519 0.206E-02 0.224E-01
RMM: 11 -0.156740460033E+04 0.11361E-03 -0.88604E-04 2520 0.187E-02 0.181E-01
RMM: 12 -0.156740415134E+04 0.44899E-03 -0.46672E-04 2460 0.145E-02 0.108E-01
RMM: 13 -0.156740399618E+04 0.15516E-03 -0.16319E-04 2349 0.875E-03 0.550E-02
RMM: 14 -0.156740397148E+04 0.24694E-04 -0.58910E-05 2031 0.489E-03 0.324E-02
RMM: 15 -0.156740396365E+04 0.78343E-05 -0.24056E-05 1550 0.297E-03
585 T= 1453. E= -.14729316E+04 F= -.15674040E+04 E0= -.15673921E+04 EK= 0.53886E+02 SP= 0.41E+02 SK= 0.11E-02
Information: wavefunction orthogonal band 1205 0.8974
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156747385864E+04 -0.69887E-01 -0.13399E+00 2420 0.803E-01 0.643E-01
RMM: 2 -0.156763347693E+04 -0.15962E+00 -0.40915E-01 2927 0.310E-01 0.225E+00
RMM: 3 -0.156759618537E+04 0.37292E-01 -0.63663E-02 2593 0.142E-01 0.196E+00
RMM: 4 -0.156761516262E+04 -0.18977E-01 -0.39698E-02 2621 0.106E-01 0.252E+00
RMM: 5 -0.156769817186E+04 -0.83009E-01 -0.22482E-02 2537 0.831E-02 0.294E+00
RMM: 6 -0.156755699094E+04 0.14118E+00 -0.14001E-02 2555 0.657E-02 0.117E+00
RMM: 7 -0.156751618499E+04 0.40806E-01 -0.51164E-03 2453 0.491E-02 0.318E-01
RMM: 8 -0.156752553674E+04 -0.93518E-02 -0.41451E-03 2559 0.347E-02 0.577E-01
RMM: 9 -0.156751910991E+04 0.64268E-02 -0.28436E-03 2572 0.283E-02 0.367E-01
RMM: 10 -0.156751595035E+04 0.31596E-02 -0.12575E-03 2490 0.218E-02 0.194E-01
RMM: 11 -0.156751614181E+04 -0.19145E-03 -0.85667E-04 2533 0.171E-02 0.188E-01
RMM: 12 -0.156751552323E+04 0.61858E-03 -0.44545E-04 2476 0.131E-02 0.115E-01
RMM: 13 -0.156751531088E+04 0.21234E-03 -0.16260E-04 2331 0.873E-03 0.652E-02
RMM: 14 -0.156751526858E+04 0.42300E-04 -0.57805E-05 2060 0.497E-03 0.305E-02
RMM: 15 -0.156751526319E+04 0.53952E-05 -0.24881E-05 1572 0.298E-03
586 T= 1457. E= -.14729493E+04 F= -.15675153E+04 E0= -.15675029E+04 EK= 0.54053E+02 SP= 0.41E+02 SK= 0.33E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156713070998E+04 0.38456E+00 -0.13581E+00 2422 0.815E-01 0.634E-01
RMM: 2 -0.156762455570E+04 -0.49385E+00 -0.43060E-01 2920 0.321E-01 0.401E+00
RMM: 3 -0.156720436282E+04 0.42019E+00 -0.76652E-02 2555 0.157E-01 0.134E+00
RMM: 4 -0.156806283170E+04 -0.85847E+00 -0.72018E-02 2594 0.131E-01 0.689E+00
RMM: 5 -0.156723296878E+04 0.82986E+00 -0.43534E-02 2533 0.121E-01 0.164E+00
RMM: 6 -0.156718640059E+04 0.46568E-01 -0.18207E-02 2511 0.846E-02 0.654E-01
RMM: 7 -0.156717585005E+04 0.10551E-01 -0.59481E-03 2527 0.449E-02 0.457E-01
RMM: 8 -0.156717992837E+04 -0.40783E-02 -0.50646E-03 2623 0.354E-02 0.520E-01
RMM: 9 -0.156718144497E+04 -0.15166E-02 -0.31754E-03 2581 0.280E-02 0.461E-01
RMM: 10 -0.156717238070E+04 0.90643E-02 -0.16427E-03 2514 0.241E-02 0.197E-01
RMM: 11 -0.156717260365E+04 -0.22295E-03 -0.10757E-03 2547 0.190E-02 0.182E-01
RMM: 12 -0.156717192888E+04 0.67477E-03 -0.48273E-04 2451 0.144E-02 0.100E-01
RMM: 13 -0.156717178782E+04 0.14106E-03 -0.17326E-04 2349 0.924E-03 0.522E-02
RMM: 14 -0.156717177906E+04 0.87548E-05 -0.64289E-05 2105 0.502E-03
587 T= 1451. E= -.14729602E+04 F= -.15671718E+04 E0= -.15671539E+04 EK= 0.53811E+02 SP= 0.40E+02 SK= 0.69E-02
Information: wavefunction orthogonal band 1206 0.8981
Information: wavefunction orthogonal band 1210 0.8765
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156628056968E+04 0.89122E+00 -0.14287E+00 2423 0.851E-01 0.621E-01
RMM: 2 -0.156670239502E+04 -0.42183E+00 -0.43064E-01 2906 0.327E-01 0.376E+00
RMM: 3 -0.156635681867E+04 0.34558E+00 -0.73666E-02 2550 0.155E-01 0.141E+00
RMM: 4 -0.156720754041E+04 -0.85072E+00 -0.68919E-02 2572 0.131E-01 0.699E+00
RMM: 5 -0.156634312674E+04 0.86441E+00 -0.38647E-02 2519 0.116E-01 0.120E+00
RMM: 6 -0.156633731651E+04 0.58102E-02 -0.13840E-02 2520 0.766E-02 0.690E-01
RMM: 7 -0.156633007364E+04 0.72429E-02 -0.53553E-03 2540 0.410E-02 0.495E-01
RMM: 8 -0.156632444236E+04 0.56313E-02 -0.32570E-03 2494 0.337E-02 0.420E-01
RMM: 9 -0.156633227805E+04 -0.78357E-02 -0.24038E-03 2555 0.275E-02 0.480E-01
RMM: 10 -0.156632471285E+04 0.75652E-02 -0.19482E-03 2618 0.221E-02 0.254E-01
RMM: 11 -0.156632399119E+04 0.72165E-03 -0.14030E-03 2634 0.201E-02 0.203E-01
RMM: 12 -0.156632248645E+04 0.15047E-02 -0.61179E-04 2488 0.152E-02 0.918E-02
RMM: 13 -0.156632233343E+04 0.15301E-03 -0.18824E-04 2356 0.935E-03 0.559E-02
RMM: 14 -0.156632232009E+04 0.13345E-04 -0.73499E-05 2144 0.510E-03 0.464E-02
RMM: 15 -0.156632229293E+04 0.27160E-04 -0.29094E-05 1632 0.331E-03 0.312E-02
RMM: 16 -0.156632228675E+04 0.61755E-05 -0.13714E-05 1377 0.230E-03
588 T= 1432. E= -.14729395E+04 F= -.15663223E+04 E0= -.15663004E+04 EK= 0.53136E+02 SP= 0.40E+02 SK= 0.13E-01
Information: wavefunction orthogonal band 1209 0.8707
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156523931765E+04 0.10830E+01 -0.14538E+00 2420 0.867E-01 0.632E-01
RMM: 2 -0.156534602181E+04 -0.10670E+00 -0.37775E-01 2905 0.323E-01 0.163E+00
RMM: 3 -0.156541328069E+04 -0.67259E-01 -0.61870E-02 2664 0.137E-01 0.235E+00
RMM: 4 -0.156585420547E+04 -0.44092E+00 -0.48438E-02 2531 0.118E-01 0.565E+00
RMM: 5 -0.156532898927E+04 0.52522E+00 -0.26809E-02 2513 0.986E-02 0.167E+00
RMM: 6 -0.156529194569E+04 0.37044E-01 -0.13154E-02 2500 0.739E-02 0.873E-01
RMM: 7 -0.156528030500E+04 0.11641E-01 -0.48397E-03 2476 0.439E-02 0.386E-01
RMM: 8 -0.156529986715E+04 -0.19562E-01 -0.51470E-03 2593 0.365E-02 0.641E-01
RMM: 9 -0.156528424785E+04 0.15619E-01 -0.39577E-03 2628 0.306E-02 0.356E-01
RMM: 10 -0.156527963583E+04 0.46120E-02 -0.17704E-03 2507 0.262E-02 0.203E-01
RMM: 11 -0.156527997265E+04 -0.33682E-03 -0.12344E-03 2528 0.211E-02 0.200E-01
RMM: 12 -0.156527909394E+04 0.87871E-03 -0.59555E-04 2481 0.154E-02 0.118E-01
RMM: 13 -0.156527874845E+04 0.34548E-03 -0.19042E-04 2371 0.939E-03 0.680E-02
RMM: 14 -0.156527871390E+04 0.34550E-04 -0.63550E-05 2162 0.532E-03 0.391E-02
RMM: 15 -0.156527870015E+04 0.13747E-04 -0.28836E-05 1604 0.326E-03 0.235E-02
RMM: 16 -0.156527869690E+04 0.32562E-05 -0.11849E-05 1367 0.222E-03
589 T= 1411. E= -.14729055E+04 F= -.15652787E+04 E0= -.15652561E+04 EK= 0.52337E+02 SP= 0.40E+02 SK= 0.25E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156450704550E+04 0.77165E+00 -0.14432E+00 2421 0.865E-01 0.599E-01
RMM: 2 -0.156464074222E+04 -0.13370E+00 -0.36875E-01 2906 0.321E-01 0.199E+00
RMM: 3 -0.156463747934E+04 0.32629E-02 -0.59684E-02 2643 0.136E-01 0.241E+00
RMM: 4 -0.156491964386E+04 -0.28216E+00 -0.47663E-02 2540 0.116E-01 0.468E+00
RMM: 5 -0.156479916632E+04 0.12048E+00 -0.37691E-02 2586 0.102E-01 0.233E+00
RMM: 6 -0.156455190042E+04 0.24727E+00 -0.14644E-02 2479 0.746E-02 0.633E-01
RMM: 7 -0.156454673145E+04 0.51690E-02 -0.61600E-03 2520 0.479E-02 0.411E-01
RMM: 8 -0.156455792671E+04 -0.11195E-01 -0.42821E-03 2547 0.357E-02 0.706E-01
RMM: 9 -0.156454863715E+04 0.92896E-02 -0.32971E-03 2571 0.309E-02 0.418E-01
RMM: 10 -0.156454620491E+04 0.24322E-02 -0.18514E-03 2530 0.253E-02 0.247E-01
RMM: 11 -0.156454573173E+04 0.47318E-03 -0.10447E-03 2492 0.205E-02 0.218E-01
RMM: 12 -0.156454494233E+04 0.78939E-03 -0.50958E-04 2449 0.154E-02 0.111E-01
RMM: 13 -0.156454482290E+04 0.11943E-03 -0.19068E-04 2369 0.931E-03 0.625E-02
RMM: 14 -0.156454478923E+04 0.33673E-04 -0.71058E-05 2215 0.545E-03 0.364E-02
RMM: 15 -0.156454477692E+04 0.12309E-04 -0.31535E-05 1645 0.326E-03 0.269E-02
RMM: 16 -0.156454476863E+04 0.82956E-05 -0.12250E-05 1367 0.224E-03
590 T= 1399. E= -.14728790E+04 F= -.15645448E+04 E0= -.15645222E+04 EK= 0.51914E+02 SP= 0.40E+02 SK= 0.45E-01
Information: wavefunction orthogonal band 1210 0.8942
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156444108350E+04 0.10369E+00 -0.14522E+00 2420 0.872E-01 0.642E-01
RMM: 2 -0.156448765046E+04 -0.46567E-01 -0.37020E-01 2918 0.320E-01 0.582E-01
RMM: 3 -0.156521232964E+04 -0.72468E+00 -0.93436E-02 2614 0.158E-01 0.570E+00
RMM: 4 -0.156465364008E+04 0.55869E+00 -0.47687E-02 2494 0.125E-01 0.302E+00
RMM: 5 -0.156461973343E+04 0.33907E-01 -0.29965E-02 2521 0.104E-01 0.212E+00
RMM: 6 -0.156452011768E+04 0.99616E-01 -0.13660E-02 2593 0.607E-02 0.124E+00
RMM: 7 -0.156448302303E+04 0.37095E-01 -0.96561E-03 2554 0.546E-02 0.447E-01
RMM: 8 -0.156449310800E+04 -0.10085E-01 -0.58765E-03 2552 0.408E-02 0.732E-01
RMM: 9 -0.156448292891E+04 0.10179E-01 -0.33526E-03 2518 0.331E-02 0.403E-01
RMM: 10 -0.156447966482E+04 0.32641E-02 -0.13061E-03 2456 0.240E-02 0.208E-01
RMM: 11 -0.156448011277E+04 -0.44795E-03 -0.11256E-03 2518 0.207E-02 0.213E-01
RMM: 12 -0.156447927776E+04 0.83500E-03 -0.59621E-04 2469 0.164E-02 0.114E-01
RMM: 13 -0.156447910568E+04 0.17209E-03 -0.22103E-04 2404 0.103E-02 0.669E-02
RMM: 14 -0.156447906140E+04 0.44275E-04 -0.77811E-05 2265 0.564E-03 0.392E-02
RMM: 15 -0.156447903452E+04 0.26884E-04 -0.33997E-05 1672 0.347E-03 0.247E-02
RMM: 16 -0.156447903258E+04 0.19403E-05 -0.13202E-05 1369 0.230E-03
591 T= 1407. E= -.14728875E+04 F= -.15644790E+04 E0= -.15644555E+04 EK= 0.52211E+02 SP= 0.39E+02 SK= 0.70E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156491252124E+04 -0.43349E+00 -0.14896E+00 2420 0.875E-01 0.684E-01
RMM: 2 -0.156503547472E+04 -0.12295E+00 -0.39109E-01 2902 0.325E-01 0.191E+00
RMM: 3 -0.156509660732E+04 -0.61133E-01 -0.62916E-02 2631 0.141E-01 0.305E+00
RMM: 4 -0.156561750883E+04 -0.52090E+00 -0.61929E-02 2583 0.126E-01 0.481E+00
RMM: 5 -0.156517651240E+04 0.44100E+00 -0.43410E-02 2559 0.113E-01 0.287E+00
RMM: 6 -0.156495641943E+04 0.22009E+00 -0.21518E-02 2521 0.884E-02 0.559E-01
RMM: 7 -0.156495857520E+04 -0.21558E-02 -0.98163E-03 2607 0.524E-02 0.485E-01
RMM: 8 -0.156498103514E+04 -0.22460E-01 -0.63109E-03 2562 0.384E-02 0.833E-01
RMM: 9 -0.156495334715E+04 0.27688E-01 -0.30255E-03 2500 0.320E-02 0.276E-01
RMM: 10 -0.156495354909E+04 -0.20195E-03 -0.15253E-03 2477 0.246E-02 0.242E-01
RMM: 11 -0.156495343428E+04 0.11481E-03 -0.96604E-04 2501 0.195E-02 0.191E-01
RMM: 12 -0.156495297941E+04 0.45487E-03 -0.63784E-04 2517 0.151E-02 0.137E-01
RMM: 13 -0.156495256014E+04 0.41928E-03 -0.21422E-04 2382 0.965E-03 0.705E-02
RMM: 14 -0.156495246072E+04 0.99411E-04 -0.80172E-05 2275 0.587E-03 0.344E-02
RMM: 15 -0.156495245520E+04 0.55243E-05 -0.31083E-05 1645 0.345E-03
592 T= 1432. E= -.14729209E+04 F= -.15649525E+04 E0= -.15649276E+04 EK= 0.53106E+02 SP= 0.39E+02 SK= 0.96E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156547097370E+04 -0.51851E+00 -0.15662E+00 2421 0.894E-01 0.692E-01
RMM: 2 -0.156582768532E+04 -0.35671E+00 -0.42103E-01 2880 0.336E-01 0.418E+00
RMM: 3 -0.156555575681E+04 0.27193E+00 -0.71073E-02 2575 0.153E-01 0.184E+00
RMM: 4 -0.156592594221E+04 -0.37019E+00 -0.71647E-02 2568 0.138E-01 0.414E+00
RMM: 5 -0.156576455468E+04 0.16139E+00 -0.40861E-02 2536 0.106E-01 0.232E+00
RMM: 6 -0.156552107089E+04 0.24348E+00 -0.14784E-02 2514 0.718E-02 0.631E-01
RMM: 7 -0.156551755665E+04 0.35142E-02 -0.78760E-03 2596 0.472E-02 0.388E-01
RMM: 8 -0.156553758448E+04 -0.20028E-01 -0.66419E-03 2616 0.393E-02 0.903E-01
RMM: 9 -0.156551452214E+04 0.23062E-01 -0.32440E-03 2515 0.329E-02 0.296E-01
RMM: 10 -0.156551395696E+04 0.56518E-03 -0.15627E-03 2475 0.248E-02 0.218E-01
RMM: 11 -0.156551436214E+04 -0.40518E-03 -0.12663E-03 2564 0.201E-02 0.202E-01
RMM: 12 -0.156551301875E+04 0.13434E-02 -0.57081E-04 2471 0.151E-02 0.115E-01
RMM: 13 -0.156551284553E+04 0.17322E-03 -0.18583E-04 2348 0.920E-03 0.648E-02
RMM: 14 -0.156551280569E+04 0.39844E-04 -0.67151E-05 2107 0.500E-03 0.367E-02
RMM: 15 -0.156551279024E+04 0.15445E-04 -0.28719E-05 1621 0.320E-03 0.231E-02
RMM: 16 -0.156551278911E+04 0.11353E-05 -0.12312E-05 1376 0.218E-03
593 T= 1460. E= -.14729413E+04 F= -.15655128E+04 E0= -.15654879E+04 EK= 0.54170E+02 SP= 0.38E+02 SK= 0.11E+00
Information: wavefunction orthogonal band 1207 0.8662
Information: wavefunction orthogonal band 1209 0.8924
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156577987389E+04 -0.26708E+00 -0.15712E+00 2421 0.896E-01 0.706E-01
RMM: 2 -0.156584192304E+04 -0.62049E-01 -0.40469E-01 2891 0.333E-01 0.102E+00
RMM: 3 -0.156633057523E+04 -0.48865E+00 -0.83734E-02 2588 0.159E-01 0.440E+00
RMM: 4 -0.156608572330E+04 0.24485E+00 -0.60951E-02 2537 0.127E-01 0.201E+00
RMM: 5 -0.156620208952E+04 -0.11637E+00 -0.34681E-02 2537 0.979E-02 0.533E+00
RMM: 6 -0.156583657447E+04 0.36552E+00 -0.25009E-02 2547 0.918E-02 0.946E-01
RMM: 7 -0.156582357050E+04 0.13004E-01 -0.88452E-03 2482 0.634E-02 0.483E-01
RMM: 8 -0.156583542448E+04 -0.11854E-01 -0.67775E-03 2619 0.402E-02 0.763E-01
RMM: 9 -0.156582586958E+04 0.95549E-02 -0.35957E-03 2534 0.320E-02 0.438E-01
RMM: 10 -0.156582212140E+04 0.37482E-02 -0.15622E-03 2463 0.250E-02 0.201E-01
RMM: 11 -0.156582323252E+04 -0.11111E-02 -0.14286E-03 2576 0.213E-02 0.247E-01
RMM: 12 -0.156582161523E+04 0.16173E-02 -0.80147E-04 2516 0.177E-02 0.108E-01
RMM: 13 -0.156582149833E+04 0.11690E-03 -0.28662E-04 2417 0.114E-02 0.725E-02
RMM: 14 -0.156582142673E+04 0.71600E-04 -0.11167E-04 2358 0.673E-03 0.522E-02
RMM: 15 -0.156582140916E+04 0.17573E-04 -0.40184E-05 1748 0.397E-03 0.305E-02
RMM: 16 -0.156582140240E+04 0.67596E-05 -0.19406E-05 1459 0.267E-03
594 T= 1484. E= -.14729508E+04 F= -.15658214E+04 E0= -.15657995E+04 EK= 0.55039E+02 SP= 0.38E+02 SK= 0.13E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156569701437E+04 0.12439E+00 -0.15572E+00 2420 0.892E-01 0.718E-01
RMM: 2 -0.156575567228E+04 -0.58658E-01 -0.40581E-01 2896 0.333E-01 0.104E+00
RMM: 3 -0.156643843794E+04 -0.68277E+00 -0.84573E-02 2571 0.159E-01 0.648E+00
RMM: 4 -0.156583188489E+04 0.60655E+00 -0.54045E-02 2499 0.136E-01 0.187E+00
RMM: 5 -0.156578778933E+04 0.44096E-01 -0.24401E-02 2480 0.962E-02 0.166E+00
RMM: 6 -0.156588874907E+04 -0.10096E+00 -0.16532E-02 2602 0.624E-02 0.215E+00
RMM: 7 -0.156574083090E+04 0.14792E+00 -0.80449E-03 2482 0.519E-02 0.366E-01
RMM: 8 -0.156576383857E+04 -0.23008E-01 -0.69854E-03 2594 0.427E-02 0.785E-01
RMM: 9 -0.156574204675E+04 0.21792E-01 -0.32884E-03 2527 0.308E-02 0.287E-01
RMM: 10 -0.156574082438E+04 0.12224E-02 -0.12748E-03 2456 0.224E-02 0.234E-01
RMM: 11 -0.156574066429E+04 0.16009E-03 -0.13062E-03 2599 0.202E-02 0.201E-01
RMM: 12 -0.156573967707E+04 0.98722E-03 -0.65797E-04 2490 0.165E-02 0.140E-01
RMM: 13 -0.156573943224E+04 0.24483E-03 -0.25040E-04 2414 0.109E-02 0.681E-02
RMM: 14 -0.156573939844E+04 0.33797E-04 -0.85469E-05 2295 0.619E-03 0.400E-02
RMM: 15 -0.156573939050E+04 0.79380E-05 -0.33898E-05 1651 0.351E-03
595 T= 1497. E= -.14729524E+04 F= -.15657394E+04 E0= -.15657234E+04 EK= 0.55546E+02 SP= 0.37E+02 SK= 0.13E+00
Information: wavefunction orthogonal band 1210 0.8898
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156521922331E+04 0.52018E+00 -0.15889E+00 2420 0.914E-01 0.710E-01
RMM: 2 -0.156527818591E+04 -0.58963E-01 -0.39940E-01 2880 0.336E-01 0.726E-01
RMM: 3 -0.156599696456E+04 -0.71878E+00 -0.95297E-02 2588 0.165E-01 0.533E+00
RMM: 4 -0.156550513433E+04 0.49183E+00 -0.62050E-02 2498 0.142E-01 0.386E+00
RMM: 5 -0.156568430593E+04 -0.17917E+00 -0.42560E-02 2549 0.115E-01 0.407E+00
RMM: 6 -0.156527794463E+04 0.40636E+00 -0.22901E-02 2518 0.887E-02 0.911E-01
RMM: 7 -0.156526373982E+04 0.14205E-01 -0.86883E-03 2518 0.586E-02 0.446E-01
RMM: 8 -0.156527762648E+04 -0.13887E-01 -0.58504E-03 2562 0.397E-02 0.797E-01
RMM: 9 -0.156526364342E+04 0.13983E-01 -0.29970E-03 2501 0.314E-02 0.332E-01
RMM: 10 -0.156526232296E+04 0.13205E-02 -0.13299E-03 2453 0.226E-02 0.221E-01
RMM: 11 -0.156526263271E+04 -0.30975E-03 -0.13471E-03 2581 0.210E-02 0.224E-01
RMM: 12 -0.156526153047E+04 0.11022E-02 -0.70334E-04 2495 0.171E-02 0.115E-01
RMM: 13 -0.156526131793E+04 0.21255E-03 -0.25991E-04 2407 0.108E-02 0.767E-02
RMM: 14 -0.156526124260E+04 0.75325E-04 -0.92354E-05 2309 0.634E-03 0.453E-02
RMM: 15 -0.156526123717E+04 0.54291E-05 -0.40731E-05 1735 0.383E-03
596 T= 1501. E= -.14729428E+04 F= -.15652612E+04 E0= -.15652521E+04 EK= 0.55675E+02 SP= 0.37E+02 SK= 0.13E+00
Information: wavefunction orthogonal band 1204 0.8993
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156450669105E+04 0.75455E+00 -0.16626E+00 2420 0.944E-01 0.731E-01
RMM: 2 -0.156458215206E+04 -0.75461E-01 -0.40824E-01 2878 0.344E-01 0.845E-01
RMM: 3 -0.156520605072E+04 -0.62390E+00 -0.10291E-01 2658 0.164E-01 0.479E+00
RMM: 4 -0.156482594036E+04 0.38011E+00 -0.67277E-02 2518 0.143E-01 0.430E+00
RMM: 5 -0.156509242919E+04 -0.26649E+00 -0.56745E-02 2574 0.125E-01 0.516E+00
RMM: 6 -0.156456671322E+04 0.52572E+00 -0.31748E-02 2543 0.104E-01 0.971E-01
RMM: 7 -0.156455401312E+04 0.12700E-01 -0.13303E-02 2564 0.674E-02 0.419E-01
RMM: 8 -0.156456114651E+04 -0.71334E-02 -0.55793E-03 2527 0.411E-02 0.623E-01
RMM: 9 -0.156455428297E+04 0.68635E-02 -0.27254E-03 2474 0.297E-02 0.383E-01
RMM: 10 -0.156455159244E+04 0.26905E-02 -0.16647E-03 2477 0.253E-02 0.282E-01
RMM: 11 -0.156455077136E+04 0.82108E-03 -0.14544E-03 2550 0.227E-02 0.238E-01
RMM: 12 -0.156454968127E+04 0.10901E-02 -0.79898E-04 2484 0.185E-02 0.109E-01
RMM: 13 -0.156454943307E+04 0.24820E-03 -0.28139E-04 2414 0.116E-02 0.746E-02
RMM: 14 -0.156454937948E+04 0.53586E-04 -0.10325E-04 2327 0.671E-03 0.455E-02
RMM: 15 -0.156454935059E+04 0.28897E-04 -0.56701E-05 1980 0.435E-03 0.278E-02
RMM: 16 -0.156454935033E+04 0.25332E-06 -0.27540E-05 1605 0.317E-03
597 T= 1498. E= -.14729230E+04 F= -.15645494E+04 E0= -.15645450E+04 EK= 0.55580E+02 SP= 0.36E+02 SK= 0.13E+00
Information: wavefunction orthogonal band 1209 0.8836
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156385820329E+04 0.69115E+00 -0.16493E+00 2420 0.943E-01 0.681E-01
RMM: 2 -0.156394856319E+04 -0.90360E-01 -0.40258E-01 2890 0.345E-01 0.125E+00
RMM: 3 -0.156420822154E+04 -0.25966E+00 -0.79421E-02 2631 0.154E-01 0.359E+00
RMM: 4 -0.156442695222E+04 -0.21873E+00 -0.62481E-02 2517 0.131E-01 0.442E+00
RMM: 5 -0.156403535111E+04 0.39160E+00 -0.33206E-02 2522 0.103E-01 0.309E+00
RMM: 6 -0.156391112642E+04 0.12422E+00 -0.19812E-02 2518 0.863E-02 0.792E-01
RMM: 7 -0.156390137339E+04 0.97530E-02 -0.71511E-03 2536 0.504E-02 0.387E-01
RMM: 8 -0.156392117399E+04 -0.19801E-01 -0.60210E-03 2600 0.375E-02 0.716E-01
RMM: 9 -0.156390179292E+04 0.19381E-01 -0.33920E-03 2544 0.313E-02 0.320E-01
RMM: 10 -0.156390057321E+04 0.12197E-02 -0.14358E-03 2461 0.246E-02 0.215E-01
RMM: 11 -0.156390146986E+04 -0.89664E-03 -0.13588E-03 2594 0.209E-02 0.228E-01
RMM: 12 -0.156390018024E+04 0.12896E-02 -0.64826E-04 2498 0.159E-02 0.117E-01
RMM: 13 -0.156389988263E+04 0.29761E-03 -0.22664E-04 2409 0.101E-02 0.763E-02
RMM: 14 -0.156389982856E+04 0.54071E-04 -0.80909E-05 2256 0.584E-03 0.455E-02
RMM: 15 -0.156389980851E+04 0.20043E-04 -0.39962E-05 1745 0.372E-03 0.314E-02
RMM: 16 -0.156389979503E+04 0.13481E-04 -0.17756E-05 1415 0.264E-03 0.212E-02
RMM: 17 -0.156389978818E+04 0.68557E-05 -0.83112E-06 1368 0.184E-03
598 T= 1497. E= -.14728995E+04 F= -.15638998E+04 E0= -.15638952E+04 EK= 0.55551E+02 SP= 0.35E+02 SK= 0.13E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156356649410E+04 0.33330E+00 -0.16742E+00 2420 0.943E-01 0.686E-01
RMM: 2 -0.156369783361E+04 -0.13134E+00 -0.42108E-01 2900 0.348E-01 0.183E+00
RMM: 3 -0.156377277758E+04 -0.74944E-01 -0.73231E-02 2635 0.150E-01 0.308E+00
RMM: 4 -0.156438969354E+04 -0.61692E+00 -0.68463E-02 2527 0.137E-01 0.608E+00
RMM: 5 -0.156372685180E+04 0.66284E+00 -0.46015E-02 2536 0.122E-01 0.216E+00
RMM: 6 -0.156361668381E+04 0.11017E+00 -0.17193E-02 2470 0.851E-02 0.652E-01
RMM: 7 -0.156361227602E+04 0.44078E-02 -0.59907E-03 2509 0.486E-02 0.444E-01
RMM: 8 -0.156361731963E+04 -0.50436E-02 -0.41053E-03 2561 0.350E-02 0.441E-01
RMM: 9 -0.156361879996E+04 -0.14803E-02 -0.32377E-03 2590 0.281E-02 0.459E-01
RMM: 10 -0.156361102753E+04 0.77724E-02 -0.15903E-03 2508 0.240E-02 0.243E-01
RMM: 11 -0.156361092544E+04 0.10209E-03 -0.11102E-03 2530 0.208E-02 0.185E-01
RMM: 12 -0.156361054147E+04 0.38396E-03 -0.55993E-04 2464 0.154E-02 0.117E-01
RMM: 13 -0.156361035361E+04 0.18786E-03 -0.20632E-04 2387 0.966E-03 0.717E-02
RMM: 14 -0.156361023516E+04 0.11845E-03 -0.71796E-05 2200 0.558E-03 0.457E-02
RMM: 15 -0.156361022793E+04 0.72314E-05 -0.33130E-05 1680 0.362E-03
599 T= 1506. E= -.14728924E+04 F= -.15636102E+04 E0= -.15636003E+04 EK= 0.55870E+02 SP= 0.35E+02 SK= 0.13E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156378982236E+04 -0.17959E+00 -0.17260E+00 2420 0.962E-01 0.720E-01
RMM: 2 -0.156401391528E+04 -0.22409E+00 -0.43729E-01 2907 0.350E-01 0.264E+00
RMM: 3 -0.156393307392E+04 0.80841E-01 -0.74563E-02 2621 0.153E-01 0.269E+00
RMM: 4 -0.156455994860E+04 -0.62687E+00 -0.72516E-02 2540 0.139E-01 0.570E+00
RMM: 5 -0.156406725267E+04 0.49270E+00 -0.61002E-02 2602 0.130E-01 0.255E+00
RMM: 6 -0.156384169203E+04 0.22556E+00 -0.22318E-02 2474 0.926E-02 0.636E-01
RMM: 7 -0.156383671128E+04 0.49808E-02 -0.78419E-03 2527 0.534E-02 0.454E-01
RMM: 8 -0.156384412967E+04 -0.74184E-02 -0.48682E-03 2556 0.375E-02 0.585E-01
RMM: 9 -0.156383936181E+04 0.47679E-02 -0.28833E-03 2521 0.287E-02 0.399E-01
RMM: 10 -0.156383621576E+04 0.31461E-02 -0.18510E-03 2526 0.258E-02 0.279E-01
RMM: 11 -0.156383512670E+04 0.10891E-02 -0.10642E-03 2490 0.209E-02 0.173E-01
RMM: 12 -0.156383466486E+04 0.46185E-03 -0.52063E-04 2444 0.154E-02 0.120E-01
RMM: 13 -0.156383453949E+04 0.12537E-03 -0.18253E-04 2367 0.949E-03 0.684E-02
RMM: 14 -0.156383447076E+04 0.68723E-04 -0.73692E-05 2239 0.555E-03 0.445E-02
RMM: 15 -0.156383445339E+04 0.17372E-04 -0.35335E-05 1695 0.368E-03 0.297E-02
RMM: 16 -0.156383444553E+04 0.78671E-05 -0.17789E-05 1413 0.265E-03
600 T= 1528. E= -.14729035E+04 F= -.15638344E+04 E0= -.15638170E+04 EK= 0.56686E+02 SP= 0.34E+02 SK= 0.12E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156443517494E+04 -0.60072E+00 -0.17371E+00 2420 0.954E-01 0.677E-01
RMM: 2 -0.156464152078E+04 -0.20635E+00 -0.45265E-01 2908 0.348E-01 0.253E+00
RMM: 3 -0.156457760988E+04 0.63911E-01 -0.70920E-02 2645 0.149E-01 0.274E+00
RMM: 4 -0.156471862543E+04 -0.14102E+00 -0.64964E-02 2607 0.128E-01 0.305E+00
RMM: 5 -0.156500324290E+04 -0.28462E+00 -0.55616E-02 2632 0.117E-01 0.405E+00
RMM: 6 -0.156449254479E+04 0.51070E+00 -0.24874E-02 2500 0.905E-02 0.851E-01
RMM: 7 -0.156448403651E+04 0.85083E-02 -0.95523E-03 2541 0.587E-02 0.415E-01
RMM: 8 -0.156449298007E+04 -0.89436E-02 -0.52504E-03 2542 0.387E-02 0.689E-01
RMM: 9 -0.156448714621E+04 0.58339E-02 -0.35092E-03 2537 0.320E-02 0.485E-01
RMM: 10 -0.156448271153E+04 0.44347E-02 -0.20333E-03 2505 0.284E-02 0.266E-01
RMM: 11 -0.156448239674E+04 0.31479E-03 -0.11528E-03 2478 0.219E-02 0.210E-01
RMM: 12 -0.156448190888E+04 0.48786E-03 -0.66583E-04 2464 0.168E-02 0.142E-01
RMM: 13 -0.156448166946E+04 0.23941E-03 -0.24965E-04 2396 0.109E-02 0.791E-02
RMM: 14 -0.156448159518E+04 0.74279E-04 -0.84038E-05 2285 0.636E-03 0.400E-02
RMM: 15 -0.156448157960E+04 0.15582E-04 -0.34662E-05 1676 0.360E-03 0.290E-02
RMM: 16 -0.156448157670E+04 0.29066E-05 -0.15347E-05 1396 0.253E-03
601 T= 1560. E= -.14729340E+04 F= -.15644816E+04 E0= -.15644573E+04 EK= 0.57889E+02 SP= 0.34E+02 SK= 0.11E+00
Information: wavefunction orthogonal band 1201 0.8963
Information: wavefunction orthogonal band 1203 0.8985
Information: wavefunction orthogonal band 1210 0.8975
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156517535875E+04 -0.69378E+00 -0.16476E+00 2420 0.928E-01 0.700E-01
RMM: 2 -0.156522398895E+04 -0.48630E-01 -0.40776E-01 2915 0.337E-01 0.896E-01
RMM: 3 -0.156602045812E+04 -0.79647E+00 -0.92712E-02 2573 0.166E-01 0.705E+00
RMM: 4 -0.156542202994E+04 0.59843E+00 -0.44943E-02 2456 0.130E-01 0.284E+00
RMM: 5 -0.156524344712E+04 0.17858E+00 -0.19558E-02 2514 0.892E-02 0.114E+00
RMM: 6 -0.156523385892E+04 0.95882E-02 -0.99159E-03 2549 0.579E-02 0.581E-01
RMM: 7 -0.156523163050E+04 0.22284E-02 -0.67331E-03 2575 0.395E-02 0.695E-01
RMM: 8 -0.156521932534E+04 0.12305E-01 -0.30034E-03 2481 0.335E-02 0.340E-01
RMM: 9 -0.156521909597E+04 0.22937E-03 -0.14789E-03 2461 0.251E-02 0.270E-01
RMM: 10 -0.156522175968E+04 -0.26637E-02 -0.19164E-03 2669 0.228E-02 0.274E-01
RMM: 11 -0.156522265052E+04 -0.89084E-03 -0.17401E-03 2708 0.193E-02 0.379E-01
RMM: 12 -0.156521851685E+04 0.41337E-02 -0.99643E-04 2591 0.180E-02 0.137E-01
RMM: 13 -0.156521808363E+04 0.43322E-03 -0.29467E-04 2433 0.107E-02 0.672E-02
RMM: 14 -0.156521800849E+04 0.75142E-04 -0.91700E-05 2284 0.609E-03 0.442E-02
RMM: 15 -0.156521799979E+04 0.86964E-05 -0.40727E-05 1736 0.369E-03
602 T= 1594. E= -.14729639E+04 F= -.15652180E+04 E0= -.15651895E+04 EK= 0.59136E+02 SP= 0.33E+02 SK= 0.81E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156569892342E+04 -0.48091E+00 -0.17938E+00 2420 0.961E-01 0.726E-01
RMM: 2 -0.156584552376E+04 -0.14660E+00 -0.43383E-01 2898 0.355E-01 0.204E+00
RMM: 3 -0.156587370559E+04 -0.28182E-01 -0.77419E-02 2623 0.155E-01 0.240E+00
RMM: 4 -0.156626099071E+04 -0.38729E+00 -0.51378E-02 2499 0.126E-01 0.597E+00
RMM: 5 -0.156580037579E+04 0.46061E+00 -0.27343E-02 2503 0.100E-01 0.152E+00
RMM: 6 -0.156576646377E+04 0.33912E-01 -0.13311E-02 2497 0.743E-02 0.786E-01
RMM: 7 -0.156575162945E+04 0.14834E-01 -0.69720E-03 2499 0.468E-02 0.593E-01
RMM: 8 -0.156574495326E+04 0.66762E-02 -0.41687E-03 2521 0.385E-02 0.430E-01
RMM: 9 -0.156574804226E+04 -0.30890E-02 -0.25392E-03 2519 0.303E-02 0.422E-01
RMM: 10 -0.156574867173E+04 -0.62947E-03 -0.22730E-03 2608 0.243E-02 0.428E-01
RMM: 11 -0.156574379871E+04 0.48730E-02 -0.15262E-03 2580 0.223E-02 0.219E-01
RMM: 12 -0.156574288605E+04 0.91266E-03 -0.68839E-04 2470 0.166E-02 0.115E-01
RMM: 13 -0.156574267327E+04 0.21278E-03 -0.24839E-04 2411 0.105E-02 0.776E-02
RMM: 14 -0.156574260725E+04 0.66023E-04 -0.91078E-05 2312 0.625E-03 0.533E-02
RMM: 15 -0.156574258000E+04 0.27248E-04 -0.37592E-05 1692 0.374E-03 0.310E-02
RMM: 16 -0.156574257526E+04 0.47405E-05 -0.15577E-05 1382 0.246E-03
603 T= 1621. E= -.14729652E+04 F= -.15657426E+04 E0= -.15657128E+04 EK= 0.60118E+02 SP= 0.33E+02 SK= 0.51E-01
Information: wavefunction orthogonal band 1206 0.8994
Information: wavefunction orthogonal band 1209 0.8685
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156603596233E+04 -0.29338E+00 -0.18428E+00 2420 0.987E-01 0.731E-01
RMM: 2 -0.156608090345E+04 -0.44941E-01 -0.42070E-01 2883 0.351E-01 0.751E-01
RMM: 3 -0.156715807772E+04 -0.10772E+01 -0.10930E-01 2562 0.180E-01 0.796E+00
RMM: 4 -0.156616385547E+04 0.99422E+00 -0.54356E-02 2457 0.142E-01 0.237E+00
RMM: 5 -0.156625898185E+04 -0.95126E-01 -0.31526E-02 2535 0.107E-01 0.270E+00
RMM: 6 -0.156613318109E+04 0.12580E+00 -0.17808E-02 2582 0.701E-02 0.128E+00
RMM: 7 -0.156608065935E+04 0.52522E-01 -0.81574E-03 2478 0.550E-02 0.489E-01
RMM: 8 -0.156608088720E+04 -0.22785E-03 -0.39064E-03 2493 0.380E-02 0.420E-01
RMM: 9 -0.156608846297E+04 -0.75758E-02 -0.34561E-03 2576 0.329E-02 0.517E-01
RMM: 10 -0.156608287412E+04 0.55889E-02 -0.29458E-03 2625 0.268E-02 0.352E-01
RMM: 11 -0.156608076389E+04 0.21102E-02 -0.21166E-03 2630 0.253E-02 0.289E-01
RMM: 12 -0.156607831203E+04 0.24519E-02 -0.99239E-04 2481 0.200E-02 0.157E-01
RMM: 13 -0.156607798181E+04 0.33022E-03 -0.33063E-04 2417 0.125E-02 0.855E-02
RMM: 14 -0.156607789978E+04 0.82024E-04 -0.11083E-04 2340 0.660E-03 0.526E-02
RMM: 15 -0.156607787381E+04 0.25974E-04 -0.45522E-05 1867 0.410E-03 0.303E-02
RMM: 16 -0.156607786576E+04 0.80473E-05 -0.20637E-05 1496 0.280E-03
604 T= 1639. E= -.14729675E+04 F= -.15660779E+04 E0= -.15660471E+04 EK= 0.60796E+02 SP= 0.32E+02 SK= 0.24E-01
Information: wavefunction orthogonal band 1204 0.8873
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156614846447E+04 -0.70591E-01 -0.16564E+00 2420 0.943E-01 0.727E-01
RMM: 2 -0.156623641101E+04 -0.87947E-01 -0.39311E-01 2887 0.337E-01 0.149E+00
RMM: 3 -0.156646663450E+04 -0.23022E+00 -0.73571E-02 2597 0.151E-01 0.354E+00
RMM: 4 -0.156663258771E+04 -0.16595E+00 -0.54907E-02 2494 0.131E-01 0.563E+00
RMM: 5 -0.156631665178E+04 0.31594E+00 -0.32071E-02 2517 0.106E-01 0.185E+00
RMM: 6 -0.156622165785E+04 0.94994E-01 -0.16871E-02 2494 0.773E-02 0.926E-01
RMM: 7 -0.156619119742E+04 0.30460E-01 -0.59981E-03 2458 0.492E-02 0.473E-01
RMM: 8 -0.156619104310E+04 0.15433E-03 -0.43355E-03 2590 0.358E-02 0.411E-01
RMM: 9 -0.156619241875E+04 -0.13757E-02 -0.23111E-03 2500 0.291E-02 0.396E-01
RMM: 10 -0.156619339373E+04 -0.97498E-03 -0.17626E-03 2565 0.222E-02 0.466E-01
RMM: 11 -0.156618999159E+04 0.34021E-02 -0.14876E-03 2610 0.220E-02 0.246E-01
RMM: 12 -0.156618921984E+04 0.77175E-03 -0.81818E-04 2531 0.170E-02 0.121E-01
RMM: 13 -0.156618898097E+04 0.23887E-03 -0.30910E-04 2431 0.113E-02 0.960E-02
RMM: 14 -0.156618879256E+04 0.18841E-03 -0.11332E-04 2307 0.691E-03 0.614E-02
RMM: 15 -0.156618874029E+04 0.52264E-04 -0.38756E-05 1755 0.408E-03 0.293E-02
RMM: 16 -0.156618873379E+04 0.65015E-05 -0.16534E-05 1396 0.261E-03
605 T= 1647. E= -.14729947E+04 F= -.15661887E+04 E0= -.15661552E+04 EK= 0.61089E+02 SP= 0.32E+02 SK= 0.56E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156566530403E+04 0.52344E+00 -0.16732E+00 2421 0.953E-01 0.774E-01
RMM: 2 -0.156588457724E+04 -0.21927E+00 -0.37707E-01 2851 0.339E-01 0.246E+00
RMM: 3 -0.156584634933E+04 0.38228E-01 -0.75178E-02 2621 0.151E-01 0.294E+00
RMM: 4 -0.156615809679E+04 -0.31175E+00 -0.76531E-02 2564 0.140E-01 0.506E+00
RMM: 5 -0.156636436067E+04 -0.20626E+00 -0.80032E-02 2685 0.136E-01 0.430E+00
RMM: 6 -0.156572481563E+04 0.63955E+00 -0.40629E-02 2563 0.112E-01 0.103E+00
RMM: 7 -0.156570612529E+04 0.18690E-01 -0.16657E-02 2575 0.695E-02 0.453E-01
RMM: 8 -0.156572909114E+04 -0.22966E-01 -0.84732E-03 2550 0.474E-02 0.997E-01
RMM: 9 -0.156570727117E+04 0.21820E-01 -0.48964E-03 2531 0.381E-02 0.475E-01
RMM: 10 -0.156570353092E+04 0.37403E-02 -0.19718E-03 2451 0.284E-02 0.229E-01
RMM: 11 -0.156570419696E+04 -0.66604E-03 -0.14203E-03 2515 0.230E-02 0.278E-01
RMM: 12 -0.156570316984E+04 0.10271E-02 -0.77899E-04 2482 0.181E-02 0.124E-01
RMM: 13 -0.156570299186E+04 0.17798E-03 -0.30447E-04 2410 0.118E-02 0.856E-02
RMM: 14 -0.156570294073E+04 0.51128E-04 -0.12081E-04 2335 0.726E-03 0.612E-02
RMM: 15 -0.156570290384E+04 0.36894E-04 -0.59894E-05 1989 0.469E-03 0.350E-02
RMM: 16 -0.156570290045E+04 0.33908E-05 -0.25874E-05 1594 0.310E-03
606 T= 1635. E= -.14729996E+04 F= -.15657029E+04 E0= -.15656662E+04 EK= 0.60660E+02 SP= 0.32E+02 SK= 0.90E-05
Information: wavefunction orthogonal band 1210 0.8909
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156441340995E+04 0.12895E+01 -0.17662E+00 2420 0.973E-01 0.768E-01
RMM: 2 -0.156456495353E+04 -0.15154E+00 -0.38421E-01 2839 0.350E-01 0.218E+00
RMM: 3 -0.156460662326E+04 -0.41670E-01 -0.77465E-02 2687 0.151E-01 0.306E+00
RMM: 4 -0.156500711129E+04 -0.40049E+00 -0.73671E-02 2545 0.141E-01 0.525E+00
RMM: 5 -0.156484809568E+04 0.15902E+00 -0.56277E-02 2589 0.125E-01 0.319E+00
RMM: 6 -0.156446488201E+04 0.38321E+00 -0.27623E-02 2513 0.948E-02 0.850E-01
RMM: 7 -0.156445496817E+04 0.99138E-02 -0.99393E-03 2517 0.591E-02 0.466E-01
RMM: 8 -0.156445755749E+04 -0.25893E-02 -0.44071E-03 2481 0.397E-02 0.522E-01
RMM: 9 -0.156446427206E+04 -0.67146E-02 -0.41826E-03 2600 0.331E-02 0.663E-01
RMM: 10 -0.156445371476E+04 0.10557E-01 -0.23503E-03 2537 0.270E-02 0.302E-01
RMM: 11 -0.156445354091E+04 0.17386E-03 -0.16007E-03 2555 0.241E-02 0.253E-01
RMM: 12 -0.156445265108E+04 0.88982E-03 -0.82086E-04 2486 0.179E-02 0.146E-01
RMM: 13 -0.156445219724E+04 0.45384E-03 -0.30856E-04 2415 0.118E-02 0.830E-02
RMM: 14 -0.156445215177E+04 0.45476E-04 -0.11154E-04 2323 0.717E-03 0.666E-02
RMM: 15 -0.156445210729E+04 0.44474E-04 -0.46691E-05 1894 0.450E-03 0.365E-02
RMM: 16 -0.156445210059E+04 0.67019E-05 -0.25456E-05 1569 0.304E-03
607 T= 1600. E= -.14729743E+04 F= -.15644521E+04 E0= -.15644142E+04 EK= 0.59363E+02 SP= 0.32E+02 SK= 0.46E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156264168569E+04 0.18104E+01 -0.18417E+00 2420 0.985E-01 0.734E-01
RMM: 2 -0.156277203224E+04 -0.13035E+00 -0.43526E-01 2870 0.362E-01 0.177E+00
RMM: 3 -0.156289289454E+04 -0.12086E+00 -0.79270E-02 2652 0.155E-01 0.308E+00
RMM: 4 -0.156301759565E+04 -0.12470E+00 -0.60823E-02 2522 0.132E-01 0.456E+00
RMM: 5 -0.156310427245E+04 -0.86677E-01 -0.46774E-02 2575 0.116E-01 0.376E+00
RMM: 6 -0.156270100426E+04 0.40327E+00 -0.23069E-02 2516 0.884E-02 0.806E-01
RMM: 7 -0.156268949523E+04 0.11509E-01 -0.82878E-03 2510 0.566E-02 0.522E-01
RMM: 8 -0.156268907731E+04 0.41792E-03 -0.40863E-03 2504 0.375E-02 0.481E-01
RMM: 9 -0.156269381285E+04 -0.47355E-02 -0.30740E-03 2548 0.311E-02 0.585E-01
RMM: 10 -0.156268960243E+04 0.42104E-02 -0.22504E-03 2569 0.253E-02 0.357E-01
RMM: 11 -0.156268771675E+04 0.18857E-02 -0.16749E-03 2582 0.237E-02 0.243E-01
RMM: 12 -0.156268679060E+04 0.92615E-03 -0.84131E-04 2496 0.179E-02 0.179E-01
RMM: 13 -0.156268631705E+04 0.47355E-03 -0.29273E-04 2420 0.117E-02 0.108E-01
RMM: 14 -0.156268619663E+04 0.12042E-03 -0.11298E-04 2327 0.714E-03 0.519E-02
RMM: 15 -0.156268617552E+04 0.21115E-04 -0.42712E-05 1815 0.420E-03 0.314E-02
RMM: 16 -0.156268616948E+04 0.60396E-05 -0.17609E-05 1439 0.262E-03
608 T= 1549. E= -.14729328E+04 F= -.15626862E+04 E0= -.15626499E+04 EK= 0.57473E+02 SP= 0.32E+02 SK= 0.12E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156087806381E+04 0.18081E+01 -0.18736E+00 2420 0.988E-01 0.726E-01
RMM: 2 -0.156150206677E+04 -0.62400E+00 -0.49092E-01 2874 0.371E-01 0.448E+00
RMM: 3 -0.156096013504E+04 0.54193E+00 -0.89649E-02 2548 0.171E-01 0.155E+00
RMM: 4 -0.156174552761E+04 -0.78539E+00 -0.82503E-02 2609 0.141E-01 0.621E+00
RMM: 5 -0.156110403669E+04 0.64149E+00 -0.50729E-02 2546 0.123E-01 0.314E+00
RMM: 6 -0.156093109871E+04 0.17294E+00 -0.24585E-02 2507 0.987E-02 0.747E-01
RMM: 7 -0.156093025747E+04 0.84124E-03 -0.10202E-02 2580 0.563E-02 0.491E-01
RMM: 8 -0.156097161251E+04 -0.41355E-01 -0.11133E-02 2681 0.462E-02 0.845E-01
RMM: 9 -0.156092735647E+04 0.44256E-01 -0.60452E-03 2587 0.394E-02 0.332E-01
RMM: 10 -0.156092640197E+04 0.95451E-03 -0.22018E-03 2466 0.298E-02 0.280E-01
RMM: 11 -0.156092550151E+04 0.90046E-03 -0.11953E-03 2444 0.229E-02 0.207E-01
RMM: 12 -0.156092525721E+04 0.24430E-03 -0.57291E-04 2442 0.160E-02 0.113E-01
RMM: 13 -0.156092502322E+04 0.23399E-03 -0.20174E-04 2347 0.942E-03 0.788E-02
RMM: 14 -0.156092495770E+04 0.65512E-04 -0.10196E-04 2374 0.595E-03 0.456E-02
RMM: 15 -0.156092492974E+04 0.27964E-04 -0.39672E-05 1766 0.391E-03 0.360E-02
RMM: 16 -0.156092490980E+04 0.19937E-04 -0.21467E-05 1498 0.284E-03 0.250E-02
RMM: 17 -0.156092490793E+04 0.18720E-05 -0.92225E-06 1368 0.192E-03
609 T= 1498. E= -.14728760E+04 F= -.15609249E+04 E0= -.15608919E+04 EK= 0.55562E+02 SP= 0.32E+02 SK= 0.15E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155979793322E+04 0.11270E+01 -0.18776E+00 2420 0.982E-01 0.713E-01
RMM: 2 -0.156001466169E+04 -0.21673E+00 -0.47042E-01 2896 0.363E-01 0.273E+00
RMM: 3 -0.155994755548E+04 0.67106E-01 -0.77226E-02 2589 0.157E-01 0.239E+00
RMM: 4 -0.156053815097E+04 -0.59060E+00 -0.67621E-02 2522 0.138E-01 0.640E+00
RMM: 5 -0.155998066596E+04 0.55749E+00 -0.40497E-02 2530 0.116E-01 0.164E+00
RMM: 6 -0.155986876734E+04 0.11190E+00 -0.15894E-02 2508 0.780E-02 0.807E-01
RMM: 7 -0.155984940008E+04 0.19367E-01 -0.79319E-03 2497 0.525E-02 0.611E-01
RMM: 8 -0.155986252348E+04 -0.13123E-01 -0.60118E-03 2562 0.427E-02 0.772E-01
RMM: 9 -0.155985098054E+04 0.11543E-01 -0.39878E-03 2567 0.332E-02 0.562E-01
RMM: 10 -0.155984581456E+04 0.51660E-02 -0.23658E-03 2527 0.300E-02 0.265E-01
RMM: 11 -0.155984636176E+04 -0.54720E-03 -0.16970E-03 2551 0.240E-02 0.229E-01
RMM: 12 -0.155984497177E+04 0.13900E-02 -0.80684E-04 2473 0.178E-02 0.148E-01
RMM: 13 -0.155984465042E+04 0.32135E-03 -0.24202E-04 2406 0.108E-02 0.821E-02
RMM: 14 -0.155984458676E+04 0.63656E-04 -0.90756E-05 2301 0.613E-03 0.499E-02
RMM: 15 -0.155984456634E+04 0.20416E-04 -0.43513E-05 1773 0.393E-03 0.384E-02
RMM: 16 -0.155984455527E+04 0.11072E-04 -0.17224E-05 1410 0.264E-03 0.261E-02
RMM: 17 -0.155984454851E+04 0.67570E-05 -0.82752E-06 1361 0.180E-03
610 T= 1464. E= -.14728386E+04 F= -.15598445E+04 E0= -.15598148E+04 EK= 0.54320E+02 SP= 0.33E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 1205 0.8998
Information: wavefunction orthogonal band 1206 0.8932
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155986682771E+04 -0.22272E-01 -0.16918E+00 2420 0.938E-01 0.677E-01
RMM: 2 -0.155998444005E+04 -0.11761E+00 -0.40290E-01 2889 0.341E-01 0.164E+00
RMM: 3 -0.156007442261E+04 -0.89983E-01 -0.68386E-02 2682 0.143E-01 0.340E+00
RMM: 4 -0.156017359983E+04 -0.99177E-01 -0.60881E-02 2620 0.121E-01 0.221E+00
RMM: 5 -0.156033022045E+04 -0.15662E+00 -0.39714E-02 2550 0.105E-01 0.403E+00
RMM: 6 -0.155992416129E+04 0.40606E+00 -0.20439E-02 2517 0.806E-02 0.828E-01
RMM: 7 -0.155991290338E+04 0.11258E-01 -0.11489E-02 2612 0.571E-02 0.557E-01
RMM: 8 -0.155992421635E+04 -0.11313E-01 -0.64009E-03 2569 0.409E-02 0.863E-01
RMM: 9 -0.155991076713E+04 0.13449E-01 -0.40079E-03 2530 0.370E-02 0.449E-01
RMM: 10 -0.155990774097E+04 0.30262E-02 -0.20434E-03 2494 0.288E-02 0.236E-01
RMM: 11 -0.155990870661E+04 -0.96564E-03 -0.15448E-03 2547 0.228E-02 0.241E-01
RMM: 12 -0.155990706976E+04 0.16368E-02 -0.78798E-04 2499 0.171E-02 0.145E-01
RMM: 13 -0.155990676735E+04 0.30242E-03 -0.27545E-04 2415 0.115E-02 0.849E-02
RMM: 14 -0.155990666241E+04 0.10494E-03 -0.94023E-05 2295 0.633E-03 0.449E-02
RMM: 15 -0.155990663234E+04 0.30062E-04 -0.43427E-05 1798 0.405E-03 0.334E-02
RMM: 16 -0.155990662311E+04 0.92344E-05 -0.19852E-05 1467 0.281E-03
611 T= 1461. E= -.14728532E+04 F= -.15599066E+04 E0= -.15598789E+04 EK= 0.54203E+02 SP= 0.33E+02 SK= 0.83E-02
Information: wavefunction orthogonal band 1208 0.8922
Information: wavefunction orthogonal band 1209 0.8740
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156084108035E+04 -0.93445E+00 -0.14571E+00 2420 0.877E-01 0.680E-01
RMM: 2 -0.156095435383E+04 -0.11327E+00 -0.33693E-01 2872 0.319E-01 0.165E+00
RMM: 3 -0.156102558326E+04 -0.71229E-01 -0.63059E-02 2657 0.137E-01 0.273E+00
RMM: 4 -0.156128985901E+04 -0.26428E+00 -0.55090E-02 2530 0.125E-01 0.511E+00
RMM: 5 -0.156118915670E+04 0.10070E+00 -0.41989E-02 2574 0.110E-01 0.322E+00
RMM: 6 -0.156088615996E+04 0.30300E+00 -0.19421E-02 2500 0.843E-02 0.737E-01
RMM: 7 -0.156087822360E+04 0.79364E-02 -0.72054E-03 2503 0.536E-02 0.442E-01
RMM: 8 -0.156087934347E+04 -0.11199E-02 -0.36417E-03 2491 0.353E-02 0.474E-01
RMM: 9 -0.156088234512E+04 -0.30016E-02 -0.27163E-03 2544 0.291E-02 0.536E-01
RMM: 10 -0.156087828515E+04 0.40600E-02 -0.18398E-03 2559 0.231E-02 0.269E-01
RMM: 11 -0.156087693158E+04 0.13536E-02 -0.12042E-03 2532 0.209E-02 0.202E-01
RMM: 12 -0.156087617990E+04 0.75168E-03 -0.62344E-04 2479 0.157E-02 0.137E-01
RMM: 13 -0.156087577360E+04 0.40630E-03 -0.21477E-04 2391 0.101E-02 0.604E-02
RMM: 14 -0.156087574949E+04 0.24104E-04 -0.74760E-05 2264 0.563E-03 0.468E-02
RMM: 15 -0.156087572657E+04 0.22922E-04 -0.30237E-05 1646 0.341E-03 0.251E-02
RMM: 16 -0.156087572376E+04 0.28059E-05 -0.12767E-05 1374 0.226E-03
612 T= 1482. E= -.14729176E+04 F= -.15608757E+04 E0= -.15608487E+04 EK= 0.54977E+02 SP= 0.33E+02 SK= 0.57E-02
Information: wavefunction orthogonal band 1210 0.8953
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156188233634E+04 -0.10066E+01 -0.15601E+00 2421 0.926E-01 0.727E-01
RMM: 2 -0.156194371107E+04 -0.61375E-01 -0.31462E-01 2828 0.331E-01 0.112E+00
RMM: 3 -0.156236232867E+04 -0.41862E+00 -0.77164E-02 2629 0.150E-01 0.422E+00
RMM: 4 -0.156204040618E+04 0.32192E+00 -0.41163E-02 2456 0.120E-01 0.239E+00
RMM: 5 -0.156207732782E+04 -0.36922E-01 -0.20212E-02 2520 0.814E-02 0.334E+00
RMM: 6 -0.156192476978E+04 0.15256E+00 -0.12072E-02 2504 0.667E-02 0.783E-01
RMM: 7 -0.156191627622E+04 0.84936E-02 -0.50032E-03 2464 0.473E-02 0.433E-01
RMM: 8 -0.156193108059E+04 -0.14804E-01 -0.41928E-03 2579 0.335E-02 0.581E-01
RMM: 9 -0.156191900396E+04 0.12077E-01 -0.32432E-03 2616 0.272E-02 0.346E-01
RMM: 10 -0.156191596824E+04 0.30357E-02 -0.15709E-03 2522 0.235E-02 0.280E-01
RMM: 11 -0.156191539518E+04 0.57306E-03 -0.11717E-03 2517 0.216E-02 0.198E-01
RMM: 12 -0.156191501643E+04 0.37876E-03 -0.55362E-04 2450 0.158E-02 0.146E-01
RMM: 13 -0.156191466031E+04 0.35611E-03 -0.20114E-04 2375 0.946E-03 0.730E-02
RMM: 14 -0.156191457498E+04 0.85330E-04 -0.74087E-05 2216 0.558E-03 0.413E-02
RMM: 15 -0.156191456076E+04 0.14226E-04 -0.34862E-05 1708 0.355E-03 0.325E-02
RMM: 16 -0.156191455257E+04 0.81894E-05 -0.17666E-05 1396 0.265E-03
613 T= 1506. E= -.14729488E+04 F= -.15619146E+04 E0= -.15618869E+04 EK= 0.55869E+02 SP= 0.33E+02 SK= 0.52E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156251384504E+04 -0.59928E+00 -0.17139E+00 2420 0.972E-01 0.774E-01
RMM: 2 -0.156262765707E+04 -0.11381E+00 -0.32082E-01 2785 0.349E-01 0.200E+00
RMM: 3 -0.156278896725E+04 -0.16131E+00 -0.75980E-02 2655 0.151E-01 0.329E+00
RMM: 4 -0.156331429878E+04 -0.52533E+00 -0.71698E-02 2564 0.131E-01 0.459E+00
RMM: 5 -0.156267166080E+04 0.64264E+00 -0.31081E-02 2505 0.103E-01 0.267E+00
RMM: 6 -0.156255595745E+04 0.11570E+00 -0.22071E-02 2566 0.829E-02 0.621E-01
RMM: 7 -0.156255337590E+04 0.25815E-02 -0.77941E-03 2520 0.516E-02 0.635E-01
RMM: 8 -0.156256444687E+04 -0.11071E-01 -0.67906E-03 2592 0.412E-02 0.920E-01
RMM: 9 -0.156254780577E+04 0.16641E-01 -0.30858E-03 2486 0.338E-02 0.337E-01
RMM: 10 -0.156254723067E+04 0.57510E-03 -0.18370E-03 2496 0.267E-02 0.225E-01
RMM: 11 -0.156254797388E+04 -0.74321E-03 -0.14299E-03 2547 0.222E-02 0.244E-01
RMM: 12 -0.156254665798E+04 0.13159E-02 -0.78862E-04 2514 0.169E-02 0.141E-01
RMM: 13 -0.156254632220E+04 0.33578E-03 -0.26918E-04 2412 0.112E-02 0.712E-02
RMM: 14 -0.156254630401E+04 0.18189E-04 -0.92168E-05 2308 0.633E-03 0.606E-02
RMM: 15 -0.156254625150E+04 0.52513E-04 -0.44610E-05 1807 0.398E-03 0.376E-02
RMM: 16 -0.156254623907E+04 0.12429E-04 -0.18828E-05 1437 0.277E-03 0.211E-02
RMM: 17 -0.156254623655E+04 0.25169E-05 -0.91813E-06 1367 0.192E-03
614 T= 1520. E= -.14729413E+04 F= -.15625462E+04 E0= -.15625158E+04 EK= 0.56385E+02 SP= 0.33E+02 SK= 0.63E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156286882953E+04 -0.32259E+00 -0.17001E+00 2421 0.960E-01 0.734E-01
RMM: 2 -0.156308957511E+04 -0.22075E+00 -0.36160E-01 2820 0.351E-01 0.257E+00
RMM: 3 -0.156301396405E+04 0.75611E-01 -0.71653E-02 2641 0.149E-01 0.226E+00
RMM: 4 -0.156333042972E+04 -0.31647E+00 -0.60719E-02 2541 0.131E-01 0.401E+00
RMM: 5 -0.156320281130E+04 0.12762E+00 -0.38609E-02 2550 0.105E-01 0.439E+00
RMM: 6 -0.156291080630E+04 0.29201E+00 -0.22028E-02 2515 0.920E-02 0.618E-01
RMM: 7 -0.156291037615E+04 0.43015E-03 -0.85508E-03 2550 0.557E-02 0.485E-01
RMM: 8 -0.156294645982E+04 -0.36084E-01 -0.85091E-03 2646 0.414E-02 0.865E-01
RMM: 9 -0.156290655324E+04 0.39907E-01 -0.41499E-03 2549 0.345E-02 0.267E-01
RMM: 10 -0.156290727517E+04 -0.72193E-03 -0.20157E-03 2501 0.272E-02 0.268E-01
RMM: 11 -0.156290587279E+04 0.14024E-02 -0.10236E-03 2474 0.202E-02 0.189E-01
RMM: 12 -0.156290547371E+04 0.39908E-03 -0.52606E-04 2445 0.150E-02 0.113E-01
RMM: 13 -0.156290538372E+04 0.89997E-04 -0.18958E-04 2375 0.925E-03 0.806E-02
RMM: 14 -0.156290530953E+04 0.74187E-04 -0.10511E-04 2347 0.579E-03 0.549E-02
RMM: 15 -0.156290527277E+04 0.36756E-04 -0.37672E-05 1744 0.367E-03 0.341E-02
RMM: 16 -0.156290525622E+04 0.16552E-04 -0.16825E-05 1406 0.259E-03 0.218E-02
RMM: 17 -0.156290525226E+04 0.39578E-05 -0.81719E-06 1367 0.180E-03
615 T= 1526. E= -.14729162E+04 F= -.15629053E+04 E0= -.15628705E+04 EK= 0.56627E+02 SP= 0.33E+02 SK= 0.85E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156330187845E+04 -0.39662E+00 -0.15971E+00 2420 0.934E-01 0.708E-01
RMM: 2 -0.156375503792E+04 -0.45316E+00 -0.38738E-01 2857 0.342E-01 0.401E+00
RMM: 3 -0.156338466770E+04 0.37037E+00 -0.73728E-02 2568 0.155E-01 0.164E+00
RMM: 4 -0.156424156909E+04 -0.85690E+00 -0.74476E-02 2569 0.139E-01 0.671E+00
RMM: 5 -0.156345894994E+04 0.78262E+00 -0.45269E-02 2538 0.120E-01 0.238E+00
RMM: 6 -0.156334482075E+04 0.11413E+00 -0.17528E-02 2488 0.866E-02 0.628E-01
RMM: 7 -0.156335901115E+04 -0.14190E-01 -0.92576E-03 2608 0.507E-02 0.685E-01
RMM: 8 -0.156336024867E+04 -0.12375E-02 -0.66473E-03 2578 0.393E-02 0.709E-01
RMM: 9 -0.156333984250E+04 0.20406E-01 -0.29046E-03 2479 0.334E-02 0.285E-01
RMM: 10 -0.156333992678E+04 -0.84277E-04 -0.16385E-03 2483 0.254E-02 0.235E-01
RMM: 11 -0.156333975551E+04 0.17127E-03 -0.10597E-03 2509 0.202E-02 0.186E-01
RMM: 12 -0.156333950575E+04 0.24976E-03 -0.61312E-04 2506 0.148E-02 0.139E-01
RMM: 13 -0.156333893823E+04 0.56752E-03 -0.21057E-04 2377 0.987E-03 0.547E-02
RMM: 14 -0.156333898993E+04 -0.51709E-04 -0.85636E-05 2269 0.529E-03 0.496E-02
RMM: 15 -0.156333890638E+04 0.83556E-04 -0.34963E-05 1705 0.343E-03 0.296E-02
RMM: 16 -0.156333889779E+04 0.85855E-05 -0.13795E-05 1369 0.238E-03
616 T= 1534. E= -.14729149E+04 F= -.15633389E+04 E0= -.15633029E+04 EK= 0.56894E+02 SP= 0.34E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 1210 0.8830
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156383735118E+04 -0.49844E+00 -0.14239E+00 2421 0.885E-01 0.703E-01
RMM: 2 -0.156401257026E+04 -0.17522E+00 -0.33413E-01 2867 0.316E-01 0.242E+00
RMM: 3 -0.156397682927E+04 0.35741E-01 -0.61500E-02 2608 0.140E-01 0.227E+00
RMM: 4 -0.156463986824E+04 -0.66304E+00 -0.61360E-02 2542 0.131E-01 0.655E+00
RMM: 5 -0.156393332457E+04 0.70654E+00 -0.35048E-02 2519 0.110E-01 0.149E+00
RMM: 6 -0.156389103999E+04 0.42285E-01 -0.13532E-02 2478 0.758E-02 0.812E-01
RMM: 7 -0.156387412347E+04 0.16917E-01 -0.54049E-03 2470 0.452E-02 0.468E-01
RMM: 8 -0.156389757467E+04 -0.23451E-01 -0.57994E-03 2598 0.389E-02 0.879E-01
RMM: 9 -0.156387268793E+04 0.24887E-01 -0.33433E-03 2562 0.316E-02 0.289E-01
RMM: 10 -0.156387240442E+04 0.28352E-03 -0.16550E-03 2523 0.234E-02 0.250E-01
RMM: 11 -0.156387159743E+04 0.80699E-03 -0.12124E-03 2566 0.200E-02 0.190E-01
RMM: 12 -0.156387114749E+04 0.44994E-03 -0.56480E-04 2470 0.155E-02 0.154E-01
RMM: 13 -0.156387086027E+04 0.28722E-03 -0.21945E-04 2386 0.997E-03 0.725E-02
RMM: 14 -0.156387074650E+04 0.11377E-03 -0.80284E-05 2224 0.533E-03 0.523E-02
RMM: 15 -0.156387071293E+04 0.33566E-04 -0.29988E-05 1653 0.347E-03 0.324E-02
RMM: 16 -0.156387070140E+04 0.11528E-04 -0.13512E-05 1374 0.236E-03 0.191E-02
RMM: 17 -0.156387069819E+04 0.32137E-05 -0.67193E-06 1366 0.167E-03
617 T= 1542. E= -.14729384E+04 F= -.15638707E+04 E0= -.15638391E+04 EK= 0.57202E+02 SP= 0.34E+02 SK= 0.17E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156418726868E+04 -0.31657E+00 -0.14492E+00 2420 0.884E-01 0.690E-01
RMM: 2 -0.156427572282E+04 -0.88454E-01 -0.32590E-01 2862 0.318E-01 0.156E+00
RMM: 3 -0.156446832493E+04 -0.19260E+00 -0.68609E-02 2642 0.143E-01 0.318E+00
RMM: 4 -0.156459660029E+04 -0.12828E+00 -0.36009E-02 2483 0.108E-01 0.455E+00
RMM: 5 -0.156422895529E+04 0.36764E+00 -0.14441E-02 2468 0.782E-02 0.747E-01
RMM: 6 -0.156423037864E+04 -0.14233E-02 -0.83723E-03 2531 0.576E-02 0.593E-01
RMM: 7 -0.156423323932E+04 -0.28607E-02 -0.51023E-03 2567 0.359E-02 0.599E-01
RMM: 8 -0.156422398313E+04 0.92562E-02 -0.30109E-03 2528 0.307E-02 0.355E-01
RMM: 9 -0.156422694142E+04 -0.29583E-02 -0.19640E-03 2529 0.264E-02 0.381E-01
RMM: 10 -0.156422464064E+04 0.23008E-02 -0.18011E-03 2630 0.214E-02 0.437E-01
RMM: 11 -0.156422257879E+04 0.20619E-02 -0.15974E-03 2646 0.227E-02 0.237E-01
RMM: 12 -0.156422155761E+04 0.10212E-02 -0.71330E-04 2510 0.163E-02 0.132E-01
RMM: 13 -0.156422113193E+04 0.42568E-03 -0.22651E-04 2407 0.101E-02 0.628E-02
RMM: 14 -0.156422110957E+04 0.22362E-04 -0.76714E-05 2247 0.567E-03 0.472E-02
RMM: 15 -0.156422107447E+04 0.35097E-04 -0.37101E-05 1706 0.355E-03 0.298E-02
RMM: 16 -0.156422106611E+04 0.83582E-05 -0.15643E-05 1385 0.249E-03
618 T= 1545. E= -.14729488E+04 F= -.15642211E+04 E0= -.15641976E+04 EK= 0.57302E+02 SP= 0.34E+02 SK= 0.24E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156421969077E+04 0.13837E-02 -0.15578E+00 2420 0.919E-01 0.698E-01
RMM: 2 -0.156430455807E+04 -0.84867E-01 -0.33403E-01 2854 0.330E-01 0.130E+00
RMM: 3 -0.156456580088E+04 -0.26124E+00 -0.73132E-02 2664 0.146E-01 0.370E+00
RMM: 4 -0.156468263915E+04 -0.11684E+00 -0.59447E-02 2522 0.133E-01 0.493E+00
RMM: 5 -0.156447954068E+04 0.20310E+00 -0.37293E-02 2538 0.110E-01 0.315E+00
RMM: 6 -0.156426396027E+04 0.21558E+00 -0.18269E-02 2503 0.832E-02 0.706E-01
RMM: 7 -0.156425668998E+04 0.72703E-02 -0.69756E-03 2493 0.526E-02 0.460E-01
RMM: 8 -0.156425958487E+04 -0.28949E-02 -0.40212E-03 2526 0.359E-02 0.531E-01
RMM: 9 -0.156426447370E+04 -0.48888E-02 -0.30459E-03 2561 0.291E-02 0.466E-01
RMM: 10 -0.156425593532E+04 0.85384E-02 -0.23296E-03 2619 0.247E-02 0.256E-01
RMM: 11 -0.156425478362E+04 0.11517E-02 -0.14325E-03 2538 0.234E-02 0.209E-01
RMM: 12 -0.156425406599E+04 0.71763E-03 -0.68083E-04 2454 0.175E-02 0.143E-01
RMM: 13 -0.156425375614E+04 0.30984E-03 -0.25416E-04 2417 0.110E-02 0.624E-02
RMM: 14 -0.156425374183E+04 0.14309E-04 -0.90495E-05 2329 0.618E-03 0.537E-02
RMM: 15 -0.156425371867E+04 0.23161E-04 -0.39832E-05 1770 0.403E-03 0.336E-02
RMM: 16 -0.156425371299E+04 0.56842E-05 -0.21393E-05 1500 0.290E-03
619 T= 1538. E= -.14729376E+04 F= -.15642537E+04 E0= -.15642399E+04 EK= 0.57063E+02 SP= 0.34E+02 SK= 0.31E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156400832554E+04 0.24539E+00 -0.15771E+00 2420 0.915E-01 0.757E-01
RMM: 2 -0.156409915980E+04 -0.90834E-01 -0.36025E-01 2867 0.337E-01 0.134E+00
RMM: 3 -0.156436833659E+04 -0.26918E+00 -0.77069E-02 2617 0.152E-01 0.360E+00
RMM: 4 -0.156426368065E+04 0.10466E+00 -0.61668E-02 2524 0.132E-01 0.284E+00
RMM: 5 -0.156422546120E+04 0.38219E-01 -0.29314E-02 2492 0.103E-01 0.299E+00
RMM: 6 -0.156407244204E+04 0.15302E+00 -0.12156E-02 2504 0.639E-02 0.106E+00
RMM: 7 -0.156404943875E+04 0.23003E-01 -0.87594E-03 2605 0.508E-02 0.423E-01
RMM: 8 -0.156406290738E+04 -0.13469E-01 -0.58233E-03 2577 0.387E-02 0.820E-01
RMM: 9 -0.156404919305E+04 0.13714E-01 -0.36707E-03 2574 0.320E-02 0.348E-01
RMM: 10 -0.156404645994E+04 0.27331E-02 -0.17334E-03 2486 0.255E-02 0.233E-01
RMM: 11 -0.156404761949E+04 -0.11595E-02 -0.15405E-03 2588 0.217E-02 0.230E-01
RMM: 12 -0.156404612947E+04 0.14900E-02 -0.88212E-04 2545 0.171E-02 0.141E-01
RMM: 13 -0.156404554469E+04 0.58478E-03 -0.31625E-04 2424 0.119E-02 0.807E-02
RMM: 14 -0.156404547428E+04 0.70414E-04 -0.11663E-04 2349 0.716E-03 0.582E-02
RMM: 15 -0.156404544517E+04 0.29108E-04 -0.48010E-05 1876 0.445E-03 0.342E-02
RMM: 16 -0.156404543037E+04 0.14799E-04 -0.23374E-05 1547 0.290E-03 0.209E-02
RMM: 17 -0.156404542717E+04 0.32031E-05 -0.10071E-05 1366 0.199E-03
620 T= 1524. E= -.14729268E+04 F= -.15640454E+04 E0= -.15640425E+04 EK= 0.56550E+02 SP= 0.35E+02 SK= 0.37E-01
Information: wavefunction orthogonal band 1209 0.8657
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156369505022E+04 0.35038E+00 -0.15699E+00 2420 0.908E-01 0.747E-01
RMM: 2 -0.156385587437E+04 -0.16082E+00 -0.37710E-01 2859 0.339E-01 0.222E+00
RMM: 3 -0.156384707473E+04 0.87996E-02 -0.73275E-02 2626 0.151E-01 0.216E+00
RMM: 4 -0.156384306757E+04 0.40072E-02 -0.42598E-02 2568 0.112E-01 0.198E+00
RMM: 5 -0.156373770774E+04 0.10536E+00 -0.16950E-02 2452 0.785E-02 0.565E-01
RMM: 6 -0.156373624836E+04 0.14594E-02 -0.69145E-03 2619 0.473E-02 0.456E-01
RMM: 7 -0.156376576163E+04 -0.29513E-01 -0.57878E-03 2577 0.374E-02 0.118E+00
RMM: 8 -0.156378830994E+04 -0.22548E-01 -0.56614E-03 2684 0.354E-02 0.171E+00
RMM: 9 -0.156373769275E+04 0.50617E-01 -0.45367E-03 2665 0.378E-02 0.378E-01
RMM: 10 -0.156373575468E+04 0.19381E-02 -0.24962E-03 2566 0.304E-02 0.303E-01
RMM: 11 -0.156373490817E+04 0.84651E-03 -0.11836E-03 2490 0.209E-02 0.179E-01
RMM: 12 -0.156373401990E+04 0.88827E-03 -0.46928E-04 2444 0.138E-02 0.117E-01
RMM: 13 -0.156373380505E+04 0.21485E-03 -0.16967E-04 2346 0.860E-03 0.648E-02
RMM: 14 -0.156373373663E+04 0.68421E-04 -0.71871E-05 2221 0.543E-03 0.346E-02
RMM: 15 -0.156373372559E+04 0.11044E-04 -0.33189E-05 1652 0.336E-03 0.243E-02
RMM: 16 -0.156373372145E+04 0.41347E-05 -0.13699E-05 1369 0.224E-03
621 T= 1508. E= -.14729020E+04 F= -.15637337E+04 E0= -.15637418E+04 EK= 0.55928E+02 SP= 0.35E+02 SK= 0.41E-01
Information: wavefunction orthogonal band 1210 0.8935
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156360758156E+04 0.12614E+00 -0.16621E+00 2420 0.945E-01 0.716E-01
RMM: 2 -0.156379181581E+04 -0.18423E+00 -0.39135E-01 2871 0.342E-01 0.244E+00
RMM: 3 -0.156372327380E+04 0.68542E-01 -0.72101E-02 2607 0.151E-01 0.174E+00
RMM: 4 -0.156382341248E+04 -0.10014E+00 -0.33706E-02 2613 0.100E-01 0.255E+00
RMM: 5 -0.156367846113E+04 0.14495E+00 -0.12386E-02 2499 0.646E-02 0.161E+00
RMM: 6 -0.156366075890E+04 0.17702E-01 -0.11975E-02 2588 0.595E-02 0.580E-01
RMM: 7 -0.156365321819E+04 0.75407E-02 -0.54957E-03 2509 0.419E-02 0.484E-01
RMM: 8 -0.156365346485E+04 -0.24667E-03 -0.43029E-03 2557 0.376E-02 0.599E-01
RMM: 9 -0.156365887118E+04 -0.54063E-02 -0.40268E-03 2661 0.318E-02 0.537E-01
RMM: 10 -0.156364755213E+04 0.11319E-01 -0.22049E-03 2560 0.277E-02 0.254E-01
RMM: 11 -0.156364704857E+04 0.50356E-03 -0.93596E-04 2448 0.204E-02 0.138E-01
RMM: 12 -0.156364678777E+04 0.26080E-03 -0.36405E-04 2427 0.127E-02 0.830E-02
RMM: 13 -0.156364674099E+04 0.46780E-04 -0.13692E-04 2385 0.726E-03 0.559E-02
RMM: 14 -0.156364665883E+04 0.82158E-04 -0.57131E-05 1987 0.452E-03 0.331E-02
RMM: 15 -0.156364664628E+04 0.12554E-04 -0.24456E-05 1573 0.297E-03 0.228E-02
RMM: 16 -0.156364664148E+04 0.47994E-05 -0.10756E-05 1365 0.201E-03
622 T= 1497. E= -.14728697E+04 F= -.15636466E+04 E0= -.15636634E+04 EK= 0.55534E+02 SP= 0.35E+02 SK= 0.41E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156411113677E+04 -0.46449E+00 -0.16021E+00 2420 0.919E-01 0.677E-01
RMM: 2 -0.156419408388E+04 -0.82947E-01 -0.41498E-01 2915 0.330E-01 0.134E+00
RMM: 3 -0.156439589107E+04 -0.20181E+00 -0.70722E-02 2623 0.147E-01 0.345E+00
RMM: 4 -0.156473894066E+04 -0.34305E+00 -0.62034E-02 2524 0.133E-01 0.588E+00
RMM: 5 -0.156427313973E+04 0.46580E+00 -0.40267E-02 2537 0.115E-01 0.143E+00
RMM: 6 -0.156416876103E+04 0.10438E+00 -0.13508E-02 2479 0.737E-02 0.732E-01
RMM: 7 -0.156415788903E+04 0.10872E-01 -0.78669E-03 2549 0.494E-02 0.468E-01
RMM: 8 -0.156415646236E+04 0.14267E-02 -0.32995E-03 2460 0.363E-02 0.381E-01
RMM: 9 -0.156415460202E+04 0.18603E-02 -0.18376E-03 2467 0.279E-02 0.223E-01
RMM: 10 -0.156415825254E+04 -0.36505E-02 -0.19686E-03 2634 0.231E-02 0.318E-01
RMM: 11 -0.156415788636E+04 0.36617E-03 -0.17325E-03 2676 0.201E-02 0.412E-01
RMM: 12 -0.156415385054E+04 0.40358E-02 -0.87658E-04 2539 0.174E-02 0.110E-01
RMM: 13 -0.156415365834E+04 0.19220E-03 -0.25663E-04 2394 0.107E-02 0.592E-02
RMM: 14 -0.156415363851E+04 0.19830E-04 -0.85443E-05 2287 0.568E-03 0.442E-02
RMM: 15 -0.156415362060E+04 0.17911E-04 -0.35309E-05 1678 0.353E-03 0.251E-02
RMM: 16 -0.156415361753E+04 0.30699E-05 -0.16045E-05 1411 0.243E-03
623 T= 1501. E= -.14728763E+04 F= -.15641536E+04 E0= -.15641759E+04 EK= 0.55699E+02 SP= 0.36E+02 SK= 0.41E-01
Information: wavefunction orthogonal band 1209 0.8720
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156504489236E+04 -0.89127E+00 -0.13748E+00 2420 0.850E-01 0.630E-01
RMM: 2 -0.156510302290E+04 -0.58131E-01 -0.36888E-01 2916 0.308E-01 0.947E-01
RMM: 3 -0.156544118809E+04 -0.33817E+00 -0.74125E-02 2610 0.148E-01 0.395E+00
RMM: 4 -0.156526300258E+04 0.17819E+00 -0.44709E-02 2492 0.119E-01 0.367E+00
RMM: 5 -0.156527230333E+04 -0.93007E-02 -0.25937E-02 2542 0.916E-02 0.238E+00
RMM: 6 -0.156509358897E+04 0.17871E+00 -0.11455E-02 2477 0.650E-02 0.700E-01
RMM: 7 -0.156508549106E+04 0.80979E-02 -0.57871E-03 2534 0.464E-02 0.388E-01
RMM: 8 -0.156508531534E+04 0.17572E-03 -0.22787E-03 2504 0.282E-02 0.295E-01
RMM: 9 -0.156509114230E+04 -0.58270E-02 -0.21134E-03 2615 0.227E-02 0.467E-01
RMM: 10 -0.156508454780E+04 0.65945E-02 -0.15267E-03 2601 0.213E-02 0.226E-01
RMM: 11 -0.156508438628E+04 0.16152E-03 -0.10806E-03 2608 0.188E-02 0.191E-01
RMM: 12 -0.156508375411E+04 0.63217E-03 -0.48601E-04 2466 0.146E-02 0.113E-01
RMM: 13 -0.156508357790E+04 0.17621E-03 -0.16376E-04 2348 0.877E-03 0.528E-02
RMM: 14 -0.156508354153E+04 0.36364E-04 -0.61412E-05 2094 0.493E-03 0.340E-02
RMM: 15 -0.156508353704E+04 0.44928E-05 -0.28496E-05 1615 0.316E-03
624 T= 1516. E= -.14729362E+04 F= -.15650835E+04 E0= -.15651076E+04 EK= 0.56230E+02 SP= 0.36E+02 SK= 0.43E-01
Information: wavefunction orthogonal band 1204 0.8983
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156565510390E+04 -0.57156E+00 -0.15326E+00 2420 0.916E-01 0.770E-01
RMM: 2 -0.156596057825E+04 -0.30547E+00 -0.37244E-01 2866 0.327E-01 0.364E+00
RMM: 3 -0.156576416565E+04 0.19641E+00 -0.71631E-02 2576 0.152E-01 0.226E+00
RMM: 4 -0.156679316281E+04 -0.10290E+01 -0.98478E-02 2617 0.152E-01 0.681E+00
RMM: 5 -0.156583846476E+04 0.95470E+00 -0.60867E-02 2570 0.132E-01 0.166E+00
RMM: 6 -0.156570802659E+04 0.13044E+00 -0.19589E-02 2490 0.841E-02 0.758E-01
RMM: 7 -0.156570195344E+04 0.60731E-02 -0.92897E-03 2578 0.527E-02 0.619E-01
RMM: 8 -0.156570345182E+04 -0.14984E-02 -0.58159E-03 2535 0.409E-02 0.750E-01
RMM: 9 -0.156569435093E+04 0.91009E-02 -0.28554E-03 2482 0.337E-02 0.278E-01
RMM: 10 -0.156569415778E+04 0.19315E-03 -0.14369E-03 2459 0.243E-02 0.270E-01
RMM: 11 -0.156569432147E+04 -0.16369E-03 -0.12049E-03 2529 0.208E-02 0.211E-01
RMM: 12 -0.156569314505E+04 0.11764E-02 -0.60174E-04 2460 0.161E-02 0.130E-01
RMM: 13 -0.156569299363E+04 0.15142E-03 -0.21080E-04 2398 0.989E-03 0.714E-02
RMM: 14 -0.156569286124E+04 0.13239E-03 -0.89990E-05 2329 0.531E-03 0.504E-02
RMM: 15 -0.156569281554E+04 0.45698E-04 -0.33758E-05 1689 0.346E-03 0.233E-02
RMM: 16 -0.156569280955E+04 0.59979E-05 -0.19336E-05 1452 0.257E-03
625 T= 1521. E= -.14729776E+04 F= -.15656928E+04 E0= -.15657144E+04 EK= 0.56442E+02 SP= 0.36E+02 SK= 0.48E-01
Information: wavefunction orthogonal band 1206 0.8978
Information: wavefunction orthogonal band 1207 0.8972
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156542816958E+04 0.26465E+00 -0.17180E+00 2420 0.982E-01 0.780E-01
RMM: 2 -0.156565651944E+04 -0.22835E+00 -0.36783E-01 2835 0.344E-01 0.253E+00
RMM: 3 -0.156562828471E+04 0.28235E-01 -0.79673E-02 2594 0.158E-01 0.312E+00
RMM: 4 -0.156628616737E+04 -0.65788E+00 -0.83409E-02 2558 0.150E-01 0.697E+00
RMM: 5 -0.156577925959E+04 0.50691E+00 -0.71725E-02 2645 0.139E-01 0.262E+00
RMM: 6 -0.156547738672E+04 0.30187E+00 -0.24917E-02 2475 0.975E-02 0.628E-01
RMM: 7 -0.156549157619E+04 -0.14189E-01 -0.13667E-02 2624 0.577E-02 0.902E-01
RMM: 8 -0.156547153127E+04 0.20045E-01 -0.67329E-03 2521 0.448E-02 0.606E-01
RMM: 9 -0.156546752099E+04 0.40103E-02 -0.31254E-03 2482 0.347E-02 0.368E-01
RMM: 10 -0.156546732941E+04 0.19157E-03 -0.18141E-03 2482 0.272E-02 0.332E-01
RMM: 11 -0.156546657050E+04 0.75892E-03 -0.12337E-03 2483 0.229E-02 0.232E-01
RMM: 12 -0.156546590175E+04 0.66875E-03 -0.60083E-04 2443 0.168E-02 0.159E-01
RMM: 13 -0.156546564804E+04 0.25371E-03 -0.24396E-04 2407 0.107E-02 0.889E-02
RMM: 14 -0.156546554492E+04 0.10313E-03 -0.11633E-04 2420 0.635E-03 0.575E-02
RMM: 15 -0.156546549961E+04 0.45308E-04 -0.51066E-05 1911 0.440E-03 0.283E-02
RMM: 16 -0.156546550212E+04 -0.25084E-05 -0.30159E-05 1636 0.318E-03
626 T= 1506. E= -.14729641E+04 F= -.15654655E+04 E0= -.15654804E+04 EK= 0.55854E+02 SP= 0.37E+02 SK= 0.51E-01
Information: wavefunction orthogonal band 1210 0.8977
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156452722565E+04 0.93827E+00 -0.17086E+00 2420 0.994E-01 0.765E-01
RMM: 2 -0.156476632179E+04 -0.23910E+00 -0.34110E-01 2817 0.347E-01 0.337E+00
RMM: 3 -0.156466088646E+04 0.10544E+00 -0.72682E-02 2607 0.154E-01 0.255E+00
RMM: 4 -0.156548787947E+04 -0.82699E+00 -0.94160E-02 2571 0.156E-01 0.652E+00
RMM: 5 -0.156465779888E+04 0.83008E+00 -0.55673E-02 2537 0.132E-01 0.146E+00
RMM: 6 -0.156458026016E+04 0.77539E-01 -0.15591E-02 2507 0.790E-02 0.743E-01
RMM: 7 -0.156456400272E+04 0.16257E-01 -0.62258E-03 2516 0.471E-02 0.550E-01
RMM: 8 -0.156457398637E+04 -0.99836E-02 -0.49763E-03 2559 0.380E-02 0.632E-01
RMM: 9 -0.156456740929E+04 0.65771E-02 -0.36206E-03 2586 0.317E-02 0.446E-01
RMM: 10 -0.156456356015E+04 0.38491E-02 -0.26133E-03 2619 0.278E-02 0.288E-01
RMM: 11 -0.156456365380E+04 -0.93656E-04 -0.19192E-03 2612 0.245E-02 0.268E-01
RMM: 12 -0.156456150984E+04 0.21440E-02 -0.79370E-04 2465 0.187E-02 0.145E-01
RMM: 13 -0.156456131790E+04 0.19195E-03 -0.27679E-04 2413 0.115E-02 0.797E-02
RMM: 14 -0.156456123157E+04 0.86328E-04 -0.94137E-05 2356 0.613E-03 0.583E-02
RMM: 15 -0.156456121549E+04 0.16083E-04 -0.41079E-05 1789 0.399E-03 0.397E-02
RMM: 16 -0.156456119626E+04 0.19227E-04 -0.18126E-05 1438 0.277E-03 0.248E-02
RMM: 17 -0.156456119137E+04 0.48927E-05 -0.94150E-06 1365 0.196E-03
627 T= 1473. E= -.14729126E+04 F= -.15645612E+04 E0= -.15645683E+04 EK= 0.54627E+02 SP= 0.37E+02 SK= 0.48E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156354325996E+04 0.10179E+01 -0.16002E+00 2420 0.965E-01 0.790E-01
RMM: 2 -0.156420755582E+04 -0.66430E+00 -0.36442E-01 2825 0.342E-01 0.475E+00
RMM: 3 -0.156364605783E+04 0.56150E+00 -0.82878E-02 2536 0.166E-01 0.222E+00
RMM: 4 -0.156434980346E+04 -0.70375E+00 -0.87801E-02 2593 0.147E-01 0.611E+00
RMM: 5 -0.156390459862E+04 0.44520E+00 -0.85634E-02 2701 0.141E-01 0.306E+00
RMM: 6 -0.156360181395E+04 0.30278E+00 -0.32840E-02 2501 0.107E-01 0.101E+00
RMM: 7 -0.156358376767E+04 0.18046E-01 -0.14933E-02 2542 0.663E-02 0.588E-01
RMM: 8 -0.156360465318E+04 -0.20886E-01 -0.11919E-02 2678 0.475E-02 0.819E-01
RMM: 9 -0.156357841777E+04 0.26235E-01 -0.47342E-03 2502 0.391E-02 0.359E-01
RMM: 10 -0.156357719086E+04 0.12269E-02 -0.21012E-03 2446 0.294E-02 0.248E-01
RMM: 11 -0.156357792911E+04 -0.73825E-03 -0.18400E-03 2588 0.239E-02 0.226E-01
RMM: 12 -0.156357653197E+04 0.13971E-02 -0.77433E-04 2460 0.178E-02 0.138E-01
RMM: 13 -0.156357618488E+04 0.34709E-03 -0.28866E-04 2413 0.115E-02 0.772E-02
RMM: 14 -0.156357608642E+04 0.98461E-04 -0.11379E-04 2365 0.679E-03 0.469E-02
RMM: 15 -0.156357605783E+04 0.28585E-04 -0.52373E-05 1926 0.438E-03 0.314E-02
RMM: 16 -0.156357604501E+04 0.12825E-04 -0.29224E-05 1608 0.326E-03 0.262E-02
RMM: 17 -0.156357603867E+04 0.63380E-05 -0.16410E-05 1389 0.246E-03
628 T= 1437. E= -.14728877E+04 F= -.15635760E+04 E0= -.15635790E+04 EK= 0.53326E+02 SP= 0.37E+02 SK= 0.38E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156280142448E+04 0.77462E+00 -0.13987E+00 2420 0.891E-01 0.697E-01
RMM: 2 -0.156314204268E+04 -0.34062E+00 -0.32429E-01 2850 0.319E-01 0.333E+00
RMM: 3 -0.156290103773E+04 0.24100E+00 -0.68530E-02 2565 0.149E-01 0.201E+00
RMM: 4 -0.156347788627E+04 -0.57685E+00 -0.69257E-02 2557 0.135E-01 0.635E+00
RMM: 5 -0.156315404988E+04 0.32384E+00 -0.66090E-02 2682 0.126E-01 0.265E+00
RMM: 6 -0.156284374958E+04 0.31030E+00 -0.24144E-02 2477 0.950E-02 0.746E-01
RMM: 7 -0.156283676062E+04 0.69890E-02 -0.10635E-02 2569 0.564E-02 0.559E-01
RMM: 8 -0.156285830969E+04 -0.21549E-01 -0.79677E-03 2640 0.417E-02 0.771E-01
RMM: 9 -0.156283358980E+04 0.24720E-01 -0.33111E-03 2496 0.332E-02 0.295E-01
RMM: 10 -0.156283514752E+04 -0.15577E-02 -0.23580E-03 2616 0.259E-02 0.249E-01
RMM: 11 -0.156283327708E+04 0.18704E-02 -0.10511E-03 2480 0.196E-02 0.184E-01
RMM: 12 -0.156283279792E+04 0.47916E-03 -0.56867E-04 2461 0.156E-02 0.114E-01
RMM: 13 -0.156283253732E+04 0.26059E-03 -0.18810E-04 2401 0.962E-03 0.674E-02
RMM: 14 -0.156283249114E+04 0.46182E-04 -0.70390E-05 2245 0.557E-03 0.467E-02
RMM: 15 -0.156283247122E+04 0.19923E-04 -0.32870E-05 1672 0.361E-03 0.263E-02
RMM: 16 -0.156283247021E+04 0.10110E-05 -0.17978E-05 1423 0.260E-03
629 T= 1410. E= -.14728863E+04 F= -.15628325E+04 E0= -.15628374E+04 EK= 0.52305E+02 SP= 0.38E+02 SK= 0.23E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156228209664E+04 0.55037E+00 -0.13774E+00 2420 0.869E-01 0.641E-01
RMM: 2 -0.156250337049E+04 -0.22127E+00 -0.30854E-01 2852 0.314E-01 0.295E+00
RMM: 3 -0.156237138953E+04 0.13198E+00 -0.60141E-02 2594 0.139E-01 0.200E+00
RMM: 4 -0.156298937264E+04 -0.61798E+00 -0.62620E-02 2551 0.129E-01 0.568E+00
RMM: 5 -0.156238515522E+04 0.60422E+00 -0.38109E-02 2529 0.111E-01 0.135E+00
RMM: 6 -0.156232773588E+04 0.57419E-01 -0.12008E-02 2459 0.701E-02 0.724E-01
RMM: 7 -0.156231488472E+04 0.12851E-01 -0.47997E-03 2497 0.425E-02 0.458E-01
RMM: 8 -0.156231371938E+04 0.11653E-02 -0.31014E-03 2503 0.336E-02 0.312E-01
RMM: 9 -0.156231882801E+04 -0.51086E-02 -0.25832E-03 2602 0.275E-02 0.426E-01
RMM: 10 -0.156231340673E+04 0.54213E-02 -0.13139E-03 2522 0.199E-02 0.258E-01
RMM: 11 -0.156231291306E+04 0.49368E-03 -0.10656E-03 2574 0.197E-02 0.200E-01
RMM: 12 -0.156231238227E+04 0.53079E-03 -0.48251E-04 2463 0.144E-02 0.106E-01
RMM: 13 -0.156231222083E+04 0.16144E-03 -0.15214E-04 2341 0.818E-03 0.632E-02
RMM: 14 -0.156231214489E+04 0.75935E-04 -0.60221E-05 2028 0.470E-03 0.491E-02
RMM: 15 -0.156231211981E+04 0.25085E-04 -0.26357E-05 1604 0.326E-03 0.299E-02
RMM: 16 -0.156231210782E+04 0.11988E-04 -0.13520E-05 1372 0.233E-03 0.169E-02
RMM: 17 -0.156231210635E+04 0.14623E-05 -0.69161E-06 1367 0.161E-03
630 T= 1391. E= -.14728779E+04 F= -.15623121E+04 E0= -.15623225E+04 EK= 0.51595E+02 SP= 0.38E+02 SK= 0.95E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156202611399E+04 0.28599E+00 -0.13714E+00 2420 0.853E-01 0.642E-01
RMM: 2 -0.156211008309E+04 -0.83969E-01 -0.30894E-01 2876 0.311E-01 0.162E+00
RMM: 3 -0.156222934125E+04 -0.11926E+00 -0.57990E-02 2652 0.133E-01 0.328E+00
RMM: 4 -0.156233970909E+04 -0.11037E+00 -0.47705E-02 2574 0.113E-01 0.262E+00
RMM: 5 -0.156220263155E+04 0.13708E+00 -0.25326E-02 2507 0.880E-02 0.223E+00
RMM: 6 -0.156206736745E+04 0.13526E+00 -0.13569E-02 2511 0.657E-02 0.720E-01
RMM: 7 -0.156205858860E+04 0.87788E-02 -0.65437E-03 2543 0.467E-02 0.404E-01
RMM: 8 -0.156206118481E+04 -0.25962E-02 -0.37022E-03 2548 0.338E-02 0.490E-01
RMM: 9 -0.156206650161E+04 -0.53168E-02 -0.31883E-03 2596 0.295E-02 0.522E-01
RMM: 10 -0.156205761654E+04 0.88851E-02 -0.17420E-03 2539 0.240E-02 0.195E-01
RMM: 11 -0.156205802239E+04 -0.40585E-03 -0.10892E-03 2527 0.195E-02 0.168E-01
RMM: 12 -0.156205705344E+04 0.96895E-03 -0.51389E-04 2486 0.136E-02 0.981E-02
RMM: 13 -0.156205680894E+04 0.24450E-03 -0.15722E-04 2392 0.867E-03 0.501E-02
RMM: 14 -0.156205678487E+04 0.24063E-04 -0.54132E-05 1969 0.472E-03 0.379E-02
RMM: 15 -0.156205677461E+04 0.10265E-04 -0.22002E-05 1516 0.300E-03 0.200E-02
RMM: 16 -0.156205677301E+04 0.15982E-05 -0.10374E-05 1367 0.203E-03
631 T= 1381. E= -.14728692E+04 F= -.15620568E+04 E0= -.15620719E+04 EK= 0.51246E+02 SP= 0.38E+02 SK= 0.12E-02
Information: wavefunction orthogonal band 1208 0.8964
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156212530229E+04 -0.68528E-01 -0.12309E+00 2420 0.799E-01 0.619E-01
RMM: 2 -0.156217397532E+04 -0.48673E-01 -0.28956E-01 2896 0.296E-01 0.879E-01
RMM: 3 -0.156253765467E+04 -0.36368E+00 -0.60133E-02 2605 0.133E-01 0.456E+00
RMM: 4 -0.156242890207E+04 0.10875E+00 -0.44231E-02 2507 0.117E-01 0.271E+00
RMM: 5 -0.156234638063E+04 0.82521E-01 -0.28891E-02 2530 0.938E-02 0.280E+00
RMM: 6 -0.156216089455E+04 0.18549E+00 -0.15161E-02 2506 0.711E-02 0.601E-01
RMM: 7 -0.156215748148E+04 0.34131E-02 -0.71553E-03 2550 0.489E-02 0.444E-01
RMM: 8 -0.156216310100E+04 -0.56195E-02 -0.44866E-03 2567 0.350E-02 0.520E-01
RMM: 9 -0.156216087064E+04 0.22304E-02 -0.28736E-03 2555 0.282E-02 0.390E-01
RMM: 10 -0.156215516216E+04 0.57085E-02 -0.13563E-03 2479 0.227E-02 0.181E-01
RMM: 11 -0.156215592463E+04 -0.76247E-03 -0.99657E-04 2540 0.183E-02 0.159E-01
RMM: 12 -0.156215479829E+04 0.11263E-02 -0.50853E-04 2502 0.131E-02 0.944E-02
RMM: 13 -0.156215452330E+04 0.27499E-03 -0.15555E-04 2377 0.855E-03 0.442E-02
RMM: 14 -0.156215451157E+04 0.11730E-04 -0.54018E-05 1955 0.460E-03 0.394E-02
RMM: 15 -0.156215449895E+04 0.12622E-04 -0.20641E-05 1493 0.292E-03 0.205E-02
RMM: 16 -0.156215449684E+04 0.21075E-05 -0.95568E-06 1366 0.193E-03
632 T= 1384. E= -.14728711E+04 F= -.15621545E+04 E0= -.15621706E+04 EK= 0.51339E+02 SP= 0.38E+02 SK= 0.92E-03
Information: wavefunction orthogonal band 1209 0.8792
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156256678478E+04 -0.41229E+00 -0.11847E+00 2420 0.785E-01 0.592E-01
RMM: 2 -0.156260396714E+04 -0.37182E-01 -0.27454E-01 2877 0.288E-01 0.687E-01
RMM: 3 -0.156307533194E+04 -0.47136E+00 -0.68646E-02 2616 0.139E-01 0.454E+00
RMM: 4 -0.156280508727E+04 0.27024E+00 -0.39343E-02 2495 0.114E-01 0.327E+00
RMM: 5 -0.156266549836E+04 0.13959E+00 -0.18304E-02 2494 0.820E-02 0.186E+00
RMM: 6 -0.156260779738E+04 0.57701E-01 -0.11671E-02 2527 0.620E-02 0.732E-01
RMM: 7 -0.156259602658E+04 0.11771E-01 -0.43459E-03 2457 0.418E-02 0.370E-01
RMM: 8 -0.156259772445E+04 -0.16979E-02 -0.23653E-03 2497 0.294E-02 0.400E-01
RMM: 9 -0.156260198953E+04 -0.42651E-02 -0.20446E-03 2576 0.242E-02 0.415E-01
RMM: 10 -0.156259699630E+04 0.49932E-02 -0.17464E-03 2645 0.214E-02 0.259E-01
RMM: 11 -0.156259573345E+04 0.12628E-02 -0.11914E-03 2590 0.202E-02 0.161E-01
RMM: 12 -0.156259509121E+04 0.64224E-03 -0.52221E-04 2470 0.141E-02 0.992E-02
RMM: 13 -0.156259481596E+04 0.27525E-03 -0.13855E-04 2370 0.779E-03 0.567E-02
RMM: 14 -0.156259476155E+04 0.54415E-04 -0.56762E-05 2022 0.485E-03 0.304E-02
RMM: 15 -0.156259475292E+04 0.86281E-05 -0.25864E-05 1579 0.307E-03
633 T= 1398. E= -.14728849E+04 F= -.15625948E+04 E0= -.15626083E+04 EK= 0.51862E+02 SP= 0.38E+02 SK= 0.82E-02
Information: wavefunction orthogonal band 1210 0.8939
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156320948373E+04 -0.61472E+00 -0.11689E+00 2420 0.788E-01 0.610E-01
RMM: 2 -0.156323933352E+04 -0.29850E-01 -0.26923E-01 2873 0.286E-01 0.671E-01
RMM: 3 -0.156398493714E+04 -0.74560E+00 -0.74196E-02 2575 0.146E-01 0.668E+00
RMM: 4 -0.156329596775E+04 0.68897E+00 -0.36051E-02 2459 0.119E-01 0.173E+00
RMM: 5 -0.156328353997E+04 0.12428E-01 -0.16454E-02 2549 0.794E-02 0.142E+00
RMM: 6 -0.156323971424E+04 0.43826E-01 -0.68946E-03 2495 0.507E-02 0.440E-01
RMM: 7 -0.156325303128E+04 -0.13317E-01 -0.52694E-03 2568 0.380E-02 0.738E-01
RMM: 8 -0.156323867552E+04 0.14356E-01 -0.27822E-03 2532 0.293E-02 0.286E-01
RMM: 9 -0.156323817894E+04 0.49658E-03 -0.12617E-03 2460 0.227E-02 0.261E-01
RMM: 10 -0.156324184730E+04 -0.36684E-02 -0.15024E-03 2658 0.192E-02 0.326E-01
RMM: 11 -0.156323936530E+04 0.24820E-02 -0.16322E-03 2758 0.191E-02 0.221E-01
RMM: 12 -0.156323713832E+04 0.22270E-02 -0.65519E-04 2527 0.149E-02 0.104E-01
RMM: 13 -0.156323684573E+04 0.29259E-03 -0.17279E-04 2379 0.875E-03 0.593E-02
RMM: 14 -0.156323679498E+04 0.50747E-04 -0.71306E-05 2129 0.488E-03 0.337E-02
RMM: 15 -0.156323678184E+04 0.13143E-04 -0.22757E-05 1546 0.301E-03 0.213E-02
RMM: 16 -0.156323677784E+04 0.40019E-05 -0.92843E-06 1366 0.196E-03
634 T= 1420. E= -.14728964E+04 F= -.15632368E+04 E0= -.15632460E+04 EK= 0.52678E+02 SP= 0.38E+02 SK= 0.20E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156386855900E+04 -0.63178E+00 -0.11833E+00 2420 0.791E-01 0.611E-01
RMM: 2 -0.156391680688E+04 -0.48248E-01 -0.27918E-01 2876 0.288E-01 0.956E-01
RMM: 3 -0.156422963763E+04 -0.31283E+00 -0.63978E-02 2617 0.136E-01 0.376E+00
RMM: 4 -0.156412793987E+04 0.10170E+00 -0.42560E-02 2514 0.113E-01 0.266E+00
RMM: 5 -0.156402758943E+04 0.10035E+00 -0.20446E-02 2505 0.825E-02 0.311E+00
RMM: 6 -0.156390301862E+04 0.12457E+00 -0.13580E-02 2514 0.706E-02 0.657E-01
RMM: 7 -0.156389908360E+04 0.39350E-02 -0.54963E-03 2506 0.459E-02 0.356E-01
RMM: 8 -0.156391760508E+04 -0.18521E-01 -0.44956E-03 2590 0.327E-02 0.662E-01
RMM: 9 -0.156389832551E+04 0.19280E-01 -0.27230E-03 2577 0.271E-02 0.281E-01
RMM: 10 -0.156389757923E+04 0.74628E-03 -0.11668E-03 2468 0.219E-02 0.221E-01
RMM: 11 -0.156389739502E+04 0.18421E-03 -0.86953E-04 2496 0.188E-02 0.181E-01
RMM: 12 -0.156389704336E+04 0.35166E-03 -0.40084E-04 2431 0.139E-02 0.778E-02
RMM: 13 -0.156389697149E+04 0.71867E-04 -0.13108E-04 2352 0.756E-03 0.523E-02
RMM: 14 -0.156389695524E+04 0.16250E-04 -0.57520E-05 1989 0.436E-03 0.339E-02
RMM: 15 -0.156389694822E+04 0.70201E-05 -0.25796E-05 1581 0.309E-03
635 T= 1444. E= -.14729114E+04 F= -.15638969E+04 E0= -.15639005E+04 EK= 0.53581E+02 SP= 0.37E+02 SK= 0.32E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156438696552E+04 -0.49001E+00 -0.12231E+00 2420 0.800E-01 0.603E-01
RMM: 2 -0.156467398800E+04 -0.28702E+00 -0.29782E-01 2849 0.298E-01 0.312E+00
RMM: 3 -0.156444309543E+04 0.23089E+00 -0.59389E-02 2568 0.137E-01 0.129E+00
RMM: 4 -0.156489420644E+04 -0.45111E+00 -0.51396E-02 2579 0.116E-01 0.492E+00
RMM: 5 -0.156450411403E+04 0.39009E+00 -0.26870E-02 2513 0.924E-02 0.180E+00
RMM: 6 -0.156442338346E+04 0.80731E-01 -0.11745E-02 2490 0.682E-02 0.666E-01
RMM: 7 -0.156441784805E+04 0.55354E-02 -0.52489E-03 2525 0.420E-02 0.417E-01
RMM: 8 -0.156443745694E+04 -0.19609E-01 -0.52264E-03 2609 0.360E-02 0.721E-01
RMM: 9 -0.156441910860E+04 0.18348E-01 -0.35949E-03 2616 0.303E-02 0.315E-01
RMM: 10 -0.156441631967E+04 0.27889E-02 -0.14158E-03 2489 0.231E-02 0.201E-01
RMM: 11 -0.156441608305E+04 0.23662E-03 -0.92499E-04 2487 0.191E-02 0.184E-01
RMM: 12 -0.156441560407E+04 0.47898E-03 -0.45009E-04 2451 0.141E-02 0.107E-01
RMM: 13 -0.156441546644E+04 0.13764E-03 -0.14919E-04 2350 0.848E-03 0.500E-02
RMM: 14 -0.156441544516E+04 0.21281E-04 -0.61179E-05 2058 0.477E-03 0.405E-02
RMM: 15 -0.156441542742E+04 0.17736E-04 -0.28551E-05 1621 0.335E-03 0.248E-02
RMM: 16 -0.156441542202E+04 0.54025E-05 -0.13247E-05 1370 0.230E-03
636 T= 1467. E= -.14729089E+04 F= -.15644154E+04 E0= -.15644125E+04 EK= 0.54414E+02 SP= 0.37E+02 SK= 0.41E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156480135210E+04 -0.38592E+00 -0.13169E+00 2420 0.821E-01 0.607E-01
RMM: 2 -0.156502767973E+04 -0.22633E+00 -0.32003E-01 2868 0.306E-01 0.282E+00
RMM: 3 -0.156487408207E+04 0.15360E+00 -0.57938E-02 2624 0.135E-01 0.168E+00
RMM: 4 -0.156546717902E+04 -0.59310E+00 -0.54313E-02 2542 0.120E-01 0.569E+00
RMM: 5 -0.156496304826E+04 0.50413E+00 -0.41507E-02 2575 0.110E-01 0.190E+00
RMM: 6 -0.156483752591E+04 0.12552E+00 -0.13976E-02 2461 0.771E-02 0.558E-01
RMM: 7 -0.156483603909E+04 0.14868E-02 -0.58795E-03 2491 0.467E-02 0.519E-01
RMM: 8 -0.156484228926E+04 -0.62502E-02 -0.47284E-03 2571 0.370E-02 0.597E-01
RMM: 9 -0.156483910953E+04 0.31797E-02 -0.31091E-03 2575 0.284E-02 0.363E-01
RMM: 10 -0.156483356773E+04 0.55418E-02 -0.16565E-03 2524 0.235E-02 0.212E-01
RMM: 11 -0.156483294153E+04 0.62620E-03 -0.88923E-04 2466 0.190E-02 0.181E-01
RMM: 12 -0.156483245859E+04 0.48294E-03 -0.40313E-04 2429 0.139E-02 0.861E-02
RMM: 13 -0.156483241164E+04 0.46957E-04 -0.13731E-04 2360 0.791E-03 0.661E-02
RMM: 14 -0.156483236826E+04 0.43374E-04 -0.56659E-05 2028 0.491E-03 0.340E-02
RMM: 15 -0.156483235478E+04 0.13482E-04 -0.25769E-05 1568 0.307E-03 0.239E-02
RMM: 16 -0.156483234834E+04 0.64382E-05 -0.10619E-05 1367 0.210E-03
637 T= 1488. E= -.14728991E+04 F= -.15648323E+04 E0= -.15648217E+04 EK= 0.55187E+02 SP= 0.37E+02 SK= 0.46E-01
Information: wavefunction orthogonal band 1209 0.8977
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156520797305E+04 -0.37562E+00 -0.12659E+00 2420 0.802E-01 0.580E-01
RMM: 2 -0.156531549567E+04 -0.10752E+00 -0.32129E-01 2895 0.299E-01 0.186E+00
RMM: 3 -0.156532811944E+04 -0.12624E-01 -0.53041E-02 2683 0.127E-01 0.234E+00
RMM: 4 -0.156546067460E+04 -0.13256E+00 -0.40481E-02 2609 0.102E-01 0.236E+00
RMM: 5 -0.156542721652E+04 0.33458E-01 -0.22920E-02 2512 0.811E-02 0.273E+00
RMM: 6 -0.156524631572E+04 0.18090E+00 -0.12753E-02 2523 0.636E-02 0.597E-01
RMM: 7 -0.156524273791E+04 0.35778E-02 -0.58657E-03 2558 0.445E-02 0.352E-01
RMM: 8 -0.156525713460E+04 -0.14397E-01 -0.45545E-03 2591 0.337E-02 0.729E-01
RMM: 9 -0.156524283843E+04 0.14296E-01 -0.27997E-03 2550 0.292E-02 0.303E-01
RMM: 10 -0.156524138252E+04 0.14559E-02 -0.13808E-03 2493 0.227E-02 0.182E-01
RMM: 11 -0.156524156097E+04 -0.17846E-03 -0.93059E-04 2516 0.181E-02 0.168E-01
RMM: 12 -0.156524068799E+04 0.87298E-03 -0.42616E-04 2455 0.131E-02 0.103E-01
RMM: 13 -0.156524047122E+04 0.21678E-03 -0.15112E-04 2344 0.825E-03 0.518E-02
RMM: 14 -0.156524042886E+04 0.42353E-04 -0.50687E-05 1921 0.459E-03 0.289E-02
RMM: 15 -0.156524041851E+04 0.10349E-04 -0.20996E-05 1491 0.287E-03 0.229E-02
RMM: 16 -0.156524041444E+04 0.40715E-05 -0.93206E-06 1367 0.197E-03
638 T= 1508. E= -.14729112E+04 F= -.15652404E+04 E0= -.15652207E+04 EK= 0.55945E+02 SP= 0.36E+02 SK= 0.47E-01
Information: wavefunction orthogonal band 1210 0.8994
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156544226020E+04 -0.20184E+00 -0.12294E+00 2420 0.782E-01 0.557E-01
RMM: 2 -0.156553796307E+04 -0.95703E-01 -0.33358E-01 2910 0.296E-01 0.160E+00
RMM: 3 -0.156555865301E+04 -0.20690E-01 -0.52922E-02 2655 0.126E-01 0.192E+00
RMM: 4 -0.156552220743E+04 0.36446E-01 -0.20835E-02 2522 0.848E-02 0.119E+00
RMM: 5 -0.156556943087E+04 -0.47223E-01 -0.10652E-02 2565 0.548E-02 0.232E+00
RMM: 6 -0.156548154372E+04 0.87887E-01 -0.54236E-03 2508 0.428E-02 0.516E-01
RMM: 7 -0.156548035533E+04 0.11884E-02 -0.34085E-03 2515 0.367E-02 0.373E-01
RMM: 8 -0.156549102597E+04 -0.10671E-01 -0.35064E-03 2648 0.285E-02 0.614E-01
RMM: 9 -0.156547795526E+04 0.13071E-01 -0.22975E-03 2615 0.261E-02 0.255E-01
RMM: 10 -0.156547760988E+04 0.34538E-03 -0.11036E-03 2502 0.212E-02 0.188E-01
RMM: 11 -0.156547768758E+04 -0.77701E-04 -0.67472E-04 2505 0.159E-02 0.154E-01
RMM: 12 -0.156547706840E+04 0.61917E-03 -0.31059E-04 2456 0.111E-02 0.853E-02
RMM: 13 -0.156547692195E+04 0.14645E-03 -0.89082E-05 2288 0.640E-03 0.456E-02
RMM: 14 -0.156547688147E+04 0.40481E-04 -0.39223E-05 1715 0.356E-03 0.252E-02
RMM: 15 -0.156547686983E+04 0.11638E-04 -0.14024E-05 1377 0.223E-03 0.170E-02
RMM: 16 -0.156547686347E+04 0.63669E-05 -0.66747E-06 1367 0.162E-03
639 T= 1523. E= -.14729386E+04 F= -.15654769E+04 E0= -.15654497E+04 EK= 0.56514E+02 SP= 0.36E+02 SK= 0.43E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156519645835E+04 0.28041E+00 -0.13386E+00 2420 0.813E-01 0.610E-01
RMM: 2 -0.156526724419E+04 -0.70786E-01 -0.35681E-01 2918 0.308E-01 0.131E+00
RMM: 3 -0.156546669881E+04 -0.19945E+00 -0.59354E-02 2638 0.133E-01 0.360E+00
RMM: 4 -0.156557599202E+04 -0.10929E+00 -0.39824E-02 2535 0.110E-01 0.343E+00
RMM: 5 -0.156532185434E+04 0.25414E+00 -0.20723E-02 2504 0.836E-02 0.228E+00
RMM: 6 -0.156523631652E+04 0.85538E-01 -0.11593E-02 2510 0.646E-02 0.484E-01
RMM: 7 -0.156524096637E+04 -0.46499E-02 -0.48720E-03 2495 0.431E-02 0.543E-01
RMM: 8 -0.156524745150E+04 -0.64851E-02 -0.48754E-03 2625 0.334E-02 0.586E-01
RMM: 9 -0.156523409851E+04 0.13353E-01 -0.22176E-03 2513 0.270E-02 0.257E-01
RMM: 10 -0.156523417561E+04 -0.77099E-04 -0.12012E-03 2491 0.214E-02 0.231E-01
RMM: 11 -0.156523392970E+04 0.24591E-03 -0.10170E-03 2596 0.178E-02 0.201E-01
RMM: 12 -0.156523294358E+04 0.98611E-03 -0.43737E-04 2449 0.137E-02 0.101E-01
RMM: 13 -0.156523282491E+04 0.11867E-03 -0.14304E-04 2341 0.802E-03 0.590E-02
RMM: 14 -0.156523276767E+04 0.57240E-04 -0.60295E-05 2014 0.463E-03 0.355E-02
RMM: 15 -0.156523275534E+04 0.12337E-04 -0.24029E-05 1553 0.297E-03 0.209E-02
RMM: 16 -0.156523275350E+04 0.18361E-05 -0.10362E-05 1367 0.204E-03
640 T= 1526. E= -.14729397E+04 F= -.15652328E+04 E0= -.15652026E+04 EK= 0.56608E+02 SP= 0.36E+02 SK= 0.38E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156446018753E+04 0.77257E+00 -0.14404E+00 2420 0.838E-01 0.598E-01
RMM: 2 -0.156454812219E+04 -0.87935E-01 -0.37487E-01 2902 0.320E-01 0.157E+00
RMM: 3 -0.156461775340E+04 -0.69631E-01 -0.60027E-02 2658 0.135E-01 0.245E+00
RMM: 4 -0.156503747806E+04 -0.41972E+00 -0.48026E-02 2512 0.117E-01 0.568E+00
RMM: 5 -0.156458784791E+04 0.44963E+00 -0.30189E-02 2526 0.101E-01 0.143E+00
RMM: 6 -0.156450777732E+04 0.80071E-01 -0.10325E-02 2503 0.665E-02 0.597E-01
RMM: 7 -0.156450279199E+04 0.49853E-02 -0.57085E-03 2543 0.435E-02 0.427E-01
RMM: 8 -0.156451234737E+04 -0.95554E-02 -0.43874E-03 2563 0.351E-02 0.673E-01
RMM: 9 -0.156450165694E+04 0.10690E-01 -0.26541E-03 2541 0.284E-02 0.364E-01
RMM: 10 -0.156449949820E+04 0.21587E-02 -0.13864E-03 2499 0.226E-02 0.206E-01
RMM: 11 -0.156449979299E+04 -0.29479E-03 -0.10651E-03 2526 0.198E-02 0.198E-01
RMM: 12 -0.156449891283E+04 0.88016E-03 -0.53025E-04 2470 0.147E-02 0.111E-01
RMM: 13 -0.156449861746E+04 0.29537E-03 -0.18263E-04 2393 0.905E-03 0.535E-02
RMM: 14 -0.156449857486E+04 0.42600E-04 -0.66227E-05 2097 0.477E-03 0.335E-02
RMM: 15 -0.156449854647E+04 0.28390E-04 -0.25302E-05 1592 0.295E-03 0.266E-02
RMM: 16 -0.156449853846E+04 0.80057E-05 -0.90199E-06 1367 0.193E-03
641 T= 1515. E= -.14729069E+04 F= -.15644985E+04 E0= -.15644692E+04 EK= 0.56222E+02 SP= 0.35E+02 SK= 0.34E-01
Information: wavefunction orthogonal band 1210 0.8934
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156366508425E+04 0.83346E+00 -0.14165E+00 2420 0.835E-01 0.582E-01
RMM: 2 -0.156372786240E+04 -0.62778E-01 -0.36502E-01 2908 0.316E-01 0.115E+00
RMM: 3 -0.156388336059E+04 -0.15550E+00 -0.61814E-02 2655 0.136E-01 0.275E+00
RMM: 4 -0.156375634720E+04 0.12701E+00 -0.23201E-02 2507 0.904E-02 0.129E+00
RMM: 5 -0.156376442945E+04 -0.80823E-02 -0.11203E-02 2632 0.562E-02 0.207E+00
RMM: 6 -0.156371958208E+04 0.44847E-01 -0.87939E-03 2549 0.523E-02 0.726E-01
RMM: 7 -0.156370540420E+04 0.14178E-01 -0.35989E-03 2471 0.369E-02 0.377E-01
RMM: 8 -0.156370534249E+04 0.61709E-04 -0.20823E-03 2478 0.279E-02 0.312E-01
RMM: 9 -0.156371129226E+04 -0.59498E-02 -0.23169E-03 2650 0.242E-02 0.507E-01
RMM: 10 -0.156370402392E+04 0.72683E-02 -0.15500E-03 2584 0.220E-02 0.242E-01
RMM: 11 -0.156370380413E+04 0.21979E-03 -0.10046E-03 2568 0.187E-02 0.167E-01
RMM: 12 -0.156370343217E+04 0.37195E-03 -0.42725E-04 2457 0.134E-02 0.110E-01
RMM: 13 -0.156370317213E+04 0.26004E-03 -0.15199E-04 2345 0.820E-03 0.547E-02
RMM: 14 -0.156370311403E+04 0.58103E-04 -0.46422E-05 1901 0.459E-03 0.287E-02
RMM: 15 -0.156370311026E+04 0.37701E-05 -0.17152E-05 1413 0.267E-03
642 T= 1503. E= -.14728720E+04 F= -.15637031E+04 E0= -.15636759E+04 EK= 0.55759E+02 SP= 0.35E+02 SK= 0.32E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156323888862E+04 0.46423E+00 -0.13081E+00 2421 0.799E-01 0.597E-01
RMM: 2 -0.156330185117E+04 -0.62963E-01 -0.36271E-01 2924 0.304E-01 0.113E+00
RMM: 3 -0.156352093063E+04 -0.21908E+00 -0.60442E-02 2629 0.135E-01 0.338E+00
RMM: 4 -0.156364551530E+04 -0.12458E+00 -0.44754E-02 2508 0.117E-01 0.477E+00
RMM: 5 -0.156336619091E+04 0.27932E+00 -0.24332E-02 2502 0.928E-02 0.137E+00
RMM: 6 -0.156330508984E+04 0.61101E-01 -0.12672E-02 2547 0.649E-02 0.919E-01
RMM: 7 -0.156327871052E+04 0.26379E-01 -0.55461E-03 2479 0.454E-02 0.385E-01
RMM: 8 -0.156328101735E+04 -0.23068E-02 -0.32338E-03 2556 0.325E-02 0.388E-01
RMM: 9 -0.156328332380E+04 -0.23064E-02 -0.22656E-03 2560 0.252E-02 0.480E-01
RMM: 10 -0.156327771355E+04 0.56103E-02 -0.14371E-03 2538 0.214E-02 0.269E-01
RMM: 11 -0.156327729392E+04 0.41963E-03 -0.95138E-04 2549 0.185E-02 0.169E-01
RMM: 12 -0.156327697221E+04 0.32170E-03 -0.47781E-04 2483 0.135E-02 0.927E-02
RMM: 13 -0.156327678484E+04 0.18737E-03 -0.16899E-04 2409 0.849E-03 0.687E-02
RMM: 14 -0.156327669056E+04 0.94279E-04 -0.59742E-05 2040 0.500E-03 0.389E-02
RMM: 15 -0.156327667151E+04 0.19058E-04 -0.26455E-05 1588 0.315E-03 0.226E-02
RMM: 16 -0.156327666947E+04 0.20377E-05 -0.10116E-05 1367 0.201E-03
643 T= 1499. E= -.14728793E+04 F= -.15632767E+04 E0= -.15632502E+04 EK= 0.55619E+02 SP= 0.35E+02 SK= 0.31E-01
Information: wavefunction orthogonal band 1208 0.8919
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156311350996E+04 0.16316E+00 -0.12509E+00 2420 0.780E-01 0.570E-01
RMM: 2 -0.156316277217E+04 -0.49262E-01 -0.35365E-01 2927 0.298E-01 0.754E-01
RMM: 3 -0.156355717767E+04 -0.39441E+00 -0.66240E-02 2650 0.137E-01 0.431E+00
RMM: 4 -0.156334338060E+04 0.21380E+00 -0.41596E-02 2502 0.112E-01 0.244E+00
RMM: 5 -0.156332777302E+04 0.15608E-01 -0.23354E-02 2536 0.859E-02 0.324E+00
RMM: 6 -0.156315847619E+04 0.16930E+00 -0.14645E-02 2520 0.720E-02 0.754E-01
RMM: 7 -0.156315271629E+04 0.57599E-02 -0.64010E-03 2545 0.471E-02 0.301E-01
RMM: 8 -0.156316073988E+04 -0.80236E-02 -0.31055E-03 2559 0.299E-02 0.447E-01
RMM: 9 -0.156315418691E+04 0.65530E-02 -0.20744E-03 2557 0.226E-02 0.347E-01
RMM: 10 -0.156315125721E+04 0.29297E-02 -0.11657E-03 2505 0.212E-02 0.203E-01
RMM: 11 -0.156315214874E+04 -0.89153E-03 -0.10929E-03 2605 0.189E-02 0.209E-01
RMM: 12 -0.156315105561E+04 0.10931E-02 -0.64074E-04 2533 0.152E-02 0.116E-01
RMM: 13 -0.156315079233E+04 0.26328E-03 -0.21347E-04 2397 0.984E-03 0.752E-02
RMM: 14 -0.156315072962E+04 0.62713E-04 -0.75544E-05 2266 0.578E-03 0.356E-02
RMM: 15 -0.156315071432E+04 0.15297E-04 -0.30520E-05 1646 0.340E-03 0.270E-02
RMM: 16 -0.156315071218E+04 0.21365E-05 -0.12625E-05 1367 0.225E-03
644 T= 1503. E= -.14729108E+04 F= -.15631507E+04 E0= -.15631229E+04 EK= 0.55756E+02 SP= 0.34E+02 SK= 0.31E-01
Information: wavefunction orthogonal band 1210 0.8901
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156289084758E+04 0.25987E+00 -0.12924E+00 2420 0.797E-01 0.615E-01
RMM: 2 -0.156292927859E+04 -0.38431E-01 -0.35014E-01 2932 0.302E-01 0.578E-01
RMM: 3 -0.156376389722E+04 -0.83462E+00 -0.86123E-02 2590 0.156E-01 0.609E+00
RMM: 4 -0.156303627911E+04 0.72762E+00 -0.42021E-02 2473 0.123E-01 0.279E+00
RMM: 5 -0.156310627201E+04 -0.69993E-01 -0.25350E-02 2528 0.924E-02 0.267E+00
RMM: 6 -0.156295704931E+04 0.14922E+00 -0.14828E-02 2557 0.654E-02 0.847E-01
RMM: 7 -0.156292983292E+04 0.27216E-01 -0.52367E-03 2456 0.477E-02 0.400E-01
RMM: 8 -0.156293643053E+04 -0.65976E-02 -0.33876E-03 2570 0.317E-02 0.581E-01
RMM: 9 -0.156292951082E+04 0.69197E-02 -0.18355E-03 2511 0.236E-02 0.301E-01
RMM: 10 -0.156292807487E+04 0.14360E-02 -0.10609E-03 2488 0.207E-02 0.206E-01
RMM: 11 -0.156292817244E+04 -0.97577E-04 -0.83220E-04 2527 0.182E-02 0.192E-01
RMM: 12 -0.156292783360E+04 0.33884E-03 -0.44674E-04 2460 0.143E-02 0.113E-01
RMM: 13 -0.156292767103E+04 0.16257E-03 -0.16536E-04 2335 0.877E-03 0.546E-02
RMM: 14 -0.156292765661E+04 0.14421E-04 -0.79014E-05 2222 0.488E-03 0.369E-02
RMM: 15 -0.156292762765E+04 0.28958E-04 -0.29540E-05 1661 0.317E-03 0.250E-02
RMM: 16 -0.156292762622E+04 0.14273E-05 -0.12703E-05 1368 0.219E-03
645 T= 1504. E= -.14729324E+04 F= -.15629276E+04 E0= -.15628979E+04 EK= 0.55804E+02 SP= 0.34E+02 SK= 0.31E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156229646253E+04 0.63117E+00 -0.14112E+00 2420 0.831E-01 0.658E-01
RMM: 2 -0.156239374548E+04 -0.97283E-01 -0.37705E-01 2925 0.319E-01 0.195E+00
RMM: 3 -0.156252544644E+04 -0.13170E+00 -0.63665E-02 2624 0.139E-01 0.309E+00
RMM: 4 -0.156275280497E+04 -0.22736E+00 -0.58211E-02 2599 0.117E-01 0.305E+00
RMM: 5 -0.156258599921E+04 0.16681E+00 -0.32374E-02 2528 0.984E-02 0.352E+00
RMM: 6 -0.156234300950E+04 0.24299E+00 -0.19762E-02 2545 0.809E-02 0.587E-01
RMM: 7 -0.156233965463E+04 0.33549E-02 -0.83257E-03 2592 0.511E-02 0.371E-01
RMM: 8 -0.156235708187E+04 -0.17427E-01 -0.59099E-03 2631 0.364E-02 0.753E-01
RMM: 9 -0.156233746896E+04 0.19613E-01 -0.30508E-03 2521 0.304E-02 0.375E-01
RMM: 10 -0.156233641632E+04 0.10526E-02 -0.13814E-03 2463 0.241E-02 0.224E-01
RMM: 11 -0.156233669701E+04 -0.28068E-03 -0.96958E-04 2483 0.197E-02 0.191E-01
RMM: 12 -0.156233635704E+04 0.33997E-03 -0.57329E-04 2485 0.150E-02 0.132E-01
RMM: 13 -0.156233586979E+04 0.48725E-03 -0.22152E-04 2388 0.991E-03 0.764E-02
RMM: 14 -0.156233579821E+04 0.71582E-04 -0.74962E-05 2253 0.566E-03 0.362E-02
RMM: 15 -0.156233577261E+04 0.25594E-04 -0.34270E-05 1672 0.338E-03 0.249E-02
RMM: 16 -0.156233576645E+04 0.61638E-05 -0.12663E-05 1368 0.225E-03
646 T= 1496. E= -.14729192E+04 F= -.15623358E+04 E0= -.15623057E+04 EK= 0.55513E+02 SP= 0.34E+02 SK= 0.30E-01
Information: wavefunction orthogonal band 1205 0.8860
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156148408419E+04 0.85169E+00 -0.15197E+00 2420 0.871E-01 0.628E-01
RMM: 2 -0.156157413633E+04 -0.90052E-01 -0.39523E-01 2918 0.331E-01 0.137E+00
RMM: 3 -0.156169360571E+04 -0.11947E+00 -0.64534E-02 2678 0.138E-01 0.270E+00
RMM: 4 -0.156177353264E+04 -0.79927E-01 -0.45506E-02 2512 0.115E-01 0.374E+00
RMM: 5 -0.156178674541E+04 -0.13213E-01 -0.29206E-02 2546 0.935E-02 0.296E+00
RMM: 6 -0.156153529953E+04 0.25145E+00 -0.14246E-02 2491 0.724E-02 0.685E-01
RMM: 7 -0.156153013437E+04 0.51652E-02 -0.71843E-03 2577 0.487E-02 0.456E-01
RMM: 8 -0.156154451001E+04 -0.14376E-01 -0.54257E-03 2568 0.373E-02 0.828E-01
RMM: 9 -0.156152761006E+04 0.16900E-01 -0.29717E-03 2511 0.319E-02 0.315E-01
RMM: 10 -0.156152637285E+04 0.12372E-02 -0.16587E-03 2502 0.247E-02 0.253E-01
RMM: 11 -0.156152557803E+04 0.79482E-03 -0.10888E-03 2488 0.211E-02 0.158E-01
RMM: 12 -0.156152551533E+04 0.62698E-04 -0.50650E-04 2442 0.150E-02 0.130E-01
RMM: 13 -0.156152524054E+04 0.27479E-03 -0.21453E-04 2428 0.934E-03 0.741E-02
RMM: 14 -0.156152510582E+04 0.13472E-03 -0.76737E-05 2236 0.586E-03 0.343E-02
RMM: 15 -0.156152509481E+04 0.11011E-04 -0.32693E-05 1649 0.351E-03 0.258E-02
RMM: 16 -0.156152509129E+04 0.35217E-05 -0.13523E-05 1367 0.236E-03
647 T= 1483. E= -.14728892E+04 F= -.15615251E+04 E0= -.15614961E+04 EK= 0.55021E+02 SP= 0.34E+02 SK= 0.32E-01
Information: wavefunction orthogonal band 1210 0.8334
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156088412754E+04 0.64097E+00 -0.15015E+00 2420 0.877E-01 0.616E-01
RMM: 2 -0.156094141648E+04 -0.57289E-01 -0.37762E-01 2913 0.326E-01 0.100E+00
RMM: 3 -0.156123278550E+04 -0.29137E+00 -0.67024E-02 2643 0.142E-01 0.370E+00
RMM: 4 -0.156111720299E+04 0.11558E+00 -0.36085E-02 2484 0.110E-01 0.346E+00
RMM: 5 -0.156099790145E+04 0.11930E+00 -0.16968E-02 2499 0.783E-02 0.156E+00
RMM: 6 -0.156095412080E+04 0.43781E-01 -0.12121E-02 2561 0.603E-02 0.827E-01
RMM: 7 -0.156092585784E+04 0.28263E-01 -0.49357E-03 2469 0.425E-02 0.364E-01
RMM: 8 -0.156092738272E+04 -0.15249E-02 -0.29524E-03 2544 0.306E-02 0.362E-01
RMM: 9 -0.156093466243E+04 -0.72797E-02 -0.30024E-03 2653 0.265E-02 0.615E-01
RMM: 10 -0.156092460312E+04 0.10059E-01 -0.20531E-03 2614 0.246E-02 0.295E-01
RMM: 11 -0.156092452333E+04 0.79787E-04 -0.13344E-03 2575 0.219E-02 0.215E-01
RMM: 12 -0.156092390400E+04 0.61933E-03 -0.71998E-04 2504 0.168E-02 0.146E-01
RMM: 13 -0.156092353840E+04 0.36560E-03 -0.25674E-04 2416 0.106E-02 0.820E-02
RMM: 14 -0.156092336572E+04 0.17268E-03 -0.79701E-05 2275 0.588E-03 0.378E-02
RMM: 15 -0.156092334849E+04 0.17233E-04 -0.28161E-05 1603 0.341E-03 0.261E-02
RMM: 16 -0.156092334283E+04 0.56622E-05 -0.12031E-05 1367 0.228E-03
648 T= 1476. E= -.14728628E+04 F= -.15609233E+04 E0= -.15608960E+04 EK= 0.54748E+02 SP= 0.33E+02 SK= 0.37E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156082411682E+04 0.99232E-01 -0.14207E+00 2420 0.842E-01 0.603E-01
RMM: 2 -0.156105183156E+04 -0.22771E+00 -0.39480E-01 2921 0.319E-01 0.270E+00
RMM: 3 -0.156090924060E+04 0.14259E+00 -0.61711E-02 2621 0.138E-01 0.151E+00
RMM: 4 -0.156100127781E+04 -0.92037E-01 -0.41783E-02 2591 0.108E-01 0.289E+00
RMM: 5 -0.156111735143E+04 -0.11607E+00 -0.26324E-02 2538 0.885E-02 0.331E+00
RMM: 6 -0.156088061565E+04 0.23674E+00 -0.12977E-02 2498 0.672E-02 0.777E-01
RMM: 7 -0.156086491160E+04 0.15704E-01 -0.44001E-03 2448 0.469E-02 0.333E-01
RMM: 8 -0.156088044305E+04 -0.15531E-01 -0.47440E-03 2600 0.343E-02 0.746E-01
RMM: 9 -0.156086520949E+04 0.15234E-01 -0.25558E-03 2541 0.277E-02 0.282E-01
RMM: 10 -0.156086476958E+04 0.43991E-03 -0.13611E-03 2504 0.228E-02 0.241E-01
RMM: 11 -0.156086424120E+04 0.52838E-03 -0.90108E-04 2527 0.182E-02 0.140E-01
RMM: 12 -0.156086439764E+04 -0.15644E-03 -0.51879E-04 2539 0.127E-02 0.122E-01
RMM: 13 -0.156086383415E+04 0.56348E-03 -0.15174E-04 2351 0.778E-03 0.547E-02
RMM: 14 -0.156086379233E+04 0.41826E-04 -0.63004E-05 2038 0.483E-03 0.296E-02
RMM: 15 -0.156086378606E+04 0.62657E-05 -0.26285E-05 1605 0.302E-03
649 T= 1483. E= -.14728719E+04 F= -.15608638E+04 E0= -.15608401E+04 EK= 0.55003E+02 SP= 0.33E+02 SK= 0.41E-01
Information: wavefunction orthogonal band 1210 0.8865
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156121720872E+04 -0.35342E+00 -0.14139E+00 2421 0.840E-01 0.655E-01
RMM: 2 -0.156186132176E+04 -0.64411E+00 -0.41386E-01 2893 0.323E-01 0.456E+00
RMM: 3 -0.156127488581E+04 0.58644E+00 -0.77294E-02 2543 0.157E-01 0.118E+00
RMM: 4 -0.156143667186E+04 -0.16179E+00 -0.62623E-02 2641 0.122E-01 0.238E+00
RMM: 5 -0.156148661977E+04 -0.49948E-01 -0.29244E-02 2500 0.945E-02 0.362E+00
RMM: 6 -0.156126920761E+04 0.21741E+00 -0.11482E-02 2466 0.648E-02 0.813E-01
RMM: 7 -0.156126197195E+04 0.72357E-02 -0.76062E-03 2588 0.501E-02 0.378E-01
RMM: 8 -0.156128816749E+04 -0.26196E-01 -0.75102E-03 2677 0.381E-02 0.854E-01
RMM: 9 -0.156125703681E+04 0.31131E-01 -0.38802E-03 2558 0.349E-02 0.281E-01
RMM: 10 -0.156125702736E+04 0.94449E-05 -0.16069E-03 2467 0.255E-02 0.236E-01
RMM: 11 -0.156125686550E+04 0.16186E-03 -0.92762E-04 2472 0.191E-02 0.184E-01
RMM: 12 -0.156125647651E+04 0.38899E-03 -0.49725E-04 2494 0.135E-02 0.106E-01
RMM: 13 -0.156125614962E+04 0.32689E-03 -0.15319E-04 2338 0.792E-03 0.559E-02
RMM: 14 -0.156125612142E+04 0.28202E-04 -0.71023E-05 2145 0.491E-03 0.380E-02
RMM: 15 -0.156125610330E+04 0.18119E-04 -0.28997E-05 1643 0.328E-03 0.272E-02
RMM: 16 -0.156125609645E+04 0.68511E-05 -0.13081E-05 1367 0.227E-03
650 T= 1502. E= -.14729004E+04 F= -.15612561E+04 E0= -.15612384E+04 EK= 0.55710E+02 SP= 0.33E+02 SK= 0.43E-01
Information: wavefunction orthogonal band 1205 0.8742
Information: wavefunction orthogonal band 1209 0.8778
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156165940980E+04 -0.40331E+00 -0.14739E+00 2420 0.869E-01 0.681E-01
RMM: 2 -0.156194955717E+04 -0.29015E+00 -0.39086E-01 2903 0.324E-01 0.308E+00
RMM: 3 -0.156174511444E+04 0.20444E+00 -0.67959E-02 2598 0.146E-01 0.164E+00
RMM: 4 -0.156225591553E+04 -0.51080E+00 -0.62564E-02 2540 0.130E-01 0.569E+00
RMM: 5 -0.156192571825E+04 0.33020E+00 -0.42216E-02 2563 0.111E-01 0.236E+00
RMM: 6 -0.156170267501E+04 0.22304E+00 -0.15246E-02 2464 0.797E-02 0.495E-01
RMM: 7 -0.156170152162E+04 0.11534E-02 -0.76230E-03 2558 0.497E-02 0.502E-01
RMM: 8 -0.156169923900E+04 0.22826E-02 -0.30399E-03 2455 0.337E-02 0.311E-01
RMM: 9 -0.156170271076E+04 -0.34718E-02 -0.21136E-03 2547 0.259E-02 0.389E-01
RMM: 10 -0.156170267726E+04 0.33497E-04 -0.19944E-03 2648 0.216E-02 0.370E-01
RMM: 11 -0.156169912825E+04 0.35490E-02 -0.13225E-03 2611 0.200E-02 0.214E-01
RMM: 12 -0.156169811756E+04 0.10107E-02 -0.60633E-04 2494 0.153E-02 0.109E-01
RMM: 13 -0.156169791012E+04 0.20744E-03 -0.18870E-04 2356 0.914E-03 0.606E-02
RMM: 14 -0.156169781651E+04 0.93615E-04 -0.71718E-05 2192 0.535E-03 0.384E-02
RMM: 15 -0.156169780462E+04 0.11887E-04 -0.30835E-05 1652 0.344E-03 0.265E-02
RMM: 16 -0.156169779684E+04 0.77772E-05 -0.14198E-05 1376 0.240E-03
651 T= 1522. E= -.14729383E+04 F= -.15616978E+04 E0= -.15616867E+04 EK= 0.56459E+02 SP= 0.32E+02 SK= 0.40E-01
Information: wavefunction orthogonal band 1206 0.8997
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156163761378E+04 0.60191E-01 -0.15030E+00 2420 0.878E-01 0.680E-01
RMM: 2 -0.156171553191E+04 -0.77918E-01 -0.37407E-01 2900 0.327E-01 0.131E+00
RMM: 3 -0.156200247131E+04 -0.28694E+00 -0.70292E-02 2631 0.145E-01 0.403E+00
RMM: 4 -0.156196293374E+04 0.39538E-01 -0.51595E-02 2535 0.121E-01 0.275E+00
RMM: 5 -0.156185618596E+04 0.10675E+00 -0.25297E-02 2516 0.884E-02 0.304E+00
RMM: 6 -0.156168475039E+04 0.17144E+00 -0.16228E-02 2526 0.728E-02 0.800E-01
RMM: 7 -0.156167833777E+04 0.64126E-02 -0.71465E-03 2535 0.495E-02 0.355E-01
RMM: 8 -0.156169961208E+04 -0.21274E-01 -0.53347E-03 2578 0.361E-02 0.677E-01
RMM: 9 -0.156167879369E+04 0.20818E-01 -0.30749E-03 2547 0.288E-02 0.346E-01
RMM: 10 -0.156167712850E+04 0.16652E-02 -0.14989E-03 2487 0.245E-02 0.230E-01
RMM: 11 -0.156167758625E+04 -0.45775E-03 -0.11054E-03 2517 0.207E-02 0.213E-01
RMM: 12 -0.156167703971E+04 0.54654E-03 -0.77825E-04 2527 0.169E-02 0.139E-01
RMM: 13 -0.156167660074E+04 0.43897E-03 -0.28063E-04 2416 0.110E-02 0.833E-02
RMM: 14 -0.156167651012E+04 0.90626E-04 -0.98655E-05 2305 0.656E-03 0.415E-02
RMM: 15 -0.156167647090E+04 0.39212E-04 -0.44268E-05 1787 0.383E-03 0.335E-02
RMM: 16 -0.156167646191E+04 0.89936E-05 -0.16595E-05 1404 0.262E-03
652 T= 1529. E= -.14729660E+04 F= -.15616765E+04 E0= -.15616700E+04 EK= 0.56738E+02 SP= 0.32E+02 SK= 0.35E-01
Information: wavefunction orthogonal band 1207 0.8959
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156084753543E+04 0.82894E+00 -0.15912E+00 2420 0.905E-01 0.683E-01
RMM: 2 -0.156114766458E+04 -0.30013E+00 -0.37658E-01 2847 0.345E-01 0.322E+00
RMM: 3 -0.156093385411E+04 0.21381E+00 -0.73610E-02 2625 0.150E-01 0.157E+00
RMM: 4 -0.156152822476E+04 -0.59437E+00 -0.57794E-02 2578 0.123E-01 0.557E+00
RMM: 5 -0.156097349201E+04 0.55473E+00 -0.30264E-02 2508 0.101E-01 0.209E+00
RMM: 6 -0.156089354619E+04 0.79946E-01 -0.15480E-02 2509 0.780E-02 0.604E-01
RMM: 7 -0.156089085459E+04 0.26916E-02 -0.67659E-03 2582 0.461E-02 0.443E-01
RMM: 8 -0.156091874468E+04 -0.27890E-01 -0.58960E-03 2621 0.359E-02 0.746E-01
RMM: 9 -0.156088836714E+04 0.30378E-01 -0.31947E-03 2546 0.300E-02 0.332E-01
RMM: 10 -0.156088809443E+04 0.27270E-03 -0.18666E-03 2552 0.253E-02 0.247E-01
RMM: 11 -0.156088791547E+04 0.17897E-03 -0.10407E-03 2479 0.203E-02 0.182E-01
RMM: 12 -0.156088733876E+04 0.57671E-03 -0.49716E-04 2441 0.147E-02 0.935E-02
RMM: 13 -0.156088721906E+04 0.11970E-03 -0.18455E-04 2422 0.843E-03 0.716E-02
RMM: 14 -0.156088707299E+04 0.14607E-03 -0.71460E-05 2143 0.514E-03 0.363E-02
RMM: 15 -0.156088705077E+04 0.22226E-04 -0.31824E-05 1656 0.349E-03 0.235E-02
RMM: 16 -0.156088704735E+04 0.34132E-05 -0.13329E-05 1368 0.234E-03
653 T= 1517. E= -.14729458E+04 F= -.15608870E+04 E0= -.15608816E+04 EK= 0.56270E+02 SP= 0.32E+02 SK= 0.30E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155959142856E+04 0.12956E+01 -0.17885E+00 2420 0.962E-01 0.666E-01
RMM: 2 -0.155977672130E+04 -0.18529E+00 -0.40815E-01 2841 0.364E-01 0.244E+00
RMM: 3 -0.155971270169E+04 0.64020E-01 -0.78368E-02 2701 0.152E-01 0.186E+00
RMM: 4 -0.155989719266E+04 -0.18449E+00 -0.51042E-02 2604 0.113E-01 0.238E+00
RMM: 5 -0.155985037753E+04 0.46815E-01 -0.24552E-02 2511 0.851E-02 0.391E+00
RMM: 6 -0.155963910398E+04 0.21127E+00 -0.17671E-02 2530 0.793E-02 0.611E-01
RMM: 7 -0.155963971545E+04 -0.61147E-03 -0.83542E-03 2584 0.528E-02 0.508E-01
RMM: 8 -0.155965161218E+04 -0.11897E-01 -0.54857E-03 2565 0.377E-02 0.760E-01
RMM: 9 -0.155964197435E+04 0.96378E-02 -0.42970E-03 2579 0.350E-02 0.497E-01
RMM: 10 -0.155963542898E+04 0.65454E-02 -0.20893E-03 2499 0.288E-02 0.221E-01
RMM: 11 -0.155963589709E+04 -0.46810E-03 -0.12574E-03 2489 0.219E-02 0.201E-01
RMM: 12 -0.155963480621E+04 0.10909E-02 -0.57013E-04 2457 0.154E-02 0.108E-01
RMM: 13 -0.155963459031E+04 0.21590E-03 -0.20177E-04 2397 0.953E-03 0.654E-02
RMM: 14 -0.155963452870E+04 0.61607E-04 -0.81139E-05 2244 0.555E-03 0.395E-02
RMM: 15 -0.155963449712E+04 0.31581E-04 -0.37540E-05 1727 0.359E-03 0.266E-02
RMM: 16 -0.155963448553E+04 0.11591E-04 -0.14149E-05 1385 0.237E-03 0.209E-02
RMM: 17 -0.155963448025E+04 0.52823E-05 -0.79874E-06 1367 0.181E-03
654 T= 1492. E= -.14728922E+04 F= -.15596345E+04 E0= -.15596268E+04 EK= 0.55352E+02 SP= 0.31E+02 SK= 0.29E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155867790184E+04 0.95658E+00 -0.17977E+00 2420 0.963E-01 0.663E-01
RMM: 2 -0.155872292301E+04 -0.45021E-01 -0.42786E-01 2881 0.362E-01 0.579E-01
RMM: 3 -0.155901539903E+04 -0.29248E+00 -0.95311E-02 2650 0.166E-01 0.392E+00
RMM: 4 -0.155906186821E+04 -0.46469E-01 -0.45047E-02 2509 0.117E-01 0.417E+00
RMM: 5 -0.155873393542E+04 0.32793E+00 -0.22605E-02 2484 0.945E-02 0.825E-01
RMM: 6 -0.155873238285E+04 0.15526E-02 -0.12157E-02 2621 0.605E-02 0.614E-01
RMM: 7 -0.155877271026E+04 -0.40327E-01 -0.59608E-03 2571 0.370E-02 0.141E+00
RMM: 8 -0.155875363890E+04 0.19071E-01 -0.76953E-03 2754 0.427E-02 0.798E-01
RMM: 9 -0.155872562870E+04 0.28010E-01 -0.46522E-03 2657 0.349E-02 0.391E-01
RMM: 10 -0.155872301620E+04 0.26125E-02 -0.19892E-03 2503 0.286E-02 0.238E-01
RMM: 11 -0.155872400376E+04 -0.98756E-03 -0.14318E-03 2531 0.233E-02 0.247E-01
RMM: 12 -0.155872276705E+04 0.12367E-02 -0.77861E-04 2489 0.177E-02 0.125E-01
RMM: 13 -0.155872255591E+04 0.21114E-03 -0.27683E-04 2416 0.112E-02 0.864E-02
RMM: 14 -0.155872241878E+04 0.13713E-03 -0.96310E-05 2281 0.641E-03 0.452E-02
RMM: 15 -0.155872237650E+04 0.42275E-04 -0.38766E-05 1769 0.383E-03 0.270E-02
RMM: 16 -0.155872236841E+04 0.80927E-05 -0.14237E-05 1381 0.244E-03
655 T= 1476. E= -.14728485E+04 F= -.15587224E+04 E0= -.15587114E+04 EK= 0.54768E+02 SP= 0.31E+02 SK= 0.32E-01
Information: wavefunction orthogonal band 1209 0.8775
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155870715977E+04 0.15217E-01 -0.15426E+00 2420 0.880E-01 0.619E-01
RMM: 2 -0.155901721030E+04 -0.31005E+00 -0.41157E-01 2879 0.340E-01 0.332E+00
RMM: 3 -0.155877894253E+04 0.23827E+00 -0.73385E-02 2606 0.152E-01 0.127E+00
RMM: 4 -0.155882141022E+04 -0.42468E-01 -0.34500E-02 2630 0.101E-01 0.235E+00
RMM: 5 -0.155886115248E+04 -0.39742E-01 -0.16313E-02 2508 0.706E-02 0.212E+00
RMM: 6 -0.155877437491E+04 0.86778E-01 -0.10410E-02 2528 0.561E-02 0.837E-01
RMM: 7 -0.155875069866E+04 0.23676E-01 -0.47990E-03 2485 0.430E-02 0.446E-01
RMM: 8 -0.155875714059E+04 -0.64419E-02 -0.45274E-03 2601 0.368E-02 0.593E-01
RMM: 9 -0.155875972022E+04 -0.25796E-02 -0.36030E-03 2644 0.294E-02 0.515E-01
RMM: 10 -0.155874959293E+04 0.10127E-01 -0.23182E-03 2622 0.269E-02 0.242E-01
RMM: 11 -0.155874892491E+04 0.66802E-03 -0.10208E-03 2472 0.204E-02 0.179E-01
RMM: 12 -0.155874864135E+04 0.28356E-03 -0.45833E-04 2433 0.140E-02 0.104E-01
RMM: 13 -0.155874840197E+04 0.23938E-03 -0.15985E-04 2353 0.841E-03 0.575E-02
RMM: 14 -0.155874832917E+04 0.72802E-04 -0.54430E-05 1990 0.447E-03 0.379E-02
RMM: 15 -0.155874830317E+04 0.25998E-04 -0.23814E-05 1540 0.288E-03 0.251E-02
RMM: 16 -0.155874829470E+04 0.84668E-05 -0.10269E-05 1367 0.205E-03
656 T= 1485. E= -.14728705E+04 F= -.15587483E+04 E0= -.15587351E+04 EK= 0.55078E+02 SP= 0.31E+02 SK= 0.36E-01
Information: wavefunction orthogonal band 1210 0.8931
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155942500752E+04 -0.67670E+00 -0.14929E+00 2420 0.859E-01 0.632E-01
RMM: 2 -0.155976270887E+04 -0.33770E+00 -0.40501E-01 2876 0.335E-01 0.352E+00
RMM: 3 -0.155949439447E+04 0.26831E+00 -0.71700E-02 2578 0.152E-01 0.129E+00
RMM: 4 -0.155977424454E+04 -0.27985E+00 -0.46995E-02 2565 0.116E-01 0.467E+00
RMM: 5 -0.155956046482E+04 0.21378E+00 -0.24618E-02 2513 0.888E-02 0.150E+00
RMM: 6 -0.155947870532E+04 0.81760E-01 -0.10858E-02 2500 0.639E-02 0.665E-01
RMM: 7 -0.155946757372E+04 0.11132E-01 -0.51034E-03 2504 0.432E-02 0.437E-01
RMM: 8 -0.155948226799E+04 -0.14694E-01 -0.51451E-03 2618 0.363E-02 0.736E-01
RMM: 9 -0.155946952781E+04 0.12740E-01 -0.32019E-03 2591 0.295E-02 0.350E-01
RMM: 10 -0.155946702768E+04 0.25001E-02 -0.20721E-03 2601 0.248E-02 0.258E-01
RMM: 11 -0.155946588506E+04 0.11426E-02 -0.10755E-03 2495 0.202E-02 0.171E-01
RMM: 12 -0.155946557856E+04 0.30650E-03 -0.46907E-04 2444 0.143E-02 0.106E-01
RMM: 13 -0.155946541268E+04 0.16588E-03 -0.14830E-04 2365 0.825E-03 0.681E-02
RMM: 14 -0.155946531119E+04 0.10149E-03 -0.57470E-05 2007 0.480E-03 0.383E-02
RMM: 15 -0.155946530773E+04 0.34629E-05 -0.26275E-05 1595 0.303E-03
657 T= 1511. E= -.14729244E+04 F= -.15594653E+04 E0= -.15594513E+04 EK= 0.56064E+02 SP= 0.30E+02 SK= 0.37E-01
Information: wavefunction orthogonal band 1202 0.8923
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156012423458E+04 -0.65892E+00 -0.16129E+00 2420 0.920E-01 0.723E-01
RMM: 2 -0.156022019298E+04 -0.95958E-01 -0.36452E-01 2834 0.343E-01 0.167E+00
RMM: 3 -0.156039696572E+04 -0.17677E+00 -0.74615E-02 2643 0.150E-01 0.309E+00
RMM: 4 -0.156030964906E+04 0.87317E-01 -0.43564E-02 2558 0.114E-01 0.316E+00
RMM: 5 -0.156036308378E+04 -0.53435E-01 -0.25225E-02 2527 0.892E-02 0.287E+00
RMM: 6 -0.156017586135E+04 0.18722E+00 -0.11706E-02 2485 0.657E-02 0.749E-01
RMM: 7 -0.156016361069E+04 0.12251E-01 -0.54323E-03 2473 0.490E-02 0.432E-01
RMM: 8 -0.156016335966E+04 0.25103E-03 -0.36348E-03 2600 0.323E-02 0.278E-01
RMM: 9 -0.156016635420E+04 -0.29945E-02 -0.24774E-03 2563 0.272E-02 0.343E-01
RMM: 10 -0.156016633586E+04 0.18347E-04 -0.19251E-03 2610 0.225E-02 0.403E-01
RMM: 11 -0.156016445998E+04 0.18759E-02 -0.15900E-03 2657 0.202E-02 0.246E-01
RMM: 12 -0.156016216367E+04 0.22963E-02 -0.68411E-04 2512 0.158E-02 0.134E-01
RMM: 13 -0.156016184383E+04 0.31983E-03 -0.21602E-04 2403 0.101E-02 0.528E-02
RMM: 14 -0.156016184417E+04 -0.33491E-06 -0.79389E-05 2202 0.546E-03
658 T= 1538. E= -.14729607E+04 F= -.15601618E+04 E0= -.15601479E+04 EK= 0.57042E+02 SP= 0.30E+02 SK= 0.32E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156036393233E+04 -0.20209E+00 -0.17196E+00 2420 0.957E-01 0.756E-01
RMM: 2 -0.156041788226E+04 -0.53950E-01 -0.36433E-01 2823 0.354E-01 0.708E-01
RMM: 3 -0.156142798079E+04 -0.10101E+01 -0.10916E-01 2646 0.167E-01 0.620E+00
RMM: 4 -0.156061160572E+04 0.81638E+00 -0.67566E-02 2486 0.147E-01 0.256E+00
RMM: 5 -0.156079818573E+04 -0.18658E+00 -0.43565E-02 2533 0.117E-01 0.452E+00
RMM: 6 -0.156043965319E+04 0.35853E+00 -0.26878E-02 2536 0.914E-02 0.152E+00
RMM: 7 -0.156040474010E+04 0.34913E-01 -0.11490E-02 2485 0.696E-02 0.409E-01
RMM: 8 -0.156040681956E+04 -0.20795E-02 -0.50941E-03 2556 0.398E-02 0.405E-01
RMM: 9 -0.156041660397E+04 -0.97844E-02 -0.39653E-03 2595 0.316E-02 0.596E-01
RMM: 10 -0.156040335215E+04 0.13252E-01 -0.25811E-03 2596 0.266E-02 0.253E-01
RMM: 11 -0.156040283982E+04 0.51233E-03 -0.12406E-03 2486 0.223E-02 0.224E-01
RMM: 12 -0.156040220272E+04 0.63710E-03 -0.59935E-04 2433 0.169E-02 0.120E-01
RMM: 13 -0.156040201952E+04 0.18320E-03 -0.23086E-04 2421 0.103E-02 0.667E-02
RMM: 14 -0.156040199260E+04 0.26925E-04 -0.91278E-05 2324 0.613E-03 0.479E-02
RMM: 15 -0.156040196880E+04 0.23795E-04 -0.36071E-05 1731 0.385E-03 0.282E-02
RMM: 16 -0.156040196017E+04 0.86371E-05 -0.17298E-05 1421 0.254E-03
659 T= 1552. E= -.14729576E+04 F= -.15604020E+04 E0= -.15603878E+04 EK= 0.57573E+02 SP= 0.30E+02 SK= 0.24E-01
Information: wavefunction orthogonal band 1207 0.8631
Information: wavefunction orthogonal band 1210 0.8728
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156022634252E+04 0.17563E+00 -0.17082E+00 2420 0.954E-01 0.684E-01
RMM: 2 -0.156042162559E+04 -0.19528E+00 -0.37330E-01 2821 0.354E-01 0.216E+00
RMM: 3 -0.156038243507E+04 0.39191E-01 -0.73826E-02 2688 0.148E-01 0.232E+00
RMM: 4 -0.156041950272E+04 -0.37068E-01 -0.56148E-02 2537 0.122E-01 0.219E+00
RMM: 5 -0.156030496035E+04 0.11454E+00 -0.22673E-02 2465 0.907E-02 0.150E+00
RMM: 6 -0.156044099466E+04 -0.13603E+00 -0.16795E-02 2563 0.644E-02 0.304E+00
RMM: 7 -0.156026650326E+04 0.17449E+00 -0.97974E-03 2525 0.600E-02 0.389E-01
RMM: 8 -0.156026986937E+04 -0.33661E-02 -0.47693E-03 2537 0.422E-02 0.404E-01
RMM: 9 -0.156028679571E+04 -0.16926E-01 -0.51935E-03 2687 0.332E-02 0.646E-01
RMM: 10 -0.156026588509E+04 0.20911E-01 -0.32355E-03 2628 0.301E-02 0.303E-01
RMM: 11 -0.156026646888E+04 -0.58379E-03 -0.19096E-03 2597 0.242E-02 0.254E-01
RMM: 12 -0.156026542023E+04 0.10487E-02 -0.79268E-04 2494 0.164E-02 0.128E-01
RMM: 13 -0.156026478559E+04 0.63464E-03 -0.27130E-04 2435 0.108E-02 0.793E-02
RMM: 14 -0.156026469147E+04 0.94116E-04 -0.11401E-04 2333 0.685E-03 0.532E-02
RMM: 15 -0.156026466809E+04 0.23380E-04 -0.52569E-05 1929 0.447E-03 0.303E-02
RMM: 16 -0.156026465851E+04 0.95794E-05 -0.20727E-05 1481 0.278E-03
660 T= 1555. E= -.14729317E+04 F= -.15602647E+04 E0= -.15602497E+04 EK= 0.57701E+02 SP= 0.30E+02 SK= 0.15E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156007606081E+04 0.18861E+00 -0.16583E+00 2420 0.949E-01 0.687E-01
RMM: 2 -0.156011802188E+04 -0.41961E-01 -0.36169E-01 2852 0.342E-01 0.798E-01
RMM: 3 -0.156091150953E+04 -0.79349E+00 -0.95948E-02 2581 0.170E-01 0.636E+00
RMM: 4 -0.156023621166E+04 0.67530E+00 -0.47680E-02 2480 0.127E-01 0.205E+00
RMM: 5 -0.156029978512E+04 -0.63573E-01 -0.24729E-02 2536 0.913E-02 0.285E+00
RMM: 6 -0.156013777606E+04 0.16201E+00 -0.13663E-02 2535 0.654E-02 0.100E+00
RMM: 7 -0.156011821934E+04 0.19557E-01 -0.74123E-03 2509 0.519E-02 0.498E-01
RMM: 8 -0.156013846713E+04 -0.20248E-01 -0.56557E-03 2579 0.388E-02 0.789E-01
RMM: 9 -0.156011709529E+04 0.21372E-01 -0.37702E-03 2584 0.317E-02 0.315E-01
RMM: 10 -0.156011520368E+04 0.18916E-02 -0.16595E-03 2483 0.251E-02 0.255E-01
RMM: 11 -0.156011480010E+04 0.40358E-03 -0.13184E-03 2528 0.223E-02 0.216E-01
RMM: 12 -0.156011414328E+04 0.65681E-03 -0.67509E-04 2458 0.175E-02 0.132E-01
RMM: 13 -0.156011398905E+04 0.15423E-03 -0.25193E-04 2412 0.105E-02 0.752E-02
RMM: 14 -0.156011386222E+04 0.12683E-03 -0.87981E-05 2310 0.610E-03 0.439E-02
RMM: 15 -0.156011383666E+04 0.25559E-04 -0.42274E-05 1816 0.393E-03 0.310E-02
RMM: 16 -0.156011383564E+04 0.10245E-05 -0.21365E-05 1478 0.282E-03
661 T= 1557. E= -.14729096E+04 F= -.15601138E+04 E0= -.15600950E+04 EK= 0.57759E+02 SP= 0.29E+02 SK= 0.87E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156020141390E+04 -0.87577E-01 -0.16085E+00 2420 0.945E-01 0.789E-01
RMM: 2 -0.156025066974E+04 -0.49256E-01 -0.36468E-01 2864 0.335E-01 0.823E-01
RMM: 3 -0.156053688159E+04 -0.28621E+00 -0.10483E-01 2615 0.172E-01 0.376E+00
RMM: 4 -0.156117113599E+04 -0.63425E+00 -0.81112E-02 2511 0.148E-01 0.552E+00
RMM: 5 -0.156028201383E+04 0.88912E+00 -0.40405E-02 2499 0.118E-01 0.143E+00
RMM: 6 -0.156036856165E+04 -0.86548E-01 -0.17204E-02 2525 0.754E-02 0.258E+00
RMM: 7 -0.156024287652E+04 0.12569E+00 -0.11570E-02 2558 0.592E-02 0.454E-01
RMM: 8 -0.156024072465E+04 0.21519E-02 -0.41509E-03 2442 0.425E-02 0.411E-01
RMM: 9 -0.156024089670E+04 -0.17205E-03 -0.21980E-03 2462 0.298E-02 0.381E-01
RMM: 10 -0.156024341559E+04 -0.25189E-02 -0.18285E-03 2568 0.219E-02 0.396E-01
RMM: 11 -0.156024041223E+04 0.30034E-02 -0.16358E-03 2635 0.221E-02 0.249E-01
RMM: 12 -0.156023903616E+04 0.13761E-02 -0.97793E-04 2571 0.180E-02 0.151E-01
RMM: 13 -0.156023862330E+04 0.41286E-03 -0.33781E-04 2433 0.119E-02 0.952E-02
RMM: 14 -0.156023845646E+04 0.16684E-03 -0.12037E-04 2321 0.721E-03 0.504E-02
RMM: 15 -0.156023841073E+04 0.45733E-04 -0.45768E-05 1877 0.435E-03 0.350E-02
RMM: 16 -0.156023840074E+04 0.99913E-05 -0.19733E-05 1466 0.272E-03
662 T= 1564. E= -.14729084E+04 F= -.15602384E+04 E0= -.15602114E+04 EK= 0.58019E+02 SP= 0.29E+02 SK= 0.36E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156052150781E+04 -0.28310E+00 -0.15821E+00 2421 0.931E-01 0.769E-01
RMM: 2 -0.156075151282E+04 -0.23001E+00 -0.37787E-01 2865 0.336E-01 0.314E+00
RMM: 3 -0.156067551439E+04 0.75998E-01 -0.72662E-02 2609 0.151E-01 0.269E+00
RMM: 4 -0.156079683768E+04 -0.12132E+00 -0.56673E-02 2634 0.121E-01 0.210E+00
RMM: 5 -0.156079884770E+04 -0.20100E-02 -0.27818E-02 2514 0.880E-02 0.325E+00
RMM: 6 -0.156057583736E+04 0.22301E+00 -0.17459E-02 2549 0.714E-02 0.929E-01
RMM: 7 -0.156056252028E+04 0.13317E-01 -0.64628E-03 2477 0.511E-02 0.433E-01
RMM: 8 -0.156058048875E+04 -0.17968E-01 -0.61578E-03 2625 0.384E-02 0.819E-01
RMM: 9 -0.156056369579E+04 0.16793E-01 -0.40515E-03 2585 0.343E-02 0.408E-01
RMM: 10 -0.156056155411E+04 0.21417E-02 -0.18109E-03 2488 0.265E-02 0.237E-01
RMM: 11 -0.156056098679E+04 0.56731E-03 -0.12524E-03 2500 0.218E-02 0.218E-01
RMM: 12 -0.156056002588E+04 0.96091E-03 -0.57497E-04 2457 0.157E-02 0.132E-01
RMM: 13 -0.156055977899E+04 0.24689E-03 -0.18263E-04 2372 0.940E-03 0.736E-02
RMM: 14 -0.156055973531E+04 0.43678E-04 -0.61465E-05 2103 0.523E-03 0.390E-02
RMM: 15 -0.156055972229E+04 0.13025E-04 -0.27630E-05 1588 0.326E-03 0.285E-02
RMM: 16 -0.156055971800E+04 0.42855E-05 -0.12626E-05 1368 0.229E-03
663 T= 1574. E= -.14729274E+04 F= -.15605597E+04 E0= -.15605243E+04 EK= 0.58394E+02 SP= 0.29E+02 SK= 0.47E-03
Information: wavefunction orthogonal band 1209 0.8617
Information: wavefunction orthogonal band 1210 0.8909
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156075553148E+04 -0.19581E+00 -0.15883E+00 2420 0.939E-01 0.704E-01
RMM: 2 -0.156095480768E+04 -0.19928E+00 -0.36204E-01 2853 0.337E-01 0.257E+00
RMM: 3 -0.156089276439E+04 0.62043E-01 -0.68955E-02 2621 0.147E-01 0.214E+00
RMM: 4 -0.156116875130E+04 -0.27599E+00 -0.54529E-02 2517 0.127E-01 0.541E+00
RMM: 5 -0.156098926582E+04 0.17949E+00 -0.34488E-02 2538 0.104E-01 0.219E+00
RMM: 6 -0.156080946798E+04 0.17980E+00 -0.14151E-02 2480 0.751E-02 0.809E-01
RMM: 7 -0.156079359346E+04 0.15875E-01 -0.59400E-03 2477 0.491E-02 0.458E-01
RMM: 8 -0.156080585072E+04 -0.12257E-01 -0.48600E-03 2564 0.377E-02 0.769E-01
RMM: 9 -0.156079605393E+04 0.97968E-02 -0.30864E-03 2548 0.303E-02 0.413E-01
RMM: 10 -0.156079310200E+04 0.29519E-02 -0.20527E-03 2551 0.262E-02 0.307E-01
RMM: 11 -0.156079250649E+04 0.59551E-03 -0.13426E-03 2517 0.229E-02 0.222E-01
RMM: 12 -0.156079173791E+04 0.76858E-03 -0.66840E-04 2446 0.175E-02 0.116E-01
RMM: 13 -0.156079165475E+04 0.83155E-04 -0.23293E-04 2403 0.104E-02 0.827E-02
RMM: 14 -0.156079158690E+04 0.67850E-04 -0.90517E-05 2295 0.632E-03 0.487E-02
RMM: 15 -0.156079156351E+04 0.23393E-04 -0.41903E-05 1750 0.387E-03 0.323E-02
RMM: 16 -0.156079155590E+04 0.76037E-05 -0.18893E-05 1439 0.271E-03
664 T= 1580. E= -.14729393E+04 F= -.15607916E+04 E0= -.15607511E+04 EK= 0.58616E+02 SP= 0.29E+02 SK= 0.43E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156069598709E+04 0.95576E-01 -0.16173E+00 2420 0.950E-01 0.756E-01
RMM: 2 -0.156106134139E+04 -0.36535E+00 -0.37511E-01 2842 0.344E-01 0.326E+00
RMM: 3 -0.156082225564E+04 0.23909E+00 -0.75818E-02 2598 0.154E-01 0.219E+00
RMM: 4 -0.156115320317E+04 -0.33095E+00 -0.77954E-02 2554 0.142E-01 0.536E+00
RMM: 5 -0.156134773478E+04 -0.19453E+00 -0.67196E-02 2660 0.128E-01 0.408E+00
RMM: 6 -0.156075878690E+04 0.58895E+00 -0.33520E-02 2562 0.104E-01 0.102E+00
RMM: 7 -0.156074238459E+04 0.16402E-01 -0.11447E-02 2518 0.638E-02 0.696E-01
RMM: 8 -0.156074658522E+04 -0.42006E-02 -0.86529E-03 2611 0.447E-02 0.735E-01
RMM: 9 -0.156073457663E+04 0.12009E-01 -0.40530E-03 2493 0.380E-02 0.382E-01
RMM: 10 -0.156073314337E+04 0.14333E-02 -0.17379E-03 2436 0.276E-02 0.246E-01
RMM: 11 -0.156073412829E+04 -0.98492E-03 -0.15400E-03 2547 0.228E-02 0.231E-01
RMM: 12 -0.156073294094E+04 0.11874E-02 -0.85172E-04 2504 0.179E-02 0.134E-01
RMM: 13 -0.156073252502E+04 0.41592E-03 -0.32367E-04 2420 0.117E-02 0.857E-02
RMM: 14 -0.156073243119E+04 0.93828E-04 -0.11334E-04 2320 0.698E-03 0.571E-02
RMM: 15 -0.156073234632E+04 0.84869E-04 -0.57243E-05 1989 0.437E-03 0.314E-02
RMM: 16 -0.156073233773E+04 0.85872E-05 -0.26197E-05 1597 0.313E-03
665 T= 1576. E= -.14729431E+04 F= -.15607323E+04 E0= -.15606911E+04 EK= 0.58478E+02 SP= 0.29E+02 SK= 0.41E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156021726642E+04 0.51508E+00 -0.15892E+00 2420 0.940E-01 0.764E-01
RMM: 2 -0.156040704710E+04 -0.18978E+00 -0.35857E-01 2852 0.338E-01 0.241E+00
RMM: 3 -0.156041136616E+04 -0.43191E-02 -0.70614E-02 2607 0.149E-01 0.281E+00
RMM: 4 -0.156075265239E+04 -0.34129E+00 -0.77630E-02 2547 0.145E-01 0.605E+00
RMM: 5 -0.156074194567E+04 0.10707E-01 -0.64789E-02 2639 0.130E-01 0.336E+00
RMM: 6 -0.156026994852E+04 0.47200E+00 -0.27802E-02 2518 0.973E-02 0.876E-01
RMM: 7 -0.156025585102E+04 0.14097E-01 -0.98211E-03 2505 0.606E-02 0.425E-01
RMM: 8 -0.156025754483E+04 -0.16938E-02 -0.43521E-03 2508 0.389E-02 0.492E-01
RMM: 9 -0.156026155406E+04 -0.40092E-02 -0.32900E-03 2559 0.314E-02 0.546E-01
RMM: 10 -0.156025519104E+04 0.63630E-02 -0.19341E-03 2524 0.242E-02 0.343E-01
RMM: 11 -0.156025482950E+04 0.36154E-03 -0.13378E-03 2528 0.223E-02 0.229E-01
RMM: 12 -0.156025365545E+04 0.11741E-02 -0.68486E-04 2466 0.168E-02 0.140E-01
RMM: 13 -0.156025340776E+04 0.24769E-03 -0.25969E-04 2410 0.112E-02 0.689E-02
RMM: 14 -0.156025337601E+04 0.31747E-04 -0.96736E-05 2322 0.635E-03 0.495E-02
RMM: 15 -0.156025334908E+04 0.26931E-04 -0.41146E-05 1741 0.392E-03 0.286E-02
RMM: 16 -0.156025334377E+04 0.53048E-05 -0.20844E-05 1498 0.272E-03
666 T= 1560. E= -.14729332E+04 F= -.15602533E+04 E0= -.15602146E+04 EK= 0.57862E+02 SP= 0.29E+02 SK= 0.10E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155941076596E+04 0.84258E+00 -0.16755E+00 2420 0.963E-01 0.729E-01
RMM: 2 -0.155946347867E+04 -0.52713E-01 -0.37203E-01 2866 0.341E-01 0.108E+00
RMM: 3 -0.156011158274E+04 -0.64810E+00 -0.89591E-02 2556 0.166E-01 0.539E+00
RMM: 4 -0.155968088582E+04 0.43070E+00 -0.55942E-02 2507 0.132E-01 0.378E+00
RMM: 5 -0.155979320903E+04 -0.11232E+00 -0.38647E-02 2543 0.112E-01 0.395E+00
RMM: 6 -0.155947073484E+04 0.32247E+00 -0.18334E-02 2494 0.826E-02 0.979E-01
RMM: 7 -0.155945647195E+04 0.14263E-01 -0.80567E-03 2466 0.592E-02 0.557E-01
RMM: 8 -0.155948277879E+04 -0.26307E-01 -0.96720E-03 2668 0.446E-02 0.873E-01
RMM: 9 -0.155945271919E+04 0.30060E-01 -0.57743E-03 2610 0.389E-02 0.370E-01
RMM: 10 -0.155945008194E+04 0.26372E-02 -0.21358E-03 2471 0.296E-02 0.281E-01
RMM: 11 -0.155945026430E+04 -0.18236E-03 -0.17054E-03 2540 0.248E-02 0.242E-01
RMM: 12 -0.155944940723E+04 0.85707E-03 -0.86755E-04 2482 0.190E-02 0.177E-01
RMM: 13 -0.155944884065E+04 0.56657E-03 -0.31100E-04 2413 0.120E-02 0.842E-02
RMM: 14 -0.155944879904E+04 0.41618E-04 -0.10829E-04 2320 0.698E-03 0.547E-02
RMM: 15 -0.155944877062E+04 0.28412E-04 -0.46583E-05 1828 0.412E-03 0.338E-02
RMM: 16 -0.155944876154E+04 0.90879E-05 -0.17776E-05 1441 0.268E-03
667 T= 1534. E= -.14728975E+04 F= -.15594488E+04 E0= -.15594132E+04 EK= 0.56892E+02 SP= 0.30E+02 SK= 0.16E-01
Information: wavefunction orthogonal band 1209 0.8934
Information: wavefunction orthogonal band 1210 0.8759
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155871250718E+04 0.73626E+00 -0.16247E+00 2420 0.946E-01 0.745E-01
RMM: 2 -0.155889912516E+04 -0.18662E+00 -0.36956E-01 2857 0.336E-01 0.243E+00
RMM: 3 -0.155885818111E+04 0.40944E-01 -0.70992E-02 2614 0.148E-01 0.234E+00
RMM: 4 -0.155919150318E+04 -0.33332E+00 -0.61227E-02 2512 0.133E-01 0.543E+00
RMM: 5 -0.155899325332E+04 0.19825E+00 -0.41530E-02 2551 0.112E-01 0.250E+00
RMM: 6 -0.155877226545E+04 0.22099E+00 -0.19213E-02 2497 0.842E-02 0.844E-01
RMM: 7 -0.155875233892E+04 0.19927E-01 -0.74977E-03 2458 0.563E-02 0.449E-01
RMM: 8 -0.155875499126E+04 -0.26523E-02 -0.39874E-03 2487 0.386E-02 0.473E-01
RMM: 9 -0.155875831185E+04 -0.33206E-02 -0.35926E-03 2583 0.320E-02 0.620E-01
RMM: 10 -0.155875148652E+04 0.68253E-02 -0.23870E-03 2562 0.267E-02 0.320E-01
RMM: 11 -0.155875051884E+04 0.96768E-03 -0.14250E-03 2516 0.235E-02 0.205E-01
RMM: 12 -0.155874969170E+04 0.82714E-03 -0.64095E-04 2456 0.162E-02 0.135E-01
RMM: 13 -0.155874940299E+04 0.28871E-03 -0.20615E-04 2362 0.970E-03 0.742E-02
RMM: 14 -0.155874933574E+04 0.67252E-04 -0.79788E-05 2257 0.563E-03 0.398E-02
RMM: 15 -0.155874932369E+04 0.12054E-04 -0.34867E-05 1674 0.341E-03 0.302E-02
RMM: 16 -0.155874930635E+04 0.17335E-04 -0.15106E-05 1387 0.239E-03 0.183E-02
RMM: 17 -0.155874930226E+04 0.40896E-05 -0.80260E-06 1368 0.176E-03
668 T= 1510. E= -.14728546E+04 F= -.15587493E+04 E0= -.15587183E+04 EK= 0.56006E+02 SP= 0.30E+02 SK= 0.19E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155853702779E+04 0.21228E+00 -0.14766E+00 2420 0.885E-01 0.674E-01
RMM: 2 -0.155866474092E+04 -0.12771E+00 -0.36575E-01 2887 0.323E-01 0.198E+00
RMM: 3 -0.155871581426E+04 -0.51073E-01 -0.64236E-02 2626 0.141E-01 0.295E+00
RMM: 4 -0.155894399777E+04 -0.22818E+00 -0.61218E-02 2541 0.129E-01 0.442E+00
RMM: 5 -0.155886323123E+04 0.80767E-01 -0.42531E-02 2582 0.108E-01 0.230E+00
RMM: 6 -0.155859360751E+04 0.26962E+00 -0.17849E-02 2501 0.785E-02 0.888E-01
RMM: 7 -0.155857932834E+04 0.14279E-01 -0.94038E-03 2559 0.537E-02 0.426E-01
RMM: 8 -0.155859294891E+04 -0.13621E-01 -0.68633E-03 2598 0.399E-02 0.839E-01
RMM: 9 -0.155857695124E+04 0.15998E-01 -0.42137E-03 2549 0.368E-02 0.398E-01
RMM: 10 -0.155857416230E+04 0.27889E-02 -0.16360E-03 2449 0.271E-02 0.218E-01
RMM: 11 -0.155857407535E+04 0.86949E-04 -0.10339E-03 2475 0.207E-02 0.203E-01
RMM: 12 -0.155857366587E+04 0.40947E-03 -0.47928E-04 2431 0.150E-02 0.105E-01
RMM: 13 -0.155857355168E+04 0.11420E-03 -0.16633E-04 2334 0.877E-03 0.513E-02
RMM: 14 -0.155857353555E+04 0.16127E-04 -0.65978E-05 2025 0.465E-03 0.380E-02
RMM: 15 -0.155857352028E+04 0.15267E-04 -0.27486E-05 1620 0.305E-03 0.217E-02
RMM: 16 -0.155857351917E+04 0.11064E-05 -0.12262E-05 1368 0.218E-03
669 T= 1499. E= -.14728527E+04 F= -.15585735E+04 E0= -.15585493E+04 EK= 0.55596E+02 SP= 0.30E+02 SK= 0.20E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155888063944E+04 -0.30712E+00 -0.14669E+00 2420 0.874E-01 0.625E-01
RMM: 2 -0.155914682126E+04 -0.26618E+00 -0.39184E-01 2886 0.324E-01 0.258E+00
RMM: 3 -0.155896166723E+04 0.18515E+00 -0.65904E-02 2607 0.143E-01 0.151E+00
RMM: 4 -0.155917118702E+04 -0.20952E+00 -0.55448E-02 2575 0.118E-01 0.383E+00
RMM: 5 -0.155924209555E+04 -0.70909E-01 -0.39365E-02 2590 0.101E-01 0.338E+00
RMM: 6 -0.155893391313E+04 0.30818E+00 -0.19205E-02 2515 0.830E-02 0.883E-01
RMM: 7 -0.155892033651E+04 0.13577E-01 -0.79400E-03 2525 0.533E-02 0.352E-01
RMM: 8 -0.155892148780E+04 -0.11513E-02 -0.40634E-03 2569 0.354E-02 0.407E-01
RMM: 9 -0.155892960434E+04 -0.81165E-02 -0.28063E-03 2538 0.298E-02 0.497E-01
RMM: 10 -0.155892160093E+04 0.80034E-02 -0.19992E-03 2565 0.236E-02 0.311E-01
RMM: 11 -0.155891994698E+04 0.16539E-02 -0.11444E-03 2502 0.215E-02 0.218E-01
RMM: 12 -0.155891922554E+04 0.72144E-03 -0.49658E-04 2436 0.149E-02 0.102E-01
RMM: 13 -0.155891911050E+04 0.11504E-03 -0.17850E-04 2359 0.912E-03 0.500E-02
RMM: 14 -0.155891910067E+04 0.98254E-05 -0.65929E-05 2137 0.513E-03
670 T= 1501. E= -.14728721E+04 F= -.15589191E+04 E0= -.15589011E+04 EK= 0.55688E+02 SP= 0.30E+02 SK= 0.20E-01
Information: wavefunction orthogonal band 1204 0.8980
Information: wavefunction orthogonal band 1205 0.8955
Information: wavefunction orthogonal band 1207 0.9000
Information: wavefunction orthogonal band 1210 0.8921
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155946282203E+04 -0.54371E+00 -0.14289E+00 2420 0.878E-01 0.673E-01
RMM: 2 -0.155952166012E+04 -0.58838E-01 -0.33524E-01 2863 0.315E-01 0.125E+00
RMM: 3 -0.155986702268E+04 -0.34536E+00 -0.71159E-02 2636 0.145E-01 0.472E+00
RMM: 4 -0.155957606679E+04 0.29096E+00 -0.33087E-02 2464 0.114E-01 0.167E+00
RMM: 5 -0.155966682594E+04 -0.90759E-01 -0.22706E-02 2543 0.825E-02 0.254E+00
RMM: 6 -0.155952845182E+04 0.13837E+00 -0.14211E-02 2540 0.639E-02 0.803E-01
RMM: 7 -0.155950005023E+04 0.28402E-01 -0.50244E-03 2455 0.442E-02 0.411E-01
RMM: 8 -0.155949890543E+04 0.11448E-02 -0.25879E-03 2467 0.316E-02 0.329E-01
RMM: 9 -0.155949877966E+04 0.12577E-03 -0.16218E-03 2468 0.258E-02 0.279E-01
RMM: 10 -0.155949905186E+04 -0.27219E-03 -0.13519E-03 2543 0.218E-02 0.297E-01
RMM: 11 -0.155950336793E+04 -0.43161E-02 -0.16620E-03 2700 0.203E-02 0.399E-01
RMM: 12 -0.155949775947E+04 0.56085E-02 -0.98320E-04 2618 0.167E-02 0.128E-01
RMM: 13 -0.155949744973E+04 0.30974E-03 -0.21859E-04 2354 0.984E-03 0.675E-02
RMM: 14 -0.155949740450E+04 0.45229E-04 -0.71201E-05 2164 0.531E-03 0.373E-02
RMM: 15 -0.155949740137E+04 0.31386E-05 -0.33272E-05 1659 0.321E-03
671 T= 1510. E= -.14728955E+04 F= -.15594974E+04 E0= -.15594835E+04 EK= 0.56007E+02 SP= 0.31E+02 SK= 0.21E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155997053547E+04 -0.47313E+00 -0.15235E+00 2420 0.900E-01 0.734E-01
RMM: 2 -0.156004912783E+04 -0.78592E-01 -0.35827E-01 2851 0.327E-01 0.129E+00
RMM: 3 -0.156044049197E+04 -0.39136E+00 -0.84413E-02 2608 0.156E-01 0.447E+00
RMM: 4 -0.156034808937E+04 0.92403E-01 -0.63999E-02 2519 0.138E-01 0.491E+00
RMM: 5 -0.156044202150E+04 -0.93932E-01 -0.54958E-02 2594 0.124E-01 0.339E+00
RMM: 6 -0.156002617672E+04 0.41584E+00 -0.25735E-02 2512 0.948E-02 0.922E-01
RMM: 7 -0.156001317245E+04 0.13004E-01 -0.94808E-03 2496 0.608E-02 0.495E-01
RMM: 8 -0.156002686521E+04 -0.13693E-01 -0.75126E-03 2583 0.426E-02 0.896E-01
RMM: 9 -0.156000978665E+04 0.17079E-01 -0.34668E-03 2484 0.350E-02 0.338E-01
RMM: 10 -0.156000854907E+04 0.12376E-02 -0.17004E-03 2450 0.266E-02 0.265E-01
RMM: 11 -0.156000868119E+04 -0.13213E-03 -0.14032E-03 2550 0.224E-02 0.217E-01
RMM: 12 -0.156000791890E+04 0.76229E-03 -0.76459E-04 2486 0.175E-02 0.125E-01
RMM: 13 -0.156000760970E+04 0.30921E-03 -0.27505E-04 2410 0.111E-02 0.659E-02
RMM: 14 -0.156000759258E+04 0.17114E-04 -0.99332E-05 2334 0.623E-03 0.492E-02
RMM: 15 -0.156000751784E+04 0.74740E-04 -0.52841E-05 1912 0.394E-03 0.293E-02
RMM: 16 -0.156000750598E+04 0.11863E-04 -0.19261E-05 1458 0.277E-03 0.188E-02
RMM: 17 -0.156000750108E+04 0.49045E-05 -0.94763E-06 1369 0.198E-03
672 T= 1517. E= -.14729042E+04 F= -.15600075E+04 E0= -.15599962E+04 EK= 0.56263E+02 SP= 0.31E+02 SK= 0.23E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156029371622E+04 -0.28621E+00 -0.16039E+00 2420 0.921E-01 0.731E-01
RMM: 2 -0.156035295955E+04 -0.59243E-01 -0.37429E-01 2844 0.335E-01 0.112E+00
RMM: 3 -0.156086670154E+04 -0.51374E+00 -0.92847E-02 2587 0.166E-01 0.478E+00
RMM: 4 -0.156059237494E+04 0.27433E+00 -0.60193E-02 2535 0.131E-01 0.412E+00
RMM: 5 -0.156058512782E+04 0.72471E-02 -0.34629E-02 2533 0.105E-01 0.286E+00
RMM: 6 -0.156036583211E+04 0.21930E+00 -0.18656E-02 2516 0.808E-02 0.120E+00
RMM: 7 -0.156033468384E+04 0.31148E-01 -0.91308E-03 2504 0.593E-02 0.414E-01
RMM: 8 -0.156034226423E+04 -0.75804E-02 -0.50614E-03 2588 0.381E-02 0.524E-01
RMM: 9 -0.156034230761E+04 -0.43382E-04 -0.37228E-03 2598 0.292E-02 0.492E-01
RMM: 10 -0.156033337184E+04 0.89358E-02 -0.21921E-03 2545 0.275E-02 0.257E-01
RMM: 11 -0.156033364665E+04 -0.27481E-03 -0.16139E-03 2576 0.236E-02 0.229E-01
RMM: 12 -0.156033310361E+04 0.54304E-03 -0.89267E-04 2496 0.187E-02 0.174E-01
RMM: 13 -0.156033242116E+04 0.68245E-03 -0.33097E-04 2420 0.125E-02 0.754E-02
RMM: 14 -0.156033236665E+04 0.54513E-04 -0.11103E-04 2319 0.687E-03 0.492E-02
RMM: 15 -0.156033231072E+04 0.55930E-04 -0.46363E-05 1902 0.425E-03 0.345E-02
RMM: 16 -0.156033230579E+04 0.49322E-05 -0.22148E-05 1511 0.290E-03
673 T= 1518. E= -.14729052E+04 F= -.15603323E+04 E0= -.15603196E+04 EK= 0.56325E+02 SP= 0.31E+02 SK= 0.26E-01
Information: wavefunction orthogonal band 1210 0.8581
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156038694530E+04 -0.54635E-01 -0.15607E+00 2420 0.905E-01 0.710E-01
RMM: 2 -0.156054032648E+04 -0.15338E+00 -0.37379E-01 2858 0.334E-01 0.216E+00
RMM: 3 -0.156055476527E+04 -0.14439E-01 -0.71944E-02 2625 0.149E-01 0.268E+00
RMM: 4 -0.156132076348E+04 -0.76600E+00 -0.68315E-02 2539 0.137E-01 0.654E+00
RMM: 5 -0.156051925478E+04 0.80151E+00 -0.43659E-02 2532 0.120E-01 0.211E+00
RMM: 6 -0.156044146879E+04 0.77786E-01 -0.17762E-02 2478 0.863E-02 0.733E-01
RMM: 7 -0.156042911262E+04 0.12356E-01 -0.64455E-03 2487 0.496E-02 0.466E-01
RMM: 8 -0.156043348781E+04 -0.43752E-02 -0.41900E-03 2527 0.366E-02 0.557E-01
RMM: 9 -0.156043554424E+04 -0.20564E-02 -0.35652E-03 2597 0.301E-02 0.411E-01
RMM: 10 -0.156042835115E+04 0.71931E-02 -0.20073E-03 2560 0.245E-02 0.281E-01
RMM: 11 -0.156042735472E+04 0.99643E-03 -0.12388E-03 2524 0.211E-02 0.191E-01
RMM: 12 -0.156042656566E+04 0.78906E-03 -0.66890E-04 2497 0.156E-02 0.153E-01
RMM: 13 -0.156042610334E+04 0.46233E-03 -0.23199E-04 2408 0.106E-02 0.683E-02
RMM: 14 -0.156042604101E+04 0.62328E-04 -0.83003E-05 2285 0.571E-03 0.380E-02
RMM: 15 -0.156042601387E+04 0.27141E-04 -0.30519E-05 1654 0.342E-03 0.193E-02
RMM: 16 -0.156042601083E+04 0.30411E-05 -0.12981E-05 1367 0.223E-03
674 T= 1513. E= -.14729106E+04 F= -.15604260E+04 E0= -.15604073E+04 EK= 0.56134E+02 SP= 0.31E+02 SK= 0.29E-01
Information: wavefunction orthogonal band 1208 0.8855
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156020711280E+04 0.21890E+00 -0.15428E+00 2420 0.897E-01 0.675E-01
RMM: 2 -0.156026695145E+04 -0.59839E-01 -0.36739E-01 2869 0.332E-01 0.839E-01
RMM: 3 -0.156081937512E+04 -0.55242E+00 -0.83118E-02 2619 0.154E-01 0.516E+00
RMM: 4 -0.156047515069E+04 0.34422E+00 -0.59967E-02 2497 0.136E-01 0.287E+00
RMM: 5 -0.156065065238E+04 -0.17550E+00 -0.39891E-02 2545 0.110E-01 0.460E+00
RMM: 6 -0.156025960921E+04 0.39104E+00 -0.23199E-02 2522 0.895E-02 0.870E-01
RMM: 7 -0.156024978441E+04 0.98248E-02 -0.10294E-02 2536 0.604E-02 0.431E-01
RMM: 8 -0.156026744501E+04 -0.17661E-01 -0.68764E-03 2589 0.403E-02 0.683E-01
RMM: 9 -0.156025172634E+04 0.15719E-01 -0.44356E-03 2585 0.335E-02 0.383E-01
RMM: 10 -0.156024647561E+04 0.52507E-02 -0.14942E-03 2449 0.250E-02 0.231E-01
RMM: 11 -0.156024713843E+04 -0.66283E-03 -0.14441E-03 2589 0.210E-02 0.223E-01
RMM: 12 -0.156024596240E+04 0.11760E-02 -0.80410E-04 2507 0.177E-02 0.126E-01
RMM: 13 -0.156024564477E+04 0.31763E-03 -0.29630E-04 2420 0.116E-02 0.716E-02
RMM: 14 -0.156024559314E+04 0.51627E-04 -0.92828E-05 2298 0.641E-03 0.382E-02
RMM: 15 -0.156024557172E+04 0.21423E-04 -0.39685E-05 1737 0.375E-03 0.275E-02
RMM: 16 -0.156024556725E+04 0.44696E-05 -0.18041E-05 1432 0.258E-03
675 T= 1501. E= -.14728986E+04 F= -.15602456E+04 E0= -.15602195E+04 EK= 0.55677E+02 SP= 0.32E+02 SK= 0.30E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155987858358E+04 0.36699E+00 -0.15782E+00 2420 0.913E-01 0.677E-01
RMM: 2 -0.156015196437E+04 -0.27338E+00 -0.37699E-01 2859 0.340E-01 0.320E+00
RMM: 3 -0.155997375980E+04 0.17820E+00 -0.71781E-02 2577 0.152E-01 0.153E+00
RMM: 4 -0.155999694432E+04 -0.23185E-01 -0.39936E-02 2622 0.106E-01 0.173E+00
RMM: 5 -0.155993043689E+04 0.66507E-01 -0.17045E-02 2454 0.744E-02 0.680E-01
RMM: 6 -0.156002655660E+04 -0.96120E-01 -0.10450E-02 2585 0.505E-02 0.249E+00
RMM: 7 -0.155992237928E+04 0.10418E+00 -0.61823E-03 2546 0.430E-02 0.497E-01
RMM: 8 -0.155993853729E+04 -0.16158E-01 -0.66304E-03 2713 0.413E-02 0.834E-01
RMM: 9 -0.155991834850E+04 0.20189E-01 -0.36802E-03 2563 0.334E-02 0.434E-01
RMM: 10 -0.155991717980E+04 0.11687E-02 -0.17839E-03 2494 0.269E-02 0.224E-01
RMM: 11 -0.155991721195E+04 -0.32149E-04 -0.10801E-03 2506 0.195E-02 0.186E-01
RMM: 12 -0.155991646307E+04 0.74889E-03 -0.49304E-04 2467 0.141E-02 0.933E-02
RMM: 13 -0.155991625811E+04 0.20495E-03 -0.18875E-04 2423 0.846E-03 0.591E-02
RMM: 14 -0.155991617747E+04 0.80642E-04 -0.63779E-05 2049 0.511E-03 0.398E-02
RMM: 15 -0.155991616136E+04 0.16109E-04 -0.30565E-05 1635 0.326E-03 0.300E-02
RMM: 16 -0.155991615438E+04 0.69858E-05 -0.12244E-05 1367 0.220E-03
676 T= 1485. E= -.14728802E+04 F= -.15599162E+04 E0= -.15598836E+04 EK= 0.55079E+02 SP= 0.32E+02 SK= 0.29E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155963861867E+04 0.27754E+00 -0.15785E+00 2420 0.905E-01 0.621E-01
RMM: 2 -0.155996774695E+04 -0.32913E+00 -0.39757E-01 2866 0.339E-01 0.365E+00
RMM: 3 -0.155971534461E+04 0.25240E+00 -0.71339E-02 2590 0.151E-01 0.158E+00
RMM: 4 -0.156012851417E+04 -0.41317E+00 -0.60685E-02 2554 0.129E-01 0.494E+00
RMM: 5 -0.155993231012E+04 0.19620E+00 -0.42816E-02 2573 0.108E-01 0.223E+00
RMM: 6 -0.155968749619E+04 0.24481E+00 -0.15215E-02 2469 0.783E-02 0.657E-01
RMM: 7 -0.155968548848E+04 0.20077E-02 -0.81412E-03 2606 0.469E-02 0.424E-01
RMM: 8 -0.155970398304E+04 -0.18495E-01 -0.71262E-03 2624 0.401E-02 0.926E-01
RMM: 9 -0.155967952623E+04 0.24457E-01 -0.34485E-03 2512 0.344E-02 0.289E-01
RMM: 10 -0.155967902175E+04 0.50449E-03 -0.14605E-03 2460 0.248E-02 0.206E-01
RMM: 11 -0.155967903105E+04 -0.93027E-05 -0.10323E-03 2515 0.198E-02 0.189E-01
RMM: 12 -0.155967857192E+04 0.45913E-03 -0.42974E-04 2438 0.141E-02 0.999E-02
RMM: 13 -0.155967847179E+04 0.10013E-03 -0.15815E-04 2337 0.820E-03 0.478E-02
RMM: 14 -0.155967846988E+04 0.19077E-05 -0.61801E-05 2014 0.450E-03
677 T= 1471. E= -.14728761E+04 F= -.15596785E+04 E0= -.15596400E+04 EK= 0.54574E+02 SP= 0.32E+02 SK= 0.25E-01
Information: wavefunction orthogonal band 1210 0.8957
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155958414029E+04 0.94332E-01 -0.14569E+00 2420 0.854E-01 0.609E-01
RMM: 2 -0.155984098104E+04 -0.25684E+00 -0.40254E-01 2907 0.326E-01 0.302E+00
RMM: 3 -0.155965749520E+04 0.18349E+00 -0.63385E-02 2601 0.142E-01 0.139E+00
RMM: 4 -0.156009416458E+04 -0.43667E+00 -0.50736E-02 2565 0.117E-01 0.488E+00
RMM: 5 -0.155972035156E+04 0.37381E+00 -0.29134E-02 2511 0.965E-02 0.169E+00
RMM: 6 -0.155964372398E+04 0.76628E-01 -0.13549E-02 2497 0.720E-02 0.851E-01
RMM: 7 -0.155962747980E+04 0.16244E-01 -0.57635E-03 2481 0.462E-02 0.416E-01
RMM: 8 -0.155964397905E+04 -0.16499E-01 -0.49452E-03 2580 0.368E-02 0.751E-01
RMM: 9 -0.155962926276E+04 0.14716E-01 -0.34761E-03 2584 0.310E-02 0.377E-01
RMM: 10 -0.155962613891E+04 0.31239E-02 -0.14725E-03 2487 0.241E-02 0.230E-01
RMM: 11 -0.155962557997E+04 0.55894E-03 -0.92420E-04 2486 0.192E-02 0.182E-01
RMM: 12 -0.155962532665E+04 0.25332E-03 -0.42843E-04 2451 0.138E-02 0.977E-02
RMM: 13 -0.155962513088E+04 0.19578E-03 -0.13435E-04 2335 0.770E-03 0.465E-02
RMM: 14 -0.155962510905E+04 0.21829E-04 -0.76941E-05 2134 0.457E-03 0.382E-02
RMM: 15 -0.155962508710E+04 0.21950E-04 -0.24974E-05 1614 0.305E-03 0.227E-02
RMM: 16 -0.155962507687E+04 0.10231E-04 -0.10561E-05 1367 0.202E-03 0.174E-02
RMM: 17 -0.155962507412E+04 0.27463E-05 -0.59037E-06 1363 0.152E-03
678 T= 1463. E= -.14728882E+04 F= -.15596251E+04 E0= -.15595821E+04 EK= 0.54266E+02 SP= 0.32E+02 SK= 0.19E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155954318891E+04 0.81888E-01 -0.14559E+00 2420 0.845E-01 0.610E-01
RMM: 2 -0.155983885815E+04 -0.29567E+00 -0.40704E-01 2901 0.324E-01 0.298E+00
RMM: 3 -0.155962438653E+04 0.21447E+00 -0.67237E-02 2604 0.145E-01 0.154E+00
RMM: 4 -0.155993555353E+04 -0.31117E+00 -0.55816E-02 2618 0.118E-01 0.431E+00
RMM: 5 -0.155980950177E+04 0.12605E+00 -0.34768E-02 2541 0.990E-02 0.267E+00
RMM: 6 -0.155960442940E+04 0.20507E+00 -0.17417E-02 2512 0.806E-02 0.994E-01
RMM: 7 -0.155958654954E+04 0.17880E-01 -0.77168E-03 2496 0.537E-02 0.311E-01
RMM: 8 -0.155960278140E+04 -0.16232E-01 -0.56505E-03 2589 0.379E-02 0.731E-01
RMM: 9 -0.155958749889E+04 0.15283E-01 -0.29833E-03 2520 0.300E-02 0.331E-01
RMM: 10 -0.155958624735E+04 0.12515E-02 -0.13980E-03 2469 0.237E-02 0.245E-01
RMM: 11 -0.155958548830E+04 0.75904E-03 -0.94057E-04 2506 0.192E-02 0.184E-01
RMM: 12 -0.155958516396E+04 0.32435E-03 -0.40951E-04 2423 0.139E-02 0.855E-02
RMM: 13 -0.155958505567E+04 0.10829E-03 -0.16373E-04 2370 0.816E-03 0.517E-02
RMM: 14 -0.155958504408E+04 0.11592E-04 -0.68614E-05 2109 0.487E-03 0.308E-02
RMM: 15 -0.155958501811E+04 0.25970E-04 -0.32871E-05 1696 0.306E-03 0.224E-02
RMM: 16 -0.155958500022E+04 0.17888E-04 -0.10417E-05 1367 0.201E-03 0.130E-02
RMM: 17 -0.155958499861E+04 0.16101E-05 -0.53981E-06 1358 0.145E-03
679 T= 1456. E= -.14728939E+04 F= -.15595850E+04 E0= -.15595408E+04 EK= 0.54012E+02 SP= 0.33E+02 SK= 0.14E-01
Information: wavefunction orthogonal band 1209 0.8976
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155935110217E+04 0.23390E+00 -0.14347E+00 2420 0.852E-01 0.642E-01
RMM: 2 -0.155939509959E+04 -0.43997E-01 -0.37189E-01 2915 0.317E-01 0.568E-01
RMM: 3 -0.155977389839E+04 -0.37880E+00 -0.89207E-02 2644 0.153E-01 0.271E+00
RMM: 4 -0.155968188502E+04 0.92013E-01 -0.41079E-02 2506 0.111E-01 0.480E+00
RMM: 5 -0.155941436517E+04 0.26752E+00 -0.27450E-02 2517 0.101E-01 0.115E+00
RMM: 6 -0.155946302509E+04 -0.48660E-01 -0.13044E-02 2575 0.627E-02 0.172E+00
RMM: 7 -0.155939749299E+04 0.65532E-01 -0.72571E-03 2551 0.455E-02 0.533E-01
RMM: 8 -0.155939970087E+04 -0.22079E-02 -0.43887E-03 2544 0.359E-02 0.656E-01
RMM: 9 -0.155939058562E+04 0.91153E-02 -0.21533E-03 2489 0.284E-02 0.284E-01
RMM: 10 -0.155938988598E+04 0.69965E-03 -0.10410E-03 2449 0.212E-02 0.200E-01
RMM: 11 -0.155939047899E+04 -0.59301E-03 -0.96140E-04 2547 0.187E-02 0.219E-01
RMM: 12 -0.155938961920E+04 0.85978E-03 -0.56680E-04 2496 0.153E-02 0.107E-01
RMM: 13 -0.155938953292E+04 0.86286E-04 -0.20900E-04 2398 0.946E-03 0.641E-02
RMM: 14 -0.155938946104E+04 0.71882E-04 -0.86008E-05 2264 0.535E-03 0.395E-02
RMM: 15 -0.155938940339E+04 0.57647E-04 -0.32561E-05 1684 0.330E-03 0.238E-02
RMM: 16 -0.155938939420E+04 0.91931E-05 -0.11260E-05 1367 0.218E-03
680 T= 1446. E= -.14728941E+04 F= -.15593894E+04 E0= -.15593493E+04 EK= 0.53648E+02 SP= 0.33E+02 SK= 0.81E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155900220139E+04 0.38720E+00 -0.14399E+00 2420 0.851E-01 0.660E-01
RMM: 2 -0.155913213145E+04 -0.12993E+00 -0.37825E-01 2905 0.319E-01 0.162E+00
RMM: 3 -0.155920288604E+04 -0.70755E-01 -0.63929E-02 2642 0.138E-01 0.319E+00
RMM: 4 -0.155923317176E+04 -0.30286E-01 -0.53518E-02 2575 0.120E-01 0.207E+00
RMM: 5 -0.155922001149E+04 0.13160E-01 -0.26434E-02 2488 0.947E-02 0.287E+00
RMM: 6 -0.155905206189E+04 0.16795E+00 -0.91443E-03 2453 0.575E-02 0.641E-01
RMM: 7 -0.155905033795E+04 0.17239E-02 -0.68053E-03 2599 0.440E-02 0.583E-01
RMM: 8 -0.155905011957E+04 0.21837E-03 -0.46878E-03 2596 0.341E-02 0.622E-01
RMM: 9 -0.155904168010E+04 0.84395E-02 -0.21326E-03 2487 0.282E-02 0.262E-01
RMM: 10 -0.155904115041E+04 0.52969E-03 -0.10434E-03 2460 0.212E-02 0.177E-01
RMM: 11 -0.155904150304E+04 -0.35263E-03 -0.78068E-04 2499 0.176E-02 0.169E-01
RMM: 12 -0.155904095354E+04 0.54951E-03 -0.38445E-04 2460 0.127E-02 0.116E-01
RMM: 13 -0.155904078450E+04 0.16903E-03 -0.13986E-04 2344 0.785E-03 0.605E-02
RMM: 14 -0.155904069137E+04 0.93133E-04 -0.63469E-05 2028 0.432E-03 0.355E-02
RMM: 15 -0.155904066465E+04 0.26715E-04 -0.20396E-05 1495 0.291E-03 0.203E-02
RMM: 16 -0.155904066167E+04 0.29807E-05 -0.94572E-06 1366 0.197E-03
681 T= 1434. E= -.14728722E+04 F= -.15590407E+04 E0= -.15590097E+04 EK= 0.53202E+02 SP= 0.33E+02 SK= 0.32E-02
Information: wavefunction orthogonal band 1206 0.8780
Information: wavefunction orthogonal band 1210 0.8859
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155876381922E+04 0.27685E+00 -0.13757E+00 2420 0.841E-01 0.632E-01
RMM: 2 -0.155912222205E+04 -0.35840E+00 -0.36163E-01 2877 0.315E-01 0.348E+00
RMM: 3 -0.155883489358E+04 0.28733E+00 -0.63831E-02 2597 0.142E-01 0.171E+00
RMM: 4 -0.155897193380E+04 -0.13704E+00 -0.54711E-02 2632 0.115E-01 0.215E+00
RMM: 5 -0.155930303236E+04 -0.33110E+00 -0.44392E-02 2592 0.105E-01 0.464E+00
RMM: 6 -0.155881302543E+04 0.49001E+00 -0.22989E-02 2530 0.866E-02 0.668E-01
RMM: 7 -0.155881033826E+04 0.26872E-02 -0.90055E-03 2554 0.559E-02 0.596E-01
RMM: 8 -0.155880813430E+04 0.22040E-02 -0.57213E-03 2577 0.373E-02 0.613E-01
RMM: 9 -0.155879988846E+04 0.82458E-02 -0.24864E-03 2472 0.314E-02 0.262E-01
RMM: 10 -0.155880003210E+04 -0.14365E-03 -0.12944E-03 2451 0.235E-02 0.228E-01
RMM: 11 -0.155879942832E+04 0.60378E-03 -0.79887E-04 2449 0.186E-02 0.164E-01
RMM: 12 -0.155879913258E+04 0.29575E-03 -0.36207E-04 2426 0.132E-02 0.105E-01
RMM: 13 -0.155879904547E+04 0.87105E-04 -0.13483E-04 2341 0.759E-03 0.586E-02
RMM: 14 -0.155879898311E+04 0.62366E-04 -0.63552E-05 2033 0.461E-03 0.355E-02
RMM: 15 -0.155879897356E+04 0.95469E-05 -0.25017E-05 1583 0.294E-03
682 T= 1426. E= -.14728571E+04 F= -.15587990E+04 E0= -.15587786E+04 EK= 0.52914E+02 SP= 0.33E+02 SK= 0.33E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155887579919E+04 -0.76816E-01 -0.13517E+00 2420 0.845E-01 0.626E-01
RMM: 2 -0.155906358197E+04 -0.18778E+00 -0.34974E-01 2889 0.310E-01 0.220E+00
RMM: 3 -0.155898319625E+04 0.80386E-01 -0.59775E-02 2627 0.136E-01 0.195E+00
RMM: 4 -0.155922749228E+04 -0.24430E+00 -0.51170E-02 2590 0.114E-01 0.363E+00
RMM: 5 -0.155913367807E+04 0.93814E-01 -0.36027E-02 2569 0.988E-02 0.355E+00
RMM: 6 -0.155891764962E+04 0.21603E+00 -0.18722E-02 2510 0.848E-02 0.646E-01
RMM: 7 -0.155891307981E+04 0.45698E-02 -0.70667E-03 2519 0.501E-02 0.383E-01
RMM: 8 -0.155893764191E+04 -0.24562E-01 -0.69425E-03 2646 0.382E-02 0.675E-01
RMM: 9 -0.155891416235E+04 0.23480E-01 -0.42462E-03 2605 0.321E-02 0.302E-01
RMM: 10 -0.155891178541E+04 0.23769E-02 -0.14694E-03 2473 0.241E-02 0.243E-01
RMM: 11 -0.155891114718E+04 0.63823E-03 -0.94639E-04 2476 0.198E-02 0.185E-01
RMM: 12 -0.155891087742E+04 0.26976E-03 -0.40048E-04 2426 0.140E-02 0.960E-02
RMM: 13 -0.155891072671E+04 0.15071E-03 -0.14655E-04 2337 0.821E-03 0.507E-02
RMM: 14 -0.155891072678E+04 -0.61365E-07 -0.59141E-05 2067 0.467E-03
683 T= 1430. E= -.14728495E+04 F= -.15589107E+04 E0= -.15588982E+04 EK= 0.53037E+02 SP= 0.33E+02 SK= 0.46E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155937402909E+04 -0.46330E+00 -0.13689E+00 2420 0.857E-01 0.657E-01
RMM: 2 -0.155971056039E+04 -0.33653E+00 -0.35930E-01 2869 0.314E-01 0.357E+00
RMM: 3 -0.155945269010E+04 0.25787E+00 -0.66030E-02 2571 0.146E-01 0.184E+00
RMM: 4 -0.155980151516E+04 -0.34883E+00 -0.69458E-02 2583 0.132E-01 0.418E+00
RMM: 5 -0.155983604615E+04 -0.34531E-01 -0.55994E-02 2646 0.115E-01 0.306E+00
RMM: 6 -0.155942011487E+04 0.41593E+00 -0.22848E-02 2505 0.881E-02 0.722E-01
RMM: 7 -0.155941693207E+04 0.31828E-02 -0.10073E-02 2591 0.535E-02 0.463E-01
RMM: 8 -0.155941881902E+04 -0.18870E-02 -0.51033E-03 2569 0.355E-02 0.699E-01
RMM: 9 -0.155941021463E+04 0.86044E-02 -0.22629E-03 2448 0.296E-02 0.249E-01
RMM: 10 -0.155940995721E+04 0.25742E-03 -0.12166E-03 2439 0.234E-02 0.187E-01
RMM: 11 -0.155941024476E+04 -0.28755E-03 -0.81278E-04 2489 0.180E-02 0.194E-01
RMM: 12 -0.155940973635E+04 0.50841E-03 -0.41805E-04 2466 0.134E-02 0.979E-02
RMM: 13 -0.155940953739E+04 0.19896E-03 -0.16636E-04 2353 0.828E-03 0.606E-02
RMM: 14 -0.155940948717E+04 0.50225E-04 -0.72671E-05 2133 0.507E-03 0.357E-02
RMM: 15 -0.155940947387E+04 0.13301E-04 -0.32437E-05 1687 0.324E-03 0.281E-02
RMM: 16 -0.155940946492E+04 0.89499E-05 -0.13613E-05 1378 0.230E-03
684 T= 1444. E= -.14728648E+04 F= -.15594095E+04 E0= -.15593994E+04 EK= 0.53586E+02 SP= 0.33E+02 SK= 0.32E-02
Information: wavefunction orthogonal band 1202 0.8953
Information: wavefunction orthogonal band 1209 0.8938
Information: wavefunction orthogonal band 1210 0.8916
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156004102016E+04 -0.63155E+00 -0.14048E+00 2420 0.874E-01 0.661E-01
RMM: 2 -0.156017415840E+04 -0.13314E+00 -0.34502E-01 2879 0.313E-01 0.167E+00
RMM: 3 -0.156025150361E+04 -0.77345E-01 -0.64410E-02 2630 0.139E-01 0.349E+00
RMM: 4 -0.156025839224E+04 -0.68886E-02 -0.56453E-02 2597 0.121E-01 0.183E+00
RMM: 5 -0.156010415369E+04 0.15424E+00 -0.19559E-02 2440 0.849E-02 0.112E+00
RMM: 6 -0.156010460746E+04 -0.45377E-03 -0.81154E-03 2593 0.461E-02 0.111E+00
RMM: 7 -0.156007681106E+04 0.27796E-01 -0.38677E-03 2472 0.385E-02 0.339E-01
RMM: 8 -0.156008010483E+04 -0.32938E-02 -0.26202E-03 2522 0.297E-02 0.474E-01
RMM: 9 -0.156008010834E+04 -0.35102E-05 -0.21029E-03 2577 0.251E-02 0.415E-01
RMM: 10 -0.156007881823E+04 0.12901E-02 -0.20147E-03 2676 0.229E-02 0.323E-01
RMM: 11 -0.156007646157E+04 0.23567E-02 -0.10303E-03 2503 0.205E-02 0.138E-01
RMM: 12 -0.156007613590E+04 0.32566E-03 -0.42562E-04 2453 0.136E-02 0.876E-02
RMM: 13 -0.156007601960E+04 0.11631E-03 -0.13850E-04 2339 0.773E-03 0.538E-02
RMM: 14 -0.156007593193E+04 0.87670E-04 -0.53253E-05 1951 0.443E-03 0.331E-02
RMM: 15 -0.156007592255E+04 0.93774E-05 -0.22037E-05 1510 0.302E-03
685 T= 1465. E= -.14728778E+04 F= -.15600759E+04 E0= -.15600639E+04 EK= 0.54354E+02 SP= 0.33E+02 SK= 0.66E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156067889262E+04 -0.60296E+00 -0.14618E+00 2420 0.897E-01 0.708E-01
RMM: 2 -0.156099089471E+04 -0.31200E+00 -0.34621E-01 2866 0.321E-01 0.301E+00
RMM: 3 -0.156077648404E+04 0.21441E+00 -0.66308E-02 2573 0.146E-01 0.219E+00
RMM: 4 -0.156121200134E+04 -0.43552E+00 -0.69284E-02 2574 0.133E-01 0.522E+00
RMM: 5 -0.156113315133E+04 0.78850E-01 -0.69600E-02 2688 0.127E-01 0.322E+00
RMM: 6 -0.156071845874E+04 0.41469E+00 -0.27585E-02 2509 0.980E-02 0.577E-01
RMM: 7 -0.156072098166E+04 -0.25229E-02 -0.10465E-02 2566 0.575E-02 0.519E-01
RMM: 8 -0.156072896808E+04 -0.79864E-02 -0.72803E-03 2636 0.399E-02 0.763E-01
RMM: 9 -0.156071434726E+04 0.14621E-01 -0.29534E-03 2468 0.326E-02 0.273E-01
RMM: 10 -0.156071391954E+04 0.42772E-03 -0.15038E-03 2444 0.248E-02 0.219E-01
RMM: 11 -0.156071373275E+04 0.18679E-03 -0.96907E-04 2476 0.198E-02 0.198E-01
RMM: 12 -0.156071338541E+04 0.34734E-03 -0.45255E-04 2448 0.143E-02 0.123E-01
RMM: 13 -0.156071302633E+04 0.35908E-03 -0.20138E-04 2394 0.905E-03 0.680E-02
RMM: 14 -0.156071295672E+04 0.69612E-04 -0.84718E-05 2273 0.557E-03 0.427E-02
RMM: 15 -0.156071292417E+04 0.32552E-04 -0.36249E-05 1703 0.362E-03 0.231E-02
RMM: 16 -0.156071291790E+04 0.62714E-05 -0.16559E-05 1410 0.247E-03
686 T= 1486. E= -.14728798E+04 F= -.15607129E+04 E0= -.15606966E+04 EK= 0.55137E+02 SP= 0.33E+02 SK= 0.90E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156123087175E+04 -0.51795E+00 -0.15082E+00 2420 0.903E-01 0.675E-01
RMM: 2 -0.156129506296E+04 -0.64191E-01 -0.36039E-01 2895 0.323E-01 0.129E+00
RMM: 3 -0.156160151937E+04 -0.30646E+00 -0.69724E-02 2624 0.145E-01 0.446E+00
RMM: 4 -0.156139962072E+04 0.20190E+00 -0.37872E-02 2497 0.114E-01 0.196E+00
RMM: 5 -0.156140252239E+04 -0.29017E-02 -0.20784E-02 2555 0.803E-02 0.266E+00
RMM: 6 -0.156127250588E+04 0.13002E+00 -0.11984E-02 2517 0.633E-02 0.636E-01
RMM: 7 -0.156126940692E+04 0.30990E-02 -0.48753E-03 2486 0.448E-02 0.362E-01
RMM: 8 -0.156127224985E+04 -0.28429E-02 -0.27690E-03 2559 0.296E-02 0.340E-01
RMM: 9 -0.156128120663E+04 -0.89568E-02 -0.30504E-03 2670 0.255E-02 0.463E-01
RMM: 10 -0.156126896508E+04 0.12242E-01 -0.21587E-03 2653 0.244E-02 0.250E-01
RMM: 11 -0.156126892101E+04 0.44077E-04 -0.11780E-03 2531 0.211E-02 0.212E-01
RMM: 12 -0.156126826614E+04 0.65487E-03 -0.50374E-04 2435 0.151E-02 0.997E-02
RMM: 13 -0.156126807763E+04 0.18851E-03 -0.16317E-04 2343 0.841E-03 0.659E-02
RMM: 14 -0.156126800977E+04 0.67865E-04 -0.52311E-05 1993 0.485E-03 0.320E-02
RMM: 15 -0.156126800272E+04 0.70508E-05 -0.22938E-05 1504 0.290E-03
687 T= 1505. E= -.14728870E+04 F= -.15612680E+04 E0= -.15612468E+04 EK= 0.55848E+02 SP= 0.33E+02 SK= 0.94E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156163059384E+04 -0.36258E+00 -0.16367E+00 2420 0.930E-01 0.675E-01
RMM: 2 -0.156205330938E+04 -0.42272E+00 -0.43931E-01 2883 0.342E-01 0.379E+00
RMM: 3 -0.156172190980E+04 0.33140E+00 -0.76803E-02 2559 0.158E-01 0.194E+00
RMM: 4 -0.156219619499E+04 -0.47429E+00 -0.70594E-02 2606 0.132E-01 0.510E+00
RMM: 5 -0.156195083213E+04 0.24536E+00 -0.58331E-02 2619 0.120E-01 0.260E+00
RMM: 6 -0.156168736450E+04 0.26347E+00 -0.22620E-02 2483 0.912E-02 0.706E-01
RMM: 7 -0.156168135514E+04 0.60094E-02 -0.92450E-03 2552 0.531E-02 0.593E-01
RMM: 8 -0.156168733706E+04 -0.59819E-02 -0.76060E-03 2653 0.389E-02 0.597E-01
RMM: 9 -0.156167576417E+04 0.11573E-01 -0.32405E-03 2492 0.329E-02 0.313E-01
RMM: 10 -0.156167443888E+04 0.13253E-02 -0.16020E-03 2481 0.252E-02 0.228E-01
RMM: 11 -0.156167480854E+04 -0.36966E-03 -0.12325E-03 2542 0.205E-02 0.200E-01
RMM: 12 -0.156167390929E+04 0.89924E-03 -0.53025E-04 2456 0.149E-02 0.123E-01
RMM: 13 -0.156167361885E+04 0.29045E-03 -0.18916E-04 2398 0.952E-03 0.449E-02
RMM: 14 -0.156167361011E+04 0.87366E-05 -0.71095E-05 2172 0.529E-03
688 T= 1521. E= -.14728882E+04 F= -.15616736E+04 E0= -.15616460E+04 EK= 0.56412E+02 SP= 0.32E+02 SK= 0.81E-02
Information: wavefunction orthogonal band 1206 0.8887
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156190080141E+04 -0.22718E+00 -0.17646E+00 2420 0.966E-01 0.717E-01
RMM: 2 -0.156244255784E+04 -0.54176E+00 -0.48763E-01 2877 0.356E-01 0.406E+00
RMM: 3 -0.156200920233E+04 0.43336E+00 -0.89117E-02 2532 0.170E-01 0.215E+00
RMM: 4 -0.156233504649E+04 -0.32584E+00 -0.72065E-02 2593 0.137E-01 0.494E+00
RMM: 5 -0.156236246435E+04 -0.27418E-01 -0.68168E-02 2653 0.124E-01 0.312E+00
RMM: 6 -0.156196330808E+04 0.39916E+00 -0.29812E-02 2521 0.100E-01 0.870E-01
RMM: 7 -0.156195385056E+04 0.94575E-02 -0.90705E-03 2476 0.596E-02 0.631E-01
RMM: 8 -0.156195926531E+04 -0.54148E-02 -0.77861E-03 2651 0.409E-02 0.709E-01
RMM: 9 -0.156195040997E+04 0.88553E-02 -0.42605E-03 2533 0.368E-02 0.438E-01
RMM: 10 -0.156194739361E+04 0.30164E-02 -0.20041E-03 2468 0.292E-02 0.252E-01
RMM: 11 -0.156194793388E+04 -0.54027E-03 -0.15850E-03 2538 0.235E-02 0.236E-01
RMM: 12 -0.156194685863E+04 0.10753E-02 -0.62923E-04 2442 0.170E-02 0.111E-01
RMM: 13 -0.156194669972E+04 0.15890E-03 -0.21910E-04 2406 0.964E-03 0.696E-02
RMM: 14 -0.156194661018E+04 0.89540E-04 -0.10853E-04 2407 0.625E-03 0.507E-02
RMM: 15 -0.156194657839E+04 0.31787E-04 -0.46867E-05 1872 0.429E-03 0.317E-02
RMM: 16 -0.156194657102E+04 0.73697E-05 -0.26391E-05 1563 0.308E-03
689 T= 1532. E= -.14728778E+04 F= -.15619466E+04 E0= -.15619116E+04 EK= 0.56837E+02 SP= 0.32E+02 SK= 0.57E-02
Information: wavefunction orthogonal band 1208 0.8961
Information: wavefunction orthogonal band 1209 0.8964
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156220866015E+04 -0.26208E+00 -0.17623E+00 2420 0.961E-01 0.733E-01
RMM: 2 -0.156228181165E+04 -0.73152E-01 -0.46014E-01 2915 0.345E-01 0.153E+00
RMM: 3 -0.156268595239E+04 -0.40414E+00 -0.82950E-02 2571 0.162E-01 0.511E+00
RMM: 4 -0.156251909557E+04 0.16686E+00 -0.55038E-02 2502 0.131E-01 0.310E+00
RMM: 5 -0.156242943461E+04 0.89661E-01 -0.28338E-02 2516 0.994E-02 0.243E+00
RMM: 6 -0.156228479938E+04 0.14464E+00 -0.16366E-02 2544 0.713E-02 0.902E-01
RMM: 7 -0.156225892556E+04 0.25874E-01 -0.59053E-03 2470 0.487E-02 0.423E-01
RMM: 8 -0.156227839666E+04 -0.19471E-01 -0.63675E-03 2597 0.408E-02 0.878E-01
RMM: 9 -0.156225663629E+04 0.21760E-01 -0.35094E-03 2531 0.335E-02 0.319E-01
RMM: 10 -0.156225615049E+04 0.48580E-03 -0.18242E-03 2491 0.275E-02 0.220E-01
RMM: 11 -0.156225665375E+04 -0.50325E-03 -0.12997E-03 2506 0.226E-02 0.209E-01
RMM: 12 -0.156225579716E+04 0.85659E-03 -0.68462E-04 2474 0.170E-02 0.120E-01
RMM: 13 -0.156225559429E+04 0.20286E-03 -0.22354E-04 2403 0.995E-03 0.763E-02
RMM: 14 -0.156225549969E+04 0.94602E-04 -0.86143E-05 2311 0.565E-03 0.467E-02
RMM: 15 -0.156225549295E+04 0.67388E-05 -0.39357E-05 1712 0.370E-03
690 T= 1543. E= -.14728894E+04 F= -.15622555E+04 E0= -.15622158E+04 EK= 0.57247E+02 SP= 0.32E+02 SK= 0.30E-02
Information: wavefunction orthogonal band 1210 0.8724
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156246007599E+04 -0.20458E+00 -0.16173E+00 2421 0.925E-01 0.744E-01
RMM: 2 -0.156268942953E+04 -0.22935E+00 -0.43605E-01 2893 0.337E-01 0.279E+00
RMM: 3 -0.156260567121E+04 0.83758E-01 -0.75522E-02 2595 0.154E-01 0.246E+00
RMM: 4 -0.156303638508E+04 -0.43071E+00 -0.75809E-02 2541 0.144E-01 0.584E+00
RMM: 5 -0.156282313268E+04 0.21325E+00 -0.61600E-02 2632 0.127E-01 0.241E+00
RMM: 6 -0.156252626503E+04 0.29687E+00 -0.24251E-02 2490 0.923E-02 0.923E-01
RMM: 7 -0.156250678239E+04 0.19483E-01 -0.10828E-02 2546 0.588E-02 0.410E-01
RMM: 8 -0.156252528356E+04 -0.18501E-01 -0.71438E-03 2596 0.425E-02 0.841E-01
RMM: 9 -0.156250659739E+04 0.18686E-01 -0.39846E-03 2518 0.353E-02 0.436E-01
RMM: 10 -0.156250423274E+04 0.23646E-02 -0.16286E-03 2442 0.269E-02 0.244E-01
RMM: 11 -0.156250390355E+04 0.32920E-03 -0.10757E-03 2497 0.202E-02 0.187E-01
RMM: 12 -0.156250369455E+04 0.20900E-03 -0.52278E-04 2461 0.147E-02 0.129E-01
RMM: 13 -0.156250330674E+04 0.38781E-03 -0.19361E-04 2365 0.937E-03 0.496E-02
RMM: 14 -0.156250329066E+04 0.16080E-04 -0.71947E-05 2175 0.515E-03 0.404E-02
RMM: 15 -0.156250327380E+04 0.16857E-04 -0.30171E-05 1644 0.325E-03 0.250E-02
RMM: 16 -0.156250327001E+04 0.37968E-05 -0.12909E-05 1372 0.225E-03
691 T= 1551. E= -.14729206E+04 F= -.15625033E+04 E0= -.15624654E+04 EK= 0.57536E+02 SP= 0.32E+02 SK= 0.81E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156229780545E+04 0.20547E+00 -0.17086E+00 2421 0.950E-01 0.669E-01
RMM: 2 -0.156236334077E+04 -0.65535E-01 -0.42040E-01 2895 0.342E-01 0.120E+00
RMM: 3 -0.156269096225E+04 -0.32762E+00 -0.78231E-02 2613 0.154E-01 0.432E+00
RMM: 4 -0.156256798074E+04 0.12298E+00 -0.46834E-02 2495 0.126E-01 0.388E+00
RMM: 5 -0.156248854637E+04 0.79434E-01 -0.28240E-02 2514 0.972E-02 0.203E+00
RMM: 6 -0.156235219681E+04 0.13635E+00 -0.11939E-02 2510 0.653E-02 0.618E-01
RMM: 7 -0.156234966995E+04 0.25269E-02 -0.65941E-03 2570 0.450E-02 0.423E-01
RMM: 8 -0.156236032305E+04 -0.10653E-01 -0.61215E-03 2640 0.359E-02 0.733E-01
RMM: 9 -0.156234280037E+04 0.17523E-01 -0.29904E-03 2516 0.322E-02 0.341E-01
RMM: 10 -0.156234188495E+04 0.91542E-03 -0.17522E-03 2537 0.254E-02 0.232E-01
RMM: 11 -0.156234184903E+04 0.35914E-04 -0.12301E-03 2526 0.217E-02 0.216E-01
RMM: 12 -0.156234128411E+04 0.56492E-03 -0.61570E-04 2477 0.161E-02 0.120E-01
RMM: 13 -0.156234100032E+04 0.28379E-03 -0.20343E-04 2387 0.944E-03 0.595E-02
RMM: 14 -0.156234095889E+04 0.41431E-04 -0.69731E-05 2139 0.527E-03 0.359E-02
RMM: 15 -0.156234094253E+04 0.16356E-04 -0.26876E-05 1602 0.316E-03 0.251E-02
RMM: 16 -0.156234094170E+04 0.83186E-06 -0.12378E-05 1368 0.226E-03
692 T= 1547. E= -.14729288E+04 F= -.15623409E+04 E0= -.15623107E+04 EK= 0.57390E+02 SP= 0.32E+02 SK= 0.20E-05
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156167625018E+04 0.66469E+00 -0.18941E+00 2421 0.984E-01 0.709E-01
RMM: 2 -0.156191429420E+04 -0.23804E+00 -0.48479E-01 2881 0.366E-01 0.261E+00
RMM: 3 -0.156179948751E+04 0.11481E+00 -0.83370E-02 2632 0.159E-01 0.190E+00
RMM: 4 -0.156234028689E+04 -0.54080E+00 -0.63165E-02 2533 0.135E-01 0.637E+00
RMM: 5 -0.156188548622E+04 0.45480E+00 -0.43164E-02 2538 0.117E-01 0.229E+00
RMM: 6 -0.156173316483E+04 0.15232E+00 -0.15282E-02 2461 0.821E-02 0.584E-01
RMM: 7 -0.156173273542E+04 0.42941E-03 -0.88692E-03 2600 0.506E-02 0.492E-01
RMM: 8 -0.156175374389E+04 -0.21008E-01 -0.69140E-03 2601 0.410E-02 0.766E-01
RMM: 9 -0.156172834603E+04 0.25398E-01 -0.36426E-03 2534 0.338E-02 0.337E-01
RMM: 10 -0.156172739100E+04 0.95503E-03 -0.18085E-03 2489 0.268E-02 0.242E-01
RMM: 11 -0.156172683796E+04 0.55305E-03 -0.10449E-03 2456 0.213E-02 0.159E-01
RMM: 12 -0.156172649839E+04 0.33957E-03 -0.43357E-04 2417 0.144E-02 0.108E-01
RMM: 13 -0.156172642943E+04 0.68957E-04 -0.17208E-04 2379 0.850E-03 0.576E-02
RMM: 14 -0.156172637383E+04 0.55604E-04 -0.65208E-05 2116 0.499E-03 0.383E-02
RMM: 15 -0.156172635980E+04 0.14034E-04 -0.28607E-05 1628 0.320E-03 0.256E-02
RMM: 16 -0.156172635118E+04 0.86140E-05 -0.12470E-05 1368 0.222E-03
693 T= 1531. E= -.14729002E+04 F= -.15617264E+04 E0= -.15617049E+04 EK= 0.56785E+02 SP= 0.32E+02 SK= 0.40E-03
Information: wavefunction orthogonal band 1205 0.8759
Information: wavefunction orthogonal band 1210 0.8846
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156100444479E+04 0.72192E+00 -0.18020E+00 2421 0.943E-01 0.655E-01
RMM: 2 -0.156110791179E+04 -0.10347E+00 -0.47397E-01 2898 0.360E-01 0.146E+00
RMM: 3 -0.156121069360E+04 -0.10278E+00 -0.77780E-02 2661 0.152E-01 0.254E+00
RMM: 4 -0.156112963224E+04 0.81061E-01 -0.37380E-02 2523 0.110E-01 0.182E+00
RMM: 5 -0.156112721696E+04 0.24153E-02 -0.16541E-02 2485 0.766E-02 0.217E+00
RMM: 6 -0.156109726805E+04 0.29949E-01 -0.10509E-02 2571 0.534E-02 0.135E+00
RMM: 7 -0.156105661143E+04 0.40657E-01 -0.53630E-03 2494 0.462E-02 0.421E-01
RMM: 8 -0.156107472534E+04 -0.18114E-01 -0.57305E-03 2662 0.375E-02 0.739E-01
RMM: 9 -0.156105854067E+04 0.16185E-01 -0.47379E-03 2679 0.345E-02 0.418E-01
RMM: 10 -0.156105503699E+04 0.35037E-02 -0.19527E-03 2494 0.280E-02 0.224E-01
RMM: 11 -0.156105491216E+04 0.12482E-03 -0.11924E-03 2495 0.217E-02 0.171E-01
RMM: 12 -0.156105442330E+04 0.48887E-03 -0.46723E-04 2436 0.144E-02 0.917E-02
RMM: 13 -0.156105422696E+04 0.19634E-03 -0.13667E-04 2359 0.773E-03 0.458E-02
RMM: 14 -0.156105420359E+04 0.23374E-04 -0.70197E-05 2129 0.449E-03 0.418E-02
RMM: 15 -0.156105417312E+04 0.30465E-04 -0.24462E-05 1569 0.304E-03 0.245E-02
RMM: 16 -0.156105417031E+04 0.28109E-05 -0.11995E-05 1369 0.215E-03
694 T= 1512. E= -.14728692E+04 F= -.15610542E+04 E0= -.15610392E+04 EK= 0.56096E+02 SP= 0.32E+02 SK= 0.10E-02
Information: wavefunction orthogonal band 1209 0.8904
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156074373853E+04 0.31043E+00 -0.16819E+00 2420 0.922E-01 0.614E-01
RMM: 2 -0.156118413240E+04 -0.44039E+00 -0.46029E-01 2871 0.353E-01 0.352E+00
RMM: 3 -0.156082537375E+04 0.35876E+00 -0.78477E-02 2576 0.157E-01 0.165E+00
RMM: 4 -0.156111130351E+04 -0.28593E+00 -0.53030E-02 2612 0.119E-01 0.421E+00
RMM: 5 -0.156096729891E+04 0.14400E+00 -0.41884E-02 2590 0.103E-01 0.250E+00
RMM: 6 -0.156079197878E+04 0.17532E+00 -0.15921E-02 2479 0.787E-02 0.578E-01
RMM: 7 -0.156079021524E+04 0.17635E-02 -0.67885E-03 2540 0.466E-02 0.465E-01
RMM: 8 -0.156080356704E+04 -0.13352E-01 -0.62315E-03 2620 0.392E-02 0.604E-01
RMM: 9 -0.156079483048E+04 0.87366E-02 -0.43923E-03 2626 0.333E-02 0.443E-01
RMM: 10 -0.156078792539E+04 0.69051E-02 -0.22449E-03 2527 0.288E-02 0.216E-01
RMM: 11 -0.156078745877E+04 0.46662E-03 -0.10839E-03 2463 0.217E-02 0.190E-01
RMM: 12 -0.156078704646E+04 0.41231E-03 -0.43095E-04 2424 0.144E-02 0.929E-02
RMM: 13 -0.156078694967E+04 0.96790E-04 -0.14803E-04 2342 0.831E-03 0.496E-02
RMM: 14 -0.156078691778E+04 0.31888E-04 -0.60080E-05 2059 0.474E-03 0.348E-02
RMM: 15 -0.156078691251E+04 0.52691E-05 -0.27779E-05 1611 0.325E-03
695 T= 1504. E= -.14728619E+04 F= -.15607869E+04 E0= -.15607761E+04 EK= 0.55777E+02 SP= 0.32E+02 SK= 0.13E-02
Information: wavefunction orthogonal band 1203 0.8760
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156102922800E+04 -0.24231E+00 -0.15596E+00 2420 0.905E-01 0.637E-01
RMM: 2 -0.156154079030E+04 -0.51156E+00 -0.41358E-01 2866 0.340E-01 0.424E+00
RMM: 3 -0.156111165011E+04 0.42914E+00 -0.80450E-02 2546 0.160E-01 0.134E+00
RMM: 4 -0.156168523086E+04 -0.57358E+00 -0.68804E-02 2628 0.124E-01 0.493E+00
RMM: 5 -0.156117667939E+04 0.50855E+00 -0.38941E-02 2533 0.109E-01 0.214E+00
RMM: 6 -0.156107412872E+04 0.10255E+00 -0.18470E-02 2508 0.822E-02 0.578E-01
RMM: 7 -0.156107702165E+04 -0.28929E-02 -0.78910E-03 2566 0.480E-02 0.639E-01
RMM: 8 -0.156108315447E+04 -0.61328E-02 -0.80532E-03 2674 0.405E-02 0.614E-01
RMM: 9 -0.156106855384E+04 0.14601E-01 -0.35476E-03 2509 0.342E-02 0.259E-01
RMM: 10 -0.156106815771E+04 0.39614E-03 -0.17647E-03 2482 0.266E-02 0.256E-01
RMM: 11 -0.156106792871E+04 0.22899E-03 -0.10374E-03 2486 0.202E-02 0.179E-01
RMM: 12 -0.156106728902E+04 0.63969E-03 -0.38990E-04 2416 0.137E-02 0.768E-02
RMM: 13 -0.156106721735E+04 0.71668E-04 -0.14174E-04 2384 0.748E-03 0.583E-02
RMM: 14 -0.156106719527E+04 0.22083E-04 -0.62395E-05 2060 0.473E-03 0.438E-02
RMM: 15 -0.156106717208E+04 0.23190E-04 -0.27552E-05 1605 0.331E-03 0.227E-02
RMM: 16 -0.156106716757E+04 0.45120E-05 -0.13694E-05 1369 0.232E-03
696 T= 1509. E= -.14728792E+04 F= -.15610672E+04 E0= -.15610589E+04 EK= 0.55978E+02 SP= 0.32E+02 SK= 0.16E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156157237404E+04 -0.50520E+00 -0.15192E+00 2420 0.884E-01 0.660E-01
RMM: 2 -0.156169851762E+04 -0.12614E+00 -0.38551E-01 2892 0.327E-01 0.164E+00
RMM: 3 -0.156174867639E+04 -0.50159E-01 -0.67095E-02 2645 0.142E-01 0.242E+00
RMM: 4 -0.156199655696E+04 -0.24788E+00 -0.51444E-02 2519 0.120E-01 0.414E+00
RMM: 5 -0.156173251461E+04 0.26404E+00 -0.27725E-02 2525 0.933E-02 0.251E+00
RMM: 6 -0.156161753522E+04 0.11498E+00 -0.15399E-02 2505 0.757E-02 0.693E-01
RMM: 7 -0.156161294313E+04 0.45921E-02 -0.55271E-03 2521 0.449E-02 0.377E-01
RMM: 8 -0.156161557194E+04 -0.26288E-02 -0.29432E-03 2508 0.311E-02 0.376E-01
RMM: 9 -0.156162225662E+04 -0.66847E-02 -0.33552E-03 2683 0.280E-02 0.453E-01
RMM: 10 -0.156161331665E+04 0.89400E-02 -0.25797E-03 2678 0.257E-02 0.252E-01
RMM: 11 -0.156161199429E+04 0.13224E-02 -0.11891E-03 2511 0.212E-02 0.191E-01
RMM: 12 -0.156161144061E+04 0.55368E-03 -0.50630E-04 2433 0.153E-02 0.972E-02
RMM: 13 -0.156161133253E+04 0.10808E-03 -0.18635E-04 2385 0.893E-03 0.636E-02
RMM: 14 -0.156161127415E+04 0.58381E-04 -0.81811E-05 2241 0.558E-03 0.412E-02
RMM: 15 -0.156161124275E+04 0.31392E-04 -0.32539E-05 1689 0.357E-03 0.260E-02
RMM: 16 -0.156161123450E+04 0.82522E-05 -0.14901E-05 1371 0.247E-03
697 T= 1521. E= -.14729135E+04 F= -.15616112E+04 E0= -.15616044E+04 EK= 0.56417E+02 SP= 0.32E+02 SK= 0.23E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156186942547E+04 -0.25818E+00 -0.16170E+00 2420 0.905E-01 0.758E-01
RMM: 2 -0.156193309729E+04 -0.63672E-01 -0.40897E-01 2901 0.336E-01 0.978E-01
RMM: 3 -0.156256139601E+04 -0.62830E+00 -0.95977E-02 2620 0.162E-01 0.488E+00
RMM: 4 -0.156236292114E+04 0.19847E+00 -0.63047E-02 2500 0.139E-01 0.434E+00
RMM: 5 -0.156198940527E+04 0.37352E+00 -0.27301E-02 2491 0.100E-01 0.219E+00
RMM: 6 -0.156191840187E+04 0.71003E-01 -0.15961E-02 2519 0.745E-02 0.668E-01
RMM: 7 -0.156191700829E+04 0.13936E-02 -0.78063E-03 2560 0.491E-02 0.528E-01
RMM: 8 -0.156192199738E+04 -0.49891E-02 -0.40563E-03 2502 0.354E-02 0.518E-01
RMM: 9 -0.156191827094E+04 0.37264E-02 -0.27944E-03 2553 0.270E-02 0.375E-01
RMM: 10 -0.156191234787E+04 0.59231E-02 -0.17962E-03 2533 0.252E-02 0.261E-01
RMM: 11 -0.156191214839E+04 0.19948E-03 -0.11771E-03 2513 0.217E-02 0.195E-01
RMM: 12 -0.156191155154E+04 0.59685E-03 -0.52091E-04 2438 0.155E-02 0.101E-01
RMM: 13 -0.156191140648E+04 0.14505E-03 -0.18737E-04 2390 0.886E-03 0.638E-02
RMM: 14 -0.156191135612E+04 0.50367E-04 -0.83569E-05 2269 0.551E-03 0.447E-02
RMM: 15 -0.156191133032E+04 0.25797E-04 -0.35982E-05 1701 0.365E-03 0.237E-02
RMM: 16 -0.156191132958E+04 0.73714E-06 -0.18549E-05 1411 0.264E-03
698 T= 1526. E= -.14729367E+04 F= -.15619113E+04 E0= -.15619066E+04 EK= 0.56604E+02 SP= 0.32E+02 SK= 0.37E-02
Information: wavefunction orthogonal band 1206 0.8811
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156152782572E+04 0.38350E+00 -0.16430E+00 2420 0.911E-01 0.723E-01
RMM: 2 -0.156167348901E+04 -0.14566E+00 -0.41840E-01 2884 0.342E-01 0.191E+00
RMM: 3 -0.156172252016E+04 -0.49031E-01 -0.75906E-02 2619 0.152E-01 0.287E+00
RMM: 4 -0.156183612172E+04 -0.11360E+00 -0.65814E-02 2583 0.132E-01 0.319E+00
RMM: 5 -0.156203369848E+04 -0.19758E+00 -0.43443E-02 2560 0.109E-01 0.413E+00
RMM: 6 -0.156158252010E+04 0.45118E+00 -0.22468E-02 2527 0.856E-02 0.743E-01
RMM: 7 -0.156157628497E+04 0.62351E-02 -0.10110E-02 2586 0.568E-02 0.432E-01
RMM: 8 -0.156159015782E+04 -0.13873E-01 -0.70167E-03 2596 0.396E-02 0.828E-01
RMM: 9 -0.156157124587E+04 0.18912E-01 -0.29777E-03 2479 0.330E-02 0.289E-01
RMM: 10 -0.156157124998E+04 -0.41058E-05 -0.17098E-03 2501 0.256E-02 0.238E-01
RMM: 11 -0.156157179976E+04 -0.54979E-03 -0.11330E-03 2505 0.206E-02 0.191E-01
RMM: 12 -0.156157070521E+04 0.10946E-02 -0.58983E-04 2484 0.151E-02 0.986E-02
RMM: 13 -0.156157049843E+04 0.20678E-03 -0.21270E-04 2379 0.986E-03 0.700E-02
RMM: 14 -0.156157046217E+04 0.36266E-04 -0.87731E-05 2309 0.591E-03 0.455E-02
RMM: 15 -0.156157044013E+04 0.22038E-04 -0.36526E-05 1718 0.375E-03 0.271E-02
RMM: 16 -0.156157043633E+04 0.38014E-05 -0.15226E-05 1380 0.247E-03
699 T= 1514. E= -.14729369E+04 F= -.15615704E+04 E0= -.15615675E+04 EK= 0.56149E+02 SP= 0.32E+02 SK= 0.51E-02
Information: wavefunction orthogonal band 1208 0.8691
Information: wavefunction orthogonal band 1210 0.8997
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156052313947E+04 0.10473E+01 -0.15982E+00 2420 0.915E-01 0.677E-01
RMM: 2 -0.156062925621E+04 -0.10612E+00 -0.37157E-01 2868 0.337E-01 0.157E+00
RMM: 3 -0.156074118857E+04 -0.11193E+00 -0.68817E-02 2636 0.145E-01 0.342E+00
RMM: 4 -0.156088936914E+04 -0.14818E+00 -0.58764E-02 2613 0.122E-01 0.292E+00
RMM: 5 -0.156086064707E+04 0.28722E-01 -0.39062E-02 2553 0.102E-01 0.333E+00
RMM: 6 -0.156056981950E+04 0.29083E+00 -0.23872E-02 2548 0.873E-02 0.682E-01
RMM: 7 -0.156056546723E+04 0.43523E-02 -0.77540E-03 2531 0.526E-02 0.422E-01
RMM: 8 -0.156058304520E+04 -0.17578E-01 -0.72809E-03 2623 0.398E-02 0.853E-01
RMM: 9 -0.156056243154E+04 0.20614E-01 -0.33285E-03 2509 0.336E-02 0.282E-01
RMM: 10 -0.156056164724E+04 0.78430E-03 -0.17623E-03 2499 0.262E-02 0.230E-01
RMM: 11 -0.156056200521E+04 -0.35798E-03 -0.10371E-03 2474 0.205E-02 0.172E-01
RMM: 12 -0.156056128250E+04 0.72271E-03 -0.56013E-04 2512 0.142E-02 0.110E-01
RMM: 13 -0.156056102229E+04 0.26021E-03 -0.18606E-04 2374 0.916E-03 0.578E-02
RMM: 14 -0.156056100317E+04 0.19123E-04 -0.85916E-05 2258 0.525E-03 0.443E-02
RMM: 15 -0.156056097095E+04 0.32222E-04 -0.35628E-05 1717 0.363E-03 0.295E-02
RMM: 16 -0.156056096523E+04 0.57121E-05 -0.16034E-05 1401 0.250E-03
700 T= 1484. E= -.14729036E+04 F= -.15605610E+04 E0= -.15605566E+04 EK= 0.55049E+02 SP= 0.33E+02 SK= 0.50E-02
Information: wavefunction orthogonal band 1208 0.8869
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155929989648E+04 0.12611E+01 -0.15980E+00 2420 0.922E-01 0.652E-01
RMM: 2 -0.155935099097E+04 -0.51094E-01 -0.35869E-01 2874 0.335E-01 0.106E+00
RMM: 3 -0.155975094693E+04 -0.39996E+00 -0.74682E-02 2573 0.153E-01 0.497E+00
RMM: 4 -0.155955364134E+04 0.19731E+00 -0.55917E-02 2589 0.120E-01 0.237E+00
RMM: 5 -0.155958738926E+04 -0.33748E-01 -0.30051E-02 2554 0.946E-02 0.336E+00
RMM: 6 -0.155934660558E+04 0.24078E+00 -0.15100E-02 2507 0.699E-02 0.733E-01
RMM: 7 -0.155934246076E+04 0.41448E-02 -0.97936E-03 2606 0.523E-02 0.417E-01
RMM: 8 -0.155936205881E+04 -0.19598E-01 -0.74403E-03 2638 0.420E-02 0.699E-01
RMM: 9 -0.155933923097E+04 0.22828E-01 -0.36625E-03 2541 0.325E-02 0.278E-01
RMM: 10 -0.155933806523E+04 0.11657E-02 -0.15527E-03 2466 0.256E-02 0.232E-01
RMM: 11 -0.155933754921E+04 0.51603E-03 -0.12044E-03 2512 0.214E-02 0.179E-01
RMM: 12 -0.155933705226E+04 0.49694E-03 -0.51910E-04 2431 0.156E-02 0.992E-02
RMM: 13 -0.155933688568E+04 0.16658E-03 -0.17436E-04 2368 0.888E-03 0.635E-02
RMM: 14 -0.155933683013E+04 0.55554E-04 -0.67100E-05 2137 0.501E-03 0.366E-02
RMM: 15 -0.155933681552E+04 0.14608E-04 -0.28339E-05 1614 0.314E-03 0.257E-02
RMM: 16 -0.155933681075E+04 0.47676E-05 -0.11646E-05 1371 0.217E-03
701 T= 1449. E= -.14728514E+04 F= -.15593368E+04 E0= -.15593279E+04 EK= 0.53769E+02 SP= 0.33E+02 SK= 0.27E-02
Information: wavefunction orthogonal band 1209 0.8960
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155852765167E+04 0.80916E+00 -0.15662E+00 2420 0.913E-01 0.636E-01
RMM: 2 -0.155859021190E+04 -0.62560E-01 -0.35649E-01 2876 0.330E-01 0.100E+00
RMM: 3 -0.155884077308E+04 -0.25056E+00 -0.70194E-02 2649 0.144E-01 0.340E+00
RMM: 4 -0.155869080760E+04 0.14997E+00 -0.40784E-02 2505 0.114E-01 0.146E+00
RMM: 5 -0.155882917245E+04 -0.13836E+00 -0.24207E-02 2529 0.829E-02 0.405E+00
RMM: 6 -0.155857321288E+04 0.25596E+00 -0.15225E-02 2514 0.721E-02 0.684E-01
RMM: 7 -0.155856816898E+04 0.50439E-02 -0.60742E-03 2505 0.503E-02 0.432E-01
RMM: 8 -0.155858064325E+04 -0.12474E-01 -0.46004E-03 2547 0.349E-02 0.748E-01
RMM: 9 -0.155856564760E+04 0.14996E-01 -0.29370E-03 2544 0.310E-02 0.315E-01
RMM: 10 -0.155856514999E+04 0.49760E-03 -0.15480E-03 2494 0.250E-02 0.251E-01
RMM: 11 -0.155856484753E+04 0.30247E-03 -0.11220E-03 2522 0.211E-02 0.174E-01
RMM: 12 -0.155856455513E+04 0.29240E-03 -0.51507E-04 2445 0.154E-02 0.106E-01
RMM: 13 -0.155856445771E+04 0.97416E-04 -0.17176E-04 2359 0.882E-03 0.696E-02
RMM: 14 -0.155856436109E+04 0.96621E-04 -0.62574E-05 2060 0.494E-03 0.308E-02
RMM: 15 -0.155856435019E+04 0.10906E-04 -0.25620E-05 1593 0.302E-03 0.201E-02
RMM: 16 -0.155856434572E+04 0.44639E-05 -0.10128E-05 1368 0.201E-03
702 T= 1428. E= -.14728078E+04 F= -.15585643E+04 E0= -.15585513E+04 EK= 0.52979E+02 SP= 0.33E+02 SK= 0.34E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155871146266E+04 -0.14711E+00 -0.15627E+00 2420 0.904E-01 0.656E-01
RMM: 2 -0.155900579676E+04 -0.29433E+00 -0.38888E-01 2872 0.331E-01 0.287E+00
RMM: 3 -0.155879859006E+04 0.20721E+00 -0.69400E-02 2592 0.148E-01 0.182E+00
RMM: 4 -0.155887786384E+04 -0.79274E-01 -0.57081E-02 2616 0.119E-01 0.222E+00
RMM: 5 -0.155933238692E+04 -0.45452E+00 -0.44205E-02 2578 0.106E-01 0.488E+00
RMM: 6 -0.155876277938E+04 0.56961E+00 -0.22200E-02 2526 0.847E-02 0.799E-01
RMM: 7 -0.155875730385E+04 0.54755E-02 -0.92265E-03 2544 0.580E-02 0.515E-01
RMM: 8 -0.155876362908E+04 -0.63252E-02 -0.63683E-03 2580 0.389E-02 0.746E-01
RMM: 9 -0.155875017665E+04 0.13452E-01 -0.32468E-03 2502 0.345E-02 0.295E-01
RMM: 10 -0.155874940348E+04 0.77316E-03 -0.15234E-03 2452 0.257E-02 0.202E-01
RMM: 11 -0.155874976722E+04 -0.36373E-03 -0.11088E-03 2516 0.200E-02 0.204E-01
RMM: 12 -0.155874915699E+04 0.61023E-03 -0.57294E-04 2493 0.147E-02 0.102E-01
RMM: 13 -0.155874884151E+04 0.31548E-03 -0.18344E-04 2371 0.905E-03 0.585E-02
RMM: 14 -0.155874879321E+04 0.48302E-04 -0.73521E-05 2167 0.526E-03 0.418E-02
RMM: 15 -0.155874877871E+04 0.14496E-04 -0.31640E-05 1656 0.345E-03 0.267E-02
RMM: 16 -0.155874876749E+04 0.11216E-04 -0.14581E-05 1371 0.242E-03 0.158E-02
RMM: 17 -0.155874876652E+04 0.97373E-06 -0.69122E-06 1368 0.165E-03
703 T= 1433. E= -.14728065E+04 F= -.15587488E+04 E0= -.15587326E+04 EK= 0.53167E+02 SP= 0.33E+02 SK= 0.39E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.155987889776E+04 -0.11301E+01 -0.15240E+00 2420 0.884E-01 0.691E-01
RMM: 2 -0.156015315692E+04 -0.27426E+00 -0.40669E-01 2895 0.327E-01 0.298E+00
RMM: 3 -0.155997053200E+04 0.18262E+00 -0.69896E-02 2571 0.150E-01 0.178E+00
RMM: 4 -0.156009926860E+04 -0.12874E+00 -0.57390E-02 2621 0.119E-01 0.183E+00
RMM: 5 -0.156009256101E+04 0.67076E-02 -0.27061E-02 2490 0.883E-02 0.286E+00
RMM: 6 -0.155992810044E+04 0.16446E+00 -0.98426E-03 2501 0.572E-02 0.881E-01
RMM: 7 -0.155992610017E+04 0.20003E-02 -0.60568E-03 2558 0.464E-02 0.555E-01
RMM: 8 -0.155993309008E+04 -0.69899E-02 -0.52610E-03 2607 0.361E-02 0.780E-01
RMM: 9 -0.155991925829E+04 0.13832E-01 -0.26648E-03 2500 0.315E-02 0.244E-01
RMM: 10 -0.155991908067E+04 0.17762E-03 -0.14976E-03 2482 0.248E-02 0.200E-01
RMM: 11 -0.155991890965E+04 0.17102E-03 -0.82856E-04 2463 0.187E-02 0.162E-01
RMM: 12 -0.155991865958E+04 0.25007E-03 -0.34815E-04 2439 0.125E-02 0.964E-02
RMM: 13 -0.155991853045E+04 0.12913E-03 -0.11895E-04 2317 0.729E-03 0.516E-02
RMM: 14 -0.155991850684E+04 0.23609E-04 -0.58799E-05 1994 0.439E-03 0.420E-02
RMM: 15 -0.155991849181E+04 0.15029E-04 -0.25290E-05 1586 0.308E-03 0.230E-02
RMM: 16 -0.155991848637E+04 0.54472E-05 -0.13771E-05 1375 0.221E-03
704 T= 1465. E= -.14728519E+04 F= -.15599185E+04 E0= -.15598997E+04 EK= 0.54352E+02 SP= 0.33E+02 SK= 0.23E-02
Information: wavefunction orthogonal band 1208 0.8978
Information: wavefunction orthogonal band 1210 0.8449
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156143545528E+04 -0.15170E+01 -0.14537E+00 2420 0.887E-01 0.725E-01
RMM: 2 -0.156162616505E+04 -0.19071E+00 -0.36325E-01 2875 0.320E-01 0.226E+00
RMM: 3 -0.156160781736E+04 0.18348E-01 -0.66921E-02 2610 0.143E-01 0.252E+00
RMM: 4 -0.156225422998E+04 -0.64641E+00 -0.80601E-02 2571 0.145E-01 0.704E+00
RMM: 5 -0.156164847799E+04 0.60575E+00 -0.53568E-02 2558 0.126E-01 0.213E+00
RMM: 6 -0.156148036212E+04 0.16812E+00 -0.17994E-02 2464 0.867E-02 0.714E-01
RMM: 7 -0.156147617773E+04 0.41844E-02 -0.89370E-03 2566 0.518E-02 0.463E-01
RMM: 8 -0.156148830266E+04 -0.12125E-01 -0.53597E-03 2540 0.384E-02 0.636E-01
RMM: 9 -0.156147455119E+04 0.13751E-01 -0.28968E-03 2508 0.301E-02 0.352E-01
RMM: 10 -0.156147260275E+04 0.19484E-02 -0.15023E-03 2515 0.225E-02 0.213E-01
RMM: 11 -0.156147275632E+04 -0.15357E-03 -0.12596E-03 2570 0.207E-02 0.216E-01
RMM: 12 -0.156147181630E+04 0.94001E-03 -0.60487E-04 2472 0.161E-02 0.112E-01
RMM: 13 -0.156147178008E+04 0.36219E-04 -0.21601E-04 2387 0.987E-03 0.813E-02
RMM: 14 -0.156147165483E+04 0.12525E-03 -0.10585E-04 2380 0.601E-03 0.587E-02
RMM: 15 -0.156147161642E+04 0.38413E-04 -0.41388E-05 1779 0.413E-03 0.310E-02
RMM: 16 -0.156147161184E+04 0.45833E-05 -0.20979E-05 1485 0.288E-03
705 T= 1508. E= -.14729089E+04 F= -.15614716E+04 E0= -.15614519E+04 EK= 0.55943E+02 SP= 0.33E+02 SK= 0.31E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156258568870E+04 -0.11141E+01 -0.15833E+00 2420 0.939E-01 0.798E-01
RMM: 2 -0.156272915331E+04 -0.14346E+00 -0.35357E-01 2853 0.337E-01 0.217E+00
RMM: 3 -0.156286249898E+04 -0.13335E+00 -0.72587E-02 2605 0.150E-01 0.348E+00
RMM: 4 -0.156282603477E+04 0.36464E-01 -0.72617E-02 2579 0.136E-01 0.306E+00
RMM: 5 -0.156277688802E+04 0.49147E-01 -0.38096E-02 2518 0.113E-01 0.250E+00
RMM: 6 -0.156266940225E+04 0.10749E+00 -0.15514E-02 2513 0.682E-02 0.139E+00
RMM: 7 -0.156262525349E+04 0.44149E-01 -0.89415E-03 2526 0.549E-02 0.439E-01
RMM: 8 -0.156264201275E+04 -0.16759E-01 -0.64417E-03 2592 0.388E-02 0.785E-01
RMM: 9 -0.156262322639E+04 0.18786E-01 -0.39934E-03 2559 0.346E-02 0.365E-01
RMM: 10 -0.156262204735E+04 0.11790E-02 -0.16223E-03 2465 0.265E-02 0.257E-01
RMM: 11 -0.156262286721E+04 -0.81986E-03 -0.12758E-03 2521 0.220E-02 0.246E-01
RMM: 12 -0.156262168350E+04 0.11837E-02 -0.82168E-04 2525 0.172E-02 0.128E-01
RMM: 13 -0.156262125941E+04 0.42408E-03 -0.24627E-04 2385 0.106E-02 0.577E-02
RMM: 14 -0.156262122129E+04 0.38119E-04 -0.88555E-05 2280 0.555E-03 0.526E-02
RMM: 15 -0.156262118167E+04 0.39623E-04 -0.33325E-05 1689 0.370E-03 0.283E-02
RMM: 16 -0.156262117664E+04 0.50292E-05 -0.16449E-05 1401 0.259E-03
706 T= 1541. E= -.14729354E+04 F= -.15626212E+04 E0= -.15626034E+04 EK= 0.57155E+02 SP= 0.33E+02 SK= 0.18E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156305076302E+04 -0.42958E+00 -0.17189E+00 2420 0.978E-01 0.738E-01
RMM: 2 -0.156311525881E+04 -0.64496E-01 -0.35500E-01 2836 0.351E-01 0.119E+00
RMM: 3 -0.156356993520E+04 -0.45468E+00 -0.84270E-02 2607 0.158E-01 0.524E+00
RMM: 4 -0.156352315266E+04 0.46783E-01 -0.60414E-02 2529 0.135E-01 0.356E+00
RMM: 5 -0.156324900361E+04 0.27415E+00 -0.29835E-02 2497 0.991E-02 0.224E+00
RMM: 6 -0.156310508210E+04 0.14392E+00 -0.19932E-02 2551 0.755E-02 0.779E-01
RMM: 7 -0.156309476557E+04 0.10317E-01 -0.76852E-03 2484 0.526E-02 0.595E-01
RMM: 8 -0.156310164592E+04 -0.68803E-02 -0.56541E-03 2568 0.387E-02 0.749E-01
RMM: 9 -0.156308954875E+04 0.12097E-01 -0.28628E-03 2502 0.313E-02 0.322E-01
RMM: 10 -0.156308912191E+04 0.42685E-03 -0.14807E-03 2473 0.242E-02 0.260E-01
RMM: 11 -0.156308843432E+04 0.68759E-03 -0.14935E-03 2558 0.235E-02 0.211E-01
RMM: 12 -0.156308793831E+04 0.49601E-03 -0.75658E-04 2465 0.185E-02 0.118E-01
RMM: 13 -0.156308775993E+04 0.17837E-03 -0.23843E-04 2393 0.103E-02 0.667E-02
RMM: 14 -0.156308769238E+04 0.67557E-04 -0.89733E-05 2279 0.561E-03 0.422E-02
RMM: 15 -0.156308766428E+04 0.28097E-04 -0.38981E-05 1731 0.370E-03 0.282E-02
RMM: 16 -0.156308766298E+04 0.13030E-05 -0.22063E-05 1485 0.282E-03
707 T= 1555. E= -.14729144E+04 F= -.15630877E+04 E0= -.15630729E+04 EK= 0.57695E+02 SP= 0.32E+02 SK= 0.24E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156317274171E+04 -0.85077E-01 -0.17576E+00 2420 0.977E-01 0.698E-01
RMM: 2 -0.156321644125E+04 -0.43700E-01 -0.39987E-01 2872 0.356E-01 0.788E-01
RMM: 3 -0.156374103387E+04 -0.52459E+00 -0.93316E-02 2539 0.174E-01 0.578E+00
RMM: 4 -0.156360821508E+04 0.13282E+00 -0.65689E-02 2548 0.134E-01 0.289E+00
RMM: 5 -0.156326107876E+04 0.34714E+00 -0.28158E-02 2482 0.100E-01 0.147E+00
RMM: 6 -0.156329475116E+04 -0.33672E-01 -0.15417E-02 2583 0.634E-02 0.202E+00
RMM: 7 -0.156321626951E+04 0.78482E-01 -0.78093E-03 2482 0.548E-02 0.411E-01
RMM: 8 -0.156321800754E+04 -0.17380E-02 -0.31962E-03 2455 0.364E-02 0.430E-01
RMM: 9 -0.156322024135E+04 -0.22338E-02 -0.26655E-03 2570 0.277E-02 0.418E-01
RMM: 10 -0.156321790528E+04 0.23361E-02 -0.18582E-03 2570 0.226E-02 0.394E-01
RMM: 11 -0.156321576985E+04 0.21354E-02 -0.14879E-03 2585 0.227E-02 0.238E-01
RMM: 12 -0.156321492893E+04 0.84092E-03 -0.72831E-04 2476 0.178E-02 0.137E-01
RMM: 13 -0.156321467259E+04 0.25634E-03 -0.26017E-04 2384 0.107E-02 0.715E-02
RMM: 14 -0.156321455780E+04 0.11479E-03 -0.86565E-05 2294 0.620E-03 0.420E-02
RMM: 15 -0.156321454625E+04 0.11554E-04 -0.34142E-05 1688 0.363E-03 0.289E-02
RMM: 16 -0.156321454150E+04 0.47445E-05 -0.15242E-05 1391 0.246E-03
708 T= 1559. E= -.14728859E+04 F= -.15632145E+04 E0= -.15632014E+04 EK= 0.57851E+02 SP= 0.32E+02 SK= 0.26E-03
Information: wavefunction orthogonal band 1210 0.8966
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156340374126E+04 -0.18920E+00 -0.15965E+00 2420 0.910E-01 0.622E-01
RMM: 2 -0.156350493247E+04 -0.10119E+00 -0.42221E-01 2903 0.340E-01 0.147E+00
RMM: 3 -0.156361248352E+04 -0.10755E+00 -0.67975E-02 2640 0.143E-01 0.321E+00
RMM: 4 -0.156379474675E+04 -0.18226E+00 -0.56105E-02 2554 0.123E-01 0.355E+00
RMM: 5 -0.156373703857E+04 0.57708E-01 -0.36768E-02 2557 0.992E-02 0.258E+00
RMM: 6 -0.156345956218E+04 0.27748E+00 -0.18493E-02 2529 0.761E-02 0.837E-01
RMM: 7 -0.156344865151E+04 0.10911E-01 -0.73804E-03 2525 0.500E-02 0.312E-01
RMM: 8 -0.156346030700E+04 -0.11655E-01 -0.46004E-03 2555 0.358E-02 0.686E-01
RMM: 9 -0.156344922015E+04 0.11087E-01 -0.25874E-03 2515 0.283E-02 0.346E-01
RMM: 10 -0.156344796382E+04 0.12563E-02 -0.16368E-03 2522 0.245E-02 0.259E-01
RMM: 11 -0.156344788682E+04 0.76993E-04 -0.10282E-03 2490 0.207E-02 0.197E-01
RMM: 12 -0.156344735934E+04 0.52748E-03 -0.50863E-04 2449 0.153E-02 0.108E-01
RMM: 13 -0.156344725900E+04 0.10034E-03 -0.18015E-04 2328 0.915E-03 0.608E-02
RMM: 14 -0.156344722888E+04 0.30112E-04 -0.71224E-05 2186 0.531E-03 0.344E-02
RMM: 15 -0.156344722063E+04 0.82510E-05 -0.36785E-05 1696 0.334E-03
709 T= 1564. E= -.14728807E+04 F= -.15634472E+04 E0= -.15634350E+04 EK= 0.58032E+02 SP= 0.33E+02 SK= 0.25E-02
Information: wavefunction orthogonal band 1206 0.8471
Information: wavefunction orthogonal band 1207 0.8983
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156387152139E+04 -0.42429E+00 -0.14705E+00 2420 0.873E-01 0.634E-01
RMM: 2 -0.156403586628E+04 -0.16434E+00 -0.40444E-01 2888 0.326E-01 0.249E+00
RMM: 3 -0.156400083844E+04 0.35028E-01 -0.63876E-02 2599 0.142E-01 0.214E+00
RMM: 4 -0.156427983231E+04 -0.27899E+00 -0.50716E-02 2534 0.120E-01 0.463E+00
RMM: 5 -0.156397743173E+04 0.30240E+00 -0.26244E-02 2519 0.930E-02 0.123E+00
RMM: 6 -0.156393066422E+04 0.46768E-01 -0.11139E-02 2544 0.626E-02 0.806E-01
RMM: 7 -0.156391429313E+04 0.16371E-01 -0.57598E-03 2506 0.436E-02 0.409E-01
RMM: 8 -0.156391359481E+04 0.69832E-03 -0.29413E-03 2480 0.332E-02 0.317E-01
RMM: 9 -0.156392405740E+04 -0.10463E-01 -0.32593E-03 2656 0.284E-02 0.493E-01
RMM: 10 -0.156391340030E+04 0.10657E-01 -0.20799E-03 2625 0.229E-02 0.232E-01
RMM: 11 -0.156391227395E+04 0.11263E-02 -0.90799E-04 2486 0.190E-02 0.173E-01
RMM: 12 -0.156391192629E+04 0.34767E-03 -0.41720E-04 2450 0.133E-02 0.116E-01
RMM: 13 -0.156391171130E+04 0.21499E-03 -0.13196E-04 2316 0.799E-03 0.554E-02
RMM: 14 -0.156391169196E+04 0.19343E-04 -0.50889E-05 1954 0.439E-03 0.370E-02
RMM: 15 -0.156391167539E+04 0.16567E-04 -0.20292E-05 1485 0.273E-03 0.256E-02
RMM: 16 -0.156391166562E+04 0.97760E-05 -0.93347E-06 1371 0.187E-03
710 T= 1573. E= -.14728926E+04 F= -.15639117E+04 E0= -.15639024E+04 EK= 0.58367E+02 SP= 0.33E+02 SK= 0.78E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156443202658E+04 -0.52035E+00 -0.14986E+00 2420 0.886E-01 0.665E-01
RMM: 2 -0.156451702947E+04 -0.85003E-01 -0.39636E-01 2905 0.324E-01 0.138E+00
RMM: 3 -0.156468451306E+04 -0.16748E+00 -0.64643E-02 2623 0.140E-01 0.356E+00
RMM: 4 -0.156468280069E+04 0.17124E-02 -0.56450E-02 2557 0.125E-01 0.247E+00
RMM: 5 -0.156471491728E+04 -0.32117E-01 -0.31467E-02 2523 0.982E-02 0.284E+00
RMM: 6 -0.156447922507E+04 0.23569E+00 -0.11372E-02 2492 0.621E-02 0.674E-01
RMM: 7 -0.156447711383E+04 0.21112E-02 -0.75955E-03 2579 0.485E-02 0.431E-01
RMM: 8 -0.156448617953E+04 -0.90657E-02 -0.47846E-03 2547 0.347E-02 0.651E-01
RMM: 9 -0.156447452805E+04 0.11651E-01 -0.29668E-03 2539 0.309E-02 0.300E-01
RMM: 10 -0.156447311058E+04 0.14175E-02 -0.14719E-03 2493 0.237E-02 0.206E-01
RMM: 11 -0.156447339322E+04 -0.28264E-03 -0.12330E-03 2562 0.202E-02 0.185E-01
RMM: 12 -0.156447250900E+04 0.88422E-03 -0.56956E-04 2488 0.149E-02 0.108E-01
RMM: 13 -0.156447227622E+04 0.23278E-03 -0.18817E-04 2341 0.922E-03 0.637E-02
RMM: 14 -0.156447220118E+04 0.75041E-04 -0.60868E-05 2068 0.511E-03 0.283E-02
RMM: 15 -0.156447220739E+04 -0.62104E-05 -0.28301E-05 1607 0.294E-03
711 T= 1583. E= -.14729173E+04 F= -.15644722E+04 E0= -.15644683E+04 EK= 0.58713E+02 SP= 0.33E+02 SK= 0.17E-01
Information: wavefunction orthogonal band 1208 0.8943
Information: wavefunction orthogonal band 1209 0.8852
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156484806420E+04 -0.37586E+00 -0.14538E+00 2421 0.867E-01 0.682E-01
RMM: 2 -0.156498490510E+04 -0.13684E+00 -0.39396E-01 2897 0.322E-01 0.205E+00
RMM: 3 -0.156500458198E+04 -0.19677E-01 -0.64501E-02 2596 0.142E-01 0.273E+00
RMM: 4 -0.156536200949E+04 -0.35743E+00 -0.67106E-02 2556 0.134E-01 0.464E+00
RMM: 5 -0.156521474375E+04 0.14727E+00 -0.48366E-02 2594 0.113E-01 0.274E+00
RMM: 6 -0.156489144410E+04 0.32330E+00 -0.17714E-02 2491 0.788E-02 0.541E-01
RMM: 7 -0.156489019423E+04 0.12499E-02 -0.88692E-03 2579 0.527E-02 0.448E-01
RMM: 8 -0.156489327926E+04 -0.30850E-02 -0.33884E-03 2488 0.342E-02 0.417E-01
RMM: 9 -0.156489259062E+04 0.68864E-03 -0.24601E-03 2544 0.260E-02 0.435E-01
RMM: 10 -0.156488993356E+04 0.26571E-02 -0.21520E-03 2633 0.244E-02 0.259E-01
RMM: 11 -0.156488855720E+04 0.13764E-02 -0.11015E-03 2503 0.206E-02 0.204E-01
RMM: 12 -0.156488805296E+04 0.50424E-03 -0.52962E-04 2458 0.155E-02 0.138E-01
RMM: 13 -0.156488784380E+04 0.20916E-03 -0.17961E-04 2321 0.950E-03 0.636E-02
RMM: 14 -0.156488782004E+04 0.23757E-04 -0.61424E-05 2141 0.506E-03 0.380E-02
RMM: 15 -0.156488779536E+04 0.24683E-04 -0.30170E-05 1645 0.320E-03 0.212E-02
RMM: 16 -0.156488779160E+04 0.37599E-05 -0.12521E-05 1375 0.213E-03
712 T= 1586. E= -.14729264E+04 F= -.15648878E+04 E0= -.15648896E+04 EK= 0.58849E+02 SP= 0.33E+02 SK= 0.32E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156493591251E+04 -0.48117E-01 -0.14858E+00 2420 0.861E-01 0.655E-01
RMM: 2 -0.156507528083E+04 -0.13937E+00 -0.43073E-01 2919 0.328E-01 0.204E+00
RMM: 3 -0.156509420712E+04 -0.18926E-01 -0.64369E-02 2615 0.142E-01 0.276E+00
RMM: 4 -0.156519923511E+04 -0.10503E+00 -0.57023E-02 2635 0.118E-01 0.181E+00
RMM: 5 -0.156498889675E+04 0.21034E+00 -0.21137E-02 2456 0.830E-02 0.748E-01
RMM: 6 -0.156506027467E+04 -0.71378E-01 -0.12172E-02 2630 0.523E-02 0.177E+00
RMM: 7 -0.156498117571E+04 0.79099E-01 -0.56749E-03 2492 0.424E-02 0.364E-01
RMM: 8 -0.156498236714E+04 -0.11914E-02 -0.27044E-03 2519 0.312E-02 0.298E-01
RMM: 9 -0.156498500875E+04 -0.26416E-02 -0.22847E-03 2593 0.251E-02 0.443E-01
RMM: 10 -0.156498153806E+04 0.34707E-02 -0.15825E-03 2590 0.211E-02 0.277E-01
RMM: 11 -0.156498068293E+04 0.85513E-03 -0.10122E-03 2542 0.193E-02 0.175E-01
RMM: 12 -0.156497988977E+04 0.79316E-03 -0.43579E-04 2451 0.139E-02 0.897E-02
RMM: 13 -0.156497979459E+04 0.95172E-04 -0.12175E-04 2312 0.761E-03 0.513E-02
RMM: 14 -0.156497976147E+04 0.33119E-04 -0.46950E-05 1841 0.407E-03 0.411E-02
RMM: 15 -0.156497974054E+04 0.20932E-04 -0.18101E-05 1413 0.272E-03 0.243E-02
RMM: 16 -0.156497973501E+04 0.55314E-05 -0.90469E-06 1369 0.192E-03
713 T= 1579. E= -.14729320E+04 F= -.15649797E+04 E0= -.15649862E+04 EK= 0.58582E+02 SP= 0.33E+02 SK= 0.50E-01
Information: wavefunction orthogonal band 1204 0.8867
Information: wavefunction orthogonal band 1210 0.8874
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156460194563E+04 0.37779E+00 -0.14997E+00 2420 0.869E-01 0.634E-01
RMM: 2 -0.156464238512E+04 -0.40439E-01 -0.41344E-01 2933 0.329E-01 0.494E-01
RMM: 3 -0.156562332185E+04 -0.98094E+00 -0.10240E-01 2571 0.171E-01 0.754E+00
RMM: 4 -0.156468960045E+04 0.93372E+00 -0.46630E-02 2463 0.131E-01 0.132E+00
RMM: 5 -0.156475001646E+04 -0.60416E-01 -0.21778E-02 2598 0.845E-02 0.185E+00
RMM: 6 -0.156465475652E+04 0.95260E-01 -0.86041E-03 2506 0.507E-02 0.838E-01
RMM: 7 -0.156464974963E+04 0.50069E-02 -0.65831E-03 2564 0.449E-02 0.555E-01
RMM: 8 -0.156464709534E+04 0.26543E-02 -0.26050E-03 2461 0.317E-02 0.336E-01
RMM: 9 -0.156465590065E+04 -0.88053E-02 -0.27619E-03 2652 0.243E-02 0.422E-01
RMM: 10 -0.156464539054E+04 0.10510E-01 -0.16156E-03 2596 0.209E-02 0.188E-01
RMM: 11 -0.156464550752E+04 -0.11697E-03 -0.11351E-03 2604 0.192E-02 0.179E-01
RMM: 12 -0.156464483203E+04 0.67548E-03 -0.53027E-04 2490 0.144E-02 0.110E-01
RMM: 13 -0.156464456378E+04 0.26825E-03 -0.18505E-04 2360 0.924E-03 0.503E-02
RMM: 14 -0.156464454360E+04 0.20182E-04 -0.53769E-05 1992 0.486E-03 0.357E-02
RMM: 15 -0.156464453494E+04 0.86563E-05 -0.23409E-05 1544 0.287E-03
714 T= 1559. E= -.14729280E+04 F= -.15646445E+04 E0= -.15646542E+04 EK= 0.57826E+02 SP= 0.34E+02 SK= 0.69E-01
Information: wavefunction orthogonal band 1206 0.8973
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156391427332E+04 0.73027E+00 -0.15303E+00 2420 0.893E-01 0.664E-01
RMM: 2 -0.156404131518E+04 -0.12704E+00 -0.39232E-01 2887 0.338E-01 0.184E+00
RMM: 3 -0.156412376054E+04 -0.82445E-01 -0.70872E-02 2619 0.147E-01 0.316E+00
RMM: 4 -0.156416316107E+04 -0.39401E-01 -0.56292E-02 2541 0.127E-01 0.349E+00
RMM: 5 -0.156445676119E+04 -0.29360E+00 -0.53199E-02 2654 0.111E-01 0.347E+00
RMM: 6 -0.156396281551E+04 0.49395E+00 -0.22131E-02 2514 0.832E-02 0.598E-01
RMM: 7 -0.156396902088E+04 -0.62054E-02 -0.11987E-02 2647 0.526E-02 0.581E-01
RMM: 8 -0.156396187239E+04 0.71485E-02 -0.52600E-03 2517 0.375E-02 0.602E-01
RMM: 9 -0.156395499274E+04 0.68797E-02 -0.25919E-03 2490 0.314E-02 0.279E-01
RMM: 10 -0.156395437684E+04 0.61590E-03 -0.14007E-03 2476 0.239E-02 0.237E-01
RMM: 11 -0.156395443154E+04 -0.54696E-04 -0.10537E-03 2498 0.204E-02 0.189E-01
RMM: 12 -0.156395384997E+04 0.58157E-03 -0.60816E-04 2484 0.159E-02 0.133E-01
RMM: 13 -0.156395360494E+04 0.24502E-03 -0.20813E-04 2375 0.978E-03 0.661E-02
RMM: 14 -0.156395352841E+04 0.76528E-04 -0.90222E-05 2277 0.552E-03 0.410E-02
RMM: 15 -0.156395350477E+04 0.23647E-04 -0.31695E-05 1670 0.352E-03 0.256E-02
RMM: 16 -0.156395350283E+04 0.19364E-05 -0.16904E-05 1409 0.252E-03
715 T= 1528. E= -.14729121E+04 F= -.15639535E+04 E0= -.15639653E+04 EK= 0.56677E+02 SP= 0.34E+02 SK= 0.82E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156314746858E+04 0.80604E+00 -0.16345E+00 2420 0.924E-01 0.671E-01
RMM: 2 -0.156339746378E+04 -0.25000E+00 -0.40582E-01 2868 0.354E-01 0.284E+00
RMM: 3 -0.156325214794E+04 0.14532E+00 -0.75209E-02 2599 0.154E-01 0.199E+00
RMM: 4 -0.156340956187E+04 -0.15741E+00 -0.56926E-02 2563 0.127E-01 0.385E+00
RMM: 5 -0.156362606987E+04 -0.21651E+00 -0.50125E-02 2641 0.108E-01 0.340E+00
RMM: 6 -0.156319759080E+04 0.42848E+00 -0.22666E-02 2529 0.839E-02 0.642E-01
RMM: 7 -0.156319090109E+04 0.66897E-02 -0.85382E-03 2557 0.534E-02 0.417E-01
RMM: 8 -0.156321480340E+04 -0.23902E-01 -0.74306E-03 2608 0.420E-02 0.926E-01
RMM: 9 -0.156318861680E+04 0.26187E-01 -0.42478E-03 2550 0.362E-02 0.339E-01
RMM: 10 -0.156318803643E+04 0.58036E-03 -0.23680E-03 2546 0.282E-02 0.259E-01
RMM: 11 -0.156318840962E+04 -0.37319E-03 -0.13579E-03 2500 0.224E-02 0.224E-01
RMM: 12 -0.156318700693E+04 0.14027E-02 -0.61614E-04 2456 0.159E-02 0.123E-01
RMM: 13 -0.156318682008E+04 0.18685E-03 -0.20034E-04 2383 0.967E-03 0.551E-02
RMM: 14 -0.156318678496E+04 0.35117E-04 -0.89253E-05 2291 0.533E-03 0.488E-02
RMM: 15 -0.156318676297E+04 0.21993E-04 -0.37203E-05 1731 0.338E-03 0.304E-02
RMM: 16 -0.156318674344E+04 0.19529E-04 -0.15268E-05 1391 0.247E-03 0.180E-02
RMM: 17 -0.156318674071E+04 0.27357E-05 -0.90156E-06 1369 0.185E-03
716 T= 1495. E= -.14728820E+04 F= -.15631867E+04 E0= -.15632024E+04 EK= 0.55450E+02 SP= 0.35E+02 SK= 0.85E-01
Information: wavefunction orthogonal band 1207 0.8962
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156277107288E+04 0.41567E+00 -0.16794E+00 2420 0.945E-01 0.673E-01
RMM: 2 -0.156293230516E+04 -0.16123E+00 -0.39300E-01 2864 0.353E-01 0.221E+00
RMM: 3 -0.156290764443E+04 0.24661E-01 -0.74016E-02 2631 0.152E-01 0.231E+00
RMM: 4 -0.156309903207E+04 -0.19139E+00 -0.55749E-02 2543 0.127E-01 0.416E+00
RMM: 5 -0.156312543665E+04 -0.26405E-01 -0.40237E-02 2574 0.104E-01 0.277E+00
RMM: 6 -0.156281598653E+04 0.30945E+00 -0.15940E-02 2479 0.750E-02 0.625E-01
RMM: 7 -0.156281256874E+04 0.34178E-02 -0.74130E-03 2522 0.524E-02 0.483E-01
RMM: 8 -0.156282143813E+04 -0.88694E-02 -0.49879E-03 2550 0.387E-02 0.636E-01
RMM: 9 -0.156281598030E+04 0.54578E-02 -0.35644E-03 2569 0.318E-02 0.509E-01
RMM: 10 -0.156281052855E+04 0.54517E-02 -0.25417E-03 2585 0.289E-02 0.283E-01
RMM: 11 -0.156281028935E+04 0.23920E-03 -0.13297E-03 2487 0.232E-02 0.213E-01
RMM: 12 -0.156280939672E+04 0.89263E-03 -0.60135E-04 2431 0.166E-02 0.110E-01
RMM: 13 -0.156280934181E+04 0.54914E-04 -0.19416E-04 2354 0.945E-03 0.751E-02
RMM: 14 -0.156280925425E+04 0.87556E-04 -0.76778E-05 2246 0.552E-03 0.452E-02
RMM: 15 -0.156280924134E+04 0.12908E-04 -0.32572E-05 1656 0.336E-03 0.279E-02
RMM: 16 -0.156280923048E+04 0.10858E-04 -0.16606E-05 1411 0.246E-03 0.160E-02
RMM: 17 -0.156280923084E+04 -0.35131E-06 -0.92371E-06 1370 0.174E-03
717 T= 1472. E= -.14728615E+04 F= -.15628092E+04 E0= -.15628296E+04 EK= 0.54617E+02 SP= 0.35E+02 SK= 0.80E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156305903080E+04 -0.24980E+00 -0.15423E+00 2420 0.890E-01 0.624E-01
RMM: 2 -0.156310141023E+04 -0.42379E-01 -0.39332E-01 2911 0.334E-01 0.653E-01
RMM: 3 -0.156372517241E+04 -0.62376E+00 -0.87102E-02 2578 0.161E-01 0.489E+00
RMM: 4 -0.156318741856E+04 0.53775E+00 -0.40420E-02 2502 0.115E-01 0.134E+00
RMM: 5 -0.156321507098E+04 -0.27652E-01 -0.18265E-02 2600 0.735E-02 0.265E+00
RMM: 6 -0.156310708550E+04 0.10799E+00 -0.10149E-02 2513 0.571E-02 0.693E-01
RMM: 7 -0.156310421940E+04 0.28661E-02 -0.58536E-03 2523 0.467E-02 0.503E-01
RMM: 8 -0.156310857518E+04 -0.43558E-02 -0.39747E-03 2560 0.336E-02 0.558E-01
RMM: 9 -0.156310260074E+04 0.59744E-02 -0.27239E-03 2571 0.279E-02 0.341E-01
RMM: 10 -0.156309937550E+04 0.32252E-02 -0.12808E-03 2472 0.226E-02 0.189E-01
RMM: 11 -0.156309945831E+04 -0.82808E-04 -0.92480E-04 2499 0.196E-02 0.181E-01
RMM: 12 -0.156309896544E+04 0.49287E-03 -0.48339E-04 2456 0.147E-02 0.910E-02
RMM: 13 -0.156309887565E+04 0.89792E-04 -0.15439E-04 2381 0.847E-03 0.582E-02
RMM: 14 -0.156309882720E+04 0.48452E-04 -0.59806E-05 2016 0.466E-03 0.372E-02
RMM: 15 -0.156309881709E+04 0.10108E-04 -0.23615E-05 1536 0.299E-03 0.211E-02
RMM: 16 -0.156309881389E+04 0.31991E-05 -0.10002E-05 1368 0.202E-03
718 T= 1467. E= -.14728812E+04 F= -.15630988E+04 E0= -.15631209E+04 EK= 0.54440E+02 SP= 0.36E+02 SK= 0.71E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156375761361E+04 -0.65880E+00 -0.15021E+00 2420 0.862E-01 0.626E-01
RMM: 2 -0.156381498973E+04 -0.57376E-01 -0.39836E-01 2915 0.328E-01 0.994E-01
RMM: 3 -0.156412890189E+04 -0.31391E+00 -0.73952E-02 2625 0.147E-01 0.381E+00
RMM: 4 -0.156382872304E+04 0.30018E+00 -0.28756E-02 2462 0.104E-01 0.115E+00
RMM: 5 -0.156390815275E+04 -0.79430E-01 -0.15373E-02 2630 0.655E-02 0.229E+00
RMM: 6 -0.156381020852E+04 0.97944E-01 -0.93598E-03 2525 0.534E-02 0.786E-01
RMM: 7 -0.156380075701E+04 0.94515E-02 -0.42814E-03 2495 0.406E-02 0.415E-01
RMM: 8 -0.156380597581E+04 -0.52188E-02 -0.26170E-03 2516 0.295E-02 0.428E-01
RMM: 9 -0.156380523416E+04 0.74165E-03 -0.27941E-03 2677 0.249E-02 0.386E-01
RMM: 10 -0.156379937409E+04 0.58601E-02 -0.16684E-03 2580 0.236E-02 0.223E-01
RMM: 11 -0.156379907723E+04 0.29686E-03 -0.89055E-04 2490 0.192E-02 0.141E-01
RMM: 12 -0.156379881534E+04 0.26189E-03 -0.43732E-04 2477 0.129E-02 0.113E-01
RMM: 13 -0.156379840132E+04 0.41401E-03 -0.13859E-04 2356 0.783E-03 0.456E-02
RMM: 14 -0.156379836142E+04 0.39901E-04 -0.44562E-05 1871 0.437E-03 0.244E-02
RMM: 15 -0.156379836667E+04 -0.52530E-05 -0.18293E-05 1441 0.260E-03
719 T= 1474. E= -.14729142E+04 F= -.15637984E+04 E0= -.15638192E+04 EK= 0.54688E+02 SP= 0.36E+02 SK= 0.63E-01
Information: wavefunction orthogonal band 1206 0.8947
Information: wavefunction orthogonal band 1210 0.8968
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156446471958E+04 -0.66636E+00 -0.15099E+00 2420 0.887E-01 0.678E-01
RMM: 2 -0.156451332828E+04 -0.48609E-01 -0.34626E-01 2881 0.328E-01 0.887E-01
RMM: 3 -0.156504859925E+04 -0.53527E+00 -0.86607E-02 2597 0.158E-01 0.475E+00
RMM: 4 -0.156477668025E+04 0.27192E+00 -0.63341E-02 2559 0.128E-01 0.209E+00
RMM: 5 -0.156482723878E+04 -0.50559E-01 -0.34014E-02 2528 0.983E-02 0.436E+00
RMM: 6 -0.156450659286E+04 0.32065E+00 -0.16330E-02 2508 0.750E-02 0.746E-01
RMM: 7 -0.156450262097E+04 0.39719E-02 -0.96326E-03 2561 0.581E-02 0.430E-01
RMM: 8 -0.156450194056E+04 0.68041E-03 -0.33075E-03 2453 0.354E-02 0.356E-01
RMM: 9 -0.156450597084E+04 -0.40303E-02 -0.26517E-03 2543 0.291E-02 0.532E-01
RMM: 10 -0.156450177531E+04 0.41955E-02 -0.17828E-03 2546 0.233E-02 0.275E-01
RMM: 11 -0.156450073867E+04 0.10366E-02 -0.12252E-03 2540 0.210E-02 0.199E-01
RMM: 12 -0.156450032856E+04 0.41011E-03 -0.64373E-04 2500 0.158E-02 0.145E-01
RMM: 13 -0.156449972622E+04 0.60234E-03 -0.21965E-04 2406 0.988E-03 0.650E-02
RMM: 14 -0.156449964629E+04 0.79932E-04 -0.85042E-05 2285 0.561E-03 0.382E-02
RMM: 15 -0.156449963525E+04 0.11033E-04 -0.34612E-05 1692 0.355E-03 0.280E-02
RMM: 16 -0.156449962881E+04 0.64391E-05 -0.16428E-05 1403 0.257E-03
720 T= 1482. E= -.14729239E+04 F= -.15644996E+04 E0= -.15645191E+04 EK= 0.54983E+02 SP= 0.37E+02 SK= 0.57E-01
Information: wavefunction orthogonal band 1208 0.8815
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156503341587E+04 -0.53378E+00 -0.14665E+00 2420 0.878E-01 0.658E-01
RMM: 2 -0.156513344231E+04 -0.10003E+00 -0.33652E-01 2877 0.325E-01 0.161E+00
RMM: 3 -0.156519461761E+04 -0.61175E-01 -0.61746E-02 2681 0.135E-01 0.253E+00
RMM: 4 -0.156525178922E+04 -0.57172E-01 -0.41464E-02 2523 0.112E-01 0.238E+00
RMM: 5 -0.156527018134E+04 -0.18392E-01 -0.22938E-02 2511 0.849E-02 0.295E+00
RMM: 6 -0.156507659944E+04 0.19358E+00 -0.12566E-02 2502 0.648E-02 0.653E-01
RMM: 7 -0.156507105845E+04 0.55410E-02 -0.50786E-03 2467 0.475E-02 0.489E-01
RMM: 8 -0.156508470386E+04 -0.13645E-01 -0.53195E-03 2615 0.353E-02 0.689E-01
RMM: 9 -0.156506901843E+04 0.15685E-01 -0.34092E-03 2590 0.316E-02 0.341E-01
RMM: 10 -0.156506734297E+04 0.16755E-02 -0.14270E-03 2476 0.243E-02 0.191E-01
RMM: 11 -0.156506729295E+04 0.50020E-04 -0.81025E-04 2445 0.189E-02 0.151E-01
RMM: 12 -0.156506708042E+04 0.21252E-03 -0.34756E-04 2436 0.126E-02 0.810E-02
RMM: 13 -0.156506693867E+04 0.14175E-03 -0.11814E-04 2329 0.722E-03 0.433E-02
RMM: 14 -0.156506691485E+04 0.23823E-04 -0.66906E-05 2080 0.423E-03 0.349E-02
RMM: 15 -0.156506688005E+04 0.34796E-04 -0.21363E-05 1536 0.290E-03 0.177E-02
RMM: 16 -0.156506687773E+04 0.23266E-05 -0.93984E-06 1369 0.196E-03
721 T= 1487. E= -.14729173E+04 F= -.15650669E+04 E0= -.15650857E+04 EK= 0.55175E+02 SP= 0.37E+02 SK= 0.53E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156548535579E+04 -0.41848E+00 -0.14018E+00 2420 0.848E-01 0.625E-01
RMM: 2 -0.156567770990E+04 -0.19235E+00 -0.36770E-01 2893 0.318E-01 0.210E+00
RMM: 3 -0.156560130046E+04 0.76409E-01 -0.60342E-02 2631 0.136E-01 0.226E+00
RMM: 4 -0.156567522373E+04 -0.73923E-01 -0.52416E-02 2634 0.113E-01 0.185E+00
RMM: 5 -0.156570922321E+04 -0.33999E-01 -0.24575E-02 2497 0.886E-02 0.284E+00
RMM: 6 -0.156553672415E+04 0.17250E+00 -0.10459E-02 2472 0.593E-02 0.859E-01
RMM: 7 -0.156552446200E+04 0.12262E-01 -0.58654E-03 2522 0.472E-02 0.421E-01
RMM: 8 -0.156553672712E+04 -0.12265E-01 -0.47461E-03 2602 0.339E-02 0.671E-01
RMM: 9 -0.156552412713E+04 0.12600E-01 -0.31766E-03 2582 0.304E-02 0.309E-01
RMM: 10 -0.156552294514E+04 0.11820E-02 -0.17758E-03 2565 0.230E-02 0.225E-01
RMM: 11 -0.156552216711E+04 0.77803E-03 -0.97264E-04 2506 0.189E-02 0.166E-01
RMM: 12 -0.156552171394E+04 0.45317E-03 -0.42136E-04 2461 0.131E-02 0.961E-02
RMM: 13 -0.156552140630E+04 0.30765E-03 -0.14078E-04 2336 0.798E-03 0.493E-02
RMM: 14 -0.156552137806E+04 0.28231E-04 -0.50880E-05 1937 0.465E-03 0.349E-02
RMM: 15 -0.156552136657E+04 0.11494E-04 -0.23575E-05 1537 0.301E-03 0.199E-02
RMM: 16 -0.156552136491E+04 0.16569E-05 -0.10400E-05 1370 0.202E-03
722 T= 1489. E= -.14729206E+04 F= -.15655214E+04 E0= -.15655370E+04 EK= 0.55254E+02 SP= 0.37E+02 SK= 0.50E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156576004534E+04 -0.23868E+00 -0.13767E+00 2420 0.825E-01 0.602E-01
RMM: 2 -0.156585639369E+04 -0.96348E-01 -0.38666E-01 2915 0.314E-01 0.171E+00
RMM: 3 -0.156593563920E+04 -0.79246E-01 -0.58999E-02 2603 0.136E-01 0.247E+00
RMM: 4 -0.156590269338E+04 0.32946E-01 -0.40506E-02 2693 0.948E-02 0.115E+00
RMM: 5 -0.156592947756E+04 -0.26784E-01 -0.17868E-02 2523 0.689E-02 0.238E+00
RMM: 6 -0.156582294154E+04 0.10654E+00 -0.94726E-03 2540 0.532E-02 0.952E-01
RMM: 7 -0.156580055812E+04 0.22383E-01 -0.57259E-03 2534 0.443E-02 0.344E-01
RMM: 8 -0.156580119347E+04 -0.63535E-03 -0.29846E-03 2544 0.309E-02 0.343E-01
RMM: 9 -0.156580563446E+04 -0.44410E-02 -0.21447E-03 2555 0.262E-02 0.485E-01
RMM: 10 -0.156580090080E+04 0.47337E-02 -0.13653E-03 2555 0.201E-02 0.234E-01
RMM: 11 -0.156580028668E+04 0.61412E-03 -0.92550E-04 2533 0.190E-02 0.168E-01
RMM: 12 -0.156579980238E+04 0.48430E-03 -0.47734E-04 2470 0.139E-02 0.106E-01
RMM: 13 -0.156579964515E+04 0.15723E-03 -0.15747E-04 2345 0.864E-03 0.614E-02
RMM: 14 -0.156579959689E+04 0.48263E-04 -0.54206E-05 2001 0.486E-03 0.382E-02
RMM: 15 -0.156579958029E+04 0.16591E-04 -0.22961E-05 1530 0.306E-03 0.232E-02
RMM: 16 -0.156579957652E+04 0.37770E-05 -0.10523E-05 1369 0.206E-03
723 T= 1487. E= -.14729296E+04 F= -.15657996E+04 E0= -.15658080E+04 EK= 0.55162E+02 SP= 0.38E+02 SK= 0.47E-01
Information: wavefunction orthogonal band 1209 0.8968
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156579682280E+04 0.27575E-02 -0.14064E+00 2420 0.828E-01 0.585E-01
RMM: 2 -0.156589528480E+04 -0.98462E-01 -0.39007E-01 2911 0.317E-01 0.149E+00
RMM: 3 -0.156594971118E+04 -0.54426E-01 -0.59205E-02 2658 0.134E-01 0.226E+00
RMM: 4 -0.156598027768E+04 -0.30566E-01 -0.46517E-02 2626 0.106E-01 0.224E+00
RMM: 5 -0.156585180810E+04 0.12847E+00 -0.18311E-02 2463 0.808E-02 0.887E-01
RMM: 6 -0.156591570521E+04 -0.63897E-01 -0.10635E-02 2654 0.478E-02 0.175E+00
RMM: 7 -0.156583826426E+04 0.77441E-01 -0.50615E-03 2500 0.402E-02 0.328E-01
RMM: 8 -0.156584098919E+04 -0.27249E-02 -0.31466E-03 2546 0.328E-02 0.458E-01
RMM: 9 -0.156584516648E+04 -0.41773E-02 -0.29257E-03 2647 0.271E-02 0.522E-01
RMM: 10 -0.156583768035E+04 0.74861E-02 -0.16244E-03 2581 0.230E-02 0.199E-01
RMM: 11 -0.156583782563E+04 -0.14528E-03 -0.84945E-04 2481 0.189E-02 0.189E-01
RMM: 12 -0.156583719306E+04 0.63257E-03 -0.41897E-04 2460 0.133E-02 0.955E-02
RMM: 13 -0.156583706623E+04 0.12682E-03 -0.14023E-04 2339 0.816E-03 0.544E-02
RMM: 14 -0.156583703119E+04 0.35043E-04 -0.50807E-05 1941 0.456E-03 0.361E-02
RMM: 15 -0.156583701687E+04 0.14324E-04 -0.19974E-05 1460 0.281E-03 0.216E-02
RMM: 16 -0.156583701310E+04 0.37612E-05 -0.92609E-06 1369 0.192E-03
724 T= 1479. E= -.14729260E+04 F= -.15658370E+04 E0= -.15658365E+04 EK= 0.54854E+02 SP= 0.38E+02 SK= 0.43E-01
Information: wavefunction orthogonal band 1210 0.8726
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156570908887E+04 0.12793E+00 -0.14011E+00 2420 0.832E-01 0.584E-01
RMM: 2 -0.156586588558E+04 -0.15680E+00 -0.38091E-01 2905 0.317E-01 0.222E+00
RMM: 3 -0.156581085156E+04 0.55034E-01 -0.58856E-02 2642 0.135E-01 0.162E+00
RMM: 4 -0.156589594473E+04 -0.85093E-01 -0.47155E-02 2650 0.104E-01 0.195E+00
RMM: 5 -0.156586165234E+04 0.34292E-01 -0.20971E-02 2478 0.787E-02 0.234E+00
RMM: 6 -0.156575510471E+04 0.10655E+00 -0.70161E-03 2500 0.483E-02 0.697E-01
RMM: 7 -0.156575002174E+04 0.50830E-02 -0.55821E-03 2581 0.413E-02 0.425E-01
RMM: 8 -0.156576081925E+04 -0.10798E-01 -0.51126E-03 2687 0.343E-02 0.633E-01
RMM: 9 -0.156575099495E+04 0.98243E-02 -0.34122E-03 2655 0.294E-02 0.369E-01
RMM: 10 -0.156574780727E+04 0.31877E-02 -0.14921E-03 2499 0.248E-02 0.184E-01
RMM: 11 -0.156574763768E+04 0.16959E-03 -0.77929E-04 2456 0.184E-02 0.134E-01
RMM: 12 -0.156574737860E+04 0.25909E-03 -0.29478E-04 2423 0.119E-02 0.664E-02
RMM: 13 -0.156574733731E+04 0.41288E-04 -0.93286E-05 2314 0.638E-03 0.411E-02
RMM: 14 -0.156574732542E+04 0.11891E-04 -0.37381E-05 1735 0.367E-03 0.310E-02
RMM: 15 -0.156574730914E+04 0.16280E-04 -0.15390E-05 1395 0.244E-03 0.178E-02
RMM: 16 -0.156574730464E+04 0.44982E-05 -0.81798E-06 1369 0.179E-03
725 T= 1468. E= -.14728989E+04 F= -.15657473E+04 E0= -.15657410E+04 EK= 0.54464E+02 SP= 0.38E+02 SK= 0.37E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156578028537E+04 -0.32976E-01 -0.13993E+00 2422 0.819E-01 0.560E-01
RMM: 2 -0.156593917876E+04 -0.15889E+00 -0.40278E-01 2915 0.317E-01 0.213E+00
RMM: 3 -0.156586269170E+04 0.76487E-01 -0.56361E-02 2635 0.133E-01 0.140E+00
RMM: 4 -0.156585215996E+04 0.10532E-01 -0.23746E-02 2563 0.896E-02 0.134E+00
RMM: 5 -0.156588000577E+04 -0.27846E-01 -0.11552E-02 2502 0.630E-02 0.182E+00
RMM: 6 -0.156583799586E+04 0.42010E-01 -0.55308E-03 2543 0.411E-02 0.766E-01
RMM: 7 -0.156582714037E+04 0.10855E-01 -0.43253E-03 2631 0.335E-02 0.379E-01
RMM: 8 -0.156583341226E+04 -0.62719E-02 -0.39386E-03 2686 0.317E-02 0.500E-01
RMM: 9 -0.156582645381E+04 0.69584E-02 -0.31704E-03 2691 0.272E-02 0.375E-01
RMM: 10 -0.156582175297E+04 0.47008E-02 -0.16288E-03 2553 0.241E-02 0.195E-01
RMM: 11 -0.156582139904E+04 0.35393E-03 -0.76320E-04 2475 0.175E-02 0.151E-01
RMM: 12 -0.156582106467E+04 0.33438E-03 -0.31030E-04 2420 0.118E-02 0.744E-02
RMM: 13 -0.156582096271E+04 0.10195E-03 -0.95537E-05 2298 0.658E-03 0.499E-02
RMM: 14 -0.156582093400E+04 0.28718E-04 -0.31892E-05 1702 0.370E-03 0.263E-02
RMM: 15 -0.156582092624E+04 0.77600E-05 -0.12439E-05 1373 0.227E-03
726 T= 1463. E= -.14728821E+04 F= -.15658209E+04 E0= -.15658155E+04 EK= 0.54257E+02 SP= 0.39E+02 SK= 0.30E-01
Information: wavefunction orthogonal band 1204 0.8932
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156620294098E+04 -0.38201E+00 -0.14065E+00 2428 0.811E-01 0.581E-01
RMM: 2 -0.156630129383E+04 -0.98353E-01 -0.41901E-01 2937 0.314E-01 0.153E+00
RMM: 3 -0.156635839224E+04 -0.57098E-01 -0.58040E-02 2626 0.135E-01 0.215E+00
RMM: 4 -0.156635489030E+04 0.35019E-02 -0.35715E-02 2587 0.101E-01 0.271E+00
RMM: 5 -0.156638237467E+04 -0.27484E-01 -0.18842E-02 2534 0.775E-02 0.216E+00
RMM: 6 -0.156626303082E+04 0.11934E+00 -0.93645E-03 2504 0.557E-02 0.767E-01
RMM: 7 -0.156624800639E+04 0.15024E-01 -0.47023E-03 2504 0.425E-02 0.371E-01
RMM: 8 -0.156625841229E+04 -0.10406E-01 -0.43001E-03 2607 0.329E-02 0.708E-01
RMM: 9 -0.156624764379E+04 0.10768E-01 -0.27347E-03 2585 0.287E-02 0.332E-01
RMM: 10 -0.156624601419E+04 0.16296E-02 -0.11682E-03 2467 0.226E-02 0.179E-01
RMM: 11 -0.156624621636E+04 -0.20217E-03 -0.80755E-04 2498 0.180E-02 0.159E-01
RMM: 12 -0.156624593875E+04 0.27760E-03 -0.38307E-04 2463 0.126E-02 0.107E-01
RMM: 13 -0.156624564998E+04 0.28878E-03 -0.12204E-04 2323 0.732E-03 0.480E-02
RMM: 14 -0.156624562761E+04 0.22366E-04 -0.47213E-05 1842 0.426E-03 0.316E-02
RMM: 15 -0.156624561073E+04 0.16883E-04 -0.19513E-05 1463 0.271E-03 0.200E-02
RMM: 16 -0.156624560928E+04 0.14548E-05 -0.88910E-06 1370 0.182E-03
727 T= 1467. E= -.14728849E+04 F= -.15662456E+04 E0= -.15662456E+04 EK= 0.54415E+02 SP= 0.39E+02 SK= 0.24E-01
Information: wavefunction orthogonal band 1205 0.8948
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156698897076E+04 -0.74336E+00 -0.14272E+00 2421 0.834E-01 0.619E-01
RMM: 2 -0.156703148531E+04 -0.42515E-01 -0.40714E-01 2942 0.314E-01 0.472E-01
RMM: 3 -0.156766462536E+04 -0.63314E+00 -0.89278E-02 2607 0.157E-01 0.466E+00
RMM: 4 -0.156713723257E+04 0.52739E+00 -0.38076E-02 2474 0.113E-01 0.249E+00
RMM: 5 -0.156707635658E+04 0.60876E-01 -0.21961E-02 2507 0.886E-02 0.156E+00
RMM: 6 -0.156710231480E+04 -0.25958E-01 -0.14117E-02 2641 0.563E-02 0.152E+00
RMM: 7 -0.156703236635E+04 0.69948E-01 -0.62850E-03 2490 0.474E-02 0.344E-01
RMM: 8 -0.156703784488E+04 -0.54785E-02 -0.35476E-03 2528 0.345E-02 0.527E-01
RMM: 9 -0.156703589144E+04 0.19534E-02 -0.25458E-03 2570 0.267E-02 0.475E-01
RMM: 10 -0.156703127040E+04 0.46210E-02 -0.13599E-03 2502 0.227E-02 0.199E-01
RMM: 11 -0.156703159753E+04 -0.32713E-03 -0.10400E-03 2544 0.197E-02 0.199E-01
RMM: 12 -0.156703092379E+04 0.67374E-03 -0.53874E-04 2468 0.152E-02 0.118E-01
RMM: 13 -0.156703074454E+04 0.17924E-03 -0.18448E-04 2372 0.933E-03 0.608E-02
RMM: 14 -0.156703070907E+04 0.35479E-04 -0.64066E-05 2107 0.505E-03 0.389E-02
RMM: 15 -0.156703068823E+04 0.20832E-04 -0.27780E-05 1607 0.311E-03 0.238E-02
RMM: 16 -0.156703068409E+04 0.41410E-05 -0.11719E-05 1375 0.204E-03
728 T= 1481. E= -.14728941E+04 F= -.15670307E+04 E0= -.15670365E+04 EK= 0.54956E+02 SP= 0.39E+02 SK= 0.19E-01
Information: wavefunction orthogonal band 1209 0.8936
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156803707880E+04 -0.10064E+01 -0.14532E+00 2420 0.844E-01 0.635E-01
RMM: 2 -0.156807681102E+04 -0.39732E-01 -0.41142E-01 2947 0.316E-01 0.352E-01
RMM: 3 -0.156837478482E+04 -0.29797E+00 -0.74508E-02 2670 0.142E-01 0.247E+00
RMM: 4 -0.156819137320E+04 0.18341E+00 -0.24765E-02 2499 0.900E-02 0.281E+00
RMM: 5 -0.156808547765E+04 0.10590E+00 -0.16929E-02 2533 0.745E-02 0.603E-01
RMM: 6 -0.156810771413E+04 -0.22236E-01 -0.87896E-03 2619 0.494E-02 0.107E+00
RMM: 7 -0.156808688318E+04 0.20831E-01 -0.34472E-03 2499 0.305E-02 0.601E-01
RMM: 8 -0.156808056535E+04 0.63178E-02 -0.18029E-03 2471 0.272E-02 0.297E-01
RMM: 9 -0.156808261754E+04 -0.20522E-02 -0.13968E-03 2523 0.228E-02 0.338E-01
RMM: 10 -0.156808296660E+04 -0.34906E-03 -0.14235E-03 2641 0.196E-02 0.378E-01
RMM: 11 -0.156808009284E+04 0.28738E-02 -0.11328E-03 2624 0.195E-02 0.162E-01
RMM: 12 -0.156807978842E+04 0.30442E-03 -0.48535E-04 2480 0.139E-02 0.919E-02
RMM: 13 -0.156807953494E+04 0.25348E-03 -0.15678E-04 2389 0.796E-03 0.559E-02
RMM: 14 -0.156807944830E+04 0.86639E-04 -0.49456E-05 1898 0.440E-03 0.347E-02
RMM: 15 -0.156807943603E+04 0.12268E-04 -0.19103E-05 1447 0.274E-03 0.245E-02
RMM: 16 -0.156807943119E+04 0.48406E-05 -0.84047E-06 1369 0.182E-03
729 T= 1503. E= -.14729198E+04 F= -.15680794E+04 E0= -.15680899E+04 EK= 0.55758E+02 SP= 0.39E+02 SK= 0.18E-01
Information: wavefunction orthogonal band 1210 0.8994
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156909799848E+04 -0.10186E+01 -0.14616E+00 2420 0.861E-01 0.672E-01
RMM: 2 -0.156916188369E+04 -0.63885E-01 -0.39760E-01 2924 0.317E-01 0.107E+00
RMM: 3 -0.156952188616E+04 -0.36000E+00 -0.74148E-02 2588 0.149E-01 0.428E+00
RMM: 4 -0.156939984976E+04 0.12204E+00 -0.39808E-02 2478 0.118E-01 0.333E+00
RMM: 5 -0.156919025134E+04 0.20960E+00 -0.17759E-02 2494 0.812E-02 0.167E+00
RMM: 6 -0.156915237277E+04 0.37879E-01 -0.11316E-02 2520 0.624E-02 0.759E-01
RMM: 7 -0.156914062173E+04 0.11751E-01 -0.42115E-03 2469 0.410E-02 0.372E-01
RMM: 8 -0.156915319228E+04 -0.12571E-01 -0.38381E-03 2591 0.309E-02 0.530E-01
RMM: 9 -0.156914137317E+04 0.11819E-01 -0.24736E-03 2590 0.252E-02 0.265E-01
RMM: 10 -0.156914002759E+04 0.13456E-02 -0.12115E-03 2503 0.211E-02 0.229E-01
RMM: 11 -0.156914022548E+04 -0.19789E-03 -0.95237E-04 2565 0.184E-02 0.184E-01
RMM: 12 -0.156913941123E+04 0.81425E-03 -0.48355E-04 2474 0.143E-02 0.927E-02
RMM: 13 -0.156913926172E+04 0.14951E-03 -0.14980E-04 2382 0.843E-03 0.424E-02
RMM: 14 -0.156913925312E+04 0.85992E-05 -0.57930E-05 1999 0.437E-03
730 T= 1525. E= -.14729389E+04 F= -.15691393E+04 E0= -.15691543E+04 EK= 0.56571E+02 SP= 0.40E+02 SK= 0.20E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156995591812E+04 -0.81666E+00 -0.15625E+00 2420 0.912E-01 0.752E-01
RMM: 2 -0.157001049173E+04 -0.54574E-01 -0.39922E-01 2916 0.326E-01 0.113E+00
RMM: 3 -0.157071082670E+04 -0.70033E+00 -0.90510E-02 2557 0.166E-01 0.645E+00
RMM: 4 -0.157013629774E+04 0.57453E+00 -0.50632E-02 2468 0.134E-01 0.194E+00
RMM: 5 -0.157016839614E+04 -0.32098E-01 -0.26313E-02 2574 0.925E-02 0.279E+00
RMM: 6 -0.157000966594E+04 0.15873E+00 -0.13530E-02 2498 0.660E-02 0.811E-01
RMM: 7 -0.157000267296E+04 0.69930E-02 -0.66209E-03 2485 0.509E-02 0.456E-01
RMM: 8 -0.156999913831E+04 0.35346E-02 -0.30033E-03 2534 0.317E-02 0.322E-01
RMM: 9 -0.157000040077E+04 -0.12625E-02 -0.16862E-03 2481 0.247E-02 0.301E-01
RMM: 10 -0.157000111095E+04 -0.71018E-03 -0.13506E-03 2565 0.189E-02 0.318E-01
RMM: 11 -0.156999864205E+04 0.24689E-02 -0.12127E-03 2638 0.196E-02 0.214E-01
RMM: 12 -0.156999772717E+04 0.91488E-03 -0.55925E-04 2491 0.150E-02 0.111E-01
RMM: 13 -0.156999750766E+04 0.21951E-03 -0.18320E-04 2376 0.882E-03 0.582E-02
RMM: 14 -0.156999747534E+04 0.32317E-04 -0.73731E-05 2176 0.481E-03 0.428E-02
RMM: 15 -0.156999743768E+04 0.37667E-04 -0.29735E-05 1660 0.332E-03 0.321E-02
RMM: 16 -0.156999743313E+04 0.45486E-05 -0.14993E-05 1391 0.253E-03
731 T= 1541. E= -.14729539E+04 F= -.15699974E+04 E0= -.15700166E+04 EK= 0.57161E+02 SP= 0.40E+02 SK= 0.26E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157055972472E+04 -0.56229E+00 -0.17188E+00 2420 0.957E-01 0.765E-01
RMM: 2 -0.157073762158E+04 -0.17790E+00 -0.45177E-01 2909 0.343E-01 0.222E+00
RMM: 3 -0.157078706126E+04 -0.49440E-01 -0.76206E-02 2577 0.156E-01 0.301E+00
RMM: 4 -0.157140902984E+04 -0.62197E+00 -0.82249E-02 2574 0.141E-01 0.528E+00
RMM: 5 -0.157077059060E+04 0.63844E+00 -0.50865E-02 2555 0.124E-01 0.307E+00
RMM: 6 -0.157061796027E+04 0.15263E+00 -0.25210E-02 2518 0.964E-02 0.898E-01
RMM: 7 -0.157060738241E+04 0.10578E-01 -0.10314E-02 2548 0.569E-02 0.370E-01
RMM: 8 -0.157061673013E+04 -0.93477E-02 -0.47486E-03 2523 0.377E-02 0.568E-01
RMM: 9 -0.157061145935E+04 0.52708E-02 -0.33297E-03 2548 0.299E-02 0.398E-01
RMM: 10 -0.157060714766E+04 0.43117E-02 -0.18968E-03 2522 0.250E-02 0.269E-01
RMM: 11 -0.157060639764E+04 0.75002E-03 -0.12136E-03 2497 0.213E-02 0.240E-01
RMM: 12 -0.157060545390E+04 0.94374E-03 -0.66084E-04 2469 0.170E-02 0.114E-01
RMM: 13 -0.157060532412E+04 0.12978E-03 -0.24356E-04 2418 0.108E-02 0.648E-02
RMM: 14 -0.157060529617E+04 0.27949E-04 -0.10526E-04 2317 0.654E-03 0.542E-02
RMM: 15 -0.157060526572E+04 0.30457E-04 -0.55137E-05 1977 0.431E-03 0.316E-02
RMM: 16 -0.157060524004E+04 0.25674E-04 -0.24567E-05 1580 0.285E-03 0.196E-02
RMM: 17 -0.157060523703E+04 0.30168E-05 -0.10233E-05 1368 0.196E-03
732 T= 1550. E= -.14729421E+04 F= -.15706052E+04 E0= -.15706251E+04 EK= 0.57486E+02 SP= 0.40E+02 SK= 0.35E-01
Information: wavefunction orthogonal band 1209 0.8721
Information: wavefunction orthogonal band 1210 0.8597
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157103568273E+04 -0.43044E+00 -0.17300E+00 2420 0.971E-01 0.797E-01
RMM: 2 -0.157109661590E+04 -0.60933E-01 -0.42500E-01 2896 0.339E-01 0.108E+00
RMM: 3 -0.157199659958E+04 -0.89998E+00 -0.10655E-01 2574 0.176E-01 0.708E+00
RMM: 4 -0.157114244153E+04 0.85416E+00 -0.50695E-02 2467 0.141E-01 0.213E+00
RMM: 5 -0.157125157512E+04 -0.10913E+00 -0.28459E-02 2524 0.100E-01 0.275E+00
RMM: 6 -0.157110951260E+04 0.14206E+00 -0.15419E-02 2531 0.688E-02 0.831E-01
RMM: 7 -0.157108801104E+04 0.21502E-01 -0.61973E-03 2479 0.479E-02 0.527E-01
RMM: 8 -0.157108187828E+04 0.61328E-02 -0.26173E-03 2476 0.315E-02 0.298E-01
RMM: 9 -0.157108380673E+04 -0.19285E-02 -0.18431E-03 2540 0.244E-02 0.352E-01
RMM: 10 -0.157108581569E+04 -0.20090E-02 -0.18172E-03 2645 0.208E-02 0.378E-01
RMM: 11 -0.157108138744E+04 0.44283E-02 -0.12614E-03 2608 0.206E-02 0.202E-01
RMM: 12 -0.157108093525E+04 0.45219E-03 -0.57622E-04 2461 0.161E-02 0.119E-01
RMM: 13 -0.157108079230E+04 0.14294E-03 -0.20530E-04 2395 0.981E-03 0.616E-02
RMM: 14 -0.157108076854E+04 0.23760E-04 -0.81803E-05 2233 0.528E-03 0.493E-02
RMM: 15 -0.157108075079E+04 0.17754E-04 -0.32519E-05 1680 0.360E-03 0.319E-02
RMM: 16 -0.157108074754E+04 0.32490E-05 -0.18645E-05 1444 0.277E-03
733 T= 1553. E= -.14729305E+04 F= -.15710807E+04 E0= -.15710964E+04 EK= 0.57631E+02 SP= 0.40E+02 SK= 0.46E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157142215776E+04 -0.34141E+00 -0.17984E+00 2420 0.998E-01 0.811E-01
RMM: 2 -0.157148595855E+04 -0.63801E-01 -0.42594E-01 2895 0.343E-01 0.862E-01
RMM: 3 -0.157264134706E+04 -0.11554E+01 -0.12056E-01 2553 0.185E-01 0.796E+00
RMM: 4 -0.157180777277E+04 0.83357E+00 -0.83662E-02 2512 0.167E-01 0.337E+00
RMM: 5 -0.157181780039E+04 -0.10028E-01 -0.47491E-02 2523 0.125E-01 0.338E+00
RMM: 6 -0.157148760295E+04 0.33020E+00 -0.24099E-02 2516 0.860E-02 0.915E-01
RMM: 7 -0.157147168926E+04 0.15914E-01 -0.10869E-02 2546 0.599E-02 0.468E-01
RMM: 8 -0.157148297899E+04 -0.11290E-01 -0.52939E-03 2544 0.392E-02 0.722E-01
RMM: 9 -0.157147081767E+04 0.12161E-01 -0.26455E-03 2496 0.284E-02 0.437E-01
RMM: 10 -0.157146799245E+04 0.28252E-02 -0.14872E-03 2486 0.244E-02 0.242E-01
RMM: 11 -0.157146857717E+04 -0.58472E-03 -0.12236E-03 2549 0.212E-02 0.238E-01
RMM: 12 -0.157146805250E+04 0.52467E-03 -0.84840E-04 2548 0.180E-02 0.187E-01
RMM: 13 -0.157146766458E+04 0.38793E-03 -0.34784E-04 2439 0.125E-02 0.111E-01
RMM: 14 -0.157146755812E+04 0.10646E-03 -0.14284E-04 2337 0.781E-03 0.640E-02
RMM: 15 -0.157146751861E+04 0.39506E-04 -0.71248E-05 2173 0.527E-03 0.435E-02
RMM: 16 -0.157146750958E+04 0.90319E-05 -0.38779E-05 1751 0.388E-03
734 T= 1553. E= -.14729292E+04 F= -.15714675E+04 E0= -.15714755E+04 EK= 0.57626E+02 SP= 0.41E+02 SK= 0.59E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157167741392E+04 -0.20990E+00 -0.19038E+00 2420 0.103E+00 0.928E-01
RMM: 2 -0.157174480573E+04 -0.67392E-01 -0.43518E-01 2894 0.351E-01 0.719E-01
RMM: 3 -0.157346758539E+04 -0.17228E+01 -0.17856E-01 2622 0.205E-01 0.757E+00
RMM: 4 -0.157206400393E+04 0.14036E+01 -0.10592E-01 2513 0.182E-01 0.424E+00
RMM: 5 -0.157222294113E+04 -0.15894E+00 -0.65482E-02 2534 0.146E-01 0.478E+00
RMM: 6 -0.157174595624E+04 0.47698E+00 -0.26943E-02 2489 0.966E-02 0.118E+00
RMM: 7 -0.157172768993E+04 0.18266E-01 -0.14463E-02 2547 0.708E-02 0.461E-01
RMM: 8 -0.157174072621E+04 -0.13036E-01 -0.60957E-03 2528 0.427E-02 0.750E-01
RMM: 9 -0.157173048340E+04 0.10243E-01 -0.40618E-03 2543 0.330E-02 0.420E-01
RMM: 10 -0.157172555055E+04 0.49328E-02 -0.16731E-03 2462 0.250E-02 0.272E-01
RMM: 11 -0.157172565294E+04 -0.10239E-03 -0.14177E-03 2544 0.221E-02 0.243E-01
RMM: 12 -0.157172510346E+04 0.54948E-03 -0.97315E-04 2531 0.192E-02 0.171E-01
RMM: 13 -0.157172453526E+04 0.56820E-03 -0.40935E-04 2430 0.137E-02 0.980E-02
RMM: 14 -0.157172447160E+04 0.63660E-04 -0.15543E-04 2354 0.824E-03 0.675E-02
RMM: 15 -0.157172443712E+04 0.34474E-04 -0.78736E-05 2260 0.552E-03 0.501E-02
RMM: 16 -0.157172442615E+04 0.10977E-04 -0.50457E-05 1905 0.408E-03 0.360E-02
RMM: 17 -0.157172441420E+04 0.11951E-04 -0.27750E-05 1616 0.320E-03 0.233E-02
RMM: 18 -0.157172441141E+04 0.27864E-05 -0.12254E-05 1369 0.225E-03
735 T= 1548. E= -.14729357E+04 F= -.15717244E+04 E0= -.15717237E+04 EK= 0.57434E+02 SP= 0.41E+02 SK= 0.74E-01
Information: wavefunction orthogonal band 1210 0.8721
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157174250626E+04 -0.18092E-01 -0.19602E+00 2420 0.106E+00 0.936E-01
RMM: 2 -0.157194355430E+04 -0.20105E+00 -0.43834E-01 2867 0.358E-01 0.264E+00
RMM: 3 -0.157209698475E+04 -0.15343E+00 -0.98099E-02 2558 0.175E-01 0.390E+00
RMM: 4 -0.157268705169E+04 -0.59007E+00 -0.95369E-02 2546 0.163E-01 0.563E+00
RMM: 5 -0.157189370966E+04 0.79334E+00 -0.44381E-02 2499 0.123E-01 0.290E+00
RMM: 6 -0.157180777457E+04 0.85935E-01 -0.25833E-02 2523 0.965E-02 0.910E-01
RMM: 7 -0.157179223382E+04 0.15541E-01 -0.81076E-03 2471 0.550E-02 0.479E-01
RMM: 8 -0.157179072539E+04 0.15084E-02 -0.41368E-03 2530 0.365E-02 0.409E-01
RMM: 9 -0.157179624650E+04 -0.55211E-02 -0.26834E-03 2526 0.292E-02 0.441E-01
RMM: 10 -0.157179508343E+04 0.11631E-02 -0.28518E-03 2682 0.242E-02 0.351E-01
RMM: 11 -0.157179114603E+04 0.39374E-02 -0.20858E-03 2671 0.237E-02 0.269E-01
RMM: 12 -0.157178931316E+04 0.18329E-02 -0.89725E-04 2494 0.191E-02 0.163E-01
RMM: 13 -0.157178908235E+04 0.23081E-03 -0.37423E-04 2426 0.130E-02 0.108E-01
RMM: 14 -0.157178899103E+04 0.91316E-04 -0.14997E-04 2330 0.827E-03 0.701E-02
RMM: 15 -0.157178896888E+04 0.22160E-04 -0.61319E-05 2131 0.527E-03 0.519E-02
RMM: 16 -0.157178894933E+04 0.19549E-04 -0.30684E-05 1658 0.359E-03 0.343E-02
RMM: 17 -0.157178894086E+04 0.84706E-05 -0.16676E-05 1395 0.266E-03
736 T= 1536. E= -.14729510E+04 F= -.15717889E+04 E0= -.15717813E+04 EK= 0.56997E+02 SP= 0.42E+02 SK= 0.87E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157150786632E+04 0.28108E+00 -0.20165E+00 2420 0.108E+00 0.959E-01
RMM: 2 -0.157189183423E+04 -0.38397E+00 -0.44422E-01 2859 0.364E-01 0.374E+00
RMM: 3 -0.157175808015E+04 0.13375E+00 -0.10260E-01 2529 0.182E-01 0.316E+00
RMM: 4 -0.157280133340E+04 -0.10433E+01 -0.10666E-01 2555 0.170E-01 0.767E+00
RMM: 5 -0.157161270316E+04 0.11886E+01 -0.50031E-02 2498 0.134E-01 0.197E+00
RMM: 6 -0.157156510136E+04 0.47602E-01 -0.20977E-02 2500 0.925E-02 0.775E-01
RMM: 7 -0.157156342991E+04 0.16715E-02 -0.83949E-03 2553 0.510E-02 0.600E-01
RMM: 8 -0.157155842590E+04 0.50040E-02 -0.50070E-03 2538 0.385E-02 0.463E-01
RMM: 9 -0.157156559166E+04 -0.71658E-02 -0.36573E-03 2583 0.299E-02 0.501E-01
RMM: 10 -0.157155495531E+04 0.10636E-01 -0.25265E-03 2590 0.268E-02 0.320E-01
RMM: 11 -0.157155429288E+04 0.66243E-03 -0.12827E-03 2491 0.230E-02 0.285E-01
RMM: 12 -0.157155357669E+04 0.71619E-03 -0.67488E-04 2464 0.177E-02 0.143E-01
RMM: 13 -0.157155341181E+04 0.16487E-03 -0.31503E-04 2422 0.121E-02 0.927E-02
RMM: 14 -0.157155334657E+04 0.65249E-04 -0.13138E-04 2332 0.762E-03 0.703E-02
RMM: 15 -0.157155330476E+04 0.41807E-04 -0.64049E-05 2127 0.526E-03 0.435E-02
RMM: 16 -0.157155329433E+04 0.10427E-04 -0.42370E-05 1816 0.397E-03 0.324E-02
RMM: 17 -0.157155328658E+04 0.77540E-05 -0.25406E-05 1552 0.297E-03
737 T= 1516. E= -.14729544E+04 F= -.15715533E+04 E0= -.15715440E+04 EK= 0.56243E+02 SP= 0.42E+02 SK= 0.96E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157097064062E+04 0.58265E+00 -0.20506E+00 2420 0.109E+00 0.113E+00
RMM: 2 -0.157107100866E+04 -0.10037E+00 -0.43110E-01 2878 0.366E-01 0.153E+00
RMM: 3 -0.157244599594E+04 -0.13750E+01 -0.15671E-01 2533 0.213E-01 0.810E+00
RMM: 4 -0.157161396844E+04 0.83203E+00 -0.10124E-01 2508 0.188E-01 0.490E+00
RMM: 5 -0.157123647377E+04 0.37749E+00 -0.43829E-02 2485 0.127E-01 0.324E+00
RMM: 6 -0.157103156074E+04 0.20491E+00 -0.25144E-02 2505 0.956E-02 0.923E-01
RMM: 7 -0.157102299494E+04 0.85658E-02 -0.10962E-02 2500 0.634E-02 0.569E-01
RMM: 8 -0.157103442495E+04 -0.11430E-01 -0.69487E-03 2611 0.417E-02 0.540E-01
RMM: 9 -0.157102121006E+04 0.13215E-01 -0.33601E-03 2518 0.289E-02 0.423E-01
RMM: 10 -0.157101830293E+04 0.29071E-02 -0.21782E-03 2549 0.273E-02 0.320E-01
RMM: 11 -0.157101809048E+04 0.21245E-03 -0.14095E-03 2529 0.235E-02 0.232E-01
RMM: 12 -0.157101765998E+04 0.43051E-03 -0.76709E-04 2484 0.184E-02 0.164E-01
RMM: 13 -0.157101743519E+04 0.22479E-03 -0.40376E-04 2438 0.134E-02 0.117E-01
RMM: 14 -0.157101730763E+04 0.12756E-03 -0.16900E-04 2346 0.888E-03 0.742E-02
RMM: 15 -0.157101727330E+04 0.34323E-04 -0.71186E-05 2241 0.569E-03 0.497E-02
RMM: 16 -0.157101725760E+04 0.15705E-04 -0.35265E-05 1696 0.386E-03 0.357E-02
RMM: 17 -0.157101724872E+04 0.88824E-05 -0.17804E-05 1405 0.275E-03
738 T= 1488. E= -.14729523E+04 F= -.15710172E+04 E0= -.15710106E+04 EK= 0.55188E+02 SP= 0.43E+02 SK= 0.97E-01
Information: wavefunction orthogonal band 1210 0.8788
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157032346042E+04 0.69380E+00 -0.20768E+00 2420 0.108E+00 0.103E+00
RMM: 2 -0.157042548699E+04 -0.10203E+00 -0.41993E-01 2873 0.373E-01 0.174E+00
RMM: 3 -0.157135761125E+04 -0.93212E+00 -0.13671E-01 2549 0.201E-01 0.673E+00
RMM: 4 -0.157099135476E+04 0.36626E+00 -0.85554E-02 2497 0.168E-01 0.597E+00
RMM: 5 -0.157045082146E+04 0.54053E+00 -0.38233E-02 2505 0.121E-01 0.175E+00
RMM: 6 -0.157039027834E+04 0.60543E-01 -0.17897E-02 2531 0.821E-02 0.921E-01
RMM: 7 -0.157037741173E+04 0.12867E-01 -0.81318E-03 2480 0.533E-02 0.720E-01
RMM: 8 -0.157037393862E+04 0.34731E-02 -0.42298E-03 2481 0.388E-02 0.460E-01
RMM: 9 -0.157038032700E+04 -0.63884E-02 -0.35447E-03 2586 0.302E-02 0.455E-01
RMM: 10 -0.157037296535E+04 0.73616E-02 -0.30803E-03 2641 0.273E-02 0.318E-01
RMM: 11 -0.157037028161E+04 0.26837E-02 -0.17242E-03 2542 0.253E-02 0.277E-01
RMM: 12 -0.157036970263E+04 0.57898E-03 -0.90178E-04 2472 0.204E-02 0.158E-01
RMM: 13 -0.157036940973E+04 0.29291E-03 -0.36840E-04 2416 0.129E-02 0.113E-01
RMM: 14 -0.157036924920E+04 0.16052E-03 -0.14410E-04 2327 0.797E-03 0.650E-02
RMM: 15 -0.157036919969E+04 0.49511E-04 -0.69076E-05 2199 0.534E-03 0.402E-02
RMM: 16 -0.157036920131E+04 -0.16187E-05 -0.46550E-05 1858 0.394E-03
739 T= 1457. E= -.14729275E+04 F= -.15703692E+04 E0= -.15703655E+04 EK= 0.54065E+02 SP= 0.43E+02 SK= 0.87E-01
Information: wavefunction orthogonal band 1206 0.8985
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156998129056E+04 0.38791E+00 -0.21202E+00 2420 0.109E+00 0.746E-01
RMM: 2 -0.157010565631E+04 -0.12437E+00 -0.41618E-01 2864 0.375E-01 0.205E+00
RMM: 3 -0.157022757804E+04 -0.12192E+00 -0.83717E-02 2602 0.165E-01 0.337E+00
RMM: 4 -0.157041355869E+04 -0.18598E+00 -0.49346E-02 2504 0.128E-01 0.434E+00
RMM: 5 -0.157007301752E+04 0.34054E+00 -0.22575E-02 2473 0.927E-02 0.123E+00
RMM: 6 -0.157004196009E+04 0.31057E-01 -0.11631E-02 2557 0.621E-02 0.638E-01
RMM: 7 -0.157003084597E+04 0.11114E-01 -0.50446E-03 2474 0.414E-02 0.516E-01
RMM: 8 -0.157003957749E+04 -0.87315E-02 -0.50030E-03 2611 0.365E-02 0.706E-01
RMM: 9 -0.157002825745E+04 0.11320E-01 -0.29481E-03 2551 0.299E-02 0.410E-01
RMM: 10 -0.157002730271E+04 0.95475E-03 -0.25220E-03 2593 0.304E-02 0.337E-01
RMM: 11 -0.157002655128E+04 0.75143E-03 -0.15803E-03 2523 0.255E-02 0.212E-01
RMM: 12 -0.157002608172E+04 0.46956E-03 -0.65554E-04 2443 0.171E-02 0.152E-01
RMM: 13 -0.157002587131E+04 0.21040E-03 -0.23376E-04 2367 0.106E-02 0.875E-02
RMM: 14 -0.157002581803E+04 0.53282E-04 -0.96136E-05 2345 0.613E-03 0.607E-02
RMM: 15 -0.157002578174E+04 0.36291E-04 -0.39601E-05 1787 0.405E-03 0.431E-02
RMM: 16 -0.157002576700E+04 0.14746E-04 -0.24498E-05 1574 0.301E-03 0.287E-02
RMM: 17 -0.157002575573E+04 0.11264E-04 -0.13194E-05 1369 0.236E-03 0.171E-02
RMM: 18 -0.157002575338E+04 0.23535E-05 -0.63227E-06 1368 0.162E-03
740 T= 1436. E= -.14729089E+04 F= -.15700258E+04 E0= -.15700226E+04 EK= 0.53286E+02 SP= 0.44E+02 SK= 0.71E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157011203563E+04 -0.86280E-01 -0.17914E+00 2420 0.982E-01 0.616E-01
RMM: 2 -0.157019691703E+04 -0.84881E-01 -0.41589E-01 2895 0.351E-01 0.160E+00
RMM: 3 -0.157030878259E+04 -0.11187E+00 -0.70346E-02 2650 0.149E-01 0.311E+00
RMM: 4 -0.157037722835E+04 -0.68446E-01 -0.39530E-02 2518 0.115E-01 0.330E+00
RMM: 5 -0.157022213483E+04 0.15509E+00 -0.20872E-02 2494 0.844E-02 0.141E+00
RMM: 6 -0.157017856625E+04 0.43569E-01 -0.11308E-02 2568 0.597E-02 0.704E-01
RMM: 7 -0.157015757021E+04 0.20996E-01 -0.39664E-03 2446 0.382E-02 0.364E-01
RMM: 8 -0.157015771304E+04 -0.14284E-03 -0.24730E-03 2519 0.299E-02 0.348E-01
RMM: 9 -0.157015882360E+04 -0.11106E-02 -0.18887E-03 2543 0.265E-02 0.330E-01
RMM: 10 -0.157016384096E+04 -0.50174E-02 -0.24678E-03 2721 0.249E-02 0.490E-01
RMM: 11 -0.157015685514E+04 0.69858E-02 -0.15730E-03 2618 0.226E-02 0.214E-01
RMM: 12 -0.157015632308E+04 0.53205E-03 -0.57966E-04 2456 0.161E-02 0.122E-01
RMM: 13 -0.157015616687E+04 0.15621E-03 -0.19096E-04 2342 0.920E-03 0.708E-02
RMM: 14 -0.157015612411E+04 0.42761E-04 -0.69526E-05 2172 0.532E-03 0.347E-02
RMM: 15 -0.157015611685E+04 0.72619E-05 -0.28797E-05 1627 0.327E-03
741 T= 1428. E= -.14729407E+04 F= -.15701561E+04 E0= -.15701498E+04 EK= 0.52991E+02 SP= 0.44E+02 SK= 0.52E-01
Information: wavefunction orthogonal band 1207 0.8798
Information: wavefunction orthogonal band 1209 0.8899
Information: wavefunction orthogonal band 1210 0.8954
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157025555177E+04 -0.99428E-01 -0.14979E+00 2420 0.911E-01 0.629E-01
RMM: 2 -0.157046930377E+04 -0.21375E+00 -0.34914E-01 2840 0.328E-01 0.269E+00
RMM: 3 -0.157032900128E+04 0.14030E+00 -0.65808E-02 2623 0.145E-01 0.134E+00
RMM: 4 -0.157073580856E+04 -0.40681E+00 -0.46320E-02 2528 0.118E-01 0.561E+00
RMM: 5 -0.157033965335E+04 0.39616E+00 -0.25559E-02 2504 0.945E-02 0.124E+00
RMM: 6 -0.157030675320E+04 0.32900E-01 -0.10811E-02 2493 0.672E-02 0.627E-01
RMM: 7 -0.157029355366E+04 0.13200E-01 -0.45748E-03 2489 0.403E-02 0.424E-01
RMM: 8 -0.157029505989E+04 -0.15062E-02 -0.29152E-03 2550 0.310E-02 0.363E-01
RMM: 9 -0.157029742187E+04 -0.23620E-02 -0.23952E-03 2599 0.251E-02 0.443E-01
RMM: 10 -0.157029230375E+04 0.51181E-02 -0.16347E-03 2565 0.229E-02 0.263E-01
RMM: 11 -0.157029147544E+04 0.82831E-03 -0.83423E-04 2486 0.188E-02 0.161E-01
RMM: 12 -0.157029125614E+04 0.21930E-03 -0.35721E-04 2421 0.129E-02 0.957E-02
RMM: 13 -0.157029114282E+04 0.11332E-03 -0.12595E-04 2317 0.765E-03 0.473E-02
RMM: 14 -0.157029112508E+04 0.17739E-04 -0.51568E-05 1909 0.434E-03 0.331E-02
RMM: 15 -0.157029111813E+04 0.69502E-05 -0.21155E-05 1517 0.282E-03
742 T= 1422. E= -.14729733E+04 F= -.15702911E+04 E0= -.15702802E+04 EK= 0.52764E+02 SP= 0.45E+02 SK= 0.35E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156996284820E+04 0.32828E+00 -0.17003E+00 2420 0.976E-01 0.732E-01
RMM: 2 -0.157003651467E+04 -0.73666E-01 -0.33948E-01 2835 0.344E-01 0.160E+00
RMM: 3 -0.157026825163E+04 -0.23174E+00 -0.76016E-02 2610 0.155E-01 0.347E+00
RMM: 4 -0.157059621023E+04 -0.32796E+00 -0.72680E-02 2591 0.130E-01 0.501E+00
RMM: 5 -0.157019443493E+04 0.40178E+00 -0.39294E-02 2539 0.112E-01 0.260E+00
RMM: 6 -0.157000944631E+04 0.18499E+00 -0.20217E-02 2529 0.839E-02 0.794E-01
RMM: 7 -0.157000168887E+04 0.77574E-02 -0.90982E-03 2531 0.552E-02 0.476E-01
RMM: 8 -0.157000866463E+04 -0.69758E-02 -0.54834E-03 2568 0.395E-02 0.602E-01
RMM: 9 -0.157000531590E+04 0.33487E-02 -0.32874E-03 2518 0.314E-02 0.475E-01
RMM: 10 -0.156999971743E+04 0.55985E-02 -0.21112E-03 2508 0.280E-02 0.298E-01
RMM: 11 -0.156999930449E+04 0.41294E-03 -0.14185E-03 2503 0.244E-02 0.250E-01
RMM: 12 -0.156999858066E+04 0.72383E-03 -0.66405E-04 2444 0.179E-02 0.131E-01
RMM: 13 -0.156999849908E+04 0.81574E-04 -0.24976E-04 2343 0.107E-02 0.959E-02
RMM: 14 -0.156999840789E+04 0.91192E-04 -0.10042E-04 2306 0.666E-03 0.501E-02
RMM: 15 -0.156999837953E+04 0.28357E-04 -0.41334E-05 1773 0.402E-03 0.276E-02
RMM: 16 -0.156999837345E+04 0.60821E-05 -0.23018E-05 1540 0.272E-03
743 T= 1408. E= -.14729541E+04 F= -.15699984E+04 E0= -.15699853E+04 EK= 0.52231E+02 SP= 0.45E+02 SK= 0.20E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156943788763E+04 0.56049E+00 -0.17093E+00 2421 0.960E-01 0.722E-01
RMM: 2 -0.156947833031E+04 -0.40443E-01 -0.35314E-01 2848 0.349E-01 0.684E-01
RMM: 3 -0.157015783135E+04 -0.67950E+00 -0.10107E-01 2573 0.173E-01 0.520E+00
RMM: 4 -0.156965370353E+04 0.50413E+00 -0.60282E-02 2472 0.139E-01 0.285E+00
RMM: 5 -0.156953499372E+04 0.11871E+00 -0.25838E-02 2488 0.100E-01 0.196E+00
RMM: 6 -0.156954160153E+04 -0.66078E-02 -0.14967E-02 2609 0.610E-02 0.170E+00
RMM: 7 -0.156948196626E+04 0.59635E-01 -0.66876E-03 2480 0.511E-02 0.546E-01
RMM: 8 -0.156948730110E+04 -0.53348E-02 -0.52678E-03 2562 0.388E-02 0.745E-01
RMM: 9 -0.156947646476E+04 0.10836E-01 -0.28247E-03 2510 0.319E-02 0.298E-01
RMM: 10 -0.156947705895E+04 -0.59420E-03 -0.18682E-03 2518 0.269E-02 0.285E-01
RMM: 11 -0.156947646160E+04 0.59735E-03 -0.13743E-03 2531 0.229E-02 0.236E-01
RMM: 12 -0.156947560414E+04 0.85746E-03 -0.65634E-04 2458 0.172E-02 0.107E-01
RMM: 13 -0.156947551213E+04 0.92012E-04 -0.23308E-04 2372 0.989E-03 0.927E-02
RMM: 14 -0.156947536637E+04 0.14575E-03 -0.79328E-05 2255 0.588E-03 0.468E-02
RMM: 15 -0.156947534473E+04 0.21645E-04 -0.33099E-05 1662 0.348E-03 0.274E-02
RMM: 16 -0.156947534217E+04 0.25579E-05 -0.12483E-05 1369 0.222E-03
744 T= 1390. E= -.14729104E+04 F= -.15694753E+04 E0= -.15694643E+04 EK= 0.51573E+02 SP= 0.45E+02 SK= 0.72E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156920404629E+04 0.27130E+00 -0.16271E+00 2421 0.922E-01 0.611E-01
RMM: 2 -0.156926502413E+04 -0.60978E-01 -0.38188E-01 2882 0.342E-01 0.114E+00
RMM: 3 -0.156947076215E+04 -0.20574E+00 -0.68084E-02 2699 0.143E-01 0.359E+00
RMM: 4 -0.156932343385E+04 0.14733E+00 -0.31113E-02 2494 0.106E-01 0.139E+00
RMM: 5 -0.156933656709E+04 -0.13133E-01 -0.16736E-02 2572 0.712E-02 0.200E+00
RMM: 6 -0.156925867492E+04 0.77892E-01 -0.88699E-03 2495 0.517E-02 0.939E-01
RMM: 7 -0.156924559083E+04 0.13084E-01 -0.43951E-03 2486 0.425E-02 0.376E-01
RMM: 8 -0.156924784478E+04 -0.22540E-02 -0.29411E-03 2521 0.319E-02 0.386E-01
RMM: 9 -0.156925295427E+04 -0.51095E-02 -0.27417E-03 2623 0.283E-02 0.477E-01
RMM: 10 -0.156924783504E+04 0.51192E-02 -0.24049E-03 2669 0.249E-02 0.275E-01
RMM: 11 -0.156924517213E+04 0.26629E-02 -0.13858E-03 2565 0.219E-02 0.237E-01
RMM: 12 -0.156924441078E+04 0.76135E-03 -0.53708E-04 2438 0.158E-02 0.904E-02
RMM: 13 -0.156924432603E+04 0.84752E-04 -0.15489E-04 2325 0.845E-03 0.610E-02
RMM: 14 -0.156924429431E+04 0.31724E-04 -0.52301E-05 1973 0.475E-03 0.334E-02
RMM: 15 -0.156924428448E+04 0.98276E-05 -0.20027E-05 1482 0.284E-03
745 T= 1382. E= -.14728831E+04 F= -.15692443E+04 E0= -.15692367E+04 EK= 0.51286E+02 SP= 0.45E+02 SK= 0.49E-03
Information: wavefunction orthogonal band 1209 0.8610
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156958370142E+04 -0.33941E+00 -0.14483E+00 2421 0.866E-01 0.562E-01
RMM: 2 -0.156962008805E+04 -0.36387E-01 -0.37331E-01 2917 0.321E-01 0.394E-01
RMM: 3 -0.157006482981E+04 -0.44474E+00 -0.76680E-02 2687 0.146E-01 0.389E+00
RMM: 4 -0.156967927299E+04 0.38556E+00 -0.30292E-02 2477 0.101E-01 0.201E+00
RMM: 5 -0.156970915926E+04 -0.29886E-01 -0.17411E-02 2544 0.755E-02 0.217E+00
RMM: 6 -0.156965210098E+04 0.57058E-01 -0.12220E-02 2595 0.564E-02 0.936E-01
RMM: 7 -0.156962445931E+04 0.27642E-01 -0.46521E-03 2473 0.430E-02 0.399E-01
RMM: 8 -0.156962942362E+04 -0.49643E-02 -0.31930E-03 2539 0.320E-02 0.485E-01
RMM: 9 -0.156962904696E+04 0.37667E-03 -0.25825E-03 2609 0.263E-02 0.439E-01
RMM: 10 -0.156962324259E+04 0.58044E-02 -0.14618E-03 2542 0.227E-02 0.191E-01
RMM: 11 -0.156962336262E+04 -0.12003E-03 -0.95116E-04 2532 0.191E-02 0.187E-01
RMM: 12 -0.156962298854E+04 0.37408E-03 -0.47505E-04 2464 0.146E-02 0.117E-01
RMM: 13 -0.156962281369E+04 0.17485E-03 -0.18138E-04 2359 0.923E-03 0.557E-02
RMM: 14 -0.156962278260E+04 0.31087E-04 -0.53592E-05 2005 0.474E-03 0.326E-02
RMM: 15 -0.156962276640E+04 0.16197E-04 -0.25075E-05 1567 0.300E-03 0.230E-02
RMM: 16 -0.156962276206E+04 0.43436E-05 -0.10793E-05 1367 0.205E-03
746 T= 1393. E= -.14728943E+04 F= -.15696228E+04 E0= -.15696183E+04 EK= 0.51669E+02 SP= 0.45E+02 SK= 0.16E-02
Information: wavefunction orthogonal band 1210 0.8819
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157043100138E+04 -0.80823E+00 -0.13988E+00 2420 0.851E-01 0.578E-01
RMM: 2 -0.157052612621E+04 -0.95125E-01 -0.36202E-01 2896 0.314E-01 0.131E+00
RMM: 3 -0.157059068361E+04 -0.64557E-01 -0.60724E-02 2671 0.135E-01 0.238E+00
RMM: 4 -0.157087006120E+04 -0.27938E+00 -0.45704E-02 2525 0.113E-01 0.476E+00
RMM: 5 -0.157059015192E+04 0.27991E+00 -0.31263E-02 2552 0.979E-02 0.204E+00
RMM: 6 -0.157048129464E+04 0.10886E+00 -0.13860E-02 2487 0.736E-02 0.812E-01
RMM: 7 -0.157047146302E+04 0.98316E-02 -0.68168E-03 2543 0.467E-02 0.308E-01
RMM: 8 -0.157047199601E+04 -0.53299E-03 -0.27561E-03 2487 0.315E-02 0.364E-01
RMM: 9 -0.157047797524E+04 -0.59792E-02 -0.28305E-03 2624 0.270E-02 0.434E-01
RMM: 10 -0.157046982333E+04 0.81519E-02 -0.15620E-03 2541 0.218E-02 0.254E-01
RMM: 11 -0.157046961042E+04 0.21291E-03 -0.10333E-03 2541 0.196E-02 0.216E-01
RMM: 12 -0.157046893812E+04 0.67229E-03 -0.46528E-04 2437 0.148E-02 0.793E-02
RMM: 13 -0.157046889340E+04 0.44722E-04 -0.16563E-04 2370 0.859E-03 0.627E-02
RMM: 14 -0.157046885545E+04 0.37949E-04 -0.64430E-05 2106 0.518E-03 0.372E-02
RMM: 15 -0.157046884243E+04 0.13018E-04 -0.32849E-05 1666 0.346E-03 0.234E-02
RMM: 16 -0.157046883866E+04 0.37743E-05 -0.14926E-05 1397 0.233E-03
747 T= 1418. E= -.14729280E+04 F= -.15704688E+04 E0= -.15704663E+04 EK= 0.52590E+02 SP= 0.45E+02 SK= 0.85E-02
Information: wavefunction orthogonal band 1201 0.8875
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157133542780E+04 -0.86659E+00 -0.14328E+00 2420 0.871E-01 0.646E-01
RMM: 2 -0.157139589876E+04 -0.60471E-01 -0.34744E-01 2885 0.317E-01 0.105E+00
RMM: 3 -0.157164208343E+04 -0.24618E+00 -0.67860E-02 2600 0.144E-01 0.372E+00
RMM: 4 -0.157182077849E+04 -0.17870E+00 -0.54982E-02 2520 0.129E-01 0.477E+00
RMM: 5 -0.157151165966E+04 0.30912E+00 -0.32094E-02 2519 0.103E-01 0.190E+00
RMM: 6 -0.157137874783E+04 0.13291E+00 -0.13586E-02 2474 0.731E-02 0.549E-01
RMM: 7 -0.157137534471E+04 0.34031E-02 -0.70905E-03 2547 0.472E-02 0.499E-01
RMM: 8 -0.157137793812E+04 -0.25934E-02 -0.36433E-03 2516 0.343E-02 0.498E-01
RMM: 9 -0.157137755120E+04 0.38692E-03 -0.22437E-03 2547 0.245E-02 0.369E-01
RMM: 10 -0.157137259496E+04 0.49562E-02 -0.15156E-03 2528 0.234E-02 0.230E-01
RMM: 11 -0.157137248800E+04 0.10697E-03 -0.98485E-04 2507 0.202E-02 0.221E-01
RMM: 12 -0.157137210432E+04 0.38368E-03 -0.50511E-04 2447 0.154E-02 0.118E-01
RMM: 13 -0.157137193698E+04 0.16734E-03 -0.19513E-04 2348 0.960E-03 0.580E-02
RMM: 14 -0.157137191539E+04 0.21590E-04 -0.66557E-05 2141 0.532E-03 0.373E-02
RMM: 15 -0.157137190069E+04 0.14701E-04 -0.29842E-05 1621 0.332E-03 0.236E-02
RMM: 16 -0.157137190055E+04 0.13942E-06 -0.12261E-05 1369 0.219E-03
748 T= 1446. E= -.14729567E+04 F= -.15713719E+04 E0= -.15713697E+04 EK= 0.53646E+02 SP= 0.45E+02 SK= 0.17E-01
Information: wavefunction orthogonal band 1205 0.8960
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157196152850E+04 -0.58963E+00 -0.14616E+00 2420 0.888E-01 0.680E-01
RMM: 2 -0.157206287291E+04 -0.10134E+00 -0.33993E-01 2873 0.324E-01 0.155E+00
RMM: 3 -0.157214542944E+04 -0.82557E-01 -0.65369E-02 2618 0.142E-01 0.251E+00
RMM: 4 -0.157254923036E+04 -0.40380E+00 -0.59538E-02 2529 0.130E-01 0.581E+00
RMM: 5 -0.157211695335E+04 0.43228E+00 -0.35455E-02 2526 0.108E-01 0.228E+00
RMM: 6 -0.157200349262E+04 0.11346E+00 -0.14636E-02 2476 0.797E-02 0.596E-01
RMM: 7 -0.157200008585E+04 0.34068E-02 -0.54352E-03 2478 0.462E-02 0.492E-01
RMM: 8 -0.157200690729E+04 -0.68214E-02 -0.42775E-03 2564 0.345E-02 0.532E-01
RMM: 9 -0.157200202573E+04 0.48816E-02 -0.30670E-03 2578 0.284E-02 0.383E-01
RMM: 10 -0.157199821108E+04 0.38146E-02 -0.16267E-03 2509 0.244E-02 0.259E-01
RMM: 11 -0.157199746000E+04 0.75108E-03 -0.11194E-03 2506 0.210E-02 0.183E-01
RMM: 12 -0.157199686269E+04 0.59731E-03 -0.51196E-04 2448 0.153E-02 0.103E-01
RMM: 13 -0.157199677602E+04 0.86671E-04 -0.18583E-04 2378 0.893E-03 0.768E-02
RMM: 14 -0.157199665620E+04 0.11982E-03 -0.82452E-05 2268 0.590E-03 0.407E-02
RMM: 15 -0.157199664509E+04 0.11111E-04 -0.37360E-05 1714 0.372E-03 0.260E-02
RMM: 16 -0.157199664001E+04 0.50741E-05 -0.15794E-05 1379 0.249E-03
749 T= 1469. E= -.14729690E+04 F= -.15719966E+04 E0= -.15719938E+04 EK= 0.54492E+02 SP= 0.45E+02 SK= 0.24E-01
Information: wavefunction orthogonal band 1209 0.8941
Information: wavefunction orthogonal band 1210 0.8886
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157221110834E+04 -0.21446E+00 -0.14317E+00 2420 0.885E-01 0.692E-01
RMM: 2 -0.157244455972E+04 -0.23345E+00 -0.32884E-01 2844 0.324E-01 0.278E+00
RMM: 3 -0.157230886099E+04 0.13570E+00 -0.65176E-02 2591 0.145E-01 0.191E+00
RMM: 4 -0.157315430941E+04 -0.84545E+00 -0.78998E-02 2574 0.139E-01 0.686E+00
RMM: 5 -0.157235351336E+04 0.80080E+00 -0.51755E-02 2550 0.128E-01 0.196E+00
RMM: 6 -0.157224779375E+04 0.10572E+00 -0.16432E-02 2465 0.850E-02 0.572E-01
RMM: 7 -0.157224790695E+04 -0.11320E-03 -0.79330E-03 2577 0.479E-02 0.493E-01
RMM: 8 -0.157225468131E+04 -0.67744E-02 -0.43445E-03 2518 0.363E-02 0.510E-01
RMM: 9 -0.157225064999E+04 0.40313E-02 -0.30721E-03 2557 0.286E-02 0.406E-01
RMM: 10 -0.157224517098E+04 0.54790E-02 -0.16223E-03 2495 0.245E-02 0.215E-01
RMM: 11 -0.157224492914E+04 0.24184E-03 -0.97686E-04 2480 0.196E-02 0.191E-01
RMM: 12 -0.157224427188E+04 0.65726E-03 -0.43682E-04 2437 0.143E-02 0.912E-02
RMM: 13 -0.157224418534E+04 0.86544E-04 -0.15697E-04 2346 0.844E-03 0.596E-02
RMM: 14 -0.157224415164E+04 0.33699E-04 -0.69639E-05 2196 0.511E-03 0.447E-02
RMM: 15 -0.157224412296E+04 0.28680E-04 -0.30481E-05 1643 0.347E-03 0.268E-02
RMM: 16 -0.157224411703E+04 0.59308E-05 -0.14774E-05 1381 0.238E-03
750 T= 1483. E= -.14729615E+04 F= -.15722441E+04 E0= -.15722396E+04 EK= 0.55012E+02 SP= 0.44E+02 SK= 0.28E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157212602779E+04 0.11810E+00 -0.14025E+00 2420 0.872E-01 0.644E-01
RMM: 2 -0.157220025842E+04 -0.74231E-01 -0.33205E-01 2879 0.319E-01 0.107E+00
RMM: 3 -0.157241545777E+04 -0.21520E+00 -0.68607E-02 2642 0.142E-01 0.314E+00
RMM: 4 -0.157231327953E+04 0.10218E+00 -0.51965E-02 2507 0.121E-01 0.207E+00
RMM: 5 -0.157242202641E+04 -0.10875E+00 -0.28386E-02 2529 0.931E-02 0.389E+00
RMM: 6 -0.157218207274E+04 0.23995E+00 -0.13847E-02 2498 0.688E-02 0.104E+00
RMM: 7 -0.157216228621E+04 0.19787E-01 -0.79217E-03 2534 0.547E-02 0.338E-01
RMM: 8 -0.157217538864E+04 -0.13102E-01 -0.52511E-03 2591 0.353E-02 0.593E-01
RMM: 9 -0.157216410552E+04 0.11283E-01 -0.33807E-03 2584 0.298E-02 0.337E-01
RMM: 10 -0.157216121255E+04 0.28930E-02 -0.12784E-03 2458 0.226E-02 0.206E-01
RMM: 11 -0.157216135750E+04 -0.14494E-03 -0.11257E-03 2581 0.191E-02 0.210E-01
RMM: 12 -0.157216066489E+04 0.69261E-03 -0.54634E-04 2477 0.154E-02 0.118E-01
RMM: 13 -0.157216045852E+04 0.20636E-03 -0.20444E-04 2403 0.971E-03 0.610E-02
RMM: 14 -0.157216042785E+04 0.30667E-04 -0.77201E-05 2239 0.577E-03 0.375E-02
RMM: 15 -0.157216041564E+04 0.12215E-04 -0.32954E-05 1665 0.353E-03 0.259E-02
RMM: 16 -0.157216041130E+04 0.43358E-05 -0.13044E-05 1374 0.230E-03
751 T= 1488. E= -.14729549E+04 F= -.15721604E+04 E0= -.15721534E+04 EK= 0.55216E+02 SP= 0.44E+02 SK= 0.31E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157177617852E+04 0.38424E+00 -0.14127E+00 2420 0.873E-01 0.653E-01
RMM: 2 -0.157186824418E+04 -0.92066E-01 -0.33463E-01 2881 0.318E-01 0.148E+00
RMM: 3 -0.157198746561E+04 -0.11922E+00 -0.63909E-02 2616 0.141E-01 0.290E+00
RMM: 4 -0.157254985251E+04 -0.56239E+00 -0.59577E-02 2539 0.128E-01 0.610E+00
RMM: 5 -0.157184099444E+04 0.70886E+00 -0.32692E-02 2510 0.108E-01 0.152E+00
RMM: 6 -0.157182370727E+04 0.17287E-01 -0.12974E-02 2492 0.739E-02 0.627E-01
RMM: 7 -0.157181563116E+04 0.80761E-02 -0.50536E-03 2509 0.417E-02 0.465E-01
RMM: 8 -0.157181405209E+04 0.15791E-02 -0.27167E-03 2497 0.308E-02 0.344E-01
RMM: 9 -0.157181785299E+04 -0.38009E-02 -0.21167E-03 2551 0.256E-02 0.383E-01
RMM: 10 -0.157181553103E+04 0.23220E-02 -0.18544E-03 2635 0.213E-02 0.286E-01
RMM: 11 -0.157181299258E+04 0.25384E-02 -0.11562E-03 2577 0.198E-02 0.188E-01
RMM: 12 -0.157181217299E+04 0.81959E-03 -0.49537E-04 2455 0.144E-02 0.110E-01
RMM: 13 -0.157181192768E+04 0.24531E-03 -0.18171E-04 2359 0.897E-03 0.593E-02
RMM: 14 -0.157181187143E+04 0.56247E-04 -0.66065E-05 2125 0.506E-03 0.407E-02
RMM: 15 -0.157181185560E+04 0.15835E-04 -0.27611E-05 1618 0.315E-03 0.245E-02
RMM: 16 -0.157181185048E+04 0.51216E-05 -0.11692E-05 1369 0.212E-03
752 T= 1487. E= -.14729373E+04 F= -.15718119E+04 E0= -.15718044E+04 EK= 0.55178E+02 SP= 0.44E+02 SK= 0.33E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157135146523E+04 0.46039E+00 -0.14510E+00 2420 0.882E-01 0.655E-01
RMM: 2 -0.157139251207E+04 -0.41047E-01 -0.34860E-01 2900 0.320E-01 0.738E-01
RMM: 3 -0.157191506850E+04 -0.52256E+00 -0.83709E-02 2565 0.160E-01 0.455E+00
RMM: 4 -0.157144464614E+04 0.47042E+00 -0.41477E-02 2455 0.120E-01 0.109E+00
RMM: 5 -0.157156225855E+04 -0.11761E+00 -0.20847E-02 2588 0.767E-02 0.314E+00
RMM: 6 -0.157140249461E+04 0.15976E+00 -0.96478E-03 2499 0.573E-02 0.705E-01
RMM: 7 -0.157139006653E+04 0.12428E-01 -0.54053E-03 2519 0.454E-02 0.405E-01
RMM: 8 -0.157139107874E+04 -0.10122E-02 -0.27305E-03 2511 0.306E-02 0.403E-01
RMM: 9 -0.157139267375E+04 -0.15950E-02 -0.18462E-03 2535 0.247E-02 0.403E-01
RMM: 10 -0.157139109107E+04 0.15827E-02 -0.14376E-03 2581 0.204E-02 0.283E-01
RMM: 11 -0.157138898298E+04 0.21081E-02 -0.11325E-03 2580 0.203E-02 0.176E-01
RMM: 12 -0.157138859039E+04 0.39259E-03 -0.47635E-04 2436 0.149E-02 0.949E-02
RMM: 13 -0.157138848703E+04 0.10336E-03 -0.14100E-04 2328 0.796E-03 0.643E-02
RMM: 14 -0.157138845172E+04 0.35304E-04 -0.50646E-05 1928 0.459E-03 0.380E-02
RMM: 15 -0.157138844153E+04 0.10190E-04 -0.23189E-05 1546 0.295E-03 0.215E-02
RMM: 16 -0.157138844394E+04 -0.24057E-05 -0.98411E-06 1367 0.193E-03
753 T= 1485. E= -.14729120E+04 F= -.15713884E+04 E0= -.15713844E+04 EK= 0.55083E+02 SP= 0.43E+02 SK= 0.36E-01
Information: wavefunction orthogonal band 1209 0.8942
Information: wavefunction orthogonal band 1210 0.8550
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157113397922E+04 0.25446E+00 -0.13790E+00 2420 0.868E-01 0.665E-01
RMM: 2 -0.157118125845E+04 -0.47279E-01 -0.31690E-01 2894 0.307E-01 0.881E-01
RMM: 3 -0.157173037840E+04 -0.54912E+00 -0.73464E-02 2600 0.147E-01 0.569E+00
RMM: 4 -0.157128542165E+04 0.44496E+00 -0.41457E-02 2489 0.123E-01 0.185E+00
RMM: 5 -0.157127820402E+04 0.72176E-02 -0.20411E-02 2521 0.847E-02 0.221E+00
RMM: 6 -0.157117446269E+04 0.10374E+00 -0.92948E-03 2486 0.542E-02 0.551E-01
RMM: 7 -0.157117189414E+04 0.25685E-02 -0.45841E-03 2503 0.418E-02 0.451E-01
RMM: 8 -0.157118320531E+04 -0.11311E-01 -0.49216E-03 2637 0.342E-02 0.668E-01
RMM: 9 -0.157116845673E+04 0.14749E-01 -0.24658E-03 2539 0.282E-02 0.260E-01
RMM: 10 -0.157116835036E+04 0.10638E-03 -0.12201E-03 2487 0.222E-02 0.240E-01
RMM: 11 -0.157116805950E+04 0.29086E-03 -0.88346E-04 2506 0.191E-02 0.185E-01
RMM: 12 -0.157116759119E+04 0.46830E-03 -0.38216E-04 2420 0.137E-02 0.822E-02
RMM: 13 -0.157116753100E+04 0.60195E-04 -0.12210E-04 2314 0.735E-03 0.468E-02
RMM: 14 -0.157116750309E+04 0.27906E-04 -0.53504E-05 1946 0.421E-03 0.329E-02
RMM: 15 -0.157116749104E+04 0.12047E-04 -0.20841E-05 1506 0.276E-03 0.208E-02
RMM: 16 -0.157116748821E+04 0.28394E-05 -0.10283E-05 1367 0.197E-03
754 T= 1488. E= -.14728900E+04 F= -.15711675E+04 E0= -.15711702E+04 EK= 0.55202E+02 SP= 0.43E+02 SK= 0.39E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157132933734E+04 -0.16185E+00 -0.13589E+00 2420 0.851E-01 0.651E-01
RMM: 2 -0.157137931399E+04 -0.49977E-01 -0.33420E-01 2912 0.306E-01 0.803E-01
RMM: 3 -0.157192724927E+04 -0.54794E+00 -0.78779E-02 2572 0.152E-01 0.551E+00
RMM: 4 -0.157151105528E+04 0.41619E+00 -0.48013E-02 2525 0.123E-01 0.301E+00
RMM: 5 -0.157148671878E+04 0.24336E-01 -0.28599E-02 2511 0.104E-01 0.197E+00
RMM: 6 -0.157139322855E+04 0.93490E-01 -0.11537E-02 2536 0.592E-02 0.114E+00
RMM: 7 -0.157136857454E+04 0.24654E-01 -0.68268E-03 2516 0.475E-02 0.422E-01
RMM: 8 -0.157138027295E+04 -0.11698E-01 -0.59320E-03 2628 0.364E-02 0.632E-01
RMM: 9 -0.157136639659E+04 0.13876E-01 -0.31837E-03 2554 0.310E-02 0.310E-01
RMM: 10 -0.157136462864E+04 0.17679E-02 -0.11827E-03 2445 0.228E-02 0.217E-01
RMM: 11 -0.157136462853E+04 0.11091E-06 -0.10824E-03 2525 0.204E-02 0.183E-01
RMM: 12 -0.157136420290E+04 0.42564E-03 -0.53379E-04 2462 0.156E-02 0.113E-01
RMM: 13 -0.157136395277E+04 0.25012E-03 -0.17430E-04 2367 0.891E-03 0.671E-02
RMM: 14 -0.157136391169E+04 0.41085E-04 -0.66181E-05 2143 0.525E-03 0.405E-02
RMM: 15 -0.157136390514E+04 0.65447E-05 -0.28684E-05 1595 0.324E-03
755 T= 1502. E= -.14728906E+04 F= -.15713639E+04 E0= -.15713709E+04 EK= 0.55728E+02 SP= 0.43E+02 SK= 0.40E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157197866080E+04 -0.61475E+00 -0.13728E+00 2420 0.847E-01 0.672E-01
RMM: 2 -0.157210281488E+04 -0.12415E+00 -0.36144E-01 2921 0.310E-01 0.185E+00
RMM: 3 -0.157213015038E+04 -0.27336E-01 -0.62581E-02 2590 0.141E-01 0.219E+00
RMM: 4 -0.157219072719E+04 -0.60577E-01 -0.36277E-02 2516 0.109E-01 0.347E+00
RMM: 5 -0.157214532352E+04 0.45404E-01 -0.19801E-02 2525 0.794E-02 0.224E+00
RMM: 6 -0.157202570282E+04 0.11962E+00 -0.10495E-02 2505 0.625E-02 0.643E-01
RMM: 7 -0.157201801496E+04 0.76879E-02 -0.43425E-03 2499 0.409E-02 0.411E-01
RMM: 8 -0.157203224510E+04 -0.14230E-01 -0.49120E-03 2636 0.344E-02 0.704E-01
RMM: 9 -0.157201695198E+04 0.15293E-01 -0.27718E-03 2568 0.286E-02 0.260E-01
RMM: 10 -0.157201695551E+04 -0.35376E-05 -0.14885E-03 2519 0.228E-02 0.219E-01
RMM: 11 -0.157201658649E+04 0.36902E-03 -0.11397E-03 2584 0.191E-02 0.199E-01
RMM: 12 -0.157201557893E+04 0.10076E-02 -0.48337E-04 2446 0.145E-02 0.864E-02
RMM: 13 -0.157201548247E+04 0.96454E-04 -0.15958E-04 2353 0.853E-03 0.571E-02
RMM: 14 -0.157201543062E+04 0.51858E-04 -0.63006E-05 2081 0.507E-03 0.341E-02
RMM: 15 -0.157201542804E+04 0.25791E-05 -0.27044E-05 1606 0.315E-03
756 T= 1528. E= -.14729064E+04 F= -.15720154E+04 E0= -.15720205E+04 EK= 0.56696E+02 SP= 0.42E+02 SK= 0.36E-01
Information: wavefunction orthogonal band 1210 0.8992
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157292416969E+04 -0.90874E+00 -0.13778E+00 2420 0.849E-01 0.715E-01
RMM: 2 -0.157300285506E+04 -0.78685E-01 -0.36077E-01 2927 0.312E-01 0.151E+00
RMM: 3 -0.157332313536E+04 -0.32028E+00 -0.68105E-02 2572 0.146E-01 0.457E+00
RMM: 4 -0.157310819745E+04 0.21494E+00 -0.56728E-02 2541 0.129E-01 0.287E+00
RMM: 5 -0.157307837854E+04 0.29819E-01 -0.30276E-02 2541 0.104E-01 0.203E+00
RMM: 6 -0.157299637355E+04 0.82005E-01 -0.11940E-02 2551 0.602E-02 0.115E+00
RMM: 7 -0.157296382521E+04 0.32548E-01 -0.68167E-03 2518 0.482E-02 0.319E-01
RMM: 8 -0.157297887709E+04 -0.15052E-01 -0.48543E-03 2597 0.351E-02 0.549E-01
RMM: 9 -0.157296495265E+04 0.13924E-01 -0.30531E-03 2586 0.274E-02 0.399E-01
RMM: 10 -0.157296212271E+04 0.28299E-02 -0.13915E-03 2493 0.234E-02 0.230E-01
RMM: 11 -0.157296213841E+04 -0.15698E-04 -0.95069E-04 2520 0.189E-02 0.184E-01
RMM: 12 -0.157296170740E+04 0.43101E-03 -0.53259E-04 2466 0.151E-02 0.108E-01
RMM: 13 -0.157296151734E+04 0.19005E-03 -0.18993E-04 2391 0.933E-03 0.717E-02
RMM: 14 -0.157296143849E+04 0.78852E-04 -0.68605E-05 2222 0.541E-03 0.420E-02
RMM: 15 -0.157296142331E+04 0.15187E-04 -0.27150E-05 1602 0.326E-03 0.265E-02
RMM: 16 -0.157296141970E+04 0.36063E-05 -0.12332E-05 1368 0.226E-03
757 T= 1561. E= -.14729346E+04 F= -.15729614E+04 E0= -.15729609E+04 EK= 0.57926E+02 SP= 0.42E+02 SK= 0.28E-01
Information: wavefunction orthogonal band 1205 0.8983
Information: wavefunction orthogonal band 1208 0.8962
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157383334438E+04 -0.87192E+00 -0.14112E+00 2420 0.867E-01 0.715E-01
RMM: 2 -0.157392549852E+04 -0.92154E-01 -0.35591E-01 2907 0.314E-01 0.137E+00
RMM: 3 -0.157412792963E+04 -0.20243E+00 -0.69122E-02 2589 0.146E-01 0.321E+00
RMM: 4 -0.157399341415E+04 0.13452E+00 -0.45216E-02 2511 0.118E-01 0.176E+00
RMM: 5 -0.157393098976E+04 0.62424E-01 -0.16843E-02 2475 0.794E-02 0.180E+00
RMM: 6 -0.157390086321E+04 0.30127E-01 -0.84561E-03 2593 0.483E-02 0.147E+00
RMM: 7 -0.157387154427E+04 0.29319E-01 -0.54460E-03 2533 0.444E-02 0.338E-01
RMM: 8 -0.157388865072E+04 -0.17106E-01 -0.59187E-03 2696 0.349E-02 0.622E-01
RMM: 9 -0.157387318916E+04 0.15462E-01 -0.33720E-03 2629 0.285E-02 0.339E-01
RMM: 10 -0.157387146711E+04 0.17221E-02 -0.17304E-03 2554 0.243E-02 0.284E-01
RMM: 11 -0.157387086337E+04 0.60373E-03 -0.11765E-03 2551 0.210E-02 0.214E-01
RMM: 12 -0.157387051950E+04 0.34387E-03 -0.58343E-04 2483 0.158E-02 0.117E-01
RMM: 13 -0.157387025835E+04 0.26116E-03 -0.20085E-04 2378 0.942E-03 0.709E-02
RMM: 14 -0.157387014814E+04 0.11021E-03 -0.78080E-05 2189 0.566E-03 0.490E-02
RMM: 15 -0.157387012252E+04 0.25620E-04 -0.32311E-05 1681 0.360E-03 0.302E-02
RMM: 16 -0.157387011070E+04 0.11817E-04 -0.16842E-05 1387 0.260E-03 0.207E-02
RMM: 17 -0.157387010896E+04 0.17413E-05 -0.90513E-06 1369 0.187E-03
758 T= 1592. E= -.14729597E+04 F= -.15738701E+04 E0= -.15738661E+04 EK= 0.59069E+02 SP= 0.42E+02 SK= 0.15E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157440446904E+04 -0.53436E+00 -0.15339E+00 2420 0.906E-01 0.759E-01
RMM: 2 -0.157446032857E+04 -0.55860E-01 -0.37466E-01 2905 0.325E-01 0.848E-01
RMM: 3 -0.157524451823E+04 -0.78419E+00 -0.10266E-01 2619 0.168E-01 0.555E+00
RMM: 4 -0.157458612026E+04 0.65840E+00 -0.54656E-02 2466 0.137E-01 0.304E+00
RMM: 5 -0.157458233770E+04 0.37826E-02 -0.22525E-02 2527 0.895E-02 0.268E+00
RMM: 6 -0.157445747394E+04 0.12486E+00 -0.13001E-02 2537 0.654E-02 0.764E-01
RMM: 7 -0.157444901010E+04 0.84638E-02 -0.64415E-03 2487 0.502E-02 0.549E-01
RMM: 8 -0.157445204648E+04 -0.30364E-02 -0.38622E-03 2533 0.347E-02 0.501E-01
RMM: 9 -0.157445041064E+04 0.16358E-02 -0.29019E-03 2586 0.274E-02 0.424E-01
RMM: 10 -0.157444547053E+04 0.49401E-02 -0.19581E-03 2576 0.249E-02 0.301E-01
RMM: 11 -0.157444586802E+04 -0.39748E-03 -0.15089E-03 2567 0.231E-02 0.243E-01
RMM: 12 -0.157444393739E+04 0.19306E-02 -0.71129E-04 2472 0.177E-02 0.120E-01
RMM: 13 -0.157444378522E+04 0.15217E-03 -0.24088E-04 2395 0.104E-02 0.722E-02
RMM: 14 -0.157444372021E+04 0.65010E-04 -0.10024E-04 2357 0.612E-03 0.440E-02
RMM: 15 -0.157444369493E+04 0.25278E-04 -0.48430E-05 1904 0.408E-03 0.310E-02
RMM: 16 -0.157444369005E+04 0.48796E-05 -0.30148E-05 1637 0.317E-03
759 T= 1612. E= -.14729810E+04 F= -.15744437E+04 E0= -.15744386E+04 EK= 0.59795E+02 SP= 0.42E+02 SK= 0.45E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157443408131E+04 0.96136E-02 -0.15423E+00 2420 0.906E-01 0.805E-01
RMM: 2 -0.157456574895E+04 -0.13167E+00 -0.38640E-01 2896 0.330E-01 0.190E+00
RMM: 3 -0.157468470759E+04 -0.11896E+00 -0.76095E-02 2581 0.154E-01 0.288E+00
RMM: 4 -0.157460950523E+04 0.75202E-01 -0.33120E-02 2489 0.109E-01 0.272E+00
RMM: 5 -0.157454991273E+04 0.59593E-01 -0.15151E-02 2546 0.698E-02 0.195E+00
RMM: 6 -0.157448417556E+04 0.65737E-01 -0.96469E-03 2528 0.572E-02 0.746E-01
RMM: 7 -0.157447665508E+04 0.75205E-02 -0.48201E-03 2489 0.425E-02 0.458E-01
RMM: 8 -0.157448515643E+04 -0.85014E-02 -0.40727E-03 2593 0.335E-02 0.544E-01
RMM: 9 -0.157447921466E+04 0.59418E-02 -0.30119E-03 2614 0.276E-02 0.373E-01
RMM: 10 -0.157447676543E+04 0.24492E-02 -0.19988E-03 2584 0.252E-02 0.294E-01
RMM: 11 -0.157447508016E+04 0.16853E-02 -0.13012E-03 2545 0.221E-02 0.202E-01
RMM: 12 -0.157447435364E+04 0.72652E-03 -0.57930E-04 2446 0.159E-02 0.105E-01
RMM: 13 -0.157447411583E+04 0.23780E-03 -0.20419E-04 2366 0.940E-03 0.639E-02
RMM: 14 -0.157447401718E+04 0.98653E-04 -0.70094E-05 2210 0.550E-03 0.399E-02
RMM: 15 -0.157447400299E+04 0.14184E-04 -0.30223E-05 1644 0.344E-03 0.274E-02
RMM: 16 -0.157447399755E+04 0.54437E-05 -0.14339E-05 1373 0.235E-03
760 T= 1614. E= -.14729928E+04 F= -.15744740E+04 E0= -.15744684E+04 EK= 0.59879E+02 SP= 0.42E+02 SK= 0.25E-04
Information: wavefunction orthogonal band 1209 0.8823
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157383192640E+04 0.64208E+00 -0.15913E+00 2420 0.921E-01 0.702E-01
RMM: 2 -0.157400409919E+04 -0.17217E+00 -0.40316E-01 2896 0.336E-01 0.198E+00
RMM: 3 -0.157403525692E+04 -0.31158E-01 -0.70431E-02 2619 0.148E-01 0.297E+00
RMM: 4 -0.157431785521E+04 -0.28260E+00 -0.67598E-02 2554 0.136E-01 0.497E+00
RMM: 5 -0.157422298477E+04 0.94870E-01 -0.56061E-02 2617 0.122E-01 0.323E+00
RMM: 6 -0.157387964149E+04 0.34334E+00 -0.22852E-02 2495 0.914E-02 0.710E-01
RMM: 7 -0.157387484457E+04 0.47969E-02 -0.93550E-03 2552 0.555E-02 0.451E-01
RMM: 8 -0.157388088792E+04 -0.60434E-02 -0.43166E-03 2515 0.382E-02 0.615E-01
RMM: 9 -0.157387744781E+04 0.34401E-02 -0.33677E-03 2561 0.314E-02 0.473E-01
RMM: 10 -0.157387726417E+04 0.18364E-03 -0.24641E-03 2587 0.266E-02 0.352E-01
RMM: 11 -0.157387389036E+04 0.33738E-02 -0.15447E-03 2547 0.236E-02 0.240E-01
RMM: 12 -0.157387285237E+04 0.10380E-02 -0.71943E-04 2463 0.180E-02 0.124E-01
RMM: 13 -0.157387274410E+04 0.10827E-03 -0.28662E-04 2410 0.114E-02 0.961E-02
RMM: 14 -0.157387262109E+04 0.12301E-03 -0.12376E-04 2347 0.735E-03 0.585E-02
RMM: 15 -0.157387259054E+04 0.30553E-04 -0.60230E-05 2049 0.491E-03 0.350E-02
RMM: 16 -0.157387258011E+04 0.10428E-04 -0.32859E-05 1660 0.346E-03 0.225E-02
RMM: 17 -0.157387257687E+04 0.32386E-05 -0.14679E-05 1374 0.239E-03
761 T= 1597. E= -.14729821E+04 F= -.15738726E+04 E0= -.15738656E+04 EK= 0.59241E+02 SP= 0.42E+02 SK= 0.28E-02
Information: wavefunction orthogonal band 1210 0.8875
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157275898984E+04 0.11136E+01 -0.16661E+00 2420 0.956E-01 0.734E-01
RMM: 2 -0.157306211846E+04 -0.30313E+00 -0.40705E-01 2883 0.345E-01 0.294E+00
RMM: 3 -0.157286950849E+04 0.19261E+00 -0.74339E-02 2591 0.155E-01 0.187E+00
RMM: 4 -0.157306001497E+04 -0.19051E+00 -0.67954E-02 2551 0.135E-01 0.404E+00
RMM: 5 -0.157329736609E+04 -0.23735E+00 -0.48526E-02 2587 0.114E-01 0.460E+00
RMM: 6 -0.157281232632E+04 0.48504E+00 -0.20992E-02 2504 0.886E-02 0.769E-01
RMM: 7 -0.157280928141E+04 0.30449E-02 -0.98905E-03 2547 0.585E-02 0.617E-01
RMM: 8 -0.157282263024E+04 -0.13349E-01 -0.10644E-02 2679 0.460E-02 0.712E-01
RMM: 9 -0.157280247851E+04 0.20152E-01 -0.46748E-03 2521 0.381E-02 0.425E-01
RMM: 10 -0.157280076768E+04 0.17108E-02 -0.24548E-03 2502 0.310E-02 0.287E-01
RMM: 11 -0.157280035494E+04 0.41274E-03 -0.13866E-03 2465 0.242E-02 0.227E-01
RMM: 12 -0.157279952279E+04 0.83216E-03 -0.62647E-04 2434 0.173E-02 0.107E-01
RMM: 13 -0.157279943223E+04 0.90560E-04 -0.25565E-04 2422 0.103E-02 0.862E-02
RMM: 14 -0.157279933238E+04 0.99847E-04 -0.10338E-04 2345 0.656E-03 0.434E-02
RMM: 15 -0.157279931402E+04 0.18355E-04 -0.54929E-05 1962 0.434E-03 0.333E-02
RMM: 16 -0.157279930474E+04 0.92823E-05 -0.30188E-05 1651 0.325E-03
762 T= 1565. E= -.14729632E+04 F= -.15727993E+04 E0= -.15727890E+04 EK= 0.58048E+02 SP= 0.42E+02 SK= 0.96E-02
Information: wavefunction orthogonal band 1204 0.8995
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157151618571E+04 0.12831E+01 -0.16072E+00 2420 0.952E-01 0.858E-01
RMM: 2 -0.157168371966E+04 -0.16753E+00 -0.36971E-01 2882 0.338E-01 0.235E+00
RMM: 3 -0.157175652909E+04 -0.72809E-01 -0.74105E-02 2574 0.155E-01 0.344E+00
RMM: 4 -0.157261638762E+04 -0.85986E+00 -0.94240E-02 2592 0.153E-01 0.619E+00
RMM: 5 -0.157177864722E+04 0.83774E+00 -0.59840E-02 2568 0.132E-01 0.306E+00
RMM: 6 -0.157156398229E+04 0.21466E+00 -0.29863E-02 2527 0.104E-01 0.871E-01
RMM: 7 -0.157155992399E+04 0.40583E-02 -0.11292E-02 2557 0.604E-02 0.559E-01
RMM: 8 -0.157157607448E+04 -0.16150E-01 -0.78342E-03 2581 0.439E-02 0.752E-01
RMM: 9 -0.157156053193E+04 0.15543E-01 -0.45663E-03 2550 0.345E-02 0.414E-01
RMM: 10 -0.157155587124E+04 0.46607E-02 -0.20497E-03 2481 0.279E-02 0.281E-01
RMM: 11 -0.157155558759E+04 0.28366E-03 -0.14815E-03 2544 0.224E-02 0.250E-01
RMM: 12 -0.157155427454E+04 0.13130E-02 -0.71347E-04 2468 0.172E-02 0.129E-01
RMM: 13 -0.157155402879E+04 0.24575E-03 -0.29740E-04 2418 0.117E-02 0.986E-02
RMM: 14 -0.157155391931E+04 0.10948E-03 -0.11565E-04 2315 0.713E-03 0.572E-02
RMM: 15 -0.157155388989E+04 0.29422E-04 -0.45886E-05 1837 0.428E-03 0.293E-02
RMM: 16 -0.157155388041E+04 0.94765E-05 -0.21967E-05 1535 0.280E-03
763 T= 1527. E= -.14729333E+04 F= -.15715539E+04 E0= -.15715381E+04 EK= 0.56635E+02 SP= 0.42E+02 SK= 0.15E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157048078488E+04 0.10731E+01 -0.16911E+00 2420 0.973E-01 0.764E-01
RMM: 2 -0.157066553858E+04 -0.18475E+00 -0.36468E-01 2871 0.344E-01 0.215E+00
RMM: 3 -0.157067025411E+04 -0.47155E-02 -0.72175E-02 2641 0.149E-01 0.288E+00
RMM: 4 -0.157111331988E+04 -0.44307E+00 -0.73058E-02 2551 0.141E-01 0.573E+00
RMM: 5 -0.157088638018E+04 0.22694E+00 -0.60914E-02 2608 0.129E-01 0.385E+00
RMM: 6 -0.157052762162E+04 0.35876E+00 -0.28981E-02 2525 0.102E-01 0.729E-01
RMM: 7 -0.157052442686E+04 0.31948E-02 -0.95100E-03 2509 0.596E-02 0.571E-01
RMM: 8 -0.157054321381E+04 -0.18787E-01 -0.92381E-03 2631 0.467E-02 0.805E-01
RMM: 9 -0.157052211230E+04 0.21102E-01 -0.43088E-03 2516 0.364E-02 0.370E-01
RMM: 10 -0.157052125786E+04 0.85444E-03 -0.27588E-03 2543 0.306E-02 0.357E-01
RMM: 11 -0.157052107387E+04 0.18399E-03 -0.16666E-03 2512 0.251E-02 0.272E-01
RMM: 12 -0.157051864206E+04 0.24318E-02 -0.76188E-04 2461 0.183E-02 0.132E-01
RMM: 13 -0.157051849906E+04 0.14300E-03 -0.29183E-04 2391 0.114E-02 0.792E-02
RMM: 14 -0.157051841579E+04 0.83264E-04 -0.11384E-04 2354 0.680E-03 0.540E-02
RMM: 15 -0.157051839089E+04 0.24907E-04 -0.52164E-05 1885 0.417E-03 0.335E-02
RMM: 16 -0.157051838197E+04 0.89191E-05 -0.23099E-05 1528 0.293E-03
764 T= 1494. E= -.14729024E+04 F= -.15705184E+04 E0= -.15704982E+04 EK= 0.55413E+02 SP= 0.42E+02 SK= 0.17E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157008307836E+04 0.43531E+00 -0.17834E+00 2420 0.986E-01 0.716E-01
RMM: 2 -0.157017253393E+04 -0.89456E-01 -0.38628E-01 2877 0.350E-01 0.151E+00
RMM: 3 -0.157040614560E+04 -0.23361E+00 -0.74800E-02 2676 0.150E-01 0.408E+00
RMM: 4 -0.157028813119E+04 0.11801E+00 -0.53267E-02 2517 0.128E-01 0.234E+00
RMM: 5 -0.157021961505E+04 0.68516E-01 -0.26880E-02 2492 0.970E-02 0.209E+00
RMM: 6 -0.157020434677E+04 0.15268E-01 -0.14763E-02 2572 0.628E-02 0.173E+00
RMM: 7 -0.157012559145E+04 0.78755E-01 -0.77993E-03 2498 0.547E-02 0.461E-01
RMM: 8 -0.157014816841E+04 -0.22577E-01 -0.80095E-03 2644 0.436E-02 0.836E-01
RMM: 9 -0.157012683871E+04 0.21330E-01 -0.49188E-03 2595 0.378E-02 0.423E-01
RMM: 10 -0.157012435923E+04 0.24795E-02 -0.30205E-03 2566 0.325E-02 0.285E-01
RMM: 11 -0.157012446691E+04 -0.10768E-03 -0.17757E-03 2524 0.258E-02 0.234E-01
RMM: 12 -0.157012267468E+04 0.17922E-02 -0.78991E-04 2460 0.183E-02 0.164E-01
RMM: 13 -0.157012229022E+04 0.38446E-03 -0.26503E-04 2373 0.114E-02 0.689E-02
RMM: 14 -0.157012226373E+04 0.26487E-04 -0.86723E-05 2273 0.625E-03 0.484E-02
RMM: 15 -0.157012223491E+04 0.28824E-04 -0.35603E-05 1696 0.353E-03 0.292E-02
RMM: 16 -0.157012222766E+04 0.72424E-05 -0.13774E-05 1390 0.240E-03
765 T= 1478. E= -.14728912E+04 F= -.15701222E+04 E0= -.15701017E+04 EK= 0.54819E+02 SP= 0.42E+02 SK= 0.15E-01
Information: wavefunction orthogonal band 1210 0.8788
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157044096521E+04 -0.31873E+00 -0.16276E+00 2420 0.915E-01 0.644E-01
RMM: 2 -0.157075401703E+04 -0.31305E+00 -0.40633E-01 2892 0.342E-01 0.378E+00
RMM: 3 -0.157051667385E+04 0.23734E+00 -0.69411E-02 2598 0.151E-01 0.151E+00
RMM: 4 -0.157140286528E+04 -0.88619E+00 -0.73183E-02 2665 0.124E-01 0.562E+00
RMM: 5 -0.157057518645E+04 0.82768E+00 -0.47408E-02 2560 0.117E-01 0.222E+00
RMM: 6 -0.157049249482E+04 0.82692E-01 -0.19615E-02 2502 0.851E-02 0.740E-01
RMM: 7 -0.157049398143E+04 -0.14866E-02 -0.91696E-03 2582 0.506E-02 0.557E-01
RMM: 8 -0.157050250756E+04 -0.85261E-02 -0.79893E-03 2650 0.402E-02 0.618E-01
RMM: 9 -0.157048487315E+04 0.17634E-01 -0.38436E-03 2527 0.343E-02 0.353E-01
RMM: 10 -0.157048235779E+04 0.25154E-02 -0.15245E-03 2450 0.259E-02 0.217E-01
RMM: 11 -0.157048251422E+04 -0.15643E-03 -0.10107E-03 2475 0.201E-02 0.158E-01
RMM: 12 -0.157048240796E+04 0.10626E-03 -0.47257E-04 2453 0.142E-02 0.122E-01
RMM: 13 -0.157048183634E+04 0.57162E-03 -0.17429E-04 2394 0.868E-03 0.554E-02
RMM: 14 -0.157048181133E+04 0.25007E-04 -0.75614E-05 2198 0.521E-03 0.372E-02
RMM: 15 -0.157048179886E+04 0.12473E-04 -0.26353E-05 1603 0.321E-03 0.203E-02
RMM: 16 -0.157048179575E+04 0.31067E-05 -0.12109E-05 1387 0.209E-03
766 T= 1482. E= -.14729196E+04 F= -.15704818E+04 E0= -.15704645E+04 EK= 0.54963E+02 SP= 0.43E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 1205 0.8992
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157112536948E+04 -0.64357E+00 -0.17255E+00 2420 0.962E-01 0.712E-01
RMM: 2 -0.157120491821E+04 -0.79549E-01 -0.39541E-01 2889 0.342E-01 0.129E+00
RMM: 3 -0.157146508639E+04 -0.26017E+00 -0.74711E-02 2625 0.151E-01 0.336E+00
RMM: 4 -0.157145716573E+04 0.79207E-02 -0.47036E-02 2482 0.125E-01 0.458E+00
RMM: 5 -0.157128356459E+04 0.17360E+00 -0.24581E-02 2515 0.918E-02 0.210E+00
RMM: 6 -0.157119671254E+04 0.86852E-01 -0.14953E-02 2508 0.726E-02 0.937E-01
RMM: 7 -0.157116941669E+04 0.27296E-01 -0.57513E-03 2451 0.484E-02 0.478E-01
RMM: 8 -0.157118237700E+04 -0.12960E-01 -0.54413E-03 2563 0.397E-02 0.710E-01
RMM: 9 -0.157116909144E+04 0.13286E-01 -0.34274E-03 2553 0.314E-02 0.362E-01
RMM: 10 -0.157116705589E+04 0.20356E-02 -0.18270E-03 2495 0.272E-02 0.265E-01
RMM: 11 -0.157116655200E+04 0.50389E-03 -0.11116E-03 2474 0.218E-02 0.203E-01
RMM: 12 -0.157116629919E+04 0.25281E-03 -0.57689E-04 2469 0.158E-02 0.114E-01
RMM: 13 -0.157116609931E+04 0.19988E-03 -0.22707E-04 2384 0.989E-03 0.732E-02
RMM: 14 -0.157116596496E+04 0.13435E-03 -0.91336E-05 2277 0.576E-03 0.452E-02
RMM: 15 -0.157116592737E+04 0.37593E-04 -0.34773E-05 1693 0.363E-03 0.247E-02
RMM: 16 -0.157116592559E+04 0.17801E-05 -0.14261E-05 1387 0.239E-03
767 T= 1494. E= -.14729546E+04 F= -.15711659E+04 E0= -.15711529E+04 EK= 0.55440E+02 SP= 0.43E+02 SK= 0.11E-01
Information: wavefunction orthogonal band 1206 0.8973
Information: wavefunction orthogonal band 1208 0.8966
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157167116390E+04 -0.50524E+00 -0.17672E+00 2420 0.989E-01 0.762E-01
RMM: 2 -0.157175143892E+04 -0.80275E-01 -0.38113E-01 2860 0.340E-01 0.153E+00
RMM: 3 -0.157203785640E+04 -0.28642E+00 -0.78156E-02 2630 0.154E-01 0.430E+00
RMM: 4 -0.157227194185E+04 -0.23409E+00 -0.59575E-02 2502 0.136E-01 0.473E+00
RMM: 5 -0.157178350610E+04 0.48844E+00 -0.27089E-02 2484 0.998E-02 0.142E+00
RMM: 6 -0.157173698736E+04 0.46519E-01 -0.15966E-02 2554 0.704E-02 0.735E-01
RMM: 7 -0.157171729523E+04 0.19692E-01 -0.69390E-03 2479 0.486E-02 0.641E-01
RMM: 8 -0.157172633709E+04 -0.90419E-02 -0.58009E-03 2559 0.419E-02 0.807E-01
RMM: 9 -0.157171701383E+04 0.93233E-02 -0.40663E-03 2587 0.338E-02 0.444E-01
RMM: 10 -0.157171189975E+04 0.51141E-02 -0.23175E-03 2528 0.294E-02 0.282E-01
RMM: 11 -0.157171199089E+04 -0.91132E-04 -0.15304E-03 2509 0.243E-02 0.232E-01
RMM: 12 -0.157171100332E+04 0.98757E-03 -0.73412E-04 2461 0.179E-02 0.127E-01
RMM: 13 -0.157171073988E+04 0.26344E-03 -0.23342E-04 2368 0.105E-02 0.782E-02
RMM: 14 -0.157171068133E+04 0.58549E-04 -0.82897E-05 2282 0.602E-03 0.485E-02
RMM: 15 -0.157171065370E+04 0.27632E-04 -0.31384E-05 1662 0.352E-03 0.253E-02
RMM: 16 -0.157171065121E+04 0.24854E-05 -0.14201E-05 1378 0.241E-03
768 T= 1505. E= -.14729566E+04 F= -.15717107E+04 E0= -.15716995E+04 EK= 0.55815E+02 SP= 0.43E+02 SK= 0.11E-01
Information: wavefunction orthogonal band 1210 0.8882
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157196568347E+04 -0.25503E+00 -0.17025E+00 2420 0.973E-01 0.714E-01
RMM: 2 -0.157209687098E+04 -0.13119E+00 -0.37631E-01 2854 0.338E-01 0.196E+00
RMM: 3 -0.157214862724E+04 -0.51756E-01 -0.72199E-02 2680 0.147E-01 0.294E+00
RMM: 4 -0.157246445539E+04 -0.31583E+00 -0.63050E-02 2543 0.132E-01 0.429E+00
RMM: 5 -0.157229565256E+04 0.16880E+00 -0.39816E-02 2547 0.108E-01 0.271E+00
RMM: 6 -0.157202122657E+04 0.27443E+00 -0.19430E-02 2498 0.809E-02 0.792E-01
RMM: 7 -0.157201301070E+04 0.82159E-02 -0.80579E-03 2526 0.526E-02 0.663E-01
RMM: 8 -0.157201611875E+04 -0.31081E-02 -0.61781E-03 2560 0.405E-02 0.781E-01
RMM: 9 -0.157200583519E+04 0.10284E-01 -0.32606E-03 2506 0.350E-02 0.305E-01
RMM: 10 -0.157200560877E+04 0.22641E-03 -0.20303E-03 2497 0.285E-02 0.287E-01
RMM: 11 -0.157200600198E+04 -0.39320E-03 -0.13710E-03 2508 0.233E-02 0.205E-01
RMM: 12 -0.157200500815E+04 0.99383E-03 -0.67352E-04 2471 0.164E-02 0.130E-01
RMM: 13 -0.157200462280E+04 0.38534E-03 -0.24563E-04 2391 0.101E-02 0.802E-02
RMM: 14 -0.157200451464E+04 0.10816E-03 -0.87843E-05 2260 0.625E-03 0.425E-02
RMM: 15 -0.157200447871E+04 0.35927E-04 -0.37538E-05 1703 0.373E-03 0.269E-02
RMM: 16 -0.157200447419E+04 0.45224E-05 -0.15351E-05 1379 0.249E-03
769 T= 1508. E= -.14729458E+04 F= -.15720045E+04 E0= -.15719931E+04 EK= 0.55947E+02 SP= 0.43E+02 SK= 0.11E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157210158739E+04 -0.97109E-01 -0.16653E+00 2420 0.968E-01 0.719E-01
RMM: 2 -0.157227533057E+04 -0.17374E+00 -0.36951E-01 2858 0.338E-01 0.223E+00
RMM: 3 -0.157225244564E+04 0.22885E-01 -0.70372E-02 2667 0.146E-01 0.216E+00
RMM: 4 -0.157281168669E+04 -0.55924E+00 -0.62661E-02 2563 0.126E-01 0.559E+00
RMM: 5 -0.157222451783E+04 0.58717E+00 -0.33406E-02 2528 0.103E-01 0.190E+00
RMM: 6 -0.157215171342E+04 0.72804E-01 -0.16371E-02 2516 0.779E-02 0.853E-01
RMM: 7 -0.157214178897E+04 0.99245E-02 -0.71307E-03 2534 0.480E-02 0.394E-01
RMM: 8 -0.157214293772E+04 -0.11488E-02 -0.38367E-03 2516 0.356E-02 0.391E-01
RMM: 9 -0.157214726349E+04 -0.43258E-02 -0.33492E-03 2601 0.310E-02 0.475E-01
RMM: 10 -0.157214725194E+04 0.11551E-04 -0.30678E-03 2688 0.260E-02 0.375E-01
RMM: 11 -0.157214125467E+04 0.59973E-02 -0.18582E-03 2624 0.228E-02 0.234E-01
RMM: 12 -0.157213978477E+04 0.14699E-02 -0.71561E-04 2456 0.174E-02 0.131E-01
RMM: 13 -0.157213952475E+04 0.26002E-03 -0.28028E-04 2405 0.114E-02 0.753E-02
RMM: 14 -0.157213949465E+04 0.30101E-04 -0.99201E-05 2313 0.659E-03 0.546E-02
RMM: 15 -0.157213946170E+04 0.32953E-04 -0.40595E-05 1785 0.409E-03 0.289E-02
RMM: 16 -0.157213945624E+04 0.54594E-05 -0.18808E-05 1462 0.265E-03
770 T= 1507. E= -.14729337E+04 F= -.15721395E+04 E0= -.15721270E+04 EK= 0.55913E+02 SP= 0.43E+02 SK= 0.12E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157223783597E+04 -0.98374E-01 -0.16661E+00 2420 0.957E-01 0.709E-01
RMM: 2 -0.157245696022E+04 -0.21912E+00 -0.39167E-01 2860 0.342E-01 0.254E+00
RMM: 3 -0.157236571833E+04 0.91242E-01 -0.70417E-02 2666 0.146E-01 0.219E+00
RMM: 4 -0.157268806722E+04 -0.32235E+00 -0.65009E-02 2556 0.132E-01 0.478E+00
RMM: 5 -0.157264734014E+04 0.40727E-01 -0.51789E-02 2604 0.119E-01 0.312E+00
RMM: 6 -0.157229118050E+04 0.35616E+00 -0.22264E-02 2491 0.890E-02 0.834E-01
RMM: 7 -0.157228389147E+04 0.72890E-02 -0.89240E-03 2506 0.567E-02 0.618E-01
RMM: 8 -0.157229255103E+04 -0.86596E-02 -0.67667E-03 2599 0.409E-02 0.733E-01
RMM: 9 -0.157228029884E+04 0.12252E-01 -0.38173E-03 2536 0.340E-02 0.369E-01
RMM: 10 -0.157227905596E+04 0.12429E-02 -0.17277E-03 2473 0.264E-02 0.261E-01
RMM: 11 -0.157227838114E+04 0.67481E-03 -0.10928E-03 2476 0.213E-02 0.185E-01
RMM: 12 -0.157227780915E+04 0.57199E-03 -0.51804E-04 2428 0.154E-02 0.102E-01
RMM: 13 -0.157227768980E+04 0.11936E-03 -0.20634E-04 2382 0.982E-03 0.673E-02
RMM: 14 -0.157227764385E+04 0.45947E-04 -0.84050E-05 2265 0.575E-03 0.475E-02
RMM: 15 -0.157227762301E+04 0.20838E-04 -0.35502E-05 1689 0.372E-03 0.241E-02
RMM: 16 -0.157227761873E+04 0.42840E-05 -0.16407E-05 1398 0.255E-03
771 T= 1506. E= -.14729235E+04 F= -.15722776E+04 E0= -.15722628E+04 EK= 0.55875E+02 SP= 0.43E+02 SK= 0.13E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157251120378E+04 -0.23358E+00 -0.16835E+00 2420 0.940E-01 0.680E-01
RMM: 2 -0.157257342665E+04 -0.62223E-01 -0.41679E-01 2894 0.345E-01 0.920E-01
RMM: 3 -0.157309200458E+04 -0.51858E+00 -0.82588E-02 2635 0.155E-01 0.534E+00
RMM: 4 -0.157279701714E+04 0.29499E+00 -0.51562E-02 2498 0.129E-01 0.230E+00
RMM: 5 -0.157277173377E+04 0.25283E-01 -0.26669E-02 2506 0.955E-02 0.281E+00
RMM: 6 -0.157256477308E+04 0.20696E+00 -0.13705E-02 2519 0.653E-02 0.649E-01
RMM: 7 -0.157256485516E+04 -0.82088E-04 -0.74117E-03 2572 0.488E-02 0.651E-01
RMM: 8 -0.157256728808E+04 -0.24329E-02 -0.50486E-03 2544 0.376E-02 0.757E-01
RMM: 9 -0.157255661357E+04 0.10675E-01 -0.23220E-03 2484 0.303E-02 0.325E-01
RMM: 10 -0.157255573315E+04 0.88042E-03 -0.15361E-03 2504 0.247E-02 0.231E-01
RMM: 11 -0.157255556985E+04 0.16329E-03 -0.10029E-03 2500 0.206E-02 0.185E-01
RMM: 12 -0.157255522001E+04 0.34984E-03 -0.45762E-04 2434 0.146E-02 0.103E-01
RMM: 13 -0.157255509375E+04 0.12626E-03 -0.16521E-04 2350 0.871E-03 0.513E-02
RMM: 14 -0.157255507579E+04 0.17956E-04 -0.68133E-05 2090 0.488E-03 0.372E-02
RMM: 15 -0.157255506896E+04 0.68350E-05 -0.26675E-05 1605 0.313E-03
772 T= 1508. E= -.14729264E+04 F= -.15725551E+04 E0= -.15725379E+04 EK= 0.55957E+02 SP= 0.44E+02 SK= 0.14E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157291584243E+04 -0.36077E+00 -0.16797E+00 2420 0.924E-01 0.657E-01
RMM: 2 -0.157307214299E+04 -0.15630E+00 -0.44472E-01 2910 0.348E-01 0.190E+00
RMM: 3 -0.157306909917E+04 0.30438E-02 -0.72203E-02 2696 0.146E-01 0.214E+00
RMM: 4 -0.157346192498E+04 -0.39283E+00 -0.58276E-02 2537 0.127E-01 0.567E+00
RMM: 5 -0.157315848825E+04 0.30344E+00 -0.39957E-02 2561 0.109E-01 0.254E+00
RMM: 6 -0.157297239977E+04 0.18609E+00 -0.15918E-02 2482 0.805E-02 0.713E-01
RMM: 7 -0.157296627715E+04 0.61226E-02 -0.80720E-03 2572 0.495E-02 0.411E-01
RMM: 8 -0.157297925231E+04 -0.12975E-01 -0.52989E-03 2566 0.380E-02 0.631E-01
RMM: 9 -0.157296785711E+04 0.11395E-01 -0.33108E-03 2546 0.309E-02 0.383E-01
RMM: 10 -0.157296368705E+04 0.41701E-02 -0.15365E-03 2469 0.249E-02 0.223E-01
RMM: 11 -0.157296357026E+04 0.11679E-03 -0.10572E-03 2504 0.203E-02 0.191E-01
RMM: 12 -0.157296298991E+04 0.58035E-03 -0.48909E-04 2437 0.149E-02 0.959E-02
RMM: 13 -0.157296286612E+04 0.12379E-03 -0.16421E-04 2347 0.893E-03 0.417E-02
RMM: 14 -0.157296287262E+04 -0.65071E-05 -0.66763E-05 2098 0.468E-03
773 T= 1514. E= -.14729355E+04 F= -.15729629E+04 E0= -.15729452E+04 EK= 0.56154E+02 SP= 0.44E+02 SK= 0.15E-01
Information: wavefunction orthogonal band 1207 0.8830
Information: wavefunction orthogonal band 1210 0.8869
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157333039802E+04 -0.36753E+00 -0.15939E+00 2420 0.904E-01 0.645E-01
RMM: 2 -0.157342532580E+04 -0.94928E-01 -0.40214E-01 2904 0.339E-01 0.180E+00
RMM: 3 -0.157355720351E+04 -0.13188E+00 -0.69905E-02 2664 0.146E-01 0.329E+00
RMM: 4 -0.157348708910E+04 0.70114E-01 -0.33881E-02 2551 0.107E-01 0.172E+00
RMM: 5 -0.157350589199E+04 -0.18803E-01 -0.18926E-02 2577 0.731E-02 0.251E+00
RMM: 6 -0.157338207490E+04 0.12382E+00 -0.13550E-02 2552 0.646E-02 0.784E-01
RMM: 7 -0.157337403396E+04 0.80409E-02 -0.40148E-03 2450 0.423E-02 0.376E-01
RMM: 8 -0.157337960186E+04 -0.55679E-02 -0.30109E-03 2553 0.307E-02 0.402E-01
RMM: 9 -0.157338363292E+04 -0.40311E-02 -0.34696E-03 2709 0.271E-02 0.475E-01
RMM: 10 -0.157337347917E+04 0.10154E-01 -0.19091E-03 2585 0.248E-02 0.193E-01
RMM: 11 -0.157337430967E+04 -0.83050E-03 -0.11988E-03 2563 0.201E-02 0.213E-01
RMM: 12 -0.157337294155E+04 0.13681E-02 -0.48072E-04 2459 0.143E-02 0.841E-02
RMM: 13 -0.157337283436E+04 0.10718E-03 -0.13684E-04 2325 0.804E-03 0.419E-02
RMM: 14 -0.157337282851E+04 0.58565E-05 -0.42951E-05 1817 0.412E-03
774 T= 1519. E= -.14729524E+04 F= -.15733728E+04 E0= -.15733560E+04 EK= 0.56333E+02 SP= 0.44E+02 SK= 0.18E-01
Information: wavefunction orthogonal band 1208 0.8931
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157361059097E+04 -0.23776E+00 -0.15834E+00 2420 0.894E-01 0.660E-01
RMM: 2 -0.157371067950E+04 -0.10009E+00 -0.38978E-01 2903 0.337E-01 0.123E+00
RMM: 3 -0.157396112687E+04 -0.25045E+00 -0.72959E-02 2682 0.145E-01 0.382E+00
RMM: 4 -0.157383395842E+04 0.12717E+00 -0.50177E-02 2524 0.122E-01 0.255E+00
RMM: 5 -0.157404935262E+04 -0.21539E+00 -0.45551E-02 2584 0.110E-01 0.455E+00
RMM: 6 -0.157367558583E+04 0.37377E+00 -0.27579E-02 2553 0.941E-02 0.104E+00
RMM: 7 -0.157365867768E+04 0.16908E-01 -0.90995E-03 2486 0.607E-02 0.478E-01
RMM: 8 -0.157366393057E+04 -0.52529E-02 -0.69167E-03 2615 0.392E-02 0.586E-01
RMM: 9 -0.157365369619E+04 0.10234E-01 -0.31755E-03 2485 0.331E-02 0.334E-01
RMM: 10 -0.157365179726E+04 0.18989E-02 -0.15126E-03 2452 0.258E-02 0.219E-01
RMM: 11 -0.157365235400E+04 -0.55674E-03 -0.13226E-03 2548 0.214E-02 0.215E-01
RMM: 12 -0.157365116088E+04 0.11931E-02 -0.59834E-04 2465 0.161E-02 0.116E-01
RMM: 13 -0.157365094370E+04 0.21718E-03 -0.20526E-04 2393 0.966E-03 0.706E-02
RMM: 14 -0.157365088486E+04 0.58841E-04 -0.77120E-05 2273 0.567E-03 0.379E-02
RMM: 15 -0.157365087619E+04 0.86756E-05 -0.33776E-05 1658 0.346E-03
775 T= 1520. E= -.14729472E+04 F= -.15736509E+04 E0= -.15736340E+04 EK= 0.56385E+02 SP= 0.44E+02 SK= 0.21E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157383406489E+04 -0.18318E+00 -0.15608E+00 2420 0.885E-01 0.624E-01
RMM: 2 -0.157393451747E+04 -0.10045E+00 -0.38581E-01 2898 0.333E-01 0.185E+00
RMM: 3 -0.157405559453E+04 -0.12108E+00 -0.67724E-02 2648 0.144E-01 0.320E+00
RMM: 4 -0.157397505647E+04 0.80538E-01 -0.39828E-02 2532 0.114E-01 0.261E+00
RMM: 5 -0.157415762371E+04 -0.18257E+00 -0.32527E-02 2569 0.957E-02 0.309E+00
RMM: 6 -0.157389221939E+04 0.26540E+00 -0.14052E-02 2490 0.703E-02 0.898E-01
RMM: 7 -0.157387509725E+04 0.17122E-01 -0.46436E-03 2468 0.462E-02 0.379E-01
RMM: 8 -0.157390091113E+04 -0.25814E-01 -0.57214E-03 2626 0.365E-02 0.684E-01
RMM: 9 -0.157387691151E+04 0.24000E-01 -0.40989E-03 2635 0.315E-02 0.285E-01
RMM: 10 -0.157387529478E+04 0.16167E-02 -0.17877E-03 2519 0.254E-02 0.210E-01
RMM: 11 -0.157387560833E+04 -0.31355E-03 -0.11129E-03 2521 0.197E-02 0.191E-01
RMM: 12 -0.157387423854E+04 0.13698E-02 -0.47182E-04 2450 0.141E-02 0.108E-01
RMM: 13 -0.157387406700E+04 0.17154E-03 -0.16374E-04 2366 0.875E-03 0.602E-02
RMM: 14 -0.157387403921E+04 0.27788E-04 -0.57322E-05 2021 0.485E-03 0.415E-02
RMM: 15 -0.157387401594E+04 0.23278E-04 -0.26599E-05 1572 0.308E-03 0.217E-02
RMM: 16 -0.157387401464E+04 0.12971E-05 -0.10672E-05 1370 0.209E-03
776 T= 1519. E= -.14729366E+04 F= -.15738740E+04 E0= -.15738556E+04 EK= 0.56368E+02 SP= 0.45E+02 SK= 0.24E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157414943739E+04 -0.27542E+00 -0.15039E+00 2421 0.852E-01 0.600E-01
RMM: 2 -0.157423872859E+04 -0.89291E-01 -0.41044E-01 2929 0.327E-01 0.135E+00
RMM: 3 -0.157434162100E+04 -0.10289E+00 -0.64288E-02 2647 0.140E-01 0.242E+00
RMM: 4 -0.157431427559E+04 0.27345E-01 -0.41023E-02 2607 0.105E-01 0.140E+00
RMM: 5 -0.157441774377E+04 -0.10347E+00 -0.20806E-02 2525 0.756E-02 0.386E+00
RMM: 6 -0.157420167813E+04 0.21607E+00 -0.13723E-02 2531 0.682E-02 0.762E-01
RMM: 7 -0.157419566951E+04 0.60086E-02 -0.61871E-03 2492 0.505E-02 0.469E-01
RMM: 8 -0.157420302903E+04 -0.73595E-02 -0.46007E-03 2579 0.342E-02 0.663E-01
RMM: 9 -0.157419274255E+04 0.10286E-01 -0.24916E-03 2508 0.300E-02 0.266E-01
RMM: 10 -0.157419209476E+04 0.64779E-03 -0.13344E-03 2462 0.245E-02 0.195E-01
RMM: 11 -0.157419217626E+04 -0.81502E-04 -0.86956E-04 2476 0.193E-02 0.170E-01
RMM: 12 -0.157419182165E+04 0.35461E-03 -0.37022E-04 2424 0.131E-02 0.965E-02
RMM: 13 -0.157419169084E+04 0.13081E-03 -0.15026E-04 2357 0.786E-03 0.620E-02
RMM: 14 -0.157419163486E+04 0.55982E-04 -0.56057E-05 1958 0.470E-03 0.329E-02
RMM: 15 -0.157419162609E+04 0.87657E-05 -0.23843E-05 1557 0.296E-03
777 T= 1521. E= -.14729400E+04 F= -.15741916E+04 E0= -.15741720E+04 EK= 0.56414E+02 SP= 0.45E+02 SK= 0.27E-01
Information: wavefunction orthogonal band 1208 0.8743
Information: wavefunction orthogonal band 1210 0.8926
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157452081178E+04 -0.32918E+00 -0.13757E+00 2421 0.810E-01 0.583E-01
RMM: 2 -0.157455946635E+04 -0.38655E-01 -0.37661E-01 2951 0.312E-01 0.590E-01
RMM: 3 -0.157508807038E+04 -0.52860E+00 -0.76261E-02 2567 0.154E-01 0.572E+00
RMM: 4 -0.157472410066E+04 0.36397E+00 -0.43334E-02 2485 0.119E-01 0.190E+00
RMM: 5 -0.157468779969E+04 0.36301E-01 -0.19631E-02 2526 0.842E-02 0.229E+00
RMM: 6 -0.157456845732E+04 0.11934E+00 -0.93386E-03 2510 0.553E-02 0.648E-01
RMM: 7 -0.157456514621E+04 0.33111E-02 -0.55511E-03 2516 0.454E-02 0.518E-01
RMM: 8 -0.157457042322E+04 -0.52770E-02 -0.40267E-03 2563 0.332E-02 0.660E-01
RMM: 9 -0.157456053891E+04 0.98843E-02 -0.18353E-03 2483 0.269E-02 0.229E-01
RMM: 10 -0.157456039065E+04 0.14827E-03 -0.10942E-03 2491 0.213E-02 0.213E-01
RMM: 11 -0.157456047402E+04 -0.83374E-04 -0.80689E-04 2513 0.180E-02 0.180E-01
RMM: 12 -0.157456003607E+04 0.43795E-03 -0.41640E-04 2444 0.138E-02 0.914E-02
RMM: 13 -0.157455994816E+04 0.87909E-04 -0.13569E-04 2325 0.768E-03 0.468E-02
RMM: 14 -0.157455992699E+04 0.21171E-04 -0.60925E-05 1977 0.427E-03 0.299E-02
RMM: 15 -0.157455991716E+04 0.98321E-05 -0.18247E-05 1464 0.259E-03
778 T= 1522. E= -.14729634E+04 F= -.15745599E+04 E0= -.15745391E+04 EK= 0.56471E+02 SP= 0.45E+02 SK= 0.31E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157465357323E+04 -0.93646E-01 -0.13789E+00 2421 0.816E-01 0.587E-01
RMM: 2 -0.157484848973E+04 -0.19492E+00 -0.37667E-01 2911 0.317E-01 0.274E+00
RMM: 3 -0.157474907769E+04 0.99412E-01 -0.59657E-02 2632 0.138E-01 0.190E+00
RMM: 4 -0.157508329195E+04 -0.33421E+00 -0.50774E-02 2663 0.109E-01 0.314E+00
RMM: 5 -0.157480905336E+04 0.27424E+00 -0.28726E-02 2528 0.901E-02 0.257E+00
RMM: 6 -0.157469814577E+04 0.11091E+00 -0.15159E-02 2518 0.736E-02 0.534E-01
RMM: 7 -0.157469607560E+04 0.20702E-02 -0.76639E-03 2627 0.448E-02 0.379E-01
RMM: 8 -0.157471073832E+04 -0.14663E-01 -0.54120E-03 2624 0.339E-02 0.603E-01
RMM: 9 -0.157469399828E+04 0.16740E-01 -0.29992E-03 2553 0.294E-02 0.272E-01
RMM: 10 -0.157469257484E+04 0.14234E-02 -0.11581E-03 2450 0.224E-02 0.179E-01
RMM: 11 -0.157469239956E+04 0.17528E-03 -0.80268E-04 2489 0.175E-02 0.169E-01
RMM: 12 -0.157469199377E+04 0.40579E-03 -0.34415E-04 2424 0.127E-02 0.821E-02
RMM: 13 -0.157469189364E+04 0.10012E-03 -0.12407E-04 2325 0.737E-03 0.558E-02
RMM: 14 -0.157469186931E+04 0.24333E-04 -0.45871E-05 1827 0.423E-03 0.358E-02
RMM: 15 -0.157469185921E+04 0.10098E-04 -0.19589E-05 1462 0.281E-03 0.291E-02
RMM: 16 -0.157469185087E+04 0.83397E-05 -0.90018E-06 1370 0.194E-03
779 T= 1517. E= -.14729807E+04 F= -.15746919E+04 E0= -.15746681E+04 EK= 0.56277E+02 SP= 0.45E+02 SK= 0.35E-01
Information: wavefunction orthogonal band 1203 0.8962
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157435952004E+04 0.33234E+00 -0.14493E+00 2420 0.843E-01 0.620E-01
RMM: 2 -0.157439547136E+04 -0.35951E-01 -0.36726E-01 2913 0.322E-01 0.512E-01
RMM: 3 -0.157503013736E+04 -0.63467E+00 -0.82892E-02 2564 0.161E-01 0.653E+00
RMM: 4 -0.157453199634E+04 0.49814E+00 -0.44101E-02 2475 0.123E-01 0.176E+00
RMM: 5 -0.157444898000E+04 0.83016E-01 -0.19549E-02 2510 0.879E-02 0.146E+00
RMM: 6 -0.157443847516E+04 0.10505E-01 -0.10411E-02 2621 0.518E-02 0.110E+00
RMM: 7 -0.157440060982E+04 0.37865E-01 -0.53103E-03 2499 0.430E-02 0.439E-01
RMM: 8 -0.157439956401E+04 0.10458E-02 -0.22532E-03 2450 0.307E-02 0.325E-01
RMM: 9 -0.157440396135E+04 -0.43973E-02 -0.20416E-03 2552 0.254E-02 0.476E-01
RMM: 10 -0.157439892248E+04 0.50389E-02 -0.13109E-03 2532 0.205E-02 0.254E-01
RMM: 11 -0.157439850727E+04 0.41520E-03 -0.10259E-03 2557 0.198E-02 0.208E-01
RMM: 12 -0.157439810385E+04 0.40342E-03 -0.49806E-04 2458 0.150E-02 0.106E-01
RMM: 13 -0.157439790717E+04 0.19667E-03 -0.18330E-04 2367 0.909E-03 0.591E-02
RMM: 14 -0.157439787636E+04 0.30809E-04 -0.66822E-05 2125 0.490E-03 0.333E-02
RMM: 15 -0.157439785709E+04 0.19270E-04 -0.27480E-05 1622 0.299E-03 0.242E-02
RMM: 16 -0.157439784713E+04 0.99643E-05 -0.96908E-06 1369 0.196E-03
780 T= 1501. E= -.14729694E+04 F= -.15743978E+04 E0= -.15743713E+04 EK= 0.55673E+02 SP= 0.46E+02 SK= 0.37E-01
Information: wavefunction orthogonal band 1210 0.8994
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157379685099E+04 0.60101E+00 -0.14495E+00 2420 0.849E-01 0.609E-01
RMM: 2 -0.157388421750E+04 -0.87367E-01 -0.36575E-01 2888 0.323E-01 0.131E+00
RMM: 3 -0.157396560079E+04 -0.81383E-01 -0.61486E-02 2692 0.136E-01 0.233E+00
RMM: 4 -0.157399152985E+04 -0.25929E-01 -0.37108E-02 2495 0.109E-01 0.305E+00
RMM: 5 -0.157403682562E+04 -0.45296E-01 -0.22588E-02 2546 0.838E-02 0.279E+00
RMM: 6 -0.157384754917E+04 0.18928E+00 -0.12130E-02 2500 0.656E-02 0.753E-01
RMM: 7 -0.157383665642E+04 0.10893E-01 -0.48774E-03 2460 0.461E-02 0.425E-01
RMM: 8 -0.157385261594E+04 -0.15960E-01 -0.53572E-03 2622 0.361E-02 0.730E-01
RMM: 9 -0.157383704487E+04 0.15571E-01 -0.33593E-03 2582 0.313E-02 0.298E-01
RMM: 10 -0.157383604382E+04 0.10010E-02 -0.18417E-03 2539 0.247E-02 0.222E-01
RMM: 11 -0.157383508966E+04 0.95417E-03 -0.10184E-03 2486 0.200E-02 0.205E-01
RMM: 12 -0.157383453741E+04 0.55225E-03 -0.45085E-04 2424 0.146E-02 0.872E-02
RMM: 13 -0.157383443442E+04 0.10299E-03 -0.13926E-04 2334 0.808E-03 0.530E-02
RMM: 14 -0.157383439704E+04 0.37377E-04 -0.56334E-05 2000 0.458E-03 0.317E-02
RMM: 15 -0.157383438976E+04 0.72847E-05 -0.23211E-05 1530 0.305E-03
781 T= 1477. E= -.14729554E+04 F= -.15738344E+04 E0= -.15738090E+04 EK= 0.54806E+02 SP= 0.46E+02 SK= 0.35E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157329826375E+04 0.53613E+00 -0.13925E+00 2420 0.837E-01 0.570E-01
RMM: 2 -0.157360167458E+04 -0.30341E+00 -0.37430E-01 2884 0.322E-01 0.345E+00
RMM: 3 -0.157336032023E+04 0.24135E+00 -0.61375E-02 2594 0.142E-01 0.136E+00
RMM: 4 -0.157388563606E+04 -0.52532E+00 -0.55291E-02 2602 0.118E-01 0.454E+00
RMM: 5 -0.157340914263E+04 0.47649E+00 -0.32804E-02 2521 0.997E-02 0.167E+00
RMM: 6 -0.157333832173E+04 0.70821E-01 -0.11197E-02 2462 0.679E-02 0.460E-01
RMM: 7 -0.157334303758E+04 -0.47158E-02 -0.60647E-03 2613 0.414E-02 0.494E-01
RMM: 8 -0.157335300781E+04 -0.99702E-02 -0.49867E-03 2607 0.339E-02 0.646E-01
RMM: 9 -0.157333626009E+04 0.16748E-01 -0.26464E-03 2525 0.300E-02 0.222E-01
RMM: 10 -0.157333604997E+04 0.21012E-03 -0.12355E-03 2454 0.229E-02 0.167E-01
RMM: 11 -0.157333595516E+04 0.94815E-04 -0.63373E-04 2445 0.164E-02 0.128E-01
RMM: 12 -0.157333560103E+04 0.35413E-03 -0.27836E-04 2457 0.107E-02 0.769E-02
RMM: 13 -0.157333547869E+04 0.12234E-03 -0.87608E-05 2300 0.611E-03 0.387E-02
RMM: 14 -0.157333545911E+04 0.19577E-04 -0.42649E-05 1743 0.361E-03 0.327E-02
RMM: 15 -0.157333544810E+04 0.11008E-04 -0.15928E-05 1394 0.251E-03 0.229E-02
RMM: 16 -0.157333544300E+04 0.51029E-05 -0.84476E-06 1371 0.181E-03
782 T= 1456. E= -.14729403E+04 F= -.15733354E+04 E0= -.15733160E+04 EK= 0.54029E+02 SP= 0.46E+02 SK= 0.28E-01
Information: wavefunction orthogonal band 1208 0.8805
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157315255562E+04 0.18289E+00 -0.13669E+00 2420 0.829E-01 0.588E-01
RMM: 2 -0.157320067472E+04 -0.48119E-01 -0.35788E-01 2911 0.314E-01 0.826E-01
RMM: 3 -0.157357018534E+04 -0.36951E+00 -0.64406E-02 2606 0.140E-01 0.424E+00
RMM: 4 -0.157341904181E+04 0.15114E+00 -0.38550E-02 2482 0.114E-01 0.362E+00
RMM: 5 -0.157324874283E+04 0.17030E+00 -0.19498E-02 2496 0.849E-02 0.127E+00
RMM: 6 -0.157321113834E+04 0.37604E-01 -0.11020E-02 2561 0.580E-02 0.636E-01
RMM: 7 -0.157319221988E+04 0.18918E-01 -0.42260E-03 2469 0.390E-02 0.355E-01
RMM: 8 -0.157319291965E+04 -0.69977E-03 -0.23677E-03 2540 0.281E-02 0.328E-01
RMM: 9 -0.157319476626E+04 -0.18466E-02 -0.19126E-03 2568 0.228E-02 0.437E-01
RMM: 10 -0.157319035423E+04 0.44120E-02 -0.11817E-03 2524 0.200E-02 0.198E-01
RMM: 11 -0.157319022497E+04 0.12926E-03 -0.76933E-04 2504 0.180E-02 0.160E-01
RMM: 12 -0.157318999894E+04 0.22603E-03 -0.35801E-04 2425 0.129E-02 0.955E-02
RMM: 13 -0.157318990754E+04 0.91394E-04 -0.12187E-04 2319 0.767E-03 0.415E-02
RMM: 14 -0.157318989090E+04 0.16642E-04 -0.41404E-05 1756 0.405E-03 0.234E-02
RMM: 15 -0.157318989015E+04 0.75360E-06 -0.16065E-05 1390 0.251E-03
783 T= 1446. E= -.14729328E+04 F= -.15731899E+04 E0= -.15731777E+04 EK= 0.53639E+02 SP= 0.47E+02 SK= 0.20E-01
Information: wavefunction orthogonal band 1205 0.8996
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157344913663E+04 -0.25925E+00 -0.13881E+00 2420 0.843E-01 0.594E-01
RMM: 2 -0.157353882442E+04 -0.89688E-01 -0.35092E-01 2888 0.317E-01 0.132E+00
RMM: 3 -0.157361321404E+04 -0.74390E-01 -0.58332E-02 2711 0.131E-01 0.275E+00
RMM: 4 -0.157362712957E+04 -0.13916E-01 -0.42725E-02 2546 0.110E-01 0.199E+00
RMM: 5 -0.157364698708E+04 -0.19858E-01 -0.24391E-02 2506 0.889E-02 0.248E+00
RMM: 6 -0.157350312815E+04 0.14386E+00 -0.10640E-02 2482 0.590E-02 0.874E-01
RMM: 7 -0.157348721782E+04 0.15910E-01 -0.48249E-03 2498 0.436E-02 0.338E-01
RMM: 8 -0.157348813378E+04 -0.91596E-03 -0.24237E-03 2480 0.299E-02 0.378E-01
RMM: 9 -0.157349046060E+04 -0.23268E-02 -0.21335E-03 2564 0.255E-02 0.446E-01
RMM: 10 -0.157348686352E+04 0.35971E-02 -0.15497E-03 2572 0.217E-02 0.239E-01
RMM: 11 -0.157348576386E+04 0.10997E-02 -0.82291E-04 2477 0.188E-02 0.139E-01
RMM: 12 -0.157348557157E+04 0.19229E-03 -0.31231E-04 2409 0.125E-02 0.653E-02
RMM: 13 -0.157348551366E+04 0.57907E-04 -0.91486E-05 2300 0.636E-03 0.389E-02
RMM: 14 -0.157348549493E+04 0.18734E-04 -0.34460E-05 1686 0.348E-03 0.256E-02
RMM: 15 -0.157348548250E+04 0.12433E-04 -0.14046E-05 1379 0.235E-03 0.193E-02
RMM: 16 -0.157348547869E+04 0.38082E-05 -0.79502E-06 1371 0.179E-03
784 T= 1448. E= -.14729397E+04 F= -.15734855E+04 E0= -.15734786E+04 EK= 0.53725E+02 SP= 0.47E+02 SK= 0.13E-01
Information: wavefunction orthogonal band 1209 0.8903
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157412948802E+04 -0.64401E+00 -0.14273E+00 2420 0.864E-01 0.628E-01
RMM: 2 -0.157420486005E+04 -0.75372E-01 -0.33700E-01 2878 0.322E-01 0.131E+00
RMM: 3 -0.157436369526E+04 -0.15884E+00 -0.63136E-02 2663 0.137E-01 0.316E+00
RMM: 4 -0.157453879528E+04 -0.17510E+00 -0.48545E-02 2518 0.120E-01 0.416E+00
RMM: 5 -0.157430024308E+04 0.23855E+00 -0.28852E-02 2511 0.969E-02 0.177E+00
RMM: 6 -0.157416801546E+04 0.13223E+00 -0.11064E-02 2468 0.646E-02 0.480E-01
RMM: 7 -0.157416708649E+04 0.92897E-03 -0.57760E-03 2525 0.443E-02 0.460E-01
RMM: 8 -0.157416782575E+04 -0.73926E-03 -0.27908E-03 2466 0.321E-02 0.396E-01
RMM: 9 -0.157417011228E+04 -0.22865E-02 -0.23235E-03 2569 0.254E-02 0.439E-01
RMM: 10 -0.157416505448E+04 0.50578E-02 -0.17358E-03 2574 0.235E-02 0.243E-01
RMM: 11 -0.157416461406E+04 0.44043E-03 -0.86113E-04 2490 0.189E-02 0.166E-01
RMM: 12 -0.157416422845E+04 0.38560E-03 -0.38138E-04 2428 0.132E-02 0.909E-02
RMM: 13 -0.157416410658E+04 0.12188E-03 -0.12972E-04 2323 0.770E-03 0.423E-02
RMM: 14 -0.157416409339E+04 0.13181E-04 -0.44800E-05 1804 0.409E-03 0.294E-02
RMM: 15 -0.157416408105E+04 0.12344E-04 -0.19488E-05 1459 0.269E-03 0.199E-02
RMM: 16 -0.157416407876E+04 0.22895E-05 -0.97988E-06 1372 0.199E-03
785 T= 1462. E= -.14729527E+04 F= -.15741641E+04 E0= -.15741596E+04 EK= 0.54233E+02 SP= 0.47E+02 SK= 0.77E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157507106952E+04 -0.90699E+00 -0.14149E+00 2420 0.849E-01 0.602E-01
RMM: 2 -0.157513070209E+04 -0.59633E-01 -0.35786E-01 2898 0.322E-01 0.934E-01
RMM: 3 -0.157541833891E+04 -0.28764E+00 -0.66451E-02 2641 0.140E-01 0.387E+00
RMM: 4 -0.157539974902E+04 0.18590E-01 -0.41756E-02 2503 0.115E-01 0.311E+00
RMM: 5 -0.157525717208E+04 0.14258E+00 -0.24705E-02 2497 0.900E-02 0.228E+00
RMM: 6 -0.157511118923E+04 0.14598E+00 -0.12259E-02 2483 0.668E-02 0.441E-01
RMM: 7 -0.157511659378E+04 -0.54046E-02 -0.62881E-03 2586 0.432E-02 0.479E-01
RMM: 8 -0.157511694940E+04 -0.35561E-03 -0.42693E-03 2560 0.321E-02 0.604E-01
RMM: 9 -0.157510834230E+04 0.86071E-02 -0.21544E-03 2500 0.278E-02 0.241E-01
RMM: 10 -0.157510814903E+04 0.19327E-03 -0.12437E-03 2487 0.222E-02 0.207E-01
RMM: 11 -0.157510774950E+04 0.39953E-03 -0.68007E-04 2444 0.174E-02 0.136E-01
RMM: 12 -0.157510763162E+04 0.11788E-03 -0.30255E-04 2425 0.117E-02 0.975E-02
RMM: 13 -0.157510748550E+04 0.14612E-03 -0.12091E-04 2344 0.714E-03 0.510E-02
RMM: 14 -0.157510746934E+04 0.16166E-04 -0.51993E-05 1894 0.444E-03 0.376E-02
RMM: 15 -0.157510745566E+04 0.13670E-04 -0.24454E-05 1578 0.304E-03 0.230E-02
RMM: 16 -0.157510745099E+04 0.46698E-05 -0.10585E-05 1371 0.208E-03
786 T= 1483. E= -.14729761E+04 F= -.15751075E+04 E0= -.15751026E+04 EK= 0.55028E+02 SP= 0.47E+02 SK= 0.53E-02
Information: wavefunction orthogonal band 1208 0.8988
Information: wavefunction orthogonal band 1210 0.8969
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157602509051E+04 -0.91763E+00 -0.13593E+00 2420 0.825E-01 0.575E-01
RMM: 2 -0.157624544143E+04 -0.22035E+00 -0.35219E-01 2881 0.321E-01 0.265E+00
RMM: 3 -0.157609579720E+04 0.14964E+00 -0.59250E-02 2628 0.136E-01 0.153E+00
RMM: 4 -0.157654231593E+04 -0.44652E+00 -0.50542E-02 2597 0.112E-01 0.439E+00
RMM: 5 -0.157619310203E+04 0.34921E+00 -0.36029E-02 2557 0.102E-01 0.207E+00
RMM: 6 -0.157606478090E+04 0.12832E+00 -0.13565E-02 2469 0.738E-02 0.428E-01
RMM: 7 -0.157607310115E+04 -0.83203E-02 -0.80659E-03 2616 0.437E-02 0.560E-01
RMM: 8 -0.157606924012E+04 0.38610E-02 -0.51528E-03 2569 0.352E-02 0.503E-01
RMM: 9 -0.157606100041E+04 0.82397E-02 -0.21335E-03 2470 0.283E-02 0.210E-01
RMM: 10 -0.157606079412E+04 0.20628E-03 -0.11471E-03 2450 0.220E-02 0.175E-01
RMM: 11 -0.157606050212E+04 0.29201E-03 -0.62178E-04 2460 0.163E-02 0.141E-01
RMM: 12 -0.157606030286E+04 0.19926E-03 -0.25787E-04 2407 0.109E-02 0.892E-02
RMM: 13 -0.157606021607E+04 0.86794E-04 -0.10155E-04 2312 0.688E-03 0.421E-02
RMM: 14 -0.157606020411E+04 0.11959E-04 -0.45913E-05 1783 0.400E-03 0.289E-02
RMM: 15 -0.157606019726E+04 0.68486E-05 -0.17646E-05 1441 0.264E-03
787 T= 1505. E= -.14729973E+04 F= -.15760602E+04 E0= -.15760520E+04 EK= 0.55847E+02 SP= 0.47E+02 SK= 0.48E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157672612625E+04 -0.66592E+00 -0.14145E+00 2420 0.851E-01 0.631E-01
RMM: 2 -0.157688053113E+04 -0.15440E+00 -0.34416E-01 2882 0.324E-01 0.206E+00
RMM: 3 -0.157683011680E+04 0.50414E-01 -0.61816E-02 2651 0.137E-01 0.174E+00
RMM: 4 -0.157686946131E+04 -0.39345E-01 -0.30225E-02 2534 0.981E-02 0.230E+00
RMM: 5 -0.157687892795E+04 -0.94666E-02 -0.16436E-02 2540 0.700E-02 0.236E+00
RMM: 6 -0.157677118700E+04 0.10774E+00 -0.99058E-03 2509 0.588E-02 0.683E-01
RMM: 7 -0.157676519677E+04 0.59902E-02 -0.46035E-03 2487 0.419E-02 0.452E-01
RMM: 8 -0.157678441342E+04 -0.19217E-01 -0.66135E-03 2718 0.368E-02 0.668E-01
RMM: 9 -0.157676239427E+04 0.22019E-01 -0.39358E-03 2635 0.313E-02 0.233E-01
RMM: 10 -0.157676124408E+04 0.11502E-02 -0.15034E-03 2475 0.248E-02 0.200E-01
RMM: 11 -0.157676101881E+04 0.22527E-03 -0.83150E-04 2475 0.182E-02 0.151E-01
RMM: 12 -0.157676067901E+04 0.33980E-03 -0.32202E-04 2414 0.122E-02 0.851E-02
RMM: 13 -0.157676058206E+04 0.96956E-04 -0.11448E-04 2325 0.710E-03 0.463E-02
RMM: 14 -0.157676057669E+04 0.53696E-05 -0.51253E-05 1875 0.412E-03
788 T= 1521. E= -.14730069E+04 F= -.15767606E+04 E0= -.15767502E+04 EK= 0.56419E+02 SP= 0.47E+02 SK= 0.59E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157705504821E+04 -0.29447E+00 -0.14741E+00 2420 0.865E-01 0.661E-01
RMM: 2 -0.157710649433E+04 -0.51446E-01 -0.36781E-01 2902 0.330E-01 0.743E-01
RMM: 3 -0.157761188560E+04 -0.50539E+00 -0.86243E-02 2589 0.157E-01 0.427E+00
RMM: 4 -0.157727707441E+04 0.33481E+00 -0.49387E-02 2500 0.125E-01 0.336E+00
RMM: 5 -0.157737084396E+04 -0.93770E-01 -0.35205E-02 2540 0.108E-01 0.303E+00
RMM: 6 -0.157710292073E+04 0.26792E+00 -0.13171E-02 2473 0.699E-02 0.724E-01
RMM: 7 -0.157709731338E+04 0.56074E-02 -0.81437E-03 2542 0.517E-02 0.443E-01
RMM: 8 -0.157710656910E+04 -0.92557E-02 -0.54697E-03 2577 0.374E-02 0.739E-01
RMM: 9 -0.157709364044E+04 0.12929E-01 -0.26325E-03 2501 0.303E-02 0.276E-01
RMM: 10 -0.157709289964E+04 0.74080E-03 -0.14857E-03 2486 0.243E-02 0.203E-01
RMM: 11 -0.157709275903E+04 0.14060E-03 -0.87625E-04 2459 0.195E-02 0.149E-01
RMM: 12 -0.157709248229E+04 0.27675E-03 -0.40640E-04 2428 0.137E-02 0.893E-02
RMM: 13 -0.157709239540E+04 0.86894E-04 -0.14075E-04 2359 0.753E-03 0.568E-02
RMM: 14 -0.157709235764E+04 0.37752E-04 -0.58510E-05 1969 0.460E-03 0.281E-02
RMM: 15 -0.157709235687E+04 0.77208E-06 -0.24818E-05 1573 0.282E-03
789 T= 1526. E= -.14730077E+04 F= -.15770924E+04 E0= -.15770857E+04 EK= 0.56612E+02 SP= 0.47E+02 SK= 0.80E-02
Information: wavefunction orthogonal band 1210 0.8597
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157700358104E+04 0.88777E-01 -0.15306E+00 2423 0.861E-01 0.625E-01
RMM: 2 -0.157709046462E+04 -0.86884E-01 -0.41718E-01 2918 0.336E-01 0.154E+00
RMM: 3 -0.157723537616E+04 -0.14491E+00 -0.69753E-02 2607 0.147E-01 0.278E+00
RMM: 4 -0.157738889471E+04 -0.15352E+00 -0.59095E-02 2667 0.112E-01 0.236E+00
RMM: 5 -0.157727889406E+04 0.11000E+00 -0.30197E-02 2529 0.926E-02 0.357E+00
RMM: 6 -0.157705551013E+04 0.22338E+00 -0.19571E-02 2554 0.801E-02 0.669E-01
RMM: 7 -0.157704931009E+04 0.62000E-02 -0.85340E-03 2569 0.533E-02 0.360E-01
RMM: 8 -0.157705842165E+04 -0.91116E-02 -0.45032E-03 2560 0.350E-02 0.649E-01
RMM: 9 -0.157704838342E+04 0.10038E-01 -0.25098E-03 2504 0.287E-02 0.304E-01
RMM: 10 -0.157704760121E+04 0.78220E-03 -0.13150E-03 2473 0.235E-02 0.218E-01
RMM: 11 -0.157704739292E+04 0.20830E-03 -0.80303E-04 2477 0.183E-02 0.190E-01
RMM: 12 -0.157704675770E+04 0.63522E-03 -0.39346E-04 2450 0.133E-02 0.839E-02
RMM: 13 -0.157704666482E+04 0.92877E-04 -0.13259E-04 2338 0.792E-03 0.492E-02
RMM: 14 -0.157704665339E+04 0.11426E-04 -0.51977E-05 1903 0.439E-03 0.340E-02
RMM: 15 -0.157704663607E+04 0.17326E-04 -0.21426E-05 1497 0.287E-03 0.186E-02
RMM: 16 -0.157704663482E+04 0.12491E-05 -0.10472E-05 1371 0.197E-03
790 T= 1520. E= -.14730057E+04 F= -.15770466E+04 E0= -.15770483E+04 EK= 0.56405E+02 SP= 0.48E+02 SK= 0.10E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157663839625E+04 0.40824E+00 -0.15904E+00 2425 0.874E-01 0.626E-01
RMM: 2 -0.157671423570E+04 -0.75839E-01 -0.44516E-01 2945 0.341E-01 0.133E+00
RMM: 3 -0.157689165428E+04 -0.17742E+00 -0.66140E-02 2626 0.144E-01 0.333E+00
RMM: 4 -0.157678300586E+04 0.10865E+00 -0.35081E-02 2500 0.110E-01 0.245E+00
RMM: 5 -0.157679552118E+04 -0.12515E-01 -0.18823E-02 2511 0.804E-02 0.179E+00
RMM: 6 -0.157669723893E+04 0.98282E-01 -0.92323E-03 2575 0.530E-02 0.632E-01
RMM: 7 -0.157668919508E+04 0.80438E-02 -0.41141E-03 2482 0.386E-02 0.388E-01
RMM: 8 -0.157669963924E+04 -0.10444E-01 -0.44159E-03 2633 0.323E-02 0.633E-01
RMM: 9 -0.157668513941E+04 0.14500E-01 -0.24065E-03 2530 0.281E-02 0.263E-01
RMM: 10 -0.157668495999E+04 0.17941E-03 -0.11854E-03 2486 0.221E-02 0.212E-01
RMM: 11 -0.157668477526E+04 0.18474E-03 -0.80359E-04 2485 0.185E-02 0.160E-01
RMM: 12 -0.157668445820E+04 0.31706E-03 -0.37326E-04 2426 0.133E-02 0.691E-02
RMM: 13 -0.157668441225E+04 0.45947E-04 -0.11496E-04 2332 0.693E-03 0.561E-02
RMM: 14 -0.157668436287E+04 0.49382E-04 -0.46128E-05 1783 0.401E-03 0.261E-02
RMM: 15 -0.157668435747E+04 0.53945E-05 -0.14973E-05 1380 0.245E-03
791 T= 1506. E= -.14729855E+04 F= -.15766844E+04 E0= -.15766937E+04 EK= 0.55882E+02 SP= 0.48E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 1209 0.8604
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157616871800E+04 0.51564E+00 -0.15740E+00 2421 0.879E-01 0.616E-01
RMM: 2 -0.157625664849E+04 -0.87930E-01 -0.42085E-01 2936 0.337E-01 0.130E+00
RMM: 3 -0.157637778166E+04 -0.12113E+00 -0.66290E-02 2652 0.142E-01 0.286E+00
RMM: 4 -0.157650331092E+04 -0.12553E+00 -0.41051E-02 2525 0.112E-01 0.362E+00
RMM: 5 -0.157630008557E+04 0.20323E+00 -0.22631E-02 2505 0.868E-02 0.170E+00
RMM: 6 -0.157622493906E+04 0.75147E-01 -0.11695E-02 2505 0.640E-02 0.667E-01
RMM: 7 -0.157621589226E+04 0.90468E-02 -0.53032E-03 2549 0.416E-02 0.348E-01
RMM: 8 -0.157623056080E+04 -0.14669E-01 -0.49369E-03 2600 0.345E-02 0.690E-01
RMM: 9 -0.157621361166E+04 0.16949E-01 -0.27846E-03 2548 0.295E-02 0.288E-01
RMM: 10 -0.157621335943E+04 0.25223E-03 -0.12870E-03 2472 0.232E-02 0.263E-01
RMM: 11 -0.157621280983E+04 0.54960E-03 -0.91506E-04 2517 0.190E-02 0.171E-01
RMM: 12 -0.157621249289E+04 0.31694E-03 -0.41415E-04 2447 0.136E-02 0.961E-02
RMM: 13 -0.157621230258E+04 0.19031E-03 -0.15155E-04 2341 0.830E-03 0.507E-02
RMM: 14 -0.157621227731E+04 0.25270E-04 -0.55130E-05 1941 0.455E-03 0.272E-02
RMM: 15 -0.157621226868E+04 0.86348E-05 -0.21019E-05 1518 0.277E-03
792 T= 1489. E= -.14729707E+04 F= -.15762123E+04 E0= -.15762245E+04 EK= 0.55240E+02 SP= 0.48E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 1206 0.8838
Information: wavefunction orthogonal band 1208 0.8871
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157579955479E+04 0.41272E+00 -0.14994E+00 2420 0.867E-01 0.592E-01
RMM: 2 -0.157584639705E+04 -0.46842E-01 -0.39648E-01 2939 0.329E-01 0.764E-01
RMM: 3 -0.157623822288E+04 -0.39183E+00 -0.75778E-02 2581 0.153E-01 0.407E+00
RMM: 4 -0.157596674116E+04 0.27148E+00 -0.43699E-02 2558 0.111E-01 0.139E+00
RMM: 5 -0.157601572229E+04 -0.48981E-01 -0.21232E-02 2535 0.796E-02 0.290E+00
RMM: 6 -0.157585356129E+04 0.16216E+00 -0.10250E-02 2505 0.593E-02 0.862E-01
RMM: 7 -0.157584469583E+04 0.88655E-02 -0.65368E-03 2531 0.487E-02 0.413E-01
RMM: 8 -0.157585257597E+04 -0.78801E-02 -0.53346E-03 2642 0.351E-02 0.664E-01
RMM: 9 -0.157584102382E+04 0.11552E-01 -0.25925E-03 2523 0.293E-02 0.236E-01
RMM: 10 -0.157584070810E+04 0.31572E-03 -0.12317E-03 2475 0.225E-02 0.180E-01
RMM: 11 -0.157584063342E+04 0.74684E-04 -0.75917E-04 2469 0.182E-02 0.183E-01
RMM: 12 -0.157584026469E+04 0.36873E-03 -0.36775E-04 2433 0.132E-02 0.923E-02
RMM: 13 -0.157584017103E+04 0.93660E-04 -0.13256E-04 2327 0.780E-03 0.466E-02
RMM: 14 -0.157584016499E+04 0.60447E-05 -0.55428E-05 1910 0.423E-03
793 T= 1474. E= -.14729701E+04 F= -.15758402E+04 E0= -.15758502E+04 EK= 0.54696E+02 SP= 0.48E+02 SK= 0.97E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157553748027E+04 0.30269E+00 -0.14200E+00 2420 0.841E-01 0.599E-01
RMM: 2 -0.157562769755E+04 -0.90217E-01 -0.37982E-01 2928 0.323E-01 0.146E+00
RMM: 3 -0.157570519536E+04 -0.77498E-01 -0.60982E-02 2650 0.136E-01 0.251E+00
RMM: 4 -0.157579683610E+04 -0.91641E-01 -0.37067E-02 2510 0.110E-01 0.340E+00
RMM: 5 -0.157566752975E+04 0.12931E+00 -0.20838E-02 2508 0.842E-02 0.188E+00
RMM: 6 -0.157560392801E+04 0.63602E-01 -0.12487E-02 2509 0.661E-02 0.774E-01
RMM: 7 -0.157557953087E+04 0.24397E-01 -0.41525E-03 2445 0.409E-02 0.360E-01
RMM: 8 -0.157558807202E+04 -0.85412E-02 -0.38809E-03 2589 0.316E-02 0.595E-01
RMM: 9 -0.157557888455E+04 0.91875E-02 -0.25703E-03 2574 0.272E-02 0.282E-01
RMM: 10 -0.157557763138E+04 0.12532E-02 -0.11535E-03 2478 0.218E-02 0.193E-01
RMM: 11 -0.157557748899E+04 0.14239E-03 -0.76080E-04 2502 0.172E-02 0.190E-01
RMM: 12 -0.157557702888E+04 0.46011E-03 -0.34968E-04 2425 0.129E-02 0.774E-02
RMM: 13 -0.157557696092E+04 0.67962E-04 -0.11829E-04 2314 0.736E-03 0.490E-02
RMM: 14 -0.157557694288E+04 0.18043E-04 -0.50609E-05 1831 0.408E-03 0.297E-02
RMM: 15 -0.157557692969E+04 0.13192E-04 -0.16658E-05 1424 0.257E-03 0.146E-02
RMM: 16 -0.157557693150E+04 -0.18098E-05 -0.80229E-06 1368 0.172E-03
794 T= 1463. E= -.14729746E+04 F= -.15755769E+04 E0= -.15755797E+04 EK= 0.54280E+02 SP= 0.48E+02 SK= 0.66E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157519803579E+04 0.37889E+00 -0.15045E+00 2420 0.852E-01 0.598E-01
RMM: 2 -0.157537331214E+04 -0.17528E+00 -0.41649E-01 2913 0.336E-01 0.199E+00
RMM: 3 -0.157532121455E+04 0.52098E-01 -0.67353E-02 2640 0.143E-01 0.206E+00
RMM: 4 -0.157540124356E+04 -0.80029E-01 -0.45765E-02 2552 0.114E-01 0.326E+00
RMM: 5 -0.157569269727E+04 -0.29145E+00 -0.44110E-02 2624 0.104E-01 0.359E+00
RMM: 6 -0.157525118072E+04 0.44152E+00 -0.22304E-02 2530 0.860E-02 0.710E-01
RMM: 7 -0.157524357562E+04 0.76051E-02 -0.69841E-03 2505 0.531E-02 0.338E-01
RMM: 8 -0.157525560108E+04 -0.12025E-01 -0.51622E-03 2590 0.356E-02 0.700E-01
RMM: 9 -0.157524233396E+04 0.13267E-01 -0.27823E-03 2523 0.297E-02 0.308E-01
RMM: 10 -0.157524189990E+04 0.43406E-03 -0.12342E-03 2458 0.225E-02 0.219E-01
RMM: 11 -0.157524186858E+04 0.31321E-04 -0.73276E-04 2474 0.171E-02 0.167E-01
RMM: 12 -0.157524129715E+04 0.57143E-03 -0.36919E-04 2452 0.127E-02 0.882E-02
RMM: 13 -0.157524115760E+04 0.13954E-03 -0.13997E-04 2324 0.798E-03 0.526E-02
RMM: 14 -0.157524114120E+04 0.16401E-04 -0.59940E-05 1999 0.463E-03 0.300E-02
RMM: 15 -0.157524112650E+04 0.14703E-04 -0.25472E-05 1590 0.293E-03 0.201E-02
RMM: 16 -0.157524112611E+04 0.38941E-06 -0.90665E-06 1369 0.190E-03
795 T= 1451. E= -.14729722E+04 F= -.15752411E+04 E0= -.15752315E+04 EK= 0.53832E+02 SP= 0.48E+02 SK= 0.33E-02
Information: wavefunction orthogonal band 1209 0.8918
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157472056876E+04 0.52056E+00 -0.15902E+00 2421 0.870E-01 0.583E-01
RMM: 2 -0.157496457588E+04 -0.24401E+00 -0.45713E-01 2926 0.347E-01 0.262E+00
RMM: 3 -0.157480358409E+04 0.16099E+00 -0.68214E-02 2637 0.146E-01 0.138E+00
RMM: 4 -0.157487326042E+04 -0.69676E-01 -0.43522E-02 2629 0.105E-01 0.161E+00
RMM: 5 -0.157477455204E+04 0.98708E-01 -0.15063E-02 2467 0.734E-02 0.632E-01
RMM: 6 -0.157477821234E+04 -0.36603E-02 -0.80487E-03 2654 0.444E-02 0.785E-01
RMM: 7 -0.157478022981E+04 -0.20175E-02 -0.30592E-03 2552 0.278E-02 0.907E-01
RMM: 8 -0.157477938574E+04 0.84407E-03 -0.39180E-03 2709 0.330E-02 0.509E-01
RMM: 9 -0.157477306586E+04 0.63199E-02 -0.36614E-03 2750 0.285E-02 0.391E-01
RMM: 10 -0.157476743785E+04 0.56280E-02 -0.20438E-03 2617 0.252E-02 0.245E-01
RMM: 11 -0.157476652231E+04 0.91554E-03 -0.85791E-04 2486 0.185E-02 0.181E-01
RMM: 12 -0.157476614316E+04 0.37914E-03 -0.36917E-04 2435 0.126E-02 0.960E-02
RMM: 13 -0.157476598907E+04 0.15409E-03 -0.13031E-04 2323 0.763E-03 0.489E-02
RMM: 14 -0.157476595142E+04 0.37646E-04 -0.53091E-05 1909 0.425E-03 0.258E-02
RMM: 15 -0.157476594509E+04 0.63321E-05 -0.18393E-05 1449 0.269E-03
796 T= 1437. E= -.14729548E+04 F= -.15747659E+04 E0= -.15747413E+04 EK= 0.53304E+02 SP= 0.49E+02 SK= 0.70E-03
Information: wavefunction orthogonal band 1203 0.8986
Information: wavefunction orthogonal band 1210 0.8989
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157426984969E+04 0.49610E+00 -0.15210E+00 2420 0.854E-01 0.580E-01
RMM: 2 -0.157525397174E+04 -0.98412E+00 -0.46713E-01 2870 0.353E-01 0.612E+00
RMM: 3 -0.157432662619E+04 0.92735E+00 -0.98287E-02 2518 0.179E-01 0.107E+00
RMM: 4 -0.157478067371E+04 -0.45405E+00 -0.66644E-02 2590 0.137E-01 0.554E+00
RMM: 5 -0.157449004596E+04 0.29063E+00 -0.43173E-02 2546 0.110E-01 0.183E+00
RMM: 6 -0.157432414249E+04 0.16590E+00 -0.15253E-02 2453 0.789E-02 0.651E-01
RMM: 7 -0.157431466074E+04 0.94817E-02 -0.65905E-03 2573 0.452E-02 0.409E-01
RMM: 8 -0.157431746624E+04 -0.28055E-02 -0.38012E-03 2548 0.341E-02 0.460E-01
RMM: 9 -0.157431957471E+04 -0.21085E-02 -0.27638E-03 2585 0.272E-02 0.409E-01
RMM: 10 -0.157431385787E+04 0.57168E-02 -0.17383E-03 2563 0.233E-02 0.271E-01
RMM: 11 -0.157431344182E+04 0.41605E-03 -0.96152E-04 2509 0.186E-02 0.201E-01
RMM: 12 -0.157431259715E+04 0.84467E-03 -0.41303E-04 2439 0.139E-02 0.889E-02
RMM: 13 -0.157431253197E+04 0.65186E-04 -0.15646E-04 2352 0.839E-03 0.585E-02
RMM: 14 -0.157431250653E+04 0.25434E-04 -0.59411E-05 2017 0.465E-03 0.433E-02
RMM: 15 -0.157431249183E+04 0.14706E-04 -0.29965E-05 1631 0.317E-03 0.300E-02
RMM: 16 -0.157431248093E+04 0.10893E-04 -0.15701E-05 1421 0.230E-03 0.218E-02
RMM: 17 -0.157431247523E+04 0.57058E-05 -0.90036E-06 1370 0.181E-03
797 T= 1425. E= -.14729424E+04 F= -.15743125E+04 E0= -.15742743E+04 EK= 0.52849E+02 SP= 0.49E+02 SK= 0.14E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157398937395E+04 0.32311E+00 -0.14448E+00 2420 0.824E-01 0.554E-01
RMM: 2 -0.157453908322E+04 -0.54971E+00 -0.45527E-01 2914 0.337E-01 0.445E+00
RMM: 3 -0.157405280852E+04 0.48627E+00 -0.76236E-02 2556 0.157E-01 0.116E+00
RMM: 4 -0.157428923255E+04 -0.23642E+00 -0.50682E-02 2592 0.120E-01 0.436E+00
RMM: 5 -0.157428482303E+04 0.44095E-02 -0.37914E-02 2578 0.991E-02 0.232E+00
RMM: 6 -0.157404648876E+04 0.23833E+00 -0.16637E-02 2490 0.777E-02 0.691E-01
RMM: 7 -0.157403503730E+04 0.11451E-01 -0.62106E-03 2560 0.450E-02 0.314E-01
RMM: 8 -0.157404552195E+04 -0.10485E-01 -0.44993E-03 2571 0.346E-02 0.647E-01
RMM: 9 -0.157403504361E+04 0.10478E-01 -0.29454E-03 2575 0.284E-02 0.389E-01
RMM: 10 -0.157403306045E+04 0.19832E-02 -0.13055E-03 2490 0.231E-02 0.225E-01
RMM: 11 -0.157403293600E+04 0.12446E-03 -0.92856E-04 2524 0.187E-02 0.202E-01
RMM: 12 -0.157403252374E+04 0.41226E-03 -0.41022E-04 2434 0.138E-02 0.105E-01
RMM: 13 -0.157403239607E+04 0.12767E-03 -0.15412E-04 2336 0.837E-03 0.532E-02
RMM: 14 -0.157403237675E+04 0.19315E-04 -0.59155E-05 2014 0.481E-03 0.338E-02
RMM: 15 -0.157403237466E+04 0.20926E-05 -0.26360E-05 1603 0.294E-03
798 T= 1419. E= -.14729377E+04 F= -.15740324E+04 E0= -.15739865E+04 EK= 0.52624E+02 SP= 0.48E+02 SK= 0.30E-02
Information: wavefunction orthogonal band 1207 0.8952
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157392216070E+04 0.11022E+00 -0.14039E+00 2421 0.811E-01 0.600E-01
RMM: 2 -0.157410892851E+04 -0.18677E+00 -0.42049E-01 2939 0.322E-01 0.245E+00
RMM: 3 -0.157401885590E+04 0.90073E-01 -0.62325E-02 2610 0.141E-01 0.148E+00
RMM: 4 -0.157408970759E+04 -0.70852E-01 -0.35037E-02 2705 0.929E-02 0.136E+00
RMM: 5 -0.157406654813E+04 0.23159E-01 -0.13344E-02 2525 0.615E-02 0.268E+00
RMM: 6 -0.157396964329E+04 0.96905E-01 -0.92333E-03 2531 0.546E-02 0.578E-01
RMM: 7 -0.157396602456E+04 0.36187E-02 -0.49281E-03 2530 0.423E-02 0.357E-01
RMM: 8 -0.157396569960E+04 0.32496E-03 -0.22685E-03 2457 0.296E-02 0.348E-01
RMM: 9 -0.157396992823E+04 -0.42286E-02 -0.18873E-03 2556 0.244E-02 0.433E-01
RMM: 10 -0.157396567766E+04 0.42506E-02 -0.15992E-03 2624 0.216E-02 0.226E-01
RMM: 11 -0.157396487250E+04 0.80516E-03 -0.71336E-04 2503 0.161E-02 0.147E-01
RMM: 12 -0.157396431320E+04 0.55930E-03 -0.27018E-04 2434 0.109E-02 0.745E-02
RMM: 13 -0.157396419960E+04 0.11360E-03 -0.97090E-05 2297 0.637E-03 0.506E-02
RMM: 14 -0.157396415411E+04 0.45491E-04 -0.37992E-05 1745 0.395E-03 0.293E-02
RMM: 15 -0.157396414857E+04 0.55448E-05 -0.15897E-05 1391 0.255E-03
799 T= 1420. E= -.14729417E+04 F= -.15739641E+04 E0= -.15739181E+04 EK= 0.52674E+02 SP= 0.48E+02 SK= 0.99E-02
Information: wavefunction orthogonal band 1197 0.8888
Information: wavefunction orthogonal band 1209 0.8800
Information: wavefunction orthogonal band 1210 0.8822
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157397461712E+04 -0.10463E-01 -0.13338E+00 2420 0.803E-01 0.609E-01
RMM: 2 -0.157404757417E+04 -0.72957E-01 -0.36633E-01 2932 0.309E-01 0.129E+00
RMM: 3 -0.157422552375E+04 -0.17795E+00 -0.62854E-02 2638 0.138E-01 0.294E+00
RMM: 4 -0.157410325325E+04 0.12227E+00 -0.28955E-02 2534 0.980E-02 0.247E+00
RMM: 5 -0.157412139037E+04 -0.18137E-01 -0.15948E-02 2526 0.707E-02 0.219E+00
RMM: 6 -0.157403105523E+04 0.90335E-01 -0.97021E-03 2512 0.587E-02 0.660E-01
RMM: 7 -0.157401660085E+04 0.14454E-01 -0.43320E-03 2520 0.387E-02 0.380E-01
RMM: 8 -0.157402882581E+04 -0.12225E-01 -0.44547E-03 2635 0.324E-02 0.693E-01
RMM: 9 -0.157401355213E+04 0.15274E-01 -0.23457E-03 2540 0.269E-02 0.257E-01
RMM: 10 -0.157401378634E+04 -0.23421E-03 -0.14714E-03 2583 0.222E-02 0.215E-01
RMM: 11 -0.157401329025E+04 0.49609E-03 -0.92204E-04 2549 0.177E-02 0.178E-01
RMM: 12 -0.157401253237E+04 0.75788E-03 -0.41882E-04 2456 0.137E-02 0.856E-02
RMM: 13 -0.157401244762E+04 0.84744E-04 -0.13947E-04 2362 0.798E-03 0.579E-02
RMM: 14 -0.157401239980E+04 0.47824E-04 -0.46144E-05 1851 0.432E-03 0.310E-02
RMM: 15 -0.157401238748E+04 0.12314E-04 -0.19757E-05 1477 0.272E-03 0.201E-02
RMM: 16 -0.157401238648E+04 0.10075E-05 -0.83614E-06 1370 0.182E-03
800 T= 1426. E= -.14729459E+04 F= -.15740124E+04 E0= -.15739734E+04 EK= 0.52909E+02 SP= 0.48E+02 SK= 0.20E-01
Information: wavefunction orthogonal band 1208 0.8986
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157402623359E+04 -0.13846E-01 -0.13156E+00 2420 0.808E-01 0.599E-01
RMM: 2 -0.157420617879E+04 -0.17995E+00 -0.34963E-01 2915 0.310E-01 0.262E+00
RMM: 3 -0.157412636495E+04 0.79814E-01 -0.57274E-02 2590 0.136E-01 0.201E+00
RMM: 4 -0.157431991931E+04 -0.19355E+00 -0.48745E-02 2554 0.117E-01 0.373E+00
RMM: 5 -0.157426363549E+04 0.56284E-01 -0.30829E-02 2551 0.947E-02 0.212E+00
RMM: 6 -0.157407026436E+04 0.19337E+00 -0.11024E-02 2503 0.647E-02 0.542E-01
RMM: 7 -0.157407492694E+04 -0.46626E-02 -0.76339E-03 2619 0.427E-02 0.566E-01
RMM: 8 -0.157406643955E+04 0.84874E-02 -0.40761E-03 2533 0.335E-02 0.453E-01
RMM: 9 -0.157406234971E+04 0.40898E-02 -0.17467E-03 2461 0.270E-02 0.267E-01
RMM: 10 -0.157406182029E+04 0.52942E-03 -0.94101E-04 2450 0.208E-02 0.184E-01
RMM: 11 -0.157406198762E+04 -0.16733E-03 -0.75426E-04 2511 0.172E-02 0.199E-01
RMM: 12 -0.157406147333E+04 0.51428E-03 -0.35964E-04 2435 0.131E-02 0.783E-02
RMM: 13 -0.157406140840E+04 0.64935E-04 -0.12070E-04 2323 0.729E-03 0.550E-02
RMM: 14 -0.157406138148E+04 0.26915E-04 -0.45803E-05 1788 0.414E-03 0.296E-02
RMM: 15 -0.157406137250E+04 0.89793E-05 -0.17251E-05 1423 0.254E-03
801 T= 1434. E= -.14729483E+04 F= -.15740614E+04 E0= -.15740334E+04 EK= 0.53213E+02 SP= 0.48E+02 SK= 0.33E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157401934596E+04 0.42036E-01 -0.13933E+00 2420 0.837E-01 0.614E-01
RMM: 2 -0.157407475912E+04 -0.55413E-01 -0.35763E-01 2919 0.317E-01 0.105E+00
RMM: 3 -0.157442867944E+04 -0.35392E+00 -0.69681E-02 2580 0.146E-01 0.425E+00
RMM: 4 -0.157423754186E+04 0.19114E+00 -0.40558E-02 2508 0.114E-01 0.325E+00
RMM: 5 -0.157418942976E+04 0.48112E-01 -0.24272E-02 2520 0.901E-02 0.209E+00
RMM: 6 -0.157406866817E+04 0.12076E+00 -0.11715E-02 2518 0.656E-02 0.785E-01
RMM: 7 -0.157405728743E+04 0.11381E-01 -0.51988E-03 2482 0.447E-02 0.344E-01
RMM: 8 -0.157405829058E+04 -0.10031E-02 -0.23903E-03 2524 0.290E-02 0.292E-01
RMM: 9 -0.157406389726E+04 -0.56067E-02 -0.22682E-03 2621 0.240E-02 0.421E-01
RMM: 10 -0.157405858924E+04 0.53080E-02 -0.14721E-03 2598 0.196E-02 0.256E-01
RMM: 11 -0.157405690228E+04 0.16870E-02 -0.92347E-04 2569 0.179E-02 0.194E-01
RMM: 12 -0.157405642964E+04 0.47264E-03 -0.42569E-04 2472 0.136E-02 0.113E-01
RMM: 13 -0.157405623767E+04 0.19196E-03 -0.14682E-04 2334 0.829E-03 0.515E-02
RMM: 14 -0.157405621835E+04 0.19318E-04 -0.51269E-05 1945 0.460E-03 0.321E-02
RMM: 15 -0.157405620261E+04 0.15748E-04 -0.24648E-05 1553 0.290E-03 0.199E-02
RMM: 16 -0.157405619989E+04 0.27133E-05 -0.98894E-06 1370 0.198E-03
802 T= 1443. E= -.14729431E+04 F= -.15740562E+04 E0= -.15740404E+04 EK= 0.53529E+02 SP= 0.48E+02 SK= 0.46E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157398380578E+04 0.72397E-01 -0.14959E+00 2420 0.864E-01 0.635E-01
RMM: 2 -0.157403001234E+04 -0.46207E-01 -0.39884E-01 2933 0.326E-01 0.596E-01
RMM: 3 -0.157484131662E+04 -0.81130E+00 -0.90528E-02 2586 0.161E-01 0.611E+00
RMM: 4 -0.157420407651E+04 0.63724E+00 -0.48014E-02 2483 0.131E-01 0.237E+00
RMM: 5 -0.157417447003E+04 0.29606E-01 -0.27281E-02 2520 0.965E-02 0.229E+00
RMM: 6 -0.157403833864E+04 0.13613E+00 -0.14392E-02 2526 0.662E-02 0.696E-01
RMM: 7 -0.157402883084E+04 0.95078E-02 -0.57434E-03 2508 0.464E-02 0.385E-01
RMM: 8 -0.157403135635E+04 -0.25255E-02 -0.30711E-03 2588 0.299E-02 0.443E-01
RMM: 9 -0.157402814820E+04 0.32082E-02 -0.16010E-03 2499 0.215E-02 0.365E-01
RMM: 10 -0.157402601051E+04 0.21377E-02 -0.11795E-03 2532 0.209E-02 0.210E-01
RMM: 11 -0.157402628106E+04 -0.27054E-03 -0.90885E-04 2554 0.186E-02 0.161E-01
RMM: 12 -0.157402576064E+04 0.52042E-03 -0.46792E-04 2481 0.139E-02 0.112E-01
RMM: 13 -0.157402561915E+04 0.14148E-03 -0.15540E-04 2346 0.841E-03 0.638E-02
RMM: 14 -0.157402556795E+04 0.51204E-04 -0.60765E-05 2053 0.495E-03 0.365E-02
RMM: 15 -0.157402555777E+04 0.10178E-04 -0.27203E-05 1616 0.321E-03 0.223E-02
RMM: 16 -0.157402555511E+04 0.26669E-05 -0.13461E-05 1372 0.233E-03
803 T= 1452. E= -.14729433E+04 F= -.15740256E+04 E0= -.15740208E+04 EK= 0.53867E+02 SP= 0.47E+02 SK= 0.59E-01
Information: wavefunction orthogonal band 1208 0.8967
Information: wavefunction orthogonal band 1209 0.8916
Information: wavefunction orthogonal band 1210 0.8862
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157394976344E+04 0.75794E-01 -0.14479E+00 2421 0.871E-01 0.668E-01
RMM: 2 -0.157410709623E+04 -0.15733E+00 -0.37670E-01 2912 0.324E-01 0.208E+00
RMM: 3 -0.157408786710E+04 0.19229E-01 -0.66217E-02 2599 0.144E-01 0.216E+00
RMM: 4 -0.157462421492E+04 -0.53635E+00 -0.66023E-02 2535 0.135E-01 0.611E+00
RMM: 5 -0.157418162013E+04 0.44259E+00 -0.46590E-02 2561 0.119E-01 0.208E+00
RMM: 6 -0.157399834607E+04 0.18327E+00 -0.16975E-02 2456 0.851E-02 0.669E-01
RMM: 7 -0.157399168007E+04 0.66660E-02 -0.74165E-03 2533 0.500E-02 0.493E-01
RMM: 8 -0.157400083562E+04 -0.91556E-02 -0.50994E-03 2565 0.366E-02 0.613E-01
RMM: 9 -0.157398998286E+04 0.10853E-01 -0.26131E-03 2505 0.291E-02 0.257E-01
RMM: 10 -0.157398912746E+04 0.85541E-03 -0.11582E-03 2453 0.215E-02 0.195E-01
RMM: 11 -0.157398882887E+04 0.29859E-03 -0.74644E-04 2485 0.172E-02 0.150E-01
RMM: 12 -0.157398849352E+04 0.33535E-03 -0.35465E-04 2437 0.129E-02 0.112E-01
RMM: 13 -0.157398833855E+04 0.15497E-03 -0.14950E-04 2341 0.812E-03 0.725E-02
RMM: 14 -0.157398828729E+04 0.51256E-04 -0.64130E-05 2058 0.496E-03 0.365E-02
RMM: 15 -0.157398827192E+04 0.15375E-04 -0.26838E-05 1593 0.316E-03 0.203E-02
RMM: 16 -0.157398826838E+04 0.35348E-05 -0.11260E-05 1368 0.211E-03
804 T= 1462. E= -.14729450E+04 F= -.15739883E+04 E0= -.15739926E+04 EK= 0.54241E+02 SP= 0.47E+02 SK= 0.71E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157385965676E+04 0.12862E+00 -0.14803E+00 2421 0.886E-01 0.685E-01
RMM: 2 -0.157396116872E+04 -0.10151E+00 -0.37453E-01 2908 0.325E-01 0.146E+00
RMM: 3 -0.157410245733E+04 -0.14129E+00 -0.70963E-02 2604 0.147E-01 0.286E+00
RMM: 4 -0.157435548606E+04 -0.25303E+00 -0.60084E-02 2517 0.133E-01 0.529E+00
RMM: 5 -0.157413068794E+04 0.22480E+00 -0.40054E-02 2551 0.111E-01 0.259E+00
RMM: 6 -0.157390669558E+04 0.22399E+00 -0.16859E-02 2473 0.834E-02 0.584E-01
RMM: 7 -0.157390646091E+04 0.23466E-03 -0.74593E-03 2525 0.506E-02 0.625E-01
RMM: 8 -0.157390611191E+04 0.34901E-03 -0.45599E-03 2574 0.347E-02 0.456E-01
RMM: 9 -0.157390033138E+04 0.57805E-02 -0.20554E-03 2482 0.260E-02 0.259E-01
RMM: 10 -0.157389927656E+04 0.10548E-02 -0.11809E-03 2482 0.212E-02 0.206E-01
RMM: 11 -0.157389903788E+04 0.23868E-03 -0.75350E-04 2484 0.177E-02 0.135E-01
RMM: 12 -0.157389884974E+04 0.18814E-03 -0.40216E-04 2450 0.135E-02 0.113E-01
RMM: 13 -0.157389866049E+04 0.18925E-03 -0.17329E-04 2368 0.881E-03 0.668E-02
RMM: 14 -0.157389862685E+04 0.33638E-04 -0.79399E-05 2235 0.541E-03 0.397E-02
RMM: 15 -0.157389861094E+04 0.15913E-04 -0.34255E-05 1669 0.359E-03 0.245E-02
RMM: 16 -0.157389860415E+04 0.67916E-05 -0.16080E-05 1381 0.254E-03
805 T= 1472. E= -.14729470E+04 F= -.15738986E+04 E0= -.15739069E+04 EK= 0.54600E+02 SP= 0.46E+02 SK= 0.82E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157366543197E+04 0.23318E+00 -0.15763E+00 2421 0.918E-01 0.740E-01
RMM: 2 -0.157374905520E+04 -0.83623E-01 -0.38166E-01 2904 0.335E-01 0.149E+00
RMM: 3 -0.157403579940E+04 -0.28674E+00 -0.79617E-02 2586 0.157E-01 0.397E+00
RMM: 4 -0.157455354808E+04 -0.51775E+00 -0.65478E-02 2526 0.138E-01 0.640E+00
RMM: 5 -0.157371639925E+04 0.83715E+00 -0.30932E-02 2493 0.111E-01 0.772E-01
RMM: 6 -0.157370901114E+04 0.73881E-02 -0.11401E-02 2522 0.707E-02 0.473E-01
RMM: 7 -0.157371507356E+04 -0.60624E-02 -0.54921E-03 2585 0.397E-02 0.564E-01
RMM: 8 -0.157371218709E+04 0.28865E-02 -0.33989E-03 2541 0.293E-02 0.402E-01
RMM: 9 -0.157370686904E+04 0.53181E-02 -0.17332E-03 2491 0.251E-02 0.286E-01
RMM: 10 -0.157371068423E+04 -0.38152E-02 -0.17126E-03 2639 0.216E-02 0.351E-01
RMM: 11 -0.157370697711E+04 0.37071E-02 -0.13341E-03 2642 0.191E-02 0.207E-01
RMM: 12 -0.157370591180E+04 0.10653E-02 -0.56524E-04 2490 0.151E-02 0.116E-01
RMM: 13 -0.157370574609E+04 0.16571E-03 -0.20645E-04 2389 0.968E-03 0.664E-02
RMM: 14 -0.157370569342E+04 0.52669E-04 -0.75880E-05 2254 0.551E-03 0.481E-02
RMM: 15 -0.157370566764E+04 0.25781E-04 -0.30372E-05 1652 0.354E-03 0.266E-02
RMM: 16 -0.157370566352E+04 0.41109E-05 -0.13930E-05 1374 0.242E-03
806 T= 1480. E= -.14729398E+04 F= -.15737057E+04 E0= -.15737120E+04 EK= 0.54893E+02 SP= 0.46E+02 SK= 0.89E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157342663232E+04 0.27904E+00 -0.17277E+00 2421 0.953E-01 0.731E-01
RMM: 2 -0.157356587054E+04 -0.13924E+00 -0.43823E-01 2921 0.351E-01 0.172E+00
RMM: 3 -0.157369799493E+04 -0.13212E+00 -0.83953E-02 2614 0.158E-01 0.315E+00
RMM: 4 -0.157402785381E+04 -0.32986E+00 -0.65058E-02 2525 0.139E-01 0.557E+00
RMM: 5 -0.157363688342E+04 0.39097E+00 -0.39644E-02 2527 0.112E-01 0.266E+00
RMM: 6 -0.157348057885E+04 0.15630E+00 -0.17741E-02 2485 0.860E-02 0.592E-01
RMM: 7 -0.157347995185E+04 0.62700E-03 -0.67033E-03 2510 0.501E-02 0.547E-01
RMM: 8 -0.157348617649E+04 -0.62246E-02 -0.49907E-03 2557 0.357E-02 0.570E-01
RMM: 9 -0.157347394507E+04 0.12231E-01 -0.24809E-03 2491 0.288E-02 0.279E-01
RMM: 10 -0.157347346895E+04 0.47613E-03 -0.14756E-03 2473 0.246E-02 0.227E-01
RMM: 11 -0.157347310601E+04 0.36294E-03 -0.88705E-04 2455 0.199E-02 0.173E-01
RMM: 12 -0.157347295367E+04 0.15234E-03 -0.44720E-04 2436 0.145E-02 0.107E-01
RMM: 13 -0.157347275794E+04 0.19573E-03 -0.20432E-04 2396 0.935E-03 0.645E-02
RMM: 14 -0.157347272941E+04 0.28531E-04 -0.85175E-05 2268 0.559E-03 0.467E-02
RMM: 15 -0.157347270694E+04 0.22477E-04 -0.38612E-05 1702 0.373E-03 0.266E-02
RMM: 16 -0.157347270117E+04 0.57614E-05 -0.20129E-05 1472 0.277E-03
807 T= 1487. E= -.14729257E+04 F= -.15734727E+04 E0= -.15734741E+04 EK= 0.55173E+02 SP= 0.45E+02 SK= 0.95E-01
Information: wavefunction orthogonal band 1205 0.8313
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157327429489E+04 0.19841E+00 -0.17522E+00 2420 0.953E-01 0.740E-01
RMM: 2 -0.157333149240E+04 -0.57198E-01 -0.45748E-01 2932 0.353E-01 0.832E-01
RMM: 3 -0.157403614642E+04 -0.70465E+00 -0.11476E-01 2583 0.184E-01 0.613E+00
RMM: 4 -0.157363501675E+04 0.40113E+00 -0.71995E-02 2492 0.149E-01 0.274E+00
RMM: 5 -0.157364015357E+04 -0.51368E-02 -0.35902E-02 2508 0.110E-01 0.392E+00
RMM: 6 -0.157333588453E+04 0.30427E+00 -0.20166E-02 2510 0.825E-02 0.955E-01
RMM: 7 -0.157332674101E+04 0.91435E-02 -0.89254E-03 2489 0.609E-02 0.461E-01
RMM: 8 -0.157333406376E+04 -0.73228E-02 -0.58141E-03 2569 0.400E-02 0.706E-01
RMM: 9 -0.157332454329E+04 0.95205E-02 -0.26840E-03 2483 0.299E-02 0.300E-01
RMM: 10 -0.157332368585E+04 0.85744E-03 -0.16245E-03 2506 0.245E-02 0.245E-01
RMM: 11 -0.157332312521E+04 0.56063E-03 -0.11605E-03 2536 0.209E-02 0.179E-01
RMM: 12 -0.157332281061E+04 0.31460E-03 -0.55315E-04 2435 0.159E-02 0.969E-02
RMM: 13 -0.157332264583E+04 0.16478E-03 -0.22421E-04 2446 0.954E-03 0.658E-02
RMM: 14 -0.157332257604E+04 0.69786E-04 -0.90945E-05 2344 0.555E-03 0.453E-02
RMM: 15 -0.157332254800E+04 0.28040E-04 -0.37155E-05 1707 0.369E-03 0.340E-02
RMM: 16 -0.157332254467E+04 0.33298E-05 -0.19981E-05 1475 0.271E-03
808 T= 1497. E= -.14729289E+04 F= -.15733225E+04 E0= -.15733203E+04 EK= 0.55534E+02 SP= 0.45E+02 SK= 0.98E-01
Information: wavefunction orthogonal band 1207 0.8975
Information: wavefunction orthogonal band 1209 0.8622
Information: wavefunction orthogonal band 1210 0.8871
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157321949015E+04 0.10306E+00 -0.16198E+00 2420 0.917E-01 0.679E-01
RMM: 2 -0.157354561543E+04 -0.32613E+00 -0.44344E-01 2899 0.348E-01 0.336E+00
RMM: 3 -0.157331246347E+04 0.23315E+00 -0.81612E-02 2569 0.162E-01 0.149E+00
RMM: 4 -0.157397102357E+04 -0.65856E+00 -0.60397E-02 2549 0.130E-01 0.620E+00
RMM: 5 -0.157328252570E+04 0.68850E+00 -0.29746E-02 2500 0.103E-01 0.971E-01
RMM: 6 -0.157327362947E+04 0.88962E-02 -0.11428E-02 2509 0.708E-02 0.640E-01
RMM: 7 -0.157326982042E+04 0.38090E-02 -0.61053E-03 2587 0.404E-02 0.485E-01
RMM: 8 -0.157327585197E+04 -0.60315E-02 -0.37983E-03 2513 0.340E-02 0.534E-01
RMM: 9 -0.157326630045E+04 0.95515E-02 -0.22118E-03 2517 0.255E-02 0.301E-01
RMM: 10 -0.157326457503E+04 0.17254E-02 -0.12643E-03 2488 0.223E-02 0.250E-01
RMM: 11 -0.157326418601E+04 0.38902E-03 -0.81005E-04 2478 0.187E-02 0.169E-01
RMM: 12 -0.157326385770E+04 0.32831E-03 -0.37375E-04 2428 0.132E-02 0.882E-02
RMM: 13 -0.157326378665E+04 0.71048E-04 -0.14005E-04 2329 0.785E-03 0.621E-02
RMM: 14 -0.157326374856E+04 0.38091E-04 -0.70470E-05 2115 0.481E-03 0.420E-02
RMM: 15 -0.157326373254E+04 0.16025E-04 -0.27010E-05 1618 0.326E-03 0.252E-02
RMM: 16 -0.157326373023E+04 0.23100E-05 -0.12969E-05 1371 0.226E-03
809 T= 1509. E= -.14729334E+04 F= -.15732637E+04 E0= -.15732612E+04 EK= 0.55991E+02 SP= 0.44E+02 SK= 0.97E-01
Information: wavefunction orthogonal band 1208 0.8960
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157328506272E+04 -0.21330E-01 -0.16543E+00 2420 0.928E-01 0.675E-01
RMM: 2 -0.157367279885E+04 -0.38774E+00 -0.43733E-01 2877 0.350E-01 0.362E+00
RMM: 3 -0.157337872415E+04 0.29407E+00 -0.81158E-02 2570 0.162E-01 0.190E+00
RMM: 4 -0.157397715911E+04 -0.59843E+00 -0.73308E-02 2587 0.136E-01 0.535E+00
RMM: 5 -0.157347112801E+04 0.50603E+00 -0.50982E-02 2557 0.120E-01 0.211E+00
RMM: 6 -0.157333426316E+04 0.13686E+00 -0.16512E-02 2460 0.826E-02 0.522E-01
RMM: 7 -0.157334334678E+04 -0.90836E-02 -0.85037E-03 2557 0.495E-02 0.681E-01
RMM: 8 -0.157333665500E+04 0.66918E-02 -0.53380E-03 2546 0.380E-02 0.503E-01
RMM: 9 -0.157332987557E+04 0.67794E-02 -0.25168E-03 2470 0.307E-02 0.272E-01
RMM: 10 -0.157332902707E+04 0.84850E-03 -0.15907E-03 2496 0.250E-02 0.220E-01
RMM: 11 -0.157332869828E+04 0.32879E-03 -0.92040E-04 2468 0.197E-02 0.150E-01
RMM: 12 -0.157332824474E+04 0.45354E-03 -0.38816E-04 2419 0.134E-02 0.865E-02
RMM: 13 -0.157332817975E+04 0.64984E-04 -0.14525E-04 2351 0.798E-03 0.482E-02
RMM: 14 -0.157332815059E+04 0.29169E-04 -0.71797E-05 2109 0.466E-03 0.402E-02
RMM: 15 -0.157332814162E+04 0.89634E-05 -0.26903E-05 1607 0.322E-03
810 T= 1525. E= -.14729248E+04 F= -.15733281E+04 E0= -.15733287E+04 EK= 0.56580E+02 SP= 0.44E+02 SK= 0.91E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157372597781E+04 -0.39783E+00 -0.16655E+00 2420 0.941E-01 0.733E-01
RMM: 2 -0.157424415977E+04 -0.51818E+00 -0.41620E-01 2860 0.350E-01 0.457E+00
RMM: 3 -0.157382090377E+04 0.42326E+00 -0.87092E-02 2543 0.169E-01 0.187E+00
RMM: 4 -0.157465414522E+04 -0.83324E+00 -0.86585E-02 2583 0.145E-01 0.574E+00
RMM: 5 -0.157385906271E+04 0.79508E+00 -0.54560E-02 2539 0.129E-01 0.212E+00
RMM: 6 -0.157377046557E+04 0.88597E-01 -0.19653E-02 2471 0.881E-02 0.589E-01
RMM: 7 -0.157377613288E+04 -0.56673E-02 -0.79283E-03 2546 0.513E-02 0.584E-01
RMM: 8 -0.157378498012E+04 -0.88472E-02 -0.74040E-03 2622 0.405E-02 0.640E-01
RMM: 9 -0.157376830619E+04 0.16674E-01 -0.39316E-03 2521 0.362E-02 0.344E-01
RMM: 10 -0.157376669830E+04 0.16079E-02 -0.18740E-03 2465 0.283E-02 0.259E-01
RMM: 11 -0.157376628291E+04 0.41539E-03 -0.99054E-04 2439 0.210E-02 0.174E-01
RMM: 12 -0.157376602757E+04 0.25534E-03 -0.41988E-04 2418 0.143E-02 0.921E-02
RMM: 13 -0.157376587231E+04 0.15526E-03 -0.16381E-04 2355 0.835E-03 0.516E-02
RMM: 14 -0.157376585373E+04 0.18580E-04 -0.69400E-05 2125 0.491E-03 0.363E-02
RMM: 15 -0.157376582600E+04 0.27736E-04 -0.31999E-05 1660 0.332E-03 0.269E-02
RMM: 16 -0.157376582064E+04 0.53564E-05 -0.14935E-05 1378 0.243E-03
811 T= 1551. E= -.14729042E+04 F= -.15737658E+04 E0= -.15737718E+04 EK= 0.57538E+02 SP= 0.43E+02 SK= 0.79E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157485381004E+04 -0.10880E+01 -0.16538E+00 2420 0.921E-01 0.707E-01
RMM: 2 -0.157496701629E+04 -0.11321E+00 -0.42463E-01 2906 0.341E-01 0.174E+00
RMM: 3 -0.157508283147E+04 -0.11582E+00 -0.75754E-02 2602 0.153E-01 0.290E+00
RMM: 4 -0.157567650330E+04 -0.59367E+00 -0.64865E-02 2523 0.135E-01 0.569E+00
RMM: 5 -0.157492096168E+04 0.75554E+00 -0.30894E-02 2500 0.106E-01 0.125E+00
RMM: 6 -0.157490918505E+04 0.11777E-01 -0.14087E-02 2511 0.732E-02 0.673E-01
RMM: 7 -0.157490571796E+04 0.34671E-02 -0.59666E-03 2520 0.439E-02 0.483E-01
RMM: 8 -0.157491644271E+04 -0.10725E-01 -0.61299E-03 2627 0.381E-02 0.661E-01
RMM: 9 -0.157489988095E+04 0.16562E-01 -0.39383E-03 2594 0.337E-02 0.377E-01
RMM: 10 -0.157489756506E+04 0.23159E-02 -0.17770E-03 2481 0.273E-02 0.221E-01
RMM: 11 -0.157489769271E+04 -0.12765E-03 -0.10073E-03 2464 0.208E-02 0.195E-01
RMM: 12 -0.157489714205E+04 0.55066E-03 -0.47300E-04 2443 0.148E-02 0.948E-02
RMM: 13 -0.157489702847E+04 0.11358E-03 -0.15971E-04 2355 0.869E-03 0.576E-02
RMM: 14 -0.157489700000E+04 0.28469E-04 -0.65646E-05 2105 0.493E-03 0.434E-02
RMM: 15 -0.157489698245E+04 0.17554E-04 -0.27560E-05 1626 0.325E-03 0.234E-02
RMM: 16 -0.157489697819E+04 0.42610E-05 -0.11891E-05 1369 0.222E-03
812 T= 1593. E= -.14729242E+04 F= -.15748970E+04 E0= -.15749081E+04 EK= 0.59112E+02 SP= 0.43E+02 SK= 0.58E-01
Information: wavefunction orthogonal band 1208 0.8889
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157653703396E+04 -0.16401E+01 -0.16377E+00 2420 0.904E-01 0.726E-01
RMM: 2 -0.157672658136E+04 -0.18955E+00 -0.46347E-01 2923 0.341E-01 0.204E+00
RMM: 3 -0.157674050825E+04 -0.13927E-01 -0.76436E-02 2602 0.153E-01 0.314E+00
RMM: 4 -0.157692615037E+04 -0.18564E+00 -0.74738E-02 2596 0.138E-01 0.346E+00
RMM: 5 -0.157701586132E+04 -0.89711E-01 -0.57957E-02 2600 0.122E-01 0.356E+00
RMM: 6 -0.157659752306E+04 0.41834E+00 -0.26158E-02 2498 0.930E-02 0.685E-01
RMM: 7 -0.157659404155E+04 0.34815E-02 -0.10727E-02 2564 0.581E-02 0.561E-01
RMM: 8 -0.157659018091E+04 0.38606E-02 -0.57689E-03 2586 0.383E-02 0.574E-01
RMM: 9 -0.157658499844E+04 0.51825E-02 -0.24037E-03 2447 0.309E-02 0.270E-01
RMM: 10 -0.157658520285E+04 -0.20441E-03 -0.16371E-03 2500 0.253E-02 0.264E-01
RMM: 11 -0.157658448970E+04 0.71315E-03 -0.10010E-03 2475 0.209E-02 0.184E-01
RMM: 12 -0.157658415422E+04 0.33548E-03 -0.51188E-04 2443 0.153E-02 0.112E-01
RMM: 13 -0.157658401617E+04 0.13804E-03 -0.19974E-04 2384 0.971E-03 0.550E-02
RMM: 14 -0.157658401621E+04 -0.37835E-07 -0.85844E-05 2268 0.542E-03
813 T= 1648. E= -.14729761E+04 F= -.15765840E+04 E0= -.15765976E+04 EK= 0.61130E+02 SP= 0.42E+02 SK= 0.30E-01
Information: wavefunction orthogonal band 1210 0.8938
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157813064445E+04 -0.15466E+01 -0.16685E+00 2420 0.927E-01 0.805E-01
RMM: 2 -0.157826413806E+04 -0.13349E+00 -0.45487E-01 2920 0.343E-01 0.168E+00
RMM: 3 -0.157851213966E+04 -0.24800E+00 -0.86894E-02 2582 0.162E-01 0.424E+00
RMM: 4 -0.157866146986E+04 -0.14933E+00 -0.77435E-02 2552 0.148E-01 0.425E+00
RMM: 5 -0.157855548761E+04 0.10598E+00 -0.56205E-02 2566 0.125E-01 0.366E+00
RMM: 6 -0.157819241242E+04 0.36308E+00 -0.31528E-02 2532 0.101E-01 0.776E-01
RMM: 7 -0.157818857224E+04 0.38402E-02 -0.94092E-03 2519 0.596E-02 0.524E-01
RMM: 8 -0.157819077083E+04 -0.21986E-02 -0.67550E-03 2572 0.408E-02 0.763E-01
RMM: 9 -0.157817817300E+04 0.12598E-01 -0.32063E-03 2468 0.346E-02 0.284E-01
RMM: 10 -0.157817793263E+04 0.24037E-03 -0.15381E-03 2438 0.258E-02 0.219E-01
RMM: 11 -0.157817790081E+04 0.31817E-04 -0.10812E-03 2487 0.209E-02 0.203E-01
RMM: 12 -0.157817758515E+04 0.31565E-03 -0.54949E-04 2454 0.160E-02 0.101E-01
RMM: 13 -0.157817739416E+04 0.19100E-03 -0.21160E-04 2372 0.966E-03 0.586E-02
RMM: 14 -0.157817736114E+04 0.33019E-04 -0.93710E-05 2269 0.564E-03 0.368E-02
RMM: 15 -0.157817735944E+04 0.16946E-05 -0.36905E-05 1696 0.358E-03
814 T= 1696. E= -.14730436E+04 F= -.15781774E+04 E0= -.15781897E+04 EK= 0.62900E+02 SP= 0.42E+02 SK= 0.63E-02
Information: wavefunction orthogonal band 1209 0.8830
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157886685236E+04 -0.68949E+00 -0.17691E+00 2420 0.969E-01 0.792E-01
RMM: 2 -0.157893812125E+04 -0.71269E-01 -0.43904E-01 2919 0.351E-01 0.934E-01
RMM: 3 -0.157986638169E+04 -0.92826E+00 -0.10943E-01 2587 0.176E-01 0.665E+00
RMM: 4 -0.157918395780E+04 0.68242E+00 -0.72729E-02 2506 0.154E-01 0.232E+00
RMM: 5 -0.157909867585E+04 0.85282E-01 -0.37527E-02 2508 0.112E-01 0.289E+00
RMM: 6 -0.157892758121E+04 0.17109E+00 -0.14523E-02 2503 0.678E-02 0.789E-01
RMM: 7 -0.157892240257E+04 0.51786E-02 -0.78378E-03 2569 0.505E-02 0.601E-01
RMM: 8 -0.157892162193E+04 0.78063E-03 -0.53877E-03 2549 0.384E-02 0.702E-01
RMM: 9 -0.157891401773E+04 0.76042E-02 -0.25168E-03 2476 0.313E-02 0.336E-01
RMM: 10 -0.157891342225E+04 0.59548E-03 -0.15783E-03 2492 0.253E-02 0.236E-01
RMM: 11 -0.157891399925E+04 -0.57699E-03 -0.13112E-03 2544 0.224E-02 0.212E-01
RMM: 12 -0.157891301411E+04 0.98513E-03 -0.68572E-04 2483 0.169E-02 0.114E-01
RMM: 13 -0.157891276795E+04 0.24616E-03 -0.22947E-04 2409 0.102E-02 0.589E-02
RMM: 14 -0.157891273713E+04 0.30829E-04 -0.95711E-05 2330 0.562E-03 0.429E-02
RMM: 15 -0.157891271800E+04 0.19122E-04 -0.38658E-05 1739 0.376E-03 0.273E-02
RMM: 16 -0.157891272417E+04 -0.61646E-05 -0.27065E-05 1585 0.300E-03
815 T= 1716. E= -.14730647E+04 F= -.15789127E+04 E0= -.15789230E+04 EK= 0.63661E+02 SP= 0.42E+02 SK= 0.12E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157847215854E+04 0.44056E+00 -0.18956E+00 2420 0.999E-01 0.792E-01
RMM: 2 -0.157880777592E+04 -0.33562E+00 -0.47935E-01 2892 0.368E-01 0.317E+00
RMM: 3 -0.157863157707E+04 0.17620E+00 -0.85771E-02 2595 0.165E-01 0.264E+00
RMM: 4 -0.157885708507E+04 -0.22551E+00 -0.92602E-02 2642 0.146E-01 0.246E+00
RMM: 5 -0.157861205771E+04 0.24503E+00 -0.33871E-02 2459 0.107E-01 0.188E+00
RMM: 6 -0.157854744995E+04 0.64608E-01 -0.14409E-02 2594 0.623E-02 0.111E+00
RMM: 7 -0.157852332149E+04 0.24128E-01 -0.79728E-03 2540 0.499E-02 0.431E-01
RMM: 8 -0.157852726872E+04 -0.39472E-02 -0.40609E-03 2494 0.376E-02 0.524E-01
RMM: 9 -0.157853024876E+04 -0.29800E-02 -0.38779E-03 2614 0.325E-02 0.542E-01
RMM: 10 -0.157852194929E+04 0.82995E-02 -0.25196E-03 2571 0.291E-02 0.233E-01
RMM: 11 -0.157852161842E+04 0.33087E-03 -0.10851E-03 2445 0.220E-02 0.169E-01
RMM: 12 -0.157852111021E+04 0.50821E-03 -0.42470E-04 2422 0.143E-02 0.958E-02
RMM: 13 -0.157852101687E+04 0.93340E-04 -0.14241E-04 2350 0.810E-03 0.527E-02
RMM: 14 -0.157852099311E+04 0.23761E-04 -0.62355E-05 2069 0.477E-03 0.362E-02
RMM: 15 -0.157852098540E+04 0.77121E-05 -0.27995E-05 1612 0.321E-03
816 T= 1701. E= -.14730435E+04 F= -.15785210E+04 E0= -.15785321E+04 EK= 0.63113E+02 SP= 0.42E+02 SK= 0.22E-01
Information: wavefunction orthogonal band 1207 0.8971
Information: wavefunction orthogonal band 1208 0.8952
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157723361660E+04 0.12874E+01 -0.19189E+00 2420 0.101E+00 0.740E-01
RMM: 2 -0.157728476076E+04 -0.51144E-01 -0.47242E-01 2913 0.366E-01 0.619E-01
RMM: 3 -0.157842120817E+04 -0.11364E+01 -0.13230E-01 2575 0.193E-01 0.656E+00
RMM: 4 -0.157740852886E+04 0.10127E+01 -0.57219E-02 2467 0.139E-01 0.282E+00
RMM: 5 -0.157744074965E+04 -0.32221E-01 -0.33837E-02 2529 0.107E-01 0.256E+00
RMM: 6 -0.157731472179E+04 0.12603E+00 -0.16082E-02 2551 0.681E-02 0.923E-01
RMM: 7 -0.157730101073E+04 0.13711E-01 -0.10291E-02 2603 0.512E-02 0.557E-01
RMM: 8 -0.157729348142E+04 0.75293E-02 -0.62600E-03 2539 0.412E-02 0.784E-01
RMM: 9 -0.157728463695E+04 0.88445E-02 -0.30584E-03 2497 0.343E-02 0.346E-01
RMM: 10 -0.157728438981E+04 0.24714E-03 -0.16955E-03 2490 0.264E-02 0.279E-01
RMM: 11 -0.157728501585E+04 -0.62604E-03 -0.16147E-03 2574 0.236E-02 0.229E-01
RMM: 12 -0.157728345459E+04 0.15613E-02 -0.79763E-04 2483 0.179E-02 0.122E-01
RMM: 13 -0.157728314388E+04 0.31071E-03 -0.23926E-04 2416 0.105E-02 0.595E-02
RMM: 14 -0.157728311387E+04 0.30017E-04 -0.95690E-05 2373 0.578E-03 0.479E-02
RMM: 15 -0.157728308719E+04 0.26679E-04 -0.47761E-05 1866 0.421E-03 0.306E-02
RMM: 16 -0.157728308277E+04 0.44182E-05 -0.25535E-05 1571 0.314E-03
817 T= 1659. E= -.14729987E+04 F= -.15772831E+04 E0= -.15772975E+04 EK= 0.61540E+02 SP= 0.43E+02 SK= 0.62E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157576050791E+04 0.15226E+01 -0.18939E+00 2420 0.101E+00 0.767E-01
RMM: 2 -0.157597476159E+04 -0.21425E+00 -0.48490E-01 2918 0.364E-01 0.222E+00
RMM: 3 -0.157593273865E+04 0.42023E-01 -0.80421E-02 2639 0.158E-01 0.236E+00
RMM: 4 -0.157638703968E+04 -0.45430E+00 -0.78449E-02 2540 0.143E-01 0.522E+00
RMM: 5 -0.157605585272E+04 0.33119E+00 -0.53836E-02 2573 0.121E-01 0.290E+00
RMM: 6 -0.157582906050E+04 0.22679E+00 -0.25150E-02 2507 0.947E-02 0.799E-01
RMM: 7 -0.157582497464E+04 0.40859E-02 -0.11930E-02 2580 0.570E-02 0.612E-01
RMM: 8 -0.157582121723E+04 0.37574E-02 -0.76086E-03 2586 0.421E-02 0.539E-01
RMM: 9 -0.157581062378E+04 0.10593E-01 -0.35007E-03 2477 0.357E-02 0.339E-01
RMM: 10 -0.157581017312E+04 0.45065E-03 -0.19221E-03 2459 0.289E-02 0.246E-01
RMM: 11 -0.157581053673E+04 -0.36361E-03 -0.14952E-03 2535 0.230E-02 0.230E-01
RMM: 12 -0.157580908838E+04 0.14484E-02 -0.64208E-04 2453 0.166E-02 0.104E-01
RMM: 13 -0.157580892793E+04 0.16044E-03 -0.21708E-04 2422 0.987E-03 0.522E-02
RMM: 14 -0.157580887976E+04 0.48173E-04 -0.83410E-05 2248 0.552E-03 0.370E-02
RMM: 15 -0.157580886001E+04 0.19755E-04 -0.39862E-05 1736 0.377E-03 0.256E-02
RMM: 16 -0.157580885403E+04 0.59804E-05 -0.17949E-05 1427 0.263E-03
818 T= 1606. E= -.14729527E+04 F= -.15758089E+04 E0= -.15758269E+04 EK= 0.59584E+02 SP= 0.43E+02 SK= 0.10E+00
Information: wavefunction orthogonal band 1210 0.8800
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157465173462E+04 0.11571E+01 -0.17970E+00 2420 0.979E-01 0.760E-01
RMM: 2 -0.157488271593E+04 -0.23098E+00 -0.45451E-01 2920 0.354E-01 0.277E+00
RMM: 3 -0.157480480549E+04 0.77910E-01 -0.75000E-02 2582 0.156E-01 0.243E+00
RMM: 4 -0.157492677462E+04 -0.12197E+00 -0.54343E-02 2588 0.125E-01 0.286E+00
RMM: 5 -0.157487908979E+04 0.47685E-01 -0.31220E-02 2508 0.970E-02 0.256E+00
RMM: 6 -0.157472373561E+04 0.15535E+00 -0.17381E-02 2520 0.735E-02 0.901E-01
RMM: 7 -0.157470038307E+04 0.23353E-01 -0.57296E-03 2447 0.494E-02 0.440E-01
RMM: 8 -0.157470933337E+04 -0.89503E-02 -0.56350E-03 2588 0.390E-02 0.639E-01
RMM: 9 -0.157470168666E+04 0.76467E-02 -0.38646E-03 2580 0.332E-02 0.388E-01
RMM: 10 -0.157469868532E+04 0.30013E-02 -0.19825E-03 2503 0.280E-02 0.238E-01
RMM: 11 -0.157469842875E+04 0.25657E-03 -0.10240E-03 2457 0.212E-02 0.159E-01
RMM: 12 -0.157469782462E+04 0.60413E-03 -0.45548E-04 2442 0.141E-02 0.102E-01
RMM: 13 -0.157469766868E+04 0.15594E-03 -0.15228E-04 2371 0.829E-03 0.587E-02
RMM: 14 -0.157469760716E+04 0.61512E-04 -0.58095E-05 1976 0.476E-03 0.328E-02
RMM: 15 -0.157469760101E+04 0.61524E-05 -0.26390E-05 1596 0.303E-03
819 T= 1560. E= -.14729260E+04 F= -.15746976E+04 E0= -.15747190E+04 EK= 0.57885E+02 SP= 0.44E+02 SK= 0.14E+00
Information: wavefunction orthogonal band 1204 0.8727
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157425986044E+04 0.43775E+00 -0.17246E+00 2420 0.948E-01 0.726E-01
RMM: 2 -0.157442571639E+04 -0.16586E+00 -0.43548E-01 2925 0.345E-01 0.230E+00
RMM: 3 -0.157445620912E+04 -0.30493E-01 -0.72306E-02 2597 0.152E-01 0.281E+00
RMM: 4 -0.157452248134E+04 -0.66272E-01 -0.57599E-02 2546 0.129E-01 0.336E+00
RMM: 5 -0.157453054782E+04 -0.80665E-02 -0.35730E-02 2544 0.103E-01 0.239E+00
RMM: 6 -0.157431126422E+04 0.21928E+00 -0.12262E-02 2490 0.668E-02 0.583E-01
RMM: 7 -0.157432601290E+04 -0.14749E-01 -0.92353E-03 2633 0.475E-02 0.644E-01
RMM: 8 -0.157431333036E+04 0.12683E-01 -0.61928E-03 2576 0.397E-02 0.626E-01
RMM: 9 -0.157430544479E+04 0.78856E-02 -0.29765E-03 2516 0.335E-02 0.265E-01
RMM: 10 -0.157430523150E+04 0.21329E-03 -0.17061E-03 2490 0.265E-02 0.226E-01
RMM: 11 -0.157430491763E+04 0.31387E-03 -0.10497E-03 2474 0.207E-02 0.185E-01
RMM: 12 -0.157430440601E+04 0.51162E-03 -0.45282E-04 2423 0.145E-02 0.102E-01
RMM: 13 -0.157430421813E+04 0.18789E-03 -0.14444E-04 2331 0.826E-03 0.504E-02
RMM: 14 -0.157430419659E+04 0.21537E-04 -0.57664E-05 1946 0.445E-03 0.361E-02
RMM: 15 -0.157430418603E+04 0.10563E-04 -0.21173E-05 1513 0.284E-03 0.240E-02
RMM: 16 -0.157430418230E+04 0.37218E-05 -0.10478E-05 1371 0.203E-03
820 T= 1532. E= -.14729216E+04 F= -.15743042E+04 E0= -.15743270E+04 EK= 0.56839E+02 SP= 0.44E+02 SK= 0.16E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157463527531E+04 -0.33109E+00 -0.17605E+00 2421 0.954E-01 0.702E-01
RMM: 2 -0.157484302961E+04 -0.20775E+00 -0.45527E-01 2914 0.350E-01 0.239E+00
RMM: 3 -0.157476281728E+04 0.80212E-01 -0.74213E-02 2600 0.154E-01 0.197E+00
RMM: 4 -0.157547206658E+04 -0.70925E+00 -0.72587E-02 2533 0.139E-01 0.638E+00
RMM: 5 -0.157476464810E+04 0.70742E+00 -0.45961E-02 2526 0.121E-01 0.146E+00
RMM: 6 -0.157468911027E+04 0.75538E-01 -0.13801E-02 2469 0.771E-02 0.629E-01
RMM: 7 -0.157469008810E+04 -0.97784E-03 -0.76821E-03 2537 0.497E-02 0.672E-01
RMM: 8 -0.157469231165E+04 -0.22235E-02 -0.55062E-03 2552 0.403E-02 0.593E-01
RMM: 9 -0.157468418286E+04 0.81288E-02 -0.34916E-03 2543 0.331E-02 0.373E-01
RMM: 10 -0.157468079593E+04 0.33869E-02 -0.18387E-03 2482 0.272E-02 0.226E-01
RMM: 11 -0.157468047930E+04 0.31662E-03 -0.99448E-04 2449 0.210E-02 0.158E-01
RMM: 12 -0.157468022302E+04 0.25629E-03 -0.40554E-04 2421 0.139E-02 0.101E-01
RMM: 13 -0.157468010800E+04 0.11502E-03 -0.14850E-04 2349 0.817E-03 0.459E-02
RMM: 14 -0.157468009544E+04 0.12553E-04 -0.61453E-05 2029 0.472E-03 0.308E-02
RMM: 15 -0.157468008991E+04 0.55333E-05 -0.27138E-05 1610 0.309E-03
821 T= 1524. E= -.14729311E+04 F= -.15746801E+04 E0= -.15747011E+04 EK= 0.56525E+02 SP= 0.45E+02 SK= 0.17E+00
Information: wavefunction orthogonal band 1210 0.8711
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157552918422E+04 -0.84909E+00 -0.16471E+00 2420 0.916E-01 0.721E-01
RMM: 2 -0.157569938572E+04 -0.17020E+00 -0.44188E-01 2905 0.342E-01 0.218E+00
RMM: 3 -0.157568197477E+04 0.17411E-01 -0.75904E-02 2579 0.155E-01 0.228E+00
RMM: 4 -0.157588992826E+04 -0.20795E+00 -0.59083E-02 2517 0.132E-01 0.453E+00
RMM: 5 -0.157587521329E+04 0.14715E-01 -0.41865E-02 2558 0.108E-01 0.276E+00
RMM: 6 -0.157558741522E+04 0.28780E+00 -0.18222E-02 2478 0.803E-02 0.705E-01
RMM: 7 -0.157557774240E+04 0.96728E-02 -0.75958E-03 2511 0.534E-02 0.569E-01
RMM: 8 -0.157558719727E+04 -0.94549E-02 -0.62313E-03 2587 0.400E-02 0.656E-01
RMM: 9 -0.157557494709E+04 0.12250E-01 -0.33597E-03 2530 0.326E-02 0.299E-01
RMM: 10 -0.157557372012E+04 0.12270E-02 -0.16188E-03 2476 0.254E-02 0.214E-01
RMM: 11 -0.157557343997E+04 0.28014E-03 -0.99717E-04 2476 0.202E-02 0.163E-01
RMM: 12 -0.157557312260E+04 0.31737E-03 -0.44579E-04 2446 0.142E-02 0.101E-01
RMM: 13 -0.157557296492E+04 0.15769E-03 -0.15807E-04 2338 0.848E-03 0.479E-02
RMM: 14 -0.157557295799E+04 0.69298E-05 -0.78290E-05 2188 0.496E-03
822 T= 1528. E= -.14729750E+04 F= -.15755730E+04 E0= -.15755893E+04 EK= 0.56673E+02 SP= 0.46E+02 SK= 0.18E+00
Information: wavefunction orthogonal band 1205 0.8970
Information: wavefunction orthogonal band 1208 0.8967
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157634748865E+04 -0.77452E+00 -0.15536E+00 2420 0.911E-01 0.716E-01
RMM: 2 -0.157663966939E+04 -0.29218E+00 -0.38975E-01 2896 0.335E-01 0.358E+00
RMM: 3 -0.157644814051E+04 0.19153E+00 -0.68702E-02 2540 0.151E-01 0.187E+00
RMM: 4 -0.157645796639E+04 -0.98259E-02 -0.31160E-02 2577 0.103E-01 0.200E+00
RMM: 5 -0.157644211046E+04 0.15856E-01 -0.15198E-02 2496 0.682E-02 0.140E+00
RMM: 6 -0.157639389172E+04 0.48219E-01 -0.79510E-03 2546 0.494E-02 0.499E-01
RMM: 7 -0.157639255600E+04 0.13357E-02 -0.45853E-03 2531 0.376E-02 0.458E-01
RMM: 8 -0.157639236467E+04 0.19133E-03 -0.35834E-03 2558 0.335E-02 0.350E-01
RMM: 9 -0.157639987096E+04 -0.75063E-02 -0.39129E-03 2694 0.292E-02 0.560E-01
RMM: 10 -0.157638703219E+04 0.12839E-01 -0.22426E-03 2568 0.274E-02 0.201E-01
RMM: 11 -0.157638651000E+04 0.52219E-03 -0.94154E-04 2471 0.191E-02 0.126E-01
RMM: 12 -0.157638629600E+04 0.21400E-03 -0.29222E-04 2407 0.113E-02 0.663E-02
RMM: 13 -0.157638614556E+04 0.15044E-03 -0.10907E-04 2387 0.589E-03 0.364E-02
RMM: 14 -0.157638611495E+04 0.30606E-04 -0.29804E-05 1665 0.336E-03 0.233E-02
RMM: 15 -0.157638611358E+04 0.13738E-05 -0.13230E-05 1379 0.230E-03
823 T= 1529. E= -.14730064E+04 F= -.15763861E+04 E0= -.15763965E+04 EK= 0.56727E+02 SP= 0.46E+02 SK= 0.19E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157661018489E+04 -0.22407E+00 -0.16796E+00 2421 0.954E-01 0.732E-01
RMM: 2 -0.157696036075E+04 -0.35018E+00 -0.40656E-01 2871 0.347E-01 0.332E+00
RMM: 3 -0.157671425365E+04 0.24611E+00 -0.76847E-02 2571 0.157E-01 0.194E+00
RMM: 4 -0.157746694107E+04 -0.75269E+00 -0.83550E-02 2560 0.147E-01 0.659E+00
RMM: 5 -0.157677338088E+04 0.69356E+00 -0.56524E-02 2547 0.131E-01 0.167E+00
RMM: 6 -0.157665777085E+04 0.11561E+00 -0.14906E-02 2454 0.806E-02 0.519E-01
RMM: 7 -0.157665775031E+04 0.20539E-04 -0.75950E-03 2556 0.494E-02 0.459E-01
RMM: 8 -0.157666455053E+04 -0.68002E-02 -0.56943E-03 2563 0.385E-02 0.679E-01
RMM: 9 -0.157665152279E+04 0.13028E-01 -0.32417E-03 2515 0.336E-02 0.281E-01
RMM: 10 -0.157665185621E+04 -0.33342E-03 -0.20295E-03 2521 0.273E-02 0.235E-01
RMM: 11 -0.157665076536E+04 0.10908E-02 -0.91143E-04 2443 0.203E-02 0.148E-01
RMM: 12 -0.157665048191E+04 0.28345E-03 -0.33787E-04 2411 0.126E-02 0.106E-01
RMM: 13 -0.157665039485E+04 0.87063E-04 -0.14015E-04 2342 0.771E-03 0.602E-02
RMM: 14 -0.157665034502E+04 0.49833E-04 -0.60854E-05 2026 0.481E-03 0.329E-02
RMM: 15 -0.157665033658E+04 0.84425E-05 -0.26229E-05 1594 0.312E-03
824 T= 1516. E= -.14730022E+04 F= -.15766503E+04 E0= -.15766553E+04 EK= 0.56243E+02 SP= 0.47E+02 SK= 0.20E+00
Information: wavefunction orthogonal band 1210 0.8771
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157635250302E+04 0.29784E+00 -0.16489E+00 2420 0.947E-01 0.719E-01
RMM: 2 -0.157640107509E+04 -0.48572E-01 -0.38233E-01 2874 0.342E-01 0.753E-01
RMM: 3 -0.157710878218E+04 -0.70771E+00 -0.10385E-01 2603 0.171E-01 0.533E+00
RMM: 4 -0.157649168044E+04 0.61710E+00 -0.55268E-02 2471 0.137E-01 0.225E+00
RMM: 5 -0.157646344310E+04 0.28237E-01 -0.23640E-02 2490 0.941E-02 0.196E+00
RMM: 6 -0.157644537901E+04 0.18064E-01 -0.13874E-02 2615 0.574E-02 0.132E+00
RMM: 7 -0.157639880466E+04 0.46574E-01 -0.67319E-03 2501 0.486E-02 0.512E-01
RMM: 8 -0.157640214433E+04 -0.33397E-02 -0.47386E-03 2546 0.372E-02 0.660E-01
RMM: 9 -0.157639311283E+04 0.90315E-02 -0.26263E-03 2505 0.310E-02 0.285E-01
RMM: 10 -0.157639287722E+04 0.23561E-03 -0.16259E-03 2497 0.262E-02 0.267E-01
RMM: 11 -0.157639277911E+04 0.98109E-04 -0.12355E-03 2524 0.223E-02 0.217E-01
RMM: 12 -0.157639222125E+04 0.55786E-03 -0.53372E-04 2437 0.160E-02 0.106E-01
RMM: 13 -0.157639211881E+04 0.10244E-03 -0.17528E-04 2333 0.888E-03 0.641E-02
RMM: 14 -0.157639207143E+04 0.47384E-04 -0.68003E-05 2107 0.488E-03 0.333E-02
RMM: 15 -0.157639206188E+04 0.95513E-05 -0.24683E-05 1583 0.299E-03
825 T= 1489. E= -.14729761E+04 F= -.15763921E+04 E0= -.15763922E+04 EK= 0.55254E+02 SP= 0.48E+02 SK= 0.21E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157590540075E+04 0.48667E+00 -0.15391E+00 2420 0.904E-01 0.691E-01
RMM: 2 -0.157612185302E+04 -0.21645E+00 -0.40443E-01 2873 0.339E-01 0.243E+00
RMM: 3 -0.157601731647E+04 0.10454E+00 -0.71809E-02 2632 0.148E-01 0.176E+00
RMM: 4 -0.157666656393E+04 -0.64925E+00 -0.68071E-02 2537 0.133E-01 0.621E+00
RMM: 5 -0.157605737946E+04 0.60918E+00 -0.42354E-02 2542 0.113E-01 0.164E+00
RMM: 6 -0.157595611729E+04 0.10126E+00 -0.14777E-02 2477 0.776E-02 0.697E-01
RMM: 7 -0.157595465962E+04 0.14577E-02 -0.86056E-03 2591 0.487E-02 0.458E-01
RMM: 8 -0.157596597148E+04 -0.11312E-01 -0.61401E-03 2570 0.389E-02 0.678E-01
RMM: 9 -0.157594766985E+04 0.18302E-01 -0.32132E-03 2510 0.328E-02 0.241E-01
RMM: 10 -0.157594785980E+04 -0.18994E-03 -0.15093E-03 2470 0.243E-02 0.232E-01
RMM: 11 -0.157594696260E+04 0.89719E-03 -0.89746E-04 2449 0.192E-02 0.137E-01
RMM: 12 -0.157594660578E+04 0.35682E-03 -0.35434E-04 2412 0.131E-02 0.685E-02
RMM: 13 -0.157594654294E+04 0.62841E-04 -0.12769E-04 2356 0.733E-03 0.508E-02
RMM: 14 -0.157594652706E+04 0.15888E-04 -0.53686E-05 1885 0.428E-03 0.333E-02
RMM: 15 -0.157594651237E+04 0.14689E-04 -0.22393E-05 1531 0.297E-03 0.177E-02
RMM: 16 -0.157594651165E+04 0.71774E-06 -0.10525E-05 1373 0.200E-03
826 T= 1458. E= -.14729586E+04 F= -.15759465E+04 E0= -.15759403E+04 EK= 0.54093E+02 SP= 0.49E+02 SK= 0.19E+00
Information: wavefunction orthogonal band 1204 0.8988
Information: wavefunction orthogonal band 1206 0.8995
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157555384464E+04 0.39267E+00 -0.14703E+00 2420 0.874E-01 0.627E-01
RMM: 2 -0.157575770721E+04 -0.20386E+00 -0.39785E-01 2865 0.334E-01 0.251E+00
RMM: 3 -0.157566287334E+04 0.94834E-01 -0.68667E-02 2602 0.147E-01 0.162E+00
RMM: 4 -0.157625745091E+04 -0.59458E+00 -0.65910E-02 2601 0.120E-01 0.451E+00
RMM: 5 -0.157568095956E+04 0.57649E+00 -0.31259E-02 2517 0.986E-02 0.209E+00
RMM: 6 -0.157560785019E+04 0.73109E-01 -0.21330E-02 2571 0.792E-02 0.755E-01
RMM: 7 -0.157559748431E+04 0.10366E-01 -0.66444E-03 2484 0.481E-02 0.459E-01
RMM: 8 -0.157561084289E+04 -0.13359E-01 -0.59634E-03 2638 0.356E-02 0.573E-01
RMM: 9 -0.157559578566E+04 0.15057E-01 -0.30477E-03 2558 0.293E-02 0.245E-01
RMM: 10 -0.157559560335E+04 0.18231E-03 -0.14054E-03 2489 0.228E-02 0.204E-01
RMM: 11 -0.157559497639E+04 0.62696E-03 -0.79753E-04 2469 0.177E-02 0.132E-01
RMM: 12 -0.157559450478E+04 0.47160E-03 -0.34058E-04 2417 0.126E-02 0.701E-02
RMM: 13 -0.157559444955E+04 0.55233E-04 -0.10571E-04 2313 0.708E-03 0.497E-02
RMM: 14 -0.157559441945E+04 0.30094E-04 -0.47635E-05 1834 0.414E-03 0.279E-02
RMM: 15 -0.157559441540E+04 0.40588E-05 -0.18298E-05 1435 0.273E-03
827 T= 1431. E= -.14729376E+04 F= -.15755944E+04 E0= -.15755812E+04 EK= 0.53080E+02 SP= 0.49E+02 SK= 0.17E+00
Information: wavefunction orthogonal band 1210 0.8691
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157558631924E+04 0.81002E-02 -0.14448E+00 2420 0.872E-01 0.624E-01
RMM: 2 -0.157573836884E+04 -0.15205E+00 -0.36954E-01 2879 0.326E-01 0.214E+00
RMM: 3 -0.157569939992E+04 0.38969E-01 -0.63304E-02 2616 0.140E-01 0.179E+00
RMM: 4 -0.157590243787E+04 -0.20304E+00 -0.42094E-02 2631 0.103E-01 0.256E+00
RMM: 5 -0.157570014224E+04 0.20230E+00 -0.18425E-02 2511 0.738E-02 0.240E+00
RMM: 6 -0.157563759751E+04 0.62545E-01 -0.16510E-02 2596 0.682E-02 0.722E-01
RMM: 7 -0.157562588450E+04 0.11713E-01 -0.45285E-03 2448 0.431E-02 0.424E-01
RMM: 8 -0.157563872886E+04 -0.12844E-01 -0.45440E-03 2580 0.347E-02 0.675E-01
RMM: 9 -0.157562551546E+04 0.13213E-01 -0.31262E-03 2564 0.314E-02 0.263E-01
RMM: 10 -0.157562427798E+04 0.12375E-02 -0.12765E-03 2460 0.238E-02 0.166E-01
RMM: 11 -0.157562445246E+04 -0.17448E-03 -0.69980E-04 2446 0.171E-02 0.137E-01
RMM: 12 -0.157562404025E+04 0.41221E-03 -0.31003E-04 2430 0.114E-02 0.784E-02
RMM: 13 -0.157562391211E+04 0.12814E-03 -0.10821E-04 2334 0.664E-03 0.410E-02
RMM: 14 -0.157562387172E+04 0.40389E-04 -0.40927E-05 1750 0.385E-03 0.296E-02
RMM: 15 -0.157562385968E+04 0.12047E-04 -0.16254E-05 1406 0.252E-03 0.169E-02
RMM: 16 -0.157562385780E+04 0.18718E-05 -0.79300E-06 1374 0.176E-03
828 T= 1416. E= -.14729119E+04 F= -.15756239E+04 E0= -.15756056E+04 EK= 0.52523E+02 SP= 0.50E+02 SK= 0.13E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157628123909E+04 -0.65738E+00 -0.13879E+00 2420 0.852E-01 0.644E-01
RMM: 2 -0.157632418972E+04 -0.42951E-01 -0.35939E-01 2901 0.315E-01 0.663E-01
RMM: 3 -0.157700420067E+04 -0.68001E+00 -0.81599E-02 2571 0.155E-01 0.520E+00
RMM: 4 -0.157637130900E+04 0.63289E+00 -0.38403E-02 2453 0.118E-01 0.144E+00
RMM: 5 -0.157634554521E+04 0.25764E-01 -0.17248E-02 2524 0.773E-02 0.784E-01
RMM: 6 -0.157639881588E+04 -0.53271E-01 -0.94111E-03 2571 0.480E-02 0.218E+00
RMM: 7 -0.157632120817E+04 0.77608E-01 -0.58882E-03 2519 0.441E-02 0.501E-01
RMM: 8 -0.157633000512E+04 -0.87969E-02 -0.46812E-03 2584 0.372E-02 0.671E-01
RMM: 9 -0.157631905293E+04 0.10952E-01 -0.23992E-03 2521 0.285E-02 0.254E-01
RMM: 10 -0.157631858747E+04 0.46547E-03 -0.10707E-03 2460 0.214E-02 0.206E-01
RMM: 11 -0.157631872483E+04 -0.13736E-03 -0.80688E-04 2496 0.182E-02 0.173E-01
RMM: 12 -0.157631825401E+04 0.47082E-03 -0.40146E-04 2429 0.137E-02 0.772E-02
RMM: 13 -0.157631817954E+04 0.74473E-04 -0.12951E-04 2333 0.745E-03 0.512E-02
RMM: 14 -0.157631814843E+04 0.31106E-04 -0.56984E-05 1974 0.435E-03 0.375E-02
RMM: 15 -0.157631812694E+04 0.21492E-04 -0.22219E-05 1535 0.287E-03 0.203E-02
RMM: 16 -0.157631812788E+04 -0.94641E-06 -0.92123E-06 1373 0.188E-03
829 T= 1420. E= -.14729146E+04 F= -.15763181E+04 E0= -.15762972E+04 EK= 0.52679E+02 SP= 0.51E+02 SK= 0.10E+00
Information: wavefunction orthogonal band 1205 0.8742
Information: wavefunction orthogonal band 1208 0.8952
Information: wavefunction orthogonal band 1209 0.8939
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157757796513E+04 -0.12598E+01 -0.11821E+00 2420 0.787E-01 0.623E-01
RMM: 2 -0.157761987474E+04 -0.41910E-01 -0.31062E-01 2889 0.291E-01 0.793E-01
RMM: 3 -0.157810753951E+04 -0.48766E+00 -0.69063E-02 2584 0.142E-01 0.427E+00
RMM: 4 -0.157775853154E+04 0.34901E+00 -0.44159E-02 2477 0.118E-01 0.305E+00
RMM: 5 -0.157777399288E+04 -0.15461E-01 -0.24411E-02 2527 0.921E-02 0.251E+00
RMM: 6 -0.157762521695E+04 0.14878E+00 -0.10466E-02 2494 0.587E-02 0.734E-01
RMM: 7 -0.157761844442E+04 0.67725E-02 -0.57047E-03 2529 0.443E-02 0.505E-01
RMM: 8 -0.157761498677E+04 0.34576E-02 -0.36728E-03 2521 0.325E-02 0.540E-01
RMM: 9 -0.157761027700E+04 0.47098E-02 -0.16380E-03 2465 0.256E-02 0.216E-01
RMM: 10 -0.157761035398E+04 -0.76976E-04 -0.87203E-04 2463 0.189E-02 0.211E-01
RMM: 11 -0.157761021799E+04 0.13598E-03 -0.68860E-04 2508 0.166E-02 0.139E-01
RMM: 12 -0.157760997814E+04 0.23985E-03 -0.35115E-04 2443 0.127E-02 0.820E-02
RMM: 13 -0.157760988998E+04 0.88164E-04 -0.13028E-04 2322 0.754E-03 0.515E-02
RMM: 14 -0.157760986811E+04 0.21865E-04 -0.55274E-05 1930 0.443E-03 0.332E-02
RMM: 15 -0.157760985646E+04 0.11651E-04 -0.20871E-05 1513 0.284E-03 0.174E-02
RMM: 16 -0.157760985862E+04 -0.21542E-05 -0.85914E-06 1373 0.177E-03
830 T= 1441. E= -.14729552E+04 F= -.15776099E+04 E0= -.15775874E+04 EK= 0.53459E+02 SP= 0.51E+02 SK= 0.79E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157895206351E+04 -0.13422E+01 -0.11357E+00 2420 0.766E-01 0.614E-01
RMM: 2 -0.157903224460E+04 -0.80181E-01 -0.30405E-01 2894 0.288E-01 0.123E+00
RMM: 3 -0.157916311313E+04 -0.13087E+00 -0.53172E-02 2646 0.125E-01 0.291E+00
RMM: 4 -0.157917016679E+04 -0.70537E-02 -0.44478E-02 2534 0.112E-01 0.217E+00
RMM: 5 -0.157901547774E+04 0.15469E+00 -0.16976E-02 2454 0.808E-02 0.123E+00
RMM: 6 -0.157899447537E+04 0.21002E-01 -0.67551E-03 2609 0.424E-02 0.750E-01
RMM: 7 -0.157898482378E+04 0.96516E-02 -0.33985E-03 2489 0.347E-02 0.327E-01
RMM: 8 -0.157898499530E+04 -0.17152E-03 -0.16141E-03 2446 0.252E-02 0.260E-01
RMM: 9 -0.157898689577E+04 -0.19005E-02 -0.14729E-03 2558 0.207E-02 0.331E-01
RMM: 10 -0.157898541063E+04 0.14851E-02 -0.15173E-03 2661 0.201E-02 0.254E-01
RMM: 11 -0.157898363040E+04 0.17802E-02 -0.73591E-04 2514 0.166E-02 0.123E-01
RMM: 12 -0.157898340129E+04 0.22912E-03 -0.26310E-04 2412 0.112E-02 0.645E-02
RMM: 13 -0.157898335348E+04 0.47801E-04 -0.81444E-05 2285 0.603E-03 0.389E-02
RMM: 14 -0.157898334630E+04 0.71797E-05 -0.31883E-05 1678 0.357E-03
831 T= 1465. E= -.14730106E+04 F= -.15789833E+04 E0= -.15789591E+04 EK= 0.54351E+02 SP= 0.52E+02 SK= 0.65E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157976939194E+04 -0.78604E+00 -0.12425E+00 2422 0.803E-01 0.636E-01
RMM: 2 -0.157993743490E+04 -0.16804E+00 -0.32295E-01 2894 0.303E-01 0.199E+00
RMM: 3 -0.157988625076E+04 0.51184E-01 -0.53851E-02 2628 0.129E-01 0.222E+00
RMM: 4 -0.157998653407E+04 -0.10028E+00 -0.53434E-02 2593 0.115E-01 0.203E+00
RMM: 5 -0.158001681743E+04 -0.30283E-01 -0.29257E-02 2509 0.945E-02 0.314E+00
RMM: 6 -0.157981354279E+04 0.20327E+00 -0.10995E-02 2459 0.624E-02 0.780E-01
RMM: 7 -0.157980393196E+04 0.96108E-02 -0.57328E-03 2540 0.456E-02 0.336E-01
RMM: 8 -0.157981390554E+04 -0.99736E-02 -0.43817E-03 2549 0.348E-02 0.632E-01
RMM: 9 -0.157980334597E+04 0.10560E-01 -0.24462E-03 2524 0.280E-02 0.257E-01
RMM: 10 -0.157980323830E+04 0.10767E-03 -0.12769E-03 2471 0.230E-02 0.190E-01
RMM: 11 -0.157980264551E+04 0.59279E-03 -0.72187E-04 2470 0.170E-02 0.132E-01
RMM: 12 -0.157980230488E+04 0.34063E-03 -0.31576E-04 2455 0.114E-02 0.783E-02
RMM: 13 -0.157980208719E+04 0.21769E-03 -0.11194E-04 2326 0.670E-03 0.424E-02
RMM: 14 -0.157980206803E+04 0.19154E-04 -0.47314E-05 1823 0.413E-03 0.330E-02
RMM: 15 -0.157980205603E+04 0.11998E-04 -0.17793E-05 1437 0.267E-03 0.178E-02
RMM: 16 -0.157980205109E+04 0.49468E-05 -0.85015E-06 1372 0.185E-03
832 T= 1476. E= -.14730309E+04 F= -.15798021E+04 E0= -.15797764E+04 EK= 0.54749E+02 SP= 0.52E+02 SK= 0.57E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157980614879E+04 -0.40928E-02 -0.14523E+00 2420 0.853E-01 0.604E-01
RMM: 2 -0.157987532462E+04 -0.69176E-01 -0.37543E-01 2896 0.326E-01 0.124E+00
RMM: 3 -0.158006174778E+04 -0.18642E+00 -0.64454E-02 2628 0.140E-01 0.339E+00
RMM: 4 -0.158007640882E+04 -0.14661E-01 -0.34758E-02 2493 0.108E-01 0.281E+00
RMM: 5 -0.157993154498E+04 0.14486E+00 -0.17064E-02 2500 0.756E-02 0.172E+00
RMM: 6 -0.157985720791E+04 0.74337E-01 -0.11386E-02 2522 0.598E-02 0.556E-01
RMM: 7 -0.157985119946E+04 0.60085E-02 -0.39836E-03 2485 0.386E-02 0.479E-01
RMM: 8 -0.157985341500E+04 -0.22155E-02 -0.33183E-03 2552 0.304E-02 0.577E-01
RMM: 9 -0.157984618670E+04 0.72283E-02 -0.17818E-03 2499 0.258E-02 0.284E-01
RMM: 10 -0.157984599154E+04 0.19516E-03 -0.12373E-03 2510 0.227E-02 0.218E-01
RMM: 11 -0.157984593943E+04 0.52108E-04 -0.85542E-04 2480 0.192E-02 0.136E-01
RMM: 12 -0.157984565195E+04 0.28748E-03 -0.40687E-04 2451 0.130E-02 0.963E-02
RMM: 13 -0.157984542590E+04 0.22605E-03 -0.14368E-04 2357 0.784E-03 0.460E-02
RMM: 14 -0.157984539115E+04 0.34750E-04 -0.57331E-05 1917 0.427E-03 0.273E-02
RMM: 15 -0.157984539061E+04 0.54079E-06 -0.21686E-05 1522 0.281E-03
833 T= 1468. E= -.14730005E+04 F= -.15798454E+04 E0= -.15798209E+04 EK= 0.54444E+02 SP= 0.52E+02 SK= 0.50E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157941680550E+04 0.42859E+00 -0.15534E+00 2420 0.873E-01 0.630E-01
RMM: 2 -0.157951282364E+04 -0.96018E-01 -0.42541E-01 2913 0.337E-01 0.150E+00
RMM: 3 -0.157961075529E+04 -0.97932E-01 -0.65973E-02 2660 0.142E-01 0.242E+00
RMM: 4 -0.157983882557E+04 -0.22807E+00 -0.43076E-02 2566 0.107E-01 0.326E+00
RMM: 5 -0.157950169413E+04 0.33713E+00 -0.17198E-02 2489 0.778E-02 0.155E+00
RMM: 6 -0.157947192521E+04 0.29769E-01 -0.12604E-02 2542 0.626E-02 0.633E-01
RMM: 7 -0.157946580475E+04 0.61205E-02 -0.51574E-03 2493 0.426E-02 0.478E-01
RMM: 8 -0.157946830960E+04 -0.25048E-02 -0.35214E-03 2537 0.316E-02 0.584E-01
RMM: 9 -0.157946197399E+04 0.63356E-02 -0.24545E-03 2531 0.291E-02 0.253E-01
RMM: 10 -0.157946163183E+04 0.34216E-03 -0.13679E-03 2488 0.228E-02 0.222E-01
RMM: 11 -0.157946099848E+04 0.63335E-03 -0.74050E-04 2465 0.178E-02 0.142E-01
RMM: 12 -0.157946072533E+04 0.27316E-03 -0.32444E-04 2423 0.122E-02 0.759E-02
RMM: 13 -0.157946064649E+04 0.78838E-04 -0.13095E-04 2385 0.711E-03 0.507E-02
RMM: 14 -0.157946059356E+04 0.52929E-04 -0.46220E-05 1800 0.418E-03 0.306E-02
RMM: 15 -0.157946057894E+04 0.14616E-04 -0.18849E-05 1457 0.274E-03 0.180E-02
RMM: 16 -0.157946057653E+04 0.24130E-05 -0.88664E-06 1371 0.183E-03
834 T= 1449. E= -.14729687E+04 F= -.15794606E+04 E0= -.15794393E+04 EK= 0.53745E+02 SP= 0.53E+02 SK= 0.40E-01
Information: wavefunction orthogonal band 1206 0.8920
Information: wavefunction orthogonal band 1207 0.8918
Information: wavefunction orthogonal band 1209 0.8944
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157902577029E+04 0.43481E+00 -0.14034E+00 2421 0.829E-01 0.571E-01
RMM: 2 -0.157907814541E+04 -0.52375E-01 -0.38472E-01 2930 0.317E-01 0.830E-01
RMM: 3 -0.157942527108E+04 -0.34713E+00 -0.70670E-02 2605 0.145E-01 0.417E+00
RMM: 4 -0.157917896200E+04 0.24631E+00 -0.44307E-02 2499 0.116E-01 0.199E+00
RMM: 5 -0.157912863020E+04 0.50332E-01 -0.16411E-02 2460 0.799E-02 0.149E+00
RMM: 6 -0.157909966155E+04 0.28969E-01 -0.81314E-03 2556 0.478E-02 0.123E+00
RMM: 7 -0.157907415231E+04 0.25509E-01 -0.59763E-03 2583 0.413E-02 0.451E-01
RMM: 8 -0.157907222292E+04 0.19294E-02 -0.36658E-03 2558 0.312E-02 0.453E-01
RMM: 9 -0.157906711386E+04 0.51091E-02 -0.16646E-03 2474 0.254E-02 0.275E-01
RMM: 10 -0.157906623755E+04 0.87631E-03 -0.97884E-04 2468 0.210E-02 0.195E-01
RMM: 11 -0.157906637924E+04 -0.14169E-03 -0.82549E-04 2526 0.178E-02 0.152E-01
RMM: 12 -0.157906582834E+04 0.55090E-03 -0.38443E-04 2454 0.127E-02 0.799E-02
RMM: 13 -0.157906569993E+04 0.12841E-03 -0.11755E-04 2323 0.725E-03 0.368E-02
RMM: 14 -0.157906568047E+04 0.19462E-04 -0.46001E-05 1765 0.381E-03 0.253E-02
RMM: 15 -0.157906567659E+04 0.38758E-05 -0.16595E-05 1423 0.243E-03
835 T= 1430. E= -.14729573E+04 F= -.15790657E+04 E0= -.15790457E+04 EK= 0.53064E+02 SP= 0.53E+02 SK= 0.28E-01
Information: wavefunction orthogonal band 1208 0.8920
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157874225254E+04 0.32343E+00 -0.12739E+00 2420 0.793E-01 0.546E-01
RMM: 2 -0.157877560055E+04 -0.33348E-01 -0.34481E-01 2946 0.302E-01 0.431E-01
RMM: 3 -0.157907391196E+04 -0.29831E+00 -0.65311E-02 2559 0.145E-01 0.443E+00
RMM: 4 -0.157890605664E+04 0.16786E+00 -0.31623E-02 2488 0.103E-01 0.170E+00
RMM: 5 -0.157879842618E+04 0.10763E+00 -0.13739E-02 2506 0.716E-02 0.851E-01
RMM: 6 -0.157883705945E+04 -0.38633E-01 -0.83755E-03 2630 0.447E-02 0.146E+00
RMM: 7 -0.157878383693E+04 0.53223E-01 -0.50364E-03 2522 0.397E-02 0.444E-01
RMM: 8 -0.157878467651E+04 -0.83958E-03 -0.36169E-03 2567 0.318E-02 0.541E-01
RMM: 9 -0.157877867079E+04 0.60057E-02 -0.16377E-03 2488 0.251E-02 0.235E-01
RMM: 10 -0.157877822302E+04 0.44777E-03 -0.84285E-04 2462 0.190E-02 0.171E-01
RMM: 11 -0.157877819137E+04 0.31652E-04 -0.65356E-04 2506 0.164E-02 0.142E-01
RMM: 12 -0.157877801170E+04 0.17967E-03 -0.35215E-04 2464 0.123E-02 0.892E-02
RMM: 13 -0.157877787480E+04 0.13690E-03 -0.11713E-04 2315 0.732E-03 0.458E-02
RMM: 14 -0.157877784526E+04 0.29537E-04 -0.44270E-05 1760 0.399E-03 0.286E-02
RMM: 15 -0.157877784005E+04 0.52164E-05 -0.15787E-05 1393 0.251E-03
836 T= 1416. E= -.14729703E+04 F= -.15787778E+04 E0= -.15787571E+04 EK= 0.52530E+02 SP= 0.53E+02 SK= 0.16E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157844820889E+04 0.32964E+00 -0.12995E+00 2420 0.806E-01 0.550E-01
RMM: 2 -0.157851732681E+04 -0.69118E-01 -0.33336E-01 2907 0.306E-01 0.123E+00
RMM: 3 -0.157861498606E+04 -0.97659E-01 -0.56448E-02 2686 0.129E-01 0.230E+00
RMM: 4 -0.157858397296E+04 0.31013E-01 -0.30778E-02 2524 0.974E-02 0.272E+00
RMM: 5 -0.157862875793E+04 -0.44785E-01 -0.19373E-02 2537 0.780E-02 0.220E+00
RMM: 6 -0.157849476415E+04 0.13399E+00 -0.86749E-03 2483 0.551E-02 0.544E-01
RMM: 7 -0.157848793181E+04 0.68323E-02 -0.45821E-03 2538 0.397E-02 0.393E-01
RMM: 8 -0.157849062655E+04 -0.26947E-02 -0.35622E-03 2557 0.307E-02 0.604E-01
RMM: 9 -0.157848316428E+04 0.74623E-02 -0.19543E-03 2505 0.273E-02 0.227E-01
RMM: 10 -0.157848317209E+04 -0.78109E-05 -0.12002E-03 2517 0.215E-02 0.193E-01
RMM: 11 -0.157848269429E+04 0.47780E-03 -0.73082E-04 2494 0.171E-02 0.148E-01
RMM: 12 -0.157848238124E+04 0.31304E-03 -0.30250E-04 2420 0.119E-02 0.698E-02
RMM: 13 -0.157848231076E+04 0.70484E-04 -0.10136E-04 2332 0.653E-03 0.454E-02
RMM: 14 -0.157848228162E+04 0.29137E-04 -0.37982E-05 1713 0.369E-03 0.203E-02
RMM: 15 -0.157848227364E+04 0.79799E-05 -0.13592E-05 1371 0.234E-03
837 T= 1404. E= -.14729677E+04 F= -.15784823E+04 E0= -.15784604E+04 EK= 0.52078E+02 SP= 0.53E+02 SK= 0.57E-02
Information: wavefunction orthogonal band 1210 0.8953
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157819928611E+04 0.28300E+00 -0.13406E+00 2421 0.822E-01 0.536E-01
RMM: 2 -0.157832523577E+04 -0.12595E+00 -0.33704E-01 2889 0.313E-01 0.198E+00
RMM: 3 -0.157828877474E+04 0.36461E-01 -0.56479E-02 2706 0.130E-01 0.168E+00
RMM: 4 -0.157834019134E+04 -0.51417E-01 -0.26968E-02 2542 0.940E-02 0.250E+00
RMM: 5 -0.157834835650E+04 -0.81652E-02 -0.16895E-02 2509 0.717E-02 0.192E+00
RMM: 6 -0.157824392676E+04 0.10443E+00 -0.83345E-03 2527 0.526E-02 0.496E-01
RMM: 7 -0.157824125181E+04 0.26750E-02 -0.38875E-03 2560 0.352E-02 0.469E-01
RMM: 8 -0.157824147390E+04 -0.22209E-03 -0.35347E-03 2583 0.308E-02 0.576E-01
RMM: 9 -0.157823482231E+04 0.66516E-02 -0.19771E-03 2513 0.276E-02 0.271E-01
RMM: 10 -0.157823401434E+04 0.80796E-03 -0.11334E-03 2486 0.222E-02 0.149E-01
RMM: 11 -0.157823395094E+04 0.63407E-04 -0.60046E-04 2457 0.159E-02 0.111E-01
RMM: 12 -0.157823383945E+04 0.11149E-03 -0.23763E-04 2412 0.100E-02 0.641E-02
RMM: 13 -0.157823372835E+04 0.11111E-03 -0.79640E-05 2201 0.556E-03 0.336E-02
RMM: 14 -0.157823369454E+04 0.33811E-04 -0.29607E-05 1634 0.309E-03 0.224E-02
RMM: 15 -0.157823369168E+04 0.28509E-05 -0.10119E-05 1371 0.195E-03
838 T= 1396. E= -.14729504E+04 F= -.15782337E+04 E0= -.15782111E+04 EK= 0.51772E+02 SP= 0.54E+02 SK= 0.39E-03
Information: wavefunction orthogonal band 1209 0.8969
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157829429093E+04 -0.60596E-01 -0.13403E+00 2420 0.822E-01 0.536E-01
RMM: 2 -0.157841934017E+04 -0.12505E+00 -0.33959E-01 2896 0.314E-01 0.187E+00
RMM: 3 -0.157837505395E+04 0.44286E-01 -0.54114E-02 2709 0.128E-01 0.170E+00
RMM: 4 -0.157849864885E+04 -0.12359E+00 -0.33917E-02 2584 0.974E-02 0.224E+00
RMM: 5 -0.157851651369E+04 -0.17865E-01 -0.20939E-02 2512 0.778E-02 0.261E+00
RMM: 6 -0.157833887155E+04 0.17764E+00 -0.12511E-02 2520 0.635E-02 0.540E-01
RMM: 7 -0.157833659576E+04 0.22758E-02 -0.48461E-03 2544 0.408E-02 0.552E-01
RMM: 8 -0.157833460471E+04 0.19911E-02 -0.37454E-03 2548 0.332E-02 0.505E-01
RMM: 9 -0.157832957590E+04 0.50288E-02 -0.16682E-03 2458 0.268E-02 0.217E-01
RMM: 10 -0.157832915739E+04 0.41852E-03 -0.10102E-03 2469 0.207E-02 0.162E-01
RMM: 11 -0.157832914938E+04 0.80089E-05 -0.58629E-04 2455 0.160E-02 0.135E-01
RMM: 12 -0.157832887788E+04 0.27150E-03 -0.23308E-04 2386 0.106E-02 0.545E-02
RMM: 13 -0.157832885113E+04 0.26750E-04 -0.83753E-05 2238 0.563E-03 0.327E-02
RMM: 14 -0.157832884957E+04 0.15609E-05 -0.33853E-05 1685 0.318E-03
839 T= 1399. E= -.14729299E+04 F= -.15783288E+04 E0= -.15783061E+04 EK= 0.51901E+02 SP= 0.53E+02 SK= 0.14E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157900639278E+04 -0.67754E+00 -0.12221E+00 2420 0.780E-01 0.546E-01
RMM: 2 -0.157913198995E+04 -0.12560E+00 -0.33203E-01 2909 0.300E-01 0.185E+00
RMM: 3 -0.157909257513E+04 0.39415E-01 -0.51364E-02 2646 0.126E-01 0.175E+00
RMM: 4 -0.157921970762E+04 -0.12713E+00 -0.36788E-02 2532 0.104E-01 0.291E+00
RMM: 5 -0.157926610002E+04 -0.46392E-01 -0.26471E-02 2541 0.855E-02 0.251E+00
RMM: 6 -0.157905245384E+04 0.21365E+00 -0.13216E-02 2502 0.661E-02 0.618E-01
RMM: 7 -0.157904288380E+04 0.95700E-02 -0.45454E-03 2480 0.429E-02 0.409E-01
RMM: 8 -0.157905274039E+04 -0.98566E-02 -0.47007E-03 2633 0.326E-02 0.524E-01
RMM: 9 -0.157904142722E+04 0.11313E-01 -0.25200E-03 2583 0.264E-02 0.209E-01
RMM: 10 -0.157904053564E+04 0.89158E-03 -0.10266E-03 2461 0.201E-02 0.146E-01
RMM: 11 -0.157904045505E+04 0.80596E-04 -0.61811E-04 2471 0.156E-02 0.139E-01
RMM: 12 -0.157904002352E+04 0.43152E-03 -0.25568E-04 2411 0.109E-02 0.727E-02
RMM: 13 -0.157903996182E+04 0.61706E-04 -0.86440E-05 2281 0.614E-03 0.379E-02
RMM: 14 -0.157903994894E+04 0.12873E-04 -0.33349E-05 1652 0.348E-03 0.250E-02
RMM: 15 -0.157903994434E+04 0.46083E-05 -0.13715E-05 1383 0.227E-03
840 T= 1421. E= -.14729448E+04 F= -.15790399E+04 E0= -.15790181E+04 EK= 0.52699E+02 SP= 0.53E+02 SK= 0.75E-02
Information: wavefunction orthogonal band 1206 0.8941
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158019684414E+04 -0.11569E+01 -0.11661E+00 2420 0.758E-01 0.543E-01
RMM: 2 -0.158046347594E+04 -0.26663E+00 -0.34126E-01 2921 0.294E-01 0.299E+00
RMM: 3 -0.158024875906E+04 0.21472E+00 -0.53641E-02 2558 0.132E-01 0.113E+00
RMM: 4 -0.158055354887E+04 -0.30479E+00 -0.44562E-02 2624 0.104E-01 0.332E+00
RMM: 5 -0.158034566498E+04 0.20788E+00 -0.25697E-02 2522 0.853E-02 0.211E+00
RMM: 6 -0.158023207566E+04 0.11359E+00 -0.11936E-02 2497 0.667E-02 0.374E-01
RMM: 7 -0.158023372591E+04 -0.16503E-02 -0.60916E-03 2614 0.404E-02 0.329E-01
RMM: 8 -0.158024915810E+04 -0.15432E-01 -0.41064E-03 2581 0.308E-02 0.543E-01
RMM: 9 -0.158023211371E+04 0.17044E-01 -0.22529E-03 2533 0.257E-02 0.256E-01
RMM: 10 -0.158023093717E+04 0.11765E-02 -0.11562E-03 2511 0.202E-02 0.136E-01
RMM: 11 -0.158023064486E+04 0.29231E-03 -0.46872E-04 2421 0.144E-02 0.104E-01
RMM: 12 -0.158023053970E+04 0.10516E-03 -0.19498E-04 2352 0.914E-03 0.801E-02
RMM: 13 -0.158023044818E+04 0.91518E-04 -0.67412E-05 2167 0.551E-03 0.343E-02
RMM: 14 -0.158023044256E+04 0.56189E-05 -0.30216E-05 1636 0.332E-03
841 T= 1456. E= -.14729883E+04 F= -.15802304E+04 E0= -.15802095E+04 EK= 0.54019E+02 SP= 0.53E+02 SK= 0.15E-01
Information: wavefunction orthogonal band 1208 0.8808
Information: wavefunction orthogonal band 1209 0.8931
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158136050250E+04 -0.11301E+01 -0.11810E+00 2420 0.778E-01 0.606E-01
RMM: 2 -0.158143735527E+04 -0.76853E-01 -0.31709E-01 2935 0.290E-01 0.133E+00
RMM: 3 -0.158152873550E+04 -0.91380E-01 -0.51653E-02 2609 0.127E-01 0.241E+00
RMM: 4 -0.158148062315E+04 0.48112E-01 -0.27155E-02 2469 0.967E-02 0.216E+00
RMM: 5 -0.158150705897E+04 -0.26436E-01 -0.15547E-02 2521 0.698E-02 0.215E+00
RMM: 6 -0.158140195174E+04 0.10511E+00 -0.86289E-03 2495 0.541E-02 0.503E-01
RMM: 7 -0.158139898836E+04 0.29634E-02 -0.37663E-03 2467 0.383E-02 0.463E-01
RMM: 8 -0.158140177687E+04 -0.27885E-02 -0.37690E-03 2598 0.304E-02 0.509E-01
RMM: 9 -0.158139418770E+04 0.75892E-02 -0.22338E-03 2571 0.252E-02 0.227E-01
RMM: 10 -0.158139314971E+04 0.10380E-02 -0.10902E-03 2495 0.203E-02 0.180E-01
RMM: 11 -0.158139290792E+04 0.24180E-03 -0.71006E-04 2506 0.164E-02 0.155E-01
RMM: 12 -0.158139242698E+04 0.48094E-03 -0.27522E-04 2409 0.117E-02 0.551E-02
RMM: 13 -0.158139240666E+04 0.20311E-04 -0.80369E-05 2252 0.570E-03 0.361E-02
RMM: 14 -0.158139239909E+04 0.75713E-05 -0.31581E-05 1663 0.326E-03
842 T= 1492. E= -.14730257E+04 F= -.15813924E+04 E0= -.15813699E+04 EK= 0.55360E+02 SP= 0.53E+02 SK= 0.18E-01
Information: wavefunction orthogonal band 1210 0.8969
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158194680005E+04 -0.55439E+00 -0.12174E+00 2422 0.796E-01 0.644E-01
RMM: 2 -0.158201432807E+04 -0.67528E-01 -0.30703E-01 2904 0.295E-01 0.106E+00
RMM: 3 -0.158229402121E+04 -0.27969E+00 -0.62659E-02 2598 0.135E-01 0.392E+00
RMM: 4 -0.158216010640E+04 0.13391E+00 -0.48352E-02 2514 0.121E-01 0.207E+00
RMM: 5 -0.158212028268E+04 0.39824E-01 -0.24549E-02 2478 0.918E-02 0.241E+00
RMM: 6 -0.158200019545E+04 0.12009E+00 -0.11263E-02 2489 0.596E-02 0.873E-01
RMM: 7 -0.158198299968E+04 0.17196E-01 -0.54715E-03 2514 0.446E-02 0.432E-01
RMM: 8 -0.158198359880E+04 -0.59912E-03 -0.33628E-03 2557 0.300E-02 0.506E-01
RMM: 9 -0.158197845670E+04 0.51421E-02 -0.15942E-03 2466 0.246E-02 0.231E-01
RMM: 10 -0.158197851346E+04 -0.56760E-04 -0.10359E-03 2495 0.207E-02 0.216E-01
RMM: 11 -0.158197866231E+04 -0.14885E-03 -0.81875E-04 2530 0.177E-02 0.177E-01
RMM: 12 -0.158197803497E+04 0.62734E-03 -0.41944E-04 2458 0.136E-02 0.748E-02
RMM: 13 -0.158197793727E+04 0.97695E-04 -0.13785E-04 2332 0.764E-03 0.489E-02
RMM: 14 -0.158197791114E+04 0.26133E-04 -0.57710E-05 1969 0.437E-03 0.289E-02
RMM: 15 -0.158197790340E+04 0.77402E-05 -0.22250E-05 1517 0.296E-03
843 T= 1514. E= -.14730460E+04 F= -.15819779E+04 E0= -.15819511E+04 EK= 0.56153E+02 SP= 0.53E+02 SK= 0.18E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158168767932E+04 0.29023E+00 -0.12773E+00 2421 0.807E-01 0.657E-01
RMM: 2 -0.158176990641E+04 -0.82227E-01 -0.32784E-01 2904 0.306E-01 0.122E+00
RMM: 3 -0.158199260940E+04 -0.22270E+00 -0.63040E-02 2619 0.137E-01 0.354E+00
RMM: 4 -0.158192588782E+04 0.66722E-01 -0.53043E-02 2542 0.119E-01 0.214E+00
RMM: 5 -0.158204193950E+04 -0.11605E+00 -0.35037E-02 2531 0.992E-02 0.389E+00
RMM: 6 -0.158173686267E+04 0.30508E+00 -0.19844E-02 2519 0.796E-02 0.703E-01
RMM: 7 -0.158173348514E+04 0.33775E-02 -0.83392E-03 2568 0.508E-02 0.489E-01
RMM: 8 -0.158172684232E+04 0.66428E-02 -0.46713E-03 2539 0.347E-02 0.481E-01
RMM: 9 -0.158172167914E+04 0.51632E-02 -0.17710E-03 2429 0.271E-02 0.213E-01
RMM: 10 -0.158172163558E+04 0.43562E-04 -0.10030E-03 2451 0.206E-02 0.184E-01
RMM: 11 -0.158172173055E+04 -0.94971E-04 -0.74753E-04 2482 0.173E-02 0.186E-01
RMM: 12 -0.158172115550E+04 0.57505E-03 -0.36911E-04 2442 0.132E-02 0.777E-02
RMM: 13 -0.158172110612E+04 0.49377E-04 -0.13600E-04 2337 0.769E-03 0.545E-02
RMM: 14 -0.158172109037E+04 0.15752E-04 -0.54916E-05 1916 0.436E-03 0.338E-02
RMM: 15 -0.158172107430E+04 0.16068E-04 -0.24824E-05 1568 0.298E-03 0.216E-02
RMM: 16 -0.158172106950E+04 0.48026E-05 -0.10656E-05 1373 0.204E-03
844 T= 1513. E= -.14730391E+04 F= -.15817211E+04 E0= -.15816903E+04 EK= 0.56120E+02 SP= 0.53E+02 SK= 0.16E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158076984337E+04 0.95123E+00 -0.13869E+00 2420 0.837E-01 0.590E-01
RMM: 2 -0.158085978796E+04 -0.89945E-01 -0.35961E-01 2919 0.320E-01 0.151E+00
RMM: 3 -0.158091808759E+04 -0.58300E-01 -0.55784E-02 2652 0.132E-01 0.242E+00
RMM: 4 -0.158089460085E+04 0.23487E-01 -0.31863E-02 2560 0.982E-02 0.125E+00
RMM: 5 -0.158082084835E+04 0.73753E-01 -0.12383E-02 2468 0.657E-02 0.654E-01
RMM: 6 -0.158087351267E+04 -0.52664E-01 -0.78353E-03 2643 0.418E-02 0.155E+00
RMM: 7 -0.158081074249E+04 0.62770E-01 -0.48259E-03 2523 0.377E-02 0.372E-01
RMM: 8 -0.158081613592E+04 -0.53934E-02 -0.36818E-03 2600 0.311E-02 0.573E-01
RMM: 9 -0.158080825250E+04 0.78834E-02 -0.18293E-03 2506 0.260E-02 0.227E-01
RMM: 10 -0.158080799757E+04 0.25493E-03 -0.12123E-03 2530 0.217E-02 0.183E-01
RMM: 11 -0.158080768615E+04 0.31143E-03 -0.66430E-04 2469 0.168E-02 0.140E-01
RMM: 12 -0.158080734726E+04 0.33889E-03 -0.28848E-04 2427 0.116E-02 0.687E-02
RMM: 13 -0.158080728015E+04 0.67112E-04 -0.84782E-05 2274 0.619E-03 0.437E-02
RMM: 14 -0.158080726250E+04 0.17650E-04 -0.29104E-05 1628 0.339E-03 0.236E-02
RMM: 15 -0.158080726294E+04 -0.44014E-06 -0.11901E-05 1380 0.209E-03
845 T= 1495. E= -.14729960E+04 F= -.15808073E+04 E0= -.15807753E+04 EK= 0.55453E+02 SP= 0.52E+02 SK= 0.15E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157981696666E+04 0.99030E+00 -0.15130E+00 2420 0.872E-01 0.565E-01
RMM: 2 -0.157989078155E+04 -0.73815E-01 -0.40996E-01 2928 0.330E-01 0.119E+00
RMM: 3 -0.157999194102E+04 -0.10116E+00 -0.58766E-02 2643 0.136E-01 0.236E+00
RMM: 4 -0.157999626364E+04 -0.43226E-02 -0.25793E-02 2543 0.907E-02 0.191E+00
RMM: 5 -0.157989595749E+04 0.10031E+00 -0.10924E-02 2516 0.597E-02 0.156E+00
RMM: 6 -0.157986907871E+04 0.26879E-01 -0.81298E-03 2535 0.501E-02 0.515E-01
RMM: 7 -0.157986588486E+04 0.31938E-02 -0.37573E-03 2500 0.357E-02 0.470E-01
RMM: 8 -0.157986880664E+04 -0.29218E-02 -0.36851E-03 2614 0.307E-02 0.538E-01
RMM: 9 -0.157986040053E+04 0.84061E-02 -0.20724E-03 2531 0.272E-02 0.255E-01
RMM: 10 -0.157986011701E+04 0.28351E-03 -0.11969E-03 2497 0.223E-02 0.184E-01
RMM: 11 -0.157985999074E+04 0.12628E-03 -0.65750E-04 2467 0.168E-02 0.160E-01
RMM: 12 -0.157985968617E+04 0.30457E-03 -0.26711E-04 2373 0.115E-02 0.604E-02
RMM: 13 -0.157985964835E+04 0.37823E-04 -0.81291E-05 2298 0.595E-03 0.360E-02
RMM: 14 -0.157985963606E+04 0.12293E-04 -0.27370E-05 1612 0.314E-03 0.211E-02
RMM: 15 -0.157985963508E+04 0.97783E-06 -0.10127E-05 1373 0.197E-03
846 T= 1476. E= -.14729472E+04 F= -.15798596E+04 E0= -.15798274E+04 EK= 0.54760E+02 SP= 0.52E+02 SK= 0.17E-01
Information: wavefunction orthogonal band 1206 0.8884
Information: wavefunction orthogonal band 1209 0.8742
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157947341806E+04 0.38622E+00 -0.13562E+00 2420 0.817E-01 0.542E-01
RMM: 2 -0.157952877717E+04 -0.55359E-01 -0.38876E-01 2953 0.311E-01 0.743E-01
RMM: 3 -0.157979611536E+04 -0.26734E+00 -0.59790E-02 2634 0.134E-01 0.348E+00
RMM: 4 -0.157961381986E+04 0.18230E+00 -0.31988E-02 2490 0.104E-01 0.182E+00
RMM: 5 -0.157960710193E+04 0.67179E-02 -0.16679E-02 2497 0.768E-02 0.206E+00
RMM: 6 -0.157953333644E+04 0.73765E-01 -0.87773E-03 2532 0.508E-02 0.807E-01
RMM: 7 -0.157951591536E+04 0.17421E-01 -0.35509E-03 2463 0.388E-02 0.360E-01
RMM: 8 -0.157952605416E+04 -0.10139E-01 -0.35535E-03 2592 0.303E-02 0.577E-01
RMM: 9 -0.157951504966E+04 0.11005E-01 -0.21589E-03 2563 0.254E-02 0.227E-01
RMM: 10 -0.157951444767E+04 0.60199E-03 -0.11087E-03 2496 0.211E-02 0.162E-01
RMM: 11 -0.157951439042E+04 0.57248E-04 -0.57083E-04 2447 0.159E-02 0.942E-02
RMM: 12 -0.157951421580E+04 0.17462E-03 -0.21217E-04 2404 0.971E-03 0.726E-02
RMM: 13 -0.157951410235E+04 0.11345E-03 -0.84668E-05 2233 0.548E-03 0.316E-02
RMM: 14 -0.157951408214E+04 0.20213E-04 -0.29007E-05 1647 0.307E-03 0.227E-02
RMM: 15 -0.157951407260E+04 0.95415E-05 -0.11559E-05 1373 0.212E-03
847 T= 1473. E= -.14729459E+04 F= -.15795141E+04 E0= -.15794807E+04 EK= 0.54642E+02 SP= 0.52E+02 SK= 0.21E-01
Information: wavefunction orthogonal band 1210 0.8961
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157983426355E+04 -0.32018E+00 -0.12510E+00 2420 0.774E-01 0.509E-01
RMM: 2 -0.157989001341E+04 -0.55750E-01 -0.37509E-01 2960 0.299E-01 0.665E-01
RMM: 3 -0.158013400709E+04 -0.24399E+00 -0.56424E-02 2657 0.129E-01 0.329E+00
RMM: 4 -0.157997264002E+04 0.16137E+00 -0.32507E-02 2518 0.101E-01 0.180E+00
RMM: 5 -0.157990765068E+04 0.64989E-01 -0.13848E-02 2465 0.731E-02 0.128E+00
RMM: 6 -0.157990283583E+04 0.48148E-02 -0.73702E-03 2597 0.435E-02 0.106E+00
RMM: 7 -0.157987436837E+04 0.28467E-01 -0.37224E-03 2480 0.368E-02 0.292E-01
RMM: 8 -0.157987983723E+04 -0.54689E-02 -0.24499E-03 2553 0.273E-02 0.453E-01
RMM: 9 -0.157987524213E+04 0.45951E-02 -0.16214E-03 2557 0.214E-02 0.240E-01
RMM: 10 -0.157987408718E+04 0.11550E-02 -0.94466E-04 2512 0.189E-02 0.151E-01
RMM: 11 -0.157987410518E+04 -0.18000E-04 -0.64575E-04 2533 0.148E-02 0.132E-01
RMM: 12 -0.157987349519E+04 0.60999E-03 -0.25709E-04 2448 0.103E-02 0.574E-02
RMM: 13 -0.157987341851E+04 0.76686E-04 -0.79148E-05 2225 0.586E-03 0.393E-02
RMM: 14 -0.157987339915E+04 0.19354E-04 -0.31684E-05 1655 0.335E-03 0.250E-02
RMM: 15 -0.157987339532E+04 0.38338E-05 -0.11830E-05 1373 0.217E-03
848 T= 1489. E= -.14729751E+04 F= -.15798734E+04 E0= -.15798390E+04 EK= 0.55223E+02 SP= 0.52E+02 SK= 0.25E-01
Information: wavefunction orthogonal band 1208 0.8989
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158055645969E+04 -0.68306E+00 -0.13065E+00 2420 0.812E-01 0.609E-01
RMM: 2 -0.158059305913E+04 -0.36599E-01 -0.36556E-01 2949 0.302E-01 0.461E-01
RMM: 3 -0.158139597153E+04 -0.80291E+00 -0.85758E-02 2548 0.160E-01 0.638E+00
RMM: 4 -0.158064296748E+04 0.75300E+00 -0.40988E-02 2483 0.120E-01 0.109E+00
RMM: 5 -0.158061200744E+04 0.30960E-01 -0.16292E-02 2536 0.781E-02 0.939E-01
RMM: 6 -0.158065419668E+04 -0.42189E-01 -0.92463E-03 2605 0.480E-02 0.142E+00
RMM: 7 -0.158060017417E+04 0.54023E-01 -0.43762E-03 2529 0.354E-02 0.493E-01
RMM: 8 -0.158061571668E+04 -0.15543E-01 -0.54434E-03 2709 0.353E-02 0.649E-01
RMM: 9 -0.158059525176E+04 0.20465E-01 -0.25542E-03 2551 0.269E-02 0.214E-01
RMM: 10 -0.158059504293E+04 0.20883E-03 -0.12814E-03 2518 0.213E-02 0.177E-01
RMM: 11 -0.158059518450E+04 -0.14156E-03 -0.78209E-04 2512 0.168E-02 0.151E-01
RMM: 12 -0.158059467917E+04 0.50533E-03 -0.41561E-04 2472 0.128E-02 0.852E-02
RMM: 13 -0.158059451461E+04 0.16456E-03 -0.13768E-04 2322 0.789E-03 0.494E-02
RMM: 14 -0.158059450255E+04 0.12056E-04 -0.45651E-05 1841 0.446E-03 0.352E-02
RMM: 15 -0.158059448970E+04 0.12849E-04 -0.21139E-05 1495 0.271E-03 0.228E-02
RMM: 16 -0.158059448596E+04 0.37424E-05 -0.77827E-06 1363 0.180E-03
849 T= 1514. E= -.14730148E+04 F= -.15805945E+04 E0= -.15805610E+04 EK= 0.56170E+02 SP= 0.51E+02 SK= 0.24E-01
Information: wavefunction orthogonal band 1205 0.8997
Information: wavefunction orthogonal band 1207 0.8781
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158117675169E+04 -0.58226E+00 -0.12973E+00 2420 0.819E-01 0.628E-01
RMM: 2 -0.158124635153E+04 -0.69600E-01 -0.34426E-01 2924 0.302E-01 0.147E+00
RMM: 3 -0.158141622226E+04 -0.16987E+00 -0.57871E-02 2595 0.135E-01 0.316E+00
RMM: 4 -0.158131687967E+04 0.99343E-01 -0.30112E-02 2556 0.946E-02 0.163E+00
RMM: 5 -0.158128470389E+04 0.32176E-01 -0.12770E-02 2538 0.649E-02 0.169E+00
RMM: 6 -0.158122737857E+04 0.57325E-01 -0.80152E-03 2571 0.472E-02 0.660E-01
RMM: 7 -0.158121360218E+04 0.13776E-01 -0.37952E-03 2486 0.370E-02 0.334E-01
RMM: 8 -0.158121430777E+04 -0.70558E-03 -0.18221E-03 2476 0.262E-02 0.290E-01
RMM: 9 -0.158121734273E+04 -0.30350E-02 -0.17345E-03 2599 0.215E-02 0.403E-01
RMM: 10 -0.158121265926E+04 0.46835E-02 -0.12198E-03 2556 0.200E-02 0.211E-01
RMM: 11 -0.158121290611E+04 -0.24686E-03 -0.88776E-04 2580 0.177E-02 0.146E-01
RMM: 12 -0.158121224377E+04 0.66234E-03 -0.37722E-04 2460 0.124E-02 0.749E-02
RMM: 13 -0.158121213128E+04 0.11249E-03 -0.10150E-04 2302 0.678E-03 0.418E-02
RMM: 14 -0.158121209973E+04 0.31556E-04 -0.34230E-05 1674 0.362E-03 0.268E-02
RMM: 15 -0.158121209728E+04 0.24539E-05 -0.13330E-05 1377 0.227E-03
850 T= 1537. E= -.14730350E+04 F= -.15812121E+04 E0= -.15811819E+04 EK= 0.57024E+02 SP= 0.51E+02 SK= 0.20E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158136414698E+04 -0.15205E+00 -0.12939E+00 2420 0.808E-01 0.624E-01
RMM: 2 -0.158140591132E+04 -0.41764E-01 -0.36275E-01 2925 0.305E-01 0.631E-01
RMM: 3 -0.158163383219E+04 -0.22792E+00 -0.79806E-02 2575 0.154E-01 0.332E+00
RMM: 4 -0.158188117932E+04 -0.24735E+00 -0.49848E-02 2510 0.120E-01 0.408E+00
RMM: 5 -0.158140909127E+04 0.47209E+00 -0.20740E-02 2465 0.895E-02 0.598E-01
RMM: 6 -0.158149690580E+04 -0.87815E-01 -0.12004E-02 2565 0.582E-02 0.196E+00
RMM: 7 -0.158141184978E+04 0.85056E-01 -0.66067E-03 2565 0.410E-02 0.643E-01
RMM: 8 -0.158140802170E+04 0.38281E-02 -0.48140E-03 2579 0.371E-02 0.474E-01
RMM: 9 -0.158140278957E+04 0.52321E-02 -0.17423E-03 2470 0.254E-02 0.226E-01
RMM: 10 -0.158140206349E+04 0.72608E-03 -0.86133E-04 2462 0.184E-02 0.175E-01
RMM: 11 -0.158140231300E+04 -0.24951E-03 -0.76278E-04 2581 0.156E-02 0.147E-01
RMM: 12 -0.158140200524E+04 0.30777E-03 -0.53797E-04 2588 0.128E-02 0.961E-02
RMM: 13 -0.158140169649E+04 0.30875E-03 -0.17620E-04 2404 0.863E-03 0.542E-02
RMM: 14 -0.158140166690E+04 0.29593E-04 -0.59752E-05 2001 0.493E-03 0.363E-02
RMM: 15 -0.158140164942E+04 0.17480E-04 -0.24948E-05 1571 0.304E-03 0.215E-02
RMM: 16 -0.158140164688E+04 0.25354E-05 -0.86309E-06 1373 0.187E-03
851 T= 1548. E= -.14730313E+04 F= -.15814016E+04 E0= -.15813766E+04 EK= 0.57442E+02 SP= 0.51E+02 SK= 0.14E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158101644069E+04 0.38521E+00 -0.13744E+00 2421 0.817E-01 0.627E-01
RMM: 2 -0.158107998450E+04 -0.63544E-01 -0.39784E-01 2928 0.318E-01 0.110E+00
RMM: 3 -0.158134719901E+04 -0.26721E+00 -0.65336E-02 2595 0.141E-01 0.373E+00
RMM: 4 -0.158109654027E+04 0.25066E+00 -0.25817E-02 2487 0.976E-02 0.970E-01
RMM: 5 -0.158113061488E+04 -0.34075E-01 -0.13691E-02 2632 0.615E-02 0.170E+00
RMM: 6 -0.158107106889E+04 0.59546E-01 -0.66042E-03 2503 0.446E-02 0.735E-01
RMM: 7 -0.158106191553E+04 0.91534E-02 -0.39087E-03 2517 0.367E-02 0.390E-01
RMM: 8 -0.158106996465E+04 -0.80491E-02 -0.36832E-03 2617 0.300E-02 0.547E-01
RMM: 9 -0.158105910162E+04 0.10863E-01 -0.19688E-03 2527 0.249E-02 0.277E-01
RMM: 10 -0.158105846686E+04 0.63476E-03 -0.10640E-03 2503 0.202E-02 0.163E-01
RMM: 11 -0.158105840895E+04 0.57912E-04 -0.71955E-04 2511 0.168E-02 0.131E-01
RMM: 12 -0.158105826176E+04 0.14718E-03 -0.30513E-04 2444 0.115E-02 0.862E-02
RMM: 13 -0.158105811848E+04 0.14328E-03 -0.95364E-05 2294 0.659E-03 0.467E-02
RMM: 14 -0.158105808705E+04 0.31429E-04 -0.34528E-05 1693 0.366E-03 0.266E-02
RMM: 15 -0.158105808404E+04 0.30198E-05 -0.12952E-05 1374 0.230E-03
852 T= 1544. E= -.14730161E+04 F= -.15810581E+04 E0= -.15810383E+04 EK= 0.57293E+02 SP= 0.51E+02 SK= 0.86E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158033462009E+04 0.72347E+00 -0.14576E+00 2420 0.833E-01 0.573E-01
RMM: 2 -0.158041140469E+04 -0.76785E-01 -0.42608E-01 2935 0.328E-01 0.121E+00
RMM: 3 -0.158055173688E+04 -0.14033E+00 -0.62979E-02 2642 0.139E-01 0.273E+00
RMM: 4 -0.158048544982E+04 0.66287E-01 -0.37898E-02 2583 0.102E-01 0.135E+00
RMM: 5 -0.158055963382E+04 -0.74184E-01 -0.19429E-02 2530 0.738E-02 0.297E+00
RMM: 6 -0.158038707411E+04 0.17256E+00 -0.10290E-02 2518 0.589E-02 0.693E-01
RMM: 7 -0.158038167088E+04 0.54032E-02 -0.54150E-03 2533 0.437E-02 0.370E-01
RMM: 8 -0.158039467978E+04 -0.13009E-01 -0.48357E-03 2625 0.328E-02 0.612E-01
RMM: 9 -0.158037971150E+04 0.14968E-01 -0.22609E-03 2501 0.280E-02 0.244E-01
RMM: 10 -0.158037961083E+04 0.10068E-03 -0.13200E-03 2524 0.220E-02 0.202E-01
RMM: 11 -0.158037947337E+04 0.13746E-03 -0.85812E-04 2512 0.181E-02 0.152E-01
RMM: 12 -0.158037913178E+04 0.34159E-03 -0.40150E-04 2457 0.132E-02 0.851E-02
RMM: 13 -0.158037900994E+04 0.12183E-03 -0.12754E-04 2343 0.762E-03 0.467E-02
RMM: 14 -0.158037899070E+04 0.19240E-04 -0.53545E-05 1891 0.434E-03 0.319E-02
RMM: 15 -0.158037898503E+04 0.56725E-05 -0.18260E-05 1445 0.273E-03
853 T= 1531. E= -.14729863E+04 F= -.15803790E+04 E0= -.15803629E+04 EK= 0.56780E+02 SP= 0.51E+02 SK= 0.52E-02
Information: wavefunction orthogonal band 1209 0.8947
Information: wavefunction orthogonal band 1210 0.8781
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157978443147E+04 0.59456E+00 -0.14742E+00 2420 0.839E-01 0.554E-01
RMM: 2 -0.157998067410E+04 -0.19624E+00 -0.44083E-01 2931 0.329E-01 0.232E+00
RMM: 3 -0.157987086046E+04 0.10981E+00 -0.62946E-02 2632 0.141E-01 0.156E+00
RMM: 4 -0.157995600037E+04 -0.85140E-01 -0.40965E-02 2595 0.107E-01 0.262E+00
RMM: 5 -0.158007451675E+04 -0.11852E+00 -0.27235E-02 2540 0.876E-02 0.271E+00
RMM: 6 -0.157983637340E+04 0.23814E+00 -0.11447E-02 2482 0.634E-02 0.555E-01
RMM: 7 -0.157983407092E+04 0.23025E-02 -0.53373E-03 2553 0.430E-02 0.473E-01
RMM: 8 -0.157984131405E+04 -0.72431E-02 -0.49067E-03 2619 0.340E-02 0.627E-01
RMM: 9 -0.157982958969E+04 0.11724E-01 -0.20347E-03 2473 0.281E-02 0.204E-01
RMM: 10 -0.157982964199E+04 -0.52299E-04 -0.12881E-03 2507 0.225E-02 0.207E-01
RMM: 11 -0.157982954169E+04 0.10030E-03 -0.69420E-04 2466 0.170E-02 0.157E-01
RMM: 12 -0.157982919820E+04 0.34349E-03 -0.31117E-04 2420 0.119E-02 0.501E-02
RMM: 13 -0.157982916829E+04 0.29913E-04 -0.95665E-05 2340 0.614E-03 0.413E-02
RMM: 14 -0.157982914901E+04 0.19276E-04 -0.48727E-05 1835 0.374E-03 0.305E-02
RMM: 15 -0.157982914220E+04 0.68097E-05 -0.16879E-05 1436 0.260E-03
854 T= 1519. E= -.14729687E+04 F= -.15798291E+04 E0= -.15798154E+04 EK= 0.56355E+02 SP= 0.51E+02 SK= 0.34E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157967969508E+04 0.14945E+00 -0.13882E+00 2421 0.812E-01 0.560E-01
RMM: 2 -0.157994280748E+04 -0.26311E+00 -0.44216E-01 2943 0.322E-01 0.292E+00
RMM: 3 -0.157974621593E+04 0.19659E+00 -0.61803E-02 2586 0.142E-01 0.117E+00
RMM: 4 -0.157985301415E+04 -0.10680E+00 -0.39487E-02 2685 0.100E-01 0.169E+00
RMM: 5 -0.157988856290E+04 -0.35549E-01 -0.19979E-02 2511 0.739E-02 0.296E+00
RMM: 6 -0.157973002017E+04 0.15854E+00 -0.12829E-02 2525 0.657E-02 0.608E-01
RMM: 7 -0.157972998168E+04 0.38487E-04 -0.47220E-03 2494 0.423E-02 0.417E-01
RMM: 8 -0.157973675857E+04 -0.67769E-02 -0.54467E-03 2681 0.329E-02 0.528E-01
RMM: 9 -0.157972550698E+04 0.11252E-01 -0.26272E-03 2533 0.292E-02 0.279E-01
RMM: 10 -0.157972449531E+04 0.10117E-02 -0.13347E-03 2492 0.228E-02 0.213E-01
RMM: 11 -0.157972427326E+04 0.22204E-03 -0.73592E-04 2470 0.175E-02 0.143E-01
RMM: 12 -0.157972385736E+04 0.41591E-03 -0.28945E-04 2418 0.116E-02 0.531E-02
RMM: 13 -0.157972382663E+04 0.30732E-04 -0.97875E-05 2344 0.626E-03 0.361E-02
RMM: 14 -0.157972382444E+04 0.21841E-05 -0.39434E-05 1736 0.356E-03
855 T= 1519. E= -.14729742E+04 F= -.15797238E+04 E0= -.15797120E+04 EK= 0.56333E+02 SP= 0.50E+02 SK= 0.23E-02
Information: wavefunction orthogonal band 1205 0.8504
Information: wavefunction orthogonal band 1209 0.8752
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157997323012E+04 -0.24940E+00 -0.12855E+00 2420 0.792E-01 0.579E-01
RMM: 2 -0.158005787394E+04 -0.84644E-01 -0.37726E-01 2941 0.307E-01 0.155E+00
RMM: 3 -0.158013597714E+04 -0.78103E-01 -0.56787E-02 2595 0.135E-01 0.224E+00
RMM: 4 -0.158013266410E+04 0.33130E-02 -0.40754E-02 2673 0.965E-02 0.208E+00
RMM: 5 -0.158009962573E+04 0.33038E-01 -0.19486E-02 2521 0.791E-02 0.196E+00
RMM: 6 -0.158003649260E+04 0.63133E-01 -0.91100E-03 2518 0.518E-02 0.927E-01
RMM: 7 -0.158001515415E+04 0.21338E-01 -0.54545E-03 2554 0.410E-02 0.321E-01
RMM: 8 -0.158002946904E+04 -0.14315E-01 -0.49513E-03 2663 0.332E-02 0.620E-01
RMM: 9 -0.158001194783E+04 0.17521E-01 -0.23622E-03 2510 0.284E-02 0.252E-01
RMM: 10 -0.158001173162E+04 0.21621E-03 -0.13343E-03 2507 0.227E-02 0.184E-01
RMM: 11 -0.158001177143E+04 -0.39809E-04 -0.75052E-04 2477 0.170E-02 0.162E-01
RMM: 12 -0.158001117175E+04 0.59968E-03 -0.32909E-04 2439 0.121E-02 0.792E-02
RMM: 13 -0.158001109848E+04 0.73266E-04 -0.11071E-04 2332 0.697E-03 0.485E-02
RMM: 14 -0.158001108908E+04 0.94024E-05 -0.42139E-05 1756 0.396E-03
856 T= 1527. E= -.14730014E+04 F= -.15800111E+04 E0= -.15800010E+04 EK= 0.56665E+02 SP= 0.50E+02 SK= 0.12E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158038254165E+04 -0.37144E+00 -0.13856E+00 2420 0.816E-01 0.610E-01
RMM: 2 -0.158044669906E+04 -0.64157E-01 -0.39905E-01 2942 0.316E-01 0.117E+00
RMM: 3 -0.158067110919E+04 -0.22441E+00 -0.64945E-02 2600 0.142E-01 0.337E+00
RMM: 4 -0.158057164452E+04 0.99465E-01 -0.45770E-02 2525 0.114E-01 0.193E+00
RMM: 5 -0.158049190850E+04 0.79736E-01 -0.18503E-02 2469 0.818E-02 0.158E+00
RMM: 6 -0.158043936492E+04 0.52544E-01 -0.78891E-03 2548 0.480E-02 0.105E+00
RMM: 7 -0.158042438241E+04 0.14983E-01 -0.48152E-03 2510 0.425E-02 0.302E-01
RMM: 8 -0.158042442938E+04 -0.46969E-04 -0.20188E-03 2459 0.278E-02 0.308E-01
RMM: 9 -0.158042393202E+04 0.49736E-03 -0.12504E-03 2461 0.233E-02 0.220E-01
RMM: 10 -0.158043002034E+04 -0.60883E-02 -0.18784E-03 2725 0.211E-02 0.402E-01
RMM: 11 -0.158042384882E+04 0.61715E-02 -0.12274E-03 2619 0.189E-02 0.172E-01
RMM: 12 -0.158042348431E+04 0.36451E-03 -0.41690E-04 2467 0.129E-02 0.906E-02
RMM: 13 -0.158042328973E+04 0.19458E-03 -0.12170E-04 2313 0.742E-03 0.402E-02
RMM: 14 -0.158042327487E+04 0.14862E-04 -0.54134E-05 1865 0.404E-03 0.243E-02
RMM: 15 -0.158042327093E+04 0.39405E-05 -0.19392E-05 1474 0.252E-03
857 T= 1539. E= -.14730182E+04 F= -.15804233E+04 E0= -.15804149E+04 EK= 0.57107E+02 SP= 0.50E+02 SK= 0.28E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158071272714E+04 -0.28945E+00 -0.15001E+00 2420 0.834E-01 0.604E-01
RMM: 2 -0.158083390430E+04 -0.12118E+00 -0.44793E-01 2949 0.331E-01 0.173E+00
RMM: 3 -0.158084316532E+04 -0.92610E-02 -0.62753E-02 2648 0.139E-01 0.195E+00
RMM: 4 -0.158095589488E+04 -0.11273E+00 -0.31174E-02 2565 0.979E-02 0.289E+00
RMM: 5 -0.158078530862E+04 0.17059E+00 -0.13217E-02 2483 0.675E-02 0.118E+00
RMM: 6 -0.158076721000E+04 0.18099E-01 -0.77195E-03 2523 0.519E-02 0.506E-01
RMM: 7 -0.158076271126E+04 0.44987E-02 -0.43449E-03 2600 0.350E-02 0.355E-01
RMM: 8 -0.158077453195E+04 -0.11821E-01 -0.39276E-03 2660 0.299E-02 0.507E-01
RMM: 9 -0.158076103268E+04 0.13499E-01 -0.24444E-03 2601 0.251E-02 0.253E-01
RMM: 10 -0.158075972066E+04 0.13120E-02 -0.12259E-03 2494 0.225E-02 0.174E-01
RMM: 11 -0.158075945704E+04 0.26362E-03 -0.57310E-04 2431 0.162E-02 0.115E-01
RMM: 12 -0.158075930161E+04 0.15543E-03 -0.21219E-04 2386 0.100E-02 0.722E-02
RMM: 13 -0.158075925551E+04 0.46101E-04 -0.79368E-05 2266 0.569E-03 0.402E-02
RMM: 14 -0.158075923262E+04 0.22894E-04 -0.27074E-05 1595 0.326E-03 0.201E-02
RMM: 15 -0.158075922919E+04 0.34238E-05 -0.12130E-05 1372 0.217E-03
858 T= 1548. E= -.14730301E+04 F= -.15807592E+04 E0= -.15807529E+04 EK= 0.57442E+02 SP= 0.50E+02 SK= 0.56E-04
Information: wavefunction orthogonal band 1204 0.8826
Information: wavefunction orthogonal band 1208 0.9000
Information: wavefunction orthogonal band 1209 0.8624
Information: wavefunction orthogonal band 1210 0.8805
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158081206621E+04 -0.52834E-01 -0.13977E+00 2420 0.818E-01 0.580E-01
RMM: 2 -0.158087798057E+04 -0.65914E-01 -0.39814E-01 2945 0.319E-01 0.108E+00
RMM: 3 -0.158106623984E+04 -0.18826E+00 -0.63263E-02 2648 0.138E-01 0.325E+00
RMM: 4 -0.158098268740E+04 0.83552E-01 -0.41324E-02 2540 0.107E-01 0.160E+00
RMM: 5 -0.158107190537E+04 -0.89218E-01 -0.23427E-02 2565 0.801E-02 0.320E+00
RMM: 6 -0.158085852089E+04 0.21338E+00 -0.13799E-02 2528 0.671E-02 0.623E-01
RMM: 7 -0.158085774473E+04 0.77616E-03 -0.67094E-03 2579 0.460E-02 0.327E-01
RMM: 8 -0.158087338713E+04 -0.15642E-01 -0.53139E-03 2623 0.349E-02 0.625E-01
RMM: 9 -0.158085430307E+04 0.19084E-01 -0.23604E-03 2482 0.280E-02 0.225E-01
RMM: 10 -0.158085414313E+04 0.15994E-03 -0.12799E-03 2492 0.225E-02 0.175E-01
RMM: 11 -0.158085413175E+04 0.11385E-04 -0.73630E-04 2489 0.171E-02 0.213E-01
RMM: 12 -0.158085363665E+04 0.49510E-03 -0.35135E-04 2438 0.128E-02 0.650E-02
RMM: 13 -0.158085356723E+04 0.69420E-04 -0.11912E-04 2348 0.717E-03 0.379E-02
RMM: 14 -0.158085356015E+04 0.70789E-05 -0.43791E-05 1779 0.391E-03
859 T= 1550. E= -.14730404E+04 F= -.15808536E+04 E0= -.15808487E+04 EK= 0.57490E+02 SP= 0.50E+02 SK= 0.12E-02
Information: wavefunction orthogonal band 1205 0.8996
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158052670749E+04 0.32686E+00 -0.13404E+00 2420 0.813E-01 0.620E-01
RMM: 2 -0.158057953640E+04 -0.52829E-01 -0.37016E-01 2934 0.311E-01 0.828E-01
RMM: 3 -0.158091406088E+04 -0.33452E+00 -0.67856E-02 2618 0.141E-01 0.369E+00
RMM: 4 -0.158064480620E+04 0.26925E+00 -0.36146E-02 2477 0.110E-01 0.137E+00
RMM: 5 -0.158072195119E+04 -0.77145E-01 -0.19325E-02 2532 0.769E-02 0.275E+00
RMM: 6 -0.158057610726E+04 0.14584E+00 -0.11259E-02 2510 0.596E-02 0.781E-01
RMM: 7 -0.158056667872E+04 0.94285E-02 -0.50666E-03 2499 0.446E-02 0.335E-01
RMM: 8 -0.158056806655E+04 -0.13878E-02 -0.28070E-03 2580 0.286E-02 0.308E-01
RMM: 9 -0.158057314846E+04 -0.50819E-02 -0.25063E-03 2641 0.245E-02 0.380E-01
RMM: 10 -0.158056596976E+04 0.71787E-02 -0.14318E-03 2571 0.204E-02 0.197E-01
RMM: 11 -0.158056567461E+04 0.29516E-03 -0.73878E-04 2500 0.170E-02 0.191E-01
RMM: 12 -0.158056525289E+04 0.42172E-03 -0.36264E-04 2448 0.130E-02 0.884E-02
RMM: 13 -0.158056520162E+04 0.51267E-04 -0.14524E-04 2332 0.800E-03 0.577E-02
RMM: 14 -0.158056516029E+04 0.41331E-04 -0.50097E-05 1979 0.460E-03 0.326E-02
RMM: 15 -0.158056514579E+04 0.14500E-04 -0.22141E-05 1511 0.282E-03 0.205E-02
RMM: 16 -0.158056514164E+04 0.41458E-05 -0.82726E-06 1372 0.181E-03
860 T= 1540. E= -.14730408E+04 F= -.15805651E+04 E0= -.15805596E+04 EK= 0.57119E+02 SP= 0.50E+02 SK= 0.35E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157983663538E+04 0.72851E+00 -0.13761E+00 2420 0.823E-01 0.597E-01
RMM: 2 -0.157988468620E+04 -0.48051E-01 -0.38327E-01 2939 0.313E-01 0.884E-01
RMM: 3 -0.158027680089E+04 -0.39211E+00 -0.69016E-02 2579 0.146E-01 0.449E+00
RMM: 4 -0.157994917474E+04 0.32763E+00 -0.38511E-02 2489 0.111E-01 0.145E+00
RMM: 5 -0.157988627981E+04 0.62895E-01 -0.13896E-02 2464 0.762E-02 0.765E-01
RMM: 6 -0.157994523104E+04 -0.58951E-01 -0.91572E-03 2636 0.465E-02 0.157E+00
RMM: 7 -0.157988035426E+04 0.64877E-01 -0.44369E-03 2491 0.366E-02 0.446E-01
RMM: 8 -0.157989279536E+04 -0.12441E-01 -0.48324E-03 2666 0.339E-02 0.626E-01
RMM: 9 -0.157987711107E+04 0.15684E-01 -0.25812E-03 2557 0.281E-02 0.229E-01
RMM: 10 -0.157987663372E+04 0.47736E-03 -0.10978E-03 2471 0.217E-02 0.209E-01
RMM: 11 -0.157987684831E+04 -0.21460E-03 -0.82782E-04 2510 0.181E-02 0.200E-01
RMM: 12 -0.157987633411E+04 0.51420E-03 -0.39036E-04 2459 0.133E-02 0.100E-01
RMM: 13 -0.157987621118E+04 0.12293E-03 -0.13805E-04 2320 0.789E-03 0.530E-02
RMM: 14 -0.157987618705E+04 0.24132E-04 -0.46473E-05 1842 0.437E-03 0.341E-02
RMM: 15 -0.157987618140E+04 0.56479E-05 -0.19883E-05 1468 0.276E-03
861 T= 1518. E= -.14730268E+04 F= -.15798762E+04 E0= -.15798673E+04 EK= 0.56326E+02 SP= 0.51E+02 SK= 0.57E-02
Information: wavefunction orthogonal band 1209 0.8756
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157892470441E+04 0.95148E+00 -0.13308E+00 2421 0.817E-01 0.625E-01
RMM: 2 -0.157902861136E+04 -0.10391E+00 -0.36056E-01 2922 0.308E-01 0.170E+00
RMM: 3 -0.157906153563E+04 -0.32924E-01 -0.58025E-02 2644 0.133E-01 0.210E+00
RMM: 4 -0.157902957331E+04 0.31962E-01 -0.30524E-02 2575 0.943E-02 0.171E+00
RMM: 5 -0.157898769196E+04 0.41881E-01 -0.11822E-02 2472 0.656E-02 0.120E+00
RMM: 6 -0.157901276626E+04 -0.25074E-01 -0.86076E-03 2645 0.440E-02 0.122E+00
RMM: 7 -0.157896473817E+04 0.48028E-01 -0.58912E-03 2572 0.422E-02 0.401E-01
RMM: 8 -0.157896528565E+04 -0.54748E-03 -0.31013E-03 2528 0.322E-02 0.374E-01
RMM: 9 -0.157897012931E+04 -0.48437E-02 -0.31005E-03 2672 0.284E-02 0.496E-01
RMM: 10 -0.157896354598E+04 0.65833E-02 -0.23448E-03 2626 0.261E-02 0.218E-01
RMM: 11 -0.157896237303E+04 0.11730E-02 -0.78496E-04 2460 0.182E-02 0.191E-01
RMM: 12 -0.157896202604E+04 0.34699E-03 -0.31461E-04 2420 0.118E-02 0.882E-02
RMM: 13 -0.157896192222E+04 0.10382E-03 -0.10797E-04 2314 0.706E-03 0.387E-02
RMM: 14 -0.157896190976E+04 0.12464E-04 -0.36661E-05 1725 0.383E-03 0.295E-02
RMM: 15 -0.157896190335E+04 0.64127E-05 -0.13851E-05 1392 0.236E-03
862 T= 1491. E= -.14729976E+04 F= -.15789619E+04 E0= -.15789492E+04 EK= 0.55307E+02 SP= 0.51E+02 SK= 0.60E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157809856219E+04 0.86335E+00 -0.13168E+00 2422 0.808E-01 0.614E-01
RMM: 2 -0.157817626943E+04 -0.77707E-01 -0.37304E-01 2936 0.308E-01 0.115E+00
RMM: 3 -0.157835491699E+04 -0.17865E+00 -0.59236E-02 2647 0.133E-01 0.308E+00
RMM: 4 -0.157828413329E+04 0.70784E-01 -0.42698E-02 2530 0.110E-01 0.200E+00
RMM: 5 -0.157826346368E+04 0.20670E-01 -0.20867E-02 2505 0.827E-02 0.239E+00
RMM: 6 -0.157816965116E+04 0.93813E-01 -0.12235E-02 2527 0.607E-02 0.103E+00
RMM: 7 -0.157813969060E+04 0.29961E-01 -0.65757E-03 2537 0.471E-02 0.335E-01
RMM: 8 -0.157815155754E+04 -0.11867E-01 -0.45475E-03 2575 0.340E-02 0.677E-01
RMM: 9 -0.157813761463E+04 0.13943E-01 -0.28196E-03 2548 0.297E-02 0.242E-01
RMM: 10 -0.157813707970E+04 0.53493E-03 -0.12277E-03 2450 0.226E-02 0.178E-01
RMM: 11 -0.157813711528E+04 -0.35573E-04 -0.75588E-04 2487 0.175E-02 0.149E-01
RMM: 12 -0.157813678145E+04 0.33382E-03 -0.33149E-04 2439 0.121E-02 0.102E-01
RMM: 13 -0.157813665523E+04 0.12622E-03 -0.13307E-04 2332 0.768E-03 0.539E-02
RMM: 14 -0.157813662480E+04 0.30429E-04 -0.51993E-05 1902 0.451E-03 0.366E-02
RMM: 15 -0.157813661211E+04 0.12698E-04 -0.24321E-05 1562 0.303E-03 0.239E-02
RMM: 16 -0.157813660704E+04 0.50645E-05 -0.10086E-05 1371 0.198E-03
863 T= 1466. E= -.14729756E+04 F= -.15781366E+04 E0= -.15781215E+04 EK= 0.54381E+02 SP= 0.51E+02 SK= 0.43E-02
Information: wavefunction orthogonal band 1208 0.8968
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157759463414E+04 0.54198E+00 -0.13661E+00 2420 0.825E-01 0.632E-01
RMM: 2 -0.157782599702E+04 -0.23136E+00 -0.41060E-01 2931 0.318E-01 0.278E+00
RMM: 3 -0.157768816055E+04 0.13784E+00 -0.62310E-02 2583 0.142E-01 0.154E+00
RMM: 4 -0.157787634692E+04 -0.18819E+00 -0.56592E-02 2566 0.122E-01 0.414E+00
RMM: 5 -0.157794876403E+04 -0.72417E-01 -0.39438E-02 2575 0.104E-01 0.266E+00
RMM: 6 -0.157764727658E+04 0.30149E+00 -0.14816E-02 2466 0.737E-02 0.707E-01
RMM: 7 -0.157763828155E+04 0.89950E-02 -0.79445E-03 2580 0.492E-02 0.441E-01
RMM: 8 -0.157764853804E+04 -0.10256E-01 -0.57322E-03 2587 0.377E-02 0.610E-01
RMM: 9 -0.157763752731E+04 0.11011E-01 -0.30759E-03 2526 0.309E-02 0.306E-01
RMM: 10 -0.157763603637E+04 0.14909E-02 -0.14287E-03 2469 0.240E-02 0.228E-01
RMM: 11 -0.157763563168E+04 0.40469E-03 -0.72836E-04 2456 0.177E-02 0.183E-01
RMM: 12 -0.157763530123E+04 0.33045E-03 -0.34991E-04 2434 0.127E-02 0.899E-02
RMM: 13 -0.157763522309E+04 0.78141E-04 -0.13835E-04 2319 0.796E-03 0.520E-02
RMM: 14 -0.157763519620E+04 0.26890E-04 -0.55145E-05 1917 0.459E-03 0.331E-02
RMM: 15 -0.157763518473E+04 0.11468E-04 -0.21205E-05 1522 0.280E-03 0.205E-02
RMM: 16 -0.157763518016E+04 0.45714E-05 -0.96634E-06 1370 0.191E-03
864 T= 1450. E= -.14729670E+04 F= -.15776352E+04 E0= -.15776175E+04 EK= 0.53797E+02 SP= 0.51E+02 SK= 0.18E-02
Information: wavefunction orthogonal band 1210 0.8824
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157750435986E+04 0.13082E+00 -0.14048E+00 2420 0.850E-01 0.626E-01
RMM: 2 -0.157764342658E+04 -0.13907E+00 -0.39616E-01 2925 0.317E-01 0.215E+00
RMM: 3 -0.157763558467E+04 0.78419E-02 -0.62120E-02 2601 0.140E-01 0.198E+00
RMM: 4 -0.157784127592E+04 -0.20569E+00 -0.47492E-02 2535 0.116E-01 0.450E+00
RMM: 5 -0.157766993651E+04 0.17134E+00 -0.26260E-02 2533 0.910E-02 0.155E+00
RMM: 6 -0.157755786021E+04 0.11208E+00 -0.10604E-02 2508 0.620E-02 0.656E-01
RMM: 7 -0.157754719437E+04 0.10666E-01 -0.58161E-03 2529 0.432E-02 0.435E-01
RMM: 8 -0.157755552918E+04 -0.83348E-02 -0.43234E-03 2576 0.342E-02 0.606E-01
RMM: 9 -0.157754706982E+04 0.84594E-02 -0.29008E-03 2568 0.293E-02 0.323E-01
RMM: 10 -0.157754538682E+04 0.16830E-02 -0.14309E-03 2489 0.237E-02 0.252E-01
RMM: 11 -0.157754484553E+04 0.54128E-03 -0.83030E-04 2481 0.186E-02 0.175E-01
RMM: 12 -0.157754452058E+04 0.32496E-03 -0.39373E-04 2440 0.135E-02 0.100E-01
RMM: 13 -0.157754442298E+04 0.97598E-04 -0.16129E-04 2323 0.850E-03 0.615E-02
RMM: 14 -0.157754440749E+04 0.15489E-04 -0.57082E-05 1981 0.489E-03 0.406E-02
RMM: 15 -0.157754438032E+04 0.27171E-04 -0.23780E-05 1564 0.288E-03 0.206E-02
RMM: 16 -0.157754437722E+04 0.31002E-05 -0.10002E-05 1370 0.197E-03
865 T= 1446. E= -.14729721E+04 F= -.15775444E+04 E0= -.15775247E+04 EK= 0.53655E+02 SP= 0.51E+02 SK= 0.20E-03
Information: wavefunction orthogonal band 1208 0.8902
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157779709890E+04 -0.25272E+00 -0.13772E+00 2420 0.842E-01 0.611E-01
RMM: 2 -0.157785064811E+04 -0.53549E-01 -0.38055E-01 2929 0.310E-01 0.936E-01
RMM: 3 -0.157816889166E+04 -0.31824E+00 -0.67298E-02 2569 0.144E-01 0.404E+00
RMM: 4 -0.157798870947E+04 0.18018E+00 -0.35582E-02 2473 0.112E-01 0.282E+00
RMM: 5 -0.157791415545E+04 0.74554E-01 -0.16294E-02 2518 0.756E-02 0.144E+00
RMM: 6 -0.157784828666E+04 0.65869E-01 -0.91566E-03 2594 0.510E-02 0.561E-01
RMM: 7 -0.157783917194E+04 0.91147E-02 -0.40888E-03 2479 0.387E-02 0.385E-01
RMM: 8 -0.157784836913E+04 -0.91972E-02 -0.37270E-03 2592 0.307E-02 0.578E-01
RMM: 9 -0.157783735589E+04 0.11013E-01 -0.20446E-03 2536 0.257E-02 0.260E-01
RMM: 10 -0.157783712206E+04 0.23383E-03 -0.14178E-03 2557 0.218E-02 0.194E-01
RMM: 11 -0.157783710683E+04 0.15234E-04 -0.97567E-04 2538 0.189E-02 0.165E-01
RMM: 12 -0.157783639993E+04 0.70690E-03 -0.38559E-04 2448 0.130E-02 0.846E-02
RMM: 13 -0.157783629508E+04 0.10485E-03 -0.11978E-04 2326 0.751E-03 0.463E-02
RMM: 14 -0.157783628548E+04 0.95973E-05 -0.44692E-05 1782 0.417E-03
866 T= 1454. E= -.14729808E+04 F= -.15778363E+04 E0= -.15778170E+04 EK= 0.53940E+02 SP= 0.51E+02 SK= 0.18E-03
Information: wavefunction orthogonal band 1206 0.8899
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157830900845E+04 -0.47271E+00 -0.13722E+00 2420 0.832E-01 0.661E-01
RMM: 2 -0.157836029862E+04 -0.51290E-01 -0.39173E-01 2942 0.310E-01 0.736E-01
RMM: 3 -0.157899573942E+04 -0.63544E+00 -0.84165E-02 2606 0.153E-01 0.524E+00
RMM: 4 -0.157847161373E+04 0.52413E+00 -0.52051E-02 2473 0.131E-01 0.265E+00
RMM: 5 -0.157859907237E+04 -0.12746E+00 -0.29361E-02 2527 0.976E-02 0.335E+00
RMM: 6 -0.157836741369E+04 0.23166E+00 -0.14199E-02 2501 0.698E-02 0.815E-01
RMM: 7 -0.157835693930E+04 0.10474E-01 -0.65795E-03 2504 0.506E-02 0.454E-01
RMM: 8 -0.157836964025E+04 -0.12701E-01 -0.58057E-03 2603 0.362E-02 0.588E-01
RMM: 9 -0.157835056499E+04 0.19075E-01 -0.26066E-03 2497 0.289E-02 0.241E-01
RMM: 10 -0.157835012538E+04 0.43960E-03 -0.10276E-03 2428 0.210E-02 0.176E-01
RMM: 11 -0.157835027280E+04 -0.14742E-03 -0.83035E-04 2543 0.171E-02 0.181E-01
RMM: 12 -0.157835004585E+04 0.22694E-03 -0.41927E-04 2472 0.135E-02 0.884E-02
RMM: 13 -0.157834985320E+04 0.19266E-03 -0.16823E-04 2380 0.807E-03 0.609E-02
RMM: 14 -0.157834979972E+04 0.53475E-04 -0.67521E-05 2101 0.488E-03 0.379E-02
RMM: 15 -0.157834976857E+04 0.31146E-04 -0.25892E-05 1603 0.313E-03 0.212E-02
RMM: 16 -0.157834976948E+04 -0.90283E-06 -0.12377E-05 1379 0.214E-03
867 T= 1468. E= -.14730006E+04 F= -.15783498E+04 E0= -.15783337E+04 EK= 0.54476E+02 SP= 0.51E+02 SK= 0.12E-02
Information: wavefunction orthogonal band 1210 0.8953
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157873818176E+04 -0.38841E+00 -0.14729E+00 2421 0.858E-01 0.677E-01
RMM: 2 -0.157878783778E+04 -0.49656E-01 -0.42583E-01 2951 0.321E-01 0.712E-01
RMM: 3 -0.157957330209E+04 -0.78546E+00 -0.87616E-02 2564 0.161E-01 0.547E+00
RMM: 4 -0.157885936771E+04 0.71393E+00 -0.45183E-02 2468 0.128E-01 0.243E+00
RMM: 5 -0.157893760895E+04 -0.78241E-01 -0.26387E-02 2538 0.939E-02 0.261E+00
RMM: 6 -0.157882703473E+04 0.11057E+00 -0.16761E-02 2540 0.695E-02 0.885E-01
RMM: 7 -0.157878682729E+04 0.40207E-01 -0.58988E-03 2474 0.472E-02 0.393E-01
RMM: 8 -0.157879716946E+04 -0.10342E-01 -0.48704E-03 2570 0.361E-02 0.693E-01
RMM: 9 -0.157878378283E+04 0.13387E-01 -0.29193E-03 2541 0.300E-02 0.316E-01
RMM: 10 -0.157878272953E+04 0.10533E-02 -0.13365E-03 2467 0.238E-02 0.194E-01
RMM: 11 -0.157878267083E+04 0.58696E-04 -0.76912E-04 2446 0.187E-02 0.164E-01
RMM: 12 -0.157878249497E+04 0.17586E-03 -0.38972E-04 2435 0.134E-02 0.114E-01
RMM: 13 -0.157878234303E+04 0.15194E-03 -0.14757E-04 2323 0.837E-03 0.549E-02
RMM: 14 -0.157878232394E+04 0.19087E-04 -0.55557E-05 1884 0.450E-03 0.312E-02
RMM: 15 -0.157878231487E+04 0.90737E-05 -0.20096E-05 1493 0.275E-03
868 T= 1482. E= -.14730113E+04 F= -.15787823E+04 E0= -.15787712E+04 EK= 0.54969E+02 SP= 0.51E+02 SK= 0.24E-02
Information: wavefunction orthogonal band 1201 0.8900
Information: wavefunction orthogonal band 1208 0.8871
Information: wavefunction orthogonal band 1209 0.8905
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157892053943E+04 -0.13822E+00 -0.14503E+00 2420 0.867E-01 0.668E-01
RMM: 2 -0.157898424986E+04 -0.63710E-01 -0.40234E-01 2931 0.319E-01 0.104E+00
RMM: 3 -0.157932541170E+04 -0.34116E+00 -0.68514E-02 2602 0.144E-01 0.380E+00
RMM: 4 -0.157910872443E+04 0.21669E+00 -0.36928E-02 2467 0.114E-01 0.298E+00
RMM: 5 -0.157904610595E+04 0.62618E-01 -0.19306E-02 2511 0.821E-02 0.174E+00
RMM: 6 -0.157898178744E+04 0.64319E-01 -0.11482E-02 2531 0.597E-02 0.645E-01
RMM: 7 -0.157896398567E+04 0.17802E-01 -0.44153E-03 2462 0.415E-02 0.409E-01
RMM: 8 -0.157896244284E+04 0.15428E-02 -0.23629E-03 2498 0.296E-02 0.264E-01
RMM: 9 -0.157896386314E+04 -0.14203E-02 -0.16052E-03 2518 0.242E-02 0.301E-01
RMM: 10 -0.157896545627E+04 -0.15931E-02 -0.16039E-03 2633 0.210E-02 0.366E-01
RMM: 11 -0.157896238058E+04 0.30757E-02 -0.10563E-03 2579 0.183E-02 0.171E-01
RMM: 12 -0.157896180999E+04 0.57060E-03 -0.40679E-04 2443 0.134E-02 0.922E-02
RMM: 13 -0.157896170947E+04 0.10052E-03 -0.13842E-04 2319 0.798E-03 0.565E-02
RMM: 14 -0.157896168124E+04 0.28230E-04 -0.49941E-05 1889 0.437E-03 0.381E-02
RMM: 15 -0.157896166408E+04 0.17162E-04 -0.21084E-05 1495 0.286E-03 0.182E-02
RMM: 16 -0.157896166133E+04 0.27445E-05 -0.80999E-06 1369 0.184E-03
869 T= 1489. E= -.14730051E+04 F= -.15789617E+04 E0= -.15789569E+04 EK= 0.55243E+02 SP= 0.51E+02 SK= 0.32E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157889890673E+04 0.62757E-01 -0.14897E+00 2421 0.869E-01 0.635E-01
RMM: 2 -0.157900879376E+04 -0.10989E+00 -0.42230E-01 2920 0.325E-01 0.175E+00
RMM: 3 -0.157909477606E+04 -0.85982E-01 -0.63595E-02 2608 0.142E-01 0.258E+00
RMM: 4 -0.157912901508E+04 -0.34239E-01 -0.44721E-02 2630 0.104E-01 0.175E+00
RMM: 5 -0.157904703065E+04 0.81984E-01 -0.19497E-02 2504 0.760E-02 0.252E+00
RMM: 6 -0.157895421073E+04 0.92820E-01 -0.13405E-02 2546 0.638E-02 0.665E-01
RMM: 7 -0.157894521338E+04 0.89974E-02 -0.57523E-03 2510 0.443E-02 0.424E-01
RMM: 8 -0.157895299887E+04 -0.77855E-02 -0.51549E-03 2645 0.337E-02 0.585E-01
RMM: 9 -0.157894290932E+04 0.10090E-01 -0.27496E-03 2536 0.290E-02 0.299E-01
RMM: 10 -0.157894211183E+04 0.79749E-03 -0.13568E-03 2475 0.237E-02 0.200E-01
RMM: 11 -0.157894190866E+04 0.20317E-03 -0.82916E-04 2482 0.186E-02 0.155E-01
RMM: 12 -0.157894171623E+04 0.19243E-03 -0.41856E-04 2451 0.134E-02 0.113E-01
RMM: 13 -0.157894153203E+04 0.18420E-03 -0.15800E-04 2354 0.848E-03 0.519E-02
RMM: 14 -0.157894150297E+04 0.29063E-04 -0.58069E-05 2027 0.486E-03 0.348E-02
RMM: 15 -0.157894149068E+04 0.12290E-04 -0.26269E-05 1594 0.303E-03 0.240E-02
RMM: 16 -0.157894148701E+04 0.36718E-05 -0.10718E-05 1372 0.208E-03
870 T= 1491. E= -.14729958E+04 F= -.15789415E+04 E0= -.15789436E+04 EK= 0.55330E+02 SP= 0.51E+02 SK= 0.39E-02
Information: wavefunction orthogonal band 1202 0.8928
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157880021619E+04 0.14127E+00 -0.15017E+00 2420 0.873E-01 0.635E-01
RMM: 2 -0.157884400101E+04 -0.43785E-01 -0.43173E-01 2944 0.327E-01 0.469E-01
RMM: 3 -0.157923449749E+04 -0.39050E+00 -0.84358E-02 2620 0.154E-01 0.408E+00
RMM: 4 -0.157896360546E+04 0.27089E+00 -0.37022E-02 2479 0.110E-01 0.223E+00
RMM: 5 -0.157885323356E+04 0.11037E+00 -0.17613E-02 2481 0.802E-02 0.708E-01
RMM: 6 -0.157887820428E+04 -0.24971E-01 -0.96392E-03 2630 0.491E-02 0.120E+00
RMM: 7 -0.157885776420E+04 0.20440E-01 -0.41356E-03 2501 0.332E-02 0.732E-01
RMM: 8 -0.157885489296E+04 0.28712E-02 -0.41682E-03 2650 0.331E-02 0.486E-01
RMM: 9 -0.157884665386E+04 0.82391E-02 -0.26119E-03 2598 0.273E-02 0.296E-01
RMM: 10 -0.157884549795E+04 0.11559E-02 -0.13554E-03 2507 0.231E-02 0.238E-01
RMM: 11 -0.157884498127E+04 0.51668E-03 -0.91474E-04 2515 0.192E-02 0.184E-01
RMM: 12 -0.157884479763E+04 0.18363E-03 -0.51759E-04 2483 0.148E-02 0.135E-01
RMM: 13 -0.157884454232E+04 0.25531E-03 -0.18224E-04 2382 0.962E-03 0.443E-02
RMM: 14 -0.157884454153E+04 0.79021E-06 -0.54984E-05 2031 0.467E-03
871 T= 1492. E= -.14729988E+04 F= -.15788445E+04 E0= -.15788533E+04 EK= 0.55337E+02 SP= 0.51E+02 SK= 0.45E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157860102930E+04 0.24351E+00 -0.14961E+00 2420 0.868E-01 0.677E-01
RMM: 2 -0.157865028870E+04 -0.49259E-01 -0.43513E-01 2943 0.328E-01 0.512E-01
RMM: 3 -0.157938759499E+04 -0.73731E+00 -0.10194E-01 2621 0.162E-01 0.438E+00
RMM: 4 -0.157880593794E+04 0.58166E+00 -0.45589E-02 2476 0.122E-01 0.294E+00
RMM: 5 -0.157865379904E+04 0.15214E+00 -0.25136E-02 2494 0.959E-02 0.725E-01
RMM: 6 -0.157868112865E+04 -0.27330E-01 -0.12597E-02 2632 0.573E-02 0.108E+00
RMM: 7 -0.157865604676E+04 0.25082E-01 -0.44042E-03 2495 0.347E-02 0.758E-01
RMM: 8 -0.157865832840E+04 -0.22816E-02 -0.52109E-03 2651 0.373E-02 0.673E-01
RMM: 9 -0.157864741785E+04 0.10911E-01 -0.25272E-03 2529 0.290E-02 0.280E-01
RMM: 10 -0.157864656251E+04 0.85534E-03 -0.12161E-03 2468 0.229E-02 0.179E-01
RMM: 11 -0.157864693273E+04 -0.37022E-03 -0.81304E-04 2470 0.189E-02 0.164E-01
RMM: 12 -0.157864642375E+04 0.50898E-03 -0.40746E-04 2458 0.135E-02 0.983E-02
RMM: 13 -0.157864630286E+04 0.12089E-03 -0.14053E-04 2337 0.781E-03 0.556E-02
RMM: 14 -0.157864624724E+04 0.55623E-04 -0.61593E-05 2078 0.489E-03 0.375E-02
RMM: 15 -0.157864624117E+04 0.60668E-05 -0.29572E-05 1627 0.326E-03
872 T= 1489. E= -.14730011E+04 F= -.15786462E+04 E0= -.15786610E+04 EK= 0.55250E+02 SP= 0.50E+02 SK= 0.52E-02
Information: wavefunction orthogonal band 1204 0.8943
Information: wavefunction orthogonal band 1205 0.8646
Information: wavefunction orthogonal band 1210 0.8698
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157826515964E+04 0.38109E+00 -0.15735E+00 2420 0.886E-01 0.716E-01
RMM: 2 -0.157844005492E+04 -0.17490E+00 -0.44957E-01 2928 0.340E-01 0.220E+00
RMM: 3 -0.157844316858E+04 -0.31137E-02 -0.71271E-02 2591 0.151E-01 0.230E+00
RMM: 4 -0.157899361841E+04 -0.55045E+00 -0.74126E-02 2607 0.127E-01 0.429E+00
RMM: 5 -0.157840443724E+04 0.58918E+00 -0.33821E-02 2513 0.103E-01 0.212E+00
RMM: 6 -0.157832343421E+04 0.81003E-01 -0.21247E-02 2563 0.791E-02 0.644E-01
RMM: 7 -0.157831990837E+04 0.35258E-02 -0.89387E-03 2561 0.508E-02 0.685E-01
RMM: 8 -0.157832184769E+04 -0.19393E-02 -0.64175E-03 2576 0.413E-02 0.598E-01
RMM: 9 -0.157831213188E+04 0.97158E-02 -0.28501E-03 2484 0.321E-02 0.272E-01
RMM: 10 -0.157831142975E+04 0.70214E-03 -0.15670E-03 2436 0.259E-02 0.181E-01
RMM: 11 -0.157831119839E+04 0.23136E-03 -0.71233E-04 2426 0.180E-02 0.176E-01
RMM: 12 -0.157831089998E+04 0.29841E-03 -0.29190E-04 2407 0.118E-02 0.846E-02
RMM: 13 -0.157831084252E+04 0.57452E-04 -0.12171E-04 2353 0.711E-03 0.565E-02
RMM: 14 -0.157831082222E+04 0.20304E-04 -0.53957E-05 1941 0.440E-03 0.401E-02
RMM: 15 -0.157831080412E+04 0.18099E-04 -0.25943E-05 1588 0.310E-03 0.201E-02
RMM: 16 -0.157831080127E+04 0.28540E-05 -0.11262E-05 1374 0.207E-03
873 T= 1484. E= -.14729898E+04 F= -.15783108E+04 E0= -.15783295E+04 EK= 0.55049E+02 SP= 0.50E+02 SK= 0.63E-02
Information: wavefunction orthogonal band 1208 0.8723
Information: wavefunction orthogonal band 1209 0.8540
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157806172819E+04 0.24908E+00 -0.17679E+00 2420 0.966E-01 0.653E-01
RMM: 2 -0.157861920673E+04 -0.55748E+00 -0.45814E-01 2871 0.356E-01 0.406E+00
RMM: 3 -0.157813801557E+04 0.48119E+00 -0.82426E-02 2562 0.164E-01 0.146E+00
RMM: 4 -0.157837835823E+04 -0.24034E+00 -0.59158E-02 2582 0.126E-01 0.404E+00
RMM: 5 -0.157834232892E+04 0.36029E-01 -0.45935E-02 2586 0.106E-01 0.240E+00
RMM: 6 -0.157812032621E+04 0.22200E+00 -0.18794E-02 2476 0.812E-02 0.759E-01
RMM: 7 -0.157811185877E+04 0.84674E-02 -0.84541E-03 2504 0.535E-02 0.573E-01
RMM: 8 -0.157812243562E+04 -0.10577E-01 -0.91484E-03 2664 0.439E-02 0.643E-01
RMM: 9 -0.157810668491E+04 0.15751E-01 -0.53728E-03 2587 0.403E-02 0.336E-01
RMM: 10 -0.157810451219E+04 0.21727E-02 -0.23831E-03 2478 0.316E-02 0.214E-01
RMM: 11 -0.157810426769E+04 0.24451E-03 -0.10787E-03 2440 0.218E-02 0.189E-01
RMM: 12 -0.157810387240E+04 0.39529E-03 -0.38963E-04 2411 0.138E-02 0.876E-02
RMM: 13 -0.157810379161E+04 0.80785E-04 -0.14010E-04 2369 0.762E-03 0.447E-02
RMM: 14 -0.157810376396E+04 0.27649E-04 -0.64793E-05 2070 0.466E-03 0.350E-02
RMM: 15 -0.157810375621E+04 0.77509E-05 -0.30838E-05 1650 0.344E-03
874 T= 1483. E= -.14729636E+04 F= -.15781038E+04 E0= -.15781241E+04 EK= 0.55006E+02 SP= 0.50E+02 SK= 0.79E-02
Information: wavefunction orthogonal band 1206 0.8978
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157846316794E+04 -0.35940E+00 -0.16398E+00 2420 0.939E-01 0.663E-01
RMM: 2 -0.157867549360E+04 -0.21233E+00 -0.39988E-01 2892 0.334E-01 0.248E+00
RMM: 3 -0.157857804706E+04 0.97447E-01 -0.67960E-02 2597 0.146E-01 0.190E+00
RMM: 4 -0.157893310365E+04 -0.35506E+00 -0.51765E-02 2534 0.123E-01 0.473E+00
RMM: 5 -0.157856760430E+04 0.36550E+00 -0.29840E-02 2504 0.984E-02 0.158E+00
RMM: 6 -0.157851570180E+04 0.51903E-01 -0.12525E-02 2469 0.711E-02 0.733E-01
RMM: 7 -0.157851137812E+04 0.43237E-02 -0.61893E-03 2552 0.434E-02 0.538E-01
RMM: 8 -0.157852755001E+04 -0.16172E-01 -0.70407E-03 2649 0.405E-02 0.763E-01
RMM: 9 -0.157850255873E+04 0.24991E-01 -0.45987E-03 2595 0.383E-02 0.312E-01
RMM: 10 -0.157850277744E+04 -0.21871E-03 -0.24668E-03 2515 0.308E-02 0.296E-01
RMM: 11 -0.157850166776E+04 0.11097E-02 -0.11514E-03 2452 0.228E-02 0.163E-01
RMM: 12 -0.157850132150E+04 0.34625E-03 -0.42873E-04 2416 0.144E-02 0.942E-02
RMM: 13 -0.157850122286E+04 0.98644E-04 -0.14801E-04 2338 0.813E-03 0.469E-02
RMM: 14 -0.157850121767E+04 0.51957E-05 -0.58296E-05 2046 0.472E-03
875 T= 1497. E= -.14729715E+04 F= -.15785012E+04 E0= -.15785197E+04 EK= 0.55549E+02 SP= 0.50E+02 SK= 0.89E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157940655912E+04 -0.90534E+00 -0.12503E+00 2421 0.787E-01 0.622E-01
RMM: 2 -0.157945970934E+04 -0.53150E-01 -0.34853E-01 2925 0.296E-01 0.747E-01
RMM: 3 -0.157991137203E+04 -0.45166E+00 -0.70676E-02 2646 0.139E-01 0.412E+00
RMM: 4 -0.157955021491E+04 0.36116E+00 -0.45146E-02 2481 0.119E-01 0.218E+00
RMM: 5 -0.157973292152E+04 -0.18271E+00 -0.33669E-02 2540 0.982E-02 0.394E+00
RMM: 6 -0.157945529534E+04 0.27763E+00 -0.19166E-02 2517 0.792E-02 0.846E-01
RMM: 7 -0.157944811921E+04 0.71761E-02 -0.62135E-03 2471 0.525E-02 0.417E-01
RMM: 8 -0.157946146433E+04 -0.13345E-01 -0.60835E-03 2608 0.354E-02 0.606E-01
RMM: 9 -0.157944239061E+04 0.19074E-01 -0.27579E-03 2497 0.304E-02 0.255E-01
RMM: 10 -0.157944199336E+04 0.39725E-03 -0.11223E-03 2437 0.226E-02 0.187E-01
RMM: 11 -0.157944207122E+04 -0.77857E-04 -0.90200E-04 2526 0.180E-02 0.201E-01
RMM: 12 -0.157944165557E+04 0.41565E-03 -0.44454E-04 2452 0.142E-02 0.966E-02
RMM: 13 -0.157944154200E+04 0.11357E-03 -0.15504E-04 2335 0.838E-03 0.502E-02
RMM: 14 -0.157944151200E+04 0.29999E-04 -0.71991E-05 2121 0.469E-03 0.333E-02
RMM: 15 -0.157944150150E+04 0.10501E-04 -0.22546E-05 1544 0.293E-03 0.185E-02
RMM: 16 -0.157944149501E+04 0.64949E-05 -0.97547E-06 1373 0.194E-03
876 T= 1525. E= -.14730361E+04 F= -.15794415E+04 E0= -.15794526E+04 EK= 0.56583E+02 SP= 0.50E+02 SK= 0.77E-02
Information: wavefunction orthogonal band 1210 0.8905
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158011060071E+04 -0.66910E+00 -0.14591E+00 2420 0.876E-01 0.742E-01
RMM: 2 -0.158037725537E+04 -0.26665E+00 -0.37404E-01 2883 0.320E-01 0.295E+00
RMM: 3 -0.158023522537E+04 0.14203E+00 -0.69810E-02 2568 0.148E-01 0.200E+00
RMM: 4 -0.158081445424E+04 -0.57923E+00 -0.73375E-02 2532 0.142E-01 0.631E+00
RMM: 5 -0.158024249211E+04 0.57196E+00 -0.45871E-02 2531 0.119E-01 0.128E+00
RMM: 6 -0.158017253931E+04 0.69953E-01 -0.14487E-02 2487 0.752E-02 0.742E-01
RMM: 7 -0.158015622493E+04 0.16314E-01 -0.81377E-03 2543 0.485E-02 0.510E-01
RMM: 8 -0.158016374834E+04 -0.75234E-02 -0.65075E-03 2568 0.420E-02 0.811E-01
RMM: 9 -0.158014889997E+04 0.14848E-01 -0.30874E-03 2488 0.344E-02 0.249E-01
RMM: 10 -0.158014916765E+04 -0.26768E-03 -0.19260E-03 2503 0.277E-02 0.259E-01
RMM: 11 -0.158014900900E+04 0.15865E-03 -0.10577E-03 2460 0.215E-02 0.181E-01
RMM: 12 -0.158014854729E+04 0.46171E-03 -0.46110E-04 2436 0.142E-02 0.126E-01
RMM: 13 -0.158014833813E+04 0.20917E-03 -0.18211E-04 2353 0.889E-03 0.607E-02
RMM: 14 -0.158014826413E+04 0.73997E-04 -0.70658E-05 2169 0.527E-03 0.379E-02
RMM: 15 -0.158014825406E+04 0.10069E-04 -0.33091E-05 1641 0.346E-03 0.275E-02
RMM: 16 -0.158014824695E+04 0.71159E-05 -0.14555E-05 1386 0.243E-03
877 T= 1547. E= -.14730737E+04 F= -.15801482E+04 E0= -.15801484E+04 EK= 0.57390E+02 SP= 0.50E+02 SK= 0.46E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158007802558E+04 0.70228E-01 -0.16901E+00 2420 0.945E-01 0.802E-01
RMM: 2 -0.158018566921E+04 -0.10764E+00 -0.40397E-01 2881 0.340E-01 0.161E+00
RMM: 3 -0.158050979583E+04 -0.32413E+00 -0.81776E-02 2589 0.157E-01 0.429E+00
RMM: 4 -0.158046755212E+04 0.42244E-01 -0.68171E-02 2506 0.144E-01 0.335E+00
RMM: 5 -0.158030886677E+04 0.15869E+00 -0.34142E-02 2504 0.105E-01 0.258E+00
RMM: 6 -0.158013266159E+04 0.17621E+00 -0.15438E-02 2504 0.716E-02 0.812E-01
RMM: 7 -0.158012482753E+04 0.78341E-02 -0.74073E-03 2496 0.517E-02 0.469E-01
RMM: 8 -0.158014417791E+04 -0.19350E-01 -0.81535E-03 2645 0.435E-02 0.818E-01
RMM: 9 -0.158012133668E+04 0.22841E-01 -0.43612E-03 2550 0.362E-02 0.311E-01
RMM: 10 -0.158012089898E+04 0.43770E-03 -0.22546E-03 2494 0.296E-02 0.277E-01
RMM: 11 -0.158012003889E+04 0.86009E-03 -0.12172E-03 2452 0.230E-02 0.178E-01
RMM: 12 -0.158011976712E+04 0.27178E-03 -0.50211E-04 2419 0.156E-02 0.105E-01
RMM: 13 -0.158011949281E+04 0.27431E-03 -0.18390E-04 2396 0.857E-03 0.636E-02
RMM: 14 -0.158011945220E+04 0.40607E-04 -0.62241E-05 2045 0.494E-03 0.352E-02
RMM: 15 -0.158011944417E+04 0.80281E-05 -0.31086E-05 1627 0.338E-03
878 T= 1549. E= -.14730552E+04 F= -.15801194E+04 E0= -.15801099E+04 EK= 0.57474E+02 SP= 0.50E+02 SK= 0.17E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157955517521E+04 0.56428E+00 -0.17195E+00 2420 0.937E-01 0.743E-01
RMM: 2 -0.157966738466E+04 -0.11221E+00 -0.43631E-01 2900 0.346E-01 0.181E+00
RMM: 3 -0.157980275612E+04 -0.13537E+00 -0.72170E-02 2594 0.151E-01 0.277E+00
RMM: 4 -0.158035035491E+04 -0.54760E+00 -0.66590E-02 2511 0.136E-01 0.651E+00
RMM: 5 -0.157964137396E+04 0.70898E+00 -0.40677E-02 2512 0.117E-01 0.123E+00
RMM: 6 -0.157962859311E+04 0.12781E-01 -0.13371E-02 2473 0.775E-02 0.724E-01
RMM: 7 -0.157961464181E+04 0.13951E-01 -0.83737E-03 2551 0.481E-02 0.664E-01
RMM: 8 -0.157961834984E+04 -0.37080E-02 -0.67638E-03 2572 0.436E-02 0.761E-01
RMM: 9 -0.157960235276E+04 0.15997E-01 -0.38665E-03 2547 0.344E-02 0.339E-01
RMM: 10 -0.157960058254E+04 0.17702E-02 -0.17859E-03 2470 0.272E-02 0.273E-01
RMM: 11 -0.157960017529E+04 0.40725E-03 -0.10013E-03 2455 0.209E-02 0.186E-01
RMM: 12 -0.157959962180E+04 0.55348E-03 -0.44396E-04 2430 0.143E-02 0.851E-02
RMM: 13 -0.157959959140E+04 0.30408E-04 -0.16246E-04 2358 0.820E-03 0.628E-02
RMM: 14 -0.157959944884E+04 0.14256E-03 -0.67805E-05 2090 0.468E-03 0.357E-02
RMM: 15 -0.157959943843E+04 0.10412E-04 -0.23702E-05 1569 0.310E-03 0.221E-02
RMM: 16 -0.157959943451E+04 0.39135E-05 -0.97701E-06 1373 0.195E-03
879 T= 1538. E= -.14730139E+04 F= -.15795994E+04 E0= -.15795857E+04 EK= 0.57043E+02 SP= 0.50E+02 SK= 0.30E-03
Information: wavefunction orthogonal band 1201 0.8838
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157911430819E+04 0.48513E+00 -0.16199E+00 2420 0.900E-01 0.632E-01
RMM: 2 -0.157920545408E+04 -0.91146E-01 -0.45839E-01 2920 0.338E-01 0.158E+00
RMM: 3 -0.157930987443E+04 -0.10442E+00 -0.67068E-02 2571 0.148E-01 0.238E+00
RMM: 4 -0.157938205107E+04 -0.72177E-01 -0.46822E-02 2686 0.102E-01 0.230E+00
RMM: 5 -0.157930825671E+04 0.73794E-01 -0.20669E-02 2511 0.775E-02 0.276E+00
RMM: 6 -0.157916910259E+04 0.13915E+00 -0.14530E-02 2536 0.688E-02 0.730E-01
RMM: 7 -0.157916955439E+04 -0.45180E-03 -0.72036E-03 2552 0.485E-02 0.482E-01
RMM: 8 -0.157917689272E+04 -0.73383E-02 -0.65429E-03 2655 0.374E-02 0.608E-01
RMM: 9 -0.157916365670E+04 0.13236E-01 -0.38689E-03 2582 0.337E-02 0.302E-01
RMM: 10 -0.157916219632E+04 0.14604E-02 -0.15288E-03 2460 0.258E-02 0.223E-01
RMM: 11 -0.157916162877E+04 0.56755E-03 -0.89800E-04 2467 0.191E-02 0.178E-01
RMM: 12 -0.157916117528E+04 0.45349E-03 -0.40232E-04 2447 0.137E-02 0.802E-02
RMM: 13 -0.157916102404E+04 0.15124E-03 -0.12570E-04 2319 0.767E-03 0.613E-02
RMM: 14 -0.157916098891E+04 0.35131E-04 -0.44568E-05 1837 0.432E-03 0.298E-02
RMM: 15 -0.157916097964E+04 0.92749E-05 -0.18226E-05 1438 0.268E-03
880 T= 1527. E= -.14729935E+04 F= -.15791610E+04 E0= -.15791479E+04 EK= 0.56636E+02 SP= 0.50E+02 SK= 0.90E-07
Information: wavefunction orthogonal band 1210 0.8690
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157902490840E+04 0.13608E+00 -0.14599E+00 2425 0.831E-01 0.558E-01
RMM: 2 -0.157908424752E+04 -0.59339E-01 -0.45660E-01 2949 0.320E-01 0.911E-01
RMM: 3 -0.157930859923E+04 -0.22435E+00 -0.60132E-02 2618 0.137E-01 0.327E+00
RMM: 4 -0.157908962090E+04 0.21898E+00 -0.24453E-02 2507 0.920E-02 0.641E-01
RMM: 5 -0.157914976662E+04 -0.60146E-01 -0.12259E-02 2668 0.589E-02 0.159E+00
RMM: 6 -0.157907846844E+04 0.71298E-01 -0.49810E-03 2472 0.394E-02 0.620E-01
RMM: 7 -0.157907679541E+04 0.16730E-02 -0.39497E-03 2565 0.339E-02 0.403E-01
RMM: 8 -0.157908161265E+04 -0.48172E-02 -0.29221E-03 2596 0.289E-02 0.487E-01
RMM: 9 -0.157907498058E+04 0.66321E-02 -0.20462E-03 2580 0.234E-02 0.316E-01
RMM: 10 -0.157907256068E+04 0.24199E-02 -0.11463E-03 2506 0.218E-02 0.174E-01
RMM: 11 -0.157907255807E+04 0.26106E-05 -0.70661E-04 2483 0.174E-02 0.154E-01
RMM: 12 -0.157907229292E+04 0.26515E-03 -0.30090E-04 2422 0.118E-02 0.849E-02
RMM: 13 -0.157907217387E+04 0.11904E-03 -0.89269E-05 2303 0.658E-03 0.355E-02
RMM: 14 -0.157907215759E+04 0.16284E-04 -0.27620E-05 1625 0.334E-03 0.213E-02
RMM: 15 -0.157907215433E+04 0.32567E-05 -0.10764E-05 1373 0.207E-03
881 T= 1523. E= -.14730195E+04 F= -.15790722E+04 E0= -.15790627E+04 EK= 0.56509E+02 SP= 0.50E+02 SK= 0.20E-03
Information: wavefunction orthogonal band 1206 0.8907
Information: wavefunction orthogonal band 1207 0.8619
Information: wavefunction orthogonal band 1209 0.8701
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157898239840E+04 0.89759E-01 -0.13331E+00 2424 0.802E-01 0.571E-01
RMM: 2 -0.157905205461E+04 -0.69656E-01 -0.39030E-01 2935 0.305E-01 0.120E+00
RMM: 3 -0.157919413434E+04 -0.14208E+00 -0.56693E-02 2630 0.131E-01 0.282E+00
RMM: 4 -0.157906310516E+04 0.13103E+00 -0.23392E-02 2499 0.914E-02 0.140E+00
RMM: 5 -0.157907182236E+04 -0.87172E-02 -0.10913E-02 2523 0.610E-02 0.138E+00
RMM: 6 -0.157904711045E+04 0.24712E-01 -0.73920E-03 2601 0.426E-02 0.787E-01
RMM: 7 -0.157902628061E+04 0.20830E-01 -0.37470E-03 2503 0.355E-02 0.345E-01
RMM: 8 -0.157903313407E+04 -0.68535E-02 -0.35600E-03 2616 0.306E-02 0.616E-01
RMM: 9 -0.157902331948E+04 0.98146E-02 -0.18878E-03 2509 0.259E-02 0.220E-01
RMM: 10 -0.157902337455E+04 -0.55067E-04 -0.11964E-03 2537 0.214E-02 0.192E-01
RMM: 11 -0.157902313971E+04 0.23484E-03 -0.66155E-04 2465 0.171E-02 0.124E-01
RMM: 12 -0.157902298513E+04 0.15458E-03 -0.29186E-04 2450 0.109E-02 0.802E-02
RMM: 13 -0.157902281043E+04 0.17470E-03 -0.86079E-05 2289 0.618E-03 0.385E-02
RMM: 14 -0.157902278179E+04 0.28638E-04 -0.30493E-05 1649 0.336E-03 0.224E-02
RMM: 15 -0.157902277847E+04 0.33196E-05 -0.11452E-05 1373 0.213E-03
882 T= 1520. E= -.14730575E+04 F= -.15790228E+04 E0= -.15790171E+04 EK= 0.56387E+02 SP= 0.50E+02 SK= 0.68E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157851550683E+04 0.50727E+00 -0.13613E+00 2420 0.831E-01 0.645E-01
RMM: 2 -0.157858271256E+04 -0.67206E-01 -0.37420E-01 2908 0.310E-01 0.947E-01
RMM: 3 -0.157888584645E+04 -0.30313E+00 -0.67535E-02 2631 0.140E-01 0.372E+00
RMM: 4 -0.157873861513E+04 0.14723E+00 -0.47776E-02 2499 0.121E-01 0.233E+00
RMM: 5 -0.157874372097E+04 -0.51058E-02 -0.26430E-02 2500 0.937E-02 0.289E+00
RMM: 6 -0.157856786507E+04 0.17586E+00 -0.12327E-02 2482 0.644E-02 0.775E-01
RMM: 7 -0.157855764379E+04 0.10221E-01 -0.57973E-03 2503 0.471E-02 0.386E-01
RMM: 8 -0.157856742449E+04 -0.97807E-02 -0.53567E-03 2612 0.355E-02 0.635E-01
RMM: 9 -0.157855564338E+04 0.11781E-01 -0.30789E-03 2539 0.309E-02 0.280E-01
RMM: 10 -0.157855453840E+04 0.11050E-02 -0.14709E-03 2471 0.246E-02 0.236E-01
RMM: 11 -0.157855431382E+04 0.22458E-03 -0.92265E-04 2473 0.199E-02 0.195E-01
RMM: 12 -0.157855396722E+04 0.34660E-03 -0.41055E-04 2424 0.141E-02 0.956E-02
RMM: 13 -0.157855385982E+04 0.10739E-03 -0.15005E-04 2325 0.826E-03 0.580E-02
RMM: 14 -0.157855384287E+04 0.16955E-04 -0.63903E-05 2102 0.490E-03 0.350E-02
RMM: 15 -0.157855382593E+04 0.16943E-04 -0.36214E-05 1710 0.338E-03 0.259E-02
RMM: 16 -0.157855382030E+04 0.56249E-05 -0.13902E-05 1383 0.230E-03
883 T= 1506. E= -.14730558E+04 F= -.15785538E+04 E0= -.15785522E+04 EK= 0.55867E+02 SP= 0.50E+02 SK= 0.11E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157758049569E+04 0.97333E+00 -0.14620E+00 2420 0.855E-01 0.655E-01
RMM: 2 -0.157769988757E+04 -0.11939E+00 -0.39651E-01 2902 0.326E-01 0.183E+00
RMM: 3 -0.157773687194E+04 -0.36984E-01 -0.64905E-02 2594 0.142E-01 0.218E+00
RMM: 4 -0.157794504003E+04 -0.20817E+00 -0.39991E-02 2493 0.112E-01 0.424E+00
RMM: 5 -0.157764897543E+04 0.29606E+00 -0.19932E-02 2500 0.841E-02 0.985E-01
RMM: 6 -0.157763781119E+04 0.11164E-01 -0.86492E-03 2515 0.572E-02 0.578E-01
RMM: 7 -0.157762725438E+04 0.10557E-01 -0.48758E-03 2542 0.370E-02 0.445E-01
RMM: 8 -0.157762347413E+04 0.37802E-02 -0.26412E-03 2497 0.306E-02 0.356E-01
RMM: 9 -0.157762522336E+04 -0.17492E-02 -0.22584E-03 2563 0.263E-02 0.421E-01
RMM: 10 -0.157762305526E+04 0.21681E-02 -0.18907E-03 2606 0.233E-02 0.250E-01
RMM: 11 -0.157762198655E+04 0.10687E-02 -0.11365E-03 2567 0.193E-02 0.176E-01
RMM: 12 -0.157762108024E+04 0.90631E-03 -0.46863E-04 2462 0.136E-02 0.791E-02
RMM: 13 -0.157762088146E+04 0.19878E-03 -0.14238E-04 2335 0.794E-03 0.490E-02
RMM: 14 -0.157762085885E+04 0.22612E-04 -0.66300E-05 2095 0.485E-03 0.391E-02
RMM: 15 -0.157762083561E+04 0.23235E-04 -0.28788E-05 1640 0.329E-03 0.212E-02
RMM: 16 -0.157762083016E+04 0.54542E-05 -0.12264E-05 1376 0.213E-03
884 T= 1480. E= -.14730203E+04 F= -.15776208E+04 E0= -.15776236E+04 EK= 0.54912E+02 SP= 0.50E+02 SK= 0.86E-03
Information: wavefunction orthogonal band 1207 0.8880
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157656724467E+04 0.10536E+01 -0.14839E+00 2420 0.858E-01 0.638E-01
RMM: 2 -0.157679159812E+04 -0.22435E+00 -0.40898E-01 2902 0.330E-01 0.256E+00
RMM: 3 -0.157664850077E+04 0.14310E+00 -0.66613E-02 2588 0.145E-01 0.140E+00
RMM: 4 -0.157689234646E+04 -0.24385E+00 -0.43804E-02 2536 0.113E-01 0.370E+00
RMM: 5 -0.157670570811E+04 0.18664E+00 -0.24080E-02 2517 0.862E-02 0.189E+00
RMM: 6 -0.157661169075E+04 0.94017E-01 -0.10484E-02 2477 0.642E-02 0.425E-01
RMM: 7 -0.157661859350E+04 -0.69028E-02 -0.58718E-03 2565 0.422E-02 0.490E-01
RMM: 8 -0.157662260176E+04 -0.40083E-02 -0.54318E-03 2629 0.351E-02 0.583E-01
RMM: 9 -0.157660889852E+04 0.13703E-01 -0.25679E-03 2501 0.304E-02 0.218E-01
RMM: 10 -0.157660945468E+04 -0.55615E-03 -0.14521E-03 2491 0.238E-02 0.248E-01
RMM: 11 -0.157660855019E+04 0.90449E-03 -0.68205E-04 2443 0.173E-02 0.143E-01
RMM: 12 -0.157660832108E+04 0.22911E-03 -0.26533E-04 2396 0.113E-02 0.637E-02
RMM: 13 -0.157660829146E+04 0.29620E-04 -0.11780E-04 2423 0.630E-03 0.513E-02
RMM: 14 -0.157660826027E+04 0.31188E-04 -0.40051E-05 1757 0.386E-03 0.261E-02
RMM: 15 -0.157660825396E+04 0.63157E-05 -0.18892E-05 1454 0.270E-03
885 T= 1453. E= -.14729863E+04 F= -.15766083E+04 E0= -.15766148E+04 EK= 0.53895E+02 SP= 0.50E+02 SK= 0.12E-03
Information: wavefunction orthogonal band 1206 0.8918
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157589045716E+04 0.71780E+00 -0.14118E+00 2420 0.839E-01 0.620E-01
RMM: 2 -0.157608643886E+04 -0.19598E+00 -0.39357E-01 2895 0.322E-01 0.235E+00
RMM: 3 -0.157597657336E+04 0.10987E+00 -0.65195E-02 2601 0.143E-01 0.146E+00
RMM: 4 -0.157616842229E+04 -0.19185E+00 -0.46517E-02 2618 0.108E-01 0.238E+00
RMM: 5 -0.157605835029E+04 0.11007E+00 -0.23175E-02 2521 0.811E-02 0.280E+00
RMM: 6 -0.157593697133E+04 0.12138E+00 -0.13858E-02 2522 0.690E-02 0.476E-01
RMM: 7 -0.157594051295E+04 -0.35416E-02 -0.63123E-03 2539 0.445E-02 0.596E-01
RMM: 8 -0.157593776913E+04 0.27438E-02 -0.51755E-03 2618 0.354E-02 0.450E-01
RMM: 9 -0.157593175873E+04 0.60104E-02 -0.26502E-03 2520 0.291E-02 0.255E-01
RMM: 10 -0.157593070820E+04 0.10505E-02 -0.14153E-03 2478 0.235E-02 0.204E-01
RMM: 11 -0.157593037429E+04 0.33391E-03 -0.71907E-04 2444 0.176E-02 0.154E-01
RMM: 12 -0.157593002044E+04 0.35385E-03 -0.25188E-04 2411 0.111E-02 0.878E-02
RMM: 13 -0.157592994129E+04 0.79150E-04 -0.10301E-04 2326 0.661E-03 0.512E-02
RMM: 14 -0.157592994231E+04 -0.10156E-05 -0.55120E-05 1930 0.412E-03
886 T= 1435. E= -.14729704E+04 F= -.15759299E+04 E0= -.15759387E+04 EK= 0.53236E+02 SP= 0.50E+02 SK= 0.41E-03
Information: wavefunction orthogonal band 1208 0.8838
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157571098143E+04 0.21896E+00 -0.13355E+00 2420 0.821E-01 0.602E-01
RMM: 2 -0.157590687652E+04 -0.19590E+00 -0.36675E-01 2884 0.312E-01 0.262E+00
RMM: 3 -0.157581059879E+04 0.96278E-01 -0.64095E-02 2573 0.143E-01 0.159E+00
RMM: 4 -0.157617826110E+04 -0.36766E+00 -0.60990E-02 2623 0.114E-01 0.312E+00
RMM: 5 -0.157586687943E+04 0.31138E+00 -0.30531E-02 2524 0.949E-02 0.261E+00
RMM: 6 -0.157575758283E+04 0.10930E+00 -0.18325E-02 2545 0.774E-02 0.565E-01
RMM: 7 -0.157575328632E+04 0.42965E-02 -0.84638E-03 2622 0.469E-02 0.500E-01
RMM: 8 -0.157575350041E+04 -0.21409E-03 -0.44089E-03 2524 0.343E-02 0.458E-01
RMM: 9 -0.157574773172E+04 0.57687E-02 -0.19177E-03 2449 0.275E-02 0.207E-01
RMM: 10 -0.157574766086E+04 0.70858E-04 -0.11904E-03 2466 0.220E-02 0.194E-01
RMM: 11 -0.157574777388E+04 -0.11302E-03 -0.75830E-04 2491 0.168E-02 0.168E-01
RMM: 12 -0.157574701530E+04 0.75858E-03 -0.28941E-04 2430 0.118E-02 0.752E-02
RMM: 13 -0.157574697083E+04 0.44468E-04 -0.10860E-04 2349 0.663E-03 0.538E-02
RMM: 14 -0.157574695519E+04 0.15640E-04 -0.47861E-05 1887 0.429E-03 0.313E-02
RMM: 15 -0.157574694439E+04 0.10803E-04 -0.27014E-05 1591 0.284E-03 0.224E-02
RMM: 16 -0.157574693401E+04 0.10383E-04 -0.10086E-05 1372 0.197E-03 0.152E-02
RMM: 17 -0.157574693314E+04 0.86699E-06 -0.52290E-06 1365 0.141E-03
887 T= 1431. E= -.14729808E+04 F= -.15757469E+04 E0= -.15757573E+04 EK= 0.53103E+02 SP= 0.50E+02 SK= 0.33E-02
Information: wavefunction orthogonal band 1209 0.8834
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157593372798E+04 -0.18679E+00 -0.13579E+00 2420 0.822E-01 0.591E-01
RMM: 2 -0.157598117108E+04 -0.47443E-01 -0.36596E-01 2921 0.311E-01 0.948E-01
RMM: 3 -0.157623795849E+04 -0.25679E+00 -0.64332E-02 2560 0.143E-01 0.353E+00
RMM: 4 -0.157615165375E+04 0.86305E-01 -0.38639E-02 2506 0.107E-01 0.203E+00
RMM: 5 -0.157607331878E+04 0.78335E-01 -0.17851E-02 2511 0.772E-02 0.225E+00
RMM: 6 -0.157598099821E+04 0.92321E-01 -0.10742E-02 2496 0.611E-02 0.559E-01
RMM: 7 -0.157597411334E+04 0.68849E-02 -0.42164E-03 2524 0.398E-02 0.378E-01
RMM: 8 -0.157598039089E+04 -0.62776E-02 -0.35568E-03 2562 0.313E-02 0.556E-01
RMM: 9 -0.157597273225E+04 0.76586E-02 -0.22920E-03 2540 0.269E-02 0.290E-01
RMM: 10 -0.157597193539E+04 0.79687E-03 -0.11233E-03 2480 0.215E-02 0.208E-01
RMM: 11 -0.157597169630E+04 0.23908E-03 -0.77978E-04 2489 0.181E-02 0.148E-01
RMM: 12 -0.157597154510E+04 0.15120E-03 -0.35990E-04 2442 0.128E-02 0.105E-01
RMM: 13 -0.157597134697E+04 0.19813E-03 -0.12631E-04 2326 0.771E-03 0.508E-02
RMM: 14 -0.157597132331E+04 0.23663E-04 -0.47447E-05 1820 0.416E-03 0.298E-02
RMM: 15 -0.157597132067E+04 0.26430E-05 -0.16146E-05 1395 0.252E-03
888 T= 1440. E= -.14730025E+04 F= -.15759713E+04 E0= -.15759813E+04 EK= 0.53426E+02 SP= 0.50E+02 SK= 0.86E-02
Information: wavefunction orthogonal band 1210 0.8969
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157639257104E+04 -0.42125E+00 -0.13116E+00 2421 0.814E-01 0.576E-01
RMM: 2 -0.157650548522E+04 -0.11291E+00 -0.34530E-01 2886 0.308E-01 0.171E+00
RMM: 3 -0.157650797984E+04 -0.24946E-02 -0.57287E-02 2659 0.132E-01 0.217E+00
RMM: 4 -0.157673712970E+04 -0.22915E+00 -0.48125E-02 2598 0.110E-01 0.341E+00
RMM: 5 -0.157658793053E+04 0.14920E+00 -0.29456E-02 2524 0.933E-02 0.203E+00
RMM: 6 -0.157643315404E+04 0.15478E+00 -0.12067E-02 2480 0.656E-02 0.457E-01
RMM: 7 -0.157643247562E+04 0.67842E-03 -0.67941E-03 2622 0.430E-02 0.424E-01
RMM: 8 -0.157643242848E+04 0.47143E-04 -0.28630E-03 2486 0.313E-02 0.395E-01
RMM: 9 -0.157643177773E+04 0.65075E-03 -0.18535E-03 2514 0.238E-02 0.307E-01
RMM: 10 -0.157642876697E+04 0.30108E-02 -0.12692E-03 2515 0.214E-02 0.179E-01
RMM: 11 -0.157642843344E+04 0.33353E-03 -0.64912E-04 2456 0.166E-02 0.133E-01
RMM: 12 -0.157642827291E+04 0.16053E-03 -0.26428E-04 2428 0.111E-02 0.813E-02
RMM: 13 -0.157642817794E+04 0.94972E-04 -0.88968E-05 2309 0.656E-03 0.385E-02
RMM: 14 -0.157642817358E+04 0.43570E-05 -0.38500E-05 1718 0.362E-03
889 T= 1457. E= -.14730164E+04 F= -.15764282E+04 E0= -.15764356E+04 EK= 0.54044E+02 SP= 0.49E+02 SK= 0.15E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157696262624E+04 -0.53445E+00 -0.13407E+00 2420 0.819E-01 0.582E-01
RMM: 2 -0.157717655183E+04 -0.21393E+00 -0.36765E-01 2888 0.317E-01 0.217E+00
RMM: 3 -0.157707265289E+04 0.10390E+00 -0.60506E-02 2600 0.137E-01 0.220E+00
RMM: 4 -0.157718088561E+04 -0.10823E+00 -0.50962E-02 2644 0.110E-01 0.250E+00
RMM: 5 -0.157729621418E+04 -0.11533E+00 -0.36996E-02 2559 0.978E-02 0.307E+00
RMM: 6 -0.157701195977E+04 0.28425E+00 -0.18538E-02 2500 0.790E-02 0.708E-01
RMM: 7 -0.157700252677E+04 0.94330E-02 -0.68870E-03 2521 0.495E-02 0.370E-01
RMM: 8 -0.157700622249E+04 -0.36957E-02 -0.42851E-03 2581 0.332E-02 0.517E-01
RMM: 9 -0.157700051300E+04 0.57095E-02 -0.24379E-03 2507 0.286E-02 0.256E-01
RMM: 10 -0.157700073227E+04 -0.21926E-03 -0.13041E-03 2486 0.222E-02 0.209E-01
RMM: 11 -0.157699950766E+04 0.12246E-02 -0.78582E-04 2499 0.172E-02 0.172E-01
RMM: 12 -0.157699916250E+04 0.34516E-03 -0.31947E-04 2429 0.124E-02 0.762E-02
RMM: 13 -0.157699913330E+04 0.29200E-04 -0.13663E-04 2374 0.740E-03 0.573E-02
RMM: 14 -0.157699906098E+04 0.72323E-04 -0.57934E-05 2043 0.457E-03 0.292E-02
RMM: 15 -0.157699903717E+04 0.23808E-04 -0.26053E-05 1586 0.314E-03 0.180E-02
RMM: 16 -0.157699903583E+04 0.13389E-05 -0.11831E-05 1372 0.212E-03
890 T= 1478. E= -.14730201E+04 F= -.15769990E+04 E0= -.15770026E+04 EK= 0.54826E+02 SP= 0.49E+02 SK= 0.19E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157759084228E+04 -0.59181E+00 -0.14697E+00 2420 0.845E-01 0.612E-01
RMM: 2 -0.157764721500E+04 -0.56373E-01 -0.40986E-01 2914 0.329E-01 0.873E-01
RMM: 3 -0.157801322253E+04 -0.36601E+00 -0.70401E-02 2617 0.145E-01 0.406E+00
RMM: 4 -0.157771609149E+04 0.29713E+00 -0.33404E-02 2461 0.110E-01 0.194E+00
RMM: 5 -0.157770061092E+04 0.15481E-01 -0.15666E-02 2508 0.745E-02 0.165E+00
RMM: 6 -0.157765758005E+04 0.43031E-01 -0.10552E-02 2566 0.528E-02 0.795E-01
RMM: 7 -0.157763481399E+04 0.22766E-01 -0.40510E-03 2462 0.397E-02 0.358E-01
RMM: 8 -0.157763490163E+04 -0.87641E-04 -0.22111E-03 2496 0.282E-02 0.321E-01
RMM: 9 -0.157763802357E+04 -0.31219E-02 -0.18516E-03 2559 0.236E-02 0.377E-01
RMM: 10 -0.157763409395E+04 0.39296E-02 -0.13619E-03 2562 0.206E-02 0.223E-01
RMM: 11 -0.157763359433E+04 0.49962E-03 -0.83538E-04 2506 0.185E-02 0.159E-01
RMM: 12 -0.157763330009E+04 0.29425E-03 -0.36471E-04 2430 0.131E-02 0.995E-02
RMM: 13 -0.157763318874E+04 0.11135E-03 -0.11828E-04 2320 0.749E-03 0.472E-02
RMM: 14 -0.157763317848E+04 0.10257E-04 -0.45305E-05 1803 0.410E-03 0.293E-02
RMM: 15 -0.157763316965E+04 0.88251E-05 -0.19540E-05 1466 0.269E-03
891 T= 1501. E= -.14730243E+04 F= -.15776332E+04 E0= -.15776316E+04 EK= 0.55695E+02 SP= 0.49E+02 SK= 0.21E-01
Information: wavefunction orthogonal band 1209 0.8687
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157826022955E+04 -0.62705E+00 -0.14762E+00 2420 0.854E-01 0.629E-01
RMM: 2 -0.157839418620E+04 -0.13396E+00 -0.42565E-01 2927 0.329E-01 0.194E+00
RMM: 3 -0.157839222311E+04 0.19631E-02 -0.63263E-02 2618 0.141E-01 0.222E+00
RMM: 4 -0.157886682409E+04 -0.47460E+00 -0.60031E-02 2569 0.123E-01 0.444E+00
RMM: 5 -0.157842904660E+04 0.43778E+00 -0.32899E-02 2500 0.102E-01 0.177E+00
RMM: 6 -0.157831114802E+04 0.11790E+00 -0.14195E-02 2480 0.717E-02 0.538E-01
RMM: 7 -0.157831051844E+04 0.62958E-03 -0.73795E-03 2598 0.451E-02 0.529E-01
RMM: 8 -0.157831014271E+04 0.37572E-03 -0.42230E-03 2532 0.344E-02 0.513E-01
RMM: 9 -0.157830477540E+04 0.53673E-02 -0.19175E-03 2474 0.269E-02 0.253E-01
RMM: 10 -0.157830435890E+04 0.41650E-03 -0.11869E-03 2478 0.219E-02 0.204E-01
RMM: 11 -0.157830402082E+04 0.33808E-03 -0.68062E-04 2472 0.170E-02 0.150E-01
RMM: 12 -0.157830371372E+04 0.30710E-03 -0.31237E-04 2425 0.121E-02 0.884E-02
RMM: 13 -0.157830363548E+04 0.78233E-04 -0.12007E-04 2323 0.753E-03 0.483E-02
RMM: 14 -0.157830362187E+04 0.13618E-04 -0.51441E-05 1846 0.416E-03 0.306E-02
RMM: 15 -0.157830361167E+04 0.10200E-04 -0.17992E-05 1429 0.268E-03 0.174E-02
RMM: 16 -0.157830360891E+04 0.27546E-05 -0.78536E-06 1366 0.172E-03
892 T= 1526. E= -.14730347E+04 F= -.15783036E+04 E0= -.15782967E+04 EK= 0.56597E+02 SP= 0.49E+02 SK= 0.19E-01
Information: wavefunction orthogonal band 1210 0.8685
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157892420936E+04 -0.62060E+00 -0.14236E+00 2421 0.845E-01 0.638E-01
RMM: 2 -0.157919197856E+04 -0.26777E+00 -0.41600E-01 2911 0.322E-01 0.256E+00
RMM: 3 -0.157902413467E+04 0.16784E+00 -0.64571E-02 2593 0.142E-01 0.198E+00
RMM: 4 -0.157918275325E+04 -0.15862E+00 -0.60684E-02 2641 0.118E-01 0.232E+00
RMM: 5 -0.157942375973E+04 -0.24101E+00 -0.49548E-02 2612 0.111E-01 0.438E+00
RMM: 6 -0.157898247118E+04 0.44129E+00 -0.23212E-02 2508 0.879E-02 0.706E-01
RMM: 7 -0.157897059533E+04 0.11876E-01 -0.98959E-03 2575 0.552E-02 0.463E-01
RMM: 8 -0.157897548780E+04 -0.48925E-02 -0.60577E-03 2588 0.382E-02 0.584E-01
RMM: 9 -0.157896683350E+04 0.86543E-02 -0.25573E-03 2475 0.307E-02 0.254E-01
RMM: 10 -0.157896618876E+04 0.64474E-03 -0.13686E-03 2467 0.233E-02 0.198E-01
RMM: 11 -0.157896661041E+04 -0.42165E-03 -0.95828E-04 2527 0.182E-02 0.178E-01
RMM: 12 -0.157896548287E+04 0.11275E-02 -0.41162E-04 2457 0.132E-02 0.840E-02
RMM: 13 -0.157896537867E+04 0.10419E-03 -0.14138E-04 2332 0.819E-03 0.521E-02
RMM: 14 -0.157896536056E+04 0.18117E-04 -0.58220E-05 2010 0.466E-03 0.390E-02
RMM: 15 -0.157896534858E+04 0.11976E-04 -0.27594E-05 1591 0.312E-03 0.226E-02
RMM: 16 -0.157896534162E+04 0.69605E-05 -0.11868E-05 1371 0.215E-03
893 T= 1549. E= -.14730463E+04 F= -.15789653E+04 E0= -.15789547E+04 EK= 0.57468E+02 SP= 0.48E+02 SK= 0.14E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157943915927E+04 -0.47381E+00 -0.13263E+00 2420 0.815E-01 0.650E-01
RMM: 2 -0.157977364076E+04 -0.33448E+00 -0.38893E-01 2908 0.312E-01 0.303E+00
RMM: 3 -0.157952080732E+04 0.25283E+00 -0.62589E-02 2566 0.141E-01 0.171E+00
RMM: 4 -0.157966293541E+04 -0.14213E+00 -0.61507E-02 2634 0.120E-01 0.255E+00
RMM: 5 -0.157976374784E+04 -0.10081E+00 -0.36016E-02 2528 0.103E-01 0.327E+00
RMM: 6 -0.157949243717E+04 0.27131E+00 -0.14511E-02 2467 0.709E-02 0.791E-01
RMM: 7 -0.157948119056E+04 0.11247E-01 -0.73953E-03 2579 0.488E-02 0.369E-01
RMM: 8 -0.157948980791E+04 -0.86173E-02 -0.52872E-03 2579 0.367E-02 0.627E-01
RMM: 9 -0.157947907708E+04 0.10731E-01 -0.27678E-03 2507 0.302E-02 0.270E-01
RMM: 10 -0.157947807845E+04 0.99863E-03 -0.12626E-03 2461 0.230E-02 0.169E-01
RMM: 11 -0.157947802991E+04 0.48545E-04 -0.61719E-04 2453 0.164E-02 0.135E-01
RMM: 12 -0.157947773556E+04 0.29435E-03 -0.26094E-04 2406 0.110E-02 0.738E-02
RMM: 13 -0.157947767519E+04 0.60374E-04 -0.10209E-04 2336 0.666E-03 0.345E-02
RMM: 14 -0.157947768005E+04 -0.48623E-05 -0.46821E-05 1794 0.382E-03
894 T= 1567. E= -.14730704E+04 F= -.15794777E+04 E0= -.15794641E+04 EK= 0.58134E+02 SP= 0.48E+02 SK= 0.72E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157956622985E+04 -0.88555E-01 -0.13349E+00 2421 0.815E-01 0.613E-01
RMM: 2 -0.157964368439E+04 -0.77455E-01 -0.38023E-01 2938 0.311E-01 0.116E+00
RMM: 3 -0.157981405625E+04 -0.17037E+00 -0.58851E-02 2624 0.133E-01 0.302E+00
RMM: 4 -0.157978526413E+04 0.28792E-01 -0.43196E-02 2497 0.114E-01 0.264E+00
RMM: 5 -0.157984844999E+04 -0.63186E-01 -0.29575E-02 2543 0.929E-02 0.335E+00
RMM: 6 -0.157961750715E+04 0.23094E+00 -0.16521E-02 2513 0.743E-02 0.594E-01
RMM: 7 -0.157962075175E+04 -0.32446E-02 -0.66643E-03 2537 0.471E-02 0.564E-01
RMM: 8 -0.157960899411E+04 0.11758E-01 -0.40581E-03 2530 0.335E-02 0.434E-01
RMM: 9 -0.157960606571E+04 0.29284E-02 -0.16023E-03 2433 0.259E-02 0.225E-01
RMM: 10 -0.157960576794E+04 0.29777E-03 -0.94336E-04 2458 0.203E-02 0.177E-01
RMM: 11 -0.157960580182E+04 -0.33881E-04 -0.74420E-04 2519 0.169E-02 0.179E-01
RMM: 12 -0.157960546783E+04 0.33399E-03 -0.36092E-04 2451 0.128E-02 0.819E-02
RMM: 13 -0.157960535757E+04 0.11026E-03 -0.12845E-04 2322 0.746E-03 0.462E-02
RMM: 14 -0.157960534934E+04 0.82257E-05 -0.58150E-05 1944 0.429E-03
895 T= 1573. E= -.14730792E+04 F= -.15796053E+04 E0= -.15795882E+04 EK= 0.58367E+02 SP= 0.48E+02 SK= 0.21E-02
Information: wavefunction orthogonal band 1204 0.8966
Information: wavefunction orthogonal band 1209 0.8870
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157927757285E+04 0.32778E+00 -0.14282E+00 2421 0.847E-01 0.616E-01
RMM: 2 -0.157954268198E+04 -0.26511E+00 -0.40572E-01 2901 0.329E-01 0.303E+00
RMM: 3 -0.157935609080E+04 0.18659E+00 -0.65409E-02 2559 0.145E-01 0.135E+00
RMM: 4 -0.157953115857E+04 -0.17507E+00 -0.47915E-02 2554 0.117E-01 0.393E+00
RMM: 5 -0.157952677977E+04 0.43788E-02 -0.30718E-02 2540 0.941E-02 0.223E+00
RMM: 6 -0.157933612033E+04 0.19066E+00 -0.13359E-02 2476 0.684E-02 0.779E-01
RMM: 7 -0.157931921555E+04 0.16905E-01 -0.56648E-03 2501 0.472E-02 0.317E-01
RMM: 8 -0.157931982079E+04 -0.60524E-03 -0.27129E-03 2505 0.305E-02 0.344E-01
RMM: 9 -0.157932005410E+04 -0.23331E-03 -0.19569E-03 2540 0.250E-02 0.325E-01
RMM: 10 -0.157932054877E+04 -0.49467E-03 -0.13815E-03 2556 0.199E-02 0.279E-01
RMM: 11 -0.157931813911E+04 0.24097E-02 -0.78360E-04 2506 0.169E-02 0.140E-01
RMM: 12 -0.157931774403E+04 0.39509E-03 -0.31175E-04 2418 0.116E-02 0.736E-02
RMM: 13 -0.157931763562E+04 0.10841E-03 -0.10072E-04 2312 0.659E-03 0.438E-02
RMM: 14 -0.157931760418E+04 0.31438E-04 -0.39641E-05 1717 0.368E-03 0.308E-02
RMM: 15 -0.157931759793E+04 0.62554E-05 -0.14390E-05 1374 0.239E-03
896 T= 1567. E= -.14730654E+04 F= -.15793176E+04 E0= -.15792966E+04 EK= 0.58138E+02 SP= 0.48E+02 SK= 0.51E-04
Information: wavefunction orthogonal band 1203 0.8972
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157887623298E+04 0.44137E+00 -0.14396E+00 2420 0.854E-01 0.597E-01
RMM: 2 -0.157980605739E+04 -0.92982E+00 -0.43385E-01 2850 0.339E-01 0.555E+00
RMM: 3 -0.157892916652E+04 0.87689E+00 -0.90755E-02 2512 0.172E-01 0.105E+00
RMM: 4 -0.157911261904E+04 -0.18345E+00 -0.60059E-02 2631 0.124E-01 0.329E+00
RMM: 5 -0.157927193516E+04 -0.15932E+00 -0.44492E-02 2575 0.103E-01 0.318E+00
RMM: 6 -0.157894585942E+04 0.32608E+00 -0.22225E-02 2522 0.844E-02 0.798E-01
RMM: 7 -0.157892285981E+04 0.23000E-01 -0.86167E-03 2543 0.529E-02 0.551E-01
RMM: 8 -0.157892042491E+04 0.24349E-02 -0.57007E-03 2578 0.390E-02 0.429E-01
RMM: 9 -0.157891570600E+04 0.47189E-02 -0.22127E-03 2442 0.298E-02 0.248E-01
RMM: 10 -0.157891538589E+04 0.32011E-03 -0.12636E-03 2445 0.235E-02 0.187E-01
RMM: 11 -0.157891545210E+04 -0.66205E-04 -0.77131E-04 2461 0.176E-02 0.135E-01
RMM: 12 -0.157891490370E+04 0.54839E-03 -0.33904E-04 2456 0.116E-02 0.894E-02
RMM: 13 -0.157891467945E+04 0.22425E-03 -0.11077E-04 2339 0.662E-03 0.370E-02
RMM: 14 -0.157891465317E+04 0.26275E-04 -0.42448E-05 1753 0.371E-03 0.297E-02
RMM: 15 -0.157891464394E+04 0.92300E-05 -0.17265E-05 1405 0.254E-03
897 T= 1556. E= -.14730414E+04 F= -.15789146E+04 E0= -.15788912E+04 EK= 0.57739E+02 SP= 0.48E+02 SK= 0.73E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157872211458E+04 0.19254E+00 -0.13483E+00 2420 0.811E-01 0.570E-01
RMM: 2 -0.157894373227E+04 -0.22162E+00 -0.40392E-01 2932 0.316E-01 0.280E+00
RMM: 3 -0.157879917947E+04 0.14455E+00 -0.58398E-02 2577 0.138E-01 0.143E+00
RMM: 4 -0.157911051472E+04 -0.31134E+00 -0.39499E-02 2558 0.107E-01 0.396E+00
RMM: 5 -0.157878243967E+04 0.32808E+00 -0.19369E-02 2489 0.806E-02 0.937E-01
RMM: 6 -0.157877923473E+04 0.32049E-02 -0.81009E-03 2501 0.563E-02 0.607E-01
RMM: 7 -0.157876776765E+04 0.11467E-01 -0.44950E-03 2594 0.337E-02 0.426E-01
RMM: 8 -0.157876467432E+04 0.30933E-02 -0.23397E-03 2464 0.299E-02 0.306E-01
RMM: 9 -0.157876836200E+04 -0.36877E-02 -0.22461E-03 2611 0.252E-02 0.414E-01
RMM: 10 -0.157876309315E+04 0.52689E-02 -0.13761E-03 2560 0.211E-02 0.195E-01
RMM: 11 -0.157876274083E+04 0.35232E-03 -0.65092E-04 2466 0.163E-02 0.140E-01
RMM: 12 -0.157876244225E+04 0.29857E-03 -0.25708E-04 2353 0.108E-02 0.789E-02
RMM: 13 -0.157876233959E+04 0.10266E-03 -0.79191E-05 2281 0.605E-03 0.362E-02
RMM: 14 -0.157876232948E+04 0.10112E-04 -0.29799E-05 1625 0.326E-03 0.250E-02
RMM: 15 -0.157876232454E+04 0.49375E-05 -0.10443E-05 1371 0.203E-03
898 T= 1550. E= -.14730396E+04 F= -.15787623E+04 E0= -.15787399E+04 EK= 0.57516E+02 SP= 0.48E+02 SK= 0.32E-02
Information: wavefunction orthogonal band 1209 0.8969
Information: wavefunction orthogonal band 1210 0.8811
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157885632934E+04 -0.94000E-01 -0.12524E+00 2420 0.771E-01 0.559E-01
RMM: 2 -0.157889579262E+04 -0.39463E-01 -0.38609E-01 2959 0.300E-01 0.413E-01
RMM: 3 -0.157906687141E+04 -0.17108E+00 -0.66369E-02 2636 0.139E-01 0.261E+00
RMM: 4 -0.157909228262E+04 -0.25411E-01 -0.30562E-02 2501 0.970E-02 0.290E+00
RMM: 5 -0.157890970465E+04 0.18258E+00 -0.15302E-02 2482 0.737E-02 0.657E-01
RMM: 6 -0.157895880839E+04 -0.49104E-01 -0.99610E-03 2568 0.522E-02 0.154E+00
RMM: 7 -0.157890561285E+04 0.53196E-01 -0.41470E-03 2551 0.334E-02 0.561E-01
RMM: 8 -0.157890127993E+04 0.43329E-02 -0.39091E-03 2633 0.318E-02 0.476E-01
RMM: 9 -0.157889658668E+04 0.46933E-02 -0.14379E-03 2458 0.242E-02 0.191E-01
RMM: 10 -0.157889640833E+04 0.17835E-03 -0.80707E-04 2450 0.193E-02 0.164E-01
RMM: 11 -0.157889682383E+04 -0.41550E-03 -0.68670E-04 2539 0.156E-02 0.181E-01
RMM: 12 -0.157889606611E+04 0.75773E-03 -0.30488E-04 2452 0.118E-02 0.673E-02
RMM: 13 -0.157889601457E+04 0.51536E-04 -0.88087E-05 2296 0.632E-03 0.374E-02
RMM: 14 -0.157889600155E+04 0.13023E-04 -0.32430E-05 1644 0.327E-03 0.221E-02
RMM: 15 -0.157889599766E+04 0.38838E-05 -0.11532E-05 1374 0.204E-03
899 T= 1550. E= -.14730600E+04 F= -.15788960E+04 E0= -.15788769E+04 EK= 0.57509E+02 SP= 0.48E+02 SK= 0.71E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157899851408E+04 -0.10251E+00 -0.13265E+00 2420 0.805E-01 0.581E-01
RMM: 2 -0.157938286073E+04 -0.38435E+00 -0.38880E-01 2906 0.312E-01 0.347E+00
RMM: 3 -0.157906189589E+04 0.32096E+00 -0.69886E-02 2551 0.149E-01 0.119E+00
RMM: 4 -0.157922136702E+04 -0.15947E+00 -0.48319E-02 2681 0.107E-01 0.184E+00
RMM: 5 -0.157921914886E+04 0.22182E-02 -0.21643E-02 2511 0.766E-02 0.309E+00
RMM: 6 -0.157904347730E+04 0.17567E+00 -0.13492E-02 2534 0.665E-02 0.579E-01
RMM: 7 -0.157904942092E+04 -0.59436E-02 -0.72218E-03 2608 0.450E-02 0.550E-01
RMM: 8 -0.157904203934E+04 0.73816E-02 -0.36219E-03 2508 0.323E-02 0.480E-01
RMM: 9 -0.157903820781E+04 0.38315E-02 -0.17281E-03 2459 0.269E-02 0.222E-01
RMM: 10 -0.157903807765E+04 0.13016E-03 -0.10329E-03 2444 0.216E-02 0.177E-01
RMM: 11 -0.157903800349E+04 0.74158E-04 -0.51088E-04 2438 0.152E-02 0.131E-01
RMM: 12 -0.157903781175E+04 0.19174E-03 -0.23960E-04 2418 0.995E-03 0.699E-02
RMM: 13 -0.157903769914E+04 0.11261E-03 -0.88659E-05 2300 0.596E-03 0.442E-02
RMM: 14 -0.157903767873E+04 0.20411E-04 -0.34242E-05 1666 0.356E-03 0.226E-02
RMM: 15 -0.157903767225E+04 0.64766E-05 -0.14669E-05 1384 0.238E-03
900 T= 1549. E= -.14730669E+04 F= -.15790377E+04 E0= -.15790224E+04 EK= 0.57475E+02 SP= 0.48E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 1207 0.8647
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157900098829E+04 0.36690E-01 -0.14012E+00 2420 0.838E-01 0.612E-01
RMM: 2 -0.157938005005E+04 -0.37906E+00 -0.38891E-01 2897 0.318E-01 0.361E+00
RMM: 3 -0.157906317411E+04 0.31688E+00 -0.69080E-02 2563 0.149E-01 0.116E+00
RMM: 4 -0.157975467493E+04 -0.69150E+00 -0.61927E-02 2561 0.128E-01 0.615E+00
RMM: 5 -0.157907305314E+04 0.68162E+00 -0.32799E-02 2515 0.105E-01 0.886E-01
RMM: 6 -0.157905046733E+04 0.22586E-01 -0.98127E-03 2514 0.640E-02 0.538E-01
RMM: 7 -0.157904987809E+04 0.58924E-03 -0.70328E-03 2604 0.428E-02 0.603E-01
RMM: 8 -0.157905032717E+04 -0.44909E-03 -0.46649E-03 2568 0.354E-02 0.543E-01
RMM: 9 -0.157904072443E+04 0.96027E-02 -0.24023E-03 2510 0.292E-02 0.277E-01
RMM: 10 -0.157904039266E+04 0.33177E-03 -0.14016E-03 2486 0.235E-02 0.213E-01
RMM: 11 -0.157903999748E+04 0.39518E-03 -0.70516E-04 2441 0.177E-02 0.152E-01
RMM: 12 -0.157903977627E+04 0.22121E-03 -0.26614E-04 2401 0.112E-02 0.969E-02
RMM: 13 -0.157903967622E+04 0.10006E-03 -0.11128E-04 2368 0.659E-03 0.474E-02
RMM: 14 -0.157903966473E+04 0.11483E-04 -0.49619E-05 1845 0.397E-03 0.296E-02
RMM: 15 -0.157903965287E+04 0.11866E-04 -0.19585E-05 1490 0.257E-03 0.173E-02
RMM: 16 -0.157903964588E+04 0.69841E-05 -0.88706E-06 1370 0.182E-03
901 T= 1544. E= -.14730644E+04 F= -.15790396E+04 E0= -.15790278E+04 EK= 0.57266E+02 SP= 0.49E+02 SK= 0.19E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157894440836E+04 0.95245E-01 -0.13837E+00 2420 0.825E-01 0.629E-01
RMM: 2 -0.157903487779E+04 -0.90469E-01 -0.38961E-01 2924 0.312E-01 0.112E+00
RMM: 3 -0.157921206822E+04 -0.17719E+00 -0.64345E-02 2624 0.138E-01 0.331E+00
RMM: 4 -0.157916844286E+04 0.43625E-01 -0.51629E-02 2537 0.120E-01 0.210E+00
RMM: 5 -0.157899860232E+04 0.16984E+00 -0.17413E-02 2443 0.832E-02 0.826E-01
RMM: 6 -0.157901305467E+04 -0.14452E-01 -0.72842E-03 2634 0.425E-02 0.108E+00
RMM: 7 -0.157898593260E+04 0.27122E-01 -0.49337E-03 2524 0.376E-02 0.349E-01
RMM: 8 -0.157898643051E+04 -0.49791E-03 -0.20980E-03 2476 0.283E-02 0.328E-01
RMM: 9 -0.157898951645E+04 -0.30859E-02 -0.22946E-03 2623 0.250E-02 0.464E-01
RMM: 10 -0.157898523011E+04 0.42863E-02 -0.20596E-03 2638 0.250E-02 0.252E-01
RMM: 11 -0.157898397327E+04 0.12568E-02 -0.78044E-04 2457 0.189E-02 0.122E-01
RMM: 12 -0.157898381248E+04 0.16079E-03 -0.30676E-04 2413 0.118E-02 0.854E-02
RMM: 13 -0.157898372747E+04 0.85011E-04 -0.10313E-04 2321 0.682E-03 0.502E-02
RMM: 14 -0.157898369919E+04 0.28276E-04 -0.36890E-05 1725 0.391E-03 0.254E-02
RMM: 15 -0.157898369662E+04 0.25708E-05 -0.16887E-05 1426 0.251E-03
902 T= 1535. E= -.14730590E+04 F= -.15789837E+04 E0= -.15789750E+04 EK= 0.56961E+02 SP= 0.49E+02 SK= 0.25E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157883667593E+04 0.14702E+00 -0.13015E+00 2420 0.799E-01 0.637E-01
RMM: 2 -0.157894033270E+04 -0.10366E+00 -0.38322E-01 2931 0.305E-01 0.105E+00
RMM: 3 -0.157915458126E+04 -0.21425E+00 -0.66813E-02 2589 0.139E-01 0.352E+00
RMM: 4 -0.157906478519E+04 0.89796E-01 -0.52694E-02 2523 0.121E-01 0.230E+00
RMM: 5 -0.157932295364E+04 -0.25817E+00 -0.45852E-02 2587 0.110E-01 0.425E+00
RMM: 6 -0.157889507966E+04 0.42787E+00 -0.22201E-02 2517 0.843E-02 0.790E-01
RMM: 7 -0.157888230085E+04 0.12779E-01 -0.89770E-03 2522 0.568E-02 0.507E-01
RMM: 8 -0.157888070061E+04 0.16002E-02 -0.50537E-03 2596 0.348E-02 0.481E-01
RMM: 9 -0.157887683340E+04 0.38672E-02 -0.19719E-03 2449 0.273E-02 0.249E-01
RMM: 10 -0.157887601598E+04 0.81742E-03 -0.10946E-03 2473 0.206E-02 0.194E-01
RMM: 11 -0.157887643097E+04 -0.41499E-03 -0.79100E-04 2516 0.172E-02 0.163E-01
RMM: 12 -0.157887565476E+04 0.77622E-03 -0.41971E-04 2489 0.129E-02 0.898E-02
RMM: 13 -0.157887553246E+04 0.12230E-03 -0.15785E-04 2359 0.820E-03 0.548E-02
RMM: 14 -0.157887547893E+04 0.53527E-04 -0.68364E-05 2121 0.491E-03 0.372E-02
RMM: 15 -0.157887544299E+04 0.35946E-04 -0.28912E-05 1626 0.336E-03 0.171E-02
RMM: 16 -0.157887544267E+04 0.31828E-06 -0.13950E-05 1386 0.230E-03
903 T= 1525. E= -.14730692E+04 F= -.15788754E+04 E0= -.15788688E+04 EK= 0.56557E+02 SP= 0.49E+02 SK= 0.31E-01
Information: wavefunction orthogonal band 1209 0.8987
Information: wavefunction orthogonal band 1210 0.8952
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157847226907E+04 0.40317E+00 -0.12898E+00 2420 0.815E-01 0.653E-01
RMM: 2 -0.157864146337E+04 -0.16919E+00 -0.36003E-01 2915 0.304E-01 0.212E+00
RMM: 3 -0.157858982403E+04 0.51639E-01 -0.58637E-02 2580 0.136E-01 0.193E+00
RMM: 4 -0.157882664116E+04 -0.23682E+00 -0.48272E-02 2538 0.115E-01 0.350E+00
RMM: 5 -0.157865984013E+04 0.16680E+00 -0.29072E-02 2542 0.907E-02 0.237E+00
RMM: 6 -0.157851153335E+04 0.14831E+00 -0.13612E-02 2499 0.705E-02 0.476E-01
RMM: 7 -0.157851168531E+04 -0.15196E-03 -0.71123E-03 2622 0.425E-02 0.367E-01
RMM: 8 -0.157852788980E+04 -0.16204E-01 -0.45121E-03 2567 0.328E-02 0.560E-01
RMM: 9 -0.157850978431E+04 0.18105E-01 -0.23719E-03 2532 0.261E-02 0.270E-01
RMM: 10 -0.157850869989E+04 0.10844E-02 -0.12245E-03 2491 0.215E-02 0.174E-01
RMM: 11 -0.157850835333E+04 0.34656E-03 -0.58928E-04 2429 0.159E-02 0.969E-02
RMM: 12 -0.157850827589E+04 0.77438E-04 -0.25452E-04 2422 0.109E-02 0.738E-02
RMM: 13 -0.157850821282E+04 0.63069E-04 -0.10402E-04 2353 0.640E-03 0.462E-02
RMM: 14 -0.157850817476E+04 0.38065E-04 -0.42933E-05 1753 0.389E-03 0.294E-02
RMM: 15 -0.157850816311E+04 0.11650E-04 -0.18033E-05 1451 0.259E-03 0.192E-02
RMM: 16 -0.157850816015E+04 0.29639E-05 -0.88213E-06 1370 0.186E-03
904 T= 1506. E= -.14730675E+04 F= -.15785082E+04 E0= -.15784993E+04 EK= 0.55886E+02 SP= 0.50E+02 SK= 0.34E-01
Information: wavefunction orthogonal band 1206 0.8940
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157781066746E+04 0.69750E+00 -0.13055E+00 2420 0.827E-01 0.636E-01
RMM: 2 -0.157800523166E+04 -0.19456E+00 -0.33987E-01 2884 0.307E-01 0.251E+00
RMM: 3 -0.157789347545E+04 0.11176E+00 -0.58235E-02 2581 0.136E-01 0.157E+00
RMM: 4 -0.157810874277E+04 -0.21527E+00 -0.38888E-02 2512 0.110E-01 0.374E+00
RMM: 5 -0.157791097791E+04 0.19776E+00 -0.21108E-02 2506 0.829E-02 0.133E+00
RMM: 6 -0.157786145902E+04 0.49519E-01 -0.93054E-03 2495 0.573E-02 0.564E-01
RMM: 7 -0.157784672944E+04 0.14730E-01 -0.40861E-03 2534 0.365E-02 0.407E-01
RMM: 8 -0.157785359748E+04 -0.68680E-02 -0.37006E-03 2572 0.319E-02 0.552E-01
RMM: 9 -0.157784776607E+04 0.58314E-02 -0.27888E-03 2600 0.282E-02 0.337E-01
RMM: 10 -0.157784484200E+04 0.29241E-02 -0.12336E-03 2484 0.223E-02 0.183E-01
RMM: 11 -0.157784462563E+04 0.21637E-03 -0.64644E-04 2452 0.168E-02 0.133E-01
RMM: 12 -0.157784447261E+04 0.15302E-03 -0.25150E-04 2411 0.109E-02 0.850E-02
RMM: 13 -0.157784439056E+04 0.82047E-04 -0.93271E-05 2313 0.634E-03 0.436E-02
RMM: 14 -0.157784437166E+04 0.18901E-04 -0.39841E-05 1726 0.369E-03 0.304E-02
RMM: 15 -0.157784436062E+04 0.11039E-04 -0.15164E-05 1393 0.245E-03 0.179E-02
RMM: 16 -0.157784435975E+04 0.87827E-06 -0.81995E-06 1370 0.178E-03
905 T= 1481. E= -.14730488E+04 F= -.15778444E+04 E0= -.15778277E+04 EK= 0.54933E+02 SP= 0.50E+02 SK= 0.33E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157713474533E+04 0.70962E+00 -0.13073E+00 2420 0.826E-01 0.606E-01
RMM: 2 -0.157729911409E+04 -0.16437E+00 -0.33915E-01 2879 0.309E-01 0.203E+00
RMM: 3 -0.157726242162E+04 0.36692E-01 -0.59353E-02 2597 0.136E-01 0.211E+00
RMM: 4 -0.157731130386E+04 -0.48882E-01 -0.48427E-02 2552 0.114E-01 0.291E+00
RMM: 5 -0.157751328384E+04 -0.20198E+00 -0.35249E-02 2574 0.990E-02 0.313E+00
RMM: 6 -0.157718109749E+04 0.33219E+00 -0.13728E-02 2471 0.690E-02 0.738E-01
RMM: 7 -0.157717359559E+04 0.75019E-02 -0.66231E-03 2526 0.477E-02 0.445E-01
RMM: 8 -0.157717370204E+04 -0.10645E-03 -0.38293E-03 2528 0.328E-02 0.523E-01
RMM: 9 -0.157716906486E+04 0.46372E-02 -0.18513E-03 2467 0.266E-02 0.223E-01
RMM: 10 -0.157716954732E+04 -0.48246E-03 -0.11022E-03 2479 0.211E-02 0.200E-01
RMM: 11 -0.157716911350E+04 0.43382E-03 -0.81069E-04 2522 0.170E-02 0.158E-01
RMM: 12 -0.157716851675E+04 0.59676E-03 -0.36678E-04 2459 0.121E-02 0.727E-02
RMM: 13 -0.157716843160E+04 0.85149E-04 -0.12809E-04 2352 0.728E-03 0.457E-02
RMM: 14 -0.157716839310E+04 0.38500E-04 -0.51255E-05 1849 0.423E-03 0.264E-02
RMM: 15 -0.157716838682E+04 0.62754E-05 -0.20279E-05 1504 0.275E-03
906 T= 1456. E= -.14730229E+04 F= -.15771684E+04 E0= -.15771418E+04 EK= 0.53999E+02 SP= 0.50E+02 SK= 0.27E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157685701982E+04 0.31137E+00 -0.13212E+00 2420 0.829E-01 0.619E-01
RMM: 2 -0.157710375646E+04 -0.24674E+00 -0.36898E-01 2901 0.311E-01 0.279E+00
RMM: 3 -0.157693618036E+04 0.16758E+00 -0.60129E-02 2563 0.140E-01 0.142E+00
RMM: 4 -0.157705373582E+04 -0.11756E+00 -0.48188E-02 2619 0.110E-01 0.287E+00
RMM: 5 -0.157700238463E+04 0.51351E-01 -0.22575E-02 2502 0.856E-02 0.185E+00
RMM: 6 -0.157690876207E+04 0.93623E-01 -0.86534E-03 2511 0.525E-02 0.671E-01
RMM: 7 -0.157689889572E+04 0.98663E-02 -0.63726E-03 2601 0.408E-02 0.424E-01
RMM: 8 -0.157690052756E+04 -0.16318E-02 -0.39983E-03 2558 0.330E-02 0.575E-01
RMM: 9 -0.157689439762E+04 0.61299E-02 -0.21099E-03 2501 0.278E-02 0.228E-01
RMM: 10 -0.157689388292E+04 0.51470E-03 -0.11093E-03 2481 0.213E-02 0.174E-01
RMM: 11 -0.157689408766E+04 -0.20473E-03 -0.65244E-04 2486 0.159E-02 0.135E-01
RMM: 12 -0.157689359907E+04 0.48859E-03 -0.27061E-04 2439 0.106E-02 0.856E-02
RMM: 13 -0.157689345841E+04 0.14066E-03 -0.90185E-05 2295 0.639E-03 0.357E-02
RMM: 14 -0.157689343056E+04 0.27845E-04 -0.37872E-05 1696 0.367E-03 0.249E-02
RMM: 15 -0.157689342711E+04 0.34536E-05 -0.14803E-05 1401 0.235E-03
907 T= 1442. E= -.14730134E+04 F= -.15768934E+04 E0= -.15768611E+04 EK= 0.53491E+02 SP= 0.50E+02 SK= 0.18E-01
Information: wavefunction orthogonal band 1205 0.8820
Information: wavefunction orthogonal band 1208 0.8670
Information: wavefunction orthogonal band 1209 0.8896
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157717128670E+04 -0.27786E+00 -0.12066E+00 2420 0.803E-01 0.581E-01
RMM: 2 -0.157723203290E+04 -0.60746E-01 -0.31769E-01 2912 0.291E-01 0.123E+00
RMM: 3 -0.157737192941E+04 -0.13990E+00 -0.52915E-02 2620 0.128E-01 0.277E+00
RMM: 4 -0.157723735472E+04 0.13457E+00 -0.24062E-02 2514 0.890E-02 0.980E-01
RMM: 5 -0.157727836742E+04 -0.41013E-01 -0.11433E-02 2619 0.582E-02 0.168E+00
RMM: 6 -0.157720925953E+04 0.69108E-01 -0.51708E-03 2488 0.402E-02 0.650E-01
RMM: 7 -0.157720587087E+04 0.33887E-02 -0.35965E-03 2533 0.355E-02 0.332E-01
RMM: 8 -0.157721370930E+04 -0.78384E-02 -0.31950E-03 2659 0.284E-02 0.470E-01
RMM: 9 -0.157720989298E+04 0.38163E-02 -0.30718E-03 2719 0.255E-02 0.339E-01
RMM: 10 -0.157720427534E+04 0.56176E-02 -0.14217E-03 2531 0.226E-02 0.172E-01
RMM: 11 -0.157720423673E+04 0.38616E-04 -0.76409E-04 2508 0.169E-02 0.122E-01
RMM: 12 -0.157720409152E+04 0.14521E-03 -0.33061E-04 2464 0.111E-02 0.101E-01
RMM: 13 -0.157720381083E+04 0.28069E-03 -0.90794E-05 2257 0.631E-03 0.364E-02
RMM: 14 -0.157720377630E+04 0.34529E-04 -0.25262E-05 1585 0.329E-03 0.205E-02
RMM: 15 -0.157720377404E+04 0.22623E-05 -0.95415E-06 1372 0.197E-03
908 T= 1445. E= -.14730302E+04 F= -.15772038E+04 E0= -.15771737E+04 EK= 0.53595E+02 SP= 0.51E+02 SK= 0.11E-01
Information: wavefunction orthogonal band 1210 0.8717
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157784177077E+04 -0.63799E+00 -0.11215E+00 2420 0.771E-01 0.592E-01
RMM: 2 -0.157787341382E+04 -0.31643E-01 -0.29785E-01 2923 0.280E-01 0.584E-01
RMM: 3 -0.157845156149E+04 -0.57815E+00 -0.73174E-02 2549 0.149E-01 0.520E+00
RMM: 4 -0.157796740132E+04 0.48416E+00 -0.37275E-02 2466 0.111E-01 0.136E+00
RMM: 5 -0.157788359632E+04 0.83805E-01 -0.12918E-02 2548 0.698E-02 0.491E-01
RMM: 6 -0.157794785527E+04 -0.64259E-01 -0.85801E-03 2604 0.434E-02 0.180E+00
RMM: 7 -0.157788246046E+04 0.65395E-01 -0.57878E-03 2543 0.411E-02 0.625E-01
RMM: 8 -0.157787682503E+04 0.56354E-02 -0.40933E-03 2605 0.346E-02 0.450E-01
RMM: 9 -0.157787312009E+04 0.37049E-02 -0.17302E-03 2500 0.242E-02 0.200E-01
RMM: 10 -0.157787273427E+04 0.38582E-03 -0.10147E-03 2495 0.202E-02 0.177E-01
RMM: 11 -0.157787280853E+04 -0.74251E-04 -0.60816E-04 2479 0.162E-02 0.123E-01
RMM: 12 -0.157787264803E+04 0.16050E-03 -0.31333E-04 2468 0.113E-02 0.104E-01
RMM: 13 -0.157787236738E+04 0.28065E-03 -0.10686E-04 2321 0.669E-03 0.411E-02
RMM: 14 -0.157787233288E+04 0.34497E-04 -0.42218E-05 1743 0.386E-03 0.261E-02
RMM: 15 -0.157787232582E+04 0.70657E-05 -0.13662E-05 1376 0.237E-03
909 T= 1458. E= -.14730646E+04 F= -.15778723E+04 E0= -.15778504E+04 EK= 0.54088E+02 SP= 0.51E+02 SK= 0.59E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157846932651E+04 -0.59699E+00 -0.11650E+00 2420 0.783E-01 0.583E-01
RMM: 2 -0.157852618480E+04 -0.56858E-01 -0.29338E-01 2913 0.287E-01 0.124E+00
RMM: 3 -0.157869300805E+04 -0.16682E+00 -0.53226E-02 2589 0.128E-01 0.301E+00
RMM: 4 -0.157852058728E+04 0.17242E+00 -0.19800E-02 2490 0.845E-02 0.678E-01
RMM: 5 -0.157853747866E+04 -0.16891E-01 -0.94022E-03 2622 0.525E-02 0.109E+00
RMM: 6 -0.157851972361E+04 0.17755E-01 -0.46884E-03 2513 0.362E-02 0.865E-01
RMM: 7 -0.157850115039E+04 0.18573E-01 -0.35614E-03 2566 0.329E-02 0.351E-01
RMM: 8 -0.157850078384E+04 0.36655E-03 -0.18124E-03 2488 0.263E-02 0.317E-01
RMM: 9 -0.157850446521E+04 -0.36814E-02 -0.18890E-03 2630 0.230E-02 0.397E-01
RMM: 10 -0.157849976830E+04 0.46969E-02 -0.12395E-03 2575 0.197E-02 0.187E-01
RMM: 11 -0.157849954214E+04 0.22616E-03 -0.66965E-04 2507 0.163E-02 0.143E-01
RMM: 12 -0.157849933535E+04 0.20679E-03 -0.26123E-04 2418 0.110E-02 0.732E-02
RMM: 13 -0.157849922958E+04 0.10577E-03 -0.75117E-05 2264 0.588E-03 0.294E-02
RMM: 14 -0.157849921995E+04 0.96266E-05 -0.24603E-05 1557 0.289E-03
910 T= 1472. E= -.14730809E+04 F= -.15784992E+04 E0= -.15784867E+04 EK= 0.54593E+02 SP= 0.51E+02 SK= 0.33E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157891576540E+04 -0.41654E+00 -0.12555E+00 2420 0.802E-01 0.600E-01
RMM: 2 -0.157899435069E+04 -0.78585E-01 -0.31843E-01 2894 0.298E-01 0.133E+00
RMM: 3 -0.157908952203E+04 -0.95171E-01 -0.55911E-02 2619 0.130E-01 0.248E+00
RMM: 4 -0.157907606665E+04 0.13455E-01 -0.35183E-02 2496 0.104E-01 0.184E+00
RMM: 5 -0.157908962762E+04 -0.13561E-01 -0.18672E-02 2498 0.766E-02 0.248E+00
RMM: 6 -0.157895812515E+04 0.13150E+00 -0.10250E-02 2493 0.577E-02 0.600E-01
RMM: 7 -0.157895604212E+04 0.20830E-02 -0.50132E-03 2514 0.417E-02 0.444E-01
RMM: 8 -0.157895642424E+04 -0.38213E-03 -0.45647E-03 2646 0.307E-02 0.428E-01
RMM: 9 -0.157894966876E+04 0.67555E-02 -0.23894E-03 2547 0.267E-02 0.259E-01
RMM: 10 -0.157894845866E+04 0.12101E-02 -0.10034E-03 2454 0.209E-02 0.153E-01
RMM: 11 -0.157894837004E+04 0.88624E-04 -0.58640E-04 2445 0.157E-02 0.119E-01
RMM: 12 -0.157894824312E+04 0.12692E-03 -0.25108E-04 2420 0.109E-02 0.755E-02
RMM: 13 -0.157894812925E+04 0.11386E-03 -0.89778E-05 2314 0.609E-03 0.302E-02
RMM: 14 -0.157894812944E+04 -0.19002E-06 -0.31004E-05 1645 0.334E-03
911 T= 1482. E= -.14730729E+04 F= -.15789481E+04 E0= -.15789431E+04 EK= 0.54970E+02 SP= 0.51E+02 SK= 0.20E-02
Information: wavefunction orthogonal band 1207 0.8790
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157933424750E+04 -0.38612E+00 -0.12680E+00 2420 0.801E-01 0.564E-01
RMM: 2 -0.157945389908E+04 -0.11965E+00 -0.35053E-01 2895 0.302E-01 0.165E+00
RMM: 3 -0.157944436429E+04 0.95348E-02 -0.55720E-02 2621 0.131E-01 0.184E+00
RMM: 4 -0.157949939373E+04 -0.55029E-01 -0.43486E-02 2589 0.104E-01 0.203E+00
RMM: 5 -0.157944204433E+04 0.57349E-01 -0.18950E-02 2475 0.807E-02 0.165E+00
RMM: 6 -0.157938950646E+04 0.52538E-01 -0.80072E-03 2518 0.484E-02 0.841E-01
RMM: 7 -0.157937159161E+04 0.17915E-01 -0.43910E-03 2494 0.388E-02 0.337E-01
RMM: 8 -0.157937962419E+04 -0.80326E-02 -0.47214E-03 2653 0.323E-02 0.542E-01
RMM: 9 -0.157937164075E+04 0.79834E-02 -0.26183E-03 2578 0.269E-02 0.284E-01
RMM: 10 -0.157937016872E+04 0.14720E-02 -0.11378E-03 2484 0.215E-02 0.163E-01
RMM: 11 -0.157936998489E+04 0.18383E-03 -0.58887E-04 2452 0.158E-02 0.129E-01
RMM: 12 -0.157936979842E+04 0.18647E-03 -0.26288E-04 2427 0.109E-02 0.684E-02
RMM: 13 -0.157936970751E+04 0.90909E-04 -0.85145E-05 2297 0.611E-03 0.317E-02
RMM: 14 -0.157936969063E+04 0.16884E-04 -0.41822E-05 1740 0.342E-03 0.227E-02
RMM: 15 -0.157936968066E+04 0.99654E-05 -0.12540E-05 1384 0.220E-03
912 T= 1491. E= -.14730724E+04 F= -.15793697E+04 E0= -.15793698E+04 EK= 0.55327E+02 SP= 0.51E+02 SK= 0.14E-02
Information: wavefunction orthogonal band 1209 0.8746
Information: wavefunction orthogonal band 1210 0.8946
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157986333535E+04 -0.49364E+00 -0.12195E+00 2420 0.789E-01 0.568E-01
RMM: 2 -0.157998355879E+04 -0.12022E+00 -0.34725E-01 2909 0.296E-01 0.164E+00
RMM: 3 -0.157996165340E+04 0.21905E-01 -0.52622E-02 2628 0.128E-01 0.166E+00
RMM: 4 -0.157999456978E+04 -0.32916E-01 -0.34990E-02 2551 0.982E-02 0.162E+00
RMM: 5 -0.157991168005E+04 0.82890E-01 -0.12778E-02 2446 0.692E-02 0.902E-01
RMM: 6 -0.157993504903E+04 -0.23369E-01 -0.70683E-03 2604 0.416E-02 0.119E+00
RMM: 7 -0.157990828279E+04 0.26766E-01 -0.48793E-03 2559 0.361E-02 0.471E-01
RMM: 8 -0.157990185188E+04 0.64309E-02 -0.28203E-03 2555 0.284E-02 0.401E-01
RMM: 9 -0.157989966427E+04 0.21876E-02 -0.16346E-03 2505 0.244E-02 0.241E-01
RMM: 10 -0.157989895098E+04 0.71330E-03 -0.10429E-03 2488 0.212E-02 0.157E-01
RMM: 11 -0.157989869975E+04 0.25123E-03 -0.47225E-04 2430 0.145E-02 0.872E-02
RMM: 12 -0.157989868080E+04 0.18945E-04 -0.21949E-04 2446 0.923E-03 0.836E-02
RMM: 13 -0.157989846743E+04 0.21337E-03 -0.73937E-05 2167 0.555E-03 0.287E-02
RMM: 14 -0.157989845757E+04 0.98693E-05 -0.28664E-05 1614 0.322E-03
913 T= 1504. E= -.14730869E+04 F= -.15798985E+04 E0= -.15799020E+04 EK= 0.55784E+02 SP= 0.51E+02 SK= 0.13E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158046017630E+04 -0.56171E+00 -0.12255E+00 2420 0.792E-01 0.576E-01
RMM: 2 -0.158049453693E+04 -0.34361E-01 -0.34005E-01 2927 0.294E-01 0.434E-01
RMM: 3 -0.158128888561E+04 -0.79435E+00 -0.78163E-02 2551 0.151E-01 0.563E+00
RMM: 4 -0.158050945468E+04 0.77943E+00 -0.35747E-02 2436 0.114E-01 0.772E-01
RMM: 5 -0.158051028132E+04 -0.82664E-03 -0.14126E-02 2554 0.709E-02 0.103E+00
RMM: 6 -0.158055814934E+04 -0.47868E-01 -0.87852E-03 2597 0.450E-02 0.133E+00
RMM: 7 -0.158050110374E+04 0.57046E-01 -0.52214E-03 2537 0.378E-02 0.433E-01
RMM: 8 -0.158050364688E+04 -0.25431E-02 -0.34614E-03 2565 0.318E-02 0.489E-01
RMM: 9 -0.158049697265E+04 0.66742E-02 -0.18635E-03 2520 0.233E-02 0.258E-01
RMM: 10 -0.158049570127E+04 0.12714E-02 -0.99912E-04 2492 0.200E-02 0.154E-01
RMM: 11 -0.158049563705E+04 0.64212E-04 -0.60264E-04 2486 0.158E-02 0.138E-01
RMM: 12 -0.158049542255E+04 0.21451E-03 -0.27554E-04 2423 0.114E-02 0.722E-02
RMM: 13 -0.158049535247E+04 0.70076E-04 -0.94625E-05 2309 0.657E-03 0.317E-02
RMM: 14 -0.158049534448E+04 0.79945E-05 -0.35095E-05 1679 0.352E-03
914 T= 1518. E= -.14730945E+04 F= -.15804953E+04 E0= -.15805011E+04 EK= 0.56312E+02 SP= 0.51E+02 SK= 0.17E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158102846607E+04 -0.53311E+00 -0.13436E+00 2420 0.822E-01 0.605E-01
RMM: 2 -0.158109452262E+04 -0.66057E-01 -0.36657E-01 2912 0.308E-01 0.986E-01
RMM: 3 -0.158129104007E+04 -0.19652E+00 -0.62630E-02 2621 0.136E-01 0.284E+00
RMM: 4 -0.158114249075E+04 0.14855E+00 -0.36192E-02 2472 0.109E-01 0.160E+00
RMM: 5 -0.158110301594E+04 0.39475E-01 -0.13610E-02 2456 0.730E-02 0.140E+00
RMM: 6 -0.158109556786E+04 0.74481E-02 -0.74766E-03 2544 0.453E-02 0.113E+00
RMM: 7 -0.158106986554E+04 0.25702E-01 -0.40590E-03 2490 0.390E-02 0.345E-01
RMM: 8 -0.158108340141E+04 -0.13536E-01 -0.41651E-03 2647 0.300E-02 0.522E-01
RMM: 9 -0.158106737948E+04 0.16022E-01 -0.25021E-03 2596 0.260E-02 0.212E-01
RMM: 10 -0.158106742586E+04 -0.46377E-04 -0.10919E-03 2482 0.210E-02 0.207E-01
RMM: 11 -0.158106697993E+04 0.44593E-03 -0.69845E-04 2517 0.164E-02 0.135E-01
RMM: 12 -0.158106673768E+04 0.24225E-03 -0.27337E-04 2439 0.108E-02 0.639E-02
RMM: 13 -0.158106663849E+04 0.99187E-04 -0.94290E-05 2300 0.636E-03 0.339E-02
RMM: 14 -0.158106661877E+04 0.19729E-04 -0.37154E-05 1687 0.342E-03 0.243E-02
RMM: 15 -0.158106661114E+04 0.76229E-05 -0.13111E-05 1374 0.221E-03
915 T= 1531. E= -.14730918E+04 F= -.15810666E+04 E0= -.15810728E+04 EK= 0.56808E+02 SP= 0.51E+02 SK= 0.30E-02
Information: wavefunction orthogonal band 1210 0.8973
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158155821865E+04 -0.49160E+00 -0.14346E+00 2420 0.837E-01 0.578E-01
RMM: 2 -0.158160749517E+04 -0.49277E-01 -0.40997E-01 2938 0.318E-01 0.564E-01
RMM: 3 -0.158192746231E+04 -0.31997E+00 -0.80910E-02 2666 0.147E-01 0.258E+00
RMM: 4 -0.158172452340E+04 0.20294E+00 -0.33644E-02 2494 0.102E-01 0.268E+00
RMM: 5 -0.158162025457E+04 0.10427E+00 -0.17881E-02 2478 0.810E-02 0.105E+00
RMM: 6 -0.158164725048E+04 -0.26996E-01 -0.10504E-02 2607 0.505E-02 0.132E+00
RMM: 7 -0.158160644905E+04 0.40801E-01 -0.56652E-03 2518 0.416E-02 0.414E-01
RMM: 8 -0.158160760745E+04 -0.11584E-02 -0.36859E-03 2556 0.323E-02 0.476E-01
RMM: 9 -0.158160130477E+04 0.63027E-02 -0.17099E-03 2483 0.245E-02 0.211E-01
RMM: 10 -0.158160087218E+04 0.43259E-03 -0.11267E-03 2506 0.210E-02 0.175E-01
RMM: 11 -0.158160103504E+04 -0.16286E-03 -0.63228E-04 2474 0.166E-02 0.140E-01
RMM: 12 -0.158160055698E+04 0.47806E-03 -0.32755E-04 2467 0.115E-02 0.845E-02
RMM: 13 -0.158160041115E+04 0.14583E-03 -0.10784E-04 2325 0.697E-03 0.340E-02
RMM: 14 -0.158160040558E+04 0.55782E-05 -0.42671E-05 1733 0.367E-03
916 T= 1543. E= -.14730941E+04 F= -.15816004E+04 E0= -.15816052E+04 EK= 0.57231E+02 SP= 0.51E+02 SK= 0.57E-02
Information: wavefunction orthogonal band 1200 0.8955
Information: wavefunction orthogonal band 1204 0.8987
Information: wavefunction orthogonal band 1207 0.8970
Information: wavefunction orthogonal band 1208 0.8995
Information: wavefunction orthogonal band 1209 0.8952
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158207060740E+04 -0.47020E+00 -0.13018E+00 2420 0.809E-01 0.596E-01
RMM: 2 -0.158213612018E+04 -0.65513E-01 -0.34625E-01 2903 0.304E-01 0.101E+00
RMM: 3 -0.158230882758E+04 -0.17271E+00 -0.60852E-02 2628 0.134E-01 0.281E+00
RMM: 4 -0.158220217757E+04 0.10665E+00 -0.36923E-02 2474 0.110E-01 0.195E+00
RMM: 5 -0.158219620816E+04 0.59694E-02 -0.18347E-02 2484 0.805E-02 0.200E+00
RMM: 6 -0.158212866844E+04 0.67540E-01 -0.93864E-03 2516 0.523E-02 0.760E-01
RMM: 7 -0.158211086828E+04 0.17800E-01 -0.43654E-03 2480 0.405E-02 0.368E-01
RMM: 8 -0.158211588573E+04 -0.50174E-02 -0.37406E-03 2564 0.316E-02 0.552E-01
RMM: 9 -0.158210762518E+04 0.82606E-02 -0.23749E-03 2557 0.266E-02 0.226E-01
RMM: 10 -0.158210724519E+04 0.37999E-03 -0.12158E-03 2497 0.216E-02 0.182E-01
RMM: 11 -0.158210676930E+04 0.47589E-03 -0.72486E-04 2484 0.167E-02 0.128E-01
RMM: 12 -0.158210637478E+04 0.39451E-03 -0.27430E-04 2421 0.110E-02 0.667E-02
RMM: 13 -0.158210629502E+04 0.79761E-04 -0.10503E-04 2346 0.645E-03 0.401E-02
RMM: 14 -0.158210627807E+04 0.16951E-04 -0.37660E-05 1691 0.373E-03 0.257E-02
RMM: 15 -0.158210627083E+04 0.72412E-05 -0.14810E-05 1388 0.239E-03
917 T= 1552. E= -.14731051E+04 F= -.15821063E+04 E0= -.15821078E+04 EK= 0.57576E+02 SP= 0.51E+02 SK= 0.10E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158251483033E+04 -0.40855E+00 -0.13098E+00 2420 0.805E-01 0.572E-01
RMM: 2 -0.158257270733E+04 -0.57877E-01 -0.35808E-01 2904 0.307E-01 0.101E+00
RMM: 3 -0.158274841101E+04 -0.17570E+00 -0.59338E-02 2597 0.136E-01 0.272E+00
RMM: 4 -0.158264470620E+04 0.10370E+00 -0.37440E-02 2598 0.997E-02 0.168E+00
RMM: 5 -0.158255830204E+04 0.86404E-01 -0.13356E-02 2458 0.687E-02 0.541E-01
RMM: 6 -0.158262426210E+04 -0.65960E-01 -0.83205E-03 2533 0.461E-02 0.174E+00
RMM: 7 -0.158255357753E+04 0.70685E-01 -0.48748E-03 2536 0.373E-02 0.388E-01
RMM: 8 -0.158256306430E+04 -0.94868E-02 -0.39269E-03 2614 0.329E-02 0.588E-01
RMM: 9 -0.158255227347E+04 0.10791E-01 -0.21623E-03 2533 0.262E-02 0.270E-01
RMM: 10 -0.158255176962E+04 0.50385E-03 -0.11280E-03 2481 0.215E-02 0.194E-01
RMM: 11 -0.158255153412E+04 0.23550E-03 -0.62763E-04 2457 0.168E-02 0.126E-01
RMM: 12 -0.158255140116E+04 0.13296E-03 -0.26434E-04 2416 0.112E-02 0.656E-02
RMM: 13 -0.158255134499E+04 0.56173E-04 -0.98724E-05 2328 0.639E-03 0.408E-02
RMM: 14 -0.158255132857E+04 0.16415E-04 -0.35358E-05 1701 0.355E-03 0.242E-02
RMM: 15 -0.158255131814E+04 0.10432E-04 -0.14737E-05 1384 0.233E-03 0.175E-02
RMM: 16 -0.158255131650E+04 0.16365E-05 -0.66545E-06 1372 0.158E-03
918 T= 1558. E= -.14731160E+04 F= -.15825513E+04 E0= -.15825487E+04 EK= 0.57811E+02 SP= 0.52E+02 SK= 0.17E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158282921954E+04 -0.27790E+00 -0.13323E+00 2421 0.821E-01 0.582E-01
RMM: 2 -0.158292364778E+04 -0.94428E-01 -0.36092E-01 2904 0.310E-01 0.150E+00
RMM: 3 -0.158296414245E+04 -0.40495E-01 -0.56878E-02 2615 0.133E-01 0.199E+00
RMM: 4 -0.158288991385E+04 0.74229E-01 -0.21657E-02 2501 0.872E-02 0.106E+00
RMM: 5 -0.158287462054E+04 0.15293E-01 -0.88683E-03 2487 0.567E-02 0.739E-01
RMM: 6 -0.158290786287E+04 -0.33242E-01 -0.60289E-03 2609 0.378E-02 0.129E+00
RMM: 7 -0.158287178994E+04 0.36073E-01 -0.42226E-03 2585 0.326E-02 0.379E-01
RMM: 8 -0.158288079139E+04 -0.90015E-02 -0.42698E-03 2714 0.312E-02 0.526E-01
RMM: 9 -0.158286758775E+04 0.13204E-01 -0.29908E-03 2668 0.280E-02 0.269E-01
RMM: 10 -0.158286628696E+04 0.13008E-02 -0.14433E-03 2524 0.231E-02 0.185E-01
RMM: 11 -0.158286597490E+04 0.31206E-03 -0.73597E-04 2479 0.172E-02 0.121E-01
RMM: 12 -0.158286581337E+04 0.16152E-03 -0.26235E-04 2412 0.108E-02 0.819E-02
RMM: 13 -0.158286570166E+04 0.11171E-03 -0.83302E-05 2272 0.620E-03 0.399E-02
RMM: 14 -0.158286569113E+04 0.10530E-04 -0.33017E-05 1670 0.339E-03 0.270E-02
RMM: 15 -0.158286568504E+04 0.60947E-05 -0.13149E-05 1375 0.227E-03
919 T= 1560. E= -.14731170E+04 F= -.15828657E+04 E0= -.15828588E+04 EK= 0.57869E+02 SP= 0.52E+02 SK= 0.27E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158297262244E+04 -0.10693E+00 -0.13638E+00 2420 0.832E-01 0.605E-01
RMM: 2 -0.158301529302E+04 -0.42671E-01 -0.35964E-01 2911 0.312E-01 0.722E-01
RMM: 3 -0.158351144516E+04 -0.49615E+00 -0.79245E-02 2552 0.155E-01 0.454E+00
RMM: 4 -0.158306618724E+04 0.44526E+00 -0.38044E-02 2491 0.110E-01 0.103E+00
RMM: 5 -0.158310066563E+04 -0.34478E-01 -0.16620E-02 2522 0.743E-02 0.201E+00
RMM: 6 -0.158303337831E+04 0.67287E-01 -0.81980E-03 2534 0.484E-02 0.898E-01
RMM: 7 -0.158301128941E+04 0.22089E-01 -0.43255E-03 2493 0.395E-02 0.350E-01
RMM: 8 -0.158301226652E+04 -0.97712E-03 -0.24126E-03 2544 0.276E-02 0.270E-01
RMM: 9 -0.158302094022E+04 -0.86737E-02 -0.32642E-03 2735 0.250E-02 0.433E-01
RMM: 10 -0.158301047282E+04 0.10467E-01 -0.21026E-03 2683 0.231E-02 0.204E-01
RMM: 11 -0.158301008027E+04 0.39255E-03 -0.94413E-04 2517 0.191E-02 0.143E-01
RMM: 12 -0.158300997231E+04 0.10795E-03 -0.39138E-04 2445 0.133E-02 0.113E-01
RMM: 13 -0.158300978247E+04 0.18985E-03 -0.12723E-04 2318 0.762E-03 0.583E-02
RMM: 14 -0.158300974688E+04 0.35586E-04 -0.46200E-05 1914 0.437E-03 0.311E-02
RMM: 15 -0.158300973801E+04 0.88714E-05 -0.19455E-05 1467 0.272E-03
920 T= 1555. E= -.14731145E+04 F= -.15830097E+04 E0= -.15829992E+04 EK= 0.57703E+02 SP= 0.52E+02 SK= 0.39E-01
Information: wavefunction orthogonal band 1208 0.8885
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158298412050E+04 0.25626E-01 -0.13770E+00 2420 0.834E-01 0.588E-01
RMM: 2 -0.158304060073E+04 -0.56480E-01 -0.35978E-01 2909 0.313E-01 0.871E-01
RMM: 3 -0.158328723911E+04 -0.24664E+00 -0.63517E-02 2628 0.138E-01 0.327E+00
RMM: 4 -0.158312344986E+04 0.16379E+00 -0.38872E-02 2492 0.110E-01 0.174E+00
RMM: 5 -0.158302704353E+04 0.96406E-01 -0.13962E-02 2446 0.750E-02 0.498E-01
RMM: 6 -0.158304796785E+04 -0.20924E-01 -0.75607E-03 2559 0.452E-02 0.117E+00
RMM: 7 -0.158303869722E+04 0.92706E-02 -0.42545E-03 2551 0.323E-02 0.607E-01
RMM: 8 -0.158302788797E+04 0.10809E-01 -0.37781E-03 2642 0.304E-02 0.461E-01
RMM: 9 -0.158302200577E+04 0.58822E-02 -0.16657E-03 2492 0.248E-02 0.226E-01
RMM: 10 -0.158302155797E+04 0.44781E-03 -0.10538E-03 2496 0.209E-02 0.174E-01
RMM: 11 -0.158302143518E+04 0.12279E-03 -0.58365E-04 2452 0.162E-02 0.119E-01
RMM: 12 -0.158302128448E+04 0.15070E-03 -0.25674E-04 2420 0.107E-02 0.824E-02
RMM: 13 -0.158302114818E+04 0.13629E-03 -0.81063E-05 2293 0.607E-03 0.324E-02
RMM: 14 -0.158302114969E+04 -0.15106E-05 -0.36434E-05 1688 0.336E-03
921 T= 1546. E= -.14731026E+04 F= -.15830211E+04 E0= -.15830088E+04 EK= 0.57363E+02 SP= 0.53E+02 SK= 0.51E-01
Information: wavefunction orthogonal band 1210 0.8926
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158301525131E+04 0.58969E-02 -0.13572E+00 2420 0.829E-01 0.631E-01
RMM: 2 -0.158313757872E+04 -0.12233E+00 -0.36567E-01 2909 0.311E-01 0.171E+00
RMM: 3 -0.158312870309E+04 0.88756E-02 -0.56247E-02 2612 0.133E-01 0.195E+00
RMM: 4 -0.158321314753E+04 -0.84444E-01 -0.49978E-02 2589 0.112E-01 0.179E+00
RMM: 5 -0.158305624316E+04 0.15690E+00 -0.18599E-02 2452 0.811E-02 0.477E-01
RMM: 6 -0.158305410654E+04 0.21366E-02 -0.74608E-03 2641 0.446E-02 0.381E-01
RMM: 7 -0.158308471537E+04 -0.30609E-01 -0.58220E-03 2616 0.349E-02 0.865E-01
RMM: 8 -0.158306587567E+04 0.18840E-01 -0.35362E-03 2559 0.297E-02 0.901E-01
RMM: 9 -0.158305313316E+04 0.12743E-01 -0.32361E-03 2631 0.310E-02 0.281E-01
RMM: 10 -0.158305248004E+04 0.65312E-03 -0.14040E-03 2504 0.233E-02 0.182E-01
RMM: 11 -0.158305205823E+04 0.42182E-03 -0.57040E-04 2452 0.153E-02 0.120E-01
RMM: 12 -0.158305184040E+04 0.21782E-03 -0.21429E-04 2327 0.973E-03 0.658E-02
RMM: 13 -0.158305176300E+04 0.77405E-04 -0.65252E-05 2143 0.548E-03 0.362E-02
RMM: 14 -0.158305175916E+04 0.38372E-05 -0.27717E-05 1612 0.307E-03
922 T= 1537. E= -.14730906E+04 F= -.15830518E+04 E0= -.15830392E+04 EK= 0.57001E+02 SP= 0.53E+02 SK= 0.61E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158319201248E+04 -0.14025E+00 -0.13259E+00 2420 0.805E-01 0.572E-01
RMM: 2 -0.158323862695E+04 -0.46614E-01 -0.37611E-01 2931 0.306E-01 0.652E-01
RMM: 3 -0.158335466049E+04 -0.11603E+00 -0.71012E-02 2611 0.144E-01 0.184E+00
RMM: 4 -0.158354036305E+04 -0.18570E+00 -0.40144E-02 2494 0.107E-01 0.380E+00
RMM: 5 -0.158324977468E+04 0.29059E+00 -0.19921E-02 2490 0.848E-02 0.947E-01
RMM: 6 -0.158332014512E+04 -0.70370E-01 -0.11677E-02 2584 0.556E-02 0.180E+00
RMM: 7 -0.158323347111E+04 0.86674E-01 -0.68825E-03 2524 0.463E-02 0.407E-01
RMM: 8 -0.158324101246E+04 -0.75413E-02 -0.46616E-03 2567 0.358E-02 0.537E-01
RMM: 9 -0.158323120174E+04 0.98107E-02 -0.20716E-03 2486 0.272E-02 0.245E-01
RMM: 10 -0.158323071788E+04 0.48386E-03 -0.11146E-03 2493 0.207E-02 0.177E-01
RMM: 11 -0.158323056258E+04 0.15530E-03 -0.69966E-04 2486 0.168E-02 0.171E-01
RMM: 12 -0.158323021390E+04 0.34868E-03 -0.33397E-04 2436 0.125E-02 0.696E-02
RMM: 13 -0.158323018294E+04 0.30962E-04 -0.11136E-04 2328 0.685E-03 0.496E-02
RMM: 14 -0.158323014879E+04 0.34154E-04 -0.40568E-05 1731 0.375E-03 0.287E-02
RMM: 15 -0.158323013682E+04 0.11967E-04 -0.14874E-05 1396 0.235E-03 0.173E-02
RMM: 16 -0.158323013510E+04 0.17216E-05 -0.65254E-06 1346 0.156E-03
923 T= 1530. E= -.14730805E+04 F= -.15832301E+04 E0= -.15832165E+04 EK= 0.56753E+02 SP= 0.53E+02 SK= 0.71E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158355031013E+04 -0.32017E+00 -0.13542E+00 2423 0.793E-01 0.533E-01
RMM: 2 -0.158365400527E+04 -0.10370E+00 -0.40767E-01 2944 0.310E-01 0.150E+00
RMM: 3 -0.158364753786E+04 0.64674E-02 -0.54154E-02 2648 0.130E-01 0.158E+00
RMM: 4 -0.158384379472E+04 -0.19626E+00 -0.37084E-02 2550 0.981E-02 0.298E+00
RMM: 5 -0.158364256307E+04 0.20123E+00 -0.18192E-02 2504 0.756E-02 0.133E+00
RMM: 6 -0.158359663875E+04 0.45924E-01 -0.92399E-03 2501 0.570E-02 0.567E-01
RMM: 7 -0.158359295381E+04 0.36849E-02 -0.46091E-03 2569 0.370E-02 0.275E-01
RMM: 8 -0.158360215316E+04 -0.91993E-02 -0.31547E-03 2554 0.296E-02 0.442E-01
RMM: 9 -0.158359639004E+04 0.57631E-02 -0.28283E-03 2652 0.261E-02 0.299E-01
RMM: 10 -0.158359226121E+04 0.41288E-02 -0.11872E-03 2488 0.216E-02 0.178E-01
RMM: 11 -0.158359225684E+04 0.43703E-05 -0.67274E-04 2473 0.164E-02 0.156E-01
RMM: 12 -0.158359183911E+04 0.41773E-03 -0.25887E-04 2398 0.109E-02 0.717E-02
RMM: 13 -0.158359177592E+04 0.63197E-04 -0.80966E-05 2285 0.605E-03 0.372E-02
RMM: 14 -0.158359176000E+04 0.15916E-04 -0.29332E-05 1628 0.326E-03 0.207E-02
RMM: 15 -0.158359175697E+04 0.30353E-05 -0.11784E-05 1372 0.212E-03
924 T= 1527. E= -.14731008E+04 F= -.15835918E+04 E0= -.15835748E+04 EK= 0.56631E+02 SP= 0.54E+02 SK= 0.79E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158396030059E+04 -0.36854E+00 -0.14226E+00 2420 0.800E-01 0.562E-01
RMM: 2 -0.158402648574E+04 -0.66185E-01 -0.43872E-01 2949 0.317E-01 0.899E-01
RMM: 3 -0.158420449942E+04 -0.17801E+00 -0.63624E-02 2630 0.139E-01 0.283E+00
RMM: 4 -0.158409222067E+04 0.11228E+00 -0.33418E-02 2477 0.105E-01 0.211E+00
RMM: 5 -0.158411567618E+04 -0.23456E-01 -0.16511E-02 2509 0.735E-02 0.198E+00
RMM: 6 -0.158401285003E+04 0.10283E+00 -0.72580E-03 2482 0.503E-02 0.529E-01
RMM: 7 -0.158401097341E+04 0.18766E-02 -0.50416E-03 2552 0.396E-02 0.374E-01
RMM: 8 -0.158401757844E+04 -0.66050E-02 -0.41252E-03 2651 0.299E-02 0.467E-01
RMM: 9 -0.158400676484E+04 0.10814E-01 -0.20714E-03 2543 0.247E-02 0.211E-01
RMM: 10 -0.158400641672E+04 0.34812E-03 -0.10974E-03 2506 0.207E-02 0.195E-01
RMM: 11 -0.158400623554E+04 0.18118E-03 -0.64684E-04 2475 0.165E-02 0.172E-01
RMM: 12 -0.158400585082E+04 0.38473E-03 -0.27563E-04 2409 0.114E-02 0.781E-02
RMM: 13 -0.158400577027E+04 0.80550E-04 -0.94569E-05 2306 0.635E-03 0.354E-02
RMM: 14 -0.158400576225E+04 0.80183E-05 -0.35074E-05 1671 0.344E-03
925 T= 1524. E= -.14731170E+04 F= -.15840058E+04 E0= -.15839843E+04 EK= 0.56542E+02 SP= 0.54E+02 SK= 0.87E-01
Information: wavefunction orthogonal band 1204 0.8943
Information: wavefunction orthogonal band 1208 0.8945
Information: wavefunction orthogonal band 1209 0.8788
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158425731060E+04 -0.25154E+00 -0.13475E+00 2421 0.794E-01 0.571E-01
RMM: 2 -0.158432755180E+04 -0.70241E-01 -0.39809E-01 2924 0.311E-01 0.103E+00
RMM: 3 -0.158449814129E+04 -0.17059E+00 -0.61329E-02 2632 0.136E-01 0.295E+00
RMM: 4 -0.158439648339E+04 0.10166E+00 -0.37564E-02 2499 0.108E-01 0.158E+00
RMM: 5 -0.158432833361E+04 0.68150E-01 -0.15375E-02 2462 0.756E-02 0.121E+00
RMM: 6 -0.158435223886E+04 -0.23905E-01 -0.98709E-03 2585 0.494E-02 0.138E+00
RMM: 7 -0.158430001775E+04 0.52221E-01 -0.49307E-03 2494 0.416E-02 0.309E-01
RMM: 8 -0.158430811426E+04 -0.80965E-02 -0.32734E-03 2557 0.303E-02 0.524E-01
RMM: 9 -0.158429935960E+04 0.87547E-02 -0.20834E-03 2548 0.246E-02 0.234E-01
RMM: 10 -0.158429866063E+04 0.69896E-03 -0.10212E-03 2486 0.204E-02 0.180E-01
RMM: 11 -0.158429901392E+04 -0.35328E-03 -0.69642E-04 2501 0.167E-02 0.150E-01
RMM: 12 -0.158429842757E+04 0.58635E-03 -0.34401E-04 2463 0.120E-02 0.942E-02
RMM: 13 -0.158429830026E+04 0.12731E-03 -0.10784E-04 2311 0.695E-03 0.533E-02
RMM: 14 -0.158429827126E+04 0.28995E-04 -0.42618E-05 1761 0.400E-03 0.266E-02
RMM: 15 -0.158429826700E+04 0.42639E-05 -0.18334E-05 1457 0.252E-03
926 T= 1518. E= -.14731294E+04 F= -.15842983E+04 E0= -.15842729E+04 EK= 0.56315E+02 SP= 0.55E+02 SK= 0.94E-01
Information: wavefunction orthogonal band 1210 0.8607
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158430805145E+04 -0.97802E-02 -0.13822E+00 2420 0.812E-01 0.619E-01
RMM: 2 -0.158445359869E+04 -0.14555E+00 -0.39292E-01 2904 0.319E-01 0.201E+00
RMM: 3 -0.158442008360E+04 0.33515E-01 -0.61679E-02 2627 0.138E-01 0.182E+00
RMM: 4 -0.158454551691E+04 -0.12543E+00 -0.40362E-02 2507 0.111E-01 0.339E+00
RMM: 5 -0.158446202608E+04 0.83491E-01 -0.21992E-02 2513 0.832E-02 0.169E+00
RMM: 6 -0.158435781823E+04 0.10421E+00 -0.93039E-03 2474 0.585E-02 0.554E-01
RMM: 7 -0.158435333610E+04 0.44821E-02 -0.52591E-03 2547 0.415E-02 0.371E-01
RMM: 8 -0.158436288957E+04 -0.95535E-02 -0.47615E-03 2631 0.325E-02 0.632E-01
RMM: 9 -0.158434943263E+04 0.13457E-01 -0.29579E-03 2565 0.302E-02 0.238E-01
RMM: 10 -0.158434922832E+04 0.20431E-03 -0.13158E-03 2496 0.222E-02 0.215E-01
RMM: 11 -0.158434870218E+04 0.52613E-03 -0.71407E-04 2474 0.173E-02 0.137E-01
RMM: 12 -0.158434844463E+04 0.25755E-03 -0.26467E-04 2397 0.112E-02 0.654E-02
RMM: 13 -0.158434837436E+04 0.70268E-04 -0.10404E-04 2363 0.602E-03 0.418E-02
RMM: 14 -0.158434834992E+04 0.24441E-04 -0.31378E-05 1670 0.333E-03 0.216E-02
RMM: 15 -0.158434833858E+04 0.11342E-04 -0.12388E-05 1373 0.218E-03 0.155E-02
RMM: 16 -0.158434833715E+04 0.14303E-05 -0.63763E-06 1366 0.155E-03
927 T= 1505. E= -.14731230E+04 F= -.15843483E+04 E0= -.15843193E+04 EK= 0.55850E+02 SP= 0.55E+02 SK= 0.98E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158420666500E+04 0.14167E+00 -0.14411E+00 2420 0.834E-01 0.590E-01
RMM: 2 -0.158447581845E+04 -0.26915E+00 -0.41532E-01 2909 0.328E-01 0.292E+00
RMM: 3 -0.158427362803E+04 0.20219E+00 -0.61773E-02 2589 0.141E-01 0.122E+00
RMM: 4 -0.158439079433E+04 -0.11717E+00 -0.48708E-02 2591 0.113E-01 0.265E+00
RMM: 5 -0.158446590266E+04 -0.75108E-01 -0.28806E-02 2523 0.934E-02 0.260E+00
RMM: 6 -0.158425458215E+04 0.21132E+00 -0.10211E-02 2459 0.612E-02 0.485E-01
RMM: 7 -0.158426166936E+04 -0.70872E-02 -0.77957E-03 2635 0.442E-02 0.584E-01
RMM: 8 -0.158425339881E+04 0.82705E-02 -0.45207E-03 2547 0.344E-02 0.463E-01
RMM: 9 -0.158424897078E+04 0.44280E-02 -0.24043E-03 2531 0.284E-02 0.247E-01
RMM: 10 -0.158424813080E+04 0.83998E-03 -0.11559E-03 2472 0.216E-02 0.156E-01
RMM: 11 -0.158424794702E+04 0.18378E-03 -0.54564E-04 2432 0.155E-02 0.127E-01
RMM: 12 -0.158424782458E+04 0.12244E-03 -0.20731E-04 2355 0.981E-03 0.915E-02
RMM: 13 -0.158424771782E+04 0.10676E-03 -0.81385E-05 2288 0.594E-03 0.347E-02
RMM: 14 -0.158424770648E+04 0.11341E-04 -0.38022E-05 1695 0.352E-03 0.233E-02
RMM: 15 -0.158424770160E+04 0.48840E-05 -0.15166E-05 1380 0.243E-03
928 T= 1489. E= -.14730995E+04 F= -.15842477E+04 E0= -.15842143E+04 EK= 0.55251E+02 SP= 0.56E+02 SK= 0.97E-01
Information: wavefunction orthogonal band 1204 0.8940
Information: wavefunction orthogonal band 1207 0.8943
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158418936658E+04 0.58340E-01 -0.13638E+00 2420 0.828E-01 0.597E-01
RMM: 2 -0.158450252821E+04 -0.31316E+00 -0.37145E-01 2894 0.320E-01 0.325E+00
RMM: 3 -0.158424397807E+04 0.25855E+00 -0.59709E-02 2577 0.140E-01 0.112E+00
RMM: 4 -0.158434933408E+04 -0.10536E+00 -0.43222E-02 2619 0.107E-01 0.175E+00
RMM: 5 -0.158423869310E+04 0.11064E+00 -0.16417E-02 2450 0.747E-02 0.566E-01
RMM: 6 -0.158426376606E+04 -0.25073E-01 -0.75134E-03 2616 0.423E-02 0.137E+00
RMM: 7 -0.158423608211E+04 0.27684E-01 -0.55837E-03 2541 0.397E-02 0.601E-01
RMM: 8 -0.158422827575E+04 0.78064E-02 -0.37874E-03 2585 0.334E-02 0.413E-01
RMM: 9 -0.158422644513E+04 0.18306E-02 -0.20314E-03 2507 0.275E-02 0.206E-01
RMM: 10 -0.158422644609E+04 -0.96644E-06 -0.11245E-03 2488 0.205E-02 0.178E-01
RMM: 11 -0.158422542734E+04 0.10188E-02 -0.49357E-04 2435 0.147E-02 0.111E-01
RMM: 12 -0.158422533010E+04 0.97236E-04 -0.17890E-04 2348 0.907E-03 0.734E-02
RMM: 13 -0.158422527113E+04 0.58970E-04 -0.64184E-05 2092 0.519E-03 0.342E-02
RMM: 14 -0.158422525548E+04 0.15652E-04 -0.31622E-05 1652 0.315E-03 0.213E-02
RMM: 15 -0.158422525020E+04 0.52862E-05 -0.13861E-05 1380 0.227E-03
929 T= 1476. E= -.14730826E+04 F= -.15842253E+04 E0= -.15841869E+04 EK= 0.54739E+02 SP= 0.56E+02 SK= 0.92E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158437006836E+04 -0.14481E+00 -0.12741E+00 2420 0.798E-01 0.568E-01
RMM: 2 -0.158441882795E+04 -0.48760E-01 -0.34083E-01 2922 0.303E-01 0.833E-01
RMM: 3 -0.158469767951E+04 -0.27885E+00 -0.60576E-02 2603 0.135E-01 0.342E+00
RMM: 4 -0.158445687699E+04 0.24080E+00 -0.26770E-02 2458 0.990E-02 0.120E+00
RMM: 5 -0.158443738962E+04 0.19487E-01 -0.12283E-02 2544 0.639E-02 0.131E+00
RMM: 6 -0.158443045838E+04 0.69312E-02 -0.66004E-03 2630 0.405E-02 0.905E-01
RMM: 7 -0.158440969931E+04 0.20759E-01 -0.38497E-03 2507 0.365E-02 0.418E-01
RMM: 8 -0.158441205685E+04 -0.23575E-02 -0.26957E-03 2555 0.279E-02 0.498E-01
RMM: 9 -0.158440585263E+04 0.62042E-02 -0.16237E-03 2543 0.228E-02 0.204E-01
RMM: 10 -0.158440531128E+04 0.54135E-03 -0.90048E-04 2486 0.193E-02 0.165E-01
RMM: 11 -0.158440520717E+04 0.10411E-03 -0.57939E-04 2499 0.153E-02 0.140E-01
RMM: 12 -0.158440484612E+04 0.36105E-03 -0.24248E-04 2414 0.106E-02 0.693E-02
RMM: 13 -0.158440480701E+04 0.39110E-04 -0.82673E-05 2287 0.607E-03 0.411E-02
RMM: 14 -0.158440480232E+04 0.46882E-05 -0.30882E-05 1655 0.342E-03
930 T= 1467. E= -.14730932E+04 F= -.15844048E+04 E0= -.15843627E+04 EK= 0.54427E+02 SP= 0.57E+02 SK= 0.82E-01
Information: wavefunction orthogonal band 1210 0.8965
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158455179639E+04 -0.14699E+00 -0.11865E+00 2420 0.780E-01 0.646E-01
RMM: 2 -0.158490623544E+04 -0.35444E+00 -0.32834E-01 2883 0.297E-01 0.323E+00
RMM: 3 -0.158462611490E+04 0.28012E+00 -0.61430E-02 2538 0.141E-01 0.160E+00
RMM: 4 -0.158479137109E+04 -0.16526E+00 -0.64510E-02 2642 0.119E-01 0.209E+00
RMM: 5 -0.158504139065E+04 -0.25002E+00 -0.39088E-02 2545 0.100E-01 0.400E+00
RMM: 6 -0.158459717354E+04 0.44422E+00 -0.17322E-02 2491 0.776E-02 0.812E-01
RMM: 7 -0.158459420070E+04 0.29728E-02 -0.99889E-03 2541 0.567E-02 0.612E-01
RMM: 8 -0.158458784821E+04 0.63525E-02 -0.48252E-03 2574 0.355E-02 0.450E-01
RMM: 9 -0.158458411148E+04 0.37367E-02 -0.18884E-03 2441 0.269E-02 0.225E-01
RMM: 10 -0.158458379269E+04 0.31879E-03 -0.10669E-03 2455 0.214E-02 0.189E-01
RMM: 11 -0.158458386220E+04 -0.69515E-04 -0.68719E-04 2505 0.161E-02 0.161E-01
RMM: 12 -0.158458338923E+04 0.47297E-03 -0.29292E-04 2417 0.116E-02 0.721E-02
RMM: 13 -0.158458334379E+04 0.45446E-04 -0.12374E-04 2360 0.683E-03 0.462E-02
RMM: 14 -0.158458332248E+04 0.21312E-04 -0.50387E-05 1871 0.410E-03 0.303E-02
RMM: 15 -0.158458330189E+04 0.20584E-04 -0.20506E-05 1501 0.272E-03 0.207E-02
RMM: 16 -0.158458329455E+04 0.73389E-05 -0.84879E-06 1368 0.182E-03
931 T= 1459. E= -.14731359E+04 F= -.15845833E+04 E0= -.15845415E+04 EK= 0.54114E+02 SP= 0.57E+02 SK= 0.71E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158425677665E+04 0.32653E+00 -0.12857E+00 2420 0.806E-01 0.599E-01
RMM: 2 -0.158429578130E+04 -0.39005E-01 -0.33727E-01 2899 0.304E-01 0.668E-01
RMM: 3 -0.158475927767E+04 -0.46350E+00 -0.74829E-02 2541 0.152E-01 0.461E+00
RMM: 4 -0.158453125256E+04 0.22803E+00 -0.49247E-02 2562 0.116E-01 0.244E+00
RMM: 5 -0.158431455402E+04 0.21670E+00 -0.18288E-02 2472 0.840E-02 0.863E-01
RMM: 6 -0.158432711965E+04 -0.12566E-01 -0.84810E-03 2615 0.474E-02 0.130E+00
RMM: 7 -0.158429811031E+04 0.29009E-01 -0.62175E-03 2591 0.400E-02 0.426E-01
RMM: 8 -0.158430017729E+04 -0.20670E-02 -0.39064E-03 2586 0.316E-02 0.583E-01
RMM: 9 -0.158429281979E+04 0.73575E-02 -0.17249E-03 2484 0.250E-02 0.263E-01
RMM: 10 -0.158429246554E+04 0.35425E-03 -0.10013E-03 2494 0.202E-02 0.192E-01
RMM: 11 -0.158429262749E+04 -0.16195E-03 -0.90471E-04 2560 0.183E-02 0.189E-01
RMM: 12 -0.158429211218E+04 0.51530E-03 -0.46215E-04 2484 0.139E-02 0.104E-01
RMM: 13 -0.158429192811E+04 0.18407E-03 -0.16326E-04 2340 0.873E-03 0.520E-02
RMM: 14 -0.158429192925E+04 -0.11430E-05 -0.59101E-05 2068 0.466E-03
932 T= 1439. E= -.14731528E+04 F= -.15842919E+04 E0= -.15842555E+04 EK= 0.53398E+02 SP= 0.58E+02 SK= 0.57E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158330068192E+04 0.99125E+00 -0.13561E+00 2420 0.827E-01 0.622E-01
RMM: 2 -0.158334537531E+04 -0.44693E-01 -0.34270E-01 2888 0.314E-01 0.772E-01
RMM: 3 -0.158370581748E+04 -0.36044E+00 -0.78518E-02 2586 0.153E-01 0.427E+00
RMM: 4 -0.158359888221E+04 0.10694E+00 -0.48536E-02 2506 0.119E-01 0.296E+00
RMM: 5 -0.158335443205E+04 0.24445E+00 -0.21556E-02 2469 0.918E-02 0.856E-01
RMM: 6 -0.158343187270E+04 -0.77441E-01 -0.13258E-02 2639 0.547E-02 0.182E+00
RMM: 7 -0.158334580398E+04 0.86069E-01 -0.81420E-03 2539 0.481E-02 0.513E-01
RMM: 8 -0.158334217133E+04 0.36326E-02 -0.36678E-03 2498 0.348E-02 0.516E-01
RMM: 9 -0.158333783212E+04 0.43392E-02 -0.18202E-03 2492 0.261E-02 0.289E-01
RMM: 10 -0.158333700969E+04 0.82243E-03 -0.10239E-03 2467 0.213E-02 0.224E-01
RMM: 11 -0.158333715469E+04 -0.14500E-03 -0.84397E-04 2523 0.180E-02 0.211E-01
RMM: 12 -0.158333668295E+04 0.47175E-03 -0.47644E-04 2485 0.143E-02 0.109E-01
RMM: 13 -0.158333647105E+04 0.21190E-03 -0.16410E-04 2335 0.860E-03 0.577E-02
RMM: 14 -0.158333644265E+04 0.28402E-04 -0.68006E-05 2093 0.489E-03 0.340E-02
RMM: 15 -0.158333643686E+04 0.57814E-05 -0.30260E-05 1637 0.302E-03
933 T= 1405. E= -.14731213E+04 F= -.15833364E+04 E0= -.15833080E+04 EK= 0.52126E+02 SP= 0.58E+02 SK= 0.38E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158207634322E+04 0.12601E+01 -0.14891E+00 2420 0.865E-01 0.582E-01
RMM: 2 -0.158220733928E+04 -0.13100E+00 -0.38463E-01 2895 0.329E-01 0.184E+00
RMM: 3 -0.158218852593E+04 0.18813E-01 -0.62571E-02 2663 0.139E-01 0.191E+00
RMM: 4 -0.158224042750E+04 -0.51902E-01 -0.37333E-02 2585 0.103E-01 0.199E+00
RMM: 5 -0.158227408767E+04 -0.33660E-01 -0.18819E-02 2486 0.764E-02 0.233E+00
RMM: 6 -0.158212351047E+04 0.15058E+00 -0.88576E-03 2549 0.527E-02 0.560E-01
RMM: 7 -0.158212535682E+04 -0.18463E-02 -0.54159E-03 2573 0.401E-02 0.467E-01
RMM: 8 -0.158212195048E+04 0.34063E-02 -0.33757E-03 2529 0.307E-02 0.539E-01
RMM: 9 -0.158211667289E+04 0.52776E-02 -0.21677E-03 2520 0.288E-02 0.277E-01
RMM: 10 -0.158211618803E+04 0.48486E-03 -0.12303E-03 2486 0.232E-02 0.208E-01
RMM: 11 -0.158211631956E+04 -0.13153E-03 -0.81836E-04 2493 0.182E-02 0.172E-01
RMM: 12 -0.158211581658E+04 0.50298E-03 -0.36907E-04 2456 0.126E-02 0.886E-02
RMM: 13 -0.158211567194E+04 0.14464E-03 -0.11134E-04 2320 0.733E-03 0.350E-02
RMM: 14 -0.158211566261E+04 0.93328E-05 -0.37216E-05 1694 0.369E-03
934 T= 1367. E= -.14730673E+04 F= -.15821157E+04 E0= -.15820945E+04 EK= 0.50700E+02 SP= 0.58E+02 SK= 0.17E-01
Information: wavefunction orthogonal band 1204 0.8979
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158127210081E+04 0.84357E+00 -0.14333E+00 2420 0.855E-01 0.581E-01
RMM: 2 -0.158145064445E+04 -0.17854E+00 -0.38590E-01 2911 0.321E-01 0.210E+00
RMM: 3 -0.158136822171E+04 0.82423E-01 -0.61410E-02 2618 0.139E-01 0.174E+00
RMM: 4 -0.158148648550E+04 -0.11826E+00 -0.50190E-02 2653 0.109E-01 0.169E+00
RMM: 5 -0.158151900965E+04 -0.32524E-01 -0.23436E-02 2493 0.805E-02 0.299E+00
RMM: 6 -0.158131605464E+04 0.20296E+00 -0.10007E-02 2489 0.584E-02 0.535E-01
RMM: 7 -0.158132294118E+04 -0.68865E-02 -0.68922E-03 2584 0.459E-02 0.540E-01
RMM: 8 -0.158131491886E+04 0.80223E-02 -0.29880E-03 2500 0.299E-02 0.412E-01
RMM: 9 -0.158131364299E+04 0.12759E-02 -0.20454E-03 2543 0.268E-02 0.288E-01
RMM: 10 -0.158131220565E+04 0.14373E-02 -0.10605E-03 2474 0.213E-02 0.152E-01
RMM: 11 -0.158131234183E+04 -0.13618E-03 -0.56922E-04 2448 0.158E-02 0.165E-01
RMM: 12 -0.158131208002E+04 0.26181E-03 -0.24648E-04 2412 0.108E-02 0.966E-02
RMM: 13 -0.158131196195E+04 0.11807E-03 -0.10406E-04 2307 0.676E-03 0.470E-02
RMM: 14 -0.158131194387E+04 0.18087E-04 -0.39142E-05 1711 0.396E-03 0.262E-02
RMM: 15 -0.158131193524E+04 0.86216E-05 -0.16427E-05 1406 0.247E-03
935 T= 1342. E= -.14730365E+04 F= -.15813119E+04 E0= -.15812956E+04 EK= 0.49784E+02 SP= 0.58E+02 SK= 0.27E-02
Information: wavefunction orthogonal band 1201 0.8982
Information: wavefunction orthogonal band 1205 0.8948
Information: wavefunction orthogonal band 1209 0.8448
Information: wavefunction orthogonal band 1210 0.8867
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158127522119E+04 0.36723E-01 -0.12177E+00 2420 0.791E-01 0.504E-01
RMM: 2 -0.158134478739E+04 -0.69566E-01 -0.33150E-01 2923 0.294E-01 0.136E+00
RMM: 3 -0.158139894203E+04 -0.54155E-01 -0.48188E-02 2645 0.123E-01 0.195E+00
RMM: 4 -0.158139867849E+04 0.26354E-03 -0.30967E-02 2551 0.925E-02 0.199E+00
RMM: 5 -0.158134275812E+04 0.55920E-01 -0.13006E-02 2462 0.692E-02 0.112E+00
RMM: 6 -0.158132625922E+04 0.16499E-01 -0.55472E-03 2659 0.385E-02 0.723E-01
RMM: 7 -0.158131746863E+04 0.87906E-02 -0.43744E-03 2564 0.346E-02 0.481E-01
RMM: 8 -0.158131354990E+04 0.39187E-02 -0.26740E-03 2568 0.272E-02 0.377E-01
RMM: 9 -0.158131090099E+04 0.26489E-02 -0.16291E-03 2547 0.228E-02 0.237E-01
RMM: 10 -0.158130965792E+04 0.12431E-02 -0.94031E-04 2505 0.195E-02 0.155E-01
RMM: 11 -0.158130950821E+04 0.14971E-03 -0.56555E-04 2471 0.158E-02 0.108E-01
RMM: 12 -0.158130940160E+04 0.10661E-03 -0.21715E-04 2413 0.102E-02 0.658E-02
RMM: 13 -0.158130932002E+04 0.81578E-04 -0.66835E-05 2197 0.554E-03 0.365E-02
RMM: 14 -0.158130931259E+04 0.74306E-05 -0.24025E-05 1542 0.300E-03
936 T= 1341. E= -.14730498E+04 F= -.15813093E+04 E0= -.15812958E+04 EK= 0.49756E+02 SP= 0.59E+02 SK= 0.13E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158189487227E+04 -0.58555E+00 -0.11426E+00 2420 0.768E-01 0.567E-01
RMM: 2 -0.158221509575E+04 -0.32022E+00 -0.30754E-01 2876 0.289E-01 0.338E+00
RMM: 3 -0.158193923009E+04 0.27587E+00 -0.54435E-02 2564 0.133E-01 0.956E-01
RMM: 4 -0.158197599826E+04 -0.36768E-01 -0.28450E-02 2614 0.927E-02 0.148E+00
RMM: 5 -0.158200084608E+04 -0.24848E-01 -0.13594E-02 2483 0.656E-02 0.188E+00
RMM: 6 -0.158193412562E+04 0.66720E-01 -0.62423E-03 2495 0.445E-02 0.566E-01
RMM: 7 -0.158192792381E+04 0.62018E-02 -0.30038E-03 2479 0.341E-02 0.373E-01
RMM: 8 -0.158194324092E+04 -0.15317E-01 -0.49017E-03 2753 0.317E-02 0.607E-01
RMM: 9 -0.158192583411E+04 0.17407E-01 -0.27160E-03 2638 0.268E-02 0.274E-01
RMM: 10 -0.158192486989E+04 0.96422E-03 -0.11025E-03 2479 0.211E-02 0.170E-01
RMM: 11 -0.158192499194E+04 -0.12205E-03 -0.56426E-04 2476 0.147E-02 0.141E-01
RMM: 12 -0.158192438753E+04 0.60441E-03 -0.26311E-04 2454 0.980E-03 0.526E-02
RMM: 13 -0.158192432983E+04 0.57699E-04 -0.82536E-05 2208 0.571E-03 0.362E-02
RMM: 14 -0.158192431463E+04 0.15203E-04 -0.35632E-05 1694 0.335E-03 0.233E-02
RMM: 15 -0.158192430997E+04 0.46655E-05 -0.12447E-05 1371 0.213E-03
937 T= 1360. E= -.14730742E+04 F= -.15819243E+04 E0= -.15819139E+04 EK= 0.50467E+02 SP= 0.58E+02 SK= 0.14E-01
Information: wavefunction orthogonal band 1207 0.8804
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158271908012E+04 -0.79477E+00 -0.11761E+00 2420 0.783E-01 0.592E-01
RMM: 2 -0.158309593739E+04 -0.37686E+00 -0.28739E-01 2834 0.294E-01 0.357E+00
RMM: 3 -0.158276157561E+04 0.33436E+00 -0.56753E-02 2557 0.136E-01 0.101E+00
RMM: 4 -0.158288119179E+04 -0.11962E+00 -0.41029E-02 2622 0.104E-01 0.198E+00
RMM: 5 -0.158296726573E+04 -0.86074E-01 -0.23792E-02 2523 0.804E-02 0.297E+00
RMM: 6 -0.158274841734E+04 0.21885E+00 -0.11027E-02 2499 0.617E-02 0.448E-01
RMM: 7 -0.158275984544E+04 -0.11428E-01 -0.68336E-03 2601 0.436E-02 0.501E-01
RMM: 8 -0.158275299749E+04 0.68479E-02 -0.40995E-03 2565 0.320E-02 0.459E-01
RMM: 9 -0.158274729159E+04 0.57059E-02 -0.19186E-03 2485 0.265E-02 0.232E-01
RMM: 10 -0.158274676713E+04 0.52446E-03 -0.99349E-04 2449 0.204E-02 0.164E-01
RMM: 11 -0.158274632733E+04 0.43981E-03 -0.50951E-04 2429 0.150E-02 0.112E-01
RMM: 12 -0.158274613948E+04 0.18784E-03 -0.19600E-04 2391 0.960E-03 0.572E-02
RMM: 13 -0.158274611710E+04 0.22382E-04 -0.84845E-05 2254 0.545E-03 0.354E-02
RMM: 14 -0.158274609890E+04 0.18202E-04 -0.32825E-05 1705 0.332E-03 0.279E-02
RMM: 15 -0.158274608811E+04 0.10791E-04 -0.13722E-05 1377 0.232E-03 0.167E-02
RMM: 16 -0.158274608712E+04 0.98304E-06 -0.77767E-06 1366 0.175E-03
938 T= 1388. E= -.14730935E+04 F= -.15827461E+04 E0= -.15827413E+04 EK= 0.51508E+02 SP= 0.58E+02 SK= 0.35E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158347636987E+04 -0.73028E+00 -0.12586E+00 2420 0.801E-01 0.599E-01
RMM: 2 -0.158352542800E+04 -0.49058E-01 -0.29239E-01 2867 0.299E-01 0.106E+00
RMM: 3 -0.158375393104E+04 -0.22850E+00 -0.59788E-02 2607 0.135E-01 0.329E+00
RMM: 4 -0.158355639624E+04 0.19753E+00 -0.22685E-02 2464 0.913E-02 0.112E+00
RMM: 5 -0.158355404277E+04 0.23535E-02 -0.11065E-02 2638 0.560E-02 0.158E+00
RMM: 6 -0.158351638254E+04 0.37660E-01 -0.64750E-03 2512 0.450E-02 0.500E-01
RMM: 7 -0.158351127456E+04 0.51080E-02 -0.41109E-03 2546 0.350E-02 0.406E-01
RMM: 8 -0.158351227801E+04 -0.10034E-02 -0.26354E-03 2548 0.281E-02 0.396E-01
RMM: 9 -0.158351028045E+04 0.19976E-02 -0.17960E-03 2575 0.214E-02 0.283E-01
RMM: 10 -0.158350698469E+04 0.32958E-02 -0.99399E-04 2505 0.195E-02 0.178E-01
RMM: 11 -0.158350699932E+04 -0.14623E-04 -0.63327E-04 2489 0.163E-02 0.172E-01
RMM: 12 -0.158350672547E+04 0.27384E-03 -0.31221E-04 2435 0.120E-02 0.836E-02
RMM: 13 -0.158350663595E+04 0.89525E-04 -0.98360E-05 2305 0.687E-03 0.458E-02
RMM: 14 -0.158350660864E+04 0.27307E-04 -0.31689E-05 1684 0.361E-03 0.250E-02
RMM: 15 -0.158350660570E+04 0.29384E-05 -0.12343E-05 1369 0.224E-03
939 T= 1418. E= -.14730995E+04 F= -.15835066E+04 E0= -.15835094E+04 EK= 0.52602E+02 SP= 0.58E+02 SK= 0.58E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158411543661E+04 -0.60883E+00 -0.12670E+00 2420 0.799E-01 0.622E-01
RMM: 2 -0.158418997712E+04 -0.74541E-01 -0.31106E-01 2885 0.301E-01 0.146E+00
RMM: 3 -0.158432299540E+04 -0.13302E+00 -0.59675E-02 2621 0.134E-01 0.269E+00
RMM: 4 -0.158424991805E+04 0.73077E-01 -0.25108E-02 2497 0.933E-02 0.190E+00
RMM: 5 -0.158418666109E+04 0.63257E-01 -0.11350E-02 2525 0.617E-02 0.140E+00
RMM: 6 -0.158415999772E+04 0.26663E-01 -0.72596E-03 2549 0.482E-02 0.522E-01
RMM: 7 -0.158415114360E+04 0.88541E-02 -0.31656E-03 2473 0.330E-02 0.376E-01
RMM: 8 -0.158415437381E+04 -0.32302E-02 -0.29065E-03 2580 0.287E-02 0.442E-01
RMM: 9 -0.158415065037E+04 0.37234E-02 -0.19517E-03 2570 0.234E-02 0.304E-01
RMM: 10 -0.158414837468E+04 0.22757E-02 -0.97448E-04 2501 0.195E-02 0.193E-01
RMM: 11 -0.158414819723E+04 0.17744E-03 -0.61236E-04 2489 0.161E-02 0.145E-01
RMM: 12 -0.158414799393E+04 0.20331E-03 -0.27732E-04 2428 0.112E-02 0.793E-02
RMM: 13 -0.158414789115E+04 0.10277E-03 -0.91284E-05 2303 0.645E-03 0.418E-02
RMM: 14 -0.158414787058E+04 0.20576E-04 -0.35006E-05 1677 0.361E-03 0.262E-02
RMM: 15 -0.158414786421E+04 0.63719E-05 -0.13566E-05 1368 0.235E-03
940 T= 1446. E= -.14730999E+04 F= -.15841479E+04 E0= -.15841578E+04 EK= 0.53661E+02 SP= 0.57E+02 SK= 0.78E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158461971921E+04 -0.47185E+00 -0.13120E+00 2420 0.801E-01 0.618E-01
RMM: 2 -0.158472631866E+04 -0.10660E+00 -0.35453E-01 2914 0.308E-01 0.156E+00
RMM: 3 -0.158478354034E+04 -0.57222E-01 -0.59934E-02 2624 0.136E-01 0.226E+00
RMM: 4 -0.158479713114E+04 -0.13591E-01 -0.46313E-02 2543 0.112E-01 0.250E+00
RMM: 5 -0.158475254344E+04 0.44588E-01 -0.20929E-02 2506 0.861E-02 0.192E+00
RMM: 6 -0.158467896673E+04 0.73577E-01 -0.88210E-03 2505 0.531E-02 0.868E-01
RMM: 7 -0.158465908523E+04 0.19882E-01 -0.53931E-03 2530 0.419E-02 0.333E-01
RMM: 8 -0.158466606333E+04 -0.69781E-02 -0.39379E-03 2615 0.309E-02 0.509E-01
RMM: 9 -0.158465824361E+04 0.78197E-02 -0.22215E-03 2532 0.256E-02 0.263E-01
RMM: 10 -0.158465734270E+04 0.90091E-03 -0.10161E-03 2473 0.204E-02 0.175E-01
RMM: 11 -0.158465704413E+04 0.29857E-03 -0.56775E-04 2441 0.159E-02 0.130E-01
RMM: 12 -0.158465690507E+04 0.13905E-03 -0.25004E-04 2417 0.109E-02 0.861E-02
RMM: 13 -0.158465679990E+04 0.10517E-03 -0.88372E-05 2300 0.637E-03 0.346E-02
RMM: 14 -0.158465679984E+04 0.59925E-07 -0.41966E-05 1720 0.368E-03
941 T= 1473. E= -.14731157E+04 F= -.15846568E+04 E0= -.15846710E+04 EK= 0.54627E+02 SP= 0.57E+02 SK= 0.91E-01
Information: wavefunction orthogonal band 1207 0.8984
Information: wavefunction orthogonal band 1210 0.8811
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158486625991E+04 -0.20946E+00 -0.13114E+00 2420 0.806E-01 0.603E-01
RMM: 2 -0.158495261614E+04 -0.86356E-01 -0.35912E-01 2926 0.306E-01 0.124E+00
RMM: 3 -0.158507495683E+04 -0.12234E+00 -0.59865E-02 2607 0.135E-01 0.288E+00
RMM: 4 -0.158509869337E+04 -0.23737E-01 -0.45466E-02 2519 0.117E-01 0.284E+00
RMM: 5 -0.158512090610E+04 -0.22213E-01 -0.27934E-02 2522 0.927E-02 0.264E+00
RMM: 6 -0.158490929871E+04 0.21161E+00 -0.11929E-02 2467 0.657E-02 0.491E-01
RMM: 7 -0.158490802297E+04 0.12757E-02 -0.52154E-03 2557 0.427E-02 0.372E-01
RMM: 8 -0.158491101166E+04 -0.29887E-02 -0.34876E-03 2572 0.289E-02 0.524E-01
RMM: 9 -0.158490435582E+04 0.66558E-02 -0.18020E-03 2499 0.255E-02 0.232E-01
RMM: 10 -0.158490395986E+04 0.39597E-03 -0.10622E-03 2509 0.198E-02 0.167E-01
RMM: 11 -0.158490400572E+04 -0.45863E-04 -0.69570E-04 2503 0.168E-02 0.176E-01
RMM: 12 -0.158490359521E+04 0.41051E-03 -0.34067E-04 2440 0.126E-02 0.778E-02
RMM: 13 -0.158490353831E+04 0.56897E-04 -0.12245E-04 2335 0.725E-03 0.531E-02
RMM: 14 -0.158490351910E+04 0.19214E-04 -0.50048E-05 1887 0.433E-03 0.346E-02
RMM: 15 -0.158490350874E+04 0.10363E-04 -0.22962E-05 1532 0.299E-03 0.211E-02
RMM: 16 -0.158490350649E+04 0.22414E-05 -0.11779E-05 1367 0.210E-03
942 T= 1492. E= -.14731333E+04 F= -.15849035E+04 E0= -.15849195E+04 EK= 0.55362E+02 SP= 0.56E+02 SK= 0.97E-01
Information: wavefunction orthogonal band 1210 0.8921
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158470020674E+04 0.20330E+00 -0.13578E+00 2420 0.824E-01 0.592E-01
RMM: 2 -0.158478348441E+04 -0.83278E-01 -0.37096E-01 2917 0.312E-01 0.129E+00
RMM: 3 -0.158488587234E+04 -0.10239E+00 -0.59980E-02 2601 0.137E-01 0.243E+00
RMM: 4 -0.158479417191E+04 0.91700E-01 -0.27634E-02 2487 0.996E-02 0.176E+00
RMM: 5 -0.158484241321E+04 -0.48241E-01 -0.15132E-02 2515 0.706E-02 0.222E+00
RMM: 6 -0.158475075097E+04 0.91662E-01 -0.77076E-03 2498 0.503E-02 0.586E-01
RMM: 7 -0.158474018670E+04 0.10564E-01 -0.32420E-03 2502 0.355E-02 0.346E-01
RMM: 8 -0.158474847489E+04 -0.82882E-02 -0.32480E-03 2605 0.286E-02 0.502E-01
RMM: 9 -0.158473959092E+04 0.88840E-02 -0.22106E-03 2604 0.246E-02 0.278E-01
RMM: 10 -0.158473867484E+04 0.91608E-03 -0.12690E-03 2535 0.218E-02 0.212E-01
RMM: 11 -0.158473834761E+04 0.32722E-03 -0.68292E-04 2475 0.172E-02 0.121E-01
RMM: 12 -0.158473822177E+04 0.12584E-03 -0.31486E-04 2461 0.116E-02 0.887E-02
RMM: 13 -0.158473800866E+04 0.21311E-03 -0.11032E-04 2331 0.720E-03 0.363E-02
RMM: 14 -0.158473801015E+04 -0.14908E-05 -0.41940E-05 1780 0.390E-03
943 T= 1502. E= -.14731386E+04 F= -.15847380E+04 E0= -.15847552E+04 EK= 0.55709E+02 SP= 0.56E+02 SK= 0.98E-01
Information: wavefunction orthogonal band 1209 0.8846
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158410191081E+04 0.63610E+00 -0.13389E+00 2420 0.831E-01 0.624E-01
RMM: 2 -0.158419675808E+04 -0.94847E-01 -0.34540E-01 2903 0.310E-01 0.152E+00
RMM: 3 -0.158426505152E+04 -0.68293E-01 -0.59960E-02 2590 0.137E-01 0.222E+00
RMM: 4 -0.158432400251E+04 -0.58951E-01 -0.32822E-02 2505 0.104E-01 0.298E+00
RMM: 5 -0.158419608869E+04 0.12791E+00 -0.16542E-02 2510 0.740E-02 0.163E+00
RMM: 6 -0.158414432378E+04 0.51765E-01 -0.90328E-03 2505 0.574E-02 0.584E-01
RMM: 7 -0.158413940653E+04 0.49173E-02 -0.33567E-03 2470 0.354E-02 0.403E-01
RMM: 8 -0.158413785506E+04 0.15515E-02 -0.21903E-03 2528 0.273E-02 0.226E-01
RMM: 9 -0.158414043562E+04 -0.25806E-02 -0.17253E-03 2568 0.237E-02 0.261E-01
RMM: 10 -0.158414108026E+04 -0.64464E-03 -0.14110E-03 2635 0.178E-02 0.264E-01
RMM: 11 -0.158413772999E+04 0.33503E-02 -0.92260E-04 2566 0.177E-02 0.169E-01
RMM: 12 -0.158413719197E+04 0.53802E-03 -0.33339E-04 2435 0.120E-02 0.781E-02
RMM: 13 -0.158413711149E+04 0.80487E-04 -0.10989E-04 2318 0.701E-03 0.419E-02
RMM: 14 -0.158413709354E+04 0.17951E-04 -0.43074E-05 1761 0.395E-03 0.277E-02
RMM: 15 -0.158413708689E+04 0.66493E-05 -0.17421E-05 1433 0.259E-03
944 T= 1500. E= -.14731288E+04 F= -.15841371E+04 E0= -.15841557E+04 EK= 0.55635E+02 SP= 0.55E+02 SK= 0.97E-01
Information: wavefunction orthogonal band 1208 0.8891
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158323945087E+04 0.89764E+00 -0.13941E+00 2420 0.848E-01 0.606E-01
RMM: 2 -0.158331968162E+04 -0.80231E-01 -0.34964E-01 2894 0.317E-01 0.140E+00
RMM: 3 -0.158345064234E+04 -0.13096E+00 -0.61814E-02 2602 0.139E-01 0.299E+00
RMM: 4 -0.158349057048E+04 -0.39928E-01 -0.43870E-02 2599 0.108E-01 0.217E+00
RMM: 5 -0.158339879727E+04 0.91773E-01 -0.22387E-02 2525 0.809E-02 0.249E+00
RMM: 6 -0.158328018084E+04 0.11862E+00 -0.14953E-02 2537 0.696E-02 0.630E-01
RMM: 7 -0.158327723735E+04 0.29435E-02 -0.53935E-03 2522 0.442E-02 0.317E-01
RMM: 8 -0.158329436526E+04 -0.17128E-01 -0.54610E-03 2637 0.347E-02 0.590E-01
RMM: 9 -0.158327700082E+04 0.17364E-01 -0.29716E-03 2567 0.287E-02 0.289E-01
RMM: 10 -0.158327581240E+04 0.11884E-02 -0.13620E-03 2483 0.236E-02 0.227E-01
RMM: 11 -0.158327559812E+04 0.21428E-03 -0.92819E-04 2512 0.192E-02 0.146E-01
RMM: 12 -0.158327549295E+04 0.10517E-03 -0.38868E-04 2441 0.131E-02 0.896E-02
RMM: 13 -0.158327522388E+04 0.26908E-03 -0.12886E-04 2327 0.760E-03 0.496E-02
RMM: 14 -0.158327520813E+04 0.15745E-04 -0.47771E-05 1831 0.415E-03 0.320E-02
RMM: 15 -0.158327519657E+04 0.11564E-04 -0.20158E-05 1480 0.274E-03 0.216E-02
RMM: 16 -0.158327519298E+04 0.35839E-05 -0.11003E-05 1369 0.203E-03
945 T= 1491. E= -.14731108E+04 F= -.15832752E+04 E0= -.15832948E+04 EK= 0.55307E+02 SP= 0.55E+02 SK= 0.99E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158248934080E+04 0.78586E+00 -0.15015E+00 2420 0.875E-01 0.595E-01
RMM: 2 -0.158257095967E+04 -0.81619E-01 -0.39002E-01 2907 0.327E-01 0.121E+00
RMM: 3 -0.158266423834E+04 -0.93279E-01 -0.60511E-02 2652 0.136E-01 0.244E+00
RMM: 4 -0.158275999659E+04 -0.95758E-01 -0.41469E-02 2510 0.111E-01 0.320E+00
RMM: 5 -0.158265162683E+04 0.10837E+00 -0.25156E-02 2516 0.881E-02 0.186E+00
RMM: 6 -0.158253919465E+04 0.11243E+00 -0.12096E-02 2485 0.656E-02 0.625E-01
RMM: 7 -0.158253226076E+04 0.69339E-02 -0.53454E-03 2549 0.420E-02 0.357E-01
RMM: 8 -0.158254725335E+04 -0.14993E-01 -0.51327E-03 2600 0.350E-02 0.665E-01
RMM: 9 -0.158253005062E+04 0.17203E-01 -0.28570E-03 2526 0.309E-02 0.250E-01
RMM: 10 -0.158252956588E+04 0.48474E-03 -0.15588E-03 2491 0.252E-02 0.198E-01
RMM: 11 -0.158252957527E+04 -0.93898E-05 -0.90201E-04 2477 0.193E-02 0.187E-01
RMM: 12 -0.158252910394E+04 0.47132E-03 -0.36416E-04 2420 0.131E-02 0.871E-02
RMM: 13 -0.158252901296E+04 0.90986E-04 -0.11944E-04 2318 0.728E-03 0.509E-02
RMM: 14 -0.158252899240E+04 0.20554E-04 -0.47311E-05 1807 0.418E-03 0.285E-02
RMM: 15 -0.158252898539E+04 0.70153E-05 -0.18594E-05 1453 0.273E-03
946 T= 1486. E= -.14730780E+04 F= -.15825290E+04 E0= -.15825490E+04 EK= 0.55115E+02 SP= 0.54E+02 SK= 0.10E+00
Information: wavefunction orthogonal band 1203 0.8685
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158235418154E+04 0.17481E+00 -0.14710E+00 2420 0.868E-01 0.594E-01
RMM: 2 -0.158241773214E+04 -0.63551E-01 -0.38631E-01 2914 0.323E-01 0.109E+00
RMM: 3 -0.158258291326E+04 -0.16518E+00 -0.61888E-02 2602 0.139E-01 0.277E+00
RMM: 4 -0.158254432502E+04 0.38588E-01 -0.36689E-02 2515 0.106E-01 0.165E+00
RMM: 5 -0.158249963424E+04 0.44691E-01 -0.17629E-02 2518 0.736E-02 0.259E+00
RMM: 6 -0.158240062224E+04 0.99012E-01 -0.12405E-02 2524 0.637E-02 0.589E-01
RMM: 7 -0.158239767523E+04 0.29470E-02 -0.55449E-03 2523 0.442E-02 0.355E-01
RMM: 8 -0.158240661723E+04 -0.89420E-02 -0.41591E-03 2556 0.322E-02 0.563E-01
RMM: 9 -0.158239488715E+04 0.11730E-01 -0.21572E-03 2500 0.280E-02 0.234E-01
RMM: 10 -0.158239457726E+04 0.30989E-03 -0.14974E-03 2537 0.230E-02 0.188E-01
RMM: 11 -0.158239397949E+04 0.59777E-03 -0.79533E-04 2481 0.181E-02 0.149E-01
RMM: 12 -0.158239374663E+04 0.23286E-03 -0.31347E-04 2418 0.121E-02 0.107E-01
RMM: 13 -0.158239361279E+04 0.13384E-03 -0.11349E-04 2313 0.719E-03 0.457E-02
RMM: 14 -0.158239359007E+04 0.22721E-04 -0.41721E-05 1724 0.398E-03 0.242E-02
RMM: 15 -0.158239358507E+04 0.49960E-05 -0.15646E-05 1403 0.247E-03
947 T= 1497. E= -.14730666E+04 F= -.15823936E+04 E0= -.15824130E+04 EK= 0.55527E+02 SP= 0.54E+02 SK= 0.11E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158301261460E+04 -0.61902E+00 -0.14356E+00 2420 0.851E-01 0.576E-01
RMM: 2 -0.158323780146E+04 -0.22519E+00 -0.40123E-01 2910 0.322E-01 0.252E+00
RMM: 3 -0.158307841950E+04 0.15938E+00 -0.60486E-02 2578 0.140E-01 0.121E+00
RMM: 4 -0.158327715875E+04 -0.19874E+00 -0.42016E-02 2622 0.104E-01 0.291E+00
RMM: 5 -0.158316764653E+04 0.10951E+00 -0.22000E-02 2513 0.799E-02 0.201E+00
RMM: 6 -0.158305785816E+04 0.10979E+00 -0.11816E-02 2511 0.639E-02 0.527E-01
RMM: 7 -0.158305643493E+04 0.14232E-02 -0.66814E-03 2611 0.426E-02 0.358E-01
RMM: 8 -0.158307617676E+04 -0.19742E-01 -0.57559E-03 2653 0.353E-02 0.667E-01
RMM: 9 -0.158305311163E+04 0.23065E-01 -0.31511E-03 2556 0.308E-02 0.222E-01
RMM: 10 -0.158305296175E+04 0.14988E-03 -0.13137E-03 2464 0.231E-02 0.187E-01
RMM: 11 -0.158305254804E+04 0.41371E-03 -0.61678E-04 2435 0.165E-02 0.137E-01
RMM: 12 -0.158305232101E+04 0.22703E-03 -0.25727E-04 2369 0.108E-02 0.679E-02
RMM: 13 -0.158305225932E+04 0.61684E-04 -0.82268E-05 2265 0.584E-03 0.379E-02
RMM: 14 -0.158305224512E+04 0.14204E-04 -0.38190E-05 1709 0.348E-03 0.242E-02
RMM: 15 -0.158305223962E+04 0.55047E-05 -0.13712E-05 1388 0.235E-03
948 T= 1529. E= -.14730863E+04 F= -.15830522E+04 E0= -.15830699E+04 EK= 0.56712E+02 SP= 0.53E+02 SK= 0.10E+00
Information: wavefunction orthogonal band 1209 0.8918
Information: wavefunction orthogonal band 1210 0.8656
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158421512997E+04 -0.11629E+01 -0.14268E+00 2420 0.852E-01 0.620E-01
RMM: 2 -0.158432558462E+04 -0.11045E+00 -0.38048E-01 2911 0.320E-01 0.165E+00
RMM: 3 -0.158433802690E+04 -0.12442E-01 -0.60445E-02 2629 0.137E-01 0.196E+00
RMM: 4 -0.158459270347E+04 -0.25468E+00 -0.39406E-02 2500 0.110E-01 0.401E+00
RMM: 5 -0.158430529853E+04 0.28740E+00 -0.19364E-02 2478 0.829E-02 0.112E+00
RMM: 6 -0.158426298416E+04 0.42314E-01 -0.89682E-03 2505 0.571E-02 0.490E-01
RMM: 7 -0.158425854607E+04 0.44381E-02 -0.50273E-03 2513 0.411E-02 0.515E-01
RMM: 8 -0.158426377998E+04 -0.52339E-02 -0.38570E-03 2568 0.331E-02 0.526E-01
RMM: 9 -0.158425469674E+04 0.90832E-02 -0.20747E-03 2530 0.257E-02 0.225E-01
RMM: 10 -0.158425423697E+04 0.45977E-03 -0.12131E-03 2493 0.216E-02 0.175E-01
RMM: 11 -0.158425383538E+04 0.40159E-03 -0.63735E-04 2455 0.164E-02 0.111E-01
RMM: 12 -0.158425356842E+04 0.26696E-03 -0.21660E-04 2390 0.995E-03 0.613E-02
RMM: 13 -0.158425351494E+04 0.53477E-04 -0.84848E-05 2271 0.563E-03 0.421E-02
RMM: 14 -0.158425349802E+04 0.16926E-04 -0.31127E-05 1657 0.343E-03 0.255E-02
RMM: 15 -0.158425349225E+04 0.57698E-05 -0.14227E-05 1381 0.233E-03
949 T= 1574. E= -.14731350E+04 F= -.15842535E+04 E0= -.15842677E+04 EK= 0.58398E+02 SP= 0.53E+02 SK= 0.85E-01
Information: wavefunction orthogonal band 1205 0.8819
Information: wavefunction orthogonal band 1206 0.8933
Information: wavefunction orthogonal band 1207 0.8821
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158543351271E+04 -0.11800E+01 -0.14405E+00 2420 0.863E-01 0.647E-01
RMM: 2 -0.158549172437E+04 -0.58212E-01 -0.36346E-01 2892 0.321E-01 0.893E-01
RMM: 3 -0.158585838539E+04 -0.36666E+00 -0.72178E-02 2619 0.145E-01 0.426E+00
RMM: 4 -0.158561896970E+04 0.23942E+00 -0.42104E-02 2478 0.121E-01 0.214E+00
RMM: 5 -0.158566594981E+04 -0.46980E-01 -0.26444E-02 2517 0.914E-02 0.267E+00
RMM: 6 -0.158548480881E+04 0.18114E+00 -0.13328E-02 2502 0.649E-02 0.685E-01
RMM: 7 -0.158547272980E+04 0.12079E-01 -0.47287E-03 2465 0.451E-02 0.389E-01
RMM: 8 -0.158548036497E+04 -0.76352E-02 -0.41878E-03 2577 0.336E-02 0.565E-01
RMM: 9 -0.158547257037E+04 0.77946E-02 -0.28318E-03 2560 0.286E-02 0.341E-01
RMM: 10 -0.158547079764E+04 0.17727E-02 -0.12995E-03 2496 0.226E-02 0.183E-01
RMM: 11 -0.158547096507E+04 -0.16743E-03 -0.85249E-04 2484 0.189E-02 0.162E-01
RMM: 12 -0.158547053993E+04 0.42514E-03 -0.41502E-04 2452 0.137E-02 0.858E-02
RMM: 13 -0.158547040689E+04 0.13304E-03 -0.12450E-04 2325 0.767E-03 0.391E-02
RMM: 14 -0.158547038284E+04 0.24047E-04 -0.51642E-05 1828 0.387E-03 0.312E-02
RMM: 15 -0.158547037184E+04 0.11005E-04 -0.16479E-05 1419 0.254E-03 0.191E-02
RMM: 16 -0.158547036887E+04 0.29626E-05 -0.92072E-06 1371 0.194E-03
950 T= 1619. E= -.14731693E+04 F= -.15854704E+04 E0= -.15854796E+04 EK= 0.60056E+02 SP= 0.52E+02 SK= 0.56E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158626958022E+04 -0.79921E+00 -0.15489E+00 2420 0.900E-01 0.703E-01
RMM: 2 -0.158633996090E+04 -0.70381E-01 -0.37625E-01 2875 0.333E-01 0.114E+00
RMM: 3 -0.158664157949E+04 -0.30162E+00 -0.75729E-02 2615 0.150E-01 0.370E+00
RMM: 4 -0.158656496219E+04 0.76617E-01 -0.54626E-02 2511 0.123E-01 0.217E+00
RMM: 5 -0.158647857379E+04 0.86388E-01 -0.26455E-02 2509 0.895E-02 0.321E+00
RMM: 6 -0.158631868050E+04 0.15989E+00 -0.17416E-02 2514 0.760E-02 0.728E-01
RMM: 7 -0.158631744806E+04 0.12324E-02 -0.85270E-03 2521 0.539E-02 0.559E-01
RMM: 8 -0.158632079945E+04 -0.33514E-02 -0.63470E-03 2606 0.382E-02 0.638E-01
RMM: 9 -0.158630989369E+04 0.10906E-01 -0.33104E-03 2519 0.326E-02 0.309E-01
RMM: 10 -0.158630854044E+04 0.13532E-02 -0.16614E-03 2479 0.262E-02 0.213E-01
RMM: 11 -0.158630868803E+04 -0.14759E-03 -0.10198E-03 2469 0.210E-02 0.163E-01
RMM: 12 -0.158630813766E+04 0.55037E-03 -0.46152E-04 2446 0.143E-02 0.933E-02
RMM: 13 -0.158630793041E+04 0.20725E-03 -0.13821E-04 2339 0.786E-03 0.461E-02
RMM: 14 -0.158630788887E+04 0.41534E-04 -0.64431E-05 2036 0.447E-03 0.314E-02
RMM: 15 -0.158630787367E+04 0.15208E-04 -0.23685E-05 1549 0.300E-03 0.217E-02
RMM: 16 -0.158630786875E+04 0.49202E-05 -0.11361E-05 1372 0.212E-03
951 T= 1651. E= -.14731766E+04 F= -.15863079E+04 E0= -.15863109E+04 EK= 0.61255E+02 SP= 0.52E+02 SK= 0.27E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158660200931E+04 -0.29414E+00 -0.16500E+00 2421 0.922E-01 0.704E-01
RMM: 2 -0.158668128053E+04 -0.79271E-01 -0.42625E-01 2892 0.345E-01 0.138E+00
RMM: 3 -0.158695366518E+04 -0.27238E+00 -0.80039E-02 2601 0.155E-01 0.363E+00
RMM: 4 -0.158682173066E+04 0.13193E+00 -0.41699E-02 2490 0.116E-01 0.200E+00
RMM: 5 -0.158674599298E+04 0.75738E-01 -0.18631E-02 2517 0.780E-02 0.246E+00
RMM: 6 -0.158665806715E+04 0.87926E-01 -0.13425E-02 2512 0.665E-02 0.655E-01
RMM: 7 -0.158665617412E+04 0.18930E-02 -0.59315E-03 2491 0.465E-02 0.566E-01
RMM: 8 -0.158665459472E+04 0.15794E-02 -0.39112E-03 2522 0.336E-02 0.498E-01
RMM: 9 -0.158664802196E+04 0.65728E-02 -0.20978E-03 2489 0.280E-02 0.274E-01
RMM: 10 -0.158664842806E+04 -0.40610E-03 -0.17866E-03 2576 0.234E-02 0.215E-01
RMM: 11 -0.158664745117E+04 0.97689E-03 -0.12093E-03 2560 0.196E-02 0.184E-01
RMM: 12 -0.158664662191E+04 0.82926E-03 -0.41985E-04 2428 0.138E-02 0.847E-02
RMM: 13 -0.158664654428E+04 0.77633E-04 -0.12351E-04 2318 0.750E-03 0.376E-02
RMM: 14 -0.158664653006E+04 0.14226E-04 -0.48256E-05 1818 0.399E-03 0.275E-02
RMM: 15 -0.158664652718E+04 0.28716E-05 -0.20612E-05 1496 0.272E-03
952 T= 1666. E= -.14731775E+04 F= -.15866465E+04 E0= -.15866423E+04 EK= 0.61814E+02 SP= 0.52E+02 SK= 0.57E-02
Information: wavefunction orthogonal band 1210 0.8831
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158642370711E+04 0.22282E+00 -0.16760E+00 2420 0.918E-01 0.657E-01
RMM: 2 -0.158648257667E+04 -0.58870E-01 -0.46135E-01 2920 0.349E-01 0.965E-01
RMM: 3 -0.158694391131E+04 -0.46133E+00 -0.82031E-02 2574 0.159E-01 0.460E+00
RMM: 4 -0.158655730395E+04 0.38661E+00 -0.37324E-02 2462 0.116E-01 0.186E+00
RMM: 5 -0.158655296129E+04 0.43427E-02 -0.18324E-02 2567 0.777E-02 0.193E+00
RMM: 6 -0.158648653766E+04 0.66424E-01 -0.85100E-03 2486 0.560E-02 0.563E-01
RMM: 7 -0.158648095942E+04 0.55782E-02 -0.56795E-03 2608 0.378E-02 0.551E-01
RMM: 8 -0.158648543723E+04 -0.44778E-02 -0.44126E-03 2580 0.350E-02 0.602E-01
RMM: 9 -0.158647368645E+04 0.11751E-01 -0.25295E-03 2541 0.276E-02 0.350E-01
RMM: 10 -0.158647249250E+04 0.11940E-02 -0.15201E-03 2511 0.246E-02 0.230E-01
RMM: 11 -0.158647236847E+04 0.12403E-03 -0.89554E-04 2476 0.199E-02 0.175E-01
RMM: 12 -0.158647207091E+04 0.29756E-03 -0.40567E-04 2454 0.136E-02 0.110E-01
RMM: 13 -0.158647190625E+04 0.16466E-03 -0.12908E-04 2323 0.772E-03 0.663E-02
RMM: 14 -0.158647181920E+04 0.87050E-04 -0.48572E-05 1847 0.397E-03 0.303E-02
RMM: 15 -0.158647180957E+04 0.96221E-05 -0.18160E-05 1423 0.266E-03
953 T= 1663. E= -.14731647E+04 F= -.15864718E+04 E0= -.15864615E+04 EK= 0.61706E+02 SP= 0.52E+02 SK= 0.25E-03
Information: wavefunction orthogonal band 1207 0.8811
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158587220214E+04 0.59962E+00 -0.16977E+00 2420 0.927E-01 0.660E-01
RMM: 2 -0.158597010845E+04 -0.97906E-01 -0.46682E-01 2926 0.350E-01 0.145E+00
RMM: 3 -0.158611752758E+04 -0.14742E+00 -0.72451E-02 2613 0.150E-01 0.281E+00
RMM: 4 -0.158601490993E+04 0.10262E+00 -0.42926E-02 2548 0.112E-01 0.227E+00
RMM: 5 -0.158602544038E+04 -0.10530E-01 -0.19692E-02 2508 0.815E-02 0.218E+00
RMM: 6 -0.158597035300E+04 0.55087E-01 -0.12357E-02 2547 0.587E-02 0.108E+00
RMM: 7 -0.158592222431E+04 0.48129E-01 -0.68230E-03 2503 0.494E-02 0.419E-01
RMM: 8 -0.158592492246E+04 -0.26982E-02 -0.41573E-03 2540 0.368E-02 0.497E-01
RMM: 9 -0.158592555104E+04 -0.62858E-03 -0.33120E-03 2578 0.304E-02 0.466E-01
RMM: 10 -0.158591988674E+04 0.56643E-02 -0.18615E-03 2522 0.259E-02 0.218E-01
RMM: 11 -0.158591941297E+04 0.47377E-03 -0.94579E-04 2467 0.203E-02 0.190E-01
RMM: 12 -0.158591910456E+04 0.30841E-03 -0.40124E-04 2419 0.139E-02 0.961E-02
RMM: 13 -0.158591901617E+04 0.88397E-04 -0.14289E-04 2326 0.800E-03 0.587E-02
RMM: 14 -0.158591897339E+04 0.42776E-04 -0.48006E-05 1877 0.434E-03 0.282E-02
RMM: 15 -0.158591895961E+04 0.13785E-04 -0.21930E-05 1521 0.283E-03 0.194E-02
RMM: 16 -0.158591895990E+04 -0.29198E-06 -0.89666E-06 1373 0.187E-03
954 T= 1646. E= -.14731350E+04 F= -.15859190E+04 E0= -.15859058E+04 EK= 0.61072E+02 SP= 0.52E+02 SK= 0.10E-01
Information: wavefunction orthogonal band 1208 0.8793
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158520496265E+04 0.71400E+00 -0.16418E+00 2420 0.904E-01 0.669E-01
RMM: 2 -0.158535427772E+04 -0.14932E+00 -0.47371E-01 2925 0.345E-01 0.205E+00
RMM: 3 -0.158534091915E+04 0.13359E-01 -0.69033E-02 2615 0.148E-01 0.193E+00
RMM: 4 -0.158538089902E+04 -0.39980E-01 -0.35829E-02 2562 0.105E-01 0.280E+00
RMM: 5 -0.158534274344E+04 0.38156E-01 -0.19841E-02 2513 0.770E-02 0.181E+00
RMM: 6 -0.158526862606E+04 0.74117E-01 -0.10328E-02 2478 0.629E-02 0.565E-01
RMM: 7 -0.158526378502E+04 0.48410E-02 -0.65709E-03 2620 0.396E-02 0.503E-01
RMM: 8 -0.158525956564E+04 0.42194E-02 -0.45024E-03 2553 0.363E-02 0.463E-01
RMM: 9 -0.158525868402E+04 0.88162E-03 -0.30883E-03 2567 0.292E-02 0.448E-01
RMM: 10 -0.158525276446E+04 0.59196E-02 -0.17278E-03 2531 0.245E-02 0.194E-01
RMM: 11 -0.158525281321E+04 -0.48751E-04 -0.88398E-04 2486 0.187E-02 0.156E-01
RMM: 12 -0.158525249890E+04 0.31431E-03 -0.38301E-04 2443 0.126E-02 0.785E-02
RMM: 13 -0.158525225106E+04 0.24784E-03 -0.10532E-04 2311 0.685E-03 0.372E-02
RMM: 14 -0.158525222378E+04 0.27283E-04 -0.39448E-05 1716 0.376E-03 0.303E-02
RMM: 15 -0.158525221314E+04 0.10636E-04 -0.13684E-05 1383 0.234E-03 0.183E-02
RMM: 16 -0.158525220954E+04 0.36053E-05 -0.66068E-06 1366 0.160E-03
955 T= 1622. E= -.14731273E+04 F= -.15852522E+04 E0= -.15852392E+04 EK= 0.60158E+02 SP= 0.52E+02 SK= 0.31E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158450093928E+04 0.75127E+00 -0.15532E+00 2420 0.875E-01 0.603E-01
RMM: 2 -0.158464941491E+04 -0.14848E+00 -0.45251E-01 2931 0.337E-01 0.198E+00
RMM: 3 -0.158460601949E+04 0.43395E-01 -0.63659E-02 2629 0.141E-01 0.164E+00
RMM: 4 -0.158474629338E+04 -0.14027E+00 -0.37511E-02 2550 0.104E-01 0.341E+00
RMM: 5 -0.158463741350E+04 0.10888E+00 -0.20460E-02 2501 0.806E-02 0.160E+00
RMM: 6 -0.158455917747E+04 0.78236E-01 -0.97814E-03 2490 0.597E-02 0.561E-01
RMM: 7 -0.158455327317E+04 0.59043E-02 -0.55501E-03 2605 0.381E-02 0.371E-01
RMM: 8 -0.158455845239E+04 -0.51792E-02 -0.42393E-03 2574 0.323E-02 0.636E-01
RMM: 9 -0.158454796707E+04 0.10485E-01 -0.24035E-03 2510 0.297E-02 0.244E-01
RMM: 10 -0.158454772885E+04 0.23822E-03 -0.13774E-03 2516 0.227E-02 0.194E-01
RMM: 11 -0.158454727507E+04 0.45377E-03 -0.75484E-04 2477 0.175E-02 0.143E-01
RMM: 12 -0.158454697006E+04 0.30501E-03 -0.29401E-04 2418 0.116E-02 0.755E-02
RMM: 13 -0.158454685179E+04 0.11827E-03 -0.89164E-05 2299 0.646E-03 0.311E-02
RMM: 14 -0.158454685619E+04 -0.43971E-05 -0.38353E-05 1700 0.340E-03
956 T= 1593. E= -.14731086E+04 F= -.15845469E+04 E0= -.15845344E+04 EK= 0.59101E+02 SP= 0.52E+02 SK= 0.55E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158378594460E+04 0.76091E+00 -0.15429E+00 2420 0.881E-01 0.622E-01
RMM: 2 -0.158383931568E+04 -0.53371E-01 -0.42270E-01 2924 0.334E-01 0.719E-01
RMM: 3 -0.158431354791E+04 -0.47423E+00 -0.78675E-02 2578 0.154E-01 0.422E+00
RMM: 4 -0.158397701679E+04 0.33653E+00 -0.45956E-02 2470 0.122E-01 0.295E+00
RMM: 5 -0.158397684175E+04 0.17504E-03 -0.24296E-02 2504 0.930E-02 0.219E+00
RMM: 6 -0.158384308129E+04 0.13376E+00 -0.10837E-02 2520 0.594E-02 0.665E-01
RMM: 7 -0.158383593913E+04 0.71422E-02 -0.67238E-03 2545 0.457E-02 0.421E-01
RMM: 8 -0.158384199846E+04 -0.60593E-02 -0.46179E-03 2550 0.345E-02 0.660E-01
RMM: 9 -0.158383050741E+04 0.11491E-01 -0.22935E-03 2500 0.285E-02 0.246E-01
RMM: 10 -0.158383035003E+04 0.15738E-03 -0.12429E-03 2491 0.222E-02 0.177E-01
RMM: 11 -0.158383074252E+04 -0.39250E-03 -0.85407E-04 2498 0.183E-02 0.162E-01
RMM: 12 -0.158382999671E+04 0.74581E-03 -0.40714E-04 2473 0.130E-02 0.803E-02
RMM: 13 -0.158382986119E+04 0.13553E-03 -0.12262E-04 2322 0.731E-03 0.502E-02
RMM: 14 -0.158382983525E+04 0.25939E-04 -0.50738E-05 1851 0.419E-03 0.314E-02
RMM: 15 -0.158382982757E+04 0.76805E-05 -0.18106E-05 1435 0.266E-03
957 T= 1562. E= -.14730970E+04 F= -.15838298E+04 E0= -.15838158E+04 EK= 0.57942E+02 SP= 0.53E+02 SK= 0.77E-01
Information: wavefunction orthogonal band 1208 0.8673
Information: wavefunction orthogonal band 1210 0.8935
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158309069087E+04 0.73914E+00 -0.15419E+00 2420 0.883E-01 0.633E-01
RMM: 2 -0.158314601342E+04 -0.55323E-01 -0.41382E-01 2907 0.336E-01 0.930E-01
RMM: 3 -0.158354827140E+04 -0.40226E+00 -0.77502E-02 2597 0.153E-01 0.447E+00
RMM: 4 -0.158318112974E+04 0.36714E+00 -0.29650E-02 2446 0.107E-01 0.157E+00
RMM: 5 -0.158320060835E+04 -0.19479E-01 -0.15369E-02 2572 0.696E-02 0.168E+00
RMM: 6 -0.158313534312E+04 0.65265E-01 -0.66978E-03 2460 0.511E-02 0.363E-01
RMM: 7 -0.158314130662E+04 -0.59635E-02 -0.35671E-03 2556 0.347E-02 0.395E-01
RMM: 8 -0.158314087559E+04 0.43103E-03 -0.30949E-03 2617 0.261E-02 0.412E-01
RMM: 9 -0.158313729852E+04 0.35771E-02 -0.16298E-03 2530 0.234E-02 0.318E-01
RMM: 10 -0.158313771010E+04 -0.41158E-03 -0.16541E-03 2646 0.207E-02 0.347E-01
RMM: 11 -0.158313500384E+04 0.27063E-02 -0.10266E-03 2553 0.187E-02 0.213E-01
RMM: 12 -0.158313455061E+04 0.45323E-03 -0.40486E-04 2456 0.132E-02 0.991E-02
RMM: 13 -0.158313432847E+04 0.22214E-03 -0.12708E-04 2306 0.763E-03 0.409E-02
RMM: 14 -0.158313431466E+04 0.13808E-04 -0.44479E-05 1778 0.404E-03 0.255E-02
RMM: 15 -0.158313431536E+04 -0.70712E-06 -0.16378E-05 1424 0.252E-03
958 T= 1530. E= -.14730884E+04 F= -.15831343E+04 E0= -.15831173E+04 EK= 0.56753E+02 SP= 0.53E+02 SK= 0.92E-01
Information: wavefunction orthogonal band 1202 0.8820
Information: wavefunction orthogonal band 1209 0.8560
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158251381544E+04 0.62050E+00 -0.14991E+00 2420 0.887E-01 0.642E-01
RMM: 2 -0.158256068884E+04 -0.46873E-01 -0.36953E-01 2887 0.332E-01 0.653E-01
RMM: 3 -0.158275658087E+04 -0.19589E+00 -0.84412E-02 2634 0.154E-01 0.210E+00
RMM: 4 -0.158295735852E+04 -0.20078E+00 -0.46370E-02 2495 0.115E-01 0.487E+00
RMM: 5 -0.158257386011E+04 0.38350E+00 -0.26213E-02 2502 0.967E-02 0.104E+00
RMM: 6 -0.158270821497E+04 -0.13435E+00 -0.16987E-02 2561 0.688E-02 0.246E+00
RMM: 7 -0.158255387011E+04 0.15434E+00 -0.93594E-03 2510 0.547E-02 0.407E-01
RMM: 8 -0.158255418667E+04 -0.31656E-03 -0.40815E-03 2528 0.398E-02 0.334E-01
RMM: 9 -0.158255703261E+04 -0.28459E-02 -0.22492E-03 2509 0.273E-02 0.363E-01
RMM: 10 -0.158255356224E+04 0.34704E-02 -0.14147E-03 2526 0.204E-02 0.294E-01
RMM: 11 -0.158255277106E+04 0.79119E-03 -0.12747E-03 2598 0.209E-02 0.228E-01
RMM: 12 -0.158255185705E+04 0.91401E-03 -0.56693E-04 2459 0.158E-02 0.798E-02
RMM: 13 -0.158255181086E+04 0.46188E-04 -0.17536E-04 2356 0.909E-03 0.560E-02
RMM: 14 -0.158255181515E+04 -0.42883E-05 -0.58883E-05 2002 0.454E-03
959 T= 1500. E= -.14730817E+04 F= -.15825518E+04 E0= -.15825316E+04 EK= 0.55657E+02 SP= 0.54E+02 SK= 0.97E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158212914330E+04 0.42267E+00 -0.14315E+00 2420 0.873E-01 0.638E-01
RMM: 2 -0.158216726944E+04 -0.38126E-01 -0.33771E-01 2864 0.323E-01 0.653E-01
RMM: 3 -0.158284022154E+04 -0.67295E+00 -0.83844E-02 2570 0.157E-01 0.559E+00
RMM: 4 -0.158225385975E+04 0.58636E+00 -0.44405E-02 2454 0.125E-01 0.150E+00
RMM: 5 -0.158232962201E+04 -0.75762E-01 -0.24406E-02 2571 0.866E-02 0.290E+00
RMM: 6 -0.158217080713E+04 0.15881E+00 -0.14729E-02 2509 0.678E-02 0.749E-01
RMM: 7 -0.158216582389E+04 0.49832E-02 -0.59106E-03 2478 0.491E-02 0.388E-01
RMM: 8 -0.158217602795E+04 -0.10204E-01 -0.34840E-03 2546 0.319E-02 0.477E-01
RMM: 9 -0.158216840778E+04 0.76202E-02 -0.26669E-03 2588 0.253E-02 0.346E-01
RMM: 10 -0.158216471130E+04 0.36965E-02 -0.16603E-03 2548 0.240E-02 0.198E-01
RMM: 11 -0.158216448412E+04 0.22717E-03 -0.98120E-04 2494 0.197E-02 0.181E-01
RMM: 12 -0.158216402811E+04 0.45601E-03 -0.47327E-04 2445 0.147E-02 0.986E-02
RMM: 13 -0.158216389087E+04 0.13725E-03 -0.15006E-04 2327 0.839E-03 0.635E-02
RMM: 14 -0.158216385295E+04 0.37918E-04 -0.50373E-05 1923 0.466E-03 0.362E-02
RMM: 15 -0.158216384329E+04 0.96618E-05 -0.20809E-05 1496 0.278E-03
960 T= 1476. E= -.14730871E+04 F= -.15821638E+04 E0= -.15821397E+04 EK= 0.54752E+02 SP= 0.54E+02 SK= 0.93E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158188605508E+04 0.27780E+00 -0.13659E+00 2420 0.844E-01 0.606E-01
RMM: 2 -0.158196774516E+04 -0.81690E-01 -0.34110E-01 2880 0.319E-01 0.151E+00
RMM: 3 -0.158206440728E+04 -0.96662E-01 -0.59788E-02 2622 0.137E-01 0.248E+00
RMM: 4 -0.158216526747E+04 -0.10086E+00 -0.36912E-02 2475 0.109E-01 0.390E+00
RMM: 5 -0.158198006342E+04 0.18520E+00 -0.20523E-02 2506 0.834E-02 0.138E+00
RMM: 6 -0.158194198381E+04 0.38080E-01 -0.97843E-03 2505 0.598E-02 0.667E-01
RMM: 7 -0.158192518949E+04 0.16794E-01 -0.39939E-03 2461 0.379E-02 0.392E-01
RMM: 8 -0.158193299320E+04 -0.78037E-02 -0.38804E-03 2579 0.319E-02 0.605E-01
RMM: 9 -0.158192227600E+04 0.10717E-01 -0.24305E-03 2553 0.274E-02 0.276E-01
RMM: 10 -0.158192144240E+04 0.83360E-03 -0.10711E-03 2456 0.215E-02 0.169E-01
RMM: 11 -0.158192137761E+04 0.64798E-04 -0.63932E-04 2435 0.170E-02 0.144E-01
RMM: 12 -0.158192128805E+04 0.89556E-04 -0.30553E-04 2427 0.119E-02 0.100E-01
RMM: 13 -0.158192114875E+04 0.13930E-03 -0.11608E-04 2308 0.735E-03 0.493E-02
RMM: 14 -0.158192113762E+04 0.11130E-04 -0.45553E-05 1795 0.399E-03 0.328E-02
RMM: 15 -0.158192112692E+04 0.10697E-04 -0.17208E-05 1428 0.255E-03 0.213E-02
RMM: 16 -0.158192112331E+04 0.36103E-05 -0.78802E-06 1368 0.176E-03
961 T= 1456. E= -.14730913E+04 F= -.15819211E+04 E0= -.15818915E+04 EK= 0.54022E+02 SP= 0.55E+02 SK= 0.82E-01
Information: wavefunction orthogonal band 1208 0.8972
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158175451315E+04 0.16661E+00 -0.14589E+00 2420 0.884E-01 0.634E-01
RMM: 2 -0.158190633523E+04 -0.15182E+00 -0.34646E-01 2858 0.329E-01 0.208E+00
RMM: 3 -0.158185777808E+04 0.48557E-01 -0.61571E-02 2646 0.139E-01 0.181E+00
RMM: 4 -0.158219214979E+04 -0.33437E+00 -0.51154E-02 2551 0.114E-01 0.360E+00
RMM: 5 -0.158188847508E+04 0.30367E+00 -0.24932E-02 2506 0.878E-02 0.217E+00
RMM: 6 -0.158179412763E+04 0.94347E-01 -0.14388E-02 2523 0.708E-02 0.541E-01
RMM: 7 -0.158179879863E+04 -0.46710E-02 -0.68238E-03 2562 0.450E-02 0.466E-01
RMM: 8 -0.158180345619E+04 -0.46576E-02 -0.53168E-03 2612 0.339E-02 0.623E-01
RMM: 9 -0.158179101737E+04 0.12439E-01 -0.24567E-03 2494 0.294E-02 0.246E-01
RMM: 10 -0.158179083883E+04 0.17854E-03 -0.15432E-03 2530 0.228E-02 0.181E-01
RMM: 11 -0.158179042714E+04 0.41169E-03 -0.92643E-04 2513 0.183E-02 0.190E-01
RMM: 12 -0.158178969331E+04 0.73383E-03 -0.40619E-04 2442 0.136E-02 0.783E-02
RMM: 13 -0.158178965242E+04 0.40887E-04 -0.13677E-04 2325 0.771E-03 0.638E-02
RMM: 14 -0.158178961649E+04 0.35936E-04 -0.51445E-05 1888 0.454E-03 0.340E-02
RMM: 15 -0.158178960918E+04 0.73088E-05 -0.25753E-05 1578 0.304E-03
962 T= 1441. E= -.14730832E+04 F= -.15817896E+04 E0= -.15817562E+04 EK= 0.53461E+02 SP= 0.55E+02 SK= 0.66E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158185220069E+04 -0.62584E-01 -0.16134E+00 2420 0.937E-01 0.695E-01
RMM: 2 -0.158190538850E+04 -0.53188E-01 -0.36994E-01 2876 0.340E-01 0.958E-01
RMM: 3 -0.158236868866E+04 -0.46330E+00 -0.79879E-02 2608 0.154E-01 0.487E+00
RMM: 4 -0.158206317130E+04 0.30552E+00 -0.45324E-02 2455 0.124E-01 0.247E+00
RMM: 5 -0.158199853427E+04 0.64637E-01 -0.21774E-02 2499 0.866E-02 0.191E+00
RMM: 6 -0.158190759394E+04 0.90940E-01 -0.12769E-02 2603 0.590E-02 0.709E-01
RMM: 7 -0.158189531862E+04 0.12275E-01 -0.63448E-03 2495 0.465E-02 0.428E-01
RMM: 8 -0.158190406439E+04 -0.87458E-02 -0.46542E-03 2564 0.351E-02 0.598E-01
RMM: 9 -0.158189284022E+04 0.11224E-01 -0.27994E-03 2540 0.289E-02 0.375E-01
RMM: 10 -0.158189116597E+04 0.16743E-02 -0.18131E-03 2538 0.260E-02 0.226E-01
RMM: 11 -0.158189167023E+04 -0.50426E-03 -0.12429E-03 2516 0.223E-02 0.226E-01
RMM: 12 -0.158189069119E+04 0.97904E-03 -0.58409E-04 2459 0.163E-02 0.122E-01
RMM: 13 -0.158189050256E+04 0.18863E-03 -0.18526E-04 2318 0.949E-03 0.563E-02
RMM: 14 -0.158189049048E+04 0.12084E-04 -0.55278E-05 1990 0.476E-03 0.383E-02
RMM: 15 -0.158189047442E+04 0.16063E-04 -0.25816E-05 1570 0.301E-03 0.205E-02
RMM: 16 -0.158189047312E+04 0.12903E-05 -0.10877E-05 1371 0.204E-03
963 T= 1434. E= -.14730710E+04 F= -.15818905E+04 E0= -.15818572E+04 EK= 0.53191E+02 SP= 0.56E+02 SK= 0.50E-01
Information: wavefunction orthogonal band 1210 0.8882
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158230714178E+04 -0.41667E+00 -0.15480E+00 2420 0.913E-01 0.650E-01
RMM: 2 -0.158238716685E+04 -0.80025E-01 -0.38660E-01 2889 0.334E-01 0.881E-01
RMM: 3 -0.158278040378E+04 -0.39324E+00 -0.80602E-02 2642 0.150E-01 0.430E+00
RMM: 4 -0.158249339933E+04 0.28700E+00 -0.47500E-02 2482 0.122E-01 0.227E+00
RMM: 5 -0.158241329477E+04 0.80105E-01 -0.22547E-02 2477 0.936E-02 0.165E+00
RMM: 6 -0.158238629732E+04 0.26997E-01 -0.11274E-02 2542 0.556E-02 0.131E+00
RMM: 7 -0.158234908964E+04 0.37208E-01 -0.63313E-03 2499 0.469E-02 0.399E-01
RMM: 8 -0.158235793666E+04 -0.88470E-02 -0.44826E-03 2581 0.349E-02 0.584E-01
RMM: 9 -0.158235041094E+04 0.75257E-02 -0.27797E-03 2552 0.279E-02 0.398E-01
RMM: 10 -0.158234755369E+04 0.28572E-02 -0.16972E-03 2526 0.254E-02 0.226E-01
RMM: 11 -0.158234852174E+04 -0.96805E-03 -0.11661E-03 2541 0.207E-02 0.198E-01
RMM: 12 -0.158234710774E+04 0.14140E-02 -0.56020E-04 2490 0.144E-02 0.106E-01
RMM: 13 -0.158234693124E+04 0.17650E-03 -0.18701E-04 2374 0.927E-03 0.676E-02
RMM: 14 -0.158234688404E+04 0.47198E-04 -0.68120E-05 2166 0.531E-03 0.443E-02
RMM: 15 -0.158234687144E+04 0.12594E-04 -0.37061E-05 1690 0.349E-03 0.324E-02
RMM: 16 -0.158234686048E+04 0.10966E-04 -0.17018E-05 1419 0.261E-03 0.206E-02
RMM: 17 -0.158234685667E+04 0.38059E-05 -0.97380E-06 1371 0.199E-03
964 T= 1437. E= -.14730835E+04 F= -.15823469E+04 E0= -.15823169E+04 EK= 0.53311E+02 SP= 0.56E+02 SK= 0.35E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158297687478E+04 -0.63001E+00 -0.15335E+00 2420 0.898E-01 0.709E-01
RMM: 2 -0.158305210344E+04 -0.75229E-01 -0.39465E-01 2909 0.333E-01 0.110E+00
RMM: 3 -0.158340495687E+04 -0.35285E+00 -0.78824E-02 2624 0.152E-01 0.401E+00
RMM: 4 -0.158320533119E+04 0.19963E+00 -0.54042E-02 2485 0.131E-01 0.313E+00
RMM: 5 -0.158329591000E+04 -0.90579E-01 -0.33645E-02 2527 0.102E-01 0.355E+00
RMM: 6 -0.158302730816E+04 0.26860E+00 -0.15329E-02 2491 0.743E-02 0.568E-01
RMM: 7 -0.158304075452E+04 -0.13446E-01 -0.87763E-03 2584 0.503E-02 0.603E-01
RMM: 8 -0.158302406826E+04 0.16686E-01 -0.46089E-03 2518 0.352E-02 0.493E-01
RMM: 9 -0.158301983947E+04 0.42288E-02 -0.21913E-03 2497 0.283E-02 0.266E-01
RMM: 10 -0.158301975876E+04 0.80706E-04 -0.14326E-03 2494 0.230E-02 0.270E-01
RMM: 11 -0.158301924657E+04 0.51219E-03 -0.99770E-04 2524 0.197E-02 0.169E-01
RMM: 12 -0.158301876749E+04 0.47908E-03 -0.49078E-04 2462 0.144E-02 0.137E-01
RMM: 13 -0.158301855439E+04 0.21309E-03 -0.19771E-04 2355 0.945E-03 0.682E-02
RMM: 14 -0.158301851731E+04 0.37084E-04 -0.80052E-05 2283 0.585E-03 0.438E-02
RMM: 15 -0.158301850572E+04 0.11594E-04 -0.40702E-05 1718 0.368E-03 0.313E-02
RMM: 16 -0.158301849413E+04 0.11585E-04 -0.19793E-05 1456 0.270E-03 0.192E-02
RMM: 17 -0.158301848967E+04 0.44613E-05 -0.94038E-06 1371 0.194E-03
965 T= 1447. E= -.14731098E+04 F= -.15830185E+04 E0= -.15829922E+04 EK= 0.53686E+02 SP= 0.56E+02 SK= 0.24E-01
Information: wavefunction orthogonal band 1209 0.8875
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158358878903E+04 -0.57029E+00 -0.15848E+00 2420 0.928E-01 0.779E-01
RMM: 2 -0.158363482503E+04 -0.46036E-01 -0.38340E-01 2879 0.337E-01 0.742E-01
RMM: 3 -0.158472671802E+04 -0.10919E+01 -0.11397E-01 2554 0.182E-01 0.666E+00
RMM: 4 -0.158369816466E+04 0.10286E+01 -0.56156E-02 2449 0.145E-01 0.206E+00
RMM: 5 -0.158374466042E+04 -0.46496E-01 -0.24807E-02 2565 0.917E-02 0.246E+00
RMM: 6 -0.158365131755E+04 0.93343E-01 -0.13198E-02 2512 0.656E-02 0.657E-01
RMM: 7 -0.158364030956E+04 0.11008E-01 -0.67221E-03 2534 0.449E-02 0.579E-01
RMM: 8 -0.158362971052E+04 0.10599E-01 -0.29777E-03 2450 0.335E-02 0.314E-01
RMM: 9 -0.158362926669E+04 0.44382E-03 -0.15085E-03 2455 0.251E-02 0.261E-01
RMM: 10 -0.158363121452E+04 -0.19478E-02 -0.15773E-03 2586 0.222E-02 0.341E-01
RMM: 11 -0.158363159193E+04 -0.37741E-03 -0.14574E-03 2651 0.195E-02 0.260E-01
RMM: 12 -0.158362911507E+04 0.24769E-02 -0.83653E-04 2593 0.158E-02 0.127E-01
RMM: 13 -0.158362862979E+04 0.48528E-03 -0.25246E-04 2396 0.105E-02 0.755E-02
RMM: 14 -0.158362859242E+04 0.37370E-04 -0.80892E-05 2227 0.586E-03 0.527E-02
RMM: 15 -0.158362856147E+04 0.30952E-04 -0.32246E-05 1672 0.368E-03 0.275E-02
RMM: 16 -0.158362856206E+04 -0.59651E-06 -0.15488E-05 1405 0.242E-03
966 T= 1457. E= -.14731158E+04 F= -.15836286E+04 E0= -.15836046E+04 EK= 0.54065E+02 SP= 0.56E+02 SK= 0.17E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158409317274E+04 -0.46461E+00 -0.17558E+00 2420 0.979E-01 0.733E-01
RMM: 2 -0.158416957050E+04 -0.76398E-01 -0.42493E-01 2879 0.352E-01 0.926E-01
RMM: 3 -0.158474998576E+04 -0.58042E+00 -0.92522E-02 2589 0.163E-01 0.529E+00
RMM: 4 -0.158437237922E+04 0.37761E+00 -0.70370E-02 2523 0.144E-01 0.279E+00
RMM: 5 -0.158432225559E+04 0.50124E-01 -0.36074E-02 2506 0.112E-01 0.250E+00
RMM: 6 -0.158416691208E+04 0.15534E+00 -0.14033E-02 2535 0.661E-02 0.114E+00
RMM: 7 -0.158414488901E+04 0.22023E-01 -0.10139E-02 2546 0.558E-02 0.532E-01
RMM: 8 -0.158414724935E+04 -0.23603E-02 -0.58112E-03 2563 0.383E-02 0.614E-01
RMM: 9 -0.158413791209E+04 0.93373E-02 -0.24546E-03 2456 0.310E-02 0.301E-01
RMM: 10 -0.158413835409E+04 -0.44200E-03 -0.18808E-03 2540 0.255E-02 0.266E-01
RMM: 11 -0.158413780226E+04 0.55183E-03 -0.13695E-03 2550 0.224E-02 0.229E-01
RMM: 12 -0.158413713722E+04 0.66504E-03 -0.77997E-04 2497 0.181E-02 0.125E-01
RMM: 13 -0.158413687589E+04 0.26133E-03 -0.28269E-04 2410 0.115E-02 0.801E-02
RMM: 14 -0.158413684066E+04 0.35227E-04 -0.88696E-05 2298 0.621E-03 0.450E-02
RMM: 15 -0.158413680570E+04 0.34957E-04 -0.40080E-05 1741 0.387E-03 0.317E-02
RMM: 16 -0.158413680350E+04 0.22053E-05 -0.19223E-05 1473 0.265E-03
967 T= 1466. E= -.14731044E+04 F= -.15841368E+04 E0= -.15841132E+04 EK= 0.54396E+02 SP= 0.57E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 1204 0.8564
Information: wavefunction orthogonal band 1208 0.8827
Information: wavefunction orthogonal band 1210 0.8980
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158461632672E+04 -0.47952E+00 -0.16386E+00 2420 0.945E-01 0.710E-01
RMM: 2 -0.158471908055E+04 -0.10275E+00 -0.40399E-01 2895 0.341E-01 0.170E+00
RMM: 3 -0.158483875223E+04 -0.11967E+00 -0.67569E-02 2599 0.146E-01 0.302E+00
RMM: 4 -0.158475810780E+04 0.80644E-01 -0.34476E-02 2519 0.106E-01 0.150E+00
RMM: 5 -0.158479381830E+04 -0.35710E-01 -0.18342E-02 2558 0.722E-02 0.271E+00
RMM: 6 -0.158466347468E+04 0.13034E+00 -0.12587E-02 2530 0.623E-02 0.699E-01
RMM: 7 -0.158465985582E+04 0.36189E-02 -0.47663E-03 2469 0.446E-02 0.424E-01
RMM: 8 -0.158466051582E+04 -0.66000E-03 -0.24491E-03 2472 0.304E-02 0.348E-01
RMM: 9 -0.158466062418E+04 -0.10836E-03 -0.21833E-03 2587 0.260E-02 0.288E-01
RMM: 10 -0.158466746290E+04 -0.68387E-02 -0.26719E-03 2727 0.254E-02 0.433E-01
RMM: 11 -0.158465937719E+04 0.80857E-02 -0.16889E-03 2648 0.206E-02 0.217E-01
RMM: 12 -0.158465800942E+04 0.13678E-02 -0.61318E-04 2476 0.160E-02 0.113E-01
RMM: 13 -0.158465790277E+04 0.10665E-03 -0.20472E-04 2332 0.945E-03 0.647E-02
RMM: 14 -0.158465785971E+04 0.43054E-04 -0.65624E-05 2103 0.492E-03 0.430E-02
RMM: 15 -0.158465783282E+04 0.26888E-04 -0.28126E-05 1636 0.322E-03 0.238E-02
RMM: 16 -0.158465782930E+04 0.35253E-05 -0.11134E-05 1371 0.216E-03
968 T= 1476. E= -.14731176E+04 F= -.15846578E+04 E0= -.15846322E+04 EK= 0.54744E+02 SP= 0.57E+02 SK= 0.84E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158502458880E+04 -0.36676E+00 -0.14632E+00 2420 0.886E-01 0.658E-01
RMM: 2 -0.158506978528E+04 -0.45196E-01 -0.37273E-01 2904 0.324E-01 0.797E-01
RMM: 3 -0.158565930854E+04 -0.58952E+00 -0.82557E-02 2553 0.158E-01 0.539E+00
RMM: 4 -0.158510643322E+04 0.55288E+00 -0.37260E-02 2449 0.117E-01 0.168E+00
RMM: 5 -0.158518028861E+04 -0.73855E-01 -0.18559E-02 2559 0.787E-02 0.219E+00
RMM: 6 -0.158508637317E+04 0.93915E-01 -0.10703E-02 2551 0.563E-02 0.744E-01
RMM: 7 -0.158506883566E+04 0.17538E-01 -0.51824E-03 2494 0.427E-02 0.485E-01
RMM: 8 -0.158508092278E+04 -0.12087E-01 -0.46138E-03 2593 0.336E-02 0.617E-01
RMM: 9 -0.158506487680E+04 0.16046E-01 -0.25841E-03 2548 0.275E-02 0.308E-01
RMM: 10 -0.158506414071E+04 0.73610E-03 -0.11946E-03 2489 0.216E-02 0.200E-01
RMM: 11 -0.158506421301E+04 -0.72303E-04 -0.97704E-04 2540 0.190E-02 0.217E-01
RMM: 12 -0.158506345493E+04 0.75808E-03 -0.52430E-04 2471 0.153E-02 0.864E-02
RMM: 13 -0.158506337157E+04 0.83365E-04 -0.17087E-04 2345 0.900E-03 0.536E-02
RMM: 14 -0.158506335545E+04 0.16121E-04 -0.55246E-05 1984 0.470E-03 0.407E-02
RMM: 15 -0.158506333973E+04 0.15718E-04 -0.24723E-05 1566 0.306E-03 0.239E-02
RMM: 16 -0.158506334140E+04 -0.16736E-05 -0.10302E-05 1372 0.206E-03
969 T= 1482. E= -.14731441E+04 F= -.15850633E+04 E0= -.15850332E+04 EK= 0.54984E+02 SP= 0.57E+02 SK= 0.64E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158500743128E+04 0.55908E-01 -0.16521E+00 2420 0.959E-01 0.747E-01
RMM: 2 -0.158504961040E+04 -0.42179E-01 -0.38795E-01 2882 0.338E-01 0.545E-01
RMM: 3 -0.158632342529E+04 -0.12738E+01 -0.12216E-01 2548 0.183E-01 0.702E+00
RMM: 4 -0.158517568189E+04 0.11477E+01 -0.63581E-02 2475 0.150E-01 0.238E+00
RMM: 5 -0.158518795414E+04 -0.12272E-01 -0.27798E-02 2506 0.100E-01 0.241E+00
RMM: 6 -0.158507577838E+04 0.11218E+00 -0.16980E-02 2582 0.674E-02 0.918E-01
RMM: 7 -0.158505307685E+04 0.22702E-01 -0.66605E-03 2457 0.522E-02 0.512E-01
RMM: 8 -0.158506318962E+04 -0.10113E-01 -0.53388E-03 2556 0.381E-02 0.725E-01
RMM: 9 -0.158504877637E+04 0.14413E-01 -0.27509E-03 2510 0.301E-02 0.285E-01
RMM: 10 -0.158504831609E+04 0.46028E-03 -0.13651E-03 2471 0.235E-02 0.264E-01
RMM: 11 -0.158504828472E+04 0.31369E-04 -0.10189E-03 2506 0.203E-02 0.226E-01
RMM: 12 -0.158504781389E+04 0.47084E-03 -0.59155E-04 2473 0.160E-02 0.113E-01
RMM: 13 -0.158504762388E+04 0.19000E-03 -0.21478E-04 2370 0.101E-02 0.601E-02
RMM: 14 -0.158504759206E+04 0.31818E-04 -0.85619E-05 2256 0.546E-03 0.376E-02
RMM: 15 -0.158504758647E+04 0.55928E-05 -0.34612E-05 1681 0.336E-03
970 T= 1478. E= -.14731513E+04 F= -.15850476E+04 E0= -.15850126E+04 EK= 0.54839E+02 SP= 0.57E+02 SK= 0.48E-02
Information: wavefunction orthogonal band 1209 0.8760
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158448259902E+04 0.56499E+00 -0.17677E+00 2420 0.997E-01 0.780E-01
RMM: 2 -0.158452377561E+04 -0.41177E-01 -0.39425E-01 2869 0.347E-01 0.555E-01
RMM: 3 -0.158523401711E+04 -0.71024E+00 -0.11477E-01 2578 0.183E-01 0.558E+00
RMM: 4 -0.158482966769E+04 0.40435E+00 -0.58892E-02 2480 0.137E-01 0.380E+00
RMM: 5 -0.158459584394E+04 0.23382E+00 -0.28881E-02 2500 0.105E-01 0.187E+00
RMM: 6 -0.158460263312E+04 -0.67892E-02 -0.18171E-02 2590 0.678E-02 0.157E+00
RMM: 7 -0.158453126044E+04 0.71373E-01 -0.10043E-02 2529 0.563E-02 0.504E-01
RMM: 8 -0.158453746847E+04 -0.62080E-02 -0.58483E-03 2535 0.410E-02 0.755E-01
RMM: 9 -0.158452485073E+04 0.12618E-01 -0.27902E-03 2480 0.327E-02 0.308E-01
RMM: 10 -0.158452546153E+04 -0.61080E-03 -0.20253E-03 2542 0.262E-02 0.275E-01
RMM: 11 -0.158452490648E+04 0.55505E-03 -0.14729E-03 2556 0.228E-02 0.217E-01
RMM: 12 -0.158452415885E+04 0.74763E-03 -0.82030E-04 2489 0.183E-02 0.170E-01
RMM: 13 -0.158452369357E+04 0.46529E-03 -0.30305E-04 2405 0.118E-02 0.840E-02
RMM: 14 -0.158452363802E+04 0.55551E-04 -0.10914E-04 2314 0.690E-03 0.517E-02
RMM: 15 -0.158452362124E+04 0.16777E-04 -0.45258E-05 1807 0.403E-03 0.328E-02
RMM: 16 -0.158452361329E+04 0.79548E-05 -0.20181E-05 1481 0.272E-03
971 T= 1462. E= -.14731309E+04 F= -.15845236E+04 E0= -.15844863E+04 EK= 0.54233E+02 SP= 0.57E+02 SK= 0.27E-02
Information: wavefunction orthogonal band 1209 0.8797
Information: wavefunction orthogonal band 1210 0.8918
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158372704864E+04 0.79657E+00 -0.16403E+00 2420 0.960E-01 0.746E-01
RMM: 2 -0.158402030535E+04 -0.29326E+00 -0.37357E-01 2838 0.341E-01 0.323E+00
RMM: 3 -0.158382123385E+04 0.19907E+00 -0.71884E-02 2562 0.153E-01 0.169E+00
RMM: 4 -0.158455254495E+04 -0.73131E+00 -0.67268E-02 2547 0.132E-01 0.577E+00
RMM: 5 -0.158378508889E+04 0.76746E+00 -0.32149E-02 2502 0.105E-01 0.103E+00
RMM: 6 -0.158378165057E+04 0.34383E-02 -0.16371E-02 2549 0.728E-02 0.704E-01
RMM: 7 -0.158377162439E+04 0.10026E-01 -0.52532E-03 2479 0.425E-02 0.471E-01
RMM: 8 -0.158378254278E+04 -0.10918E-01 -0.62059E-03 2633 0.365E-02 0.752E-01
RMM: 9 -0.158376622375E+04 0.16319E-01 -0.38141E-03 2567 0.342E-02 0.348E-01
RMM: 10 -0.158376560677E+04 0.61698E-03 -0.20487E-03 2534 0.270E-02 0.263E-01
RMM: 11 -0.158376464756E+04 0.95921E-03 -0.10202E-03 2471 0.207E-02 0.214E-01
RMM: 12 -0.158376415874E+04 0.48881E-03 -0.49948E-04 2443 0.151E-02 0.111E-01
RMM: 13 -0.158376399939E+04 0.15936E-03 -0.19569E-04 2351 0.924E-03 0.756E-02
RMM: 14 -0.158376395074E+04 0.48650E-04 -0.72198E-05 2169 0.542E-03 0.450E-02
RMM: 15 -0.158376393270E+04 0.18036E-04 -0.34732E-05 1680 0.364E-03 0.289E-02
RMM: 16 -0.158376392744E+04 0.52569E-05 -0.20223E-05 1473 0.258E-03
972 T= 1440. E= -.14731001E+04 F= -.15837639E+04 E0= -.15837257E+04 EK= 0.53437E+02 SP= 0.57E+02 SK= 0.65E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158312379650E+04 0.64014E+00 -0.15400E+00 2420 0.926E-01 0.724E-01
RMM: 2 -0.158334727494E+04 -0.22348E+00 -0.36381E-01 2862 0.332E-01 0.301E+00
RMM: 3 -0.158323868902E+04 0.10859E+00 -0.69471E-02 2538 0.152E-01 0.199E+00
RMM: 4 -0.158333884327E+04 -0.10015E+00 -0.42797E-02 2557 0.113E-01 0.312E+00
RMM: 5 -0.158326823285E+04 0.70610E-01 -0.22123E-02 2505 0.828E-02 0.176E+00
RMM: 6 -0.158317855442E+04 0.89678E-01 -0.11746E-02 2564 0.612E-02 0.781E-01
RMM: 7 -0.158316448082E+04 0.14074E-01 -0.49967E-03 2472 0.426E-02 0.452E-01
RMM: 8 -0.158318163367E+04 -0.17153E-01 -0.58915E-03 2641 0.369E-02 0.632E-01
RMM: 9 -0.158316376667E+04 0.17867E-01 -0.40513E-03 2624 0.319E-02 0.328E-01
RMM: 10 -0.158316091956E+04 0.28471E-02 -0.18144E-03 2511 0.260E-02 0.221E-01
RMM: 11 -0.158316076929E+04 0.15028E-03 -0.93092E-04 2471 0.196E-02 0.200E-01
RMM: 12 -0.158316018156E+04 0.58773E-03 -0.42574E-04 2432 0.140E-02 0.104E-01
RMM: 13 -0.158316006102E+04 0.12054E-03 -0.15426E-04 2320 0.852E-03 0.594E-02
RMM: 14 -0.158316003433E+04 0.26690E-04 -0.50792E-05 1949 0.474E-03 0.339E-02
RMM: 15 -0.158316002512E+04 0.92087E-05 -0.24716E-05 1572 0.303E-03
973 T= 1424. E= -.14730820E+04 F= -.15831600E+04 E0= -.15831196E+04 EK= 0.52837E+02 SP= 0.57E+02 SK= 0.14E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158286322531E+04 0.29681E+00 -0.14556E+00 2420 0.900E-01 0.656E-01
RMM: 2 -0.158307733073E+04 -0.21411E+00 -0.35851E-01 2876 0.322E-01 0.232E+00
RMM: 3 -0.158298018720E+04 0.97144E-01 -0.64204E-02 2580 0.143E-01 0.228E+00
RMM: 4 -0.158312203445E+04 -0.14185E+00 -0.59704E-02 2602 0.121E-01 0.295E+00
RMM: 5 -0.158338600221E+04 -0.26397E+00 -0.47758E-02 2601 0.108E-01 0.353E+00
RMM: 6 -0.158291369213E+04 0.47231E+00 -0.22775E-02 2507 0.875E-02 0.750E-01
RMM: 7 -0.158290600102E+04 0.76911E-02 -0.11140E-02 2568 0.568E-02 0.456E-01
RMM: 8 -0.158291428112E+04 -0.82801E-02 -0.64534E-03 2559 0.396E-02 0.750E-01
RMM: 9 -0.158289991538E+04 0.14366E-01 -0.31342E-03 2489 0.337E-02 0.317E-01
RMM: 10 -0.158289939576E+04 0.51962E-03 -0.19709E-03 2529 0.257E-02 0.224E-01
RMM: 11 -0.158289907181E+04 0.32395E-03 -0.10100E-03 2476 0.199E-02 0.172E-01
RMM: 12 -0.158289831417E+04 0.75764E-03 -0.46343E-04 2446 0.142E-02 0.964E-02
RMM: 13 -0.158289822365E+04 0.90525E-04 -0.17660E-04 2330 0.898E-03 0.678E-02
RMM: 14 -0.158289818957E+04 0.34077E-04 -0.70433E-05 2184 0.534E-03 0.406E-02
RMM: 15 -0.158289817462E+04 0.14950E-04 -0.33839E-05 1669 0.343E-03 0.219E-02
RMM: 16 -0.158289817078E+04 0.38370E-05 -0.13883E-05 1389 0.226E-03
974 T= 1419. E= -.14730830E+04 F= -.15828982E+04 E0= -.15828537E+04 EK= 0.52625E+02 SP= 0.57E+02 SK= 0.31E-02
Information: wavefunction orthogonal band 1207 0.8959
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158287206276E+04 0.26112E-01 -0.13589E+00 2420 0.846E-01 0.600E-01
RMM: 2 -0.158298931223E+04 -0.11725E+00 -0.35353E-01 2890 0.312E-01 0.167E+00
RMM: 3 -0.158303951647E+04 -0.50204E-01 -0.59229E-02 2646 0.134E-01 0.240E+00
RMM: 4 -0.158300734168E+04 0.32175E-01 -0.39969E-02 2524 0.107E-01 0.263E+00
RMM: 5 -0.158332534786E+04 -0.31801E+00 -0.40769E-02 2617 0.100E-01 0.366E+00
RMM: 6 -0.158292190982E+04 0.40344E+00 -0.19689E-02 2527 0.782E-02 0.788E-01
RMM: 7 -0.158290931763E+04 0.12592E-01 -0.78951E-03 2508 0.528E-02 0.333E-01
RMM: 8 -0.158291000834E+04 -0.69072E-03 -0.35663E-03 2562 0.328E-02 0.314E-01
RMM: 9 -0.158291339005E+04 -0.33817E-02 -0.24902E-03 2550 0.267E-02 0.357E-01
RMM: 10 -0.158290969223E+04 0.36978E-02 -0.16065E-03 2548 0.211E-02 0.309E-01
RMM: 11 -0.158290840402E+04 0.12882E-02 -0.10647E-03 2547 0.196E-02 0.186E-01
RMM: 12 -0.158290763829E+04 0.76574E-03 -0.43687E-04 2454 0.137E-02 0.740E-02
RMM: 13 -0.158290757889E+04 0.59400E-04 -0.14035E-04 2320 0.799E-03 0.592E-02
RMM: 14 -0.158290754412E+04 0.34768E-04 -0.52222E-05 1945 0.470E-03 0.376E-02
RMM: 15 -0.158290753256E+04 0.11560E-04 -0.25313E-05 1567 0.305E-03 0.225E-02
RMM: 16 -0.158290752763E+04 0.49289E-05 -0.97947E-06 1372 0.200E-03
975 T= 1422. E= -.14730907E+04 F= -.15829075E+04 E0= -.15828571E+04 EK= 0.52749E+02 SP= 0.57E+02 SK= 0.99E-02
Information: wavefunction orthogonal band 1208 0.8890
Information: wavefunction orthogonal band 1210 0.8631
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158298746542E+04 -0.79933E-01 -0.13029E+00 2420 0.816E-01 0.585E-01
RMM: 2 -0.158305011118E+04 -0.62646E-01 -0.33141E-01 2904 0.304E-01 0.113E+00
RMM: 3 -0.158318238848E+04 -0.13228E+00 -0.54814E-02 2613 0.130E-01 0.282E+00
RMM: 4 -0.158312233537E+04 0.60053E-01 -0.27777E-02 2514 0.957E-02 0.158E+00
RMM: 5 -0.158312910049E+04 -0.67651E-02 -0.13486E-02 2504 0.666E-02 0.217E+00
RMM: 6 -0.158302857875E+04 0.10052E+00 -0.78647E-03 2512 0.502E-02 0.500E-01
RMM: 7 -0.158303266858E+04 -0.40898E-02 -0.50295E-03 2564 0.394E-02 0.512E-01
RMM: 8 -0.158302821260E+04 0.44560E-02 -0.36521E-03 2581 0.308E-02 0.547E-01
RMM: 9 -0.158302249289E+04 0.57197E-02 -0.17920E-03 2496 0.263E-02 0.232E-01
RMM: 10 -0.158302223851E+04 0.25438E-03 -0.13031E-03 2528 0.224E-02 0.217E-01
RMM: 11 -0.158302208653E+04 0.15198E-03 -0.75594E-04 2487 0.176E-02 0.181E-01
RMM: 12 -0.158302158064E+04 0.50589E-03 -0.32078E-04 2423 0.121E-02 0.780E-02
RMM: 13 -0.158302149728E+04 0.83361E-04 -0.10522E-04 2306 0.696E-03 0.441E-02
RMM: 14 -0.158302148455E+04 0.12728E-04 -0.39516E-05 1713 0.385E-03 0.260E-02
RMM: 15 -0.158302147918E+04 0.53726E-05 -0.14819E-05 1399 0.239E-03
976 T= 1430. E= -.14730895E+04 F= -.15830215E+04 E0= -.15829639E+04 EK= 0.53055E+02 SP= 0.57E+02 SK= 0.20E-01
Information: wavefunction orthogonal band 1205 0.8986
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158314623372E+04 -0.12475E+00 -0.13219E+00 2420 0.834E-01 0.625E-01
RMM: 2 -0.158326022379E+04 -0.11399E+00 -0.31799E-01 2885 0.307E-01 0.187E+00
RMM: 3 -0.158327420650E+04 -0.13983E-01 -0.55703E-02 2608 0.132E-01 0.231E+00
RMM: 4 -0.158352272932E+04 -0.24852E+00 -0.43342E-02 2581 0.109E-01 0.343E+00
RMM: 5 -0.158328617049E+04 0.23656E+00 -0.21754E-02 2483 0.838E-02 0.184E+00
RMM: 6 -0.158318618098E+04 0.99990E-01 -0.12418E-02 2525 0.635E-02 0.557E-01
RMM: 7 -0.158318188111E+04 0.42999E-02 -0.41137E-03 2487 0.397E-02 0.426E-01
RMM: 8 -0.158319215946E+04 -0.10278E-01 -0.42272E-03 2582 0.342E-02 0.657E-01
RMM: 9 -0.158317947493E+04 0.12685E-01 -0.24475E-03 2539 0.277E-02 0.287E-01
RMM: 10 -0.158317901143E+04 0.46350E-03 -0.12973E-03 2485 0.233E-02 0.200E-01
RMM: 11 -0.158317893954E+04 0.71891E-04 -0.82574E-04 2480 0.185E-02 0.192E-01
RMM: 12 -0.158317867708E+04 0.26246E-03 -0.35806E-04 2424 0.130E-02 0.117E-01
RMM: 13 -0.158317848684E+04 0.19025E-03 -0.13431E-04 2316 0.791E-03 0.507E-02
RMM: 14 -0.158317845974E+04 0.27094E-04 -0.53652E-05 1898 0.439E-03 0.286E-02
RMM: 15 -0.158317845424E+04 0.55045E-05 -0.21114E-05 1515 0.279E-03
977 T= 1441. E= -.14730831E+04 F= -.15831785E+04 E0= -.15831161E+04 EK= 0.53472E+02 SP= 0.57E+02 SK= 0.31E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158340210476E+04 -0.22365E+00 -0.12979E+00 2420 0.826E-01 0.620E-01
RMM: 2 -0.158363059961E+04 -0.22849E+00 -0.33280E-01 2884 0.308E-01 0.272E+00
RMM: 3 -0.158347400868E+04 0.15659E+00 -0.56792E-02 2599 0.135E-01 0.157E+00
RMM: 4 -0.158364872662E+04 -0.17472E+00 -0.51807E-02 2638 0.110E-01 0.193E+00
RMM: 5 -0.158362358967E+04 0.25137E-01 -0.25936E-02 2510 0.852E-02 0.287E+00
RMM: 6 -0.158343870580E+04 0.18488E+00 -0.98366E-03 2463 0.590E-02 0.549E-01
RMM: 7 -0.158344177505E+04 -0.30693E-02 -0.63517E-03 2572 0.448E-02 0.511E-01
RMM: 8 -0.158344421571E+04 -0.24407E-02 -0.46433E-03 2597 0.339E-02 0.561E-01
RMM: 9 -0.158343761320E+04 0.66025E-02 -0.27260E-03 2540 0.294E-02 0.302E-01
RMM: 10 -0.158343586202E+04 0.17512E-02 -0.13122E-03 2475 0.233E-02 0.201E-01
RMM: 11 -0.158343578134E+04 0.80677E-04 -0.73566E-04 2465 0.176E-02 0.174E-01
RMM: 12 -0.158343542638E+04 0.35496E-03 -0.34061E-04 2416 0.126E-02 0.806E-02
RMM: 13 -0.158343532790E+04 0.98480E-04 -0.11361E-04 2311 0.729E-03 0.515E-02
RMM: 14 -0.158343531533E+04 0.12570E-04 -0.44096E-05 1805 0.409E-03 0.318E-02
RMM: 15 -0.158343529924E+04 0.16088E-04 -0.24375E-05 1562 0.287E-03 0.196E-02
RMM: 16 -0.158343530038E+04 -0.11347E-05 -0.92354E-06 1372 0.187E-03
978 T= 1456. E= -.14730893E+04 F= -.15834353E+04 E0= -.15833738E+04 EK= 0.54030E+02 SP= 0.56E+02 SK= 0.42E-01
Information: wavefunction orthogonal band 1210 0.8901
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158370028600E+04 -0.26499E+00 -0.12697E+00 2420 0.804E-01 0.591E-01
RMM: 2 -0.158378962078E+04 -0.89335E-01 -0.34292E-01 2906 0.304E-01 0.121E+00
RMM: 3 -0.158389340687E+04 -0.10379E+00 -0.56676E-02 2632 0.130E-01 0.282E+00
RMM: 4 -0.158389966288E+04 -0.62560E-02 -0.47244E-02 2557 0.112E-01 0.184E+00
RMM: 5 -0.158392246773E+04 -0.22805E-01 -0.25604E-02 2509 0.888E-02 0.295E+00
RMM: 6 -0.158374564044E+04 0.17683E+00 -0.98773E-03 2457 0.589E-02 0.715E-01
RMM: 7 -0.158373632914E+04 0.93113E-02 -0.56900E-03 2531 0.455E-02 0.284E-01
RMM: 8 -0.158374319755E+04 -0.68684E-02 -0.32931E-03 2550 0.306E-02 0.530E-01
RMM: 9 -0.158373628134E+04 0.69162E-02 -0.17649E-03 2498 0.239E-02 0.266E-01
RMM: 10 -0.158373577348E+04 0.50786E-03 -0.10304E-03 2497 0.202E-02 0.222E-01
RMM: 11 -0.158373549343E+04 0.28006E-03 -0.73195E-04 2504 0.173E-02 0.175E-01
RMM: 12 -0.158373525494E+04 0.23848E-03 -0.35324E-04 2436 0.129E-02 0.849E-02
RMM: 13 -0.158373517962E+04 0.75317E-04 -0.13056E-04 2313 0.763E-03 0.632E-02
RMM: 14 -0.158373514234E+04 0.37288E-04 -0.48929E-05 1868 0.451E-03 0.243E-02
RMM: 15 -0.158373513748E+04 0.48569E-05 -0.21965E-05 1523 0.278E-03
979 T= 1473. E= -.14731081E+04 F= -.15837351E+04 E0= -.15836802E+04 EK= 0.54661E+02 SP= 0.56E+02 SK= 0.50E-01
Information: wavefunction orthogonal band 1200 0.8984
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158381712858E+04 -0.81986E-01 -0.12715E+00 2420 0.804E-01 0.608E-01
RMM: 2 -0.158397396296E+04 -0.15683E+00 -0.34221E-01 2903 0.305E-01 0.197E+00
RMM: 3 -0.158392533639E+04 0.48627E-01 -0.55798E-02 2618 0.131E-01 0.188E+00
RMM: 4 -0.158402531913E+04 -0.99983E-01 -0.48167E-02 2521 0.114E-01 0.314E+00
RMM: 5 -0.158412268777E+04 -0.97369E-01 -0.33254E-02 2562 0.960E-02 0.304E+00
RMM: 6 -0.158387470495E+04 0.24798E+00 -0.16427E-02 2512 0.741E-02 0.881E-01
RMM: 7 -0.158385868286E+04 0.16022E-01 -0.71855E-03 2499 0.509E-02 0.417E-01
RMM: 8 -0.158385859699E+04 0.85872E-04 -0.46789E-03 2603 0.326E-02 0.476E-01
RMM: 9 -0.158385214625E+04 0.64507E-02 -0.20517E-03 2459 0.270E-02 0.229E-01
RMM: 10 -0.158385190729E+04 0.23896E-03 -0.10868E-03 2479 0.210E-02 0.199E-01
RMM: 11 -0.158385154762E+04 0.35967E-03 -0.62019E-04 2441 0.166E-02 0.126E-01
RMM: 12 -0.158385140072E+04 0.14691E-03 -0.28384E-04 2418 0.117E-02 0.848E-02
RMM: 13 -0.158385135281E+04 0.47901E-04 -0.11824E-04 2344 0.693E-03 0.588E-02
RMM: 14 -0.158385132388E+04 0.28933E-04 -0.49988E-05 1881 0.448E-03 0.243E-02
RMM: 15 -0.158385131232E+04 0.11565E-04 -0.23128E-05 1540 0.278E-03 0.221E-02
RMM: 16 -0.158385131002E+04 0.23006E-05 -0.91350E-06 1371 0.187E-03
980 T= 1486. E= -.14731223E+04 F= -.15838513E+04 E0= -.15838042E+04 EK= 0.55140E+02 SP= 0.56E+02 SK= 0.55E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158356568184E+04 0.28563E+00 -0.13768E+00 2420 0.837E-01 0.624E-01
RMM: 2 -0.158365971540E+04 -0.94034E-01 -0.35409E-01 2895 0.317E-01 0.154E+00
RMM: 3 -0.158373349166E+04 -0.73776E-01 -0.58767E-02 2626 0.135E-01 0.260E+00
RMM: 4 -0.158369613790E+04 0.37354E-01 -0.32806E-02 2497 0.105E-01 0.152E+00
RMM: 5 -0.158363324168E+04 0.62896E-01 -0.12953E-02 2455 0.705E-02 0.127E+00
RMM: 6 -0.158362407632E+04 0.91654E-02 -0.68609E-03 2581 0.426E-02 0.991E-01
RMM: 7 -0.158361179305E+04 0.12283E-01 -0.47468E-03 2553 0.368E-02 0.442E-01
RMM: 8 -0.158361042101E+04 0.13720E-02 -0.35314E-03 2604 0.299E-02 0.500E-01
RMM: 9 -0.158360341332E+04 0.70077E-02 -0.18878E-03 2509 0.259E-02 0.263E-01
RMM: 10 -0.158360335367E+04 0.59654E-04 -0.12551E-03 2515 0.225E-02 0.249E-01
RMM: 11 -0.158360310785E+04 0.24582E-03 -0.76044E-04 2491 0.177E-02 0.181E-01
RMM: 12 -0.158360261702E+04 0.49083E-03 -0.33559E-04 2451 0.122E-02 0.758E-02
RMM: 13 -0.158360249154E+04 0.12548E-03 -0.11353E-04 2323 0.710E-03 0.467E-02
RMM: 14 -0.158360245636E+04 0.35176E-04 -0.44314E-05 1796 0.406E-03 0.254E-02
RMM: 15 -0.158360244878E+04 0.75808E-05 -0.18645E-05 1451 0.263E-03
981 T= 1490. E= -.14731217E+04 F= -.15836024E+04 E0= -.15835584E+04 EK= 0.55283E+02 SP= 0.55E+02 SK= 0.58E-01
Information: wavefunction orthogonal band 1207 0.8980
Information: wavefunction orthogonal band 1208 0.8943
Information: wavefunction orthogonal band 1210 0.8973
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158298698973E+04 0.61547E+00 -0.13705E+00 2420 0.843E-01 0.589E-01
RMM: 2 -0.158305627974E+04 -0.69290E-01 -0.33590E-01 2886 0.317E-01 0.112E+00
RMM: 3 -0.158322052970E+04 -0.16425E+00 -0.61526E-02 2657 0.135E-01 0.314E+00
RMM: 4 -0.158314791647E+04 0.72613E-01 -0.35235E-02 2488 0.107E-01 0.176E+00
RMM: 5 -0.158303449905E+04 0.11342E+00 -0.13879E-02 2450 0.739E-02 0.842E-01
RMM: 6 -0.158305785226E+04 -0.23353E-01 -0.80083E-03 2646 0.423E-02 0.118E+00
RMM: 7 -0.158302377952E+04 0.34073E-01 -0.38240E-03 2474 0.368E-02 0.366E-01
RMM: 8 -0.158302435840E+04 -0.57889E-03 -0.19018E-03 2454 0.279E-02 0.341E-01
RMM: 9 -0.158302658235E+04 -0.22240E-02 -0.19251E-03 2596 0.231E-02 0.404E-01
RMM: 10 -0.158302444135E+04 0.21410E-02 -0.16281E-03 2619 0.221E-02 0.262E-01
RMM: 11 -0.158302262277E+04 0.18186E-02 -0.79104E-04 2500 0.178E-02 0.160E-01
RMM: 12 -0.158302232687E+04 0.29591E-03 -0.29790E-04 2418 0.120E-02 0.855E-02
RMM: 13 -0.158302228757E+04 0.39300E-04 -0.10253E-04 2309 0.665E-03 0.616E-02
RMM: 14 -0.158302223451E+04 0.53053E-04 -0.42329E-05 1811 0.414E-03 0.329E-02
RMM: 15 -0.158302222348E+04 0.11030E-04 -0.19900E-05 1478 0.271E-03 0.226E-02
RMM: 16 -0.158302221986E+04 0.36176E-05 -0.96632E-06 1371 0.193E-03
982 T= 1486. E= -.14731010E+04 F= -.15830222E+04 E0= -.15829749E+04 EK= 0.55124E+02 SP= 0.55E+02 SK= 0.61E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158234787736E+04 0.67435E+00 -0.13953E+00 2420 0.841E-01 0.562E-01
RMM: 2 -0.158239547017E+04 -0.47593E-01 -0.35394E-01 2891 0.320E-01 0.690E-01
RMM: 3 -0.158275434280E+04 -0.35887E+00 -0.66077E-02 2652 0.139E-01 0.371E+00
RMM: 4 -0.158245232363E+04 0.30202E+00 -0.35226E-02 2460 0.109E-01 0.155E+00
RMM: 5 -0.158248855303E+04 -0.36229E-01 -0.16611E-02 2502 0.760E-02 0.243E+00
RMM: 6 -0.158240860843E+04 0.79945E-01 -0.10213E-02 2519 0.560E-02 0.100E+00
RMM: 7 -0.158238877677E+04 0.19832E-01 -0.47551E-03 2483 0.434E-02 0.361E-01
RMM: 8 -0.158240251617E+04 -0.13739E-01 -0.46221E-03 2626 0.316E-02 0.593E-01
RMM: 9 -0.158238540880E+04 0.17107E-01 -0.25323E-03 2544 0.274E-02 0.225E-01
RMM: 10 -0.158238531746E+04 0.91341E-04 -0.12033E-03 2480 0.224E-02 0.208E-01
RMM: 11 -0.158238513684E+04 0.18062E-03 -0.80725E-04 2486 0.185E-02 0.181E-01
RMM: 12 -0.158238484854E+04 0.28830E-03 -0.36854E-04 2436 0.133E-02 0.829E-02
RMM: 13 -0.158238479831E+04 0.50239E-04 -0.13264E-04 2331 0.751E-03 0.621E-02
RMM: 14 -0.158238476324E+04 0.35066E-04 -0.50207E-05 1868 0.435E-03 0.371E-02
RMM: 15 -0.158238475172E+04 0.11518E-04 -0.21739E-05 1521 0.288E-03 0.219E-02
RMM: 16 -0.158238474844E+04 0.32821E-05 -0.95254E-06 1371 0.196E-03
983 T= 1481. E= -.14730748E+04 F= -.15823847E+04 E0= -.15823306E+04 EK= 0.54925E+02 SP= 0.54E+02 SK= 0.66E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158200205143E+04 0.38270E+00 -0.13685E+00 2420 0.831E-01 0.582E-01
RMM: 2 -0.158212563268E+04 -0.12358E+00 -0.36004E-01 2900 0.316E-01 0.184E+00
RMM: 3 -0.158210321107E+04 0.22422E-01 -0.56233E-02 2634 0.133E-01 0.182E+00
RMM: 4 -0.158216269441E+04 -0.59483E-01 -0.40918E-02 2621 0.101E-01 0.161E+00
RMM: 5 -0.158214966933E+04 0.13025E-01 -0.18914E-02 2485 0.739E-02 0.210E+00
RMM: 6 -0.158204869589E+04 0.10097E+00 -0.74203E-03 2489 0.483E-02 0.936E-01
RMM: 7 -0.158204121907E+04 0.74768E-02 -0.51357E-03 2551 0.425E-02 0.378E-01
RMM: 8 -0.158204680541E+04 -0.55863E-02 -0.34821E-03 2563 0.306E-02 0.589E-01
RMM: 9 -0.158203948887E+04 0.73165E-02 -0.23496E-03 2546 0.287E-02 0.232E-01
RMM: 10 -0.158203895313E+04 0.53574E-03 -0.11419E-03 2469 0.226E-02 0.167E-01
RMM: 11 -0.158203874208E+04 0.21105E-03 -0.55252E-04 2428 0.159E-02 0.125E-01
RMM: 12 -0.158203861952E+04 0.12255E-03 -0.22998E-04 2380 0.103E-02 0.947E-02
RMM: 13 -0.158203851562E+04 0.10391E-03 -0.81924E-05 2281 0.613E-03 0.415E-02
RMM: 14 -0.158203850322E+04 0.12398E-04 -0.31937E-05 1660 0.347E-03 0.249E-02
RMM: 15 -0.158203849829E+04 0.49259E-05 -0.12588E-05 1372 0.225E-03
984 T= 1483. E= -.14730634E+04 F= -.15820385E+04 E0= -.15819780E+04 EK= 0.55020E+02 SP= 0.54E+02 SK= 0.71E-01
Information: wavefunction orthogonal band 1210 0.8698
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158211448372E+04 -0.75981E-01 -0.12620E+00 2420 0.803E-01 0.569E-01
RMM: 2 -0.158215987576E+04 -0.45392E-01 -0.32743E-01 2906 0.299E-01 0.916E-01
RMM: 3 -0.158242565594E+04 -0.26578E+00 -0.59772E-02 2609 0.135E-01 0.358E+00
RMM: 4 -0.158217863562E+04 0.24702E+00 -0.26616E-02 2456 0.984E-02 0.134E+00
RMM: 5 -0.158215547161E+04 0.23164E-01 -0.10212E-02 2496 0.639E-02 0.661E-01
RMM: 6 -0.158219865625E+04 -0.43185E-01 -0.68100E-03 2601 0.419E-02 0.154E+00
RMM: 7 -0.158215817004E+04 0.40486E-01 -0.38312E-03 2523 0.327E-02 0.526E-01
RMM: 8 -0.158216014270E+04 -0.19727E-02 -0.38760E-03 2667 0.321E-02 0.566E-01
RMM: 9 -0.158214942220E+04 0.10721E-01 -0.21633E-03 2570 0.261E-02 0.261E-01
RMM: 10 -0.158214891001E+04 0.51218E-03 -0.10700E-03 2500 0.207E-02 0.204E-01
RMM: 11 -0.158214874801E+04 0.16201E-03 -0.68781E-04 2498 0.168E-02 0.164E-01
RMM: 12 -0.158214858141E+04 0.16660E-03 -0.32042E-04 2440 0.121E-02 0.114E-01
RMM: 13 -0.158214843919E+04 0.14222E-03 -0.11654E-04 2311 0.755E-03 0.518E-02
RMM: 14 -0.158214841608E+04 0.23102E-04 -0.41936E-05 1798 0.396E-03 0.331E-02
RMM: 15 -0.158214840089E+04 0.15198E-04 -0.15804E-05 1388 0.256E-03 0.212E-02
RMM: 16 -0.158214839566E+04 0.52219E-05 -0.69590E-06 1352 0.168E-03
985 T= 1498. E= -.14730781E+04 F= -.15821484E+04 E0= -.15820855E+04 EK= 0.55562E+02 SP= 0.53E+02 SK= 0.74E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158248374026E+04 -0.33534E+00 -0.12815E+00 2420 0.797E-01 0.587E-01
RMM: 2 -0.158252538426E+04 -0.41644E-01 -0.35644E-01 2917 0.302E-01 0.543E-01
RMM: 3 -0.158313588232E+04 -0.61050E+00 -0.78204E-02 2592 0.147E-01 0.503E+00
RMM: 4 -0.158264544520E+04 0.49044E+00 -0.42646E-02 2457 0.121E-01 0.236E+00
RMM: 5 -0.158265840850E+04 -0.12963E-01 -0.23390E-02 2507 0.914E-02 0.236E+00
RMM: 6 -0.158254140839E+04 0.11700E+00 -0.11633E-02 2569 0.578E-02 0.818E-01
RMM: 7 -0.158252216903E+04 0.19239E-01 -0.51114E-03 2471 0.451E-02 0.340E-01
RMM: 8 -0.158252462600E+04 -0.24570E-02 -0.22820E-03 2473 0.289E-02 0.415E-01
RMM: 9 -0.158252415610E+04 0.46990E-03 -0.16851E-03 2523 0.225E-02 0.352E-01
RMM: 10 -0.158252127281E+04 0.28833E-02 -0.11598E-03 2528 0.203E-02 0.196E-01
RMM: 11 -0.158252119918E+04 0.73626E-04 -0.69949E-04 2483 0.173E-02 0.140E-01
RMM: 12 -0.158252095918E+04 0.24000E-03 -0.37880E-04 2458 0.128E-02 0.943E-02
RMM: 13 -0.158252080980E+04 0.14938E-03 -0.11778E-04 2326 0.719E-03 0.568E-02
RMM: 14 -0.158252076452E+04 0.45285E-04 -0.48474E-05 1832 0.435E-03 0.307E-02
RMM: 15 -0.158252075973E+04 0.47884E-05 -0.21558E-05 1498 0.281E-03
986 T= 1519. E= -.14731042E+04 F= -.15825208E+04 E0= -.15824613E+04 EK= 0.56363E+02 SP= 0.53E+02 SK= 0.72E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158279328715E+04 -0.27252E+00 -0.14050E+00 2420 0.824E-01 0.617E-01
RMM: 2 -0.158283200390E+04 -0.38717E-01 -0.39739E-01 2925 0.316E-01 0.476E-01
RMM: 3 -0.158335272802E+04 -0.52072E+00 -0.81802E-02 2532 0.161E-01 0.540E+00
RMM: 4 -0.158291807673E+04 0.43465E+00 -0.38836E-02 2472 0.117E-01 0.161E+00
RMM: 5 -0.158287988325E+04 0.38193E-01 -0.17032E-02 2509 0.811E-02 0.150E+00
RMM: 6 -0.158287860487E+04 0.12784E-02 -0.87090E-03 2609 0.474E-02 0.128E+00
RMM: 7 -0.158283607557E+04 0.42529E-01 -0.50207E-03 2494 0.424E-02 0.412E-01
RMM: 8 -0.158284607675E+04 -0.10001E-01 -0.30732E-03 2543 0.307E-02 0.511E-01
RMM: 9 -0.158283633942E+04 0.97373E-02 -0.18277E-03 2526 0.223E-02 0.265E-01
RMM: 10 -0.158283494203E+04 0.13974E-02 -0.10692E-03 2493 0.208E-02 0.223E-01
RMM: 11 -0.158283463991E+04 0.30212E-03 -0.78487E-04 2498 0.182E-02 0.164E-01
RMM: 12 -0.158283447317E+04 0.16674E-03 -0.40808E-04 2460 0.137E-02 0.884E-02
RMM: 13 -0.158283435954E+04 0.11363E-03 -0.14241E-04 2337 0.789E-03 0.575E-02
RMM: 14 -0.158283431153E+04 0.48008E-04 -0.53136E-05 1927 0.447E-03 0.326E-02
RMM: 15 -0.158283429379E+04 0.17743E-04 -0.22483E-05 1524 0.293E-03 0.204E-02
RMM: 16 -0.158283429438E+04 -0.58861E-06 -0.95985E-06 1372 0.195E-03
987 T= 1540. E= -.14731074E+04 F= -.15828343E+04 E0= -.15827823E+04 EK= 0.57116E+02 SP= 0.53E+02 SK= 0.63E-01
Information: wavefunction orthogonal band 1204 0.8990
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158296809395E+04 -0.13380E+00 -0.14811E+00 2421 0.833E-01 0.572E-01
RMM: 2 -0.158303484358E+04 -0.66750E-01 -0.42543E-01 2929 0.326E-01 0.139E+00
RMM: 3 -0.158320977658E+04 -0.17493E+00 -0.63379E-02 2616 0.140E-01 0.323E+00
RMM: 4 -0.158325073212E+04 -0.40956E-01 -0.44754E-02 2576 0.107E-01 0.251E+00
RMM: 5 -0.158321307373E+04 0.37658E-01 -0.23868E-02 2501 0.870E-02 0.254E+00
RMM: 6 -0.158302610311E+04 0.18697E+00 -0.13018E-02 2510 0.643E-02 0.774E-01
RMM: 7 -0.158301704501E+04 0.90581E-02 -0.59205E-03 2498 0.471E-02 0.411E-01
RMM: 8 -0.158302191570E+04 -0.48707E-02 -0.41887E-03 2546 0.333E-02 0.667E-01
RMM: 9 -0.158301295092E+04 0.89648E-02 -0.20543E-03 2487 0.275E-02 0.240E-01
RMM: 10 -0.158301272621E+04 0.22470E-03 -0.10748E-03 2484 0.207E-02 0.200E-01
RMM: 11 -0.158301259263E+04 0.13358E-03 -0.74554E-04 2480 0.178E-02 0.149E-01
RMM: 12 -0.158301235931E+04 0.23332E-03 -0.35834E-04 2427 0.130E-02 0.776E-02
RMM: 13 -0.158301229511E+04 0.64197E-04 -0.13339E-04 2372 0.709E-03 0.581E-02
RMM: 14 -0.158301224633E+04 0.48786E-04 -0.48923E-05 1822 0.416E-03 0.254E-02
RMM: 15 -0.158301223968E+04 0.66502E-05 -0.18351E-05 1446 0.267E-03
988 T= 1556. E= -.14731014E+04 F= -.15830122E+04 E0= -.15829659E+04 EK= 0.57711E+02 SP= 0.52E+02 SK= 0.51E-01
Information: wavefunction orthogonal band 1202 0.8963
Information: wavefunction orthogonal band 1207 0.8966
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158309326107E+04 -0.81015E-01 -0.14341E+00 2421 0.821E-01 0.561E-01
RMM: 2 -0.158316246600E+04 -0.69205E-01 -0.42647E-01 2934 0.322E-01 0.114E+00
RMM: 3 -0.158331460058E+04 -0.15213E+00 -0.58104E-02 2623 0.134E-01 0.268E+00
RMM: 4 -0.158333233197E+04 -0.17731E-01 -0.39246E-02 2661 0.955E-02 0.199E+00
RMM: 5 -0.158321160369E+04 0.12073E+00 -0.15866E-02 2495 0.705E-02 0.210E+00
RMM: 6 -0.158315207395E+04 0.59530E-01 -0.13317E-02 2588 0.616E-02 0.762E-01
RMM: 7 -0.158313928488E+04 0.12789E-01 -0.53112E-03 2481 0.440E-02 0.358E-01
RMM: 8 -0.158314855815E+04 -0.92733E-02 -0.41841E-03 2591 0.329E-02 0.641E-01
RMM: 9 -0.158313952326E+04 0.90349E-02 -0.23796E-03 2538 0.266E-02 0.272E-01
RMM: 10 -0.158313838233E+04 0.11409E-02 -0.11693E-03 2498 0.210E-02 0.174E-01
RMM: 11 -0.158313854496E+04 -0.16263E-03 -0.86004E-04 2542 0.172E-02 0.169E-01
RMM: 12 -0.158313781570E+04 0.72927E-03 -0.36670E-04 2461 0.125E-02 0.932E-02
RMM: 13 -0.158313768090E+04 0.13480E-03 -0.11788E-04 2317 0.733E-03 0.446E-02
RMM: 14 -0.158313765004E+04 0.30863E-04 -0.45051E-05 1798 0.415E-03 0.342E-02
RMM: 15 -0.158313763882E+04 0.11215E-04 -0.17315E-05 1423 0.270E-03 0.164E-02
RMM: 16 -0.158313763917E+04 -0.34391E-06 -0.82048E-06 1371 0.173E-03
989 T= 1569. E= -.14730971E+04 F= -.15831376E+04 E0= -.15830928E+04 EK= 0.58202E+02 SP= 0.52E+02 SK= 0.36E-01
Information: wavefunction orthogonal band 1208 0.8903
Information: wavefunction orthogonal band 1210 0.8559
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158321851250E+04 -0.80874E-01 -0.13461E+00 2420 0.815E-01 0.591E-01
RMM: 2 -0.158342851114E+04 -0.21000E+00 -0.38342E-01 2910 0.314E-01 0.248E+00
RMM: 3 -0.158330077810E+04 0.12773E+00 -0.57561E-02 2629 0.134E-01 0.152E+00
RMM: 4 -0.158372453797E+04 -0.42376E+00 -0.49124E-02 2516 0.116E-01 0.483E+00
RMM: 5 -0.158336134126E+04 0.36320E+00 -0.32064E-02 2526 0.100E-01 0.211E+00
RMM: 6 -0.158326192862E+04 0.99413E-01 -0.13464E-02 2481 0.758E-02 0.509E-01
RMM: 7 -0.158326452938E+04 -0.26008E-02 -0.53472E-03 2565 0.413E-02 0.427E-01
RMM: 8 -0.158327336269E+04 -0.88333E-02 -0.45577E-03 2575 0.325E-02 0.595E-01
RMM: 9 -0.158325860726E+04 0.14755E-01 -0.25155E-03 2526 0.290E-02 0.279E-01
RMM: 10 -0.158325766776E+04 0.93950E-03 -0.11472E-03 2460 0.223E-02 0.182E-01
RMM: 11 -0.158325758669E+04 0.81071E-04 -0.66988E-04 2453 0.169E-02 0.147E-01
RMM: 12 -0.158325739475E+04 0.19194E-03 -0.27909E-04 2397 0.117E-02 0.821E-02
RMM: 13 -0.158325733083E+04 0.63922E-04 -0.10664E-04 2317 0.672E-03 0.444E-02
RMM: 14 -0.158325731676E+04 0.14065E-04 -0.43024E-05 1766 0.389E-03 0.257E-02
RMM: 15 -0.158325730894E+04 0.78170E-05 -0.17057E-05 1431 0.249E-03
990 T= 1580. E= -.14731011E+04 F= -.15832573E+04 E0= -.15832129E+04 EK= 0.58616E+02 SP= 0.52E+02 SK= 0.22E-01
Information: wavefunction orthogonal band 1210 0.8849
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158331413945E+04 -0.56823E-01 -0.13252E+00 2420 0.823E-01 0.639E-01
RMM: 2 -0.158373719969E+04 -0.42306E+00 -0.36164E-01 2865 0.313E-01 0.398E+00
RMM: 3 -0.158338148861E+04 0.35571E+00 -0.66671E-02 2550 0.147E-01 0.130E+00
RMM: 4 -0.158362472314E+04 -0.24323E+00 -0.50993E-02 2548 0.120E-01 0.423E+00
RMM: 5 -0.158346205125E+04 0.16267E+00 -0.29280E-02 2526 0.943E-02 0.163E+00
RMM: 6 -0.158336664359E+04 0.95408E-01 -0.11850E-02 2502 0.653E-02 0.682E-01
RMM: 7 -0.158335452376E+04 0.12120E-01 -0.60890E-03 2580 0.416E-02 0.374E-01
RMM: 8 -0.158336889664E+04 -0.14373E-01 -0.54049E-03 2600 0.361E-02 0.823E-01
RMM: 9 -0.158335001740E+04 0.18879E-01 -0.31459E-03 2537 0.319E-02 0.282E-01
RMM: 10 -0.158334961829E+04 0.39910E-03 -0.14378E-03 2475 0.244E-02 0.206E-01
RMM: 11 -0.158334947073E+04 0.14757E-03 -0.80025E-04 2463 0.180E-02 0.150E-01
RMM: 12 -0.158334918081E+04 0.28992E-03 -0.36308E-04 2433 0.125E-02 0.109E-01
RMM: 13 -0.158334901631E+04 0.16450E-03 -0.12616E-04 2309 0.772E-03 0.501E-02
RMM: 14 -0.158334899288E+04 0.23434E-04 -0.58533E-05 1970 0.432E-03 0.379E-02
RMM: 15 -0.158334898330E+04 0.95818E-05 -0.21587E-05 1533 0.291E-03
991 T= 1589. E= -.14730997E+04 F= -.15833490E+04 E0= -.15833070E+04 EK= 0.58932E+02 SP= 0.51E+02 SK= 0.11E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158344515698E+04 -0.96164E-01 -0.13672E+00 2420 0.829E-01 0.610E-01
RMM: 2 -0.158376495045E+04 -0.31979E+00 -0.37553E-01 2890 0.314E-01 0.314E+00
RMM: 3 -0.158351741878E+04 0.24753E+00 -0.61292E-02 2586 0.140E-01 0.147E+00
RMM: 4 -0.158365626806E+04 -0.13885E+00 -0.51166E-02 2612 0.114E-01 0.269E+00
RMM: 5 -0.158371768340E+04 -0.61415E-01 -0.29248E-02 2516 0.943E-02 0.294E+00
RMM: 6 -0.158348560451E+04 0.23208E+00 -0.10966E-02 2464 0.638E-02 0.483E-01
RMM: 7 -0.158348555825E+04 0.46264E-04 -0.60069E-03 2553 0.460E-02 0.451E-01
RMM: 8 -0.158349524198E+04 -0.96837E-02 -0.41876E-03 2533 0.349E-02 0.654E-01
RMM: 9 -0.158348374018E+04 0.11502E-01 -0.25225E-03 2533 0.279E-02 0.258E-01
RMM: 10 -0.158348347734E+04 0.26284E-03 -0.14112E-03 2504 0.224E-02 0.219E-01
RMM: 11 -0.158348264583E+04 0.83151E-03 -0.73072E-04 2473 0.171E-02 0.150E-01
RMM: 12 -0.158348230682E+04 0.33901E-03 -0.27683E-04 2403 0.115E-02 0.718E-02
RMM: 13 -0.158348224160E+04 0.65226E-04 -0.11240E-04 2345 0.646E-03 0.503E-02
RMM: 14 -0.158348221154E+04 0.30061E-04 -0.47959E-05 1853 0.399E-03 0.308E-02
RMM: 15 -0.158348219099E+04 0.20550E-04 -0.20274E-05 1490 0.278E-03 0.213E-02
RMM: 16 -0.158348218523E+04 0.57569E-05 -0.87983E-06 1374 0.186E-03
992 T= 1596. E= -.14730939E+04 F= -.15834822E+04 E0= -.15834446E+04 EK= 0.59209E+02 SP= 0.51E+02 SK= 0.27E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158372845881E+04 -0.24627E+00 -0.14315E+00 2420 0.827E-01 0.583E-01
RMM: 2 -0.158379397705E+04 -0.65518E-01 -0.40983E-01 2931 0.319E-01 0.981E-01
RMM: 3 -0.158403346414E+04 -0.23949E+00 -0.67232E-02 2613 0.142E-01 0.339E+00
RMM: 4 -0.158391268255E+04 0.12078E+00 -0.43526E-02 2543 0.110E-01 0.200E+00
RMM: 5 -0.158392020839E+04 -0.75258E-02 -0.20198E-02 2522 0.795E-02 0.257E+00
RMM: 6 -0.158378086841E+04 0.13934E+00 -0.80165E-03 2473 0.513E-02 0.716E-01
RMM: 7 -0.158377512540E+04 0.57430E-02 -0.58455E-03 2572 0.438E-02 0.383E-01
RMM: 8 -0.158378488665E+04 -0.97612E-02 -0.44808E-03 2607 0.324E-02 0.646E-01
RMM: 9 -0.158377263551E+04 0.12251E-01 -0.22791E-03 2519 0.276E-02 0.266E-01
RMM: 10 -0.158377236347E+04 0.27203E-03 -0.14607E-03 2558 0.222E-02 0.194E-01
RMM: 11 -0.158377227913E+04 0.84349E-04 -0.91401E-04 2521 0.183E-02 0.172E-01
RMM: 12 -0.158377170567E+04 0.57345E-03 -0.47272E-04 2482 0.136E-02 0.934E-02
RMM: 13 -0.158377147824E+04 0.22743E-03 -0.14723E-04 2355 0.838E-03 0.546E-02
RMM: 14 -0.158377143778E+04 0.40453E-04 -0.48576E-05 1900 0.454E-03 0.343E-02
RMM: 15 -0.158377143235E+04 0.54314E-05 -0.20413E-05 1462 0.285E-03
993 T= 1605. E= -.14730988E+04 F= -.15837714E+04 E0= -.15837393E+04 EK= 0.59538E+02 SP= 0.51E+02 SK= 0.13E-04
Information: wavefunction orthogonal band 1208 0.8547
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158415717864E+04 -0.38574E+00 -0.14494E+00 2420 0.833E-01 0.587E-01
RMM: 2 -0.158432377127E+04 -0.16659E+00 -0.42432E-01 2924 0.325E-01 0.193E+00
RMM: 3 -0.158425815648E+04 0.65615E-01 -0.60979E-02 2624 0.138E-01 0.190E+00
RMM: 4 -0.158434602393E+04 -0.87867E-01 -0.48192E-02 2608 0.110E-01 0.210E+00
RMM: 5 -0.158448118116E+04 -0.13516E+00 -0.28996E-02 2516 0.928E-02 0.324E+00
RMM: 6 -0.158421572255E+04 0.26546E+00 -0.12432E-02 2470 0.671E-02 0.774E-01
RMM: 7 -0.158420479581E+04 0.10927E-01 -0.64148E-03 2545 0.474E-02 0.380E-01
RMM: 8 -0.158421259657E+04 -0.78008E-02 -0.48298E-03 2587 0.335E-02 0.636E-01
RMM: 9 -0.158420098172E+04 0.11615E-01 -0.22061E-03 2488 0.288E-02 0.230E-01
RMM: 10 -0.158420095776E+04 0.23960E-04 -0.12868E-03 2500 0.221E-02 0.164E-01
RMM: 11 -0.158420142073E+04 -0.46297E-03 -0.87830E-04 2526 0.171E-02 0.166E-01
RMM: 12 -0.158420051421E+04 0.90653E-03 -0.46350E-04 2510 0.125E-02 0.820E-02
RMM: 13 -0.158420028728E+04 0.22693E-03 -0.13067E-04 2330 0.771E-03 0.450E-02
RMM: 14 -0.158420026901E+04 0.18263E-04 -0.53281E-05 1906 0.447E-03 0.314E-02
RMM: 15 -0.158420026152E+04 0.74907E-05 -0.21169E-05 1507 0.289E-03
994 T= 1614. E= -.14731153E+04 F= -.15842003E+04 E0= -.15841753E+04 EK= 0.59892E+02 SP= 0.51E+02 SK= 0.41E-02
Information: wavefunction orthogonal band 1210 0.8969
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158456152139E+04 -0.36125E+00 -0.14746E+00 2420 0.860E-01 0.633E-01
RMM: 2 -0.158469055075E+04 -0.12903E+00 -0.39769E-01 2909 0.327E-01 0.159E+00
RMM: 3 -0.158471943098E+04 -0.28880E-01 -0.64035E-02 2633 0.140E-01 0.255E+00
RMM: 4 -0.158477754547E+04 -0.58114E-01 -0.49350E-02 2564 0.117E-01 0.224E+00
RMM: 5 -0.158496302251E+04 -0.18548E+00 -0.34568E-02 2533 0.999E-02 0.369E+00
RMM: 6 -0.158461094991E+04 0.35207E+00 -0.15088E-02 2479 0.736E-02 0.620E-01
RMM: 7 -0.158460792757E+04 0.30223E-02 -0.66921E-03 2545 0.496E-02 0.399E-01
RMM: 8 -0.158461628092E+04 -0.83533E-02 -0.51084E-03 2584 0.347E-02 0.698E-01
RMM: 9 -0.158460289786E+04 0.13383E-01 -0.25032E-03 2497 0.304E-02 0.241E-01
RMM: 10 -0.158460273853E+04 0.15934E-03 -0.13443E-03 2500 0.227E-02 0.184E-01
RMM: 11 -0.158460263941E+04 0.99116E-04 -0.79105E-04 2466 0.181E-02 0.145E-01
RMM: 12 -0.158460248819E+04 0.15122E-03 -0.43443E-04 2473 0.129E-02 0.111E-01
RMM: 13 -0.158460213962E+04 0.34857E-03 -0.14239E-04 2323 0.813E-03 0.542E-02
RMM: 14 -0.158460210957E+04 0.30046E-04 -0.61710E-05 2019 0.472E-03 0.349E-02
RMM: 15 -0.158460209654E+04 0.13032E-04 -0.23503E-05 1554 0.304E-03 0.185E-02
RMM: 16 -0.158460209418E+04 0.23629E-05 -0.99387E-06 1374 0.201E-03
995 T= 1620. E= -.14731298E+04 F= -.15846021E+04 E0= -.15845842E+04 EK= 0.60108E+02 SP= 0.51E+02 SK= 0.17E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158471889667E+04 -0.11680E+00 -0.15598E+00 2420 0.883E-01 0.667E-01
RMM: 2 -0.158479610021E+04 -0.77204E-01 -0.42721E-01 2924 0.336E-01 0.117E+00
RMM: 3 -0.158505482725E+04 -0.25873E+00 -0.71503E-02 2599 0.148E-01 0.345E+00
RMM: 4 -0.158489790675E+04 0.15692E+00 -0.43717E-02 2520 0.117E-01 0.158E+00
RMM: 5 -0.158500561338E+04 -0.10771E+00 -0.25393E-02 2530 0.837E-02 0.336E+00
RMM: 6 -0.158477637218E+04 0.22924E+00 -0.14614E-02 2513 0.687E-02 0.940E-01
RMM: 7 -0.158476466075E+04 0.11711E-01 -0.55594E-03 2473 0.506E-02 0.342E-01
RMM: 8 -0.158477691666E+04 -0.12256E-01 -0.44392E-03 2548 0.347E-02 0.618E-01
RMM: 9 -0.158476416621E+04 0.12750E-01 -0.23187E-03 2524 0.262E-02 0.250E-01
RMM: 10 -0.158476375140E+04 0.41481E-03 -0.13648E-03 2518 0.227E-02 0.203E-01
RMM: 11 -0.158476372154E+04 0.29858E-04 -0.84459E-04 2490 0.188E-02 0.161E-01
RMM: 12 -0.158476352253E+04 0.19901E-03 -0.45794E-04 2476 0.133E-02 0.950E-02
RMM: 13 -0.158476327643E+04 0.24610E-03 -0.15022E-04 2334 0.820E-03 0.499E-02
RMM: 14 -0.158476322806E+04 0.48368E-04 -0.57703E-05 1949 0.433E-03 0.313E-02
RMM: 15 -0.158476321869E+04 0.93749E-05 -0.21257E-05 1508 0.280E-03
996 T= 1616. E= -.14731434E+04 F= -.15847632E+04 E0= -.15847482E+04 EK= 0.59966E+02 SP= 0.52E+02 SK= 0.38E-01
Information: wavefunction orthogonal band 1206 0.8896
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158442117202E+04 0.34206E+00 -0.15387E+00 2420 0.871E-01 0.649E-01
RMM: 2 -0.158450556176E+04 -0.84390E-01 -0.44640E-01 2940 0.336E-01 0.118E+00
RMM: 3 -0.158476287957E+04 -0.25732E+00 -0.70736E-02 2609 0.147E-01 0.351E+00
RMM: 4 -0.158463102026E+04 0.13186E+00 -0.54201E-02 2565 0.121E-01 0.214E+00
RMM: 5 -0.158452722563E+04 0.10379E+00 -0.21209E-02 2470 0.875E-02 0.153E+00
RMM: 6 -0.158449107792E+04 0.36148E-01 -0.87243E-03 2547 0.497E-02 0.111E+00
RMM: 7 -0.158447189073E+04 0.19187E-01 -0.59699E-03 2594 0.411E-02 0.371E-01
RMM: 8 -0.158447773691E+04 -0.58462E-02 -0.40249E-03 2591 0.316E-02 0.599E-01
RMM: 9 -0.158446808787E+04 0.96490E-02 -0.21684E-03 2514 0.270E-02 0.248E-01
RMM: 10 -0.158446789898E+04 0.18889E-03 -0.11107E-03 2488 0.211E-02 0.185E-01
RMM: 11 -0.158446815508E+04 -0.25610E-03 -0.82654E-04 2501 0.178E-02 0.180E-01
RMM: 12 -0.158446748033E+04 0.67475E-03 -0.40758E-04 2466 0.133E-02 0.978E-02
RMM: 13 -0.158446732723E+04 0.15310E-03 -0.14043E-04 2318 0.815E-03 0.478E-02
RMM: 14 -0.158446730589E+04 0.21348E-04 -0.54676E-05 1983 0.461E-03 0.323E-02
RMM: 15 -0.158446729758E+04 0.83088E-05 -0.23017E-05 1526 0.296E-03
997 T= 1597. E= -.14731501E+04 F= -.15844673E+04 E0= -.15844503E+04 EK= 0.59262E+02 SP= 0.52E+02 SK= 0.64E-01
Information: wavefunction orthogonal band 1208 0.8965
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158354459252E+04 0.92271E+00 -0.15025E+00 2420 0.860E-01 0.593E-01
RMM: 2 -0.158364321367E+04 -0.98621E-01 -0.41829E-01 2920 0.334E-01 0.164E+00
RMM: 3 -0.158371052150E+04 -0.67308E-01 -0.62407E-02 2645 0.139E-01 0.229E+00
RMM: 4 -0.158361207435E+04 0.98447E-01 -0.19688E-02 2583 0.851E-02 0.110E+00
RMM: 5 -0.158364120343E+04 -0.29129E-01 -0.10064E-02 2611 0.534E-02 0.156E+00
RMM: 6 -0.158359336577E+04 0.47838E-01 -0.52842E-03 2477 0.433E-02 0.424E-01
RMM: 7 -0.158359677376E+04 -0.34080E-02 -0.36058E-03 2558 0.318E-02 0.506E-01
RMM: 8 -0.158359199092E+04 0.47828E-02 -0.25563E-03 2573 0.273E-02 0.330E-01
RMM: 9 -0.158359220675E+04 -0.21583E-03 -0.16141E-03 2566 0.208E-02 0.336E-01
RMM: 10 -0.158358872159E+04 0.34852E-02 -0.12842E-03 2568 0.211E-02 0.208E-01
RMM: 11 -0.158358829931E+04 0.42228E-03 -0.64759E-04 2477 0.167E-02 0.125E-01
RMM: 12 -0.158358808501E+04 0.21430E-03 -0.25460E-04 2400 0.109E-02 0.586E-02
RMM: 13 -0.158358803450E+04 0.50509E-04 -0.76267E-05 2258 0.577E-03 0.394E-02
RMM: 14 -0.158358802473E+04 0.97742E-05 -0.30189E-05 1663 0.321E-03
998 T= 1561. E= -.14731255E+04 F= -.15835880E+04 E0= -.15835694E+04 EK= 0.57918E+02 SP= 0.52E+02 SK= 0.88E-01
Information: wavefunction orthogonal band 1209 0.8779
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158229527508E+04 0.12928E+01 -0.15621E+00 2420 0.879E-01 0.619E-01
RMM: 2 -0.158235338686E+04 -0.58112E-01 -0.40281E-01 2919 0.338E-01 0.811E-01
RMM: 3 -0.158274522503E+04 -0.39184E+00 -0.74218E-02 2616 0.149E-01 0.409E+00
RMM: 4 -0.158248184231E+04 0.26338E+00 -0.41697E-02 2499 0.117E-01 0.163E+00
RMM: 5 -0.158252160738E+04 -0.39765E-01 -0.23568E-02 2542 0.844E-02 0.287E+00
RMM: 6 -0.158234588564E+04 0.17572E+00 -0.12581E-02 2494 0.635E-02 0.676E-01
RMM: 7 -0.158234151565E+04 0.43700E-02 -0.65154E-03 2564 0.467E-02 0.349E-01
RMM: 8 -0.158235218671E+04 -0.10671E-01 -0.49055E-03 2593 0.340E-02 0.658E-01
RMM: 9 -0.158233804450E+04 0.14142E-01 -0.25949E-03 2520 0.291E-02 0.303E-01
RMM: 10 -0.158233713052E+04 0.91397E-03 -0.14006E-03 2498 0.238E-02 0.168E-01
RMM: 11 -0.158233731901E+04 -0.18849E-03 -0.80731E-04 2458 0.187E-02 0.160E-01
RMM: 12 -0.158233694839E+04 0.37062E-03 -0.38635E-04 2443 0.133E-02 0.993E-02
RMM: 13 -0.158233681417E+04 0.13422E-03 -0.14025E-04 2331 0.793E-03 0.475E-02
RMM: 14 -0.158233679441E+04 0.19752E-04 -0.55883E-05 1924 0.445E-03 0.284E-02
RMM: 15 -0.158233678835E+04 0.60659E-05 -0.20751E-05 1490 0.284E-03
999 T= 1514. E= -.14730824E+04 F= -.15823368E+04 E0= -.15823212E+04 EK= 0.56177E+02 SP= 0.53E+02 SK= 0.10E+00
Information: wavefunction orthogonal band 1200 0.8880
Information: wavefunction orthogonal band 1210 0.8947
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158120350825E+04 0.11333E+01 -0.15182E+00 2420 0.881E-01 0.604E-01
RMM: 2 -0.158126604893E+04 -0.62541E-01 -0.38543E-01 2899 0.331E-01 0.110E+00
RMM: 3 -0.158147566165E+04 -0.20961E+00 -0.68056E-02 2642 0.143E-01 0.330E+00
RMM: 4 -0.158130880216E+04 0.16686E+00 -0.34112E-02 2494 0.107E-01 0.195E+00
RMM: 5 -0.158145807814E+04 -0.14928E+00 -0.24192E-02 2535 0.845E-02 0.268E+00
RMM: 6 -0.158126029671E+04 0.19778E+00 -0.11615E-02 2515 0.612E-02 0.722E-01
RMM: 7 -0.158124613323E+04 0.14163E-01 -0.51532E-03 2501 0.436E-02 0.369E-01
RMM: 8 -0.158126465744E+04 -0.18524E-01 -0.57439E-03 2649 0.361E-02 0.622E-01
RMM: 9 -0.158124579614E+04 0.18861E-01 -0.35062E-03 2626 0.296E-02 0.280E-01
RMM: 10 -0.158124370844E+04 0.20877E-02 -0.16329E-03 2518 0.245E-02 0.206E-01
RMM: 11 -0.158124428206E+04 -0.57362E-03 -0.10744E-03 2529 0.195E-02 0.195E-01
RMM: 12 -0.158124312629E+04 0.11558E-02 -0.46672E-04 2450 0.144E-02 0.873E-02
RMM: 13 -0.158124302992E+04 0.96370E-04 -0.13917E-04 2326 0.829E-03 0.463E-02
RMM: 14 -0.158124301072E+04 0.19197E-04 -0.47235E-05 1824 0.414E-03 0.264E-02
RMM: 15 -0.158124300557E+04 0.51580E-05 -0.16593E-05 1425 0.260E-03
1000 T= 1472. E= -.14730440E+04 F= -.15812430E+04 E0= -.15812338E+04 EK= 0.54591E+02 SP= 0.54E+02 SK= 0.99E-01
Information: wavefunction orthogonal band 1204 0.8952
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158073262950E+04 0.51038E+00 -0.13594E+00 2420 0.832E-01 0.580E-01
RMM: 2 -0.158087394999E+04 -0.14132E+00 -0.37043E-01 2905 0.314E-01 0.194E+00
RMM: 3 -0.158082342712E+04 0.50523E-01 -0.57117E-02 2673 0.133E-01 0.156E+00
RMM: 4 -0.158083675183E+04 -0.13325E-01 -0.29225E-02 2536 0.967E-02 0.141E+00
RMM: 5 -0.158085884748E+04 -0.22096E-01 -0.14141E-02 2488 0.684E-02 0.207E+00
RMM: 6 -0.158077564513E+04 0.83202E-01 -0.60892E-03 2510 0.449E-02 0.598E-01
RMM: 7 -0.158077119430E+04 0.44508E-02 -0.29929E-03 2471 0.360E-02 0.338E-01
RMM: 8 -0.158077110396E+04 0.90336E-04 -0.22541E-03 2531 0.279E-02 0.289E-01
RMM: 9 -0.158077453087E+04 -0.34269E-02 -0.21301E-03 2637 0.253E-02 0.285E-01
RMM: 10 -0.158077409032E+04 0.44055E-03 -0.16038E-03 2652 0.191E-02 0.269E-01
RMM: 11 -0.158077022147E+04 0.38688E-02 -0.77958E-04 2513 0.170E-02 0.131E-01
RMM: 12 -0.158077009744E+04 0.12403E-03 -0.27028E-04 2382 0.110E-02 0.753E-02
RMM: 13 -0.158077000145E+04 0.95987E-04 -0.98971E-05 2315 0.631E-03 0.434E-02
RMM: 14 -0.158076998477E+04 0.16685E-04 -0.43843E-05 1790 0.389E-03 0.294E-02
RMM: 15 -0.158076997395E+04 0.10817E-04 -0.15759E-05 1395 0.251E-03 0.170E-02
RMM: 16 -0.158076997247E+04 0.14748E-05 -0.75331E-06 1370 0.169E-03
1001 T= 1446. E= -.14730342E+04 F= -.15807700E+04 E0= -.15807659E+04 EK= 0.53634E+02 SP= 0.54E+02 SK= 0.85E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158091865496E+04 -0.14868E+00 -0.13155E+00 2421 0.799E-01 0.572E-01
RMM: 2 -0.158108716011E+04 -0.16851E+00 -0.38229E-01 2921 0.309E-01 0.224E+00
RMM: 3 -0.158099906673E+04 0.88093E-01 -0.56330E-02 2608 0.134E-01 0.140E+00
RMM: 4 -0.158105644226E+04 -0.57376E-01 -0.34738E-02 2661 0.936E-02 0.127E+00
RMM: 5 -0.158103373425E+04 0.22708E-01 -0.14729E-02 2483 0.650E-02 0.184E+00
RMM: 6 -0.158096016279E+04 0.73571E-01 -0.60581E-03 2502 0.441E-02 0.558E-01
RMM: 7 -0.158095886014E+04 0.13026E-02 -0.41634E-03 2549 0.381E-02 0.385E-01
RMM: 8 -0.158095842999E+04 0.43015E-03 -0.20921E-03 2481 0.277E-02 0.296E-01
RMM: 9 -0.158096241711E+04 -0.39871E-02 -0.20150E-03 2609 0.241E-02 0.385E-01
RMM: 10 -0.158095760967E+04 0.48074E-02 -0.13566E-03 2571 0.206E-02 0.214E-01
RMM: 11 -0.158095706371E+04 0.54595E-03 -0.52800E-04 2448 0.150E-02 0.120E-01
RMM: 12 -0.158095684310E+04 0.22061E-03 -0.21555E-04 2350 0.982E-03 0.669E-02
RMM: 13 -0.158095678649E+04 0.56613E-04 -0.75668E-05 2245 0.581E-03 0.362E-02
RMM: 14 -0.158095677482E+04 0.11671E-04 -0.32520E-05 1657 0.342E-03 0.241E-02
RMM: 15 -0.158095677228E+04 0.25443E-05 -0.13894E-05 1382 0.232E-03
1002 T= 1438. E= -.14730556E+04 F= -.15809568E+04 E0= -.15809545E+04 EK= 0.53359E+02 SP= 0.54E+02 SK= 0.67E-01
Information: wavefunction orthogonal band 1207 0.8946
Information: wavefunction orthogonal band 1208 0.8802
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158141076081E+04 -0.45399E+00 -0.12816E+00 2420 0.794E-01 0.581E-01
RMM: 2 -0.158149627631E+04 -0.85516E-01 -0.35480E-01 2925 0.304E-01 0.156E+00
RMM: 3 -0.158154807723E+04 -0.51801E-01 -0.53464E-02 2610 0.130E-01 0.212E+00
RMM: 4 -0.158152532036E+04 0.22757E-01 -0.32406E-02 2653 0.904E-02 0.123E+00
RMM: 5 -0.158155097277E+04 -0.25652E-01 -0.14760E-02 2536 0.638E-02 0.202E+00
RMM: 6 -0.158145122936E+04 0.99743E-01 -0.74057E-03 2507 0.482E-02 0.592E-01
RMM: 7 -0.158145719759E+04 -0.59682E-02 -0.62325E-03 2655 0.392E-02 0.420E-01
RMM: 8 -0.158145675486E+04 0.44273E-03 -0.42904E-03 2643 0.317E-02 0.534E-01
RMM: 9 -0.158144743106E+04 0.93238E-02 -0.21164E-03 2526 0.270E-02 0.192E-01
RMM: 10 -0.158144709654E+04 0.33452E-03 -0.10522E-03 2470 0.209E-02 0.149E-01
RMM: 11 -0.158144718226E+04 -0.85718E-04 -0.58025E-04 2464 0.151E-02 0.150E-01
RMM: 12 -0.158144670247E+04 0.47979E-03 -0.23457E-04 2389 0.103E-02 0.687E-02
RMM: 13 -0.158144664762E+04 0.54850E-04 -0.76416E-05 2247 0.591E-03 0.367E-02
RMM: 14 -0.158144663991E+04 0.77110E-05 -0.33820E-05 1652 0.330E-03
1003 T= 1440. E= -.14730809E+04 F= -.15814466E+04 E0= -.15814441E+04 EK= 0.53438E+02 SP= 0.55E+02 SK= 0.51E-01
Information: wavefunction orthogonal band 1209 0.8986
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158180133796E+04 -0.35469E+00 -0.12896E+00 2420 0.810E-01 0.607E-01
RMM: 2 -0.158183425881E+04 -0.32921E-01 -0.32134E-01 2911 0.303E-01 0.611E-01
RMM: 3 -0.158238267365E+04 -0.54841E+00 -0.75167E-02 2551 0.153E-01 0.526E+00
RMM: 4 -0.158190845959E+04 0.47421E+00 -0.39752E-02 2460 0.118E-01 0.149E+00
RMM: 5 -0.158184860629E+04 0.59853E-01 -0.14162E-02 2505 0.775E-02 0.638E-01
RMM: 6 -0.158189691115E+04 -0.48305E-01 -0.91430E-03 2596 0.467E-02 0.166E+00
RMM: 7 -0.158184192799E+04 0.54983E-01 -0.61777E-03 2555 0.418E-02 0.488E-01
RMM: 8 -0.158185039288E+04 -0.84649E-02 -0.46196E-03 2606 0.349E-02 0.556E-01
RMM: 9 -0.158183536101E+04 0.15032E-01 -0.22480E-03 2526 0.263E-02 0.245E-01
RMM: 10 -0.158183484259E+04 0.51842E-03 -0.12024E-03 2485 0.223E-02 0.179E-01
RMM: 11 -0.158183476058E+04 0.82014E-04 -0.71085E-04 2459 0.175E-02 0.157E-01
RMM: 12 -0.158183454024E+04 0.22033E-03 -0.32644E-04 2418 0.124E-02 0.873E-02
RMM: 13 -0.158183447830E+04 0.61942E-04 -0.11432E-04 2325 0.702E-03 0.491E-02
RMM: 14 -0.158183445767E+04 0.20632E-04 -0.48275E-05 1806 0.408E-03 0.282E-02
RMM: 15 -0.158183445142E+04 0.62532E-05 -0.15903E-05 1398 0.253E-03
1004 T= 1441. E= -.14730982E+04 F= -.15818345E+04 E0= -.15818313E+04 EK= 0.53476E+02 SP= 0.55E+02 SK= 0.37E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158190377692E+04 -0.69319E-01 -0.13828E+00 2420 0.832E-01 0.621E-01
RMM: 2 -0.158198927239E+04 -0.85495E-01 -0.34637E-01 2893 0.317E-01 0.146E+00
RMM: 3 -0.158209293729E+04 -0.10366E+00 -0.61785E-02 2636 0.137E-01 0.245E+00
RMM: 4 -0.158214084716E+04 -0.47910E-01 -0.40253E-02 2589 0.103E-01 0.176E+00
RMM: 5 -0.158202432202E+04 0.11653E+00 -0.17432E-02 2506 0.727E-02 0.243E+00
RMM: 6 -0.158194594138E+04 0.78381E-01 -0.13159E-02 2550 0.639E-02 0.532E-01
RMM: 7 -0.158194132590E+04 0.46155E-02 -0.44118E-03 2474 0.424E-02 0.355E-01
RMM: 8 -0.158194254627E+04 -0.12204E-02 -0.24062E-03 2503 0.288E-02 0.321E-01
RMM: 9 -0.158194557387E+04 -0.30276E-02 -0.23933E-03 2636 0.253E-02 0.407E-01
RMM: 10 -0.158194134696E+04 0.42269E-02 -0.17141E-03 2620 0.223E-02 0.209E-01
RMM: 11 -0.158194025507E+04 0.10919E-02 -0.69794E-04 2464 0.173E-02 0.174E-01
RMM: 12 -0.158194006254E+04 0.19253E-03 -0.28683E-04 2398 0.115E-02 0.930E-02
RMM: 13 -0.158193992608E+04 0.13646E-03 -0.10633E-04 2315 0.670E-03 0.412E-02
RMM: 14 -0.158193991163E+04 0.14449E-04 -0.39444E-05 1748 0.378E-03 0.294E-02
RMM: 15 -0.158193989480E+04 0.16831E-04 -0.18929E-05 1435 0.266E-03 0.157E-02
RMM: 16 -0.158193989343E+04 0.13672E-05 -0.87118E-06 1373 0.182E-03
1005 T= 1437. E= -.14730860E+04 F= -.15819399E+04 E0= -.15819353E+04 EK= 0.53312E+02 SP= 0.56E+02 SK= 0.25E-01
Information: wavefunction orthogonal band 1208 0.8870
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158188256654E+04 0.57328E-01 -0.13960E+00 2420 0.830E-01 0.573E-01
RMM: 2 -0.158192571068E+04 -0.43144E-01 -0.35999E-01 2903 0.318E-01 0.719E-01
RMM: 3 -0.158231928171E+04 -0.39357E+00 -0.69620E-02 2592 0.146E-01 0.405E+00
RMM: 4 -0.158198612203E+04 0.33316E+00 -0.32088E-02 2515 0.101E-01 0.139E+00
RMM: 5 -0.158202323260E+04 -0.37111E-01 -0.16817E-02 2543 0.729E-02 0.217E+00
RMM: 6 -0.158193283382E+04 0.90399E-01 -0.94153E-03 2523 0.544E-02 0.686E-01
RMM: 7 -0.158192265085E+04 0.10183E-01 -0.47482E-03 2512 0.414E-02 0.380E-01
RMM: 8 -0.158193148106E+04 -0.88302E-02 -0.31445E-03 2556 0.304E-02 0.418E-01
RMM: 9 -0.158192304317E+04 0.84379E-02 -0.21445E-03 2573 0.229E-02 0.271E-01
RMM: 10 -0.158192080128E+04 0.22419E-02 -0.12085E-03 2522 0.213E-02 0.165E-01
RMM: 11 -0.158192061885E+04 0.18243E-03 -0.66576E-04 2458 0.171E-02 0.130E-01
RMM: 12 -0.158192049750E+04 0.12135E-03 -0.26111E-04 2411 0.113E-02 0.873E-02
RMM: 13 -0.158192038738E+04 0.11012E-03 -0.87830E-05 2284 0.613E-03 0.481E-02
RMM: 14 -0.158192036256E+04 0.24820E-04 -0.34363E-05 1687 0.365E-03 0.244E-02
RMM: 15 -0.158192035949E+04 0.30678E-05 -0.14068E-05 1377 0.234E-03
1006 T= 1431. E= -.14730617E+04 F= -.15819204E+04 E0= -.15819122E+04 EK= 0.53091E+02 SP= 0.56E+02 SK= 0.15E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158205078495E+04 -0.13042E+00 -0.13509E+00 2420 0.816E-01 0.557E-01
RMM: 2 -0.158216369207E+04 -0.11291E+00 -0.36952E-01 2918 0.314E-01 0.167E+00
RMM: 3 -0.158214702564E+04 0.16666E-01 -0.54427E-02 2661 0.130E-01 0.160E+00
RMM: 4 -0.158223862144E+04 -0.91596E-01 -0.29172E-02 2539 0.945E-02 0.246E+00
RMM: 5 -0.158215432641E+04 0.84295E-01 -0.14606E-02 2517 0.687E-02 0.159E+00
RMM: 6 -0.158209175317E+04 0.62573E-01 -0.70930E-03 2481 0.518E-02 0.429E-01
RMM: 7 -0.158209181730E+04 -0.64127E-04 -0.40621E-03 2571 0.356E-02 0.360E-01
RMM: 8 -0.158210868932E+04 -0.16872E-01 -0.48305E-03 2697 0.320E-02 0.553E-01
RMM: 9 -0.158209037565E+04 0.18314E-01 -0.30746E-03 2648 0.284E-02 0.236E-01
RMM: 10 -0.158208941632E+04 0.95934E-03 -0.12795E-03 2498 0.220E-02 0.179E-01
RMM: 11 -0.158208909588E+04 0.32044E-03 -0.59495E-04 2448 0.162E-02 0.116E-01
RMM: 12 -0.158208896861E+04 0.12727E-03 -0.20548E-04 2390 0.974E-03 0.709E-02
RMM: 13 -0.158208885702E+04 0.11159E-03 -0.73556E-05 2189 0.551E-03 0.347E-02
RMM: 14 -0.158208884810E+04 0.89179E-05 -0.27274E-05 1608 0.318E-03
1007 T= 1432. E= -.14730472E+04 F= -.15820888E+04 E0= -.15820747E+04 EK= 0.53110E+02 SP= 0.56E+02 SK= 0.73E-02
Information: wavefunction orthogonal band 1209 0.8910
Information: wavefunction orthogonal band 1210 0.8921
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158262718684E+04 -0.53833E+00 -0.12511E+00 2420 0.788E-01 0.567E-01
RMM: 2 -0.158269768254E+04 -0.70496E-01 -0.34091E-01 2926 0.300E-01 0.134E+00
RMM: 3 -0.158280257744E+04 -0.10489E+00 -0.53304E-02 2614 0.129E-01 0.235E+00
RMM: 4 -0.158271879369E+04 0.83784E-01 -0.24643E-02 2549 0.894E-02 0.137E+00
RMM: 5 -0.158273530237E+04 -0.16509E-01 -0.13144E-02 2554 0.617E-02 0.196E+00
RMM: 6 -0.158267233644E+04 0.62966E-01 -0.72023E-03 2502 0.513E-02 0.533E-01
RMM: 7 -0.158266473237E+04 0.76041E-02 -0.32571E-03 2542 0.320E-02 0.322E-01
RMM: 8 -0.158266823859E+04 -0.35062E-02 -0.30776E-03 2607 0.292E-02 0.406E-01
RMM: 9 -0.158266573791E+04 0.25007E-02 -0.23659E-03 2646 0.244E-02 0.359E-01
RMM: 10 -0.158266241080E+04 0.33271E-02 -0.12376E-03 2551 0.209E-02 0.164E-01
RMM: 11 -0.158266261853E+04 -0.20773E-03 -0.78603E-04 2519 0.169E-02 0.182E-01
RMM: 12 -0.158266194520E+04 0.67334E-03 -0.34723E-04 2444 0.123E-02 0.800E-02
RMM: 13 -0.158266184591E+04 0.99287E-04 -0.10358E-04 2311 0.707E-03 0.349E-02
RMM: 14 -0.158266183874E+04 0.71677E-05 -0.32728E-05 1679 0.356E-03
1008 T= 1444. E= -.14730596E+04 F= -.15826618E+04 E0= -.15826415E+04 EK= 0.53565E+02 SP= 0.56E+02 SK= 0.26E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158350878983E+04 -0.84694E+00 -0.12414E+00 2420 0.778E-01 0.592E-01
RMM: 2 -0.158360844216E+04 -0.99652E-01 -0.34941E-01 2927 0.300E-01 0.165E+00
RMM: 3 -0.158366199369E+04 -0.53552E-01 -0.53998E-02 2597 0.131E-01 0.229E+00
RMM: 4 -0.158365454090E+04 0.74528E-02 -0.42807E-02 2648 0.101E-01 0.151E+00
RMM: 5 -0.158367685351E+04 -0.22313E-01 -0.20828E-02 2531 0.751E-02 0.224E+00
RMM: 6 -0.158356065310E+04 0.11620E+00 -0.96905E-03 2507 0.547E-02 0.895E-01
RMM: 7 -0.158354920736E+04 0.11446E-01 -0.60693E-03 2598 0.429E-02 0.356E-01
RMM: 8 -0.158354927557E+04 -0.68208E-04 -0.29622E-03 2518 0.286E-02 0.475E-01
RMM: 9 -0.158354534594E+04 0.39296E-02 -0.19406E-03 2528 0.261E-02 0.261E-01
RMM: 10 -0.158354467728E+04 0.66866E-03 -0.94064E-04 2457 0.207E-02 0.195E-01
RMM: 11 -0.158354458656E+04 0.90725E-04 -0.64606E-04 2496 0.161E-02 0.171E-01
RMM: 12 -0.158354431879E+04 0.26777E-03 -0.34369E-04 2457 0.123E-02 0.967E-02
RMM: 13 -0.158354419963E+04 0.11915E-03 -0.11880E-04 2317 0.750E-03 0.443E-02
RMM: 14 -0.158354417607E+04 0.23565E-04 -0.42500E-05 1764 0.398E-03 0.283E-02
RMM: 15 -0.158354416489E+04 0.11182E-04 -0.15294E-05 1384 0.254E-03 0.165E-02
RMM: 16 -0.158354416416E+04 0.72943E-06 -0.79209E-06 1373 0.175E-03
1009 T= 1465. E= -.14730913E+04 F= -.15835442E+04 E0= -.15835206E+04 EK= 0.54359E+02 SP= 0.56E+02 SK= 0.66E-03
Information: wavefunction orthogonal band 1204 0.8998
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158436217158E+04 -0.81801E+00 -0.12803E+00 2420 0.794E-01 0.600E-01
RMM: 2 -0.158447913716E+04 -0.11697E+00 -0.35368E-01 2913 0.304E-01 0.172E+00
RMM: 3 -0.158451375324E+04 -0.34616E-01 -0.56104E-02 2618 0.132E-01 0.223E+00
RMM: 4 -0.158457273284E+04 -0.58980E-01 -0.46988E-02 2546 0.113E-01 0.306E+00
RMM: 5 -0.158459857877E+04 -0.25846E-01 -0.27653E-02 2536 0.927E-02 0.241E+00
RMM: 6 -0.158441230401E+04 0.18627E+00 -0.11585E-02 2476 0.642E-02 0.728E-01
RMM: 7 -0.158439997678E+04 0.12327E-01 -0.54109E-03 2507 0.448E-02 0.365E-01
RMM: 8 -0.158440207424E+04 -0.20975E-02 -0.30887E-03 2578 0.299E-02 0.399E-01
RMM: 9 -0.158440369461E+04 -0.16204E-02 -0.23130E-03 2570 0.252E-02 0.398E-01
RMM: 10 -0.158439860455E+04 0.50901E-02 -0.13626E-03 2522 0.220E-02 0.204E-01
RMM: 11 -0.158439854491E+04 0.59636E-04 -0.81761E-04 2501 0.181E-02 0.163E-01
RMM: 12 -0.158439829934E+04 0.24557E-03 -0.36829E-04 2430 0.130E-02 0.983E-02
RMM: 13 -0.158439819217E+04 0.10717E-03 -0.12686E-04 2317 0.769E-03 0.541E-02
RMM: 14 -0.158439816942E+04 0.22751E-04 -0.54792E-05 1988 0.456E-03 0.382E-02
RMM: 15 -0.158439815845E+04 0.10975E-04 -0.23757E-05 1551 0.311E-03 0.191E-02
RMM: 16 -0.158439815838E+04 0.68932E-07 -0.10701E-05 1374 0.202E-03
1010 T= 1487. E= -.14731133E+04 F= -.15843982E+04 E0= -.15843760E+04 EK= 0.55164E+02 SP= 0.56E+02 SK= 0.16E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158494202934E+04 -0.54387E+00 -0.13517E+00 2420 0.820E-01 0.616E-01
RMM: 2 -0.158506258576E+04 -0.12056E+00 -0.36600E-01 2906 0.313E-01 0.193E+00
RMM: 3 -0.158507415987E+04 -0.11574E-01 -0.60067E-02 2613 0.137E-01 0.195E+00
RMM: 4 -0.158542945919E+04 -0.35530E+00 -0.47435E-02 2618 0.106E-01 0.343E+00
RMM: 5 -0.158502593498E+04 0.40352E+00 -0.19572E-02 2502 0.797E-02 0.166E+00
RMM: 6 -0.158498428759E+04 0.41647E-01 -0.14238E-02 2561 0.654E-02 0.545E-01
RMM: 7 -0.158498248159E+04 0.18060E-02 -0.44304E-03 2502 0.401E-02 0.398E-01
RMM: 8 -0.158498724668E+04 -0.47651E-02 -0.34327E-03 2618 0.298E-02 0.484E-01
RMM: 9 -0.158498049897E+04 0.67477E-02 -0.19483E-03 2521 0.244E-02 0.290E-01
RMM: 10 -0.158497989490E+04 0.60407E-03 -0.11825E-03 2512 0.211E-02 0.233E-01
RMM: 11 -0.158497929143E+04 0.60347E-03 -0.63861E-04 2451 0.168E-02 0.135E-01
RMM: 12 -0.158497911208E+04 0.17934E-03 -0.27026E-04 2412 0.114E-02 0.602E-02
RMM: 13 -0.158497907137E+04 0.40714E-04 -0.10221E-04 2371 0.627E-03 0.468E-02
RMM: 14 -0.158497902820E+04 0.43169E-04 -0.35724E-05 1718 0.375E-03 0.278E-02
RMM: 15 -0.158497901521E+04 0.12991E-04 -0.16840E-05 1396 0.262E-03 0.183E-02
RMM: 16 -0.158497901489E+04 0.32032E-06 -0.82867E-06 1373 0.180E-03
1011 T= 1502. E= -.14731200E+04 F= -.15849790E+04 E0= -.15849607E+04 EK= 0.55724E+02 SP= 0.56E+02 SK= 0.92E-04
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158523553454E+04 -0.25652E+00 -0.13861E+00 2421 0.821E-01 0.596E-01
RMM: 2 -0.158536271460E+04 -0.12718E+00 -0.38780E-01 2930 0.317E-01 0.190E+00
RMM: 3 -0.158534245787E+04 0.20257E-01 -0.57230E-02 2613 0.135E-01 0.183E+00
RMM: 4 -0.158535025760E+04 -0.77997E-02 -0.32933E-02 2623 0.949E-02 0.120E+00
RMM: 5 -0.158535698535E+04 -0.67278E-02 -0.14432E-02 2481 0.672E-02 0.178E+00
RMM: 6 -0.158528682649E+04 0.70159E-01 -0.64238E-03 2539 0.442E-02 0.772E-01
RMM: 7 -0.158527944826E+04 0.73782E-02 -0.47332E-03 2590 0.370E-02 0.334E-01
RMM: 8 -0.158528753872E+04 -0.80905E-02 -0.39220E-03 2627 0.301E-02 0.636E-01
RMM: 9 -0.158527555641E+04 0.11982E-01 -0.23721E-03 2563 0.277E-02 0.245E-01
RMM: 10 -0.158527504463E+04 0.51177E-03 -0.11981E-03 2497 0.219E-02 0.172E-01
RMM: 11 -0.158527500551E+04 0.39121E-04 -0.66712E-04 2469 0.168E-02 0.162E-01
RMM: 12 -0.158527457228E+04 0.43323E-03 -0.27944E-04 2413 0.114E-02 0.663E-02
RMM: 13 -0.158527453329E+04 0.38997E-04 -0.83132E-05 2294 0.621E-03 0.414E-02
RMM: 14 -0.158527450932E+04 0.23964E-04 -0.32579E-05 1660 0.325E-03 0.252E-02
RMM: 15 -0.158527450347E+04 0.58556E-05 -0.11785E-05 1373 0.219E-03
1012 T= 1510. E= -.14731083E+04 F= -.15852745E+04 E0= -.15852589E+04 EK= 0.56014E+02 SP= 0.56E+02 SK= 0.17E-03
Information: wavefunction orthogonal band 1208 0.8735
Information: wavefunction orthogonal band 1209 0.8603
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158541817100E+04 -0.14366E+00 -0.13075E+00 2420 0.807E-01 0.582E-01
RMM: 2 -0.158550087922E+04 -0.82708E-01 -0.35676E-01 2921 0.306E-01 0.135E+00
RMM: 3 -0.158559633148E+04 -0.95452E-01 -0.55869E-02 2674 0.130E-01 0.250E+00
RMM: 4 -0.158553161006E+04 0.64721E-01 -0.28359E-02 2489 0.980E-02 0.155E+00
RMM: 5 -0.158555896067E+04 -0.27351E-01 -0.14628E-02 2514 0.694E-02 0.231E+00
RMM: 6 -0.158546044448E+04 0.98516E-01 -0.77408E-03 2504 0.513E-02 0.494E-01
RMM: 7 -0.158546405210E+04 -0.36076E-02 -0.38887E-03 2493 0.388E-02 0.448E-01
RMM: 8 -0.158546412117E+04 -0.69067E-04 -0.37237E-03 2625 0.290E-02 0.440E-01
RMM: 9 -0.158545632302E+04 0.77981E-02 -0.18269E-03 2526 0.247E-02 0.253E-01
RMM: 10 -0.158545587545E+04 0.44757E-03 -0.10134E-03 2493 0.203E-02 0.178E-01
RMM: 11 -0.158545568491E+04 0.19054E-03 -0.54500E-04 2446 0.155E-02 0.156E-01
RMM: 12 -0.158545541285E+04 0.27205E-03 -0.22786E-04 2357 0.103E-02 0.790E-02
RMM: 13 -0.158545533583E+04 0.77021E-04 -0.83806E-05 2272 0.609E-03 0.314E-02
RMM: 14 -0.158545533220E+04 0.36308E-05 -0.31986E-05 1654 0.332E-03
1013 T= 1514. E= -.14730984E+04 F= -.15854553E+04 E0= -.15854393E+04 EK= 0.56179E+02 SP= 0.56E+02 SK= 0.38E-03
Information: wavefunction orthogonal band 1210 0.8586
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158569151220E+04 -0.23618E+00 -0.12538E+00 2420 0.806E-01 0.597E-01
RMM: 2 -0.158574396996E+04 -0.52458E-01 -0.33879E-01 2922 0.298E-01 0.981E-01
RMM: 3 -0.158604641842E+04 -0.30245E+00 -0.63116E-02 2607 0.138E-01 0.366E+00
RMM: 4 -0.158587673711E+04 0.16968E+00 -0.39816E-02 2510 0.109E-01 0.297E+00
RMM: 5 -0.158586053269E+04 0.16204E-01 -0.23624E-02 2562 0.845E-02 0.198E+00
RMM: 6 -0.158576828468E+04 0.92248E-01 -0.14666E-02 2544 0.653E-02 0.938E-01
RMM: 7 -0.158572813335E+04 0.40151E-01 -0.61200E-03 2480 0.480E-02 0.322E-01
RMM: 8 -0.158574032676E+04 -0.12193E-01 -0.43456E-03 2535 0.347E-02 0.623E-01
RMM: 9 -0.158572750143E+04 0.12825E-01 -0.26019E-03 2530 0.285E-02 0.277E-01
RMM: 10 -0.158572684790E+04 0.65353E-03 -0.11647E-03 2473 0.219E-02 0.176E-01
RMM: 11 -0.158572683478E+04 0.13113E-04 -0.75006E-04 2485 0.174E-02 0.155E-01
RMM: 12 -0.158572654838E+04 0.28640E-03 -0.39936E-04 2473 0.129E-02 0.919E-02
RMM: 13 -0.158572633030E+04 0.21808E-03 -0.12482E-04 2312 0.752E-03 0.504E-02
RMM: 14 -0.158572630010E+04 0.30203E-04 -0.51050E-05 1837 0.424E-03 0.287E-02
RMM: 15 -0.158572629287E+04 0.72277E-05 -0.17763E-05 1428 0.267E-03
1014 T= 1521. E= -.14731000E+04 F= -.15857263E+04 E0= -.15857093E+04 EK= 0.56409E+02 SP= 0.56E+02 SK= 0.85E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158611131651E+04 -0.38502E+00 -0.12684E+00 2421 0.804E-01 0.588E-01
RMM: 2 -0.158615971920E+04 -0.48403E-01 -0.35210E-01 2937 0.298E-01 0.885E-01
RMM: 3 -0.158652365170E+04 -0.36393E+00 -0.62514E-02 2615 0.136E-01 0.398E+00
RMM: 4 -0.158615935773E+04 0.36429E+00 -0.26418E-02 2459 0.101E-01 0.942E-01
RMM: 5 -0.158619006906E+04 -0.30711E-01 -0.13512E-02 2597 0.675E-02 0.100E+00
RMM: 6 -0.158617160126E+04 0.18468E-01 -0.54622E-03 2533 0.387E-02 0.111E+00
RMM: 7 -0.158615239676E+04 0.19205E-01 -0.44986E-03 2557 0.361E-02 0.453E-01
RMM: 8 -0.158614839640E+04 0.40004E-02 -0.19281E-03 2469 0.280E-02 0.290E-01
RMM: 9 -0.158614855158E+04 -0.15519E-03 -0.11895E-03 2482 0.222E-02 0.247E-01
RMM: 10 -0.158615301824E+04 -0.44667E-02 -0.16216E-03 2679 0.207E-02 0.386E-01
RMM: 11 -0.158614773718E+04 0.52811E-02 -0.10831E-03 2621 0.187E-02 0.139E-01
RMM: 12 -0.158614759913E+04 0.13805E-03 -0.37850E-04 2449 0.126E-02 0.980E-02
RMM: 13 -0.158614741148E+04 0.18764E-03 -0.11721E-04 2305 0.719E-03 0.477E-02
RMM: 14 -0.158614737614E+04 0.35343E-04 -0.38090E-05 1739 0.390E-03 0.219E-02
RMM: 15 -0.158614737308E+04 0.30571E-05 -0.14331E-05 1395 0.239E-03
1015 T= 1530. E= -.14731129E+04 F= -.15861474E+04 E0= -.15861316E+04 EK= 0.56758E+02 SP= 0.56E+02 SK= 0.19E-02
Information: wavefunction orthogonal band 1204 0.8960
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158652975049E+04 -0.38237E+00 -0.12309E+00 2420 0.789E-01 0.593E-01
RMM: 2 -0.158663147426E+04 -0.10172E+00 -0.35119E-01 2923 0.295E-01 0.114E+00
RMM: 3 -0.158676147039E+04 -0.13000E+00 -0.59766E-02 2615 0.134E-01 0.312E+00
RMM: 4 -0.158672464831E+04 0.36822E-01 -0.46483E-02 2577 0.111E-01 0.200E+00
RMM: 5 -0.158693499166E+04 -0.21034E+00 -0.40097E-02 2592 0.101E-01 0.391E+00
RMM: 6 -0.158658674436E+04 0.34825E+00 -0.21264E-02 2528 0.828E-02 0.695E-01
RMM: 7 -0.158657299893E+04 0.13745E-01 -0.87181E-03 2582 0.523E-02 0.505E-01
RMM: 8 -0.158656813749E+04 0.48614E-02 -0.41068E-03 2533 0.335E-02 0.428E-01
RMM: 9 -0.158656541527E+04 0.27222E-02 -0.16532E-03 2435 0.265E-02 0.252E-01
RMM: 10 -0.158656497670E+04 0.43857E-03 -0.94576E-04 2455 0.203E-02 0.175E-01
RMM: 11 -0.158656497211E+04 0.45962E-05 -0.71054E-04 2499 0.168E-02 0.177E-01
RMM: 12 -0.158656458398E+04 0.38813E-03 -0.36813E-04 2455 0.129E-02 0.860E-02
RMM: 13 -0.158656450629E+04 0.77688E-04 -0.12993E-04 2326 0.764E-03 0.567E-02
RMM: 14 -0.158656447055E+04 0.35734E-04 -0.50701E-05 1882 0.440E-03 0.285E-02
RMM: 15 -0.158656446114E+04 0.94158E-05 -0.23931E-05 1536 0.299E-03
1016 T= 1538. E= -.14731308E+04 F= -.15865645E+04 E0= -.15865523E+04 EK= 0.57070E+02 SP= 0.56E+02 SK= 0.38E-02
Information: wavefunction orthogonal band 1210 0.8797
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158667331460E+04 -0.10884E+00 -0.12532E+00 2421 0.787E-01 0.592E-01
RMM: 2 -0.158682684442E+04 -0.15353E+00 -0.36705E-01 2920 0.300E-01 0.210E+00
RMM: 3 -0.158675910595E+04 0.67738E-01 -0.56233E-02 2618 0.133E-01 0.158E+00
RMM: 4 -0.158685381295E+04 -0.94707E-01 -0.35374E-02 2568 0.101E-01 0.242E+00
RMM: 5 -0.158687734517E+04 -0.23532E-01 -0.21144E-02 2528 0.773E-02 0.250E+00
RMM: 6 -0.158671230460E+04 0.16504E+00 -0.99627E-03 2491 0.617E-02 0.425E-01
RMM: 7 -0.158671143375E+04 0.87084E-03 -0.41929E-03 2545 0.394E-02 0.364E-01
RMM: 8 -0.158671137111E+04 0.62646E-04 -0.19862E-03 2476 0.271E-02 0.251E-01
RMM: 9 -0.158671620312E+04 -0.48320E-02 -0.19701E-03 2630 0.226E-02 0.350E-01
RMM: 10 -0.158671141434E+04 0.47888E-02 -0.12602E-03 2590 0.183E-02 0.212E-01
RMM: 11 -0.158671022029E+04 0.11941E-02 -0.63985E-04 2500 0.159E-02 0.112E-01
RMM: 12 -0.158671006992E+04 0.15036E-03 -0.22626E-04 2383 0.105E-02 0.564E-02
RMM: 13 -0.158671001354E+04 0.56384E-04 -0.73291E-05 2196 0.544E-03 0.382E-02
RMM: 14 -0.158670999824E+04 0.15305E-04 -0.29742E-05 1657 0.334E-03 0.245E-02
RMM: 15 -0.158670998682E+04 0.11411E-04 -0.13221E-05 1378 0.230E-03 0.191E-02
RMM: 16 -0.158670998253E+04 0.42957E-05 -0.70890E-06 1373 0.166E-03
1017 T= 1538. E= -.14731541E+04 F= -.15867100E+04 E0= -.15867019E+04 EK= 0.57069E+02 SP= 0.56E+02 SK= 0.69E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158630043231E+04 0.40955E+00 -0.13666E+00 2422 0.813E-01 0.605E-01
RMM: 2 -0.158676300388E+04 -0.46257E+00 -0.41542E-01 2905 0.320E-01 0.391E+00
RMM: 3 -0.158635445641E+04 0.40855E+00 -0.69796E-02 2546 0.151E-01 0.106E+00
RMM: 4 -0.158670164399E+04 -0.34719E+00 -0.60105E-02 2606 0.125E-01 0.409E+00
RMM: 5 -0.158650494532E+04 0.19670E+00 -0.38213E-02 2548 0.103E-01 0.227E+00
RMM: 6 -0.158634358539E+04 0.16136E+00 -0.14058E-02 2474 0.750E-02 0.372E-01
RMM: 7 -0.158635654783E+04 -0.12962E-01 -0.86383E-03 2638 0.446E-02 0.547E-01
RMM: 8 -0.158634476808E+04 0.11780E-01 -0.43330E-03 2519 0.348E-02 0.415E-01
RMM: 9 -0.158634071368E+04 0.40544E-02 -0.19092E-03 2480 0.271E-02 0.217E-01
RMM: 10 -0.158634049937E+04 0.21432E-03 -0.10712E-03 2453 0.209E-02 0.182E-01
RMM: 11 -0.158634004988E+04 0.44949E-03 -0.53598E-04 2433 0.157E-02 0.129E-01
RMM: 12 -0.158633985412E+04 0.19576E-03 -0.23044E-04 2390 0.101E-02 0.783E-02
RMM: 13 -0.158633978408E+04 0.70037E-04 -0.89421E-05 2306 0.619E-03 0.393E-02
RMM: 14 -0.158633976730E+04 0.16778E-04 -0.43366E-05 1742 0.373E-03 0.276E-02
RMM: 15 -0.158633975909E+04 0.82097E-05 -0.17319E-05 1419 0.257E-03
1018 T= 1524. E= -.14731439E+04 F= -.15863398E+04 E0= -.15863353E+04 EK= 0.56550E+02 SP= 0.57E+02 SK= 0.10E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158550619181E+04 0.83358E+00 -0.14521E+00 2421 0.839E-01 0.596E-01
RMM: 2 -0.158575331128E+04 -0.24712E+00 -0.41547E-01 2902 0.327E-01 0.220E+00
RMM: 3 -0.158562321159E+04 0.13010E+00 -0.66786E-02 2606 0.144E-01 0.219E+00
RMM: 4 -0.158563487457E+04 -0.11663E-01 -0.51382E-02 2654 0.113E-01 0.143E+00
RMM: 5 -0.158565368664E+04 -0.18812E-01 -0.21718E-02 2470 0.856E-02 0.210E+00
RMM: 6 -0.158556818931E+04 0.85497E-01 -0.87744E-03 2489 0.534E-02 0.943E-01
RMM: 7 -0.158554777820E+04 0.20411E-01 -0.47367E-03 2490 0.430E-02 0.290E-01
RMM: 8 -0.158555812643E+04 -0.10348E-01 -0.45110E-03 2579 0.351E-02 0.590E-01
RMM: 9 -0.158554882604E+04 0.93004E-02 -0.27960E-03 2554 0.290E-02 0.293E-01
RMM: 10 -0.158554747604E+04 0.13500E-02 -0.14190E-03 2496 0.238E-02 0.223E-01
RMM: 11 -0.158554704669E+04 0.42935E-03 -0.73402E-04 2462 0.176E-02 0.168E-01
RMM: 12 -0.158554675229E+04 0.29439E-03 -0.30824E-04 2402 0.120E-02 0.719E-02
RMM: 13 -0.158554670547E+04 0.46821E-04 -0.10045E-04 2314 0.678E-03 0.419E-02
RMM: 14 -0.158554667405E+04 0.31422E-04 -0.45980E-05 1795 0.390E-03 0.294E-02
RMM: 15 -0.158554666415E+04 0.99037E-05 -0.18131E-05 1440 0.269E-03
1019 T= 1499. E= -.14731131E+04 F= -.15855467E+04 E0= -.15855448E+04 EK= 0.55609E+02 SP= 0.57E+02 SK= 0.11E-01
Information: wavefunction orthogonal band 1210 0.8547
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158468154622E+04 0.86513E+00 -0.14219E+00 2420 0.835E-01 0.552E-01
RMM: 2 -0.158476859102E+04 -0.87045E-01 -0.39363E-01 2921 0.319E-01 0.123E+00
RMM: 3 -0.158482965344E+04 -0.61062E-01 -0.60723E-02 2675 0.135E-01 0.217E+00
RMM: 4 -0.158481578602E+04 0.13867E-01 -0.33504E-02 2546 0.101E-01 0.151E+00
RMM: 5 -0.158488824470E+04 -0.72459E-01 -0.18188E-02 2507 0.738E-02 0.282E+00
RMM: 6 -0.158472517677E+04 0.16307E+00 -0.81342E-03 2491 0.549E-02 0.478E-01
RMM: 7 -0.158473213982E+04 -0.69631E-02 -0.52466E-03 2549 0.423E-02 0.468E-01
RMM: 8 -0.158472775644E+04 0.43834E-02 -0.31769E-03 2542 0.296E-02 0.448E-01
RMM: 9 -0.158472339007E+04 0.43664E-02 -0.15615E-03 2473 0.249E-02 0.233E-01
RMM: 10 -0.158472331965E+04 0.70425E-04 -0.11766E-03 2513 0.221E-02 0.204E-01
RMM: 11 -0.158472319451E+04 0.12514E-03 -0.70801E-04 2489 0.170E-02 0.169E-01
RMM: 12 -0.158472276978E+04 0.42473E-03 -0.30296E-04 2404 0.118E-02 0.695E-02
RMM: 13 -0.158472269301E+04 0.76763E-04 -0.96962E-05 2333 0.631E-03 0.368E-02
RMM: 14 -0.158472268521E+04 0.78041E-05 -0.37797E-05 1697 0.357E-03
1020 T= 1473. E= -.14730819E+04 F= -.15847227E+04 E0= -.15847225E+04 EK= 0.54641E+02 SP= 0.57E+02 SK= 0.98E-02
Information: wavefunction orthogonal band 1204 0.8898
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158421985457E+04 0.50284E+00 -0.13137E+00 2420 0.797E-01 0.543E-01
RMM: 2 -0.158425843709E+04 -0.38583E-01 -0.38329E-01 2944 0.307E-01 0.510E-01
RMM: 3 -0.158451737512E+04 -0.25894E+00 -0.66675E-02 2568 0.147E-01 0.344E+00
RMM: 4 -0.158436602414E+04 0.15135E+00 -0.32052E-02 2515 0.101E-01 0.194E+00
RMM: 5 -0.158427870759E+04 0.87317E-01 -0.14187E-02 2523 0.722E-02 0.120E+00
RMM: 6 -0.158432256406E+04 -0.43856E-01 -0.92678E-03 2601 0.485E-02 0.149E+00
RMM: 7 -0.158426488823E+04 0.57676E-01 -0.47856E-03 2508 0.401E-02 0.381E-01
RMM: 8 -0.158426987049E+04 -0.49823E-02 -0.33451E-03 2565 0.312E-02 0.487E-01
RMM: 9 -0.158426091242E+04 0.89581E-02 -0.18717E-03 2526 0.244E-02 0.247E-01
RMM: 10 -0.158426041287E+04 0.49955E-03 -0.89502E-04 2457 0.197E-02 0.175E-01
RMM: 11 -0.158426078432E+04 -0.37145E-03 -0.74560E-04 2522 0.169E-02 0.162E-01
RMM: 12 -0.158426022496E+04 0.55936E-03 -0.39833E-04 2471 0.128E-02 0.987E-02
RMM: 13 -0.158426003714E+04 0.18782E-03 -0.12337E-04 2314 0.741E-03 0.492E-02
RMM: 14 -0.158426000536E+04 0.31783E-04 -0.46646E-05 1794 0.420E-03 0.293E-02
RMM: 15 -0.158425999943E+04 0.59272E-05 -0.16108E-05 1403 0.249E-03
1021 T= 1456. E= -.14730848E+04 F= -.15842600E+04 E0= -.15842611E+04 EK= 0.54027E+02 SP= 0.57E+02 SK= 0.63E-02
Information: wavefunction orthogonal band 1208 0.8824
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158415158352E+04 0.10842E+00 -0.12880E+00 2423 0.782E-01 0.554E-01
RMM: 2 -0.158419174985E+04 -0.40166E-01 -0.38451E-01 2960 0.303E-01 0.505E-01
RMM: 3 -0.158473337018E+04 -0.54162E+00 -0.73028E-02 2567 0.149E-01 0.484E+00
RMM: 4 -0.158422803511E+04 0.50534E+00 -0.32511E-02 2472 0.108E-01 0.139E+00
RMM: 5 -0.158423175971E+04 -0.37246E-02 -0.18092E-02 2516 0.815E-02 0.148E+00
RMM: 6 -0.158424960737E+04 -0.17848E-01 -0.10289E-02 2588 0.506E-02 0.128E+00
RMM: 7 -0.158419448746E+04 0.55120E-01 -0.45336E-03 2483 0.396E-02 0.332E-01
RMM: 8 -0.158420421881E+04 -0.97314E-02 -0.43047E-03 2614 0.324E-02 0.568E-01
RMM: 9 -0.158419230550E+04 0.11913E-01 -0.21566E-03 2529 0.262E-02 0.246E-01
RMM: 10 -0.158419161446E+04 0.69104E-03 -0.88365E-04 2447 0.197E-02 0.167E-01
RMM: 11 -0.158419195380E+04 -0.33934E-03 -0.83807E-04 2580 0.165E-02 0.167E-01
RMM: 12 -0.158419133835E+04 0.61546E-03 -0.38581E-04 2460 0.128E-02 0.756E-02
RMM: 13 -0.158419123442E+04 0.10392E-03 -0.12325E-04 2321 0.759E-03 0.381E-02
RMM: 14 -0.158419122321E+04 0.11215E-04 -0.40194E-05 1713 0.385E-03 0.250E-02
RMM: 15 -0.158419122297E+04 0.24056E-06 -0.13465E-05 1381 0.230E-03
1022 T= 1451. E= -.14731025E+04 F= -.15841912E+04 E0= -.15841929E+04 EK= 0.53832E+02 SP= 0.57E+02 SK= 0.29E-02
Information: wavefunction orthogonal band 1207 0.8775
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158424705984E+04 -0.55837E-01 -0.13301E+00 2420 0.806E-01 0.614E-01
RMM: 2 -0.158436666863E+04 -0.11961E+00 -0.39029E-01 2942 0.310E-01 0.178E+00
RMM: 3 -0.158437870419E+04 -0.12036E-01 -0.59137E-02 2607 0.137E-01 0.197E+00
RMM: 4 -0.158443778243E+04 -0.59078E-01 -0.37660E-02 2531 0.108E-01 0.315E+00
RMM: 5 -0.158442100173E+04 0.16781E-01 -0.21985E-02 2528 0.832E-02 0.202E+00
RMM: 6 -0.158430170773E+04 0.11929E+00 -0.10575E-02 2490 0.620E-02 0.646E-01
RMM: 7 -0.158428777927E+04 0.13928E-01 -0.38109E-03 2459 0.406E-02 0.344E-01
RMM: 8 -0.158428928999E+04 -0.15107E-02 -0.26278E-03 2563 0.289E-02 0.350E-01
RMM: 9 -0.158429177732E+04 -0.24873E-02 -0.22407E-03 2603 0.245E-02 0.374E-01
RMM: 10 -0.158428689790E+04 0.48794E-02 -0.11779E-03 2515 0.205E-02 0.183E-01
RMM: 11 -0.158428678107E+04 0.11682E-03 -0.63760E-04 2477 0.164E-02 0.143E-01
RMM: 12 -0.158428659571E+04 0.18537E-03 -0.28473E-04 2412 0.116E-02 0.877E-02
RMM: 13 -0.158428651433E+04 0.81376E-04 -0.10380E-04 2297 0.684E-03 0.487E-02
RMM: 14 -0.158428649416E+04 0.20169E-04 -0.39678E-05 1727 0.401E-03 0.266E-02
RMM: 15 -0.158428648854E+04 0.56273E-05 -0.16788E-05 1392 0.256E-03
1023 T= 1451. E= -.14731188E+04 F= -.15842865E+04 E0= -.15842884E+04 EK= 0.53846E+02 SP= 0.57E+02 SK= 0.74E-03
Information: wavefunction orthogonal band 1209 0.8933
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158426659676E+04 0.19897E-01 -0.13642E+00 2420 0.824E-01 0.638E-01
RMM: 2 -0.158442201998E+04 -0.15542E+00 -0.39172E-01 2928 0.313E-01 0.177E+00
RMM: 3 -0.158441832311E+04 0.36969E-02 -0.62141E-02 2636 0.139E-01 0.256E+00
RMM: 4 -0.158446916119E+04 -0.50838E-01 -0.55255E-02 2606 0.120E-01 0.219E+00
RMM: 5 -0.158462233112E+04 -0.15317E+00 -0.34666E-02 2542 0.102E-01 0.343E+00
RMM: 6 -0.158431567611E+04 0.30666E+00 -0.13969E-02 2471 0.705E-02 0.731E-01
RMM: 7 -0.158430878172E+04 0.68944E-02 -0.66221E-03 2551 0.490E-02 0.333E-01
RMM: 8 -0.158431507570E+04 -0.62940E-02 -0.40176E-03 2556 0.332E-02 0.562E-01
RMM: 9 -0.158430702957E+04 0.80461E-02 -0.21954E-03 2507 0.267E-02 0.280E-01
RMM: 10 -0.158430618039E+04 0.84919E-03 -0.11392E-03 2472 0.219E-02 0.156E-01
RMM: 11 -0.158430638107E+04 -0.20069E-03 -0.68540E-04 2453 0.171E-02 0.155E-01
RMM: 12 -0.158430602821E+04 0.35286E-03 -0.31903E-04 2426 0.122E-02 0.941E-02
RMM: 13 -0.158430593876E+04 0.89448E-04 -0.12727E-04 2319 0.753E-03 0.577E-02
RMM: 14 -0.158430592256E+04 0.16207E-04 -0.53724E-05 1905 0.452E-03 0.321E-02
RMM: 15 -0.158430590466E+04 0.17895E-04 -0.29110E-05 1617 0.301E-03 0.206E-02
RMM: 16 -0.158430589740E+04 0.72573E-05 -0.11033E-05 1375 0.202E-03
1024 T= 1451. E= -.14731230E+04 F= -.15843059E+04 E0= -.15843081E+04 EK= 0.53839E+02 SP= 0.57E+02 SK= 0.70E-07
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158412759068E+04 0.17831E+00 -0.14547E+00 2420 0.845E-01 0.656E-01
RMM: 2 -0.158423886381E+04 -0.11127E+00 -0.42829E-01 2933 0.324E-01 0.132E+00
RMM: 3 -0.158438241269E+04 -0.14355E+00 -0.68971E-02 2620 0.145E-01 0.317E+00
RMM: 4 -0.158440971308E+04 -0.27300E-01 -0.57373E-02 2540 0.127E-01 0.312E+00
RMM: 5 -0.158454109389E+04 -0.13138E+00 -0.43273E-02 2576 0.110E-01 0.351E+00
RMM: 6 -0.158418434383E+04 0.35675E+00 -0.20318E-02 2504 0.834E-02 0.708E-01
RMM: 7 -0.158417500218E+04 0.93416E-02 -0.85822E-03 2575 0.530E-02 0.461E-01
RMM: 8 -0.158418026573E+04 -0.52636E-02 -0.45439E-03 2541 0.354E-02 0.509E-01
RMM: 9 -0.158417211135E+04 0.81544E-02 -0.20444E-03 2465 0.273E-02 0.273E-01
RMM: 10 -0.158417179192E+04 0.31943E-03 -0.12405E-03 2487 0.221E-02 0.209E-01
RMM: 11 -0.158417156090E+04 0.23102E-03 -0.76452E-04 2478 0.179E-02 0.202E-01
RMM: 12 -0.158417119440E+04 0.36650E-03 -0.39723E-04 2444 0.137E-02 0.841E-02
RMM: 13 -0.158417113085E+04 0.63548E-04 -0.15676E-04 2335 0.854E-03 0.537E-02
RMM: 14 -0.158417111051E+04 0.20346E-04 -0.71189E-05 2163 0.512E-03 0.374E-02
RMM: 15 -0.158417108978E+04 0.20732E-04 -0.30426E-05 1631 0.335E-03 0.219E-02
RMM: 16 -0.158417107730E+04 0.12480E-04 -0.13659E-05 1374 0.233E-03 0.155E-02
RMM: 17 -0.158417107728E+04 0.20314E-07 -0.64120E-06 1363 0.157E-03
1025 T= 1448. E= -.14731304E+04 F= -.15841711E+04 E0= -.15841712E+04 EK= 0.53718E+02 SP= 0.57E+02 SK= 0.76E-03
Information: wavefunction orthogonal band 1206 0.8613
Information: wavefunction orthogonal band 1207 0.8829
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158383912256E+04 0.33195E+00 -0.14828E+00 2421 0.853E-01 0.604E-01
RMM: 2 -0.158389038423E+04 -0.51262E-01 -0.42381E-01 2950 0.325E-01 0.681E-01
RMM: 3 -0.158442581553E+04 -0.53543E+00 -0.75863E-02 2588 0.150E-01 0.497E+00
RMM: 4 -0.158395637133E+04 0.46944E+00 -0.37227E-02 2457 0.117E-01 0.137E+00
RMM: 5 -0.158392885905E+04 0.27512E-01 -0.16762E-02 2553 0.772E-02 0.143E+00
RMM: 6 -0.158389783811E+04 0.31021E-01 -0.78454E-03 2585 0.455E-02 0.736E-01
RMM: 7 -0.158388517702E+04 0.12661E-01 -0.40491E-03 2484 0.387E-02 0.391E-01
RMM: 8 -0.158388509361E+04 0.83402E-04 -0.20952E-03 2470 0.284E-02 0.378E-01
RMM: 9 -0.158388843752E+04 -0.33439E-02 -0.19616E-03 2590 0.238E-02 0.364E-01
RMM: 10 -0.158388379352E+04 0.46440E-02 -0.14040E-03 2571 0.213E-02 0.216E-01
RMM: 11 -0.158388332402E+04 0.46950E-03 -0.86790E-04 2516 0.187E-02 0.180E-01
RMM: 12 -0.158388298689E+04 0.33713E-03 -0.38477E-04 2429 0.136E-02 0.865E-02
RMM: 13 -0.158388290692E+04 0.79968E-04 -0.12850E-04 2336 0.744E-03 0.583E-02
RMM: 14 -0.158388287193E+04 0.34997E-04 -0.44448E-05 1815 0.434E-03 0.319E-02
RMM: 15 -0.158388286465E+04 0.72756E-05 -0.19415E-05 1452 0.272E-03
1026 T= 1442. E= -.14731308E+04 F= -.15838829E+04 E0= -.15838759E+04 EK= 0.53496E+02 SP= 0.57E+02 SK= 0.34E-02
Information: wavefunction orthogonal band 1208 0.8946
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158344649075E+04 0.43638E+00 -0.14415E+00 2421 0.853E-01 0.614E-01
RMM: 2 -0.158354206395E+04 -0.95573E-01 -0.38431E-01 2925 0.321E-01 0.124E+00
RMM: 3 -0.158364524595E+04 -0.10318E+00 -0.62804E-02 2650 0.138E-01 0.283E+00
RMM: 4 -0.158370560286E+04 -0.60357E-01 -0.48824E-02 2531 0.117E-01 0.302E+00
RMM: 5 -0.158379519578E+04 -0.89593E-01 -0.38877E-02 2588 0.103E-01 0.302E+00
RMM: 6 -0.158349673190E+04 0.29846E+00 -0.17996E-02 2509 0.790E-02 0.635E-01
RMM: 7 -0.158349067368E+04 0.60582E-02 -0.78110E-03 2562 0.501E-02 0.441E-01
RMM: 8 -0.158349515059E+04 -0.44769E-02 -0.51639E-03 2596 0.355E-02 0.556E-01
RMM: 9 -0.158348682487E+04 0.83257E-02 -0.23506E-03 2480 0.293E-02 0.239E-01
RMM: 10 -0.158348655865E+04 0.26622E-03 -0.12860E-03 2482 0.226E-02 0.191E-01
RMM: 11 -0.158348644899E+04 0.10967E-03 -0.80118E-04 2482 0.180E-02 0.218E-01
RMM: 12 -0.158348599249E+04 0.45649E-03 -0.37471E-04 2432 0.134E-02 0.958E-02
RMM: 13 -0.158348589609E+04 0.96401E-04 -0.14484E-04 2336 0.817E-03 0.518E-02
RMM: 14 -0.158348587471E+04 0.21379E-04 -0.60711E-05 2072 0.475E-03 0.371E-02
RMM: 15 -0.158348585089E+04 0.23823E-04 -0.27031E-05 1594 0.321E-03 0.197E-02
RMM: 16 -0.158348584786E+04 0.30270E-05 -0.11742E-05 1372 0.218E-03
1027 T= 1435. E= -.14731287E+04 F= -.15834858E+04 E0= -.15834688E+04 EK= 0.53219E+02 SP= 0.57E+02 SK= 0.85E-02
Information: wavefunction orthogonal band 1210 0.8934
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158296753107E+04 0.51832E+00 -0.14569E+00 2420 0.870E-01 0.625E-01
RMM: 2 -0.158306518694E+04 -0.97656E-01 -0.37215E-01 2918 0.325E-01 0.146E+00
RMM: 3 -0.158314109491E+04 -0.75908E-01 -0.63117E-02 2638 0.140E-01 0.241E+00
RMM: 4 -0.158315393172E+04 -0.12837E-01 -0.40081E-02 2509 0.111E-01 0.288E+00
RMM: 5 -0.158319267399E+04 -0.38742E-01 -0.24678E-02 2526 0.880E-02 0.258E+00
RMM: 6 -0.158302104616E+04 0.17163E+00 -0.12340E-02 2494 0.670E-02 0.730E-01
RMM: 7 -0.158300810116E+04 0.12945E-01 -0.49876E-03 2479 0.460E-02 0.399E-01
RMM: 8 -0.158301696450E+04 -0.88633E-02 -0.46530E-03 2585 0.344E-02 0.619E-01
RMM: 9 -0.158300715345E+04 0.98111E-02 -0.29094E-03 2562 0.301E-02 0.308E-01
RMM: 10 -0.158300588206E+04 0.12714E-02 -0.13790E-03 2483 0.240E-02 0.185E-01
RMM: 11 -0.158300585107E+04 0.30985E-04 -0.84274E-04 2476 0.188E-02 0.169E-01
RMM: 12 -0.158300563717E+04 0.21390E-03 -0.37243E-04 2421 0.133E-02 0.109E-01
RMM: 13 -0.158300546215E+04 0.17503E-03 -0.13447E-04 2332 0.780E-03 0.575E-02
RMM: 14 -0.158300542961E+04 0.32537E-04 -0.57643E-05 1974 0.456E-03 0.344E-02
RMM: 15 -0.158300541817E+04 0.11445E-04 -0.23019E-05 1550 0.301E-03 0.236E-02
RMM: 16 -0.158300541666E+04 0.15090E-05 -0.11150E-05 1370 0.211E-03
1028 T= 1426. E= -.14731208E+04 F= -.15830054E+04 E0= -.15829802E+04 EK= 0.52920E+02 SP= 0.57E+02 SK= 0.17E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158250008093E+04 0.50534E+00 -0.15674E+00 2420 0.901E-01 0.645E-01
RMM: 2 -0.158256157819E+04 -0.61497E-01 -0.40136E-01 2916 0.334E-01 0.705E-01
RMM: 3 -0.158302843538E+04 -0.46686E+00 -0.82871E-02 2630 0.153E-01 0.432E+00
RMM: 4 -0.158271435117E+04 0.31408E+00 -0.50977E-02 2492 0.127E-01 0.272E+00
RMM: 5 -0.158281916958E+04 -0.10482E+00 -0.35616E-02 2531 0.106E-01 0.328E+00
RMM: 6 -0.158255878682E+04 0.26038E+00 -0.16613E-02 2493 0.762E-02 0.824E-01
RMM: 7 -0.158254442870E+04 0.14358E-01 -0.74277E-03 2517 0.527E-02 0.407E-01
RMM: 8 -0.158255237199E+04 -0.79433E-02 -0.54538E-03 2570 0.377E-02 0.680E-01
RMM: 9 -0.158254230131E+04 0.10071E-01 -0.29480E-03 2521 0.318E-02 0.277E-01
RMM: 10 -0.158254172710E+04 0.57422E-03 -0.15069E-03 2477 0.247E-02 0.233E-01
RMM: 11 -0.158254182219E+04 -0.95092E-04 -0.11685E-03 2532 0.212E-02 0.193E-01
RMM: 12 -0.158254108531E+04 0.73688E-03 -0.52404E-04 2452 0.153E-02 0.112E-01
RMM: 13 -0.158254090375E+04 0.18156E-03 -0.17690E-04 2367 0.892E-03 0.497E-02
RMM: 14 -0.158254089965E+04 0.41028E-05 -0.72349E-05 2173 0.490E-03
1029 T= 1421. E= -.14731059E+04 F= -.15825409E+04 E0= -.15825117E+04 EK= 0.52707E+02 SP= 0.57E+02 SK= 0.30E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158221453192E+04 0.32637E+00 -0.15248E+00 2421 0.885E-01 0.639E-01
RMM: 2 -0.158231855891E+04 -0.10403E+00 -0.40497E-01 2933 0.331E-01 0.168E+00
RMM: 3 -0.158238895571E+04 -0.70397E-01 -0.65932E-02 2619 0.143E-01 0.244E+00
RMM: 4 -0.158255996911E+04 -0.17101E+00 -0.38046E-02 2515 0.109E-01 0.398E+00
RMM: 5 -0.158228141617E+04 0.27855E+00 -0.19385E-02 2506 0.834E-02 0.116E+00
RMM: 6 -0.158225753402E+04 0.23882E-01 -0.70436E-03 2457 0.592E-02 0.349E-01
RMM: 7 -0.158226985430E+04 -0.12320E-01 -0.54538E-03 2565 0.395E-02 0.606E-01
RMM: 8 -0.158226286806E+04 0.69862E-02 -0.41925E-03 2612 0.322E-02 0.408E-01
RMM: 9 -0.158226240442E+04 0.46364E-03 -0.25248E-03 2579 0.271E-02 0.372E-01
RMM: 10 -0.158225880986E+04 0.35946E-02 -0.16809E-03 2575 0.220E-02 0.278E-01
RMM: 11 -0.158225836881E+04 0.44105E-03 -0.12356E-03 2592 0.194E-02 0.202E-01
RMM: 12 -0.158225663892E+04 0.17299E-02 -0.43779E-04 2454 0.133E-02 0.818E-02
RMM: 13 -0.158225651724E+04 0.12168E-03 -0.13849E-04 2313 0.790E-03 0.494E-02
RMM: 14 -0.158225649422E+04 0.23017E-04 -0.51400E-05 1919 0.434E-03 0.307E-02
RMM: 15 -0.158225647939E+04 0.14831E-04 -0.19244E-05 1484 0.271E-03 0.160E-02
RMM: 16 -0.158225647630E+04 0.30972E-05 -0.79368E-06 1369 0.176E-03
1030 T= 1421. E= -.14731000E+04 F= -.15822565E+04 E0= -.15822266E+04 EK= 0.52734E+02 SP= 0.56E+02 SK= 0.47E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158217241829E+04 0.84061E-01 -0.15503E+00 2420 0.882E-01 0.617E-01
RMM: 2 -0.158221553564E+04 -0.43117E-01 -0.43067E-01 2946 0.334E-01 0.561E-01
RMM: 3 -0.158284250816E+04 -0.62697E+00 -0.86055E-02 2569 0.163E-01 0.550E+00
RMM: 4 -0.158227582892E+04 0.56668E+00 -0.41313E-02 2453 0.122E-01 0.140E+00
RMM: 5 -0.158238531635E+04 -0.10949E+00 -0.24283E-02 2580 0.869E-02 0.265E+00
RMM: 6 -0.158223642061E+04 0.14890E+00 -0.12085E-02 2501 0.633E-02 0.812E-01
RMM: 7 -0.158222246694E+04 0.13954E-01 -0.60947E-03 2535 0.449E-02 0.419E-01
RMM: 8 -0.158222326522E+04 -0.79828E-03 -0.32973E-03 2498 0.336E-02 0.495E-01
RMM: 9 -0.158222135316E+04 0.19121E-02 -0.24378E-03 2535 0.276E-02 0.400E-01
RMM: 10 -0.158221804162E+04 0.33115E-02 -0.13786E-03 2507 0.230E-02 0.208E-01
RMM: 11 -0.158221814852E+04 -0.10691E-03 -0.10195E-03 2523 0.199E-02 0.217E-01
RMM: 12 -0.158221743984E+04 0.70868E-03 -0.50591E-04 2461 0.152E-02 0.111E-01
RMM: 13 -0.158221732719E+04 0.11265E-03 -0.17678E-04 2344 0.914E-03 0.525E-02
RMM: 14 -0.158221731414E+04 0.13044E-04 -0.62454E-05 2037 0.475E-03 0.370E-02
RMM: 15 -0.158221729227E+04 0.21877E-04 -0.24813E-05 1587 0.299E-03 0.206E-02
RMM: 16 -0.158221728932E+04 0.29483E-05 -0.95625E-06 1370 0.193E-03
1031 T= 1430. E= -.14731021E+04 F= -.15822173E+04 E0= -.15821884E+04 EK= 0.53068E+02 SP= 0.56E+02 SK= 0.66E-01
Information: wavefunction orthogonal band 1204 0.8242
Information: wavefunction orthogonal band 1210 0.8747
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158238920572E+04 -0.17191E+00 -0.15568E+00 2420 0.891E-01 0.656E-01
RMM: 2 -0.158252696897E+04 -0.13776E+00 -0.42360E-01 2930 0.334E-01 0.175E+00
RMM: 3 -0.158255916748E+04 -0.32199E-01 -0.65572E-02 2617 0.143E-01 0.256E+00
RMM: 4 -0.158264551958E+04 -0.86352E-01 -0.57258E-02 2571 0.123E-01 0.302E+00
RMM: 5 -0.158275195879E+04 -0.10644E+00 -0.39906E-02 2557 0.107E-01 0.302E+00
RMM: 6 -0.158244987485E+04 0.30208E+00 -0.17922E-02 2501 0.779E-02 0.862E-01
RMM: 7 -0.158243372322E+04 0.16152E-01 -0.80864E-03 2519 0.535E-02 0.373E-01
RMM: 8 -0.158243618996E+04 -0.24667E-02 -0.47566E-03 2594 0.366E-02 0.401E-01
RMM: 9 -0.158243940541E+04 -0.32154E-02 -0.31282E-03 2539 0.304E-02 0.483E-01
RMM: 10 -0.158243289727E+04 0.65081E-02 -0.17440E-03 2514 0.247E-02 0.219E-01
RMM: 11 -0.158243278181E+04 0.11546E-03 -0.94574E-04 2476 0.200E-02 0.224E-01
RMM: 12 -0.158243227480E+04 0.50701E-03 -0.43693E-04 2432 0.144E-02 0.109E-01
RMM: 13 -0.158243217306E+04 0.10174E-03 -0.17110E-04 2338 0.887E-03 0.673E-02
RMM: 14 -0.158243212723E+04 0.45826E-04 -0.63815E-05 2142 0.524E-03 0.392E-02
RMM: 15 -0.158243211190E+04 0.15339E-04 -0.29289E-05 1626 0.334E-03 0.246E-02
RMM: 16 -0.158243210804E+04 0.38518E-05 -0.13246E-05 1378 0.232E-03
1032 T= 1448. E= -.14730992E+04 F= -.15824321E+04 E0= -.15824064E+04 EK= 0.53725E+02 SP= 0.56E+02 SK= 0.84E-01
Information: wavefunction orthogonal band 1209 0.8545
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158290393803E+04 -0.47183E+00 -0.15521E+00 2420 0.888E-01 0.664E-01
RMM: 2 -0.158304054785E+04 -0.13661E+00 -0.42512E-01 2936 0.333E-01 0.204E+00
RMM: 3 -0.158305227601E+04 -0.11728E-01 -0.64657E-02 2612 0.143E-01 0.232E+00
RMM: 4 -0.158316167409E+04 -0.10940E+00 -0.39530E-02 2551 0.109E-01 0.287E+00
RMM: 5 -0.158302721188E+04 0.13446E+00 -0.19177E-02 2496 0.800E-02 0.155E+00
RMM: 6 -0.158295699039E+04 0.70221E-01 -0.10086E-02 2518 0.574E-02 0.564E-01
RMM: 7 -0.158295143705E+04 0.55533E-02 -0.48492E-03 2512 0.411E-02 0.449E-01
RMM: 8 -0.158295596081E+04 -0.45238E-02 -0.37791E-03 2573 0.327E-02 0.549E-01
RMM: 9 -0.158294979707E+04 0.61637E-02 -0.26276E-03 2557 0.284E-02 0.324E-01
RMM: 10 -0.158294787474E+04 0.19223E-02 -0.13866E-03 2497 0.236E-02 0.197E-01
RMM: 11 -0.158294771273E+04 0.16201E-03 -0.70187E-04 2437 0.177E-02 0.146E-01
RMM: 12 -0.158294746524E+04 0.24749E-03 -0.27986E-04 2404 0.114E-02 0.112E-01
RMM: 13 -0.158294734007E+04 0.12518E-03 -0.11047E-04 2314 0.728E-03 0.425E-02
RMM: 14 -0.158294732925E+04 0.10815E-04 -0.50071E-05 1832 0.414E-03 0.311E-02
RMM: 15 -0.158294731922E+04 0.10036E-04 -0.18191E-05 1457 0.270E-03 0.179E-02
RMM: 16 -0.158294731478E+04 0.44373E-05 -0.85563E-06 1367 0.185E-03
1033 T= 1475. E= -.14731012E+04 F= -.15829473E+04 E0= -.15829257E+04 EK= 0.54731E+02 SP= 0.55E+02 SK= 0.97E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158369072112E+04 -0.74340E+00 -0.15801E+00 2420 0.898E-01 0.669E-01
RMM: 2 -0.158374086395E+04 -0.50143E-01 -0.42273E-01 2942 0.333E-01 0.682E-01
RMM: 3 -0.158447127063E+04 -0.73041E+00 -0.92039E-02 2575 0.162E-01 0.579E+00
RMM: 4 -0.158382293260E+04 0.64834E+00 -0.42601E-02 2458 0.127E-01 0.165E+00
RMM: 5 -0.158379290246E+04 0.30030E-01 -0.18413E-02 2522 0.825E-02 0.152E+00
RMM: 6 -0.158375476289E+04 0.38140E-01 -0.10342E-02 2630 0.499E-02 0.821E-01
RMM: 7 -0.158373811295E+04 0.16650E-01 -0.47044E-03 2483 0.419E-02 0.450E-01
RMM: 8 -0.158373814423E+04 -0.31283E-04 -0.23620E-03 2467 0.302E-02 0.388E-01
RMM: 9 -0.158373853956E+04 -0.39533E-03 -0.18655E-03 2527 0.241E-02 0.381E-01
RMM: 10 -0.158373545436E+04 0.30852E-02 -0.14082E-03 2528 0.229E-02 0.223E-01
RMM: 11 -0.158373541054E+04 0.43824E-04 -0.89112E-04 2505 0.192E-02 0.161E-01
RMM: 12 -0.158373488597E+04 0.52456E-03 -0.37177E-04 2435 0.131E-02 0.775E-02
RMM: 13 -0.158373477285E+04 0.11312E-03 -0.11068E-04 2323 0.700E-03 0.439E-02
RMM: 14 -0.158373475644E+04 0.16415E-04 -0.43060E-05 1748 0.387E-03 0.307E-02
RMM: 15 -0.158373475244E+04 0.39946E-05 -0.18110E-05 1455 0.260E-03
1034 T= 1510. E= -.14731140E+04 F= -.15837348E+04 E0= -.15837142E+04 EK= 0.56031E+02 SP= 0.54E+02 SK= 0.10E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158454423039E+04 -0.80947E+00 -0.15270E+00 2420 0.883E-01 0.680E-01
RMM: 2 -0.158467619047E+04 -0.13196E+00 -0.41976E-01 2933 0.329E-01 0.181E+00
RMM: 3 -0.158471923207E+04 -0.43042E-01 -0.65584E-02 2601 0.144E-01 0.263E+00
RMM: 4 -0.158481699729E+04 -0.97765E-01 -0.55939E-02 2632 0.118E-01 0.254E+00
RMM: 5 -0.158476403962E+04 0.52958E-01 -0.26113E-02 2500 0.914E-02 0.263E+00
RMM: 6 -0.158460430714E+04 0.15973E+00 -0.14097E-02 2524 0.661E-02 0.748E-01
RMM: 7 -0.158459211023E+04 0.12197E-01 -0.69533E-03 2582 0.465E-02 0.427E-01
RMM: 8 -0.158459866000E+04 -0.65498E-02 -0.50055E-03 2565 0.363E-02 0.637E-01
RMM: 9 -0.158458864751E+04 0.10012E-01 -0.24335E-03 2498 0.295E-02 0.237E-01
RMM: 10 -0.158458928537E+04 -0.63786E-03 -0.14488E-03 2501 0.235E-02 0.212E-01
RMM: 11 -0.158458833566E+04 0.94971E-03 -0.92262E-04 2517 0.181E-02 0.163E-01
RMM: 12 -0.158458788076E+04 0.45489E-03 -0.37299E-04 2439 0.129E-02 0.917E-02
RMM: 13 -0.158458770419E+04 0.17657E-03 -0.13405E-04 2325 0.786E-03 0.574E-02
RMM: 14 -0.158458768821E+04 0.15988E-04 -0.59139E-05 2055 0.461E-03 0.382E-02
RMM: 15 -0.158458765060E+04 0.37607E-04 -0.25430E-05 1563 0.306E-03 0.195E-02
RMM: 16 -0.158458764737E+04 0.32244E-05 -0.10122E-05 1372 0.203E-03
1035 T= 1547. E= -.14731461E+04 F= -.15845876E+04 E0= -.15845614E+04 EK= 0.57379E+02 SP= 0.54E+02 SK= 0.90E-01
Information: wavefunction orthogonal band 1203 0.8971
Information: wavefunction orthogonal band 1208 0.8702
Information: wavefunction orthogonal band 1210 0.8766
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158507444410E+04 -0.48679E+00 -0.14526E+00 2421 0.863E-01 0.657E-01
RMM: 2 -0.158516109567E+04 -0.86652E-01 -0.40274E-01 2930 0.322E-01 0.116E+00
RMM: 3 -0.158540516999E+04 -0.24407E+00 -0.68108E-02 2609 0.143E-01 0.364E+00
RMM: 4 -0.158531362933E+04 0.91541E-01 -0.53631E-02 2519 0.125E-01 0.240E+00
RMM: 5 -0.158513654262E+04 0.17709E+00 -0.21538E-02 2459 0.925E-02 0.109E+00
RMM: 6 -0.158518902327E+04 -0.52481E-01 -0.11809E-02 2613 0.538E-02 0.164E+00
RMM: 7 -0.158511804903E+04 0.70974E-01 -0.59764E-03 2485 0.449E-02 0.393E-01
RMM: 8 -0.158512185761E+04 -0.38086E-02 -0.34286E-03 2525 0.342E-02 0.518E-01
RMM: 9 -0.158511890705E+04 0.29506E-02 -0.24989E-03 2562 0.269E-02 0.339E-01
RMM: 10 -0.158511634240E+04 0.25646E-02 -0.13266E-03 2502 0.227E-02 0.210E-01
RMM: 11 -0.158511654423E+04 -0.20183E-03 -0.86201E-04 2509 0.181E-02 0.191E-01
RMM: 12 -0.158511581464E+04 0.72959E-03 -0.40657E-04 2456 0.135E-02 0.101E-01
RMM: 13 -0.158511572992E+04 0.84722E-04 -0.15767E-04 2352 0.850E-03 0.635E-02
RMM: 14 -0.158511570020E+04 0.29718E-04 -0.62331E-05 2092 0.513E-03 0.401E-02
RMM: 15 -0.158511567145E+04 0.28756E-04 -0.32230E-05 1648 0.333E-03 0.215E-02
RMM: 16 -0.158511566749E+04 0.39522E-05 -0.12419E-05 1372 0.224E-03
1036 T= 1574. E= -.14731638E+04 F= -.15851157E+04 E0= -.15850783E+04 EK= 0.58384E+02 SP= 0.53E+02 SK= 0.71E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158500948092E+04 0.10619E+00 -0.15027E+00 2420 0.885E-01 0.699E-01
RMM: 2 -0.158522832964E+04 -0.21885E+00 -0.41222E-01 2917 0.329E-01 0.278E+00
RMM: 3 -0.158512242036E+04 0.10591E+00 -0.66576E-02 2583 0.147E-01 0.187E+00
RMM: 4 -0.158510897530E+04 0.13445E-01 -0.32784E-02 2531 0.106E-01 0.172E+00
RMM: 5 -0.158505526007E+04 0.53715E-01 -0.12564E-02 2459 0.700E-02 0.508E-01
RMM: 6 -0.158506942228E+04 -0.14162E-01 -0.65045E-03 2636 0.412E-02 0.643E-01
RMM: 7 -0.158508465348E+04 -0.15231E-01 -0.44385E-03 2542 0.316E-02 0.144E+00
RMM: 8 -0.158506301828E+04 0.21635E-01 -0.60507E-03 2769 0.385E-02 0.574E-01
RMM: 9 -0.158505206920E+04 0.10949E-01 -0.29731E-03 2587 0.315E-02 0.304E-01
RMM: 10 -0.158505192138E+04 0.14782E-03 -0.15485E-03 2514 0.243E-02 0.235E-01
RMM: 11 -0.158505090802E+04 0.10134E-02 -0.66308E-04 2462 0.166E-02 0.147E-01
RMM: 12 -0.158505047264E+04 0.43537E-03 -0.25837E-04 2387 0.109E-02 0.728E-02
RMM: 13 -0.158505042223E+04 0.50411E-04 -0.84913E-05 2279 0.618E-03 0.423E-02
RMM: 14 -0.158505042564E+04 -0.34092E-05 -0.41570E-05 1770 0.363E-03
1037 T= 1584. E= -.14731575E+04 F= -.15850504E+04 E0= -.15850047E+04 EK= 0.58755E+02 SP= 0.53E+02 SK= 0.50E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158442165164E+04 0.62877E+00 -0.15380E+00 2420 0.906E-01 0.718E-01
RMM: 2 -0.158478247304E+04 -0.36082E+00 -0.41353E-01 2899 0.332E-01 0.369E+00
RMM: 3 -0.158451139562E+04 0.27108E+00 -0.73385E-02 2565 0.155E-01 0.163E+00
RMM: 4 -0.158456302789E+04 -0.51632E-01 -0.47017E-02 2556 0.121E-01 0.224E+00
RMM: 5 -0.158447124200E+04 0.91786E-01 -0.18674E-02 2448 0.842E-02 0.697E-01
RMM: 6 -0.158448796062E+04 -0.16719E-01 -0.86121E-03 2610 0.483E-02 0.124E+00
RMM: 7 -0.158450073005E+04 -0.12769E-01 -0.54860E-03 2538 0.369E-02 0.963E-01
RMM: 8 -0.158446900083E+04 0.31729E-01 -0.48234E-03 2627 0.368E-02 0.585E-01
RMM: 9 -0.158446384276E+04 0.51581E-02 -0.29930E-03 2547 0.329E-02 0.331E-01
RMM: 10 -0.158446253249E+04 0.13103E-02 -0.15624E-03 2474 0.264E-02 0.217E-01
RMM: 11 -0.158446218365E+04 0.34884E-03 -0.65233E-04 2428 0.170E-02 0.163E-01
RMM: 12 -0.158446179332E+04 0.39033E-03 -0.24159E-04 2359 0.109E-02 0.760E-02
RMM: 13 -0.158446173376E+04 0.59562E-04 -0.86424E-05 2291 0.603E-03 0.472E-02
RMM: 14 -0.158446172697E+04 0.67864E-05 -0.39764E-05 1745 0.370E-03
1038 T= 1578. E= -.14731347E+04 F= -.15844617E+04 E0= -.15844160E+04 EK= 0.58538E+02 SP= 0.53E+02 SK= 0.32E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158360650452E+04 0.85523E+00 -0.15491E+00 2420 0.897E-01 0.704E-01
RMM: 2 -0.158372309049E+04 -0.11659E+00 -0.43201E-01 2933 0.330E-01 0.158E+00
RMM: 3 -0.158386686945E+04 -0.14378E+00 -0.70193E-02 2606 0.148E-01 0.302E+00
RMM: 4 -0.158382295217E+04 0.43917E-01 -0.56140E-02 2533 0.126E-01 0.233E+00
RMM: 5 -0.158368038426E+04 0.14257E+00 -0.21895E-02 2452 0.909E-02 0.949E-01
RMM: 6 -0.158372613456E+04 -0.45750E-01 -0.10696E-02 2561 0.531E-02 0.203E+00
RMM: 7 -0.158365606316E+04 0.70071E-01 -0.78640E-03 2557 0.491E-02 0.585E-01
RMM: 8 -0.158365767428E+04 -0.16111E-02 -0.41497E-03 2518 0.370E-02 0.518E-01
RMM: 9 -0.158365162675E+04 0.60475E-02 -0.22165E-03 2482 0.281E-02 0.316E-01
RMM: 10 -0.158365122440E+04 0.40235E-03 -0.16256E-03 2512 0.244E-02 0.231E-01
RMM: 11 -0.158365113960E+04 0.84796E-04 -0.11047E-03 2515 0.206E-02 0.192E-01
RMM: 12 -0.158365019646E+04 0.94314E-03 -0.44161E-04 2443 0.142E-02 0.851E-02
RMM: 13 -0.158365007720E+04 0.11926E-03 -0.18415E-04 2369 0.902E-03 0.591E-02
RMM: 14 -0.158365006358E+04 0.13621E-04 -0.80368E-05 2273 0.567E-03 0.551E-02
RMM: 15 -0.158365002605E+04 0.37533E-04 -0.36776E-05 1711 0.361E-03 0.249E-02
RMM: 16 -0.158365001871E+04 0.73345E-05 -0.14490E-05 1378 0.240E-03
1039 T= 1564. E= -.14731207E+04 F= -.15836500E+04 E0= -.15836092E+04 EK= 0.58013E+02 SP= 0.52E+02 SK= 0.19E-01
Information: wavefunction orthogonal band 1210 0.8743
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158278472170E+04 0.86530E+00 -0.15452E+00 2421 0.886E-01 0.668E-01
RMM: 2 -0.158292439844E+04 -0.13968E+00 -0.44924E-01 2951 0.331E-01 0.207E+00
RMM: 3 -0.158295680276E+04 -0.32404E-01 -0.66974E-02 2587 0.147E-01 0.254E+00
RMM: 4 -0.158287766772E+04 0.79135E-01 -0.30125E-02 2537 0.104E-01 0.118E+00
RMM: 5 -0.158287663906E+04 0.10287E-02 -0.14779E-02 2549 0.673E-02 0.108E+00
RMM: 6 -0.158288200493E+04 -0.53659E-02 -0.73558E-03 2535 0.449E-02 0.149E+00
RMM: 7 -0.158283185664E+04 0.50148E-01 -0.40135E-03 2496 0.380E-02 0.358E-01
RMM: 8 -0.158283777801E+04 -0.59214E-02 -0.34084E-03 2571 0.329E-02 0.499E-01
RMM: 9 -0.158283419818E+04 0.35798E-02 -0.24266E-03 2574 0.267E-02 0.378E-01
RMM: 10 -0.158283159949E+04 0.25987E-02 -0.14202E-03 2518 0.237E-02 0.223E-01
RMM: 11 -0.158283140713E+04 0.19236E-03 -0.83419E-04 2484 0.189E-02 0.190E-01
RMM: 12 -0.158283096172E+04 0.44541E-03 -0.36321E-04 2428 0.132E-02 0.821E-02
RMM: 13 -0.158283090201E+04 0.59709E-04 -0.12497E-04 2318 0.758E-03 0.574E-02
RMM: 14 -0.158283086871E+04 0.33297E-04 -0.41345E-05 1765 0.418E-03 0.293E-02
RMM: 15 -0.158283086119E+04 0.75253E-05 -0.17613E-05 1418 0.265E-03
1040 T= 1547. E= -.14731186E+04 F= -.15828309E+04 E0= -.15827930E+04 EK= 0.57405E+02 SP= 0.52E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 1205 0.8987
Information: wavefunction orthogonal band 1207 0.8840
Information: wavefunction orthogonal band 1209 0.8908
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158199661626E+04 0.83425E+00 -0.14065E+00 2421 0.862E-01 0.671E-01
RMM: 2 -0.158206502186E+04 -0.68406E-01 -0.37366E-01 2936 0.314E-01 0.122E+00
RMM: 3 -0.158238845466E+04 -0.32343E+00 -0.71421E-02 2586 0.148E-01 0.395E+00
RMM: 4 -0.158213280330E+04 0.25565E+00 -0.44102E-02 2477 0.120E-01 0.172E+00
RMM: 5 -0.158212323622E+04 0.95671E-02 -0.16763E-02 2491 0.789E-02 0.187E+00
RMM: 6 -0.158204578504E+04 0.77451E-01 -0.75184E-03 2544 0.474E-02 0.850E-01
RMM: 7 -0.158204581868E+04 -0.33644E-04 -0.60869E-03 2598 0.416E-02 0.467E-01
RMM: 8 -0.158204130242E+04 0.45163E-02 -0.32926E-03 2545 0.298E-02 0.466E-01
RMM: 9 -0.158203580811E+04 0.54943E-02 -0.16913E-03 2494 0.255E-02 0.213E-01
RMM: 10 -0.158203550342E+04 0.30470E-03 -0.99238E-04 2472 0.208E-02 0.177E-01
RMM: 11 -0.158203543413E+04 0.69290E-04 -0.65969E-04 2474 0.168E-02 0.172E-01
RMM: 12 -0.158203518715E+04 0.24698E-03 -0.30505E-04 2431 0.120E-02 0.863E-02
RMM: 13 -0.158203507879E+04 0.10835E-03 -0.10942E-04 2314 0.701E-03 0.389E-02
RMM: 14 -0.158203506964E+04 0.91555E-05 -0.43120E-05 1749 0.385E-03
1041 T= 1530. E= -.14731170E+04 F= -.15820351E+04 E0= -.15819965E+04 EK= 0.56774E+02 SP= 0.52E+02 SK= 0.76E-02
Information: wavefunction orthogonal band 1201 0.8602
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158122085013E+04 0.81423E+00 -0.13553E+00 2421 0.859E-01 0.667E-01
RMM: 2 -0.158125452733E+04 -0.33677E-01 -0.33256E-01 2917 0.307E-01 0.569E-01
RMM: 3 -0.158214502494E+04 -0.89050E+00 -0.92340E-02 2552 0.166E-01 0.607E+00
RMM: 4 -0.158128456705E+04 0.86046E+00 -0.45355E-02 2453 0.128E-01 0.140E+00
RMM: 5 -0.158138060422E+04 -0.96037E-01 -0.20443E-02 2534 0.876E-02 0.250E+00
RMM: 6 -0.158127060789E+04 0.11000E+00 -0.99625E-03 2497 0.566E-02 0.724E-01
RMM: 7 -0.158126696084E+04 0.36471E-02 -0.63569E-03 2564 0.447E-02 0.600E-01
RMM: 8 -0.158126213071E+04 0.48301E-02 -0.39991E-03 2565 0.330E-02 0.393E-01
RMM: 9 -0.158126331367E+04 -0.11830E-02 -0.26273E-03 2575 0.256E-02 0.446E-01
RMM: 10 -0.158125528683E+04 0.80268E-02 -0.14417E-03 2521 0.222E-02 0.215E-01
RMM: 11 -0.158125544559E+04 -0.15875E-03 -0.11015E-03 2572 0.198E-02 0.191E-01
RMM: 12 -0.158125490071E+04 0.54488E-03 -0.50606E-04 2454 0.150E-02 0.104E-01
RMM: 13 -0.158125480911E+04 0.91598E-04 -0.17218E-04 2341 0.892E-03 0.690E-02
RMM: 14 -0.158125476791E+04 0.41194E-04 -0.61213E-05 2088 0.516E-03 0.418E-02
RMM: 15 -0.158125474895E+04 0.18963E-04 -0.25176E-05 1588 0.320E-03 0.213E-02
RMM: 16 -0.158125474689E+04 0.20640E-05 -0.10132E-05 1371 0.202E-03
1042 T= 1513. E= -.14731034E+04 F= -.15812547E+04 E0= -.15812155E+04 EK= 0.56139E+02 SP= 0.52E+02 SK= 0.56E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158059713019E+04 0.65762E+00 -0.14149E+00 2421 0.875E-01 0.655E-01
RMM: 2 -0.158071662232E+04 -0.11949E+00 -0.34271E-01 2898 0.316E-01 0.179E+00
RMM: 3 -0.158074464515E+04 -0.28023E-01 -0.60477E-02 2646 0.136E-01 0.229E+00
RMM: 4 -0.158077932466E+04 -0.34680E-01 -0.46045E-02 2526 0.116E-01 0.276E+00
RMM: 5 -0.158080772781E+04 -0.28403E-01 -0.26298E-02 2523 0.931E-02 0.254E+00
RMM: 6 -0.158066569623E+04 0.14203E+00 -0.12933E-02 2496 0.649E-02 0.109E+00
RMM: 7 -0.158063214740E+04 0.33549E-01 -0.50831E-03 2454 0.481E-02 0.311E-01
RMM: 8 -0.158063390959E+04 -0.17622E-02 -0.31017E-03 2509 0.332E-02 0.385E-01
RMM: 9 -0.158063603580E+04 -0.21262E-02 -0.28542E-03 2583 0.306E-02 0.383E-01
RMM: 10 -0.158063526709E+04 0.76871E-03 -0.22264E-03 2605 0.248E-02 0.385E-01
RMM: 11 -0.158063164929E+04 0.36178E-02 -0.11876E-03 2507 0.214E-02 0.170E-01
RMM: 12 -0.158063136666E+04 0.28263E-03 -0.39479E-04 2412 0.136E-02 0.994E-02
RMM: 13 -0.158063126532E+04 0.10133E-03 -0.13185E-04 2340 0.749E-03 0.636E-02
RMM: 14 -0.158063121950E+04 0.45824E-04 -0.52136E-05 1912 0.452E-03 0.312E-02
RMM: 15 -0.158063121488E+04 0.46164E-05 -0.23661E-05 1552 0.298E-03
1043 T= 1500. E= -.14730845E+04 F= -.15806312E+04 E0= -.15805955E+04 EK= 0.55654E+02 SP= 0.52E+02 SK= 0.51E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158034477923E+04 0.28644E+00 -0.14067E+00 2421 0.863E-01 0.636E-01
RMM: 2 -0.158049970849E+04 -0.15493E+00 -0.36076E-01 2911 0.315E-01 0.237E+00
RMM: 3 -0.158047076382E+04 0.28945E-01 -0.62613E-02 2597 0.141E-01 0.190E+00
RMM: 4 -0.158054238694E+04 -0.71623E-01 -0.47371E-02 2643 0.106E-01 0.183E+00
RMM: 5 -0.158044085920E+04 0.10153E+00 -0.18337E-02 2483 0.747E-02 0.166E+00
RMM: 6 -0.158038792821E+04 0.52931E-01 -0.68540E-03 2594 0.439E-02 0.679E-01
RMM: 7 -0.158038337809E+04 0.45501E-02 -0.49786E-03 2584 0.390E-02 0.395E-01
RMM: 8 -0.158038986441E+04 -0.64863E-02 -0.37445E-03 2586 0.333E-02 0.515E-01
RMM: 9 -0.158038338975E+04 0.64747E-02 -0.23714E-03 2547 0.268E-02 0.336E-01
RMM: 10 -0.158038119911E+04 0.21906E-02 -0.15607E-03 2533 0.247E-02 0.175E-01
RMM: 11 -0.158038103632E+04 0.16279E-03 -0.67592E-04 2452 0.174E-02 0.150E-01
RMM: 12 -0.158038073260E+04 0.30372E-03 -0.25046E-04 2383 0.108E-02 0.814E-02
RMM: 13 -0.158038067660E+04 0.55997E-04 -0.92110E-05 2302 0.653E-03 0.479E-02
RMM: 14 -0.158038067420E+04 0.24045E-05 -0.40950E-05 1790 0.409E-03
1044 T= 1497. E= -.14730838E+04 F= -.15803807E+04 E0= -.15803530E+04 EK= 0.55522E+02 SP= 0.52E+02 SK= 0.52E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158050289604E+04 -0.12222E+00 -0.13960E+00 2421 0.834E-01 0.638E-01
RMM: 2 -0.158076000610E+04 -0.25711E+00 -0.40034E-01 2922 0.318E-01 0.291E+00
RMM: 3 -0.158058373344E+04 0.17627E+00 -0.64099E-02 2580 0.143E-01 0.140E+00
RMM: 4 -0.158067693964E+04 -0.93206E-01 -0.44787E-02 2631 0.107E-01 0.152E+00
RMM: 5 -0.158072039226E+04 -0.43453E-01 -0.21601E-02 2503 0.758E-02 0.293E+00
RMM: 6 -0.158054752463E+04 0.17287E+00 -0.97455E-03 2511 0.570E-02 0.605E-01
RMM: 7 -0.158054644747E+04 0.10772E-02 -0.57649E-03 2528 0.457E-02 0.490E-01
RMM: 8 -0.158055313190E+04 -0.66844E-02 -0.43219E-03 2597 0.331E-02 0.562E-01
RMM: 9 -0.158054482838E+04 0.83035E-02 -0.29868E-03 2577 0.304E-02 0.310E-01
RMM: 10 -0.158054294702E+04 0.18814E-02 -0.13112E-03 2464 0.237E-02 0.186E-01
RMM: 11 -0.158054276399E+04 0.18303E-03 -0.69939E-04 2464 0.171E-02 0.134E-01
RMM: 12 -0.158054252912E+04 0.23487E-03 -0.25445E-04 2402 0.109E-02 0.836E-02
RMM: 13 -0.158054245871E+04 0.70406E-04 -0.95854E-05 2298 0.649E-03 0.500E-02
RMM: 14 -0.158054244300E+04 0.15708E-04 -0.44717E-05 1788 0.407E-03 0.356E-02
RMM: 15 -0.158054242972E+04 0.13286E-04 -0.21005E-05 1483 0.273E-03 0.193E-02
RMM: 16 -0.158054242174E+04 0.79827E-05 -0.93119E-06 1371 0.185E-03
1045 T= 1504. E= -.14730985E+04 F= -.15805424E+04 E0= -.15805232E+04 EK= 0.55790E+02 SP= 0.52E+02 SK= 0.52E-02
Information: wavefunction orthogonal band 1210 0.8640
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158091774464E+04 -0.37531E+00 -0.14224E+00 2421 0.830E-01 0.577E-01
RMM: 2 -0.158103673068E+04 -0.11899E+00 -0.42217E-01 2937 0.318E-01 0.175E+00
RMM: 3 -0.158102966662E+04 0.70641E-02 -0.58055E-02 2647 0.134E-01 0.176E+00
RMM: 4 -0.158103103456E+04 -0.13679E-02 -0.26256E-02 2549 0.933E-02 0.203E+00
RMM: 5 -0.158103328812E+04 -0.22536E-02 -0.13930E-02 2539 0.651E-02 0.169E+00
RMM: 6 -0.158097720185E+04 0.56086E-01 -0.80325E-03 2511 0.518E-02 0.566E-01
RMM: 7 -0.158096326419E+04 0.13938E-01 -0.35438E-03 2540 0.336E-02 0.333E-01
RMM: 8 -0.158096237228E+04 0.89190E-03 -0.19831E-03 2468 0.274E-02 0.307E-01
RMM: 9 -0.158096470323E+04 -0.23309E-02 -0.16558E-03 2560 0.240E-02 0.288E-01
RMM: 10 -0.158096269743E+04 0.20058E-02 -0.12906E-03 2595 0.180E-02 0.269E-01
RMM: 11 -0.158096108931E+04 0.16081E-02 -0.76488E-04 2528 0.169E-02 0.160E-01
RMM: 12 -0.158096068429E+04 0.40503E-03 -0.30273E-04 2441 0.113E-02 0.698E-02
RMM: 13 -0.158096060399E+04 0.80292E-04 -0.10173E-04 2302 0.678E-03 0.341E-02
RMM: 14 -0.158096059352E+04 0.10473E-04 -0.36019E-05 1673 0.367E-03 0.222E-02
RMM: 15 -0.158096059154E+04 0.19789E-05 -0.13506E-05 1380 0.229E-03
1046 T= 1518. E= -.14731053E+04 F= -.15809606E+04 E0= -.15809433E+04 EK= 0.56320E+02 SP= 0.52E+02 SK= 0.44E-02
Information: wavefunction orthogonal band 1207 0.8869
Information: wavefunction orthogonal band 1208 0.8935
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158147426398E+04 -0.51367E+00 -0.13905E+00 2420 0.848E-01 0.671E-01
RMM: 2 -0.158157128738E+04 -0.97023E-01 -0.38577E-01 2936 0.311E-01 0.135E+00
RMM: 3 -0.158181845630E+04 -0.24717E+00 -0.74202E-02 2597 0.148E-01 0.367E+00
RMM: 4 -0.158167700678E+04 0.14145E+00 -0.57129E-02 2569 0.124E-01 0.246E+00
RMM: 5 -0.158160486060E+04 0.72146E-01 -0.22187E-02 2461 0.909E-02 0.199E+00
RMM: 6 -0.158152588063E+04 0.78980E-01 -0.81307E-03 2553 0.487E-02 0.815E-01
RMM: 7 -0.158151587166E+04 0.10009E-01 -0.47302E-03 2534 0.409E-02 0.405E-01
RMM: 8 -0.158152505129E+04 -0.91796E-02 -0.37603E-03 2562 0.328E-02 0.578E-01
RMM: 9 -0.158151516029E+04 0.98910E-02 -0.21577E-03 2526 0.261E-02 0.300E-01
RMM: 10 -0.158151397123E+04 0.11891E-02 -0.14638E-03 2530 0.235E-02 0.210E-01
RMM: 11 -0.158151379203E+04 0.17920E-03 -0.84322E-04 2480 0.189E-02 0.184E-01
RMM: 12 -0.158151341722E+04 0.37481E-03 -0.36808E-04 2422 0.131E-02 0.101E-01
RMM: 13 -0.158151332262E+04 0.94597E-04 -0.13496E-04 2324 0.802E-03 0.525E-02
RMM: 14 -0.158151329813E+04 0.24492E-04 -0.52271E-05 1938 0.457E-03 0.319E-02
RMM: 15 -0.158151328889E+04 0.92432E-05 -0.24773E-05 1567 0.300E-03
1047 T= 1536. E= -.14731095E+04 F= -.15815133E+04 E0= -.15814908E+04 EK= 0.56972E+02 SP= 0.51E+02 SK= 0.26E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158211699388E+04 -0.60370E+00 -0.13185E+00 2420 0.848E-01 0.677E-01
RMM: 2 -0.158228898151E+04 -0.17199E+00 -0.34576E-01 2898 0.305E-01 0.224E+00
RMM: 3 -0.158229235582E+04 -0.33743E-02 -0.65959E-02 2596 0.143E-01 0.241E+00
RMM: 4 -0.158238649086E+04 -0.94135E-01 -0.64836E-02 2660 0.118E-01 0.193E+00
RMM: 5 -0.158268744870E+04 -0.30096E+00 -0.48314E-02 2613 0.105E-01 0.545E+00
RMM: 6 -0.158216104102E+04 0.52641E+00 -0.26074E-02 2535 0.915E-02 0.724E-01
RMM: 7 -0.158215449221E+04 0.65488E-02 -0.94957E-03 2535 0.601E-02 0.447E-01
RMM: 8 -0.158216976026E+04 -0.15268E-01 -0.60489E-03 2553 0.402E-02 0.742E-01
RMM: 9 -0.158215273410E+04 0.17026E-01 -0.29917E-03 2498 0.321E-02 0.295E-01
RMM: 10 -0.158215212753E+04 0.60657E-03 -0.17906E-03 2503 0.261E-02 0.219E-01
RMM: 11 -0.158215234872E+04 -0.22119E-03 -0.11028E-03 2520 0.203E-02 0.212E-01
RMM: 12 -0.158215151657E+04 0.83215E-03 -0.45036E-04 2428 0.144E-02 0.106E-01
RMM: 13 -0.158215143705E+04 0.79519E-04 -0.18837E-04 2351 0.926E-03 0.665E-02
RMM: 14 -0.158215137508E+04 0.61966E-04 -0.82433E-05 2270 0.561E-03 0.385E-02
RMM: 15 -0.158215136774E+04 0.73401E-05 -0.34460E-05 1671 0.346E-03
1048 T= 1555. E= -.14731138E+04 F= -.15821514E+04 E0= -.15821231E+04 EK= 0.57676E+02 SP= 0.51E+02 SK= 0.69E-03
Information: wavefunction orthogonal band 1210 0.8955
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158282067350E+04 -0.66930E+00 -0.12671E+00 2420 0.830E-01 0.663E-01
RMM: 2 -0.158303651796E+04 -0.21584E+00 -0.34096E-01 2930 0.299E-01 0.251E+00
RMM: 3 -0.158293027317E+04 0.10624E+00 -0.58290E-02 2589 0.136E-01 0.204E+00
RMM: 4 -0.158303049942E+04 -0.10023E+00 -0.54902E-02 2597 0.117E-01 0.203E+00
RMM: 5 -0.158287685596E+04 0.15364E+00 -0.20200E-02 2461 0.845E-02 0.704E-01
RMM: 6 -0.158292626809E+04 -0.49412E-01 -0.96773E-03 2650 0.479E-02 0.173E+00
RMM: 7 -0.158286456291E+04 0.61705E-01 -0.66239E-03 2554 0.435E-02 0.492E-01
RMM: 8 -0.158285781125E+04 0.67517E-02 -0.34829E-03 2533 0.325E-02 0.388E-01
RMM: 9 -0.158285553439E+04 0.22769E-02 -0.16154E-03 2466 0.249E-02 0.204E-01
RMM: 10 -0.158285549850E+04 0.35897E-04 -0.10561E-03 2473 0.218E-02 0.188E-01
RMM: 11 -0.158285540295E+04 0.95551E-04 -0.55924E-04 2465 0.155E-02 0.150E-01
RMM: 12 -0.158285501825E+04 0.38469E-03 -0.25464E-04 2404 0.106E-02 0.684E-02
RMM: 13 -0.158285495726E+04 0.60991E-04 -0.97090E-05 2304 0.647E-03 0.485E-02
RMM: 14 -0.158285493156E+04 0.25706E-04 -0.36932E-05 1698 0.375E-03 0.284E-02
RMM: 15 -0.158285492299E+04 0.85647E-05 -0.14926E-05 1402 0.241E-03
1049 T= 1574. E= -.14731137E+04 F= -.15828549E+04 E0= -.15828241E+04 EK= 0.58398E+02 SP= 0.51E+02 SK= 0.88E-04
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158355995934E+04 -0.70503E+00 -0.12868E+00 2420 0.827E-01 0.653E-01
RMM: 2 -0.158367518668E+04 -0.11523E+00 -0.36093E-01 2946 0.302E-01 0.149E+00
RMM: 3 -0.158376122255E+04 -0.86036E-01 -0.60283E-02 2637 0.135E-01 0.278E+00
RMM: 4 -0.158375994731E+04 0.12752E-02 -0.52742E-02 2568 0.118E-01 0.232E+00
RMM: 5 -0.158363896398E+04 0.12098E+00 -0.21459E-02 2463 0.898E-02 0.138E+00
RMM: 6 -0.158363796548E+04 0.99850E-03 -0.91944E-03 2606 0.493E-02 0.126E+00
RMM: 7 -0.158359786704E+04 0.40098E-01 -0.47174E-03 2496 0.412E-02 0.322E-01
RMM: 8 -0.158360488597E+04 -0.70189E-02 -0.31732E-03 2529 0.319E-02 0.557E-01
RMM: 9 -0.158359866354E+04 0.62224E-02 -0.24016E-03 2565 0.265E-02 0.292E-01
RMM: 10 -0.158359735943E+04 0.13041E-02 -0.12931E-03 2503 0.220E-02 0.202E-01
RMM: 11 -0.158359691898E+04 0.44044E-03 -0.67645E-04 2478 0.164E-02 0.147E-01
RMM: 12 -0.158359647088E+04 0.44810E-03 -0.31939E-04 2434 0.118E-02 0.874E-02
RMM: 13 -0.158359638803E+04 0.82853E-04 -0.11490E-04 2306 0.738E-03 0.504E-02
RMM: 14 -0.158359635831E+04 0.29717E-04 -0.41500E-05 1797 0.411E-03 0.261E-02
RMM: 15 -0.158359635543E+04 0.28842E-05 -0.19230E-05 1449 0.266E-03
1050 T= 1593. E= -.14731164E+04 F= -.15835964E+04 E0= -.15835654E+04 EK= 0.59085E+02 SP= 0.51E+02 SK= 0.31E-02
Information: wavefunction orthogonal band 1206 0.8677
Information: wavefunction orthogonal band 1208 0.8975
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158428488425E+04 -0.68853E+00 -0.12590E+00 2421 0.817E-01 0.586E-01
RMM: 2 -0.158434755620E+04 -0.62672E-01 -0.34634E-01 2948 0.298E-01 0.130E+00
RMM: 3 -0.158453419187E+04 -0.18664E+00 -0.57629E-02 2603 0.135E-01 0.284E+00
RMM: 4 -0.158446256264E+04 0.71629E-01 -0.42775E-02 2652 0.101E-01 0.184E+00
RMM: 5 -0.158437518603E+04 0.87377E-01 -0.17117E-02 2486 0.741E-02 0.144E+00
RMM: 6 -0.158433564323E+04 0.39543E-01 -0.68074E-03 2554 0.443E-02 0.103E+00
RMM: 7 -0.158432843570E+04 0.72075E-02 -0.54327E-03 2578 0.406E-02 0.516E-01
RMM: 8 -0.158432478948E+04 0.36462E-02 -0.35753E-03 2581 0.314E-02 0.473E-01
RMM: 9 -0.158432078116E+04 0.40083E-02 -0.16462E-03 2469 0.255E-02 0.257E-01
RMM: 10 -0.158432019492E+04 0.58625E-03 -0.10915E-03 2482 0.212E-02 0.170E-01
RMM: 11 -0.158431986796E+04 0.32695E-03 -0.51682E-04 2436 0.154E-02 0.116E-01
RMM: 12 -0.158431984623E+04 0.21738E-04 -0.25759E-04 2425 0.107E-02 0.924E-02
RMM: 13 -0.158431967450E+04 0.17173E-03 -0.10434E-04 2309 0.682E-03 0.449E-02
RMM: 14 -0.158431965463E+04 0.19863E-04 -0.36979E-05 1718 0.388E-03 0.245E-02
RMM: 15 -0.158431965229E+04 0.23391E-05 -0.14792E-05 1391 0.236E-03
1051 T= 1608. E= -.14731142E+04 F= -.15843197E+04 E0= -.15842888E+04 EK= 0.59667E+02 SP= 0.52E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 1210 0.8877
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158499471179E+04 -0.67506E+00 -0.12529E+00 2421 0.807E-01 0.600E-01
RMM: 2 -0.158536587620E+04 -0.37116E+00 -0.36588E-01 2921 0.304E-01 0.358E+00
RMM: 3 -0.158504581404E+04 0.32006E+00 -0.60780E-02 2594 0.140E-01 0.963E-01
RMM: 4 -0.158516516405E+04 -0.11935E+00 -0.39566E-02 2668 0.995E-02 0.202E+00
RMM: 5 -0.158513395918E+04 0.31205E-01 -0.16518E-02 2522 0.686E-02 0.205E+00
RMM: 6 -0.158503655419E+04 0.97405E-01 -0.10024E-02 2530 0.562E-02 0.710E-01
RMM: 7 -0.158503473809E+04 0.18161E-02 -0.49827E-03 2584 0.391E-02 0.357E-01
RMM: 8 -0.158504943552E+04 -0.14697E-01 -0.56303E-03 2705 0.333E-02 0.678E-01
RMM: 9 -0.158503151938E+04 0.17916E-01 -0.32528E-03 2604 0.311E-02 0.285E-01
RMM: 10 -0.158503048075E+04 0.10386E-02 -0.12646E-03 2461 0.234E-02 0.191E-01
RMM: 11 -0.158503043153E+04 0.49220E-04 -0.63444E-04 2464 0.160E-02 0.148E-01
RMM: 12 -0.158502994466E+04 0.48687E-03 -0.25383E-04 2379 0.106E-02 0.671E-02
RMM: 13 -0.158502989602E+04 0.48639E-04 -0.90236E-05 2302 0.622E-03 0.433E-02
RMM: 14 -0.158502988057E+04 0.15451E-04 -0.40531E-05 1741 0.355E-03 0.290E-02
RMM: 15 -0.158502987523E+04 0.53411E-05 -0.13220E-05 1389 0.226E-03
1052 T= 1621. E= -.14731175E+04 F= -.15850299E+04 E0= -.15850000E+04 EK= 0.60122E+02 SP= 0.52E+02 SK= 0.30E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158567422240E+04 -0.64434E+00 -0.12494E+00 2421 0.798E-01 0.568E-01
RMM: 2 -0.158575585984E+04 -0.81637E-01 -0.36199E-01 2948 0.298E-01 0.145E+00
RMM: 3 -0.158583729059E+04 -0.81431E-01 -0.53955E-02 2637 0.130E-01 0.236E+00
RMM: 4 -0.158574726176E+04 0.90029E-01 -0.21077E-02 2537 0.855E-02 0.122E+00
RMM: 5 -0.158575021754E+04 -0.29558E-02 -0.96478E-03 2534 0.567E-02 0.142E+00
RMM: 6 -0.158573150644E+04 0.18711E-01 -0.61784E-03 2644 0.384E-02 0.687E-01
RMM: 7 -0.158571466950E+04 0.16837E-01 -0.32491E-03 2500 0.337E-02 0.436E-01
RMM: 8 -0.158571704262E+04 -0.23731E-02 -0.27444E-03 2590 0.287E-02 0.486E-01
RMM: 9 -0.158571238296E+04 0.46597E-02 -0.16082E-03 2539 0.223E-02 0.260E-01
RMM: 10 -0.158571143594E+04 0.94702E-03 -0.99072E-04 2521 0.196E-02 0.181E-01
RMM: 11 -0.158571115082E+04 0.28512E-03 -0.55092E-04 2468 0.154E-02 0.132E-01
RMM: 12 -0.158571093796E+04 0.21286E-03 -0.23330E-04 2398 0.106E-02 0.666E-02
RMM: 13 -0.158571091225E+04 0.25712E-04 -0.81497E-05 2287 0.608E-03 0.499E-02
RMM: 14 -0.158571088958E+04 0.22664E-04 -0.29369E-05 1645 0.351E-03 0.301E-02
RMM: 15 -0.158571088244E+04 0.71397E-05 -0.11773E-05 1372 0.220E-03
1053 T= 1629. E= -.14731289E+04 F= -.15857109E+04 E0= -.15856838E+04 EK= 0.60419E+02 SP= 0.52E+02 SK= 0.59E-01
Information: wavefunction orthogonal band 1209 0.8974
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158623984131E+04 -0.52895E+00 -0.12734E+00 2422 0.800E-01 0.612E-01
RMM: 2 -0.158629948878E+04 -0.59647E-01 -0.37401E-01 2970 0.299E-01 0.931E-01
RMM: 3 -0.158657283883E+04 -0.27335E+00 -0.61301E-02 2634 0.135E-01 0.362E+00
RMM: 4 -0.158642379572E+04 0.14904E+00 -0.40606E-02 2515 0.111E-01 0.172E+00
RMM: 5 -0.158635979238E+04 0.64003E-01 -0.17748E-02 2485 0.788E-02 0.187E+00
RMM: 6 -0.158629559504E+04 0.64197E-01 -0.88739E-03 2585 0.497E-02 0.761E-01
RMM: 7 -0.158628221536E+04 0.13380E-01 -0.51621E-03 2534 0.410E-02 0.393E-01
RMM: 8 -0.158628587784E+04 -0.36625E-02 -0.36100E-03 2588 0.313E-02 0.523E-01
RMM: 9 -0.158627998103E+04 0.58968E-02 -0.21339E-03 2530 0.260E-02 0.295E-01
RMM: 10 -0.158627856641E+04 0.14146E-02 -0.10109E-03 2472 0.207E-02 0.165E-01
RMM: 11 -0.158627872432E+04 -0.15791E-03 -0.68862E-04 2494 0.168E-02 0.151E-01
RMM: 12 -0.158627840781E+04 0.31651E-03 -0.34649E-04 2462 0.122E-02 0.109E-01
RMM: 13 -0.158627821350E+04 0.19431E-03 -0.12455E-04 2316 0.768E-03 0.455E-02
RMM: 14 -0.158627818278E+04 0.30724E-04 -0.40740E-05 1768 0.410E-03 0.246E-02
RMM: 15 -0.158627818149E+04 0.12890E-05 -0.16166E-05 1397 0.247E-03
1054 T= 1630. E= -.14731464E+04 F= -.15862782E+04 E0= -.15862537E+04 EK= 0.60467E+02 SP= 0.53E+02 SK= 0.99E-01
Information: wavefunction orthogonal band 1204 0.8950
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158650508603E+04 -0.22690E+00 -0.13232E+00 2423 0.802E-01 0.611E-01
RMM: 2 -0.158661739913E+04 -0.11231E+00 -0.40609E-01 2965 0.306E-01 0.186E+00
RMM: 3 -0.158666181749E+04 -0.44418E-01 -0.58693E-02 2607 0.136E-01 0.238E+00
RMM: 4 -0.158660359841E+04 0.58219E-01 -0.29759E-02 2563 0.972E-02 0.176E+00
RMM: 5 -0.158662058824E+04 -0.16990E-01 -0.13863E-02 2487 0.692E-02 0.161E+00
RMM: 6 -0.158656132767E+04 0.59261E-01 -0.68802E-03 2602 0.442E-02 0.627E-01
RMM: 7 -0.158655365704E+04 0.76706E-02 -0.40176E-03 2510 0.366E-02 0.444E-01
RMM: 8 -0.158655490837E+04 -0.12513E-02 -0.34741E-03 2623 0.295E-02 0.481E-01
RMM: 9 -0.158654925072E+04 0.56577E-02 -0.23509E-03 2620 0.255E-02 0.278E-01
RMM: 10 -0.158654753955E+04 0.17112E-02 -0.11637E-03 2499 0.216E-02 0.173E-01
RMM: 11 -0.158654728277E+04 0.25677E-03 -0.64548E-04 2449 0.171E-02 0.122E-01
RMM: 12 -0.158654714062E+04 0.14215E-03 -0.24711E-04 2392 0.109E-02 0.799E-02
RMM: 13 -0.158654703228E+04 0.10834E-03 -0.73733E-05 2252 0.585E-03 0.311E-02
RMM: 14 -0.158654702517E+04 0.71071E-05 -0.25684E-05 1586 0.312E-03
1055 T= 1620. E= -.14731579E+04 F= -.15865470E+04 E0= -.15865222E+04 EK= 0.60096E+02 SP= 0.53E+02 SK= 0.15E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158628014631E+04 0.26689E+00 -0.13549E+00 2421 0.804E-01 0.607E-01
RMM: 2 -0.158633419917E+04 -0.54053E-01 -0.41444E-01 2961 0.311E-01 0.882E-01
RMM: 3 -0.158670239541E+04 -0.36820E+00 -0.73724E-02 2580 0.150E-01 0.435E+00
RMM: 4 -0.158648380108E+04 0.21859E+00 -0.48263E-02 2510 0.118E-01 0.217E+00
RMM: 5 -0.158644475000E+04 0.39051E-01 -0.21668E-02 2485 0.879E-02 0.217E+00
RMM: 6 -0.158635229826E+04 0.92452E-01 -0.10175E-02 2516 0.560E-02 0.110E+00
RMM: 7 -0.158633393030E+04 0.18368E-01 -0.64972E-03 2551 0.454E-02 0.503E-01
RMM: 8 -0.158632712988E+04 0.68004E-02 -0.33058E-03 2525 0.309E-02 0.418E-01
RMM: 9 -0.158632376611E+04 0.33638E-02 -0.15269E-03 2464 0.246E-02 0.232E-01
RMM: 10 -0.158632329344E+04 0.47267E-03 -0.84819E-04 2462 0.194E-02 0.187E-01
RMM: 11 -0.158632360660E+04 -0.31315E-03 -0.78118E-04 2552 0.169E-02 0.195E-01
RMM: 12 -0.158632309825E+04 0.50834E-03 -0.42778E-04 2493 0.134E-02 0.921E-02
RMM: 13 -0.158632293371E+04 0.16454E-03 -0.14758E-04 2331 0.811E-03 0.480E-02
RMM: 14 -0.158632291055E+04 0.23165E-04 -0.54308E-05 1901 0.434E-03 0.314E-02
RMM: 15 -0.158632289343E+04 0.17111E-04 -0.21319E-05 1511 0.287E-03 0.211E-02
RMM: 16 -0.158632289253E+04 0.90453E-06 -0.93755E-06 1371 0.195E-03
1056 T= 1594. E= -.14731529E+04 F= -.15863229E+04 E0= -.15862956E+04 EK= 0.59138E+02 SP= 0.54E+02 SK= 0.20E+00
Information: wavefunction orthogonal band 1208 0.8971
Information: wavefunction orthogonal band 1210 0.8990
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158556923495E+04 0.75366E+00 -0.14010E+00 2422 0.812E-01 0.589E-01
RMM: 2 -0.158565287632E+04 -0.83641E-01 -0.41774E-01 2953 0.316E-01 0.128E+00
RMM: 3 -0.158578678082E+04 -0.13390E+00 -0.61110E-02 2627 0.137E-01 0.297E+00
RMM: 4 -0.158572472451E+04 0.62056E-01 -0.35609E-02 2537 0.104E-01 0.149E+00
RMM: 5 -0.158562196737E+04 0.10276E+00 -0.12895E-02 2467 0.689E-02 0.721E-01
RMM: 6 -0.158566596615E+04 -0.43999E-01 -0.80965E-03 2605 0.448E-02 0.151E+00
RMM: 7 -0.158561832149E+04 0.47645E-01 -0.39334E-03 2494 0.352E-02 0.426E-01
RMM: 8 -0.158561926273E+04 -0.94124E-03 -0.30507E-03 2561 0.298E-02 0.524E-01
RMM: 9 -0.158561359293E+04 0.56698E-02 -0.17084E-03 2523 0.243E-02 0.238E-01
RMM: 10 -0.158561320203E+04 0.39090E-03 -0.99126E-04 2484 0.205E-02 0.184E-01
RMM: 11 -0.158561298289E+04 0.21914E-03 -0.60303E-04 2451 0.165E-02 0.123E-01
RMM: 12 -0.158561291509E+04 0.67808E-04 -0.26092E-04 2414 0.111E-02 0.805E-02
RMM: 13 -0.158561278038E+04 0.13470E-03 -0.96388E-05 2321 0.642E-03 0.375E-02
RMM: 14 -0.158561277889E+04 0.14948E-05 -0.36072E-05 1691 0.338E-03
1057 T= 1554. E= -.14731336E+04 F= -.15856128E+04 E0= -.15855828E+04 EK= 0.57633E+02 SP= 0.55E+02 SK= 0.23E+00
Information: wavefunction orthogonal band 1201 0.8628
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158459397095E+04 0.10188E+01 -0.13491E+00 2422 0.806E-01 0.580E-01
RMM: 2 -0.158465869908E+04 -0.64728E-01 -0.39559E-01 2951 0.312E-01 0.942E-01
RMM: 3 -0.158489550325E+04 -0.23680E+00 -0.63374E-02 2641 0.137E-01 0.324E+00
RMM: 4 -0.158474997010E+04 0.14553E+00 -0.36209E-02 2485 0.109E-01 0.236E+00
RMM: 5 -0.158478243945E+04 -0.32469E-01 -0.18844E-02 2503 0.797E-02 0.247E+00
RMM: 6 -0.158464688847E+04 0.13555E+00 -0.91287E-03 2494 0.552E-02 0.633E-01
RMM: 7 -0.158463984155E+04 0.70469E-02 -0.43077E-03 2496 0.410E-02 0.438E-01
RMM: 8 -0.158464307697E+04 -0.32354E-02 -0.33273E-03 2567 0.298E-02 0.534E-01
RMM: 9 -0.158463570916E+04 0.73678E-02 -0.18304E-03 2511 0.253E-02 0.244E-01
RMM: 10 -0.158463536033E+04 0.34884E-03 -0.11715E-03 2519 0.213E-02 0.171E-01
RMM: 11 -0.158463543899E+04 -0.78662E-04 -0.70439E-04 2487 0.170E-02 0.151E-01
RMM: 12 -0.158463508205E+04 0.35694E-03 -0.34617E-04 2444 0.122E-02 0.841E-02
RMM: 13 -0.158463496822E+04 0.11383E-03 -0.11760E-04 2323 0.706E-03 0.492E-02
RMM: 14 -0.158463493605E+04 0.32169E-04 -0.51488E-05 1850 0.425E-03 0.284E-02
RMM: 15 -0.158463493012E+04 0.59286E-05 -0.19198E-05 1465 0.264E-03
1058 T= 1505. E= -.14731048E+04 F= -.15846349E+04 E0= -.15846052E+04 EK= 0.55843E+02 SP= 0.55E+02 SK= 0.25E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158367306350E+04 0.96187E+00 -0.13035E+00 2420 0.797E-01 0.568E-01
RMM: 2 -0.158377952893E+04 -0.10647E+00 -0.38685E-01 2958 0.308E-01 0.183E+00
RMM: 3 -0.158381089582E+04 -0.31367E-01 -0.56160E-02 2601 0.134E-01 0.197E+00
RMM: 4 -0.158375232870E+04 0.58567E-01 -0.25797E-02 2652 0.868E-02 0.105E+00
RMM: 5 -0.158373339487E+04 0.18934E-01 -0.10783E-02 2485 0.596E-02 0.835E-01
RMM: 6 -0.158375845473E+04 -0.25060E-01 -0.60564E-03 2595 0.388E-02 0.154E+00
RMM: 7 -0.158371523116E+04 0.43224E-01 -0.37401E-03 2513 0.355E-02 0.401E-01
RMM: 8 -0.158372991186E+04 -0.14681E-01 -0.45800E-03 2708 0.322E-02 0.645E-01
RMM: 9 -0.158371337552E+04 0.16536E-01 -0.30741E-03 2653 0.295E-02 0.291E-01
RMM: 10 -0.158371259053E+04 0.78498E-03 -0.13296E-03 2498 0.236E-02 0.167E-01
RMM: 11 -0.158371237518E+04 0.21536E-03 -0.57482E-04 2431 0.162E-02 0.108E-01
RMM: 12 -0.158371229523E+04 0.79950E-04 -0.23326E-04 2370 0.104E-02 0.723E-02
RMM: 13 -0.158371223869E+04 0.56534E-04 -0.77903E-05 2264 0.596E-03 0.391E-02
RMM: 14 -0.158371223086E+04 0.78355E-05 -0.30104E-05 1658 0.326E-03
1059 T= 1459. E= -.14730792E+04 F= -.15837122E+04 E0= -.15836849E+04 EK= 0.54125E+02 SP= 0.56E+02 SK= 0.24E+00
Information: wavefunction orthogonal band 1207 0.8963
Information: wavefunction orthogonal band 1210 0.8905
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158310450634E+04 0.60773E+00 -0.12279E+00 2420 0.776E-01 0.548E-01
RMM: 2 -0.158318768839E+04 -0.83182E-01 -0.36242E-01 2948 0.297E-01 0.166E+00
RMM: 3 -0.158326186387E+04 -0.74175E-01 -0.54108E-02 2574 0.133E-01 0.216E+00
RMM: 4 -0.158325602824E+04 0.58356E-02 -0.38674E-02 2669 0.948E-02 0.150E+00
RMM: 5 -0.158321726572E+04 0.38763E-01 -0.16481E-02 2478 0.727E-02 0.177E+00
RMM: 6 -0.158315455350E+04 0.62712E-01 -0.66426E-03 2512 0.457E-02 0.969E-01
RMM: 7 -0.158314538061E+04 0.91729E-02 -0.46705E-03 2549 0.396E-02 0.372E-01
RMM: 8 -0.158315177321E+04 -0.63926E-02 -0.42486E-03 2654 0.302E-02 0.518E-01
RMM: 9 -0.158314203345E+04 0.97398E-02 -0.22749E-03 2564 0.264E-02 0.246E-01
RMM: 10 -0.158314163307E+04 0.40039E-03 -0.10307E-03 2463 0.214E-02 0.177E-01
RMM: 11 -0.158314136751E+04 0.26556E-03 -0.62330E-04 2477 0.160E-02 0.144E-01
RMM: 12 -0.158314107742E+04 0.29009E-03 -0.27918E-04 2420 0.113E-02 0.679E-02
RMM: 13 -0.158314102819E+04 0.49229E-04 -0.90646E-05 2291 0.634E-03 0.494E-02
RMM: 14 -0.158314100105E+04 0.27146E-04 -0.39468E-05 1742 0.372E-03 0.285E-02
RMM: 15 -0.158314099352E+04 0.75232E-05 -0.13152E-05 1380 0.230E-03
1060 T= 1423. E= -.14730625E+04 F= -.15831410E+04 E0= -.15831170E+04 EK= 0.52809E+02 SP= 0.57E+02 SK= 0.21E+00
Information: wavefunction orthogonal band 1210 0.8895
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158304438114E+04 0.96620E-01 -0.11825E+00 2420 0.753E-01 0.540E-01
RMM: 2 -0.158308846917E+04 -0.44088E-01 -0.35571E-01 2965 0.288E-01 0.814E-01
RMM: 3 -0.158335049899E+04 -0.26203E+00 -0.54379E-02 2578 0.131E-01 0.357E+00
RMM: 4 -0.158315568067E+04 0.19482E+00 -0.22988E-02 2486 0.887E-02 0.143E+00
RMM: 5 -0.158310764332E+04 0.48037E-01 -0.96446E-03 2604 0.564E-02 0.119E+00
RMM: 6 -0.158309289042E+04 0.14753E-01 -0.65809E-03 2561 0.432E-02 0.550E-01
RMM: 7 -0.158308276077E+04 0.10130E-01 -0.30889E-03 2485 0.334E-02 0.326E-01
RMM: 8 -0.158308785393E+04 -0.50932E-02 -0.25250E-03 2567 0.274E-02 0.474E-01
RMM: 9 -0.158308188249E+04 0.59714E-02 -0.14715E-03 2527 0.216E-02 0.262E-01
RMM: 10 -0.158308114263E+04 0.73985E-03 -0.99814E-04 2529 0.196E-02 0.181E-01
RMM: 11 -0.158308092432E+04 0.21831E-03 -0.57253E-04 2473 0.159E-02 0.111E-01
RMM: 12 -0.158308079648E+04 0.12785E-03 -0.21043E-04 2351 0.101E-02 0.653E-02
RMM: 13 -0.158308075906E+04 0.37423E-04 -0.64584E-05 2109 0.528E-03 0.372E-02
RMM: 14 -0.158308074833E+04 0.10723E-04 -0.23726E-05 1553 0.290E-03 0.225E-02
RMM: 15 -0.158308074433E+04 0.40037E-05 -0.89344E-06 1370 0.181E-03
1061 T= 1403. E= -.14730651E+04 F= -.15830807E+04 E0= -.15830590E+04 EK= 0.52065E+02 SP= 0.58E+02 SK= 0.17E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158344416013E+04 -0.36341E+00 -0.11462E+00 2420 0.736E-01 0.540E-01
RMM: 2 -0.158348576824E+04 -0.41608E-01 -0.34574E-01 2958 0.285E-01 0.826E-01
RMM: 3 -0.158378131761E+04 -0.29555E+00 -0.56062E-02 2578 0.133E-01 0.401E+00
RMM: 4 -0.158357026777E+04 0.21105E+00 -0.31879E-02 2506 0.988E-02 0.173E+00
RMM: 5 -0.158359241630E+04 -0.22149E-01 -0.16104E-02 2506 0.748E-02 0.199E+00
RMM: 6 -0.158348939464E+04 0.10302E+00 -0.74823E-03 2566 0.487E-02 0.549E-01
RMM: 7 -0.158348547815E+04 0.39165E-02 -0.45715E-03 2547 0.376E-02 0.408E-01
RMM: 8 -0.158349039615E+04 -0.49180E-02 -0.36694E-03 2592 0.303E-02 0.588E-01
RMM: 9 -0.158348039905E+04 0.99971E-02 -0.17234E-03 2494 0.253E-02 0.231E-01
RMM: 10 -0.158348009665E+04 0.30240E-03 -0.96859E-04 2486 0.200E-02 0.179E-01
RMM: 11 -0.158348014483E+04 -0.48176E-04 -0.67909E-04 2506 0.163E-02 0.158E-01
RMM: 12 -0.158347981578E+04 0.32904E-03 -0.32108E-04 2440 0.118E-02 0.878E-02
RMM: 13 -0.158347967509E+04 0.14069E-03 -0.10137E-04 2292 0.673E-03 0.453E-02
RMM: 14 -0.158347965592E+04 0.19173E-04 -0.38470E-05 1706 0.363E-03 0.233E-02
RMM: 15 -0.158347965107E+04 0.48484E-05 -0.12703E-05 1374 0.220E-03
1062 T= 1398. E= -.14730803E+04 F= -.15834797E+04 E0= -.15834572E+04 EK= 0.51856E+02 SP= 0.58E+02 SK= 0.13E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158409784588E+04 -0.61819E+00 -0.11743E+00 2421 0.738E-01 0.520E-01
RMM: 2 -0.158413676919E+04 -0.38923E-01 -0.36327E-01 2970 0.291E-01 0.495E-01
RMM: 3 -0.158465083343E+04 -0.51406E+00 -0.64465E-02 2590 0.138E-01 0.472E+00
RMM: 4 -0.158416796165E+04 0.48287E+00 -0.27078E-02 2453 0.101E-01 0.111E+00
RMM: 5 -0.158421236565E+04 -0.44404E-01 -0.16014E-02 2593 0.693E-02 0.184E+00
RMM: 6 -0.158415168548E+04 0.60680E-01 -0.76830E-03 2523 0.475E-02 0.682E-01
RMM: 7 -0.158414011907E+04 0.11566E-01 -0.41956E-03 2521 0.370E-02 0.365E-01
RMM: 8 -0.158414296327E+04 -0.28442E-02 -0.29154E-03 2580 0.281E-02 0.508E-01
RMM: 9 -0.158413697738E+04 0.59859E-02 -0.18810E-03 2540 0.242E-02 0.276E-01
RMM: 10 -0.158413576539E+04 0.12120E-02 -0.92435E-04 2481 0.196E-02 0.186E-01
RMM: 11 -0.158413582114E+04 -0.55751E-04 -0.67101E-04 2521 0.161E-02 0.165E-01
RMM: 12 -0.158413535610E+04 0.46504E-03 -0.30449E-04 2442 0.119E-02 0.701E-02
RMM: 13 -0.158413531714E+04 0.38966E-04 -0.10111E-04 2302 0.669E-03 0.446E-02
RMM: 14 -0.158413529561E+04 0.21524E-04 -0.37239E-05 1710 0.367E-03 0.284E-02
RMM: 15 -0.158413528215E+04 0.13461E-04 -0.14880E-05 1384 0.234E-03 0.177E-02
RMM: 16 -0.158413528016E+04 0.19934E-05 -0.71691E-06 1371 0.165E-03
1063 T= 1401. E= -.14730963E+04 F= -.15841353E+04 E0= -.15841090E+04 EK= 0.51991E+02 SP= 0.59E+02 SK= 0.89E-01
Information: wavefunction orthogonal band 1209 0.8980
Information: wavefunction orthogonal band 1210 0.8352
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158477617487E+04 -0.64089E+00 -0.11796E+00 2420 0.739E-01 0.506E-01
RMM: 2 -0.158488424708E+04 -0.10807E+00 -0.36446E-01 2950 0.295E-01 0.155E+00
RMM: 3 -0.158487261231E+04 0.11635E-01 -0.48752E-02 2656 0.123E-01 0.186E+00
RMM: 4 -0.158494201878E+04 -0.69406E-01 -0.35028E-02 2610 0.956E-02 0.180E+00
RMM: 5 -0.158494352693E+04 -0.15082E-02 -0.18514E-02 2487 0.762E-02 0.228E+00
RMM: 6 -0.158481725206E+04 0.12627E+00 -0.72412E-03 2472 0.506E-02 0.421E-01
RMM: 7 -0.158481713940E+04 0.11266E-03 -0.41083E-03 2598 0.355E-02 0.318E-01
RMM: 8 -0.158482105729E+04 -0.39179E-02 -0.29151E-03 2555 0.271E-02 0.524E-01
RMM: 9 -0.158481428378E+04 0.67735E-02 -0.15295E-03 2505 0.238E-02 0.194E-01
RMM: 10 -0.158481411084E+04 0.17294E-03 -0.86249E-04 2486 0.183E-02 0.163E-01
RMM: 11 -0.158481396521E+04 0.14563E-03 -0.48772E-04 2469 0.144E-02 0.132E-01
RMM: 12 -0.158481371261E+04 0.25260E-03 -0.20687E-04 2373 0.978E-03 0.686E-02
RMM: 13 -0.158481365967E+04 0.52933E-04 -0.72658E-05 2209 0.570E-03 0.401E-02
RMM: 14 -0.158481364618E+04 0.13490E-04 -0.28982E-05 1632 0.335E-03 0.243E-02
RMM: 15 -0.158481364284E+04 0.33426E-05 -0.12432E-05 1373 0.220E-03
1064 T= 1408. E= -.14731210E+04 F= -.15848136E+04 E0= -.15847814E+04 EK= 0.52223E+02 SP= 0.59E+02 SK= 0.61E-01
Information: wavefunction orthogonal band 1206 0.8995
Information: wavefunction orthogonal band 1208 0.8921
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158523735060E+04 -0.42370E+00 -0.11090E+00 2420 0.727E-01 0.491E-01
RMM: 2 -0.158532594205E+04 -0.88591E-01 -0.31559E-01 2927 0.289E-01 0.135E+00
RMM: 3 -0.158533871080E+04 -0.12769E-01 -0.46157E-02 2685 0.118E-01 0.189E+00
RMM: 4 -0.158538526664E+04 -0.46556E-01 -0.30629E-02 2535 0.929E-02 0.232E+00
RMM: 5 -0.158546003534E+04 -0.74769E-01 -0.21706E-02 2532 0.794E-02 0.247E+00
RMM: 6 -0.158527213501E+04 0.18790E+00 -0.85738E-03 2463 0.557E-02 0.389E-01
RMM: 7 -0.158527157492E+04 0.56009E-03 -0.43318E-03 2549 0.383E-02 0.331E-01
RMM: 8 -0.158527058581E+04 0.98911E-03 -0.15975E-03 2446 0.247E-02 0.219E-01
RMM: 9 -0.158527141280E+04 -0.82699E-03 -0.11104E-03 2493 0.203E-02 0.255E-01
RMM: 10 -0.158527141263E+04 0.17769E-06 -0.98347E-04 2595 0.163E-02 0.249E-01
RMM: 11 -0.158527010993E+04 0.13027E-02 -0.61051E-04 2522 0.148E-02 0.126E-01
RMM: 12 -0.158526977565E+04 0.33428E-03 -0.19889E-04 2367 0.977E-03 0.479E-02
RMM: 13 -0.158526976095E+04 0.14695E-04 -0.64544E-05 2076 0.515E-03 0.381E-02
RMM: 14 -0.158526975170E+04 0.92561E-05 -0.29612E-05 1644 0.333E-03
1065 T= 1411. E= -.14731270E+04 F= -.15852698E+04 E0= -.15852309E+04 EK= 0.52330E+02 SP= 0.60E+02 SK= 0.38E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158538175650E+04 -0.11200E+00 -0.11013E+00 2421 0.729E-01 0.479E-01
RMM: 2 -0.158554334076E+04 -0.16158E+00 -0.31111E-01 2908 0.291E-01 0.213E+00
RMM: 3 -0.158544061126E+04 0.10273E+00 -0.47320E-02 2623 0.122E-01 0.118E+00
RMM: 4 -0.158564026014E+04 -0.19965E+00 -0.37075E-02 2665 0.897E-02 0.235E+00
RMM: 5 -0.158548655855E+04 0.15370E+00 -0.16390E-02 2508 0.688E-02 0.208E+00
RMM: 6 -0.158542229105E+04 0.64267E-01 -0.12255E-02 2573 0.605E-02 0.626E-01
RMM: 7 -0.158541646825E+04 0.58228E-02 -0.43162E-03 2481 0.384E-02 0.402E-01
RMM: 8 -0.158541679634E+04 -0.32809E-03 -0.29326E-03 2582 0.271E-02 0.413E-01
RMM: 9 -0.158541320327E+04 0.35931E-02 -0.15340E-03 2467 0.244E-02 0.224E-01
RMM: 10 -0.158541286103E+04 0.34224E-03 -0.86749E-04 2444 0.202E-02 0.140E-01
RMM: 11 -0.158541288369E+04 -0.22656E-04 -0.50476E-04 2459 0.146E-02 0.122E-01
RMM: 12 -0.158541268748E+04 0.19621E-03 -0.19865E-04 2391 0.979E-03 0.599E-02
RMM: 13 -0.158541261258E+04 0.74901E-04 -0.72051E-05 2161 0.540E-03 0.401E-02
RMM: 14 -0.158541260009E+04 0.12487E-04 -0.29779E-05 1637 0.335E-03 0.228E-02
RMM: 15 -0.158541259731E+04 0.27814E-05 -0.12257E-05 1376 0.218E-03
1066 T= 1407. E= -.14731247E+04 F= -.15854126E+04 E0= -.15853680E+04 EK= 0.52208E+02 SP= 0.60E+02 SK= 0.21E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158529090798E+04 0.12169E+00 -0.11520E+00 2421 0.734E-01 0.474E-01
RMM: 2 -0.158548118951E+04 -0.19028E+00 -0.33568E-01 2912 0.296E-01 0.249E+00
RMM: 3 -0.158533712715E+04 0.14406E+00 -0.47725E-02 2631 0.123E-01 0.969E-01
RMM: 4 -0.158542830181E+04 -0.91175E-01 -0.32592E-02 2656 0.893E-02 0.148E+00
RMM: 5 -0.158541581460E+04 0.12487E-01 -0.14953E-02 2479 0.664E-02 0.189E+00
RMM: 6 -0.158532891497E+04 0.86900E-01 -0.58769E-03 2504 0.438E-02 0.519E-01
RMM: 7 -0.158533026279E+04 -0.13478E-02 -0.35656E-03 2545 0.340E-02 0.399E-01
RMM: 8 -0.158532962375E+04 0.63904E-03 -0.29608E-03 2590 0.280E-02 0.493E-01
RMM: 9 -0.158532561158E+04 0.40122E-02 -0.16029E-03 2504 0.249E-02 0.220E-01
RMM: 10 -0.158532525263E+04 0.35895E-03 -0.83692E-04 2455 0.195E-02 0.136E-01
RMM: 11 -0.158532514005E+04 0.11258E-03 -0.41603E-04 2428 0.136E-02 0.923E-02
RMM: 12 -0.158532509627E+04 0.43778E-04 -0.15525E-04 2324 0.839E-03 0.582E-02
RMM: 13 -0.158532501243E+04 0.83841E-04 -0.57909E-05 1975 0.476E-03 0.250E-02
RMM: 14 -0.158532501042E+04 0.20128E-05 -0.20794E-05 1511 0.270E-03
1067 T= 1400. E= -.14731153E+04 F= -.15853250E+04 E0= -.15852780E+04 EK= 0.51943E+02 SP= 0.60E+02 SK= 0.86E-02
Information: wavefunction orthogonal band 1210 0.8981
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158519904910E+04 0.12596E+00 -0.11238E+00 2420 0.722E-01 0.474E-01
RMM: 2 -0.158539511532E+04 -0.19607E+00 -0.33782E-01 2931 0.291E-01 0.233E+00
RMM: 3 -0.158525358879E+04 0.14153E+00 -0.48027E-02 2621 0.123E-01 0.120E+00
RMM: 4 -0.158532054398E+04 -0.66955E-01 -0.31354E-02 2636 0.907E-02 0.200E+00
RMM: 5 -0.158549327620E+04 -0.17273E+00 -0.24683E-02 2551 0.801E-02 0.304E+00
RMM: 6 -0.158523674832E+04 0.25653E+00 -0.11065E-02 2487 0.616E-02 0.399E-01
RMM: 7 -0.158524050723E+04 -0.37589E-02 -0.50239E-03 2545 0.412E-02 0.479E-01
RMM: 8 -0.158523815590E+04 0.23513E-02 -0.34846E-03 2556 0.307E-02 0.464E-01
RMM: 9 -0.158523407815E+04 0.40777E-02 -0.15417E-03 2470 0.249E-02 0.221E-01
RMM: 10 -0.158523372397E+04 0.35418E-03 -0.84955E-04 2445 0.191E-02 0.136E-01
RMM: 11 -0.158523361879E+04 0.10519E-03 -0.38026E-04 2419 0.132E-02 0.104E-01
RMM: 12 -0.158523351199E+04 0.10680E-03 -0.15012E-04 2317 0.852E-03 0.503E-02
RMM: 13 -0.158523348989E+04 0.22103E-04 -0.62545E-05 2007 0.478E-03 0.309E-02
RMM: 14 -0.158523348830E+04 0.15894E-05 -0.25327E-05 1581 0.295E-03
1068 T= 1395. E= -.14731083E+04 F= -.15852335E+04 E0= -.15851875E+04 EK= 0.51758E+02 SP= 0.60E+02 SK= 0.13E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158528619866E+04 -0.52709E-01 -0.11495E+00 2422 0.719E-01 0.463E-01
RMM: 2 -0.158540084581E+04 -0.11465E+00 -0.36309E-01 2947 0.292E-01 0.182E+00
RMM: 3 -0.158535636515E+04 0.44481E-01 -0.46360E-02 2638 0.121E-01 0.141E+00
RMM: 4 -0.158546946552E+04 -0.11310E+00 -0.28785E-02 2622 0.882E-02 0.213E+00
RMM: 5 -0.158541016888E+04 0.59297E-01 -0.14096E-02 2472 0.657E-02 0.173E+00
RMM: 6 -0.158532757327E+04 0.82596E-01 -0.75928E-03 2527 0.494E-02 0.438E-01
RMM: 7 -0.158532776996E+04 -0.19669E-03 -0.30099E-03 2473 0.338E-02 0.406E-01
RMM: 8 -0.158532833772E+04 -0.56776E-03 -0.26774E-03 2579 0.271E-02 0.438E-01
RMM: 9 -0.158532435458E+04 0.39831E-02 -0.13474E-03 2502 0.223E-02 0.234E-01
RMM: 10 -0.158532394531E+04 0.40928E-03 -0.70363E-04 2475 0.173E-02 0.148E-01
RMM: 11 -0.158532383978E+04 0.10552E-03 -0.41110E-04 2442 0.134E-02 0.999E-02
RMM: 12 -0.158532370202E+04 0.13776E-03 -0.16246E-04 2332 0.878E-03 0.497E-02
RMM: 13 -0.158532368186E+04 0.20163E-04 -0.55247E-05 1903 0.463E-03 0.247E-02
RMM: 14 -0.158532367587E+04 0.59910E-05 -0.21225E-05 1533 0.262E-03
1069 T= 1397. E= -.14731079E+04 F= -.15853237E+04 E0= -.15852813E+04 EK= 0.51838E+02 SP= 0.60E+02 SK= 0.45E-03
Information: wavefunction orthogonal band 1204 0.8962
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158556771247E+04 -0.24403E+00 -0.11723E+00 2427 0.711E-01 0.479E-01
RMM: 2 -0.158566084813E+04 -0.93136E-01 -0.37700E-01 2948 0.291E-01 0.143E+00
RMM: 3 -0.158565983520E+04 0.10129E-02 -0.47116E-02 2661 0.121E-01 0.164E+00
RMM: 4 -0.158575031756E+04 -0.90482E-01 -0.28937E-02 2529 0.925E-02 0.275E+00
RMM: 5 -0.158573707337E+04 0.13244E-01 -0.19107E-02 2518 0.757E-02 0.196E+00
RMM: 6 -0.158561128874E+04 0.12578E+00 -0.76106E-03 2460 0.532E-02 0.431E-01
RMM: 7 -0.158561103667E+04 0.25207E-03 -0.40668E-03 2554 0.360E-02 0.346E-01
RMM: 8 -0.158561197566E+04 -0.93899E-03 -0.26743E-03 2539 0.268E-02 0.488E-01
RMM: 9 -0.158560742585E+04 0.45498E-02 -0.12956E-03 2484 0.223E-02 0.189E-01
RMM: 10 -0.158560727478E+04 0.15107E-03 -0.75608E-04 2484 0.174E-02 0.180E-01
RMM: 11 -0.158560707305E+04 0.20173E-03 -0.46056E-04 2478 0.140E-02 0.133E-01
RMM: 12 -0.158560684387E+04 0.22918E-03 -0.19088E-04 2364 0.957E-03 0.467E-02
RMM: 13 -0.158560682368E+04 0.20193E-04 -0.70950E-05 2136 0.510E-03 0.349E-02
RMM: 14 -0.158560680846E+04 0.15219E-04 -0.24724E-05 1582 0.302E-03 0.170E-02
RMM: 15 -0.158560680489E+04 0.35715E-05 -0.91369E-06 1374 0.189E-03
1070 T= 1407. E= -.14731190E+04 F= -.15856068E+04 E0= -.15855690E+04 EK= 0.52187E+02 SP= 0.60E+02 SK= 0.57E-02
Information: wavefunction orthogonal band 1203 0.8824
Information: wavefunction orthogonal band 1209 0.8965
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158589605505E+04 -0.28925E+00 -0.11726E+00 2425 0.710E-01 0.481E-01
RMM: 2 -0.158595067158E+04 -0.54617E-01 -0.37856E-01 2964 0.291E-01 0.796E-01
RMM: 3 -0.158607256612E+04 -0.12189E+00 -0.46921E-02 2650 0.121E-01 0.244E+00
RMM: 4 -0.158603219959E+04 0.40367E-01 -0.25081E-02 2488 0.899E-02 0.212E+00
RMM: 5 -0.158601703496E+04 0.15165E-01 -0.13077E-02 2499 0.662E-02 0.176E+00
RMM: 6 -0.158594298186E+04 0.74053E-01 -0.68565E-03 2490 0.483E-02 0.507E-01
RMM: 7 -0.158594066814E+04 0.23137E-02 -0.36590E-03 2525 0.349E-02 0.408E-01
RMM: 8 -0.158594024577E+04 0.42238E-03 -0.27789E-03 2594 0.264E-02 0.427E-01
RMM: 9 -0.158593552521E+04 0.47206E-02 -0.12209E-03 2476 0.214E-02 0.185E-01
RMM: 10 -0.158593535904E+04 0.16617E-03 -0.81595E-04 2510 0.182E-02 0.151E-01
RMM: 11 -0.158593527592E+04 0.83114E-04 -0.46901E-04 2462 0.144E-02 0.111E-01
RMM: 12 -0.158593513391E+04 0.14201E-03 -0.20160E-04 2371 0.962E-03 0.706E-02
RMM: 13 -0.158593505379E+04 0.80120E-04 -0.69416E-05 2201 0.562E-03 0.293E-02
RMM: 14 -0.158593505131E+04 0.24867E-05 -0.28754E-05 1621 0.303E-03
1071 T= 1419. E= -.14731344E+04 F= -.15859351E+04 E0= -.15859002E+04 EK= 0.52657E+02 SP= 0.60E+02 SK= 0.15E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158606774505E+04 -0.13269E+00 -0.11480E+00 2426 0.705E-01 0.500E-01
RMM: 2 -0.158615136393E+04 -0.83619E-01 -0.37798E-01 2962 0.290E-01 0.130E+00
RMM: 3 -0.158617651393E+04 -0.25150E-01 -0.45668E-02 2651 0.119E-01 0.194E+00
RMM: 4 -0.158618007166E+04 -0.35577E-02 -0.28202E-02 2528 0.918E-02 0.155E+00
RMM: 5 -0.158611927995E+04 0.60792E-01 -0.11425E-02 2443 0.663E-02 0.605E-01
RMM: 6 -0.158614550888E+04 -0.26229E-01 -0.56898E-03 2610 0.378E-02 0.122E+00
RMM: 7 -0.158611027098E+04 0.35238E-01 -0.29364E-03 2482 0.300E-02 0.452E-01
RMM: 8 -0.158611034171E+04 -0.70729E-04 -0.28243E-03 2622 0.277E-02 0.325E-01
RMM: 9 -0.158610775846E+04 0.25832E-02 -0.15649E-03 2537 0.229E-02 0.224E-01
RMM: 10 -0.158610677185E+04 0.98662E-03 -0.70818E-04 2442 0.182E-02 0.102E-01
RMM: 11 -0.158610678430E+04 -0.12447E-04 -0.35722E-04 2431 0.125E-02 0.981E-02
RMM: 12 -0.158610666587E+04 0.11842E-03 -0.13714E-04 2324 0.814E-03 0.497E-02
RMM: 13 -0.158610664104E+04 0.24837E-04 -0.46483E-05 1827 0.428E-03 0.302E-02
RMM: 14 -0.158610663337E+04 0.76693E-05 -0.17157E-05 1434 0.254E-03
1072 T= 1430. E= -.14731499E+04 F= -.15861066E+04 E0= -.15860713E+04 EK= 0.53043E+02 SP= 0.60E+02 SK= 0.27E-01
Information: wavefunction orthogonal band 1206 0.8853
Information: wavefunction orthogonal band 1210 0.8833
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158594982413E+04 0.15682E+00 -0.11736E+00 2424 0.708E-01 0.480E-01
RMM: 2 -0.158602480954E+04 -0.74985E-01 -0.39009E-01 2961 0.293E-01 0.122E+00
RMM: 3 -0.158604641105E+04 -0.21602E-01 -0.44967E-02 2671 0.118E-01 0.165E+00
RMM: 4 -0.158606608924E+04 -0.19678E-01 -0.21431E-02 2511 0.843E-02 0.200E+00
RMM: 5 -0.158606460042E+04 0.14888E-02 -0.12108E-02 2503 0.614E-02 0.176E+00
RMM: 6 -0.158600293730E+04 0.61663E-01 -0.72573E-03 2503 0.489E-02 0.540E-01
RMM: 7 -0.158599336878E+04 0.95685E-02 -0.28477E-03 2476 0.331E-02 0.365E-01
RMM: 8 -0.158599685897E+04 -0.34902E-02 -0.25409E-03 2597 0.249E-02 0.445E-01
RMM: 9 -0.158599118401E+04 0.56750E-02 -0.15408E-03 2554 0.220E-02 0.207E-01
RMM: 10 -0.158599044712E+04 0.73689E-03 -0.73570E-04 2466 0.177E-02 0.164E-01
RMM: 11 -0.158599026661E+04 0.18051E-03 -0.45904E-04 2473 0.139E-02 0.117E-01
RMM: 12 -0.158599013790E+04 0.12872E-03 -0.18964E-04 2355 0.939E-03 0.581E-02
RMM: 13 -0.158599008809E+04 0.49809E-04 -0.60084E-05 2027 0.501E-03 0.317E-02
RMM: 14 -0.158599007412E+04 0.13971E-04 -0.23768E-05 1555 0.281E-03 0.180E-02
RMM: 15 -0.158599007226E+04 0.18556E-05 -0.84716E-06 1373 0.179E-03
1073 T= 1435. E= -.14731457E+04 F= -.15859901E+04 E0= -.15859514E+04 EK= 0.53222E+02 SP= 0.60E+02 SK= 0.41E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158562043044E+04 0.36964E+00 -0.12141E+00 2422 0.727E-01 0.499E-01
RMM: 2 -0.158576948122E+04 -0.14905E+00 -0.39096E-01 2945 0.301E-01 0.214E+00
RMM: 3 -0.158568566336E+04 0.83818E-01 -0.50679E-02 2638 0.126E-01 0.112E+00
RMM: 4 -0.158575390402E+04 -0.68241E-01 -0.32634E-02 2590 0.943E-02 0.238E+00
RMM: 5 -0.158580941655E+04 -0.55513E-01 -0.19402E-02 2525 0.772E-02 0.226E+00
RMM: 6 -0.158567027246E+04 0.13914E+00 -0.74541E-03 2456 0.514E-02 0.617E-01
RMM: 7 -0.158566415632E+04 0.61161E-02 -0.41096E-03 2521 0.382E-02 0.407E-01
RMM: 8 -0.158566819537E+04 -0.40391E-02 -0.39988E-03 2629 0.308E-02 0.506E-01
RMM: 9 -0.158566074556E+04 0.74498E-02 -0.19224E-03 2518 0.257E-02 0.189E-01
RMM: 10 -0.158566052255E+04 0.22301E-03 -0.85016E-04 2450 0.191E-02 0.159E-01
RMM: 11 -0.158566023306E+04 0.28949E-03 -0.44343E-04 2439 0.140E-02 0.106E-01
RMM: 12 -0.158566013617E+04 0.96882E-04 -0.18288E-04 2341 0.908E-03 0.690E-02
RMM: 13 -0.158566008697E+04 0.49203E-04 -0.67988E-05 2093 0.523E-03 0.323E-02
RMM: 14 -0.158566008094E+04 0.60274E-05 -0.25035E-05 1587 0.290E-03
1074 T= 1436. E= -.14731264E+04 F= -.15856601E+04 E0= -.15856174E+04 EK= 0.53261E+02 SP= 0.59E+02 SK= 0.57E-01
Information: wavefunction orthogonal band 1209 0.8810
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158531435665E+04 0.34573E+00 -0.11563E+00 2421 0.724E-01 0.474E-01
RMM: 2 -0.158543524122E+04 -0.12088E+00 -0.35231E-01 2932 0.293E-01 0.187E+00
RMM: 3 -0.158537980296E+04 0.55438E-01 -0.47730E-02 2652 0.122E-01 0.119E+00
RMM: 4 -0.158543778518E+04 -0.57982E-01 -0.23583E-02 2668 0.790E-02 0.128E+00
RMM: 5 -0.158540407857E+04 0.33707E-01 -0.93571E-03 2488 0.521E-02 0.182E+00
RMM: 6 -0.158535654577E+04 0.47533E-01 -0.68994E-03 2553 0.459E-02 0.528E-01
RMM: 7 -0.158535115252E+04 0.53932E-02 -0.30490E-03 2478 0.339E-02 0.305E-01
RMM: 8 -0.158535975231E+04 -0.85998E-02 -0.33728E-03 2652 0.287E-02 0.513E-01
RMM: 9 -0.158535198273E+04 0.77696E-02 -0.23456E-03 2613 0.254E-02 0.267E-01
RMM: 10 -0.158535026036E+04 0.17224E-02 -0.10082E-03 2475 0.208E-02 0.124E-01
RMM: 11 -0.158535053403E+04 -0.27367E-03 -0.50962E-04 2457 0.142E-02 0.119E-01
RMM: 12 -0.158535005748E+04 0.47655E-03 -0.22264E-04 2429 0.938E-03 0.505E-02
RMM: 13 -0.158534997959E+04 0.77883E-04 -0.58806E-05 2016 0.503E-03 0.301E-02
RMM: 14 -0.158534996445E+04 0.15144E-04 -0.22221E-05 1524 0.284E-03 0.216E-02
RMM: 15 -0.158534996191E+04 0.25390E-05 -0.88748E-06 1371 0.186E-03
1075 T= 1439. E= -.14731086E+04 F= -.15853500E+04 E0= -.15853042E+04 EK= 0.53375E+02 SP= 0.59E+02 SK= 0.74E-01
Information: wavefunction orthogonal band 1210 0.8822
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158526950870E+04 0.80456E-01 -0.11729E+00 2423 0.724E-01 0.452E-01
RMM: 2 -0.158530527807E+04 -0.35769E-01 -0.37152E-01 2957 0.292E-01 0.334E-01
RMM: 3 -0.158572772606E+04 -0.42245E+00 -0.58838E-02 2606 0.132E-01 0.425E+00
RMM: 4 -0.158532566180E+04 0.40206E+00 -0.23530E-02 2456 0.917E-02 0.960E-01
RMM: 5 -0.158531644929E+04 0.92125E-02 -0.10945E-02 2576 0.612E-02 0.553E-01
RMM: 6 -0.158536866524E+04 -0.52216E-01 -0.63870E-03 2569 0.402E-02 0.168E+00
RMM: 7 -0.158531087752E+04 0.57788E-01 -0.34424E-03 2502 0.328E-02 0.377E-01
RMM: 8 -0.158532299960E+04 -0.12122E-01 -0.32728E-03 2637 0.286E-02 0.538E-01
RMM: 9 -0.158530875729E+04 0.14242E-01 -0.19036E-03 2583 0.231E-02 0.213E-01
RMM: 10 -0.158530861715E+04 0.14014E-03 -0.91445E-04 2499 0.186E-02 0.186E-01
RMM: 11 -0.158530825989E+04 0.35726E-03 -0.52122E-04 2462 0.151E-02 0.125E-01
RMM: 12 -0.158530812889E+04 0.13100E-03 -0.24213E-04 2394 0.108E-02 0.743E-02
RMM: 13 -0.158530807796E+04 0.50927E-04 -0.83993E-05 2287 0.621E-03 0.437E-02
RMM: 14 -0.158530806066E+04 0.17303E-04 -0.31791E-05 1695 0.364E-03 0.267E-02
RMM: 15 -0.158530805306E+04 0.75973E-05 -0.12154E-05 1372 0.229E-03
1076 T= 1450. E= -.14731039E+04 F= -.15853081E+04 E0= -.15852611E+04 EK= 0.53801E+02 SP= 0.58E+02 SK= 0.92E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158556902027E+04 -0.26096E+00 -0.12053E+00 2422 0.734E-01 0.480E-01
RMM: 2 -0.158561666818E+04 -0.47648E-01 -0.39465E-01 2975 0.295E-01 0.545E-01
RMM: 3 -0.158590365465E+04 -0.28699E+00 -0.55086E-02 2655 0.126E-01 0.344E+00
RMM: 4 -0.158569289372E+04 0.21076E+00 -0.29035E-02 2480 0.971E-02 0.155E+00
RMM: 5 -0.158561640803E+04 0.76486E-01 -0.11595E-02 2489 0.666E-02 0.575E-01
RMM: 6 -0.158563761199E+04 -0.21204E-01 -0.58334E-03 2572 0.418E-02 0.109E+00
RMM: 7 -0.158561417838E+04 0.23434E-01 -0.26338E-03 2520 0.268E-02 0.485E-01
RMM: 8 -0.158561130671E+04 0.28717E-02 -0.15738E-03 2501 0.251E-02 0.258E-01
RMM: 9 -0.158561382372E+04 -0.25170E-02 -0.14445E-03 2584 0.204E-02 0.390E-01
RMM: 10 -0.158561023059E+04 0.35931E-02 -0.93224E-04 2537 0.175E-02 0.171E-01
RMM: 11 -0.158561022867E+04 0.19170E-05 -0.62945E-04 2547 0.154E-02 0.148E-01
RMM: 12 -0.158560982738E+04 0.40129E-03 -0.26336E-04 2403 0.108E-02 0.682E-02
RMM: 13 -0.158560973751E+04 0.89875E-04 -0.75317E-05 2212 0.584E-03 0.340E-02
RMM: 14 -0.158560972981E+04 0.76990E-05 -0.25301E-05 1602 0.311E-03
1077 T= 1472. E= -.14731171E+04 F= -.15856097E+04 E0= -.15855637E+04 EK= 0.54602E+02 SP= 0.58E+02 SK= 0.11E+00
Information: wavefunction orthogonal band 1208 0.8740
Information: wavefunction orthogonal band 1209 0.8890
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158604106710E+04 -0.43133E+00 -0.12127E+00 2421 0.739E-01 0.512E-01
RMM: 2 -0.158609829714E+04 -0.57230E-01 -0.39111E-01 2966 0.295E-01 0.851E-01
RMM: 3 -0.158625562620E+04 -0.15733E+00 -0.50385E-02 2628 0.124E-01 0.284E+00
RMM: 4 -0.158616537009E+04 0.90256E-01 -0.28273E-02 2497 0.953E-02 0.151E+00
RMM: 5 -0.158609301581E+04 0.72354E-01 -0.10319E-02 2462 0.639E-02 0.804E-01
RMM: 6 -0.158611819167E+04 -0.25176E-01 -0.61820E-03 2600 0.390E-02 0.123E+00
RMM: 7 -0.158609126387E+04 0.26928E-01 -0.41513E-03 2554 0.340E-02 0.512E-01
RMM: 8 -0.158608451869E+04 0.67452E-02 -0.23384E-03 2527 0.273E-02 0.364E-01
RMM: 9 -0.158608211160E+04 0.24071E-02 -0.11400E-03 2482 0.211E-02 0.209E-01
RMM: 10 -0.158608158340E+04 0.52820E-03 -0.61756E-04 2446 0.169E-02 0.120E-01
RMM: 11 -0.158608171397E+04 -0.13057E-03 -0.47245E-04 2485 0.141E-02 0.141E-01
RMM: 12 -0.158608153851E+04 0.17546E-03 -0.22714E-04 2377 0.104E-02 0.699E-02
RMM: 13 -0.158608145205E+04 0.86464E-04 -0.74920E-05 2212 0.571E-03 0.350E-02
RMM: 14 -0.158608144444E+04 0.76066E-05 -0.28500E-05 1611 0.316E-03
1078 T= 1499. E= -.14731411E+04 F= -.15860814E+04 E0= -.15860379E+04 EK= 0.55596E+02 SP= 0.57E+02 SK= 0.11E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158640627322E+04 -0.32482E+00 -0.13147E+00 2421 0.763E-01 0.528E-01
RMM: 2 -0.158646237748E+04 -0.56104E-01 -0.42354E-01 2966 0.309E-01 0.897E-01
RMM: 3 -0.158669560660E+04 -0.23323E+00 -0.57775E-02 2588 0.135E-01 0.335E+00
RMM: 4 -0.158654923414E+04 0.14637E+00 -0.36309E-02 2542 0.101E-01 0.170E+00
RMM: 5 -0.158647441975E+04 0.74814E-01 -0.13316E-02 2464 0.706E-02 0.910E-01
RMM: 6 -0.158650788051E+04 -0.33461E-01 -0.76219E-03 2553 0.447E-02 0.163E+00
RMM: 7 -0.158645447526E+04 0.53405E-01 -0.50361E-03 2554 0.392E-02 0.431E-01
RMM: 8 -0.158645710475E+04 -0.26295E-02 -0.28238E-03 2541 0.293E-02 0.484E-01
RMM: 9 -0.158645096591E+04 0.61388E-02 -0.14037E-03 2473 0.231E-02 0.244E-01
RMM: 10 -0.158645046922E+04 0.49669E-03 -0.73944E-04 2452 0.184E-02 0.144E-01
RMM: 11 -0.158645049193E+04 -0.22712E-04 -0.53107E-04 2478 0.151E-02 0.128E-01
RMM: 12 -0.158645033522E+04 0.15671E-03 -0.26658E-04 2421 0.111E-02 0.877E-02
RMM: 13 -0.158645025876E+04 0.76463E-04 -0.94807E-05 2297 0.648E-03 0.476E-02
RMM: 14 -0.158645023937E+04 0.19389E-04 -0.39020E-05 1702 0.370E-03 0.310E-02
RMM: 15 -0.158645023064E+04 0.87328E-05 -0.14117E-05 1386 0.236E-03
1079 T= 1523. E= -.14731534E+04 F= -.15864502E+04 E0= -.15864103E+04 EK= 0.56509E+02 SP= 0.57E+02 SK= 0.11E+00
Information: wavefunction orthogonal band 1198 0.8914
Information: wavefunction orthogonal band 1210 0.8775
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158657747690E+04 -0.12724E+00 -0.13432E+00 2422 0.778E-01 0.515E-01
RMM: 2 -0.158661954090E+04 -0.42064E-01 -0.42236E-01 2961 0.313E-01 0.366E-01
RMM: 3 -0.158708595266E+04 -0.46641E+00 -0.70807E-02 2622 0.142E-01 0.367E+00
RMM: 4 -0.158669319923E+04 0.39275E+00 -0.27727E-02 2462 0.979E-02 0.205E+00
RMM: 5 -0.158663624614E+04 0.56953E-01 -0.15494E-02 2506 0.740E-02 0.900E-01
RMM: 6 -0.158666024479E+04 -0.23999E-01 -0.84418E-03 2661 0.439E-02 0.119E+00
RMM: 7 -0.158662328265E+04 0.36962E-01 -0.36049E-03 2493 0.353E-02 0.349E-01
RMM: 8 -0.158662334475E+04 -0.62102E-04 -0.14631E-03 2463 0.245E-02 0.262E-01
RMM: 9 -0.158662680827E+04 -0.34635E-02 -0.18715E-03 2657 0.212E-02 0.439E-01
RMM: 10 -0.158662188216E+04 0.49261E-02 -0.11730E-03 2555 0.198E-02 0.198E-01
RMM: 11 -0.158662177635E+04 0.10581E-03 -0.78681E-04 2571 0.168E-02 0.144E-01
RMM: 12 -0.158662151542E+04 0.26092E-03 -0.32232E-04 2448 0.119E-02 0.746E-02
RMM: 13 -0.158662140965E+04 0.10578E-03 -0.10971E-04 2327 0.665E-03 0.468E-02
RMM: 14 -0.158662137009E+04 0.39558E-04 -0.37509E-05 1741 0.388E-03 0.267E-02
RMM: 15 -0.158662136509E+04 0.49996E-05 -0.15724E-05 1395 0.252E-03
1080 T= 1543. E= -.14731431E+04 F= -.15866214E+04 E0= -.15865873E+04 EK= 0.57234E+02 SP= 0.56E+02 SK= 0.96E-01
Information: wavefunction orthogonal band 1200 0.8922
Information: wavefunction orthogonal band 1207 0.8894
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158672267284E+04 -0.10130E+00 -0.13052E+00 2420 0.775E-01 0.515E-01
RMM: 2 -0.158676480415E+04 -0.42131E-01 -0.40330E-01 2949 0.308E-01 0.438E-01
RMM: 3 -0.158731493035E+04 -0.55013E+00 -0.71935E-02 2632 0.143E-01 0.455E+00
RMM: 4 -0.158682405712E+04 0.49087E+00 -0.32430E-02 2457 0.107E-01 0.157E+00
RMM: 5 -0.158678067941E+04 0.43378E-01 -0.14551E-02 2520 0.724E-02 0.925E-01
RMM: 6 -0.158682482902E+04 -0.44150E-01 -0.91401E-03 2635 0.450E-02 0.147E+00
RMM: 7 -0.158676678717E+04 0.58042E-01 -0.47902E-03 2503 0.405E-02 0.359E-01
RMM: 8 -0.158676702322E+04 -0.23606E-03 -0.18037E-03 2455 0.277E-02 0.339E-01
RMM: 9 -0.158676821305E+04 -0.11898E-02 -0.14256E-03 2542 0.204E-02 0.341E-01
RMM: 10 -0.158676552654E+04 0.26865E-02 -0.10924E-03 2546 0.194E-02 0.222E-01
RMM: 11 -0.158676518592E+04 0.34061E-03 -0.68145E-04 2512 0.166E-02 0.167E-01
RMM: 12 -0.158676489923E+04 0.28670E-03 -0.32395E-04 2440 0.124E-02 0.764E-02
RMM: 13 -0.158676482897E+04 0.70261E-04 -0.10720E-04 2310 0.698E-03 0.423E-02
RMM: 14 -0.158676481291E+04 0.16061E-04 -0.40938E-05 1792 0.391E-03 0.286E-02
RMM: 15 -0.158676480245E+04 0.10453E-04 -0.16288E-05 1404 0.249E-03 0.188E-02
RMM: 16 -0.158676479731E+04 0.51450E-05 -0.70725E-06 1359 0.167E-03
1081 T= 1561. E= -.14731328E+04 F= -.15867648E+04 E0= -.15867392E+04 EK= 0.57897E+02 SP= 0.56E+02 SK= 0.79E-01
Information: wavefunction orthogonal band 1208 0.8983
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158702736569E+04 -0.26256E+00 -0.13275E+00 2422 0.775E-01 0.516E-01
RMM: 2 -0.158711405636E+04 -0.86691E-01 -0.42139E-01 2950 0.309E-01 0.123E+00
RMM: 3 -0.158715804971E+04 -0.43993E-01 -0.52679E-02 2631 0.128E-01 0.210E+00
RMM: 4 -0.158717775239E+04 -0.19703E-01 -0.34672E-02 2573 0.985E-02 0.189E+00
RMM: 5 -0.158714797567E+04 0.29777E-01 -0.15090E-02 2459 0.736E-02 0.160E+00
RMM: 6 -0.158707675169E+04 0.71224E-01 -0.57216E-03 2572 0.419E-02 0.571E-01
RMM: 7 -0.158707606453E+04 0.68716E-03 -0.36692E-03 2502 0.352E-02 0.464E-01
RMM: 8 -0.158707643087E+04 -0.36634E-03 -0.31828E-03 2622 0.284E-02 0.406E-01
RMM: 9 -0.158707310145E+04 0.33294E-02 -0.18737E-03 2571 0.244E-02 0.244E-01
RMM: 10 -0.158707152476E+04 0.15767E-02 -0.96947E-04 2486 0.203E-02 0.138E-01
RMM: 11 -0.158707148704E+04 0.37718E-04 -0.45374E-04 2424 0.144E-02 0.103E-01
RMM: 12 -0.158707137282E+04 0.11422E-03 -0.17502E-04 2335 0.906E-03 0.646E-02
RMM: 13 -0.158707129836E+04 0.74460E-04 -0.57635E-05 2015 0.487E-03 0.314E-02
RMM: 14 -0.158707128727E+04 0.11097E-04 -0.20694E-05 1496 0.279E-03 0.208E-02
RMM: 15 -0.158707128397E+04 0.32947E-05 -0.81584E-06 1370 0.178E-03
1082 T= 1581. E= -.14731326E+04 F= -.15870713E+04 E0= -.15870551E+04 EK= 0.58661E+02 SP= 0.55E+02 SK= 0.58E-01
Information: wavefunction orthogonal band 1206 0.8908
Information: wavefunction orthogonal band 1209 0.8894
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158750130835E+04 -0.43002E+00 -0.12465E+00 2421 0.771E-01 0.572E-01
RMM: 2 -0.158759001953E+04 -0.88711E-01 -0.38100E-01 2934 0.300E-01 0.134E+00
RMM: 3 -0.158764683687E+04 -0.56817E-01 -0.53343E-02 2622 0.129E-01 0.234E+00
RMM: 4 -0.158769342983E+04 -0.46593E-01 -0.40940E-02 2573 0.106E-01 0.207E+00
RMM: 5 -0.158767563765E+04 0.17792E-01 -0.20330E-02 2477 0.824E-02 0.214E+00
RMM: 6 -0.158754366703E+04 0.13197E+00 -0.73785E-03 2513 0.498E-02 0.455E-01
RMM: 7 -0.158754532427E+04 -0.16572E-02 -0.43841E-03 2505 0.385E-02 0.494E-01
RMM: 8 -0.158754722055E+04 -0.18963E-02 -0.37641E-03 2624 0.303E-02 0.407E-01
RMM: 9 -0.158754280707E+04 0.44135E-02 -0.21016E-03 2570 0.241E-02 0.232E-01
RMM: 10 -0.158754084045E+04 0.19666E-02 -0.94793E-04 2475 0.197E-02 0.149E-01
RMM: 11 -0.158754077877E+04 0.61682E-04 -0.50174E-04 2446 0.149E-02 0.118E-01
RMM: 12 -0.158754062853E+04 0.15024E-03 -0.19957E-04 2335 0.979E-03 0.727E-02
RMM: 13 -0.158754057777E+04 0.50767E-04 -0.67860E-05 2207 0.560E-03 0.344E-02
RMM: 14 -0.158754056830E+04 0.94676E-05 -0.27833E-05 1599 0.311E-03
1083 T= 1604. E= -.14731523E+04 F= -.15875406E+04 E0= -.15875325E+04 EK= 0.59495E+02 SP= 0.55E+02 SK= 0.36E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158791075321E+04 -0.37018E+00 -0.12258E+00 2420 0.775E-01 0.589E-01
RMM: 2 -0.158795967300E+04 -0.48920E-01 -0.35846E-01 2934 0.298E-01 0.804E-01
RMM: 3 -0.158828031103E+04 -0.32064E+00 -0.63183E-02 2586 0.139E-01 0.354E+00
RMM: 4 -0.158796731291E+04 0.31300E+00 -0.26085E-02 2453 0.991E-02 0.110E+00
RMM: 5 -0.158796907645E+04 -0.17635E-02 -0.11156E-02 2503 0.661E-02 0.105E+00
RMM: 6 -0.158797427750E+04 -0.52010E-02 -0.58558E-03 2619 0.381E-02 0.110E+00
RMM: 7 -0.158795355655E+04 0.20721E-01 -0.39872E-03 2553 0.336E-02 0.400E-01
RMM: 8 -0.158794869988E+04 0.48567E-02 -0.17308E-03 2468 0.261E-02 0.228E-01
RMM: 9 -0.158795151598E+04 -0.28161E-02 -0.14102E-03 2569 0.208E-02 0.297E-01
RMM: 10 -0.158795085701E+04 0.65896E-03 -0.12022E-03 2617 0.169E-02 0.237E-01
RMM: 11 -0.158794858149E+04 0.22755E-02 -0.85571E-04 2603 0.167E-02 0.168E-01
RMM: 12 -0.158794792884E+04 0.65265E-03 -0.35745E-04 2462 0.124E-02 0.685E-02
RMM: 13 -0.158794785664E+04 0.72201E-04 -0.10397E-04 2298 0.689E-03 0.427E-02
RMM: 14 -0.158794784279E+04 0.13843E-04 -0.35312E-05 1695 0.375E-03 0.264E-02
RMM: 15 -0.158794783741E+04 0.53892E-05 -0.13338E-05 1380 0.229E-03
1084 T= 1622. E= -.14731751E+04 F= -.15879478E+04 E0= -.15879452E+04 EK= 0.60167E+02 SP= 0.55E+02 SK= 0.16E-01
Information: wavefunction orthogonal band 1200 0.8782
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158799332764E+04 -0.45485E-01 -0.13165E+00 2420 0.795E-01 0.581E-01
RMM: 2 -0.158807177227E+04 -0.78445E-01 -0.37865E-01 2911 0.311E-01 0.123E+00
RMM: 3 -0.158818901773E+04 -0.11725E+00 -0.60064E-02 2629 0.136E-01 0.269E+00
RMM: 4 -0.158815885040E+04 0.30167E-01 -0.35125E-02 2500 0.107E-01 0.235E+00
RMM: 5 -0.158819312829E+04 -0.34278E-01 -0.20112E-02 2508 0.805E-02 0.229E+00
RMM: 6 -0.158804036421E+04 0.15276E+00 -0.89853E-03 2499 0.553E-02 0.500E-01
RMM: 7 -0.158803847247E+04 0.18917E-02 -0.41572E-03 2559 0.374E-02 0.385E-01
RMM: 8 -0.158804040895E+04 -0.19365E-02 -0.34771E-03 2563 0.304E-02 0.601E-01
RMM: 9 -0.158803332002E+04 0.70889E-02 -0.17490E-03 2499 0.257E-02 0.222E-01
RMM: 10 -0.158803317679E+04 0.14323E-03 -0.10433E-03 2498 0.206E-02 0.181E-01
RMM: 11 -0.158803307135E+04 0.10544E-03 -0.59272E-04 2452 0.166E-02 0.124E-01
RMM: 12 -0.158803287960E+04 0.19174E-03 -0.27333E-04 2421 0.112E-02 0.829E-02
RMM: 13 -0.158803281279E+04 0.66810E-04 -0.95481E-05 2309 0.670E-03 0.377E-02
RMM: 14 -0.158803280104E+04 0.11749E-04 -0.41203E-05 1724 0.354E-03 0.295E-02
RMM: 15 -0.158803279328E+04 0.77675E-05 -0.14555E-05 1388 0.239E-03
1085 T= 1628. E= -.14731845E+04 F= -.15880328E+04 E0= -.15880336E+04 EK= 0.60412E+02 SP= 0.54E+02 SK= 0.35E-02
Information: wavefunction orthogonal band 1209 0.8588
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158766120934E+04 0.37159E+00 -0.13869E+00 2420 0.816E-01 0.576E-01
RMM: 2 -0.158774504308E+04 -0.83834E-01 -0.39003E-01 2922 0.320E-01 0.110E+00
RMM: 3 -0.158786941091E+04 -0.12437E+00 -0.62595E-02 2660 0.137E-01 0.273E+00
RMM: 4 -0.158785060564E+04 0.18805E-01 -0.39379E-02 2509 0.110E-01 0.228E+00
RMM: 5 -0.158792564778E+04 -0.75042E-01 -0.24067E-02 2513 0.872E-02 0.287E+00
RMM: 6 -0.158770801766E+04 0.21763E+00 -0.10683E-02 2480 0.617E-02 0.608E-01
RMM: 7 -0.158770271067E+04 0.53070E-02 -0.45912E-03 2494 0.438E-02 0.343E-01
RMM: 8 -0.158770242562E+04 0.28506E-03 -0.19816E-03 2528 0.262E-02 0.238E-01
RMM: 9 -0.158770351910E+04 -0.10935E-02 -0.16543E-03 2567 0.227E-02 0.334E-01
RMM: 10 -0.158770511005E+04 -0.15909E-02 -0.15796E-03 2648 0.212E-02 0.334E-01
RMM: 11 -0.158770219178E+04 0.29183E-02 -0.99619E-04 2596 0.178E-02 0.145E-01
RMM: 12 -0.158770174315E+04 0.44863E-03 -0.35224E-04 2453 0.119E-02 0.850E-02
RMM: 13 -0.158770151043E+04 0.23273E-03 -0.11631E-04 2315 0.723E-03 0.484E-02
RMM: 14 -0.158770148489E+04 0.25542E-04 -0.41195E-05 1797 0.423E-03 0.302E-02
RMM: 15 -0.158770148046E+04 0.44246E-05 -0.21499E-05 1491 0.285E-03
1086 T= 1621. E= -.14731835E+04 F= -.15877015E+04 E0= -.15877044E+04 EK= 0.60124E+02 SP= 0.54E+02 SK= 0.10E-03
Information: wavefunction orthogonal band 1207 0.8906
Information: wavefunction orthogonal band 1210 0.8956
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158699683153E+04 0.70465E+00 -0.13953E+00 2420 0.824E-01 0.596E-01
RMM: 2 -0.158703644933E+04 -0.39618E-01 -0.38604E-01 2928 0.320E-01 0.578E-01
RMM: 3 -0.158752045826E+04 -0.48401E+00 -0.80486E-02 2564 0.160E-01 0.494E+00
RMM: 4 -0.158713516860E+04 0.38529E+00 -0.39318E-02 2479 0.113E-01 0.150E+00
RMM: 5 -0.158708737899E+04 0.47790E-01 -0.17466E-02 2532 0.782E-02 0.133E+00
RMM: 6 -0.158708414608E+04 0.32329E-02 -0.87094E-03 2554 0.493E-02 0.147E+00
RMM: 7 -0.158704127995E+04 0.42866E-01 -0.57643E-03 2529 0.438E-02 0.379E-01
RMM: 8 -0.158705020438E+04 -0.89244E-02 -0.43682E-03 2585 0.344E-02 0.617E-01
RMM: 9 -0.158703764270E+04 0.12562E-01 -0.21152E-03 2495 0.275E-02 0.203E-01
RMM: 10 -0.158703747130E+04 0.17140E-03 -0.10291E-03 2458 0.211E-02 0.170E-01
RMM: 11 -0.158703785951E+04 -0.38820E-03 -0.79872E-04 2531 0.173E-02 0.166E-01
RMM: 12 -0.158703722685E+04 0.63266E-03 -0.35590E-04 2445 0.127E-02 0.856E-02
RMM: 13 -0.158703711962E+04 0.10723E-03 -0.11813E-04 2311 0.735E-03 0.471E-02
RMM: 14 -0.158703709678E+04 0.22834E-04 -0.42761E-05 1741 0.394E-03 0.279E-02
RMM: 15 -0.158703709136E+04 0.54256E-05 -0.15081E-05 1385 0.244E-03
1087 T= 1601. E= -.14731654E+04 F= -.15870371E+04 E0= -.15870402E+04 EK= 0.59400E+02 SP= 0.54E+02 SK= 0.51E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158622528550E+04 0.81181E+00 -0.14125E+00 2420 0.831E-01 0.607E-01
RMM: 2 -0.158627633722E+04 -0.51052E-01 -0.38774E-01 2926 0.320E-01 0.923E-01
RMM: 3 -0.158661405213E+04 -0.33771E+00 -0.67874E-02 2599 0.145E-01 0.415E+00
RMM: 4 -0.158627926967E+04 0.33478E+00 -0.26947E-02 2465 0.102E-01 0.880E-01
RMM: 5 -0.158627732978E+04 0.19399E-02 -0.11233E-02 2561 0.650E-02 0.815E-01
RMM: 6 -0.158630065255E+04 -0.23323E-01 -0.61797E-03 2553 0.411E-02 0.111E+00
RMM: 7 -0.158627468419E+04 0.25968E-01 -0.37058E-03 2584 0.306E-02 0.500E-01
RMM: 8 -0.158627668255E+04 -0.19984E-02 -0.35679E-03 2653 0.303E-02 0.475E-01
RMM: 9 -0.158626812625E+04 0.85563E-02 -0.23292E-03 2606 0.252E-02 0.313E-01
RMM: 10 -0.158626642302E+04 0.17032E-02 -0.12757E-03 2521 0.220E-02 0.201E-01
RMM: 11 -0.158626621988E+04 0.20315E-03 -0.70354E-04 2482 0.173E-02 0.149E-01
RMM: 12 -0.158626587315E+04 0.34672E-03 -0.26625E-04 2395 0.116E-02 0.653E-02
RMM: 13 -0.158626580523E+04 0.67924E-04 -0.84607E-05 2289 0.598E-03 0.405E-02
RMM: 14 -0.158626577880E+04 0.26425E-04 -0.28474E-05 1648 0.345E-03 0.230E-02
RMM: 15 -0.158626577544E+04 0.33664E-05 -0.11460E-05 1372 0.218E-03
1088 T= 1576. E= -.14731421E+04 F= -.15862658E+04 E0= -.15862649E+04 EK= 0.58479E+02 SP= 0.55E+02 SK= 0.14E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158563452060E+04 0.63126E+00 -0.14300E+00 2420 0.839E-01 0.613E-01
RMM: 2 -0.158577861658E+04 -0.14410E+00 -0.40454E-01 2924 0.324E-01 0.199E+00
RMM: 3 -0.158575130793E+04 0.27309E-01 -0.60764E-02 2632 0.139E-01 0.183E+00
RMM: 4 -0.158579454546E+04 -0.43238E-01 -0.42143E-02 2609 0.105E-01 0.221E+00
RMM: 5 -0.158574586352E+04 0.48682E-01 -0.17808E-02 2481 0.788E-02 0.164E+00
RMM: 6 -0.158570424521E+04 0.41618E-01 -0.88881E-03 2562 0.496E-02 0.983E-01
RMM: 7 -0.158567875811E+04 0.25487E-01 -0.59546E-03 2574 0.424E-02 0.418E-01
RMM: 8 -0.158568810548E+04 -0.93474E-02 -0.48858E-03 2610 0.352E-02 0.661E-01
RMM: 9 -0.158567606798E+04 0.12037E-01 -0.26132E-03 2531 0.302E-02 0.256E-01
RMM: 10 -0.158567568356E+04 0.38442E-03 -0.14302E-03 2496 0.242E-02 0.212E-01
RMM: 11 -0.158567545018E+04 0.23339E-03 -0.82533E-04 2494 0.180E-02 0.154E-01
RMM: 12 -0.158567511288E+04 0.33729E-03 -0.30221E-04 2414 0.119E-02 0.646E-02
RMM: 13 -0.158567502931E+04 0.83575E-04 -0.95162E-05 2304 0.639E-03 0.401E-02
RMM: 14 -0.158567499625E+04 0.33060E-04 -0.48634E-05 1817 0.386E-03 0.287E-02
RMM: 15 -0.158567497936E+04 0.16888E-04 -0.15501E-05 1414 0.246E-03 0.152E-02
RMM: 16 -0.158567497690E+04 0.24583E-05 -0.73314E-06 1372 0.171E-03
1089 T= 1555. E= -.14731154E+04 F= -.15856750E+04 E0= -.15856650E+04 EK= 0.57670E+02 SP= 0.55E+02 SK= 0.24E-01
Information: wavefunction orthogonal band 1202 0.8816
Information: wavefunction orthogonal band 1205 0.8984
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158545352912E+04 0.22145E+00 -0.13368E+00 2421 0.802E-01 0.606E-01
RMM: 2 -0.158571012090E+04 -0.25659E+00 -0.40988E-01 2922 0.316E-01 0.288E+00
RMM: 3 -0.158552628093E+04 0.18384E+00 -0.61639E-02 2585 0.141E-01 0.123E+00
RMM: 4 -0.158555672001E+04 -0.30439E-01 -0.27379E-02 2610 0.919E-02 0.117E+00
RMM: 5 -0.158561326679E+04 -0.56547E-01 -0.13910E-02 2516 0.620E-02 0.242E+00
RMM: 6 -0.158549839254E+04 0.11487E+00 -0.70794E-03 2513 0.489E-02 0.510E-01
RMM: 7 -0.158549960443E+04 -0.12119E-02 -0.40815E-03 2526 0.382E-02 0.450E-01
RMM: 8 -0.158550154634E+04 -0.19419E-02 -0.33643E-03 2584 0.294E-02 0.559E-01
RMM: 9 -0.158549457730E+04 0.69690E-02 -0.17925E-03 2510 0.260E-02 0.231E-01
RMM: 10 -0.158549452581E+04 0.51484E-04 -0.10766E-03 2512 0.204E-02 0.184E-01
RMM: 11 -0.158549404575E+04 0.48006E-03 -0.53395E-04 2464 0.150E-02 0.118E-01
RMM: 12 -0.158549384412E+04 0.20163E-03 -0.22894E-04 2407 0.985E-03 0.621E-02
RMM: 13 -0.158549372578E+04 0.11833E-03 -0.75883E-05 2216 0.563E-03 0.360E-02
RMM: 14 -0.158549371372E+04 0.12061E-04 -0.36009E-05 1675 0.341E-03 0.296E-02
RMM: 15 -0.158549369786E+04 0.15860E-04 -0.13297E-05 1374 0.228E-03 0.141E-02
RMM: 16 -0.158549369568E+04 0.21810E-05 -0.65960E-06 1372 0.160E-03
1090 T= 1542. E= -.14731208E+04 F= -.15854937E+04 E0= -.15854723E+04 EK= 0.57190E+02 SP= 0.55E+02 SK= 0.33E-01
Information: wavefunction orthogonal band 1209 0.8721
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158555072873E+04 -0.57031E-01 -0.12712E+00 2422 0.784E-01 0.635E-01
RMM: 2 -0.158567620810E+04 -0.12548E+00 -0.38691E-01 2934 0.308E-01 0.190E+00
RMM: 3 -0.158569826343E+04 -0.22055E-01 -0.57041E-02 2589 0.135E-01 0.206E+00
RMM: 4 -0.158561727269E+04 0.80991E-01 -0.21751E-02 2565 0.873E-02 0.130E+00
RMM: 5 -0.158563881259E+04 -0.21540E-01 -0.10500E-02 2499 0.594E-02 0.170E+00
RMM: 6 -0.158562225278E+04 0.16560E-01 -0.67449E-03 2555 0.427E-02 0.830E-01
RMM: 7 -0.158559215203E+04 0.30101E-01 -0.31689E-03 2477 0.340E-02 0.331E-01
RMM: 8 -0.158559999195E+04 -0.78399E-02 -0.32044E-03 2612 0.293E-02 0.566E-01
RMM: 9 -0.158559055641E+04 0.94355E-02 -0.20211E-03 2561 0.246E-02 0.266E-01
RMM: 10 -0.158559020481E+04 0.35160E-03 -0.10483E-03 2500 0.205E-02 0.182E-01
RMM: 11 -0.158559011122E+04 0.93592E-04 -0.55319E-04 2464 0.157E-02 0.122E-01
RMM: 12 -0.158558986306E+04 0.24816E-03 -0.25459E-04 2410 0.104E-02 0.780E-02
RMM: 13 -0.158558974493E+04 0.11813E-03 -0.88723E-05 2296 0.631E-03 0.428E-02
RMM: 14 -0.158558971340E+04 0.31529E-04 -0.33735E-05 1674 0.366E-03 0.292E-02
RMM: 15 -0.158558970601E+04 0.73912E-05 -0.12756E-05 1372 0.231E-03
1091 T= 1535. E= -.14731449E+04 F= -.15855897E+04 E0= -.15855588E+04 EK= 0.56932E+02 SP= 0.55E+02 SK= 0.42E-01
Information: wavefunction orthogonal band 1210 0.8926
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158560136988E+04 -0.11656E-01 -0.12944E+00 2420 0.814E-01 0.663E-01
RMM: 2 -0.158573154142E+04 -0.13017E+00 -0.35572E-01 2909 0.309E-01 0.194E+00
RMM: 3 -0.158575947577E+04 -0.27934E-01 -0.58831E-02 2607 0.136E-01 0.224E+00
RMM: 4 -0.158568818991E+04 0.71286E-01 -0.24480E-02 2560 0.900E-02 0.103E+00
RMM: 5 -0.158567996803E+04 0.82219E-02 -0.10321E-02 2554 0.555E-02 0.118E+00
RMM: 6 -0.158565076285E+04 0.29205E-01 -0.48389E-03 2548 0.374E-02 0.105E+00
RMM: 7 -0.158564051444E+04 0.10248E-01 -0.38216E-03 2558 0.355E-02 0.404E-01
RMM: 8 -0.158565020680E+04 -0.96924E-02 -0.39412E-03 2683 0.313E-02 0.638E-01
RMM: 9 -0.158563813684E+04 0.12070E-01 -0.24796E-03 2591 0.280E-02 0.246E-01
RMM: 10 -0.158563820494E+04 -0.68103E-04 -0.13541E-03 2521 0.227E-02 0.211E-01
RMM: 11 -0.158563767730E+04 0.52764E-03 -0.69954E-04 2480 0.172E-02 0.137E-01
RMM: 12 -0.158563733724E+04 0.34007E-03 -0.31047E-04 2446 0.115E-02 0.804E-02
RMM: 13 -0.158563717334E+04 0.16389E-03 -0.10084E-04 2312 0.683E-03 0.423E-02
RMM: 14 -0.158563715716E+04 0.16182E-04 -0.41722E-05 1762 0.390E-03 0.266E-02
RMM: 15 -0.158563715164E+04 0.55221E-05 -0.16233E-05 1398 0.253E-03
1092 T= 1526. E= -.14731567E+04 F= -.15856372E+04 E0= -.15856013E+04 EK= 0.56607E+02 SP= 0.56E+02 SK= 0.49E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158547302087E+04 0.16414E+00 -0.14149E+00 2420 0.857E-01 0.687E-01
RMM: 2 -0.158557001216E+04 -0.96991E-01 -0.36441E-01 2889 0.323E-01 0.162E+00
RMM: 3 -0.158571155394E+04 -0.14154E+00 -0.64666E-02 2620 0.142E-01 0.287E+00
RMM: 4 -0.158557560752E+04 0.13595E+00 -0.28513E-02 2532 0.983E-02 0.115E+00
RMM: 5 -0.158562797232E+04 -0.52365E-01 -0.14731E-02 2589 0.631E-02 0.220E+00
RMM: 6 -0.158552108200E+04 0.10689E+00 -0.79833E-03 2525 0.500E-02 0.863E-01
RMM: 7 -0.158551380827E+04 0.72737E-02 -0.54912E-03 2550 0.437E-02 0.460E-01
RMM: 8 -0.158552413030E+04 -0.10322E-01 -0.47567E-03 2634 0.348E-02 0.678E-01
RMM: 9 -0.158551057724E+04 0.13553E-01 -0.27881E-03 2555 0.299E-02 0.261E-01
RMM: 10 -0.158551051554E+04 0.61699E-04 -0.15933E-03 2522 0.249E-02 0.232E-01
RMM: 11 -0.158551018378E+04 0.33176E-03 -0.89436E-04 2483 0.193E-02 0.159E-01
RMM: 12 -0.158550967716E+04 0.50663E-03 -0.40380E-04 2443 0.134E-02 0.693E-02
RMM: 13 -0.158550960084E+04 0.76311E-04 -0.12653E-04 2345 0.736E-03 0.590E-02
RMM: 14 -0.158550953533E+04 0.65514E-04 -0.60054E-05 2010 0.440E-03 0.385E-02
RMM: 15 -0.158550951016E+04 0.25170E-04 -0.22194E-05 1527 0.306E-03 0.214E-02
RMM: 16 -0.158550950742E+04 0.27429E-05 -0.10126E-05 1372 0.206E-03
1093 T= 1513. E= -.14731395E+04 F= -.15855095E+04 E0= -.15854734E+04 EK= 0.56114E+02 SP= 0.56E+02 SK= 0.54E-01
Information: wavefunction orthogonal band 1207 0.8982
Information: wavefunction orthogonal band 1209 0.8821
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158537786956E+04 0.13164E+00 -0.14254E+00 2421 0.869E-01 0.659E-01
RMM: 2 -0.158541385393E+04 -0.35984E-01 -0.34844E-01 2905 0.320E-01 0.648E-01
RMM: 3 -0.158615751046E+04 -0.74366E+00 -0.88973E-02 2530 0.167E-01 0.620E+00
RMM: 4 -0.158552380335E+04 0.63371E+00 -0.45613E-02 2467 0.126E-01 0.137E+00
RMM: 5 -0.158544623265E+04 0.77571E-01 -0.18415E-02 2530 0.837E-02 0.920E-01
RMM: 6 -0.158554786242E+04 -0.10163E+00 -0.12088E-02 2579 0.543E-02 0.223E+00
RMM: 7 -0.158541807864E+04 0.12978E+00 -0.71747E-03 2512 0.481E-02 0.516E-01
RMM: 8 -0.158542686654E+04 -0.87879E-02 -0.59290E-03 2599 0.403E-02 0.713E-01
RMM: 9 -0.158541367585E+04 0.13191E-01 -0.26775E-03 2504 0.311E-02 0.274E-01
RMM: 10 -0.158541355451E+04 0.12134E-03 -0.14194E-03 2488 0.238E-02 0.195E-01
RMM: 11 -0.158541416402E+04 -0.60951E-03 -0.11816E-03 2586 0.192E-02 0.181E-01
RMM: 12 -0.158541305777E+04 0.11063E-02 -0.58500E-04 2518 0.144E-02 0.102E-01
RMM: 13 -0.158541277546E+04 0.28231E-03 -0.19879E-04 2380 0.923E-03 0.615E-02
RMM: 14 -0.158541274810E+04 0.27365E-04 -0.74774E-05 2230 0.529E-03 0.499E-02
RMM: 15 -0.158541271292E+04 0.35175E-04 -0.29071E-05 1627 0.335E-03 0.264E-02
RMM: 16 -0.158541270942E+04 0.35013E-05 -0.12013E-05 1374 0.225E-03
1094 T= 1500. E= -.14731162E+04 F= -.15854127E+04 E0= -.15853798E+04 EK= 0.55649E+02 SP= 0.57E+02 SK= 0.55E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158555030797E+04 -0.13760E+00 -0.13518E+00 2420 0.841E-01 0.644E-01
RMM: 2 -0.158559194507E+04 -0.41637E-01 -0.35552E-01 2910 0.312E-01 0.610E-01
RMM: 3 -0.158639785448E+04 -0.80591E+00 -0.84911E-02 2568 0.156E-01 0.575E+00
RMM: 4 -0.158567422070E+04 0.72363E+00 -0.45072E-02 2470 0.127E-01 0.176E+00
RMM: 5 -0.158565435357E+04 0.19867E-01 -0.22650E-02 2554 0.868E-02 0.143E+00
RMM: 6 -0.158563483733E+04 0.19516E-01 -0.99484E-03 2535 0.522E-02 0.145E+00
RMM: 7 -0.158558839093E+04 0.46446E-01 -0.53401E-03 2485 0.457E-02 0.373E-01
RMM: 8 -0.158559257987E+04 -0.41889E-02 -0.28406E-03 2497 0.317E-02 0.441E-01
RMM: 9 -0.158558919579E+04 0.33841E-02 -0.17872E-03 2517 0.233E-02 0.318E-01
RMM: 10 -0.158558745710E+04 0.17387E-02 -0.12079E-03 2533 0.212E-02 0.218E-01
RMM: 11 -0.158558730539E+04 0.15171E-03 -0.77652E-04 2496 0.181E-02 0.135E-01
RMM: 12 -0.158558718470E+04 0.12070E-03 -0.38279E-04 2461 0.128E-02 0.855E-02
RMM: 13 -0.158558700640E+04 0.17830E-03 -0.13913E-04 2347 0.749E-03 0.524E-02
RMM: 14 -0.158558691034E+04 0.96062E-04 -0.49091E-05 1866 0.440E-03 0.285E-02
RMM: 15 -0.158558689940E+04 0.10940E-04 -0.18863E-05 1446 0.276E-03 0.192E-02
RMM: 16 -0.158558689778E+04 0.16160E-05 -0.85671E-06 1371 0.185E-03
1095 T= 1494. E= -.14731141E+04 F= -.15855869E+04 E0= -.15855597E+04 EK= 0.55437E+02 SP= 0.57E+02 SK= 0.54E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158599635375E+04 -0.40945E+00 -0.13426E+00 2420 0.834E-01 0.609E-01
RMM: 2 -0.158607113023E+04 -0.74776E-01 -0.35747E-01 2901 0.310E-01 0.137E+00
RMM: 3 -0.158621067741E+04 -0.13955E+00 -0.60438E-02 2608 0.138E-01 0.270E+00
RMM: 4 -0.158607253814E+04 0.13814E+00 -0.23421E-02 2537 0.903E-02 0.136E+00
RMM: 5 -0.158610465016E+04 -0.32112E-01 -0.11759E-02 2551 0.602E-02 0.172E+00
RMM: 6 -0.158604067198E+04 0.63978E-01 -0.66244E-03 2490 0.472E-02 0.553E-01
RMM: 7 -0.158603549570E+04 0.51763E-02 -0.32389E-03 2507 0.338E-02 0.367E-01
RMM: 8 -0.158604069762E+04 -0.52019E-02 -0.26400E-03 2578 0.272E-02 0.401E-01
RMM: 9 -0.158603777087E+04 0.29267E-02 -0.19236E-03 2598 0.216E-02 0.337E-01
RMM: 10 -0.158603382033E+04 0.39505E-02 -0.11920E-03 2544 0.210E-02 0.224E-01
RMM: 11 -0.158603338275E+04 0.43758E-03 -0.65973E-04 2472 0.171E-02 0.124E-01
RMM: 12 -0.158603322112E+04 0.16163E-03 -0.26039E-04 2406 0.112E-02 0.705E-02
RMM: 13 -0.158603315557E+04 0.65548E-04 -0.81530E-05 2288 0.617E-03 0.375E-02
RMM: 14 -0.158603314818E+04 0.73835E-05 -0.32246E-05 1661 0.341E-03
1096 T= 1496. E= -.14731281E+04 F= -.15860331E+04 E0= -.15860139E+04 EK= 0.55487E+02 SP= 0.57E+02 SK= 0.53E-01
Information: wavefunction orthogonal band 1206 0.8830
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158657414005E+04 -0.54098E+00 -0.14015E+00 2420 0.853E-01 0.661E-01
RMM: 2 -0.158661322208E+04 -0.39082E-01 -0.36680E-01 2925 0.315E-01 0.506E-01
RMM: 3 -0.158754690506E+04 -0.93368E+00 -0.93487E-02 2581 0.162E-01 0.579E+00
RMM: 4 -0.158668363521E+04 0.86327E+00 -0.49577E-02 2462 0.132E-01 0.147E+00
RMM: 5 -0.158664635120E+04 0.37284E-01 -0.18210E-02 2501 0.845E-02 0.102E+00
RMM: 6 -0.158664341216E+04 0.29390E-02 -0.92027E-03 2599 0.473E-02 0.141E+00
RMM: 7 -0.158662071215E+04 0.22700E-01 -0.70209E-03 2568 0.451E-02 0.499E-01
RMM: 8 -0.158662389893E+04 -0.31868E-02 -0.47923E-03 2603 0.351E-02 0.549E-01
RMM: 9 -0.158661283438E+04 0.11065E-01 -0.25419E-03 2536 0.286E-02 0.246E-01
RMM: 10 -0.158661212082E+04 0.71356E-03 -0.12318E-03 2466 0.229E-02 0.191E-01
RMM: 11 -0.158661206192E+04 0.58906E-04 -0.85849E-04 2512 0.184E-02 0.172E-01
RMM: 12 -0.158661168094E+04 0.38097E-03 -0.37886E-04 2434 0.134E-02 0.949E-02
RMM: 13 -0.158661155741E+04 0.12353E-03 -0.13261E-04 2317 0.773E-03 0.519E-02
RMM: 14 -0.158661154000E+04 0.17413E-04 -0.45566E-05 1844 0.446E-03 0.305E-02
RMM: 15 -0.158661153098E+04 0.90177E-05 -0.17765E-05 1446 0.266E-03
1097 T= 1501. E= -.14731388E+04 F= -.15866115E+04 E0= -.15866025E+04 EK= 0.55675E+02 SP= 0.58E+02 SK= 0.53E-01
Information: wavefunction orthogonal band 1200 0.8934
Information: wavefunction orthogonal band 1210 0.8903
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158717304331E+04 -0.56150E+00 -0.14064E+00 2420 0.850E-01 0.630E-01
RMM: 2 -0.158741449156E+04 -0.24145E+00 -0.38750E-01 2909 0.322E-01 0.260E+00
RMM: 3 -0.158724863795E+04 0.16585E+00 -0.62485E-02 2603 0.142E-01 0.145E+00
RMM: 4 -0.158737622397E+04 -0.12759E+00 -0.44905E-02 2551 0.115E-01 0.279E+00
RMM: 5 -0.158746857768E+04 -0.92354E-01 -0.32089E-02 2552 0.942E-02 0.304E+00
RMM: 6 -0.158721996444E+04 0.24861E+00 -0.15548E-02 2511 0.732E-02 0.560E-01
RMM: 7 -0.158722101117E+04 -0.10467E-02 -0.55581E-03 2507 0.457E-02 0.495E-01
RMM: 8 -0.158722098597E+04 0.25196E-04 -0.47952E-03 2600 0.333E-02 0.542E-01
RMM: 9 -0.158721229085E+04 0.86951E-02 -0.21117E-03 2470 0.286E-02 0.220E-01
RMM: 10 -0.158721225748E+04 0.33361E-04 -0.13081E-03 2490 0.230E-02 0.203E-01
RMM: 11 -0.158721193972E+04 0.31776E-03 -0.67575E-04 2451 0.172E-02 0.141E-01
RMM: 12 -0.158721167016E+04 0.26956E-03 -0.26210E-04 2382 0.110E-02 0.832E-02
RMM: 13 -0.158721158263E+04 0.87528E-04 -0.98095E-05 2341 0.641E-03 0.368E-02
RMM: 14 -0.158721158340E+04 -0.77119E-06 -0.45286E-05 1770 0.367E-03
1098 T= 1507. E= -.14731380E+04 F= -.15872116E+04 E0= -.15872139E+04 EK= 0.55894E+02 SP= 0.58E+02 SK= 0.54E-01
Information: wavefunction orthogonal band 1208 0.8971
Information: wavefunction orthogonal band 1209 0.8697
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158777496303E+04 -0.56338E+00 -0.13213E+00 2420 0.843E-01 0.618E-01
RMM: 2 -0.158792762633E+04 -0.15266E+00 -0.32493E-01 2874 0.312E-01 0.217E+00
RMM: 3 -0.158786934353E+04 0.58283E-01 -0.58585E-02 2601 0.137E-01 0.163E+00
RMM: 4 -0.158800634179E+04 -0.13700E+00 -0.38424E-02 2585 0.103E-01 0.201E+00
RMM: 5 -0.158790601163E+04 0.10033E+00 -0.18900E-02 2504 0.750E-02 0.255E+00
RMM: 6 -0.158781391416E+04 0.92097E-01 -0.13121E-02 2540 0.656E-02 0.498E-01
RMM: 7 -0.158781537907E+04 -0.14649E-02 -0.47739E-03 2473 0.425E-02 0.526E-01
RMM: 8 -0.158781673643E+04 -0.13574E-02 -0.44832E-03 2605 0.343E-02 0.480E-01
RMM: 9 -0.158780900891E+04 0.77275E-02 -0.24328E-03 2536 0.286E-02 0.248E-01
RMM: 10 -0.158780785825E+04 0.11507E-02 -0.11573E-03 2452 0.223E-02 0.181E-01
RMM: 11 -0.158780773680E+04 0.12145E-03 -0.55935E-04 2442 0.158E-02 0.141E-01
RMM: 12 -0.158780747916E+04 0.25764E-03 -0.22296E-04 2373 0.103E-02 0.644E-02
RMM: 13 -0.158780743575E+04 0.43409E-04 -0.84695E-05 2285 0.583E-03 0.457E-02
RMM: 14 -0.158780741599E+04 0.19759E-04 -0.32878E-05 1656 0.356E-03 0.249E-02
RMM: 15 -0.158780740905E+04 0.69388E-05 -0.14389E-05 1378 0.233E-03
1099 T= 1512. E= -.14731310E+04 F= -.15878074E+04 E0= -.15878215E+04 EK= 0.56107E+02 SP= 0.59E+02 SK= 0.56E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158846260630E+04 -0.65519E+00 -0.13620E+00 2420 0.851E-01 0.608E-01
RMM: 2 -0.158854604562E+04 -0.83439E-01 -0.33357E-01 2889 0.313E-01 0.126E+00
RMM: 3 -0.158860926802E+04 -0.63222E-01 -0.57278E-02 2623 0.134E-01 0.216E+00
RMM: 4 -0.158866583046E+04 -0.56562E-01 -0.39210E-02 2500 0.111E-01 0.271E+00
RMM: 5 -0.158867168890E+04 -0.58584E-02 -0.24148E-02 2523 0.869E-02 0.242E+00
RMM: 6 -0.158850213504E+04 0.16955E+00 -0.11277E-02 2483 0.643E-02 0.445E-01
RMM: 7 -0.158850364211E+04 -0.15071E-02 -0.51839E-03 2508 0.437E-02 0.517E-01
RMM: 8 -0.158850072517E+04 0.29169E-02 -0.34551E-03 2541 0.316E-02 0.411E-01
RMM: 9 -0.158849762325E+04 0.31019E-02 -0.19983E-03 2523 0.263E-02 0.270E-01
RMM: 10 -0.158849646005E+04 0.11632E-02 -0.11542E-03 2482 0.216E-02 0.180E-01
RMM: 11 -0.158849626088E+04 0.19916E-03 -0.57728E-04 2438 0.162E-02 0.114E-01
RMM: 12 -0.158849618009E+04 0.80793E-04 -0.24141E-04 2394 0.103E-02 0.744E-02
RMM: 13 -0.158849605647E+04 0.12362E-03 -0.83779E-05 2242 0.583E-03 0.353E-02
RMM: 14 -0.158849604363E+04 0.12837E-04 -0.40100E-05 1715 0.351E-03 0.237E-02
RMM: 15 -0.158849603524E+04 0.83929E-05 -0.13991E-05 1385 0.227E-03
1100 T= 1520. E= -.14731305E+04 F= -.15884960E+04 E0= -.15885213E+04 EK= 0.56394E+02 SP= 0.59E+02 SK= 0.60E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158927208663E+04 -0.77604E+00 -0.13152E+00 2421 0.820E-01 0.570E-01
RMM: 2 -0.158941552778E+04 -0.14344E+00 -0.35787E-01 2928 0.309E-01 0.195E+00
RMM: 3 -0.158935928606E+04 0.56242E-01 -0.54491E-02 2589 0.133E-01 0.171E+00
RMM: 4 -0.158953957949E+04 -0.18029E+00 -0.44799E-02 2654 0.104E-01 0.258E+00
RMM: 5 -0.158943218522E+04 0.10739E+00 -0.25047E-02 2502 0.851E-02 0.202E+00
RMM: 6 -0.158931589327E+04 0.11629E+00 -0.12780E-02 2504 0.671E-02 0.537E-01
RMM: 7 -0.158931263936E+04 0.32539E-02 -0.62043E-03 2611 0.409E-02 0.275E-01
RMM: 8 -0.158932123011E+04 -0.85907E-02 -0.42248E-03 2592 0.305E-02 0.553E-01
RMM: 9 -0.158930909662E+04 0.12133E-01 -0.17832E-03 2478 0.258E-02 0.210E-01
RMM: 10 -0.158930891404E+04 0.18258E-03 -0.97852E-04 2475 0.203E-02 0.173E-01
RMM: 11 -0.158930870398E+04 0.21005E-03 -0.59201E-04 2486 0.155E-02 0.106E-01
RMM: 12 -0.158930857741E+04 0.12658E-03 -0.23003E-04 2380 0.101E-02 0.735E-02
RMM: 13 -0.158930849701E+04 0.80393E-04 -0.84240E-05 2234 0.577E-03 0.357E-02
RMM: 14 -0.158930848531E+04 0.11701E-04 -0.29633E-05 1632 0.323E-03 0.217E-02
RMM: 15 -0.158930847840E+04 0.69130E-05 -0.11360E-05 1371 0.208E-03
1101 T= 1530. E= -.14731610E+04 F= -.15893085E+04 E0= -.15893438E+04 EK= 0.56752E+02 SP= 0.59E+02 SK= 0.67E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158988108197E+04 -0.57260E+00 -0.13344E+00 2422 0.814E-01 0.569E-01
RMM: 2 -0.158994595082E+04 -0.64869E-01 -0.37458E-01 2921 0.312E-01 0.109E+00
RMM: 3 -0.159008438837E+04 -0.13844E+00 -0.61107E-02 2612 0.138E-01 0.253E+00
RMM: 4 -0.159009756258E+04 -0.13174E-01 -0.31082E-02 2532 0.976E-02 0.207E+00
RMM: 5 -0.158995062167E+04 0.14694E+00 -0.12240E-02 2477 0.660E-02 0.144E+00
RMM: 6 -0.158992634925E+04 0.24272E-01 -0.85795E-03 2539 0.528E-02 0.388E-01
RMM: 7 -0.158992415598E+04 0.21933E-02 -0.31694E-03 2507 0.337E-02 0.389E-01
RMM: 8 -0.158992649382E+04 -0.23378E-02 -0.24838E-03 2551 0.264E-02 0.435E-01
RMM: 9 -0.158992149144E+04 0.50024E-02 -0.14740E-03 2521 0.222E-02 0.219E-01
RMM: 10 -0.158992127384E+04 0.21760E-03 -0.95373E-04 2493 0.200E-02 0.172E-01
RMM: 11 -0.158992117026E+04 0.10358E-03 -0.51308E-04 2460 0.151E-02 0.144E-01
RMM: 12 -0.158992082855E+04 0.34170E-03 -0.19176E-04 2324 0.939E-03 0.598E-02
RMM: 13 -0.158992077362E+04 0.54933E-04 -0.66219E-05 2100 0.509E-03 0.281E-02
RMM: 14 -0.158992077481E+04 -0.11920E-05 -0.24395E-05 1582 0.282E-03
1102 T= 1533. E= -.14731901E+04 F= -.15899208E+04 E0= -.15899632E+04 EK= 0.56882E+02 SP= 0.60E+02 SK= 0.77E-01
Information: wavefunction orthogonal band 1210 0.8721
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158993077523E+04 -0.10002E-01 -0.13994E+00 2420 0.833E-01 0.634E-01
RMM: 2 -0.159003058242E+04 -0.99807E-01 -0.37915E-01 2896 0.322E-01 0.155E+00
RMM: 3 -0.159009993189E+04 -0.69349E-01 -0.65214E-02 2594 0.143E-01 0.233E+00
RMM: 4 -0.159029443998E+04 -0.19451E+00 -0.45277E-02 2499 0.117E-01 0.417E+00
RMM: 5 -0.159001021142E+04 0.28423E+00 -0.23095E-02 2495 0.910E-02 0.898E-01
RMM: 6 -0.158997796370E+04 0.32248E-01 -0.84025E-03 2524 0.571E-02 0.459E-01
RMM: 7 -0.158997556599E+04 0.23977E-02 -0.53833E-03 2581 0.381E-02 0.394E-01
RMM: 8 -0.158998213125E+04 -0.65653E-02 -0.42290E-03 2602 0.323E-02 0.516E-01
RMM: 9 -0.158997145938E+04 0.10672E-01 -0.20492E-03 2513 0.252E-02 0.254E-01
RMM: 10 -0.158997082404E+04 0.63534E-03 -0.13361E-03 2535 0.221E-02 0.169E-01
RMM: 11 -0.158997084035E+04 -0.16312E-04 -0.75702E-04 2494 0.172E-02 0.145E-01
RMM: 12 -0.158997029891E+04 0.54145E-03 -0.27256E-04 2414 0.111E-02 0.645E-02
RMM: 13 -0.158997021837E+04 0.80532E-04 -0.80129E-05 2248 0.588E-03 0.397E-02
RMM: 14 -0.158997020438E+04 0.13995E-04 -0.32948E-05 1660 0.342E-03 0.244E-02
RMM: 15 -0.158997020026E+04 0.41224E-05 -0.13457E-05 1380 0.231E-03
1103 T= 1522. E= -.14731836E+04 F= -.15899702E+04 E0= -.15900168E+04 EK= 0.56455E+02 SP= 0.60E+02 SK= 0.85E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158948499743E+04 0.48521E+00 -0.15117E+00 2420 0.849E-01 0.613E-01
RMM: 2 -0.158958989576E+04 -0.10490E+00 -0.41315E-01 2909 0.334E-01 0.129E+00
RMM: 3 -0.158965561108E+04 -0.65715E-01 -0.66420E-02 2651 0.142E-01 0.240E+00
RMM: 4 -0.158973512009E+04 -0.79509E-01 -0.45246E-02 2511 0.117E-01 0.308E+00
RMM: 5 -0.158969585298E+04 0.39267E-01 -0.30596E-02 2527 0.956E-02 0.222E+00
RMM: 6 -0.158953695860E+04 0.15889E+00 -0.14211E-02 2488 0.714E-02 0.644E-01
RMM: 7 -0.158952909728E+04 0.78613E-02 -0.52719E-03 2499 0.456E-02 0.311E-01
RMM: 8 -0.158953684311E+04 -0.77458E-02 -0.37993E-03 2561 0.319E-02 0.507E-01
RMM: 9 -0.158953010579E+04 0.67373E-02 -0.26854E-03 2554 0.282E-02 0.297E-01
RMM: 10 -0.158952900909E+04 0.10967E-02 -0.17546E-03 2560 0.236E-02 0.227E-01
RMM: 11 -0.158952797336E+04 0.10357E-02 -0.94056E-04 2505 0.183E-02 0.148E-01
RMM: 12 -0.158952738912E+04 0.58424E-03 -0.31351E-04 2435 0.117E-02 0.725E-02
RMM: 13 -0.158952725823E+04 0.13089E-03 -0.10892E-04 2320 0.688E-03 0.382E-02
RMM: 14 -0.158952725423E+04 0.40068E-05 -0.44155E-05 1782 0.391E-03
1104 T= 1497. E= -.14731494E+04 F= -.15895273E+04 E0= -.15895766E+04 EK= 0.55549E+02 SP= 0.61E+02 SK= 0.89E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158902626115E+04 0.50100E+00 -0.14616E+00 2420 0.841E-01 0.606E-01
RMM: 2 -0.158914425524E+04 -0.11799E+00 -0.40831E-01 2931 0.326E-01 0.163E+00
RMM: 3 -0.158914205012E+04 0.22051E-02 -0.60965E-02 2608 0.139E-01 0.194E+00
RMM: 4 -0.158933738998E+04 -0.19534E+00 -0.42616E-02 2562 0.110E-01 0.294E+00
RMM: 5 -0.158917833295E+04 0.15906E+00 -0.24919E-02 2501 0.870E-02 0.187E+00
RMM: 6 -0.158907343753E+04 0.10490E+00 -0.12146E-02 2493 0.665E-02 0.478E-01
RMM: 7 -0.158907378765E+04 -0.35012E-03 -0.60187E-03 2622 0.399E-02 0.374E-01
RMM: 8 -0.158908358853E+04 -0.98009E-02 -0.49817E-03 2615 0.337E-02 0.608E-01
RMM: 9 -0.158906858966E+04 0.14999E-01 -0.25577E-03 2509 0.301E-02 0.251E-01
RMM: 10 -0.158906810429E+04 0.48537E-03 -0.14500E-03 2501 0.239E-02 0.163E-01
RMM: 11 -0.158906813255E+04 -0.28261E-04 -0.73291E-04 2478 0.173E-02 0.165E-01
RMM: 12 -0.158906770212E+04 0.43042E-03 -0.27618E-04 2389 0.114E-02 0.619E-02
RMM: 13 -0.158906765787E+04 0.44255E-04 -0.93362E-05 2331 0.611E-03 0.438E-02
RMM: 14 -0.158906763201E+04 0.25863E-04 -0.33992E-05 1671 0.358E-03 0.248E-02
RMM: 15 -0.158906762606E+04 0.59467E-05 -0.13140E-05 1386 0.231E-03
1105 T= 1473. E= -.14731155E+04 F= -.15890676E+04 E0= -.15891180E+04 EK= 0.54636E+02 SP= 0.61E+02 SK= 0.84E-01
Information: wavefunction orthogonal band 1206 0.8947
Information: wavefunction orthogonal band 1208 0.8825
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158900507521E+04 0.62557E-01 -0.13110E+00 2421 0.803E-01 0.551E-01
RMM: 2 -0.158913047536E+04 -0.12540E+00 -0.37602E-01 2942 0.308E-01 0.184E+00
RMM: 3 -0.158909312124E+04 0.37354E-01 -0.55386E-02 2589 0.134E-01 0.145E+00
RMM: 4 -0.158913761373E+04 -0.44492E-01 -0.25634E-02 2610 0.887E-02 0.154E+00
RMM: 5 -0.158908305959E+04 0.54554E-01 -0.10598E-02 2496 0.574E-02 0.159E+00
RMM: 6 -0.158904837771E+04 0.34682E-01 -0.73413E-03 2518 0.494E-02 0.437E-01
RMM: 7 -0.158904787588E+04 0.50183E-03 -0.29841E-03 2480 0.332E-02 0.383E-01
RMM: 8 -0.158905257943E+04 -0.47035E-02 -0.35242E-03 2660 0.289E-02 0.456E-01
RMM: 9 -0.158904614227E+04 0.64372E-02 -0.27808E-03 2668 0.268E-02 0.266E-01
RMM: 10 -0.158904372943E+04 0.24128E-02 -0.12600E-03 2511 0.217E-02 0.181E-01
RMM: 11 -0.158904333794E+04 0.39149E-03 -0.53404E-04 2442 0.156E-02 0.974E-02
RMM: 12 -0.158904323133E+04 0.10661E-03 -0.19832E-04 2333 0.945E-03 0.632E-02
RMM: 13 -0.158904314181E+04 0.89526E-04 -0.57086E-05 2067 0.507E-03 0.317E-02
RMM: 14 -0.158904312798E+04 0.13821E-04 -0.19393E-05 1459 0.273E-03 0.209E-02
RMM: 15 -0.158904312508E+04 0.29037E-05 -0.87626E-06 1370 0.184E-03
1106 T= 1460. E= -.14731223E+04 F= -.15890431E+04 E0= -.15890913E+04 EK= 0.54148E+02 SP= 0.62E+02 SK= 0.73E-01
Information: wavefunction orthogonal band 1210 0.8677
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158938233055E+04 -0.33920E+00 -0.11942E+00 2420 0.761E-01 0.552E-01
RMM: 2 -0.158947370658E+04 -0.91376E-01 -0.35756E-01 2954 0.293E-01 0.140E+00
RMM: 3 -0.158949361303E+04 -0.19906E-01 -0.49666E-02 2606 0.126E-01 0.174E+00
RMM: 4 -0.158960190293E+04 -0.10829E+00 -0.31311E-02 2555 0.944E-02 0.217E+00
RMM: 5 -0.158947484691E+04 0.12706E+00 -0.14351E-02 2489 0.678E-02 0.174E+00
RMM: 6 -0.158942145239E+04 0.53395E-01 -0.84946E-03 2506 0.556E-02 0.431E-01
RMM: 7 -0.158942232476E+04 -0.87238E-03 -0.39008E-03 2516 0.363E-02 0.376E-01
RMM: 8 -0.158943079311E+04 -0.84683E-02 -0.42150E-03 2668 0.294E-02 0.464E-01
RMM: 9 -0.158941928747E+04 0.11506E-01 -0.21728E-03 2577 0.246E-02 0.187E-01
RMM: 10 -0.158941887346E+04 0.41401E-03 -0.10236E-03 2483 0.205E-02 0.157E-01
RMM: 11 -0.158941873304E+04 0.14042E-03 -0.47876E-04 2448 0.147E-02 0.118E-01
RMM: 12 -0.158941856990E+04 0.16315E-03 -0.18128E-04 2324 0.920E-03 0.684E-02
RMM: 13 -0.158941852386E+04 0.46037E-04 -0.80057E-05 2265 0.541E-03 0.376E-02
RMM: 14 -0.158941850107E+04 0.22786E-04 -0.24668E-05 1580 0.312E-03 0.202E-02
RMM: 15 -0.158941849792E+04 0.31529E-05 -0.98080E-06 1371 0.200E-03
1107 T= 1458. E= -.14731543E+04 F= -.15894185E+04 E0= -.15894618E+04 EK= 0.54073E+02 SP= 0.62E+02 SK= 0.61E-01
Information: wavefunction orthogonal band 1204 0.8992
Information: wavefunction orthogonal band 1208 0.8958
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158971592747E+04 -0.29743E+00 -0.11300E+00 2420 0.743E-01 0.582E-01
RMM: 2 -0.158983499392E+04 -0.11907E+00 -0.32364E-01 2934 0.287E-01 0.170E+00
RMM: 3 -0.158981845237E+04 0.16542E-01 -0.48931E-02 2594 0.125E-01 0.197E+00
RMM: 4 -0.158988775350E+04 -0.69301E-01 -0.41364E-02 2610 0.104E-01 0.155E+00
RMM: 5 -0.158978293293E+04 0.10482E+00 -0.16225E-02 2458 0.744E-02 0.119E+00
RMM: 6 -0.158976514374E+04 0.17789E-01 -0.73214E-03 2596 0.437E-02 0.805E-01
RMM: 7 -0.158974916742E+04 0.15976E-01 -0.32912E-03 2479 0.349E-02 0.298E-01
RMM: 8 -0.158975007570E+04 -0.90828E-03 -0.21149E-03 2537 0.268E-02 0.319E-01
RMM: 9 -0.158975410850E+04 -0.40328E-02 -0.23121E-03 2660 0.250E-02 0.374E-01
RMM: 10 -0.158974895132E+04 0.51572E-02 -0.13430E-03 2583 0.199E-02 0.163E-01
RMM: 11 -0.158974847570E+04 0.47562E-03 -0.60584E-04 2469 0.155E-02 0.132E-01
RMM: 12 -0.158974818573E+04 0.28997E-03 -0.22659E-04 2393 0.102E-02 0.632E-02
RMM: 13 -0.158974811351E+04 0.72223E-04 -0.69968E-05 2174 0.554E-03 0.384E-02
RMM: 14 -0.158974809475E+04 0.18764E-04 -0.23728E-05 1583 0.313E-03 0.192E-02
RMM: 15 -0.158974809083E+04 0.39194E-05 -0.10007E-05 1371 0.199E-03
1108 T= 1456. E= -.14731788E+04 F= -.15897481E+04 E0= -.15897858E+04 EK= 0.53998E+02 SP= 0.63E+02 SK= 0.50E-01
Information: wavefunction orthogonal band 1210 0.8851
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158962213205E+04 0.12596E+00 -0.11738E+00 2420 0.770E-01 0.612E-01
RMM: 2 -0.158972158063E+04 -0.99449E-01 -0.30537E-01 2911 0.293E-01 0.157E+00
RMM: 3 -0.158975525985E+04 -0.33679E-01 -0.51687E-02 2604 0.128E-01 0.222E+00
RMM: 4 -0.158985126563E+04 -0.96006E-01 -0.39214E-02 2516 0.110E-01 0.281E+00
RMM: 5 -0.158979779393E+04 0.53472E-01 -0.23126E-02 2510 0.850E-02 0.210E+00
RMM: 6 -0.158966519602E+04 0.13260E+00 -0.11859E-02 2490 0.645E-02 0.546E-01
RMM: 7 -0.158965487860E+04 0.10317E-01 -0.41545E-03 2510 0.396E-02 0.334E-01
RMM: 8 -0.158965447585E+04 0.40274E-03 -0.21728E-03 2513 0.271E-02 0.308E-01
RMM: 9 -0.158965708679E+04 -0.26109E-02 -0.20577E-03 2599 0.238E-02 0.352E-01
RMM: 10 -0.158965341221E+04 0.36746E-02 -0.14136E-03 2583 0.207E-02 0.175E-01
RMM: 11 -0.158965291811E+04 0.49410E-03 -0.63167E-04 2475 0.159E-02 0.157E-01
RMM: 12 -0.158965251334E+04 0.40477E-03 -0.25018E-04 2414 0.109E-02 0.697E-02
RMM: 13 -0.158965246695E+04 0.46397E-04 -0.85620E-05 2271 0.614E-03 0.434E-02
RMM: 14 -0.158965245456E+04 0.12391E-04 -0.32143E-05 1671 0.363E-03 0.244E-02
RMM: 15 -0.158965244551E+04 0.90468E-05 -0.14655E-05 1396 0.239E-03
1109 T= 1444. E= -.14731761E+04 F= -.15896524E+04 E0= -.15896845E+04 EK= 0.53567E+02 SP= 0.63E+02 SK= 0.38E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158909878775E+04 0.55367E+00 -0.13028E+00 2420 0.813E-01 0.617E-01
RMM: 2 -0.158920834058E+04 -0.10955E+00 -0.33204E-01 2902 0.308E-01 0.165E+00
RMM: 3 -0.158924640929E+04 -0.38069E-01 -0.56847E-02 2602 0.134E-01 0.219E+00
RMM: 4 -0.158928066098E+04 -0.34252E-01 -0.39439E-02 2514 0.111E-01 0.296E+00
RMM: 5 -0.158931223012E+04 -0.31569E-01 -0.24330E-02 2520 0.879E-02 0.219E+00
RMM: 6 -0.158913981252E+04 0.17242E+00 -0.93658E-03 2466 0.601E-02 0.541E-01
RMM: 7 -0.158913443179E+04 0.53807E-02 -0.45546E-03 2522 0.409E-02 0.372E-01
RMM: 8 -0.158913304958E+04 0.13822E-02 -0.20666E-03 2508 0.268E-02 0.244E-01
RMM: 9 -0.158913372432E+04 -0.67473E-03 -0.13648E-03 2499 0.229E-02 0.231E-01
RMM: 10 -0.158913770065E+04 -0.39763E-02 -0.18884E-03 2703 0.211E-02 0.378E-01
RMM: 11 -0.158913293337E+04 0.47673E-02 -0.11838E-03 2616 0.185E-02 0.155E-01
RMM: 12 -0.158913250136E+04 0.43200E-03 -0.38085E-04 2456 0.122E-02 0.800E-02
RMM: 13 -0.158913234631E+04 0.15505E-03 -0.12590E-04 2318 0.716E-03 0.479E-02
RMM: 14 -0.158913232169E+04 0.24622E-04 -0.46424E-05 1830 0.422E-03 0.324E-02
RMM: 15 -0.158913231037E+04 0.11322E-04 -0.25063E-05 1573 0.289E-03 0.182E-02
RMM: 16 -0.158913230937E+04 0.99590E-06 -0.86451E-06 1373 0.186E-03
1110 T= 1423. E= -.14731454E+04 F= -.15891323E+04 E0= -.15891583E+04 EK= 0.52791E+02 SP= 0.63E+02 SK= 0.25E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158852119271E+04 0.61112E+00 -0.13826E+00 2421 0.824E-01 0.628E-01
RMM: 2 -0.158860230216E+04 -0.81109E-01 -0.37327E-01 2925 0.314E-01 0.129E+00
RMM: 3 -0.158872598472E+04 -0.12368E+00 -0.59297E-02 2613 0.136E-01 0.255E+00
RMM: 4 -0.158866901568E+04 0.56969E-01 -0.33756E-02 2488 0.104E-01 0.231E+00
RMM: 5 -0.158865684009E+04 0.12176E-01 -0.15941E-02 2496 0.754E-02 0.173E+00
RMM: 6 -0.158857511870E+04 0.81721E-01 -0.83386E-03 2510 0.523E-02 0.661E-01
RMM: 7 -0.158856241449E+04 0.12704E-01 -0.43930E-03 2509 0.391E-02 0.390E-01
RMM: 8 -0.158857109894E+04 -0.86844E-02 -0.42124E-03 2616 0.323E-02 0.572E-01
RMM: 9 -0.158856106249E+04 0.10036E-01 -0.24042E-03 2557 0.268E-02 0.241E-01
RMM: 10 -0.158856074282E+04 0.31968E-03 -0.14683E-03 2531 0.233E-02 0.222E-01
RMM: 11 -0.158856041903E+04 0.32379E-03 -0.93236E-04 2510 0.189E-02 0.176E-01
RMM: 12 -0.158855977512E+04 0.64391E-03 -0.35565E-04 2426 0.130E-02 0.810E-02
RMM: 13 -0.158855969091E+04 0.84207E-04 -0.11552E-04 2315 0.722E-03 0.429E-02
RMM: 14 -0.158855968163E+04 0.92811E-05 -0.42412E-05 1785 0.405E-03
1111 T= 1402. E= -.14731208E+04 F= -.15885597E+04 E0= -.15885806E+04 EK= 0.52027E+02 SP= 0.63E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 1208 0.8650
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158825312477E+04 0.30657E+00 -0.12820E+00 2420 0.803E-01 0.619E-01
RMM: 2 -0.158834261411E+04 -0.89489E-01 -0.34715E-01 2924 0.303E-01 0.156E+00
RMM: 3 -0.158843325119E+04 -0.90637E-01 -0.56368E-02 2585 0.134E-01 0.251E+00
RMM: 4 -0.158830693220E+04 0.12632E+00 -0.20642E-02 2491 0.897E-02 0.774E-01
RMM: 5 -0.158835379526E+04 -0.46863E-01 -0.11751E-02 2615 0.575E-02 0.154E+00
RMM: 6 -0.158830383560E+04 0.49960E-01 -0.55580E-03 2481 0.412E-02 0.712E-01
RMM: 7 -0.158829072822E+04 0.13107E-01 -0.29859E-03 2496 0.323E-02 0.335E-01
RMM: 8 -0.158829282013E+04 -0.20919E-02 -0.22937E-03 2539 0.273E-02 0.376E-01
RMM: 9 -0.158829324537E+04 -0.42524E-03 -0.22020E-03 2622 0.245E-02 0.368E-01
RMM: 10 -0.158828924390E+04 0.40015E-02 -0.11375E-03 2523 0.203E-02 0.165E-01
RMM: 11 -0.158828964430E+04 -0.40039E-03 -0.68116E-04 2491 0.163E-02 0.172E-01
RMM: 12 -0.158828886697E+04 0.77732E-03 -0.29252E-04 2443 0.116E-02 0.747E-02
RMM: 13 -0.158828880972E+04 0.57254E-04 -0.84228E-05 2260 0.613E-03 0.392E-02
RMM: 14 -0.158828880427E+04 0.54495E-05 -0.31903E-05 1648 0.332E-03
1112 T= 1392. E= -.14731175E+04 F= -.15882888E+04 E0= -.15883095E+04 EK= 0.51630E+02 SP= 0.64E+02 SK= 0.29E-02
Information: wavefunction orthogonal band 1208 0.8865
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158830889683E+04 -0.20087E-01 -0.12507E+00 2422 0.799E-01 0.623E-01
RMM: 2 -0.158837855421E+04 -0.69657E-01 -0.33784E-01 2919 0.298E-01 0.981E-01
RMM: 3 -0.158861301458E+04 -0.23446E+00 -0.59252E-02 2592 0.135E-01 0.329E+00
RMM: 4 -0.158850805264E+04 0.10496E+00 -0.48355E-02 2512 0.120E-01 0.225E+00
RMM: 5 -0.158847569165E+04 0.32361E-01 -0.23988E-02 2482 0.926E-02 0.220E+00
RMM: 6 -0.158835945223E+04 0.11624E+00 -0.96944E-03 2510 0.561E-02 0.805E-01
RMM: 7 -0.158834503770E+04 0.14415E-01 -0.49408E-03 2488 0.429E-02 0.313E-01
RMM: 8 -0.158835582645E+04 -0.10789E-01 -0.41965E-03 2593 0.317E-02 0.550E-01
RMM: 9 -0.158834452489E+04 0.11302E-01 -0.21272E-03 2516 0.258E-02 0.271E-01
RMM: 10 -0.158834412581E+04 0.39908E-03 -0.12941E-03 2542 0.218E-02 0.194E-01
RMM: 11 -0.158834451267E+04 -0.38686E-03 -0.76388E-04 2498 0.173E-02 0.178E-01
RMM: 12 -0.158834368294E+04 0.82973E-03 -0.36163E-04 2455 0.128E-02 0.821E-02
RMM: 13 -0.158834361047E+04 0.72476E-04 -0.12414E-04 2322 0.740E-03 0.488E-02
RMM: 14 -0.158834359829E+04 0.12176E-04 -0.42052E-05 1749 0.406E-03 0.307E-02
RMM: 15 -0.158834358137E+04 0.16925E-04 -0.20351E-05 1498 0.266E-03 0.168E-02
RMM: 16 -0.158834357977E+04 0.15984E-05 -0.82770E-06 1372 0.176E-03
1113 T= 1392. E= -.14731340E+04 F= -.15883436E+04 E0= -.15883692E+04 EK= 0.51631E+02 SP= 0.64E+02 SK= 0.32E-04
Information: wavefunction orthogonal band 1207 0.8802
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158845876017E+04 -0.11518E+00 -0.13440E+00 2420 0.828E-01 0.610E-01
RMM: 2 -0.158849828511E+04 -0.39525E-01 -0.35085E-01 2919 0.306E-01 0.665E-01
RMM: 3 -0.158908597353E+04 -0.58769E+00 -0.75276E-02 2536 0.154E-01 0.519E+00
RMM: 4 -0.158855273164E+04 0.53324E+00 -0.34727E-02 2446 0.113E-01 0.102E+00
RMM: 5 -0.158857298430E+04 -0.20253E-01 -0.15619E-02 2573 0.728E-02 0.169E+00
RMM: 6 -0.158851012603E+04 0.62858E-01 -0.77653E-03 2493 0.493E-02 0.817E-01
RMM: 7 -0.158849710246E+04 0.13024E-01 -0.44334E-03 2508 0.405E-02 0.366E-01
RMM: 8 -0.158849658539E+04 0.51708E-03 -0.17143E-03 2435 0.262E-02 0.272E-01
RMM: 9 -0.158850038938E+04 -0.38040E-02 -0.16792E-03 2578 0.220E-02 0.349E-01
RMM: 10 -0.158849625034E+04 0.41390E-02 -0.12065E-03 2575 0.189E-02 0.262E-01
RMM: 11 -0.158849577104E+04 0.47930E-03 -0.81850E-04 2532 0.181E-02 0.162E-01
RMM: 12 -0.158849559613E+04 0.17491E-03 -0.35731E-04 2448 0.127E-02 0.942E-02
RMM: 13 -0.158849539127E+04 0.20486E-03 -0.11092E-04 2317 0.708E-03 0.498E-02
RMM: 14 -0.158849536660E+04 0.24671E-04 -0.39031E-05 1714 0.386E-03 0.291E-02
RMM: 15 -0.158849536070E+04 0.59068E-05 -0.17198E-05 1422 0.256E-03
1114 T= 1397. E= -.14731496E+04 F= -.15884954E+04 E0= -.15885268E+04 EK= 0.51822E+02 SP= 0.64E+02 SK= 0.41E-02
Information: wavefunction orthogonal band 1210 0.8860
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158855237556E+04 -0.57009E-01 -0.13482E+00 2420 0.835E-01 0.614E-01
RMM: 2 -0.158861248809E+04 -0.60113E-01 -0.33242E-01 2902 0.308E-01 0.112E+00
RMM: 3 -0.158879039098E+04 -0.17790E+00 -0.58526E-02 2609 0.136E-01 0.289E+00
RMM: 4 -0.158872946883E+04 0.60922E-01 -0.31314E-02 2501 0.101E-01 0.173E+00
RMM: 5 -0.158864369910E+04 0.85770E-01 -0.14700E-02 2528 0.692E-02 0.182E+00
RMM: 6 -0.158859064084E+04 0.53058E-01 -0.86403E-03 2497 0.551E-02 0.460E-01
RMM: 7 -0.158858962745E+04 0.10134E-02 -0.38612E-03 2535 0.366E-02 0.366E-01
RMM: 8 -0.158860416982E+04 -0.14542E-01 -0.43964E-03 2658 0.313E-02 0.587E-01
RMM: 9 -0.158858801388E+04 0.16156E-01 -0.27048E-03 2608 0.277E-02 0.232E-01
RMM: 10 -0.158858823064E+04 -0.21676E-03 -0.12795E-03 2501 0.220E-02 0.226E-01
RMM: 11 -0.158858731490E+04 0.91574E-03 -0.67408E-04 2466 0.173E-02 0.144E-01
RMM: 12 -0.158858708313E+04 0.23177E-03 -0.27924E-04 2399 0.115E-02 0.740E-02
RMM: 13 -0.158858700430E+04 0.78830E-04 -0.77645E-05 2266 0.586E-03 0.376E-02
RMM: 14 -0.158858698690E+04 0.17396E-04 -0.28814E-05 1607 0.319E-03 0.271E-02
RMM: 15 -0.158858698075E+04 0.61568E-05 -0.10705E-05 1372 0.209E-03
1115 T= 1403. E= -.14731479E+04 F= -.15885870E+04 E0= -.15886210E+04 EK= 0.52058E+02 SP= 0.63E+02 SK= 0.14E-01
Information: wavefunction orthogonal band 1205 0.8964
Information: wavefunction orthogonal band 1209 0.8938
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158866245299E+04 -0.75466E-01 -0.13033E+00 2420 0.817E-01 0.594E-01
RMM: 2 -0.158878788450E+04 -0.12543E+00 -0.32458E-01 2894 0.306E-01 0.162E+00
RMM: 3 -0.158880349968E+04 -0.15615E-01 -0.59063E-02 2617 0.135E-01 0.221E+00
RMM: 4 -0.158880394442E+04 -0.44474E-03 -0.44495E-02 2554 0.112E-01 0.239E+00
RMM: 5 -0.158889592904E+04 -0.91985E-01 -0.26672E-02 2523 0.927E-02 0.249E+00
RMM: 6 -0.158871031738E+04 0.18561E+00 -0.10205E-02 2461 0.612E-02 0.749E-01
RMM: 7 -0.158869768365E+04 0.12634E-01 -0.54580E-03 2511 0.458E-02 0.320E-01
RMM: 8 -0.158870418678E+04 -0.65031E-02 -0.36852E-03 2577 0.318E-02 0.540E-01
RMM: 9 -0.158869736945E+04 0.68173E-02 -0.23589E-03 2543 0.270E-02 0.270E-01
RMM: 10 -0.158869712063E+04 0.24882E-03 -0.12432E-03 2500 0.216E-02 0.218E-01
RMM: 11 -0.158869613362E+04 0.98701E-03 -0.71685E-04 2492 0.167E-02 0.175E-01
RMM: 12 -0.158869568518E+04 0.44844E-03 -0.28178E-04 2416 0.116E-02 0.633E-02
RMM: 13 -0.158869565080E+04 0.34385E-04 -0.95292E-05 2319 0.646E-03 0.404E-02
RMM: 14 -0.158869563105E+04 0.19746E-04 -0.38168E-05 1700 0.376E-03 0.278E-02
RMM: 15 -0.158869562573E+04 0.53152E-05 -0.15734E-05 1403 0.250E-03
1116 T= 1413. E= -.14731301E+04 F= -.15886956E+04 E0= -.15887291E+04 EK= 0.52412E+02 SP= 0.63E+02 SK= 0.29E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158898332241E+04 -0.28769E+00 -0.13055E+00 2421 0.809E-01 0.590E-01
RMM: 2 -0.158905175209E+04 -0.68430E-01 -0.35158E-01 2932 0.304E-01 0.101E+00
RMM: 3 -0.158921380105E+04 -0.16205E+00 -0.57094E-02 2652 0.132E-01 0.275E+00
RMM: 4 -0.158916757638E+04 0.46225E-01 -0.37817E-02 2502 0.107E-01 0.212E+00
RMM: 5 -0.158917245969E+04 -0.48833E-02 -0.20962E-02 2506 0.829E-02 0.238E+00
RMM: 6 -0.158903175170E+04 0.14071E+00 -0.10720E-02 2489 0.611E-02 0.624E-01
RMM: 7 -0.158902438321E+04 0.73685E-02 -0.54087E-03 2567 0.420E-02 0.372E-01
RMM: 8 -0.158902720056E+04 -0.28173E-02 -0.33298E-03 2532 0.300E-02 0.495E-01
RMM: 9 -0.158902042401E+04 0.67766E-02 -0.17576E-03 2485 0.258E-02 0.241E-01
RMM: 10 -0.158902010274E+04 0.32126E-03 -0.10336E-03 2486 0.205E-02 0.186E-01
RMM: 11 -0.158902006085E+04 0.41890E-04 -0.71986E-04 2512 0.170E-02 0.157E-01
RMM: 12 -0.158901970273E+04 0.35813E-03 -0.31539E-04 2430 0.120E-02 0.848E-02
RMM: 13 -0.158901963350E+04 0.69231E-04 -0.12015E-04 2325 0.710E-03 0.534E-02
RMM: 14 -0.158901959086E+04 0.42634E-04 -0.43454E-05 1814 0.426E-03 0.256E-02
RMM: 15 -0.158901958521E+04 0.56546E-05 -0.18570E-05 1445 0.269E-03
1117 T= 1430. E= -.14731264E+04 F= -.15890196E+04 E0= -.15890527E+04 EK= 0.53045E+02 SP= 0.63E+02 SK= 0.46E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158955773866E+04 -0.53815E+00 -0.12699E+00 2421 0.789E-01 0.588E-01
RMM: 2 -0.158959376703E+04 -0.36028E-01 -0.36470E-01 2959 0.299E-01 0.424E-01
RMM: 3 -0.159013199539E+04 -0.53823E+00 -0.74729E-02 2561 0.153E-01 0.449E+00
RMM: 4 -0.158960979423E+04 0.52220E+00 -0.30333E-02 2463 0.106E-01 0.103E+00
RMM: 5 -0.158963627992E+04 -0.26486E-01 -0.13463E-02 2544 0.714E-02 0.148E+00
RMM: 6 -0.158960499554E+04 0.31284E-01 -0.55879E-03 2583 0.397E-02 0.516E-01
RMM: 7 -0.158961207391E+04 -0.70784E-02 -0.47396E-03 2612 0.337E-02 0.527E-01
RMM: 8 -0.158959610952E+04 0.15964E-01 -0.20368E-03 2475 0.267E-02 0.228E-01
RMM: 9 -0.158959697830E+04 -0.86878E-03 -0.13248E-03 2529 0.217E-02 0.265E-01
RMM: 10 -0.158959910118E+04 -0.21229E-02 -0.14382E-03 2654 0.198E-02 0.295E-01
RMM: 11 -0.158959700490E+04 0.20963E-02 -0.11022E-03 2647 0.173E-02 0.185E-01
RMM: 12 -0.158959570333E+04 0.13016E-02 -0.37872E-04 2438 0.125E-02 0.779E-02
RMM: 13 -0.158959562341E+04 0.79921E-04 -0.10602E-04 2298 0.697E-03 0.462E-02
RMM: 14 -0.158959560460E+04 0.18816E-04 -0.34924E-05 1681 0.361E-03 0.298E-02
RMM: 15 -0.158959559666E+04 0.79356E-05 -0.13270E-05 1401 0.225E-03
1118 T= 1455. E= -.14731479E+04 F= -.15895956E+04 E0= -.15896296E+04 EK= 0.53970E+02 SP= 0.62E+02 SK= 0.60E-01
Information: wavefunction orthogonal band 1205 0.8858
Information: wavefunction orthogonal band 1208 0.8800
Information: wavefunction orthogonal band 1210 0.8571
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159009302666E+04 -0.49742E+00 -0.11869E+00 2421 0.770E-01 0.595E-01
RMM: 2 -0.159019871047E+04 -0.10568E+00 -0.34825E-01 2956 0.291E-01 0.149E+00
RMM: 3 -0.159023350364E+04 -0.34793E-01 -0.52485E-02 2612 0.128E-01 0.215E+00
RMM: 4 -0.159026873643E+04 -0.35233E-01 -0.40497E-02 2540 0.108E-01 0.212E+00
RMM: 5 -0.159030683650E+04 -0.38100E-01 -0.22361E-02 2515 0.849E-02 0.257E+00
RMM: 6 -0.159013901169E+04 0.16782E+00 -0.10119E-02 2480 0.601E-02 0.594E-01
RMM: 7 -0.159013451280E+04 0.44989E-02 -0.50155E-03 2537 0.418E-02 0.432E-01
RMM: 8 -0.159013559490E+04 -0.10821E-02 -0.38370E-03 2620 0.300E-02 0.468E-01
RMM: 9 -0.159012914921E+04 0.64457E-02 -0.17425E-03 2483 0.247E-02 0.183E-01
RMM: 10 -0.159012886960E+04 0.27961E-03 -0.83228E-04 2456 0.189E-02 0.158E-01
RMM: 11 -0.159012905759E+04 -0.18799E-03 -0.64032E-04 2554 0.147E-02 0.132E-01
RMM: 12 -0.159012847346E+04 0.58413E-03 -0.26923E-04 2451 0.104E-02 0.643E-02
RMM: 13 -0.159012839288E+04 0.80578E-04 -0.83790E-05 2246 0.613E-03 0.333E-02
RMM: 14 -0.159012838570E+04 0.71780E-05 -0.33648E-05 1652 0.332E-03
1119 T= 1479. E= -.14731863E+04 F= -.15901284E+04 E0= -.15901627E+04 EK= 0.54883E+02 SP= 0.62E+02 SK= 0.69E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159010853409E+04 0.19859E-01 -0.12727E+00 2420 0.795E-01 0.599E-01
RMM: 2 -0.159024246127E+04 -0.13393E+00 -0.36827E-01 2933 0.304E-01 0.190E+00
RMM: 3 -0.159021108376E+04 0.31378E-01 -0.55024E-02 2603 0.132E-01 0.170E+00
RMM: 4 -0.159026886715E+04 -0.57783E-01 -0.30476E-02 2562 0.965E-02 0.207E+00
RMM: 5 -0.159023192476E+04 0.36942E-01 -0.14572E-02 2497 0.685E-02 0.178E+00
RMM: 6 -0.159014993632E+04 0.81988E-01 -0.78002E-03 2487 0.527E-02 0.397E-01
RMM: 7 -0.159015194790E+04 -0.20116E-02 -0.43178E-03 2534 0.372E-02 0.436E-01
RMM: 8 -0.159015439453E+04 -0.24466E-02 -0.34755E-03 2627 0.284E-02 0.414E-01
RMM: 9 -0.159014834969E+04 0.60448E-02 -0.20779E-03 2590 0.231E-02 0.245E-01
RMM: 10 -0.159014643033E+04 0.19194E-02 -0.10253E-03 2504 0.199E-02 0.154E-01
RMM: 11 -0.159014640809E+04 0.22232E-04 -0.54673E-04 2465 0.151E-02 0.135E-01
RMM: 12 -0.159014613891E+04 0.26918E-03 -0.21877E-04 2360 0.102E-02 0.695E-02
RMM: 13 -0.159014609216E+04 0.46745E-04 -0.72956E-05 2207 0.568E-03 0.434E-02
RMM: 14 -0.159014607257E+04 0.19598E-04 -0.31878E-05 1648 0.335E-03 0.231E-02
RMM: 15 -0.159014606866E+04 0.39039E-05 -0.11792E-05 1372 0.219E-03
1120 T= 1492. E= -.14731913E+04 F= -.15901461E+04 E0= -.15901779E+04 EK= 0.55337E+02 SP= 0.62E+02 SK= 0.74E-01
Information: wavefunction orthogonal band 1204 0.8989
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158944658174E+04 0.69949E+00 -0.13867E+00 2420 0.823E-01 0.580E-01
RMM: 2 -0.158952393047E+04 -0.77349E-01 -0.37485E-01 2932 0.318E-01 0.123E+00
RMM: 3 -0.158965628509E+04 -0.13235E+00 -0.60144E-02 2625 0.136E-01 0.272E+00
RMM: 4 -0.158957132851E+04 0.84957E-01 -0.38658E-02 2536 0.105E-01 0.148E+00
RMM: 5 -0.158950911725E+04 0.62211E-01 -0.13438E-02 2457 0.713E-02 0.864E-01
RMM: 6 -0.158952786018E+04 -0.18743E-01 -0.77874E-03 2560 0.447E-02 0.143E+00
RMM: 7 -0.158948916015E+04 0.38700E-01 -0.42214E-03 2514 0.373E-02 0.370E-01
RMM: 8 -0.158949617091E+04 -0.70108E-02 -0.40032E-03 2655 0.306E-02 0.526E-01
RMM: 9 -0.158948686713E+04 0.93038E-02 -0.24223E-03 2594 0.268E-02 0.245E-01
RMM: 10 -0.158948631040E+04 0.55674E-03 -0.10737E-03 2480 0.214E-02 0.190E-01
RMM: 11 -0.158948619740E+04 0.11299E-03 -0.70903E-04 2480 0.174E-02 0.173E-01
RMM: 12 -0.158948592165E+04 0.27575E-03 -0.31915E-04 2426 0.124E-02 0.852E-02
RMM: 13 -0.158948582590E+04 0.95750E-04 -0.10301E-04 2316 0.693E-03 0.510E-02
RMM: 14 -0.158948579336E+04 0.32539E-04 -0.35588E-05 1687 0.368E-03 0.258E-02
RMM: 15 -0.158948579143E+04 0.19356E-05 -0.13254E-05 1372 0.235E-03
1121 T= 1487. E= -.14731683E+04 F= -.15894858E+04 E0= -.15895123E+04 EK= 0.55150E+02 SP= 0.61E+02 SK= 0.77E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158839615546E+04 0.10896E+01 -0.14507E+00 2421 0.831E-01 0.545E-01
RMM: 2 -0.158847664082E+04 -0.80485E-01 -0.41476E-01 2948 0.328E-01 0.113E+00
RMM: 3 -0.158858725490E+04 -0.11061E+00 -0.59744E-02 2656 0.136E-01 0.254E+00
RMM: 4 -0.158851505576E+04 0.72199E-01 -0.33414E-02 2510 0.103E-01 0.179E+00
RMM: 5 -0.158847102009E+04 0.44036E-01 -0.14313E-02 2460 0.744E-02 0.129E+00
RMM: 6 -0.158848426700E+04 -0.13247E-01 -0.86890E-03 2604 0.472E-02 0.114E+00
RMM: 7 -0.158844076734E+04 0.43500E-01 -0.39251E-03 2474 0.382E-02 0.315E-01
RMM: 8 -0.158844202847E+04 -0.12611E-02 -0.20649E-03 2514 0.276E-02 0.303E-01
RMM: 9 -0.158844394656E+04 -0.19181E-02 -0.18019E-03 2601 0.219E-02 0.341E-01
RMM: 10 -0.158844032456E+04 0.36220E-02 -0.13152E-03 2570 0.209E-02 0.196E-01
RMM: 11 -0.158844010796E+04 0.21660E-03 -0.72662E-04 2509 0.169E-02 0.143E-01
RMM: 12 -0.158843963272E+04 0.47525E-03 -0.28479E-04 2422 0.113E-02 0.749E-02
RMM: 13 -0.158843955543E+04 0.77285E-04 -0.85721E-05 2299 0.641E-03 0.426E-02
RMM: 14 -0.158843954268E+04 0.12756E-04 -0.29384E-05 1640 0.339E-03 0.288E-02
RMM: 15 -0.158843953155E+04 0.11126E-04 -0.12039E-05 1374 0.216E-03 0.179E-02
RMM: 16 -0.158843952953E+04 0.20206E-05 -0.72452E-06 1370 0.168E-03
1122 T= 1472. E= -.14731223E+04 F= -.15884395E+04 E0= -.15884592E+04 EK= 0.54610E+02 SP= 0.61E+02 SK= 0.83E-01
Information: wavefunction orthogonal band 1206 0.8824
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158756588166E+04 0.87365E+00 -0.14493E+00 2422 0.828E-01 0.536E-01
RMM: 2 -0.158765471026E+04 -0.88829E-01 -0.44439E-01 2968 0.327E-01 0.136E+00
RMM: 3 -0.158769789793E+04 -0.43188E-01 -0.54660E-02 2621 0.133E-01 0.195E+00
RMM: 4 -0.158771471042E+04 -0.16812E-01 -0.26700E-02 2586 0.912E-02 0.164E+00
RMM: 5 -0.158766861333E+04 0.46097E-01 -0.12601E-02 2544 0.612E-02 0.170E+00
RMM: 6 -0.158762392891E+04 0.44684E-01 -0.87608E-03 2529 0.515E-02 0.611E-01
RMM: 7 -0.158761336645E+04 0.10562E-01 -0.27757E-03 2465 0.337E-02 0.297E-01
RMM: 8 -0.158762388765E+04 -0.10521E-01 -0.32822E-03 2621 0.290E-02 0.508E-01
RMM: 9 -0.158761317466E+04 0.10713E-01 -0.21454E-03 2595 0.248E-02 0.252E-01
RMM: 10 -0.158761260298E+04 0.57168E-03 -0.10449E-03 2499 0.203E-02 0.146E-01
RMM: 11 -0.158761254739E+04 0.55593E-04 -0.53950E-04 2463 0.150E-02 0.101E-01
RMM: 12 -0.158761228944E+04 0.25795E-03 -0.21950E-04 2419 0.933E-03 0.655E-02
RMM: 13 -0.158761214864E+04 0.14080E-03 -0.64443E-05 2137 0.532E-03 0.303E-02
RMM: 14 -0.158761213767E+04 0.10975E-04 -0.21827E-05 1514 0.288E-03 0.230E-02
RMM: 15 -0.158761213354E+04 0.41339E-05 -0.84162E-06 1371 0.179E-03
1123 T= 1463. E= -.14730971E+04 F= -.15876121E+04 E0= -.15876258E+04 EK= 0.54288E+02 SP= 0.60E+02 SK= 0.94E-01
Information: wavefunction orthogonal band 1209 0.8776
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158740937729E+04 0.20276E+00 -0.13956E+00 2423 0.816E-01 0.565E-01
RMM: 2 -0.158752642786E+04 -0.11705E+00 -0.43910E-01 2965 0.318E-01 0.156E+00
RMM: 3 -0.158752561716E+04 0.81069E-03 -0.55520E-02 2605 0.133E-01 0.179E+00
RMM: 4 -0.158758582457E+04 -0.60207E-01 -0.42295E-02 2604 0.105E-01 0.215E+00
RMM: 5 -0.158759600726E+04 -0.10183E-01 -0.20200E-02 2488 0.817E-02 0.214E+00
RMM: 6 -0.158746347108E+04 0.13254E+00 -0.84332E-03 2493 0.533E-02 0.616E-01
RMM: 7 -0.158745803916E+04 0.54319E-02 -0.60914E-03 2597 0.422E-02 0.350E-01
RMM: 8 -0.158746410353E+04 -0.60644E-02 -0.39343E-03 2565 0.330E-02 0.573E-01
RMM: 9 -0.158745532020E+04 0.87833E-02 -0.22504E-03 2525 0.276E-02 0.243E-01
RMM: 10 -0.158745444987E+04 0.87033E-03 -0.10136E-03 2467 0.207E-02 0.152E-01
RMM: 11 -0.158745434954E+04 0.10033E-03 -0.54989E-04 2456 0.153E-02 0.133E-01
RMM: 12 -0.158745411470E+04 0.23485E-03 -0.22257E-04 2358 0.101E-02 0.830E-02
RMM: 13 -0.158745402465E+04 0.90044E-04 -0.82898E-05 2278 0.609E-03 0.395E-02
RMM: 14 -0.158745401433E+04 0.10319E-04 -0.35692E-05 1670 0.352E-03 0.228E-02
RMM: 15 -0.158745401047E+04 0.38615E-05 -0.12429E-05 1373 0.221E-03
1124 T= 1473. E= -.14730996E+04 F= -.15874540E+04 E0= -.15874633E+04 EK= 0.54642E+02 SP= 0.60E+02 SK= 0.11E+00
Information: wavefunction orthogonal band 1209 0.8953
Information: wavefunction orthogonal band 1210 0.8856
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158799086032E+04 -0.53685E+00 -0.12882E+00 2422 0.791E-01 0.569E-01
RMM: 2 -0.158815067330E+04 -0.15981E+00 -0.40487E-01 2950 0.305E-01 0.205E+00
RMM: 3 -0.158807975779E+04 0.70916E-01 -0.54447E-02 2604 0.132E-01 0.153E+00
RMM: 4 -0.158814523758E+04 -0.65480E-01 -0.34726E-02 2618 0.960E-02 0.142E+00
RMM: 5 -0.158817330990E+04 -0.28072E-01 -0.16767E-02 2495 0.699E-02 0.239E+00
RMM: 6 -0.158803503391E+04 0.13828E+00 -0.83238E-03 2503 0.539E-02 0.584E-01
RMM: 7 -0.158803703807E+04 -0.20042E-02 -0.49202E-03 2560 0.407E-02 0.420E-01
RMM: 8 -0.158804041536E+04 -0.33773E-02 -0.39088E-03 2605 0.311E-02 0.533E-01
RMM: 9 -0.158803160067E+04 0.88147E-02 -0.18474E-03 2486 0.262E-02 0.184E-01
RMM: 10 -0.158803137875E+04 0.22192E-03 -0.86899E-04 2453 0.196E-02 0.163E-01
RMM: 11 -0.158803125495E+04 0.12380E-03 -0.44797E-04 2439 0.142E-02 0.105E-01
RMM: 12 -0.158803111362E+04 0.14133E-03 -0.17908E-04 2334 0.899E-03 0.533E-02
RMM: 13 -0.158803106773E+04 0.45886E-04 -0.76650E-05 2190 0.515E-03 0.416E-02
RMM: 14 -0.158803104523E+04 0.22507E-04 -0.26889E-05 1610 0.311E-03 0.210E-02
RMM: 15 -0.158803104167E+04 0.35529E-05 -0.10217E-05 1372 0.201E-03
1125 T= 1502. E= -.14731364E+04 F= -.15880310E+04 E0= -.15880357E+04 EK= 0.55727E+02 SP= 0.59E+02 SK= 0.11E+00
Information: wavefunction orthogonal band 1202 0.8998
Information: wavefunction orthogonal band 1204 0.8806
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158893473135E+04 -0.90369E+00 -0.11887E+00 2420 0.764E-01 0.573E-01
RMM: 2 -0.158900730863E+04 -0.72577E-01 -0.35083E-01 2942 0.291E-01 0.124E+00
RMM: 3 -0.158910676537E+04 -0.99457E-01 -0.51998E-02 2618 0.127E-01 0.245E+00
RMM: 4 -0.158906289809E+04 0.43867E-01 -0.36384E-02 2563 0.101E-01 0.196E+00
RMM: 5 -0.158903106627E+04 0.31832E-01 -0.16153E-02 2492 0.760E-02 0.156E+00
RMM: 6 -0.158899788095E+04 0.33185E-01 -0.85398E-03 2589 0.480E-02 0.858E-01
RMM: 7 -0.158897115769E+04 0.26723E-01 -0.40845E-03 2481 0.386E-02 0.277E-01
RMM: 8 -0.158897294001E+04 -0.17823E-02 -0.22926E-03 2558 0.272E-02 0.291E-01
RMM: 9 -0.158897579888E+04 -0.28589E-02 -0.19148E-03 2590 0.223E-02 0.366E-01
RMM: 10 -0.158897069160E+04 0.51073E-02 -0.13137E-03 2564 0.208E-02 0.171E-01
RMM: 11 -0.158897060909E+04 0.82510E-04 -0.67641E-04 2494 0.161E-02 0.135E-01
RMM: 12 -0.158897025278E+04 0.35630E-03 -0.26431E-04 2417 0.106E-02 0.748E-02
RMM: 13 -0.158897019034E+04 0.62444E-04 -0.86000E-05 2281 0.631E-03 0.398E-02
RMM: 14 -0.158897016114E+04 0.29199E-04 -0.30799E-05 1654 0.343E-03 0.255E-02
RMM: 15 -0.158897015322E+04 0.79196E-05 -0.11133E-05 1373 0.219E-03
1126 T= 1541. E= -.14731777E+04 F= -.15889702E+04 E0= -.15889682E+04 EK= 0.57181E+02 SP= 0.59E+02 SK= 0.10E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158971490614E+04 -0.74474E+00 -0.12407E+00 2420 0.786E-01 0.613E-01
RMM: 2 -0.158985987216E+04 -0.14497E+00 -0.35880E-01 2928 0.299E-01 0.174E+00
RMM: 3 -0.158983583560E+04 0.24037E-01 -0.55997E-02 2614 0.132E-01 0.213E+00
RMM: 4 -0.158990525897E+04 -0.69423E-01 -0.51480E-02 2611 0.113E-01 0.183E+00
RMM: 5 -0.158990209532E+04 0.31636E-02 -0.24200E-02 2479 0.883E-02 0.264E+00
RMM: 6 -0.158977141843E+04 0.13068E+00 -0.10418E-02 2488 0.592E-02 0.816E-01
RMM: 7 -0.158975694203E+04 0.14476E-01 -0.56111E-03 2562 0.433E-02 0.466E-01
RMM: 8 -0.158975661678E+04 0.32525E-03 -0.35310E-03 2556 0.310E-02 0.460E-01
RMM: 9 -0.158975232607E+04 0.42907E-02 -0.19030E-03 2487 0.265E-02 0.219E-01
RMM: 10 -0.158975175749E+04 0.56858E-03 -0.99936E-04 2478 0.199E-02 0.189E-01
RMM: 11 -0.158975143523E+04 0.32226E-03 -0.67069E-04 2502 0.158E-02 0.137E-01
RMM: 12 -0.158975101545E+04 0.41977E-03 -0.30519E-04 2433 0.118E-02 0.639E-02
RMM: 13 -0.158975098719E+04 0.28264E-04 -0.10426E-04 2320 0.669E-03 0.433E-02
RMM: 14 -0.158975097087E+04 0.16319E-04 -0.44027E-05 1773 0.366E-03 0.300E-02
RMM: 15 -0.158975094445E+04 0.26415E-04 -0.15317E-05 1407 0.242E-03 0.174E-02
RMM: 16 -0.158975094174E+04 0.27111E-05 -0.75755E-06 1373 0.173E-03
1127 T= 1576. E= -.14732069E+04 F= -.15897509E+04 E0= -.15897413E+04 EK= 0.58462E+02 SP= 0.58E+02 SK= 0.82E-01
Information: wavefunction orthogonal band 1210 0.8547
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158994484948E+04 -0.19391E+00 -0.13217E+00 2421 0.817E-01 0.629E-01
RMM: 2 -0.159009134223E+04 -0.14649E+00 -0.36609E-01 2914 0.308E-01 0.166E+00
RMM: 3 -0.159008411110E+04 0.72311E-02 -0.57435E-02 2587 0.135E-01 0.233E+00
RMM: 4 -0.159015000998E+04 -0.65899E-01 -0.54170E-02 2595 0.117E-01 0.204E+00
RMM: 5 -0.159033472028E+04 -0.18471E+00 -0.35218E-02 2535 0.998E-02 0.385E+00
RMM: 6 -0.158999167915E+04 0.34304E+00 -0.15000E-02 2477 0.733E-02 0.679E-01
RMM: 7 -0.158998696491E+04 0.47142E-02 -0.64930E-03 2539 0.489E-02 0.439E-01
RMM: 8 -0.158999293723E+04 -0.59723E-02 -0.48078E-03 2591 0.340E-02 0.592E-01
RMM: 9 -0.158998259459E+04 0.10343E-01 -0.23142E-03 2494 0.289E-02 0.247E-01
RMM: 10 -0.158998194374E+04 0.65086E-03 -0.10420E-03 2454 0.211E-02 0.186E-01
RMM: 11 -0.158998207601E+04 -0.13227E-03 -0.76813E-04 2494 0.174E-02 0.211E-01
RMM: 12 -0.158998156384E+04 0.51216E-03 -0.39120E-04 2449 0.133E-02 0.785E-02
RMM: 13 -0.158998150527E+04 0.58570E-04 -0.13112E-04 2329 0.770E-03 0.511E-02
RMM: 14 -0.158998146970E+04 0.35574E-04 -0.67823E-05 2076 0.447E-03 0.292E-02
RMM: 15 -0.158998145721E+04 0.12486E-04 -0.20837E-05 1532 0.286E-03 0.174E-02
RMM: 16 -0.158998145372E+04 0.34930E-05 -0.10076E-05 1374 0.192E-03
1128 T= 1595. E= -.14732105E+04 F= -.15899815E+04 E0= -.15899663E+04 EK= 0.59155E+02 SP= 0.58E+02 SK= 0.58E-01
Information: wavefunction orthogonal band 1209 0.8880
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158954182513E+04 0.43963E+00 -0.13296E+00 2420 0.819E-01 0.622E-01
RMM: 2 -0.158967422489E+04 -0.13240E+00 -0.36369E-01 2914 0.311E-01 0.197E+00
RMM: 3 -0.158964716148E+04 0.27063E-01 -0.55078E-02 2599 0.133E-01 0.179E+00
RMM: 4 -0.158970285143E+04 -0.55690E-01 -0.25763E-02 2538 0.919E-02 0.221E+00
RMM: 5 -0.158961742323E+04 0.85428E-01 -0.11400E-02 2512 0.610E-02 0.121E+00
RMM: 6 -0.158958519623E+04 0.32227E-01 -0.66430E-03 2520 0.475E-02 0.483E-01
RMM: 7 -0.158958196780E+04 0.32284E-02 -0.34462E-03 2494 0.347E-02 0.441E-01
RMM: 8 -0.158958533247E+04 -0.33647E-02 -0.26446E-03 2564 0.283E-02 0.386E-01
RMM: 9 -0.158958287340E+04 0.24591E-02 -0.21999E-03 2620 0.226E-02 0.284E-01
RMM: 10 -0.158957948955E+04 0.33839E-02 -0.13767E-03 2584 0.212E-02 0.187E-01
RMM: 11 -0.158957888396E+04 0.60558E-03 -0.61047E-04 2459 0.163E-02 0.126E-01
RMM: 12 -0.158957875365E+04 0.13032E-03 -0.22970E-04 2375 0.103E-02 0.794E-02
RMM: 13 -0.158957868791E+04 0.65735E-04 -0.77441E-05 2269 0.595E-03 0.415E-02
RMM: 14 -0.158957867518E+04 0.12735E-04 -0.27824E-05 1645 0.338E-03 0.230E-02
RMM: 15 -0.158957867228E+04 0.28968E-05 -0.11378E-05 1374 0.215E-03
1129 T= 1594. E= -.14731928E+04 F= -.15895787E+04 E0= -.15895616E+04 EK= 0.59146E+02 SP= 0.57E+02 SK= 0.35E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158870061321E+04 0.87806E+00 -0.13359E+00 2420 0.823E-01 0.596E-01
RMM: 2 -0.158888266852E+04 -0.18206E+00 -0.35967E-01 2904 0.315E-01 0.249E+00
RMM: 3 -0.158877522811E+04 0.10744E+00 -0.56812E-02 2609 0.135E-01 0.131E+00
RMM: 4 -0.158880213370E+04 -0.26906E-01 -0.32874E-02 2655 0.946E-02 0.137E+00
RMM: 5 -0.158874913011E+04 0.53004E-01 -0.13043E-02 2469 0.663E-02 0.636E-01
RMM: 6 -0.158877267199E+04 -0.23542E-01 -0.67087E-03 2611 0.408E-02 0.137E+00
RMM: 7 -0.158873954534E+04 0.33127E-01 -0.37307E-03 2514 0.340E-02 0.355E-01
RMM: 8 -0.158875256182E+04 -0.13016E-01 -0.39048E-03 2671 0.301E-02 0.601E-01
RMM: 9 -0.158873816548E+04 0.14396E-01 -0.26658E-03 2625 0.281E-02 0.285E-01
RMM: 10 -0.158873812557E+04 0.39908E-04 -0.13110E-03 2509 0.225E-02 0.243E-01
RMM: 11 -0.158873738865E+04 0.73693E-03 -0.67566E-04 2463 0.168E-02 0.136E-01
RMM: 12 -0.158873706326E+04 0.32538E-03 -0.26909E-04 2392 0.111E-02 0.599E-02
RMM: 13 -0.158873702465E+04 0.38613E-04 -0.81864E-05 2276 0.608E-03 0.346E-02
RMM: 14 -0.158873701696E+04 0.76869E-05 -0.39877E-05 1751 0.330E-03
1130 T= 1580. E= -.14731709E+04 F= -.15887370E+04 E0= -.15887200E+04 EK= 0.58610E+02 SP= 0.57E+02 SK= 0.19E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158772876829E+04 0.10083E+01 -0.14173E+00 2420 0.846E-01 0.592E-01
RMM: 2 -0.158782851461E+04 -0.99746E-01 -0.38668E-01 2922 0.319E-01 0.161E+00
RMM: 3 -0.158786188450E+04 -0.33370E-01 -0.57770E-02 2626 0.135E-01 0.201E+00
RMM: 4 -0.158780400461E+04 0.57880E-01 -0.21937E-02 2564 0.859E-02 0.979E-01
RMM: 5 -0.158781837802E+04 -0.14373E-01 -0.95287E-03 2576 0.536E-02 0.151E+00
RMM: 6 -0.158778169180E+04 0.36686E-01 -0.61465E-03 2576 0.408E-02 0.635E-01
RMM: 7 -0.158777061930E+04 0.11073E-01 -0.30232E-03 2479 0.334E-02 0.353E-01
RMM: 8 -0.158777191704E+04 -0.12977E-02 -0.23453E-03 2547 0.278E-02 0.341E-01
RMM: 9 -0.158777734473E+04 -0.54277E-02 -0.27092E-03 2698 0.262E-02 0.430E-01
RMM: 10 -0.158776931135E+04 0.80334E-02 -0.14982E-03 2572 0.215E-02 0.170E-01
RMM: 11 -0.158776910615E+04 0.20520E-03 -0.71704E-04 2472 0.173E-02 0.150E-01
RMM: 12 -0.158776886858E+04 0.23757E-03 -0.27521E-04 2395 0.115E-02 0.751E-02
RMM: 13 -0.158776880133E+04 0.67250E-04 -0.93532E-05 2299 0.620E-03 0.433E-02
RMM: 14 -0.158776877992E+04 0.21413E-04 -0.33063E-05 1682 0.347E-03 0.225E-02
RMM: 15 -0.158776877578E+04 0.41378E-05 -0.10905E-05 1379 0.204E-03
1131 T= 1560. E= -.14731407E+04 F= -.15877688E+04 E0= -.15877524E+04 EK= 0.57876E+02 SP= 0.57E+02 SK= 0.10E-01
Information: wavefunction orthogonal band 1206 0.8986
Information: wavefunction orthogonal band 1207 0.8917
Information: wavefunction orthogonal band 1209 0.8859
Information: wavefunction orthogonal band 1210 0.8812
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158701710268E+04 0.75168E+00 -0.13762E+00 2420 0.851E-01 0.614E-01
RMM: 2 -0.158709733608E+04 -0.80233E-01 -0.36395E-01 2930 0.311E-01 0.122E+00
RMM: 3 -0.158722997267E+04 -0.13264E+00 -0.57709E-02 2620 0.133E-01 0.268E+00
RMM: 4 -0.158717987430E+04 0.50098E-01 -0.42981E-02 2507 0.112E-01 0.199E+00
RMM: 5 -0.158705877203E+04 0.12110E+00 -0.14498E-02 2450 0.772E-02 0.565E-01
RMM: 6 -0.158705547137E+04 0.33007E-02 -0.64031E-03 2609 0.447E-02 0.334E-01
RMM: 7 -0.158706822549E+04 -0.12754E-01 -0.37372E-03 2555 0.321E-02 0.543E-01
RMM: 8 -0.158708949680E+04 -0.21271E-01 -0.36655E-03 2653 0.281E-02 0.132E+00
RMM: 9 -0.158705637707E+04 0.33120E-01 -0.28051E-03 2627 0.283E-02 0.308E-01
RMM: 10 -0.158705451734E+04 0.18597E-02 -0.16706E-03 2547 0.259E-02 0.216E-01
RMM: 11 -0.158705428301E+04 0.23433E-03 -0.70864E-04 2460 0.175E-02 0.173E-01
RMM: 12 -0.158705398414E+04 0.29887E-03 -0.29340E-04 2396 0.117E-02 0.748E-02
RMM: 13 -0.158705395970E+04 0.24434E-04 -0.10427E-04 2320 0.676E-03 0.478E-02
RMM: 14 -0.158705392826E+04 0.31446E-04 -0.45141E-05 1844 0.395E-03 0.343E-02
RMM: 15 -0.158705391039E+04 0.17867E-04 -0.17150E-05 1428 0.259E-03 0.227E-02
RMM: 16 -0.158705390494E+04 0.54476E-05 -0.84898E-06 1371 0.178E-03
1132 T= 1545. E= -.14731272E+04 F= -.15870539E+04 E0= -.15870386E+04 EK= 0.57319E+02 SP= 0.57E+02 SK= 0.52E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158677828315E+04 0.27563E+00 -0.13213E+00 2420 0.841E-01 0.646E-01
RMM: 2 -0.158683665520E+04 -0.58372E-01 -0.34094E-01 2928 0.300E-01 0.962E-01
RMM: 3 -0.158713269982E+04 -0.29604E+00 -0.63585E-02 2615 0.137E-01 0.355E+00
RMM: 4 -0.158692038887E+04 0.21231E+00 -0.40761E-02 2488 0.114E-01 0.158E+00
RMM: 5 -0.158691517152E+04 0.52174E-02 -0.17051E-02 2479 0.786E-02 0.225E+00
RMM: 6 -0.158682536662E+04 0.89805E-01 -0.81760E-03 2509 0.513E-02 0.796E-01
RMM: 7 -0.158681551197E+04 0.98546E-02 -0.48112E-03 2513 0.426E-02 0.354E-01
RMM: 8 -0.158683257286E+04 -0.17061E-01 -0.55538E-03 2676 0.347E-02 0.596E-01
RMM: 9 -0.158681469357E+04 0.17879E-01 -0.33036E-03 2634 0.286E-02 0.226E-01
RMM: 10 -0.158681455299E+04 0.14058E-03 -0.15822E-03 2529 0.234E-02 0.220E-01
RMM: 11 -0.158681380594E+04 0.74705E-03 -0.10394E-03 2528 0.189E-02 0.183E-01
RMM: 12 -0.158681307940E+04 0.72654E-03 -0.38297E-04 2420 0.135E-02 0.729E-02
RMM: 13 -0.158681303810E+04 0.41298E-04 -0.12007E-04 2326 0.730E-03 0.569E-02
RMM: 14 -0.158681300792E+04 0.30176E-04 -0.42137E-05 1791 0.420E-03 0.327E-02
RMM: 15 -0.158681299699E+04 0.10931E-04 -0.18769E-05 1474 0.265E-03 0.199E-02
RMM: 16 -0.158681299470E+04 0.22908E-05 -0.79022E-06 1372 0.177E-03
1133 T= 1541. E= -.14731277E+04 F= -.15868130E+04 E0= -.15868004E+04 EK= 0.57179E+02 SP= 0.57E+02 SK= 0.23E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158698084822E+04 -0.16785E+00 -0.12864E+00 2421 0.831E-01 0.658E-01
RMM: 2 -0.158707525358E+04 -0.94405E-01 -0.33261E-01 2923 0.296E-01 0.173E+00
RMM: 3 -0.158713571160E+04 -0.60458E-01 -0.54756E-02 2575 0.133E-01 0.235E+00
RMM: 4 -0.158706253957E+04 0.73172E-01 -0.27521E-02 2540 0.946E-02 0.134E+00
RMM: 5 -0.158702303372E+04 0.39506E-01 -0.10831E-02 2474 0.631E-02 0.874E-01
RMM: 6 -0.158707668379E+04 -0.53650E-01 -0.80464E-03 2634 0.430E-02 0.136E+00
RMM: 7 -0.158701877717E+04 0.57907E-01 -0.43762E-03 2523 0.358E-02 0.459E-01
RMM: 8 -0.158701957389E+04 -0.79672E-03 -0.27797E-03 2549 0.312E-02 0.337E-01
RMM: 9 -0.158702162833E+04 -0.20544E-02 -0.26853E-03 2669 0.254E-02 0.362E-01
RMM: 10 -0.158701583383E+04 0.57945E-02 -0.17569E-03 2613 0.233E-02 0.206E-01
RMM: 11 -0.158701513144E+04 0.70238E-03 -0.79708E-04 2478 0.175E-02 0.152E-01
RMM: 12 -0.158701474543E+04 0.38601E-03 -0.27338E-04 2372 0.112E-02 0.900E-02
RMM: 13 -0.158701467263E+04 0.72799E-04 -0.87628E-05 2285 0.632E-03 0.441E-02
RMM: 14 -0.158701465531E+04 0.17317E-04 -0.33675E-05 1687 0.363E-03 0.222E-02
RMM: 15 -0.158701465277E+04 0.25448E-05 -0.11555E-05 1378 0.218E-03
1134 T= 1548. E= -.14731488E+04 F= -.15870147E+04 E0= -.15870055E+04 EK= 0.57422E+02 SP= 0.56E+02 SK= 0.55E-03
Information: wavefunction orthogonal band 1210 0.8823
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158731642859E+04 -0.30177E+00 -0.12756E+00 2420 0.827E-01 0.680E-01
RMM: 2 -0.158755856820E+04 -0.24214E+00 -0.33448E-01 2900 0.298E-01 0.282E+00
RMM: 3 -0.158739952908E+04 0.15904E+00 -0.60103E-02 2572 0.138E-01 0.162E+00
RMM: 4 -0.158747033497E+04 -0.70806E-01 -0.42150E-02 2591 0.110E-01 0.167E+00
RMM: 5 -0.158735407289E+04 0.11626E+00 -0.15466E-02 2456 0.757E-02 0.604E-01
RMM: 6 -0.158740225206E+04 -0.48179E-01 -0.82914E-03 2642 0.452E-02 0.155E+00
RMM: 7 -0.158736174136E+04 0.40511E-01 -0.55689E-03 2534 0.396E-02 0.606E-01
RMM: 8 -0.158736505418E+04 -0.33128E-02 -0.48964E-03 2660 0.363E-02 0.623E-01
RMM: 9 -0.158735196935E+04 0.13085E-01 -0.29942E-03 2596 0.294E-02 0.251E-01
RMM: 10 -0.158735056396E+04 0.14054E-02 -0.12147E-03 2460 0.228E-02 0.167E-01
RMM: 11 -0.158735038240E+04 0.18157E-03 -0.53257E-04 2442 0.151E-02 0.140E-01
RMM: 12 -0.158735012105E+04 0.26134E-03 -0.21282E-04 2338 0.980E-03 0.671E-02
RMM: 13 -0.158735008005E+04 0.41005E-04 -0.82450E-05 2287 0.592E-03 0.416E-02
RMM: 14 -0.158735005962E+04 0.20433E-04 -0.35435E-05 1689 0.353E-03 0.266E-02
RMM: 15 -0.158735005562E+04 0.39982E-05 -0.14011E-05 1395 0.224E-03
1135 T= 1556. E= -.14731853E+04 F= -.15873501E+04 E0= -.15873436E+04 EK= 0.57738E+02 SP= 0.56E+02 SK= 0.29E-04
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158729016827E+04 0.59891E-01 -0.13079E+00 2420 0.821E-01 0.666E-01
RMM: 2 -0.158753790564E+04 -0.24774E+00 -0.35967E-01 2902 0.308E-01 0.277E+00
RMM: 3 -0.158737844953E+04 0.15946E+00 -0.62773E-02 2592 0.141E-01 0.164E+00
RMM: 4 -0.158746975494E+04 -0.91305E-01 -0.50336E-02 2567 0.119E-01 0.236E+00
RMM: 5 -0.158749370394E+04 -0.23949E-01 -0.26887E-02 2516 0.942E-02 0.266E+00
RMM: 6 -0.158733595311E+04 0.15775E+00 -0.10202E-02 2480 0.605E-02 0.583E-01
RMM: 7 -0.158733394123E+04 0.20119E-02 -0.50507E-03 2524 0.435E-02 0.484E-01
RMM: 8 -0.158733623479E+04 -0.22936E-02 -0.45288E-03 2627 0.322E-02 0.480E-01
RMM: 9 -0.158732859186E+04 0.76429E-02 -0.26531E-03 2594 0.272E-02 0.266E-01
RMM: 10 -0.158732711630E+04 0.14756E-02 -0.11425E-03 2475 0.211E-02 0.169E-01
RMM: 11 -0.158732668366E+04 0.43264E-03 -0.55142E-04 2428 0.156E-02 0.120E-01
RMM: 12 -0.158732651681E+04 0.16685E-03 -0.22697E-04 2374 0.104E-02 0.741E-02
RMM: 13 -0.158732646974E+04 0.47070E-04 -0.82967E-05 2304 0.605E-03 0.386E-02
RMM: 14 -0.158732645542E+04 0.14313E-04 -0.40169E-05 1733 0.360E-03 0.288E-02
RMM: 15 -0.158732644046E+04 0.14966E-04 -0.14326E-05 1398 0.240E-03 0.138E-02
RMM: 16 -0.158732643896E+04 0.14982E-05 -0.64682E-06 1368 0.155E-03
1136 T= 1554. E= -.14732220E+04 F= -.15873264E+04 E0= -.15873206E+04 EK= 0.57642E+02 SP= 0.56E+02 SK= 0.13E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158645398510E+04 0.87246E+00 -0.14658E+00 2420 0.844E-01 0.607E-01
RMM: 2 -0.158652894373E+04 -0.74959E-01 -0.41465E-01 2932 0.329E-01 0.125E+00
RMM: 3 -0.158670689599E+04 -0.17795E+00 -0.65221E-02 2606 0.142E-01 0.313E+00
RMM: 4 -0.158653962706E+04 0.16727E+00 -0.26514E-02 2505 0.974E-02 0.106E+00
RMM: 5 -0.158650486017E+04 0.34767E-01 -0.10188E-02 2545 0.604E-02 0.602E-01
RMM: 6 -0.158653315602E+04 -0.28296E-01 -0.59183E-03 2682 0.356E-02 0.111E+00
RMM: 7 -0.158650044489E+04 0.32711E-01 -0.37857E-03 2520 0.343E-02 0.444E-01
RMM: 8 -0.158650858916E+04 -0.81443E-02 -0.35575E-03 2658 0.299E-02 0.527E-01
RMM: 9 -0.158649819882E+04 0.10390E-01 -0.18660E-03 2568 0.240E-02 0.246E-01
RMM: 10 -0.158649778873E+04 0.41009E-03 -0.11658E-03 2520 0.216E-02 0.207E-01
RMM: 11 -0.158649760774E+04 0.18098E-03 -0.64473E-04 2472 0.169E-02 0.158E-01
RMM: 12 -0.158649733456E+04 0.27319E-03 -0.28154E-04 2410 0.113E-02 0.728E-02
RMM: 13 -0.158649725609E+04 0.78471E-04 -0.88544E-05 2301 0.647E-03 0.387E-02
RMM: 14 -0.158649724924E+04 0.68433E-05 -0.36198E-05 1710 0.352E-03
1137 T= 1529. E= -.14732151E+04 F= -.15864972E+04 E0= -.15864896E+04 EK= 0.56733E+02 SP= 0.57E+02 SK= 0.35E-02
Information: wavefunction orthogonal band 1208 0.8831
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158498972004E+04 0.15075E+01 -0.18059E+00 2420 0.945E-01 0.654E-01
RMM: 2 -0.158522563580E+04 -0.23592E+00 -0.45620E-01 2889 0.366E-01 0.275E+00
RMM: 3 -0.158511258825E+04 0.11305E+00 -0.78786E-02 2604 0.156E-01 0.191E+00
RMM: 4 -0.158516900406E+04 -0.56416E-01 -0.58537E-02 2640 0.119E-01 0.234E+00
RMM: 5 -0.158507094046E+04 0.98064E-01 -0.22113E-02 2477 0.882E-02 0.120E+00
RMM: 6 -0.158507879633E+04 -0.78559E-02 -0.10432E-02 2624 0.507E-02 0.126E+00
RMM: 7 -0.158503657377E+04 0.42223E-01 -0.70671E-03 2553 0.459E-02 0.460E-01
RMM: 8 -0.158504165153E+04 -0.50778E-02 -0.44798E-03 2562 0.383E-02 0.487E-01
RMM: 9 -0.158504391565E+04 -0.22641E-02 -0.40161E-03 2629 0.326E-02 0.495E-01
RMM: 10 -0.158503472556E+04 0.91901E-02 -0.29741E-03 2612 0.307E-02 0.246E-01
RMM: 11 -0.158503376601E+04 0.95955E-03 -0.10829E-03 2454 0.217E-02 0.164E-01
RMM: 12 -0.158503341086E+04 0.35515E-03 -0.39708E-04 2435 0.131E-02 0.917E-02
RMM: 13 -0.158503332106E+04 0.89803E-04 -0.14475E-04 2342 0.785E-03 0.553E-02
RMM: 14 -0.158503328944E+04 0.31616E-04 -0.57348E-05 1983 0.473E-03 0.363E-02
RMM: 15 -0.158503328072E+04 0.87224E-05 -0.27620E-05 1605 0.320E-03
1138 T= 1489. E= -.14731416E+04 F= -.15850333E+04 E0= -.15850209E+04 EK= 0.55231E+02 SP= 0.57E+02 SK= 0.41E-02
Information: wavefunction orthogonal band 1210 0.8782
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158384998224E+04 0.11833E+01 -0.18436E+00 2420 0.980E-01 0.704E-01
RMM: 2 -0.158469015491E+04 -0.84017E+00 -0.47806E-01 2847 0.373E-01 0.541E+00
RMM: 3 -0.158391075919E+04 0.77940E+00 -0.10051E-01 2523 0.182E-01 0.131E+00
RMM: 4 -0.158405618358E+04 -0.14542E+00 -0.71450E-02 2662 0.133E-01 0.173E+00
RMM: 5 -0.158395957737E+04 0.96606E-01 -0.24444E-02 2459 0.883E-02 0.143E+00
RMM: 6 -0.158391731743E+04 0.42260E-01 -0.10354E-02 2600 0.525E-02 0.132E+00
RMM: 7 -0.158390152395E+04 0.15793E-01 -0.83796E-03 2562 0.500E-02 0.690E-01
RMM: 8 -0.158389688760E+04 0.46363E-02 -0.57402E-03 2585 0.413E-02 0.631E-01
RMM: 9 -0.158389028777E+04 0.65998E-02 -0.38769E-03 2529 0.380E-02 0.281E-01
RMM: 10 -0.158389050624E+04 -0.21847E-03 -0.25453E-03 2510 0.316E-02 0.288E-01
RMM: 11 -0.158388928638E+04 0.12199E-02 -0.11187E-03 2468 0.225E-02 0.174E-01
RMM: 12 -0.158388893862E+04 0.34776E-03 -0.41367E-04 2418 0.135E-02 0.817E-02
RMM: 13 -0.158388879722E+04 0.14140E-03 -0.14780E-04 2370 0.769E-03 0.500E-02
RMM: 14 -0.158388877376E+04 0.23459E-04 -0.60843E-05 2006 0.456E-03 0.326E-02
RMM: 15 -0.158388876555E+04 0.82092E-05 -0.25504E-05 1564 0.307E-03
1139 T= 1456. E= -.14731085E+04 F= -.15838888E+04 E0= -.15838706E+04 EK= 0.54021E+02 SP= 0.57E+02 SK= 0.24E-02
Information: wavefunction orthogonal band 1209 0.8949
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158343163539E+04 0.45714E+00 -0.13114E+00 2421 0.797E-01 0.559E-01
RMM: 2 -0.158357893786E+04 -0.14730E+00 -0.38511E-01 2926 0.311E-01 0.208E+00
RMM: 3 -0.158351081479E+04 0.68123E-01 -0.55122E-02 2639 0.132E-01 0.151E+00
RMM: 4 -0.158357550512E+04 -0.64690E-01 -0.31821E-02 2603 0.965E-02 0.196E+00
RMM: 5 -0.158359710544E+04 -0.21600E-01 -0.17148E-02 2515 0.725E-02 0.211E+00
RMM: 6 -0.158348253387E+04 0.11457E+00 -0.88676E-03 2512 0.534E-02 0.538E-01
RMM: 7 -0.158347401607E+04 0.85178E-02 -0.35971E-03 2481 0.382E-02 0.411E-01
RMM: 8 -0.158348096532E+04 -0.69493E-02 -0.37271E-03 2616 0.315E-02 0.546E-01
RMM: 9 -0.158347288039E+04 0.80849E-02 -0.26412E-03 2613 0.275E-02 0.269E-01
RMM: 10 -0.158347127539E+04 0.16050E-02 -0.12845E-03 2506 0.224E-02 0.174E-01
RMM: 11 -0.158347091308E+04 0.36231E-03 -0.57406E-04 2439 0.160E-02 0.106E-01
RMM: 12 -0.158347075446E+04 0.15862E-03 -0.21742E-04 2371 0.987E-03 0.674E-02
RMM: 13 -0.158347068687E+04 0.67597E-04 -0.71450E-05 2178 0.559E-03 0.415E-02
RMM: 14 -0.158347066721E+04 0.19657E-04 -0.27634E-05 1625 0.325E-03 0.231E-02
RMM: 15 -0.158347066276E+04 0.44459E-05 -0.11031E-05 1372 0.210E-03
1140 T= 1442. E= -.14731493E+04 F= -.15834707E+04 E0= -.15834499E+04 EK= 0.53504E+02 SP= 0.57E+02 SK= 0.42E-03
Information: wavefunction orthogonal band 1207 0.8838
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158321282801E+04 0.25784E+00 -0.15413E+00 2420 0.896E-01 0.767E-01
RMM: 2 -0.158327141825E+04 -0.58590E-01 -0.37696E-01 2902 0.325E-01 0.778E-01
RMM: 3 -0.158403171847E+04 -0.76030E+00 -0.98852E-02 2602 0.162E-01 0.531E+00
RMM: 4 -0.158346741320E+04 0.56431E+00 -0.70579E-02 2521 0.145E-01 0.238E+00
RMM: 5 -0.158328027601E+04 0.18714E+00 -0.29851E-02 2478 0.107E-01 0.102E+00
RMM: 6 -0.158344922933E+04 -0.16895E+00 -0.21185E-02 2641 0.684E-02 0.279E+00
RMM: 7 -0.158325337633E+04 0.19585E+00 -0.12039E-02 2534 0.607E-02 0.454E-01
RMM: 8 -0.158326901458E+04 -0.15638E-01 -0.89197E-03 2599 0.496E-02 0.764E-01
RMM: 9 -0.158325157651E+04 0.17438E-01 -0.45908E-03 2522 0.385E-02 0.353E-01
RMM: 10 -0.158324842931E+04 0.31472E-02 -0.18787E-03 2457 0.283E-02 0.199E-01
RMM: 11 -0.158324906103E+04 -0.63172E-03 -0.12866E-03 2516 0.217E-02 0.188E-01
RMM: 12 -0.158324818713E+04 0.87390E-03 -0.57389E-04 2448 0.156E-02 0.130E-01
RMM: 13 -0.158324797339E+04 0.21374E-03 -0.20705E-04 2371 0.977E-03 0.786E-02
RMM: 14 -0.158324789736E+04 0.76029E-04 -0.75981E-05 2207 0.557E-03 0.445E-02
RMM: 15 -0.158324787335E+04 0.24003E-04 -0.34804E-05 1661 0.343E-03 0.275E-02
RMM: 16 -0.158324786925E+04 0.41017E-05 -0.13495E-05 1387 0.227E-03
1141 T= 1436. E= -.14731466E+04 F= -.15832479E+04 E0= -.15832288E+04 EK= 0.53276E+02 SP= 0.57E+02 SK= 0.17E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158306706909E+04 0.18080E+00 -0.17780E+00 2420 0.960E-01 0.823E-01
RMM: 2 -0.158323693915E+04 -0.16987E+00 -0.41937E-01 2869 0.348E-01 0.196E+00
RMM: 3 -0.158334508833E+04 -0.10815E+00 -0.84340E-02 2594 0.158E-01 0.341E+00
RMM: 4 -0.158344715107E+04 -0.10206E+00 -0.89850E-02 2586 0.149E-01 0.276E+00
RMM: 5 -0.158327464174E+04 0.17251E+00 -0.39444E-02 2492 0.116E-01 0.244E+00
RMM: 6 -0.158313730796E+04 0.13733E+00 -0.14744E-02 2554 0.670E-02 0.101E+00
RMM: 7 -0.158311387821E+04 0.23430E-01 -0.10181E-02 2540 0.560E-02 0.544E-01
RMM: 8 -0.158312241519E+04 -0.85370E-02 -0.72167E-03 2604 0.437E-02 0.669E-01
RMM: 9 -0.158311240954E+04 0.10006E-01 -0.41244E-03 2556 0.338E-02 0.340E-01
RMM: 10 -0.158310882704E+04 0.35825E-02 -0.21159E-03 2487 0.285E-02 0.219E-01
RMM: 11 -0.158310823415E+04 0.59289E-03 -0.10830E-03 2460 0.214E-02 0.191E-01
RMM: 12 -0.158310783535E+04 0.39880E-03 -0.45650E-04 2435 0.145E-02 0.111E-01
RMM: 13 -0.158310761022E+04 0.22513E-03 -0.17708E-04 2349 0.916E-03 0.581E-02
RMM: 14 -0.158310757651E+04 0.33709E-04 -0.76940E-05 2200 0.537E-03 0.383E-02
RMM: 15 -0.158310756252E+04 0.13987E-04 -0.32846E-05 1658 0.354E-03 0.216E-02
RMM: 16 -0.158310755477E+04 0.77517E-05 -0.14772E-05 1382 0.239E-03
1142 T= 1434. E= -.14731227E+04 F= -.15831076E+04 E0= -.15830930E+04 EK= 0.53209E+02 SP= 0.57E+02 SK= 0.24E-02
Information: wavefunction orthogonal band 1205 0.8851
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158328804509E+04 -0.18048E+00 -0.16310E+00 2420 0.904E-01 0.700E-01
RMM: 2 -0.158336750389E+04 -0.79459E-01 -0.43433E-01 2905 0.338E-01 0.140E+00
RMM: 3 -0.158358558422E+04 -0.21808E+00 -0.73282E-02 2589 0.151E-01 0.318E+00
RMM: 4 -0.158340330817E+04 0.18228E+00 -0.33909E-02 2568 0.103E-01 0.128E+00
RMM: 5 -0.158336343305E+04 0.39875E-01 -0.12929E-02 2515 0.687E-02 0.110E+00
RMM: 6 -0.158335113406E+04 0.12299E-01 -0.64393E-03 2641 0.405E-02 0.915E-01
RMM: 7 -0.158333853506E+04 0.12599E-01 -0.47002E-03 2537 0.392E-02 0.450E-01
RMM: 8 -0.158335173348E+04 -0.13198E-01 -0.49218E-03 2690 0.332E-02 0.577E-01
RMM: 9 -0.158333437305E+04 0.17360E-01 -0.25627E-03 2572 0.276E-02 0.264E-01
RMM: 10 -0.158333422815E+04 0.14489E-03 -0.15348E-03 2537 0.237E-02 0.232E-01
RMM: 11 -0.158333388093E+04 0.34722E-03 -0.81124E-04 2480 0.186E-02 0.140E-01
RMM: 12 -0.158333355701E+04 0.32392E-03 -0.30547E-04 2404 0.118E-02 0.761E-02
RMM: 13 -0.158333347971E+04 0.77300E-04 -0.92971E-05 2304 0.652E-03 0.386E-02
RMM: 14 -0.158333346496E+04 0.14742E-04 -0.37524E-05 1697 0.349E-03 0.299E-02
RMM: 15 -0.158333345625E+04 0.87144E-05 -0.12803E-05 1379 0.228E-03
1143 T= 1443. E= -.14731249E+04 F= -.15833335E+04 E0= -.15833255E+04 EK= 0.53539E+02 SP= 0.57E+02 SK= 0.68E-02
Information: wavefunction orthogonal band 1210 0.8819
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158391273902E+04 -0.57927E+00 -0.14429E+00 2422 0.848E-01 0.629E-01
RMM: 2 -0.158407258653E+04 -0.15985E+00 -0.41444E-01 2922 0.322E-01 0.195E+00
RMM: 3 -0.158403365726E+04 0.38929E-01 -0.63536E-02 2612 0.140E-01 0.206E+00
RMM: 4 -0.158414733613E+04 -0.11368E+00 -0.50168E-02 2599 0.115E-01 0.227E+00
RMM: 5 -0.158418849793E+04 -0.41162E-01 -0.27944E-02 2524 0.916E-02 0.285E+00
RMM: 6 -0.158396376213E+04 0.22474E+00 -0.12453E-02 2487 0.659E-02 0.557E-01
RMM: 7 -0.158396242197E+04 0.13402E-02 -0.67756E-03 2575 0.458E-02 0.485E-01
RMM: 8 -0.158396142670E+04 0.99527E-03 -0.43334E-03 2590 0.328E-02 0.491E-01
RMM: 9 -0.158395648421E+04 0.49425E-02 -0.21413E-03 2495 0.273E-02 0.235E-01
RMM: 10 -0.158395548082E+04 0.10034E-02 -0.13027E-03 2498 0.224E-02 0.179E-01
RMM: 11 -0.158395553954E+04 -0.58722E-04 -0.81976E-04 2526 0.175E-02 0.120E-01
RMM: 12 -0.158395523727E+04 0.30227E-03 -0.40559E-04 2521 0.113E-02 0.108E-01
RMM: 13 -0.158395484279E+04 0.39448E-03 -0.13930E-04 2351 0.765E-03 0.401E-02
RMM: 14 -0.158395481294E+04 0.29851E-04 -0.48205E-05 1884 0.438E-03 0.265E-02
RMM: 15 -0.158395481076E+04 0.21857E-05 -0.21235E-05 1506 0.281E-03
1144 T= 1463. E= -.14731533E+04 F= -.15839548E+04 E0= -.15839545E+04 EK= 0.54290E+02 SP= 0.56E+02 SK= 0.12E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158460078643E+04 -0.64597E+00 -0.14469E+00 2420 0.854E-01 0.661E-01
RMM: 2 -0.158467670972E+04 -0.75923E-01 -0.40234E-01 2923 0.322E-01 0.112E+00
RMM: 3 -0.158491910876E+04 -0.24240E+00 -0.69951E-02 2620 0.145E-01 0.351E+00
RMM: 4 -0.158478478690E+04 0.13432E+00 -0.43380E-02 2498 0.118E-01 0.194E+00
RMM: 5 -0.158479912744E+04 -0.14341E-01 -0.22505E-02 2536 0.850E-02 0.248E+00
RMM: 6 -0.158465951424E+04 0.13961E+00 -0.12092E-02 2517 0.614E-02 0.729E-01
RMM: 7 -0.158464555901E+04 0.13955E-01 -0.56416E-03 2491 0.462E-02 0.433E-01
RMM: 8 -0.158465130663E+04 -0.57476E-02 -0.44693E-03 2608 0.335E-02 0.507E-01
RMM: 9 -0.158464542484E+04 0.58818E-02 -0.28702E-03 2593 0.273E-02 0.290E-01
RMM: 10 -0.158464290426E+04 0.25206E-02 -0.15816E-03 2526 0.236E-02 0.205E-01
RMM: 11 -0.158464249348E+04 0.41077E-03 -0.88862E-04 2499 0.189E-02 0.146E-01
RMM: 12 -0.158464213463E+04 0.35886E-03 -0.39869E-04 2449 0.130E-02 0.101E-01
RMM: 13 -0.158464197562E+04 0.15901E-03 -0.14968E-04 2343 0.822E-03 0.582E-02
RMM: 14 -0.158464192185E+04 0.53769E-04 -0.55947E-05 1997 0.477E-03 0.334E-02
RMM: 15 -0.158464191354E+04 0.83141E-05 -0.23846E-05 1558 0.308E-03
1145 T= 1486. E= -.14731871E+04 F= -.15846419E+04 E0= -.15846481E+04 EK= 0.55137E+02 SP= 0.56E+02 SK= 0.15E-01
Information: wavefunction orthogonal band 1206 0.8847
Information: wavefunction orthogonal band 1208 0.8994
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158500450826E+04 -0.36259E+00 -0.15716E+00 2420 0.895E-01 0.672E-01
RMM: 2 -0.158505428429E+04 -0.49776E-01 -0.40084E-01 2932 0.332E-01 0.597E-01
RMM: 3 -0.158583255912E+04 -0.77827E+00 -0.96572E-02 2622 0.162E-01 0.529E+00
RMM: 4 -0.158519688100E+04 0.63568E+00 -0.53413E-02 2485 0.135E-01 0.226E+00
RMM: 5 -0.158508622646E+04 0.11065E+00 -0.22303E-02 2480 0.947E-02 0.131E+00
RMM: 6 -0.158506359170E+04 0.22635E-01 -0.10762E-02 2677 0.502E-02 0.801E-01
RMM: 7 -0.158504879694E+04 0.14795E-01 -0.47667E-03 2485 0.414E-02 0.458E-01
RMM: 8 -0.158504714574E+04 0.16512E-02 -0.21764E-03 2450 0.306E-02 0.280E-01
RMM: 9 -0.158504768880E+04 -0.54305E-03 -0.14976E-03 2495 0.244E-02 0.278E-01
RMM: 10 -0.158505234803E+04 -0.46592E-02 -0.21985E-03 2712 0.229E-02 0.391E-01
RMM: 11 -0.158504655994E+04 0.57881E-02 -0.14303E-03 2626 0.208E-02 0.150E-01
RMM: 12 -0.158504614226E+04 0.41768E-03 -0.44289E-04 2448 0.136E-02 0.802E-02
RMM: 13 -0.158504603223E+04 0.11004E-03 -0.13691E-04 2329 0.765E-03 0.493E-02
RMM: 14 -0.158504598994E+04 0.42281E-04 -0.54391E-05 1924 0.421E-03 0.310E-02
RMM: 15 -0.158504598531E+04 0.46353E-05 -0.20247E-05 1490 0.281E-03
1146 T= 1503. E= -.14731890E+04 F= -.15850460E+04 E0= -.15850546E+04 EK= 0.55748E+02 SP= 0.56E+02 SK= 0.16E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158506048287E+04 -0.14493E-01 -0.16861E+00 2421 0.917E-01 0.652E-01
RMM: 2 -0.158513013972E+04 -0.69657E-01 -0.45077E-01 2937 0.345E-01 0.705E-01
RMM: 3 -0.158560657374E+04 -0.47643E+00 -0.85607E-02 2625 0.156E-01 0.436E+00
RMM: 4 -0.158527226691E+04 0.33431E+00 -0.51524E-02 2504 0.129E-01 0.220E+00
RMM: 5 -0.158516030374E+04 0.11196E+00 -0.21554E-02 2470 0.931E-02 0.135E+00
RMM: 6 -0.158512553948E+04 0.34764E-01 -0.95096E-03 2671 0.490E-02 0.879E-01
RMM: 7 -0.158511393719E+04 0.11602E-01 -0.67349E-03 2564 0.433E-02 0.436E-01
RMM: 8 -0.158512074057E+04 -0.68034E-02 -0.47221E-03 2584 0.358E-02 0.661E-01
RMM: 9 -0.158510911179E+04 0.11629E-01 -0.26083E-03 2527 0.296E-02 0.289E-01
RMM: 10 -0.158510815442E+04 0.95737E-03 -0.16506E-03 2516 0.256E-02 0.218E-01
RMM: 11 -0.158510775053E+04 0.40388E-03 -0.82967E-04 2458 0.196E-02 0.146E-01
RMM: 12 -0.158510751497E+04 0.23556E-03 -0.33212E-04 2410 0.126E-02 0.866E-02
RMM: 13 -0.158510742862E+04 0.86356E-04 -0.11442E-04 2316 0.727E-03 0.498E-02
RMM: 14 -0.158510741075E+04 0.17867E-04 -0.46831E-05 1830 0.419E-03 0.294E-02
RMM: 15 -0.158510740234E+04 0.84127E-05 -0.21875E-05 1503 0.281E-03
1147 T= 1510. E= -.14731857E+04 F= -.15851074E+04 E0= -.15851132E+04 EK= 0.56020E+02 SP= 0.56E+02 SK= 0.15E-01
Information: wavefunction orthogonal band 1210 0.8957
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158484698986E+04 0.26042E+00 -0.16093E+00 2421 0.885E-01 0.617E-01
RMM: 2 -0.158490641513E+04 -0.59425E-01 -0.45202E-01 2947 0.339E-01 0.936E-01
RMM: 3 -0.158526381909E+04 -0.35740E+00 -0.79024E-02 2591 0.157E-01 0.388E+00
RMM: 4 -0.158505084976E+04 0.21297E+00 -0.49618E-02 2615 0.115E-01 0.234E+00
RMM: 5 -0.158499351556E+04 0.57334E-01 -0.21144E-02 2521 0.879E-02 0.200E+00
RMM: 6 -0.158492319490E+04 0.70321E-01 -0.10022E-02 2531 0.560E-02 0.998E-01
RMM: 7 -0.158490549206E+04 0.17703E-01 -0.75259E-03 2583 0.467E-02 0.501E-01
RMM: 8 -0.158489923873E+04 0.62533E-02 -0.41136E-03 2574 0.328E-02 0.452E-01
RMM: 9 -0.158489485690E+04 0.43818E-02 -0.20094E-03 2484 0.280E-02 0.256E-01
RMM: 10 -0.158489456736E+04 0.28954E-03 -0.10975E-03 2468 0.221E-02 0.216E-01
RMM: 11 -0.158489431500E+04 0.25236E-03 -0.79149E-04 2482 0.185E-02 0.156E-01
RMM: 12 -0.158489403157E+04 0.28342E-03 -0.34768E-04 2431 0.130E-02 0.837E-02
RMM: 13 -0.158489395335E+04 0.78223E-04 -0.11955E-04 2319 0.735E-03 0.539E-02
RMM: 14 -0.158489392561E+04 0.27744E-04 -0.47695E-05 1807 0.413E-03 0.299E-02
RMM: 15 -0.158489391474E+04 0.10866E-04 -0.19668E-05 1456 0.270E-03 0.184E-02
RMM: 16 -0.158489391193E+04 0.28091E-05 -0.89328E-06 1371 0.188E-03
1148 T= 1510. E= -.14731905E+04 F= -.15848939E+04 E0= -.15848966E+04 EK= 0.56000E+02 SP= 0.56E+02 SK= 0.14E-01
Information: wavefunction orthogonal band 1202 0.8686
Information: wavefunction orthogonal band 1207 0.8989
Information: wavefunction orthogonal band 1208 0.8974
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158442238607E+04 0.47153E+00 -0.15950E+00 2421 0.901E-01 0.648E-01
RMM: 2 -0.158454700883E+04 -0.12462E+00 -0.41466E-01 2914 0.337E-01 0.162E+00
RMM: 3 -0.158459895490E+04 -0.51946E-01 -0.65157E-02 2620 0.143E-01 0.259E+00
RMM: 4 -0.158464940184E+04 -0.50447E-01 -0.50266E-02 2588 0.118E-01 0.202E+00
RMM: 5 -0.158453376801E+04 0.11563E+00 -0.19146E-02 2455 0.831E-02 0.163E+00
RMM: 6 -0.158447499102E+04 0.58777E-01 -0.82459E-03 2606 0.487E-02 0.724E-01
RMM: 7 -0.158446745494E+04 0.75361E-02 -0.45185E-03 2495 0.410E-02 0.398E-01
RMM: 8 -0.158447491910E+04 -0.74642E-02 -0.40784E-03 2602 0.338E-02 0.607E-01
RMM: 9 -0.158446735909E+04 0.75600E-02 -0.27814E-03 2570 0.290E-02 0.316E-01
RMM: 10 -0.158446503083E+04 0.23283E-02 -0.15684E-03 2508 0.250E-02 0.188E-01
RMM: 11 -0.158446478718E+04 0.24365E-03 -0.73390E-04 2436 0.182E-02 0.139E-01
RMM: 12 -0.158446459241E+04 0.19477E-03 -0.28294E-04 2406 0.114E-02 0.775E-02
RMM: 13 -0.158446448051E+04 0.11190E-03 -0.10640E-04 2363 0.646E-03 0.381E-02
RMM: 14 -0.158446446019E+04 0.20317E-04 -0.36520E-05 1694 0.376E-03 0.214E-02
RMM: 15 -0.158446445350E+04 0.66935E-05 -0.16497E-05 1417 0.245E-03
1149 T= 1503. E= -.14731786E+04 F= -.15844645E+04 E0= -.15844673E+04 EK= 0.55773E+02 SP= 0.56E+02 SK= 0.13E-01
Information: wavefunction orthogonal band 1209 0.8788
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158396443344E+04 0.50003E+00 -0.15890E+00 2420 0.919E-01 0.701E-01
RMM: 2 -0.158404428939E+04 -0.79856E-01 -0.37797E-01 2885 0.333E-01 0.916E-01
RMM: 3 -0.158445099640E+04 -0.40671E+00 -0.79713E-02 2622 0.152E-01 0.420E+00
RMM: 4 -0.158421014036E+04 0.24086E+00 -0.60280E-02 2513 0.135E-01 0.243E+00
RMM: 5 -0.158411580704E+04 0.94333E-01 -0.26165E-02 2472 0.100E-01 0.218E+00
RMM: 6 -0.158402103951E+04 0.94768E-01 -0.10531E-02 2560 0.575E-02 0.849E-01
RMM: 7 -0.158400815557E+04 0.12884E-01 -0.71950E-03 2571 0.461E-02 0.426E-01
RMM: 8 -0.158401849818E+04 -0.10343E-01 -0.53324E-03 2569 0.377E-02 0.709E-01
RMM: 9 -0.158400379736E+04 0.14701E-01 -0.27340E-03 2509 0.307E-02 0.254E-01
RMM: 10 -0.158400324732E+04 0.55005E-03 -0.15921E-03 2506 0.247E-02 0.203E-01
RMM: 11 -0.158400339768E+04 -0.15037E-03 -0.11266E-03 2539 0.206E-02 0.199E-01
RMM: 12 -0.158400260567E+04 0.79201E-03 -0.45889E-04 2436 0.147E-02 0.940E-02
RMM: 13 -0.158400251728E+04 0.88393E-04 -0.16016E-04 2343 0.857E-03 0.531E-02
RMM: 14 -0.158400249736E+04 0.19922E-04 -0.62465E-05 2068 0.497E-03 0.363E-02
RMM: 15 -0.158400248909E+04 0.82721E-05 -0.30479E-05 1627 0.331E-03
1150 T= 1497. E= -.14731519E+04 F= -.15840025E+04 E0= -.15840069E+04 EK= 0.55523E+02 SP= 0.55E+02 SK= 0.13E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158383676601E+04 0.16573E+00 -0.15609E+00 2421 0.913E-01 0.678E-01
RMM: 2 -0.158387514506E+04 -0.38379E-01 -0.37589E-01 2899 0.327E-01 0.484E-01
RMM: 3 -0.158496539252E+04 -0.10902E+01 -0.97289E-02 2610 0.165E-01 0.627E+00
RMM: 4 -0.158391615550E+04 0.10492E+01 -0.45972E-02 2456 0.128E-01 0.164E+00
RMM: 5 -0.158391638238E+04 -0.22688E-03 -0.22319E-02 2543 0.909E-02 0.162E+00
RMM: 6 -0.158394300403E+04 -0.26622E-01 -0.11650E-02 2584 0.550E-02 0.153E+00
RMM: 7 -0.158388215413E+04 0.60850E-01 -0.69735E-03 2530 0.479E-02 0.492E-01
RMM: 8 -0.158389683598E+04 -0.14682E-01 -0.57174E-03 2602 0.388E-02 0.717E-01
RMM: 9 -0.158387656338E+04 0.20273E-01 -0.30734E-03 2550 0.300E-02 0.278E-01
RMM: 10 -0.158387584278E+04 0.72060E-03 -0.14657E-03 2488 0.241E-02 0.233E-01
RMM: 11 -0.158387553665E+04 0.30612E-03 -0.90158E-04 2470 0.198E-02 0.151E-01
RMM: 12 -0.158387531366E+04 0.22299E-03 -0.49165E-04 2442 0.150E-02 0.952E-02
RMM: 13 -0.158387523848E+04 0.75184E-04 -0.17065E-04 2374 0.898E-03 0.564E-02
RMM: 14 -0.158387519443E+04 0.44050E-04 -0.89141E-05 2255 0.521E-03 0.400E-02
RMM: 15 -0.158387515675E+04 0.37679E-04 -0.27463E-05 1629 0.323E-03 0.224E-02
RMM: 16 -0.158387514937E+04 0.73767E-05 -0.11223E-05 1372 0.220E-03
1151 T= 1499. E= -.14731186E+04 F= -.15838751E+04 E0= -.15838773E+04 EK= 0.55617E+02 SP= 0.55E+02 SK= 0.13E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158438597973E+04 -0.51082E+00 -0.15360E+00 2420 0.904E-01 0.712E-01
RMM: 2 -0.158450733177E+04 -0.12135E+00 -0.39179E-01 2904 0.324E-01 0.165E+00
RMM: 3 -0.158465712985E+04 -0.14980E+00 -0.71523E-02 2586 0.148E-01 0.307E+00
RMM: 4 -0.158462335016E+04 0.33780E-01 -0.62035E-02 2551 0.131E-01 0.287E+00
RMM: 5 -0.158446593400E+04 0.15742E+00 -0.24949E-02 2468 0.989E-02 0.127E+00
RMM: 6 -0.158448659910E+04 -0.20665E-01 -0.11510E-02 2636 0.544E-02 0.157E+00
RMM: 7 -0.158443075963E+04 0.55839E-01 -0.76712E-03 2532 0.497E-02 0.459E-01
RMM: 8 -0.158443670763E+04 -0.59480E-02 -0.46182E-03 2548 0.365E-02 0.638E-01
RMM: 9 -0.158442643289E+04 0.10275E-01 -0.26893E-03 2514 0.299E-02 0.260E-01
RMM: 10 -0.158442571472E+04 0.71817E-03 -0.14050E-03 2476 0.239E-02 0.182E-01
RMM: 11 -0.158442536287E+04 0.35186E-03 -0.73955E-04 2447 0.185E-02 0.134E-01
RMM: 12 -0.158442527602E+04 0.86843E-04 -0.35588E-04 2430 0.128E-02 0.116E-01
RMM: 13 -0.158442512576E+04 0.15027E-03 -0.14083E-04 2334 0.817E-03 0.509E-02
RMM: 14 -0.158442508678E+04 0.38980E-04 -0.55545E-05 2002 0.477E-03 0.292E-02
RMM: 15 -0.158442508522E+04 0.15597E-05 -0.29100E-05 1607 0.313E-03
1152 T= 1519. E= -.14731236E+04 F= -.15844251E+04 E0= -.15844216E+04 EK= 0.56353E+02 SP= 0.55E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 1209 0.8628
Information: wavefunction orthogonal band 1210 0.8879
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158551313519E+04 -0.10880E+01 -0.13684E+00 2420 0.865E-01 0.740E-01
RMM: 2 -0.158564183094E+04 -0.12870E+00 -0.35360E-01 2901 0.307E-01 0.197E+00
RMM: 3 -0.158574626388E+04 -0.10443E+00 -0.65600E-02 2547 0.144E-01 0.304E+00
RMM: 4 -0.158574408984E+04 0.21740E-02 -0.50440E-02 2521 0.128E-01 0.333E+00
RMM: 5 -0.158587871643E+04 -0.13463E+00 -0.34507E-02 2536 0.101E-01 0.330E+00
RMM: 6 -0.158556425863E+04 0.31446E+00 -0.15029E-02 2506 0.736E-02 0.676E-01
RMM: 7 -0.158555807703E+04 0.61816E-02 -0.76571E-03 2550 0.496E-02 0.416E-01
RMM: 8 -0.158556487003E+04 -0.67930E-02 -0.55553E-03 2572 0.359E-02 0.686E-01
RMM: 9 -0.158554963447E+04 0.15236E-01 -0.33181E-03 2539 0.324E-02 0.253E-01
RMM: 10 -0.158554901068E+04 0.62379E-03 -0.12781E-03 2483 0.222E-02 0.196E-01
RMM: 11 -0.158554878675E+04 0.22394E-03 -0.83553E-04 2490 0.181E-02 0.170E-01
RMM: 12 -0.158554840936E+04 0.37739E-03 -0.46745E-04 2469 0.140E-02 0.102E-01
RMM: 13 -0.158554821483E+04 0.19452E-03 -0.15669E-04 2330 0.862E-03 0.560E-02
RMM: 14 -0.158554816857E+04 0.46261E-04 -0.60135E-05 2037 0.501E-03 0.361E-02
RMM: 15 -0.158554815836E+04 0.10216E-04 -0.24467E-05 1564 0.310E-03 0.238E-02
RMM: 16 -0.158554815632E+04 0.20430E-05 -0.10055E-05 1373 0.204E-03
1153 T= 1553. E= -.14731764E+04 F= -.15855482E+04 E0= -.15855408E+04 EK= 0.57599E+02 SP= 0.55E+02 SK= 0.80E-02
Information: wavefunction orthogonal band 1203 0.8942
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158656927386E+04 -0.10211E+01 -0.13438E+00 2422 0.853E-01 0.679E-01
RMM: 2 -0.158662532529E+04 -0.56051E-01 -0.34569E-01 2908 0.304E-01 0.949E-01
RMM: 3 -0.158712357428E+04 -0.49825E+00 -0.68993E-02 2589 0.144E-01 0.466E+00
RMM: 4 -0.158665401353E+04 0.46956E+00 -0.33008E-02 2454 0.111E-01 0.129E+00
RMM: 5 -0.158672700514E+04 -0.72992E-01 -0.16327E-02 2548 0.726E-02 0.223E+00
RMM: 6 -0.158661178120E+04 0.11522E+00 -0.78134E-03 2497 0.507E-02 0.644E-01
RMM: 7 -0.158661222852E+04 -0.44732E-03 -0.60931E-03 2571 0.427E-02 0.518E-01
RMM: 8 -0.158661511572E+04 -0.28872E-02 -0.39142E-03 2575 0.323E-02 0.507E-01
RMM: 9 -0.158660771134E+04 0.74044E-02 -0.25663E-03 2591 0.249E-02 0.300E-01
RMM: 10 -0.158660510206E+04 0.26093E-02 -0.13930E-03 2507 0.227E-02 0.192E-01
RMM: 11 -0.158660488766E+04 0.21440E-03 -0.93766E-04 2529 0.189E-02 0.181E-01
RMM: 12 -0.158660453185E+04 0.35581E-03 -0.48102E-04 2473 0.144E-02 0.940E-02
RMM: 13 -0.158660437017E+04 0.16168E-03 -0.16635E-04 2368 0.864E-03 0.616E-02
RMM: 14 -0.158660430162E+04 0.68547E-04 -0.54775E-05 2011 0.472E-03 0.308E-02
RMM: 15 -0.158660429515E+04 0.64669E-05 -0.21173E-05 1497 0.289E-03
1154 T= 1583. E= -.14732224E+04 F= -.15866043E+04 E0= -.15865951E+04 EK= 0.58738E+02 SP= 0.55E+02 SK= 0.27E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158686921430E+04 -0.26491E+00 -0.14103E+00 2420 0.871E-01 0.692E-01
RMM: 2 -0.158718481040E+04 -0.31560E+00 -0.37657E-01 2875 0.321E-01 0.291E+00
RMM: 3 -0.158697763222E+04 0.20718E+00 -0.68175E-02 2561 0.148E-01 0.190E+00
RMM: 4 -0.158736012438E+04 -0.38249E+00 -0.77364E-02 2647 0.125E-01 0.268E+00
RMM: 5 -0.158723053791E+04 0.12959E+00 -0.40610E-02 2542 0.104E-01 0.434E+00
RMM: 6 -0.158691317682E+04 0.31736E+00 -0.26669E-02 2556 0.946E-02 0.652E-01
RMM: 7 -0.158691146845E+04 0.17084E-02 -0.11406E-02 2587 0.591E-02 0.514E-01
RMM: 8 -0.158692154342E+04 -0.10075E-01 -0.63098E-03 2563 0.397E-02 0.691E-01
RMM: 9 -0.158690755714E+04 0.13986E-01 -0.29754E-03 2488 0.311E-02 0.289E-01
RMM: 10 -0.158690635688E+04 0.12003E-02 -0.15563E-03 2485 0.244E-02 0.258E-01
RMM: 11 -0.158690568907E+04 0.66781E-03 -0.89379E-04 2470 0.194E-02 0.136E-01
RMM: 12 -0.158690556211E+04 0.12697E-03 -0.39215E-04 2437 0.134E-02 0.105E-01
RMM: 13 -0.158690540815E+04 0.15396E-03 -0.17567E-04 2379 0.892E-03 0.677E-02
RMM: 14 -0.158690534696E+04 0.61190E-04 -0.87471E-05 2294 0.595E-03 0.484E-02
RMM: 15 -0.158690532852E+04 0.18443E-04 -0.39074E-05 1747 0.398E-03 0.274E-02
RMM: 16 -0.158690531879E+04 0.97253E-05 -0.21170E-05 1493 0.272E-03
1155 T= 1592. E= -.14732349E+04 F= -.15869053E+04 E0= -.15868925E+04 EK= 0.59077E+02 SP= 0.55E+02 SK= 0.10E-04
Information: wavefunction orthogonal band 1208 0.8952
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158614175386E+04 0.76357E+00 -0.14892E+00 2420 0.885E-01 0.684E-01
RMM: 2 -0.158651428984E+04 -0.37254E+00 -0.39304E-01 2873 0.332E-01 0.313E+00
RMM: 3 -0.158624249971E+04 0.27179E+00 -0.71380E-02 2552 0.152E-01 0.187E+00
RMM: 4 -0.158652387491E+04 -0.28138E+00 -0.71715E-02 2626 0.126E-01 0.240E+00
RMM: 5 -0.158659554890E+04 -0.71674E-01 -0.40310E-02 2538 0.102E-01 0.463E+00
RMM: 6 -0.158618640110E+04 0.40915E+00 -0.25284E-02 2534 0.926E-02 0.722E-01
RMM: 7 -0.158619182772E+04 -0.54266E-02 -0.99470E-03 2537 0.608E-02 0.616E-01
RMM: 8 -0.158619023510E+04 0.15926E-02 -0.53877E-03 2520 0.387E-02 0.681E-01
RMM: 9 -0.158618089660E+04 0.93385E-02 -0.24551E-03 2466 0.310E-02 0.240E-01
RMM: 10 -0.158618069684E+04 0.19976E-03 -0.14758E-03 2465 0.245E-02 0.235E-01
RMM: 11 -0.158618048906E+04 0.20778E-03 -0.82405E-04 2464 0.190E-02 0.177E-01
RMM: 12 -0.158618010675E+04 0.38231E-03 -0.38348E-04 2428 0.133E-02 0.935E-02
RMM: 13 -0.158618011880E+04 -0.12055E-04 -0.19628E-04 2416 0.883E-03 0.789E-02
RMM: 14 -0.158617997524E+04 0.14356E-03 -0.85836E-05 2268 0.571E-03 0.409E-02
RMM: 15 -0.158617995355E+04 0.21686E-04 -0.39674E-05 1727 0.375E-03 0.306E-02
RMM: 16 -0.158617994201E+04 0.11544E-04 -0.17915E-05 1436 0.257E-03 0.198E-02
RMM: 17 -0.158617993420E+04 0.78118E-05 -0.86320E-06 1373 0.183E-03
1156 T= 1573. E= -.14732041E+04 F= -.15861799E+04 E0= -.15861625E+04 EK= 0.58344E+02 SP= 0.55E+02 SK= 0.18E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158471303747E+04 0.14669E+01 -0.15746E+00 2420 0.898E-01 0.663E-01
RMM: 2 -0.158477318802E+04 -0.60151E-01 -0.41330E-01 2906 0.339E-01 0.111E+00
RMM: 3 -0.158523459448E+04 -0.46141E+00 -0.79741E-02 2541 0.160E-01 0.468E+00
RMM: 4 -0.158496537047E+04 0.26922E+00 -0.56838E-02 2629 0.117E-01 0.211E+00
RMM: 5 -0.158491401664E+04 0.51354E-01 -0.26409E-02 2500 0.946E-02 0.265E+00
RMM: 6 -0.158477587702E+04 0.13814E+00 -0.11440E-02 2506 0.616E-02 0.918E-01
RMM: 7 -0.158475922182E+04 0.16655E-01 -0.83960E-03 2593 0.494E-02 0.373E-01
RMM: 8 -0.158477786254E+04 -0.18641E-01 -0.55523E-03 2595 0.366E-02 0.637E-01
RMM: 9 -0.158475847816E+04 0.19384E-01 -0.28277E-03 2530 0.282E-02 0.331E-01
RMM: 10 -0.158475663618E+04 0.18420E-02 -0.14184E-03 2482 0.239E-02 0.206E-01
RMM: 11 -0.158475681560E+04 -0.17941E-03 -0.10197E-03 2546 0.188E-02 0.190E-01
RMM: 12 -0.158475623821E+04 0.57738E-03 -0.55472E-04 2497 0.147E-02 0.102E-01
RMM: 13 -0.158475614826E+04 0.89955E-04 -0.20702E-04 2377 0.932E-03 0.732E-02
RMM: 14 -0.158475601541E+04 0.13285E-03 -0.81329E-05 2219 0.553E-03 0.479E-02
RMM: 15 -0.158475598048E+04 0.34934E-04 -0.26611E-05 1615 0.331E-03 0.272E-02
RMM: 16 -0.158475597616E+04 0.43180E-05 -0.11123E-05 1372 0.212E-03
1157 T= 1533. E= -.14731527E+04 F= -.15847560E+04 E0= -.15847366E+04 EK= 0.56864E+02 SP= 0.55E+02 SK= 0.51E-02
Information: wavefunction orthogonal band 1209 0.8754
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158329431757E+04 0.14617E+01 -0.15485E+00 2420 0.890E-01 0.631E-01
RMM: 2 -0.158335631179E+04 -0.61994E-01 -0.41708E-01 2919 0.335E-01 0.806E-01
RMM: 3 -0.158377673479E+04 -0.42042E+00 -0.76097E-02 2610 0.149E-01 0.397E+00
RMM: 4 -0.158348786365E+04 0.28887E+00 -0.44882E-02 2481 0.119E-01 0.255E+00
RMM: 5 -0.158346134731E+04 0.26516E-01 -0.23119E-02 2500 0.917E-02 0.231E+00
RMM: 6 -0.158335269317E+04 0.10865E+00 -0.83230E-03 2489 0.526E-02 0.792E-01
RMM: 7 -0.158334732023E+04 0.53729E-02 -0.61225E-03 2537 0.452E-02 0.587E-01
RMM: 8 -0.158334758897E+04 -0.26874E-03 -0.51274E-03 2611 0.364E-02 0.541E-01
RMM: 9 -0.158333917947E+04 0.84095E-02 -0.24402E-03 2519 0.282E-02 0.275E-01
RMM: 10 -0.158333881503E+04 0.36444E-03 -0.12643E-03 2478 0.227E-02 0.246E-01
RMM: 11 -0.158333819624E+04 0.61879E-03 -0.86380E-04 2489 0.191E-02 0.167E-01
RMM: 12 -0.158333785971E+04 0.33652E-03 -0.36184E-04 2420 0.131E-02 0.953E-02
RMM: 13 -0.158333776475E+04 0.94959E-04 -0.12109E-04 2313 0.749E-03 0.540E-02
RMM: 14 -0.158333773000E+04 0.34757E-04 -0.47189E-05 1801 0.419E-03 0.255E-02
RMM: 15 -0.158333772670E+04 0.32997E-05 -0.15818E-05 1401 0.251E-03
1158 T= 1492. E= -.14731029E+04 F= -.15833377E+04 E0= -.15833205E+04 EK= 0.55361E+02 SP= 0.55E+02 SK= 0.62E-02
Information: wavefunction orthogonal band 1200 0.8811
Information: wavefunction orthogonal band 1206 0.8788
Information: wavefunction orthogonal band 1207 0.8907
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158254525252E+04 0.79248E+00 -0.13836E+00 2421 0.837E-01 0.590E-01
RMM: 2 -0.158271238475E+04 -0.16713E+00 -0.38330E-01 2915 0.315E-01 0.215E+00
RMM: 3 -0.158263717678E+04 0.75208E-01 -0.57423E-02 2604 0.135E-01 0.169E+00
RMM: 4 -0.158272780415E+04 -0.90627E-01 -0.40434E-02 2621 0.105E-01 0.171E+00
RMM: 5 -0.158284443554E+04 -0.11663E+00 -0.24901E-02 2522 0.812E-02 0.334E+00
RMM: 6 -0.158259957952E+04 0.24486E+00 -0.14884E-02 2533 0.685E-02 0.754E-01
RMM: 7 -0.158258755309E+04 0.12026E-01 -0.61537E-03 2529 0.471E-02 0.299E-01
RMM: 8 -0.158260215571E+04 -0.14603E-01 -0.50987E-03 2582 0.351E-02 0.731E-01
RMM: 9 -0.158258608081E+04 0.16075E-01 -0.31174E-03 2547 0.311E-02 0.298E-01
RMM: 10 -0.158258486678E+04 0.12140E-02 -0.12435E-03 2464 0.232E-02 0.206E-01
RMM: 11 -0.158258498157E+04 -0.11479E-03 -0.79641E-04 2495 0.177E-02 0.158E-01
RMM: 12 -0.158258454437E+04 0.43720E-03 -0.34587E-04 2431 0.124E-02 0.792E-02
RMM: 13 -0.158258448527E+04 0.59103E-04 -0.11286E-04 2310 0.714E-03 0.446E-02
RMM: 14 -0.158258442754E+04 0.57728E-04 -0.41206E-05 1731 0.370E-03 0.263E-02
RMM: 15 -0.158258441442E+04 0.13122E-04 -0.14634E-05 1388 0.246E-03 0.180E-02
RMM: 16 -0.158258441068E+04 0.37394E-05 -0.65867E-06 1360 0.161E-03
1159 T= 1469. E= -.14730879E+04 F= -.15825844E+04 E0= -.15825709E+04 EK= 0.54498E+02 SP= 0.55E+02 SK= 0.46E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158262909037E+04 -0.44676E-01 -0.12849E+00 2421 0.790E-01 0.549E-01
RMM: 2 -0.158278276336E+04 -0.15367E+00 -0.37601E-01 2922 0.302E-01 0.206E+00
RMM: 3 -0.158271598701E+04 0.66776E-01 -0.53138E-02 2616 0.130E-01 0.154E+00
RMM: 4 -0.158279944873E+04 -0.83462E-01 -0.36574E-02 2612 0.981E-02 0.158E+00
RMM: 5 -0.158279100892E+04 0.84398E-02 -0.16410E-02 2476 0.702E-02 0.225E+00
RMM: 6 -0.158267075168E+04 0.12026E+00 -0.67842E-03 2491 0.480E-02 0.512E-01
RMM: 7 -0.158267534045E+04 -0.45888E-02 -0.46112E-03 2572 0.382E-02 0.449E-01
RMM: 8 -0.158267176489E+04 0.35756E-02 -0.27796E-03 2532 0.277E-02 0.464E-01
RMM: 9 -0.158266858393E+04 0.31810E-02 -0.15090E-03 2503 0.238E-02 0.194E-01
RMM: 10 -0.158266857192E+04 0.12005E-04 -0.98352E-04 2534 0.185E-02 0.170E-01
RMM: 11 -0.158266816415E+04 0.40777E-03 -0.54118E-04 2487 0.148E-02 0.134E-01
RMM: 12 -0.158266791246E+04 0.25169E-03 -0.21483E-04 2373 0.998E-03 0.632E-02
RMM: 13 -0.158266788050E+04 0.31963E-04 -0.78432E-05 2244 0.581E-03 0.394E-02
RMM: 14 -0.158266786109E+04 0.19406E-04 -0.32510E-05 1663 0.338E-03 0.225E-02
RMM: 15 -0.158266785279E+04 0.83034E-05 -0.11637E-05 1372 0.211E-03
1160 T= 1468. E= -.14731164E+04 F= -.15826679E+04 E0= -.15826580E+04 EK= 0.54457E+02 SP= 0.55E+02 SK= 0.25E-02
Information: wavefunction orthogonal band 1210 0.8868
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158314364248E+04 -0.47578E+00 -0.12424E+00 2420 0.783E-01 0.589E-01
RMM: 2 -0.158318500193E+04 -0.41359E-01 -0.35327E-01 2932 0.297E-01 0.599E-01
RMM: 3 -0.158376332671E+04 -0.57832E+00 -0.71320E-02 2572 0.144E-01 0.473E+00
RMM: 4 -0.158329343673E+04 0.46989E+00 -0.42117E-02 2477 0.118E-01 0.212E+00
RMM: 5 -0.158324469596E+04 0.48741E-01 -0.19209E-02 2518 0.847E-02 0.143E+00
RMM: 6 -0.158320564807E+04 0.39048E-01 -0.78710E-03 2543 0.478E-02 0.118E+00
RMM: 7 -0.158318672776E+04 0.18920E-01 -0.54476E-03 2524 0.421E-02 0.488E-01
RMM: 8 -0.158319073428E+04 -0.40065E-02 -0.42194E-03 2617 0.319E-02 0.478E-01
RMM: 9 -0.158318125970E+04 0.94746E-02 -0.20032E-03 2521 0.251E-02 0.254E-01
RMM: 10 -0.158318073363E+04 0.52607E-03 -0.82090E-04 2456 0.188E-02 0.196E-01
RMM: 11 -0.158318067459E+04 0.59035E-04 -0.69926E-04 2523 0.166E-02 0.161E-01
RMM: 12 -0.158318037248E+04 0.30211E-03 -0.35864E-04 2451 0.130E-02 0.821E-02
RMM: 13 -0.158318029327E+04 0.79216E-04 -0.11800E-04 2316 0.741E-03 0.424E-02
RMM: 14 -0.158318028772E+04 0.55476E-05 -0.41215E-05 1741 0.395E-03
1161 T= 1479. E= -.14731593E+04 F= -.15831803E+04 E0= -.15831745E+04 EK= 0.54859E+02 SP= 0.55E+02 SK= 0.13E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158342229256E+04 -0.24200E+00 -0.13077E+00 2420 0.802E-01 0.645E-01
RMM: 2 -0.158355472582E+04 -0.13243E+00 -0.38103E-01 2918 0.311E-01 0.179E+00
RMM: 3 -0.158355263936E+04 0.20865E-02 -0.55972E-02 2619 0.133E-01 0.201E+00
RMM: 4 -0.158364054018E+04 -0.87901E-01 -0.43980E-02 2502 0.115E-01 0.305E+00
RMM: 5 -0.158366349965E+04 -0.22959E-01 -0.26273E-02 2531 0.901E-02 0.257E+00
RMM: 6 -0.158347645133E+04 0.18705E+00 -0.12787E-02 2490 0.672E-02 0.669E-01
RMM: 7 -0.158346889543E+04 0.75559E-02 -0.53867E-03 2519 0.443E-02 0.446E-01
RMM: 8 -0.158346728933E+04 0.16061E-02 -0.35561E-03 2535 0.314E-02 0.521E-01
RMM: 9 -0.158346183294E+04 0.54564E-02 -0.15210E-03 2442 0.250E-02 0.208E-01
RMM: 10 -0.158346170784E+04 0.12510E-03 -0.95169E-04 2464 0.198E-02 0.179E-01
RMM: 11 -0.158346174946E+04 -0.41621E-04 -0.65024E-04 2495 0.160E-02 0.156E-01
RMM: 12 -0.158346137814E+04 0.37132E-03 -0.31335E-04 2439 0.117E-02 0.675E-02
RMM: 13 -0.158346130552E+04 0.72625E-04 -0.12828E-04 2412 0.650E-03 0.474E-02
RMM: 14 -0.158346123936E+04 0.66158E-04 -0.44153E-05 1774 0.403E-03 0.205E-02
RMM: 15 -0.158346123358E+04 0.57766E-05 -0.19351E-05 1456 0.267E-03
1162 T= 1484. E= -.14731886E+04 F= -.15834612E+04 E0= -.15834630E+04 EK= 0.55062E+02 SP= 0.55E+02 SK= 0.65E-03
Information: wavefunction orthogonal band 1208 0.8889
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158301869844E+04 0.44254E+00 -0.14115E+00 2421 0.831E-01 0.602E-01
RMM: 2 -0.158327673426E+04 -0.25804E+00 -0.40639E-01 2889 0.329E-01 0.278E+00
RMM: 3 -0.158308300574E+04 0.19373E+00 -0.61802E-02 2614 0.140E-01 0.114E+00
RMM: 4 -0.158321509639E+04 -0.13209E+00 -0.42519E-02 2536 0.112E-01 0.314E+00
RMM: 5 -0.158324763197E+04 -0.32536E-01 -0.26692E-02 2535 0.890E-02 0.242E+00
RMM: 6 -0.158307001579E+04 0.17762E+00 -0.11853E-02 2483 0.653E-02 0.571E-01
RMM: 7 -0.158306430319E+04 0.57126E-02 -0.45390E-03 2503 0.415E-02 0.441E-01
RMM: 8 -0.158306869011E+04 -0.43869E-02 -0.41436E-03 2597 0.319E-02 0.537E-01
RMM: 9 -0.158306094499E+04 0.77451E-02 -0.20460E-03 2509 0.264E-02 0.247E-01
RMM: 10 -0.158306008081E+04 0.86417E-03 -0.11750E-03 2496 0.213E-02 0.183E-01
RMM: 11 -0.158306005872E+04 0.22095E-04 -0.76102E-04 2500 0.167E-02 0.147E-01
RMM: 12 -0.158305950959E+04 0.54912E-03 -0.32835E-04 2445 0.114E-02 0.881E-02
RMM: 13 -0.158305935622E+04 0.15337E-03 -0.11233E-04 2321 0.688E-03 0.359E-02
RMM: 14 -0.158305935303E+04 0.31880E-05 -0.46623E-05 1786 0.383E-03
1163 T= 1473. E= -.14731739E+04 F= -.15830594E+04 E0= -.15830711E+04 EK= 0.54640E+02 SP= 0.55E+02 SK= 0.19E-03
Information: wavefunction orthogonal band 1210 0.8773
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158207861936E+04 0.98074E+00 -0.14576E+00 2420 0.851E-01 0.586E-01
RMM: 2 -0.158216990519E+04 -0.91286E-01 -0.37754E-01 2889 0.333E-01 0.146E+00
RMM: 3 -0.158223446060E+04 -0.64555E-01 -0.61302E-02 2651 0.137E-01 0.219E+00
RMM: 4 -0.158223893466E+04 -0.44741E-02 -0.31676E-02 2530 0.999E-02 0.160E+00
RMM: 5 -0.158222928935E+04 0.96453E-02 -0.16346E-02 2508 0.697E-02 0.253E+00
RMM: 6 -0.158212358508E+04 0.10570E+00 -0.10318E-02 2520 0.596E-02 0.563E-01
RMM: 7 -0.158212330165E+04 0.28343E-03 -0.45425E-03 2497 0.408E-02 0.382E-01
RMM: 8 -0.158212752129E+04 -0.42196E-02 -0.35384E-03 2560 0.298E-02 0.533E-01
RMM: 9 -0.158211883510E+04 0.86862E-02 -0.20133E-03 2516 0.266E-02 0.244E-01
RMM: 10 -0.158211845050E+04 0.38460E-03 -0.11579E-03 2482 0.223E-02 0.161E-01
RMM: 11 -0.158211863431E+04 -0.18381E-03 -0.71845E-04 2480 0.168E-02 0.143E-01
RMM: 12 -0.158211819393E+04 0.44039E-03 -0.35570E-04 2454 0.120E-02 0.780E-02
RMM: 13 -0.158211801611E+04 0.17782E-03 -0.10435E-04 2328 0.641E-03 0.450E-02
RMM: 14 -0.158211799943E+04 0.16678E-04 -0.43490E-05 1781 0.389E-03 0.292E-02
RMM: 15 -0.158211798802E+04 0.11416E-04 -0.19022E-05 1455 0.262E-03 0.186E-02
RMM: 16 -0.158211798513E+04 0.28900E-05 -0.83810E-06 1373 0.176E-03
1164 T= 1448. E= -.14731266E+04 F= -.15821180E+04 E0= -.15821369E+04 EK= 0.53736E+02 SP= 0.55E+02 SK= 0.66E-04
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158121954802E+04 0.89844E+00 -0.14699E+00 2421 0.854E-01 0.536E-01
RMM: 2 -0.158129848349E+04 -0.78935E-01 -0.38536E-01 2909 0.330E-01 0.118E+00
RMM: 3 -0.158137358524E+04 -0.75102E-01 -0.60528E-02 2673 0.135E-01 0.225E+00
RMM: 4 -0.158134797347E+04 0.25612E-01 -0.31095E-02 2517 0.100E-01 0.203E+00
RMM: 5 -0.158137419793E+04 -0.26224E-01 -0.16512E-02 2492 0.746E-02 0.205E+00
RMM: 6 -0.158127147468E+04 0.10272E+00 -0.83453E-03 2497 0.521E-02 0.559E-01
RMM: 7 -0.158126205759E+04 0.94171E-02 -0.34907E-03 2472 0.379E-02 0.360E-01
RMM: 8 -0.158127011344E+04 -0.80558E-02 -0.33377E-03 2603 0.292E-02 0.491E-01
RMM: 9 -0.158126206031E+04 0.80531E-02 -0.22831E-03 2590 0.252E-02 0.277E-01
RMM: 10 -0.158126113711E+04 0.92320E-03 -0.12135E-03 2513 0.212E-02 0.193E-01
RMM: 11 -0.158126100707E+04 0.13003E-03 -0.80358E-04 2513 0.172E-02 0.146E-01
RMM: 12 -0.158126033706E+04 0.67001E-03 -0.32468E-04 2434 0.117E-02 0.696E-02
RMM: 13 -0.158126023347E+04 0.10359E-03 -0.89760E-05 2301 0.644E-03 0.324E-02
RMM: 14 -0.158126021763E+04 0.15836E-04 -0.34172E-05 1662 0.333E-03 0.219E-02
RMM: 15 -0.158126021310E+04 0.45286E-05 -0.12923E-05 1378 0.219E-03
1165 T= 1428. E= -.14730786E+04 F= -.15812602E+04 E0= -.15812818E+04 EK= 0.52961E+02 SP= 0.55E+02 SK= 0.18E-02
Information: wavefunction orthogonal band 1208 0.8994
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158105447401E+04 0.20574E+00 -0.13185E+00 2420 0.808E-01 0.545E-01
RMM: 2 -0.158116856213E+04 -0.11409E+00 -0.37185E-01 2937 0.310E-01 0.156E+00
RMM: 3 -0.158116533974E+04 0.32224E-02 -0.55638E-02 2641 0.131E-01 0.185E+00
RMM: 4 -0.158121901581E+04 -0.53676E-01 -0.37727E-02 2543 0.104E-01 0.269E+00
RMM: 5 -0.158131478715E+04 -0.95771E-01 -0.25943E-02 2540 0.871E-02 0.254E+00
RMM: 6 -0.158109981919E+04 0.21497E+00 -0.11045E-02 2474 0.626E-02 0.518E-01
RMM: 7 -0.158109521464E+04 0.46045E-02 -0.49445E-03 2535 0.422E-02 0.362E-01
RMM: 8 -0.158110119089E+04 -0.59762E-02 -0.30865E-03 2560 0.296E-02 0.432E-01
RMM: 9 -0.158109523868E+04 0.59522E-02 -0.18775E-03 2544 0.230E-02 0.267E-01
RMM: 10 -0.158109384851E+04 0.13902E-02 -0.10715E-03 2500 0.203E-02 0.175E-01
RMM: 11 -0.158109370401E+04 0.14450E-03 -0.56211E-04 2469 0.153E-02 0.131E-01
RMM: 12 -0.158109334836E+04 0.35565E-03 -0.22158E-04 2388 0.100E-02 0.792E-02
RMM: 13 -0.158109325274E+04 0.95627E-04 -0.78691E-05 2248 0.587E-03 0.321E-02
RMM: 14 -0.158109324715E+04 0.55863E-05 -0.33093E-05 1656 0.343E-03
1166 T= 1426. E= -.14730723E+04 F= -.15810932E+04 E0= -.15811143E+04 EK= 0.52899E+02 SP= 0.55E+02 SK= 0.69E-02
Information: wavefunction orthogonal band 1209 0.8704
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158165937393E+04 -0.56612E+00 -0.11922E+00 2420 0.764E-01 0.533E-01
RMM: 2 -0.158174735822E+04 -0.87984E-01 -0.34511E-01 2942 0.293E-01 0.140E+00
RMM: 3 -0.158177503637E+04 -0.27678E-01 -0.50401E-02 2615 0.125E-01 0.185E+00
RMM: 4 -0.158180390680E+04 -0.28870E-01 -0.26282E-02 2497 0.944E-02 0.264E+00
RMM: 5 -0.158176439630E+04 0.39510E-01 -0.14861E-02 2515 0.696E-02 0.154E+00
RMM: 6 -0.158170786351E+04 0.56533E-01 -0.77954E-03 2490 0.527E-02 0.464E-01
RMM: 7 -0.158169801978E+04 0.98437E-02 -0.31926E-03 2531 0.330E-02 0.315E-01
RMM: 8 -0.158170529703E+04 -0.72772E-02 -0.30416E-03 2608 0.276E-02 0.497E-01
RMM: 9 -0.158169601773E+04 0.92793E-02 -0.18030E-03 2571 0.229E-02 0.216E-01
RMM: 10 -0.158169564435E+04 0.37337E-03 -0.90317E-04 2499 0.191E-02 0.169E-01
RMM: 11 -0.158169594380E+04 -0.29944E-03 -0.50303E-04 2475 0.143E-02 0.131E-01
RMM: 12 -0.158169528693E+04 0.65686E-03 -0.20477E-04 2404 0.936E-03 0.485E-02
RMM: 13 -0.158169524513E+04 0.41804E-04 -0.66213E-05 2125 0.521E-03 0.293E-02
RMM: 14 -0.158169523841E+04 0.67254E-05 -0.26672E-05 1598 0.297E-03
1167 T= 1446. E= -.14730967E+04 F= -.15816952E+04 E0= -.15817129E+04 EK= 0.53641E+02 SP= 0.55E+02 SK= 0.14E-01
Information: wavefunction orthogonal band 1206 0.8924
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158266230435E+04 -0.96706E+00 -0.12342E+00 2420 0.785E-01 0.608E-01
RMM: 2 -0.158270336373E+04 -0.41059E-01 -0.33933E-01 2929 0.296E-01 0.612E-01
RMM: 3 -0.158322975479E+04 -0.52639E+00 -0.79734E-02 2616 0.148E-01 0.446E+00
RMM: 4 -0.158283035214E+04 0.39940E+00 -0.45749E-02 2471 0.120E-01 0.254E+00
RMM: 5 -0.158275926712E+04 0.71085E-01 -0.21195E-02 2490 0.902E-02 0.176E+00
RMM: 6 -0.158274911450E+04 0.10153E-01 -0.12407E-02 2586 0.567E-02 0.127E+00
RMM: 7 -0.158270019973E+04 0.48915E-01 -0.61186E-03 2493 0.474E-02 0.379E-01
RMM: 8 -0.158270301629E+04 -0.28166E-02 -0.30977E-03 2497 0.327E-02 0.491E-01
RMM: 9 -0.158269949150E+04 0.35248E-02 -0.18191E-03 2509 0.240E-02 0.284E-01
RMM: 10 -0.158269744564E+04 0.20459E-02 -0.90205E-04 2462 0.192E-02 0.172E-01
RMM: 11 -0.158269758505E+04 -0.13940E-03 -0.68747E-04 2504 0.166E-02 0.190E-01
RMM: 12 -0.158269717922E+04 0.40583E-03 -0.37569E-04 2458 0.130E-02 0.944E-02
RMM: 13 -0.158269709146E+04 0.87764E-04 -0.13471E-04 2318 0.797E-03 0.449E-02
RMM: 14 -0.158269707428E+04 0.17176E-04 -0.51760E-05 1867 0.422E-03 0.297E-02
RMM: 15 -0.158269706539E+04 0.88923E-05 -0.20672E-05 1507 0.263E-03
1168 T= 1478. E= -.14731244E+04 F= -.15826971E+04 E0= -.15827080E+04 EK= 0.54830E+02 SP= 0.55E+02 SK= 0.19E-01
Information: wavefunction orthogonal band 1209 0.8796
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158362346479E+04 -0.92639E+00 -0.12780E+00 2420 0.804E-01 0.641E-01
RMM: 2 -0.158374644022E+04 -0.12298E+00 -0.35012E-01 2915 0.303E-01 0.175E+00
RMM: 3 -0.158376034743E+04 -0.13907E-01 -0.57304E-02 2628 0.133E-01 0.213E+00
RMM: 4 -0.158387312087E+04 -0.11277E+00 -0.48110E-02 2533 0.116E-01 0.311E+00
RMM: 5 -0.158385459418E+04 0.18527E-01 -0.27419E-02 2534 0.918E-02 0.241E+00
RMM: 6 -0.158367331398E+04 0.18128E+00 -0.12989E-02 2489 0.670E-02 0.690E-01
RMM: 7 -0.158366340678E+04 0.99072E-02 -0.61042E-03 2543 0.449E-02 0.417E-01
RMM: 8 -0.158366761419E+04 -0.42074E-02 -0.44756E-03 2602 0.324E-02 0.520E-01
RMM: 9 -0.158365961264E+04 0.80016E-02 -0.20486E-03 2480 0.268E-02 0.230E-01
RMM: 10 -0.158365920392E+04 0.40872E-03 -0.92676E-04 2460 0.197E-02 0.198E-01
RMM: 11 -0.158365912181E+04 0.82110E-04 -0.65521E-04 2484 0.163E-02 0.157E-01
RMM: 12 -0.158365879414E+04 0.32767E-03 -0.30758E-04 2418 0.120E-02 0.793E-02
RMM: 13 -0.158365872637E+04 0.67766E-04 -0.11060E-04 2320 0.704E-03 0.409E-02
RMM: 14 -0.158365870157E+04 0.24803E-04 -0.52101E-05 1870 0.411E-03 0.317E-02
RMM: 15 -0.158365868345E+04 0.18120E-04 -0.18469E-05 1459 0.274E-03 0.145E-02
RMM: 16 -0.158365868077E+04 0.26804E-05 -0.75554E-06 1370 0.175E-03
1169 T= 1510. E= -.14731492E+04 F= -.15836587E+04 E0= -.15836612E+04 EK= 0.56007E+02 SP= 0.54E+02 SK= 0.20E-01
Information: wavefunction orthogonal band 1203 0.8997
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158421443436E+04 -0.55575E+00 -0.12536E+00 2420 0.794E-01 0.605E-01
RMM: 2 -0.158436996619E+04 -0.15553E+00 -0.35157E-01 2913 0.303E-01 0.214E+00
RMM: 3 -0.158430523116E+04 0.64735E-01 -0.54724E-02 2598 0.132E-01 0.159E+00
RMM: 4 -0.158443176264E+04 -0.12653E+00 -0.34898E-02 2540 0.103E-01 0.325E+00
RMM: 5 -0.158434550869E+04 0.86254E-01 -0.18787E-02 2511 0.777E-02 0.162E+00
RMM: 6 -0.158425564331E+04 0.89865E-01 -0.79075E-03 2469 0.550E-02 0.425E-01
RMM: 7 -0.158426039000E+04 -0.47467E-02 -0.52435E-03 2567 0.387E-02 0.544E-01
RMM: 8 -0.158425506976E+04 0.53202E-02 -0.35103E-03 2560 0.305E-02 0.431E-01
RMM: 9 -0.158425085550E+04 0.42143E-02 -0.16723E-03 2496 0.245E-02 0.222E-01
RMM: 10 -0.158425057526E+04 0.28024E-03 -0.10792E-03 2495 0.204E-02 0.182E-01
RMM: 11 -0.158425025248E+04 0.32278E-03 -0.56360E-04 2463 0.154E-02 0.167E-01
RMM: 12 -0.158424987808E+04 0.37441E-03 -0.23390E-04 2381 0.106E-02 0.671E-02
RMM: 13 -0.158424984528E+04 0.32795E-04 -0.87255E-05 2304 0.601E-03 0.483E-02
RMM: 14 -0.158424982175E+04 0.23535E-04 -0.36556E-05 1678 0.366E-03 0.235E-02
RMM: 15 -0.158424981925E+04 0.24944E-05 -0.13604E-05 1378 0.231E-03
1170 T= 1532. E= -.14731663E+04 F= -.15842498E+04 E0= -.15842442E+04 EK= 0.56816E+02 SP= 0.54E+02 SK= 0.17E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158425367813E+04 -0.38564E-02 -0.12647E+00 2420 0.791E-01 0.577E-01
RMM: 2 -0.158447233775E+04 -0.21866E+00 -0.37018E-01 2917 0.306E-01 0.274E+00
RMM: 3 -0.158432656392E+04 0.14577E+00 -0.57663E-02 2579 0.137E-01 0.134E+00
RMM: 4 -0.158443092065E+04 -0.10436E+00 -0.32990E-02 2608 0.975E-02 0.284E+00
RMM: 5 -0.158436072904E+04 0.70192E-01 -0.15409E-02 2498 0.707E-02 0.126E+00
RMM: 6 -0.158429600561E+04 0.64723E-01 -0.66443E-03 2533 0.468E-02 0.433E-01
RMM: 7 -0.158429400387E+04 0.20017E-02 -0.43118E-03 2562 0.355E-02 0.419E-01
RMM: 8 -0.158429610799E+04 -0.21041E-02 -0.25445E-03 2524 0.285E-02 0.444E-01
RMM: 9 -0.158429319401E+04 0.29140E-02 -0.16567E-03 2529 0.228E-02 0.270E-01
RMM: 10 -0.158429129173E+04 0.19023E-02 -0.96400E-04 2492 0.195E-02 0.185E-01
RMM: 11 -0.158429106761E+04 0.22412E-03 -0.49435E-04 2449 0.146E-02 0.149E-01
RMM: 12 -0.158429090887E+04 0.15874E-03 -0.22106E-04 2351 0.101E-02 0.738E-02
RMM: 13 -0.158429082415E+04 0.84716E-04 -0.78886E-05 2270 0.594E-03 0.333E-02
RMM: 14 -0.158429081382E+04 0.10331E-04 -0.31594E-05 1660 0.336E-03 0.241E-02
RMM: 15 -0.158429080942E+04 0.43972E-05 -0.11963E-05 1374 0.211E-03
1171 T= 1538. E= -.14731739E+04 F= -.15842908E+04 E0= -.15842795E+04 EK= 0.57057E+02 SP= 0.54E+02 SK= 0.13E-01
Information: wavefunction orthogonal band 1210 0.8853
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158367661482E+04 0.61420E+00 -0.12624E+00 2421 0.787E-01 0.563E-01
RMM: 2 -0.158377106053E+04 -0.94446E-01 -0.35976E-01 2932 0.304E-01 0.151E+00
RMM: 3 -0.158380322565E+04 -0.32165E-01 -0.53593E-02 2650 0.129E-01 0.198E+00
RMM: 4 -0.158379508678E+04 0.81389E-02 -0.28360E-02 2543 0.927E-02 0.188E+00
RMM: 5 -0.158379551061E+04 -0.42383E-03 -0.12791E-02 2504 0.655E-02 0.177E+00
RMM: 6 -0.158372654518E+04 0.68965E-01 -0.68089E-03 2514 0.468E-02 0.611E-01
RMM: 7 -0.158371900250E+04 0.75427E-02 -0.40525E-03 2550 0.357E-02 0.404E-01
RMM: 8 -0.158371985484E+04 -0.85235E-03 -0.30906E-03 2604 0.272E-02 0.472E-01
RMM: 9 -0.158371454418E+04 0.53107E-02 -0.17571E-03 2533 0.242E-02 0.235E-01
RMM: 10 -0.158371396272E+04 0.58146E-03 -0.93059E-04 2485 0.195E-02 0.199E-01
RMM: 11 -0.158371385452E+04 0.10821E-03 -0.61674E-04 2503 0.156E-02 0.148E-01
RMM: 12 -0.158371355642E+04 0.29810E-03 -0.27844E-04 2429 0.113E-02 0.680E-02
RMM: 13 -0.158371350156E+04 0.54863E-04 -0.93608E-05 2295 0.653E-03 0.459E-02
RMM: 14 -0.158371348497E+04 0.16590E-04 -0.32497E-05 1673 0.368E-03 0.282E-02
RMM: 15 -0.158371348049E+04 0.44786E-05 -0.13607E-05 1379 0.230E-03
1172 T= 1527. E= -.14731671E+04 F= -.15837135E+04 E0= -.15837002E+04 EK= 0.56658E+02 SP= 0.54E+02 SK= 0.88E-02
Information: wavefunction orthogonal band 1207 0.8980
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158259198954E+04 0.11215E+01 -0.12997E+00 2420 0.802E-01 0.566E-01
RMM: 2 -0.158265929504E+04 -0.67306E-01 -0.35482E-01 2944 0.307E-01 0.120E+00
RMM: 3 -0.158275766258E+04 -0.98368E-01 -0.53019E-02 2632 0.129E-01 0.233E+00
RMM: 4 -0.158267516363E+04 0.82499E-01 -0.20508E-02 2535 0.838E-02 0.909E-01
RMM: 5 -0.158268900039E+04 -0.13837E-01 -0.96526E-03 2608 0.519E-02 0.180E+00
RMM: 6 -0.158263198914E+04 0.57011E-01 -0.52812E-03 2510 0.412E-02 0.475E-01
RMM: 7 -0.158263532359E+04 -0.33345E-02 -0.38721E-03 2568 0.350E-02 0.415E-01
RMM: 8 -0.158263241216E+04 0.29114E-02 -0.24369E-03 2549 0.260E-02 0.437E-01
RMM: 9 -0.158262928337E+04 0.31288E-02 -0.17025E-03 2561 0.241E-02 0.229E-01
RMM: 10 -0.158262878173E+04 0.50164E-03 -0.10088E-03 2509 0.200E-02 0.177E-01
RMM: 11 -0.158262842480E+04 0.35693E-03 -0.50211E-04 2453 0.149E-02 0.133E-01
RMM: 12 -0.158262830702E+04 0.11778E-03 -0.21631E-04 2348 0.991E-03 0.828E-02
RMM: 13 -0.158262823257E+04 0.74456E-04 -0.78034E-05 2259 0.604E-03 0.387E-02
RMM: 14 -0.158262822363E+04 0.89365E-05 -0.26281E-05 1605 0.328E-03
1173 T= 1503. E= -.14731436E+04 F= -.15826282E+04 E0= -.15826153E+04 EK= 0.55741E+02 SP= 0.54E+02 SK= 0.74E-02
Information: wavefunction orthogonal band 1209 0.8847
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158137195924E+04 0.12563E+01 -0.12791E+00 2420 0.808E-01 0.563E-01
RMM: 2 -0.158143761753E+04 -0.65658E-01 -0.32748E-01 2916 0.305E-01 0.123E+00
RMM: 3 -0.158152201747E+04 -0.84400E-01 -0.53623E-02 2656 0.128E-01 0.223E+00
RMM: 4 -0.158145825273E+04 0.63765E-01 -0.21768E-02 2540 0.862E-02 0.106E+00
RMM: 5 -0.158151326371E+04 -0.55011E-01 -0.12488E-02 2544 0.585E-02 0.238E+00
RMM: 6 -0.158141439176E+04 0.98872E-01 -0.78482E-03 2518 0.510E-02 0.627E-01
RMM: 7 -0.158140797524E+04 0.64165E-02 -0.37005E-03 2500 0.375E-02 0.362E-01
RMM: 8 -0.158141400068E+04 -0.60254E-02 -0.34787E-03 2578 0.317E-02 0.572E-01
RMM: 9 -0.158140720364E+04 0.67970E-02 -0.24177E-03 2564 0.271E-02 0.297E-01
RMM: 10 -0.158140559427E+04 0.16094E-02 -0.11946E-03 2492 0.221E-02 0.202E-01
RMM: 11 -0.158140548116E+04 0.11311E-03 -0.67327E-04 2465 0.167E-02 0.168E-01
RMM: 12 -0.158140515714E+04 0.32402E-03 -0.28547E-04 2401 0.117E-02 0.707E-02
RMM: 13 -0.158140513378E+04 0.23363E-04 -0.94729E-05 2294 0.648E-03 0.536E-02
RMM: 14 -0.158140509787E+04 0.35908E-04 -0.35826E-05 1703 0.380E-03 0.269E-02
RMM: 15 -0.158140509076E+04 0.71125E-05 -0.13178E-05 1377 0.229E-03
1174 T= 1474. E= -.14731072E+04 F= -.15814051E+04 E0= -.15813927E+04 EK= 0.54694E+02 SP= 0.54E+02 SK= 0.85E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158044630531E+04 0.95879E+00 -0.12473E+00 2420 0.787E-01 0.531E-01
RMM: 2 -0.158051283259E+04 -0.66527E-01 -0.33151E-01 2923 0.303E-01 0.847E-01
RMM: 3 -0.158068391042E+04 -0.17108E+00 -0.56990E-02 2686 0.128E-01 0.297E+00
RMM: 4 -0.158057154856E+04 0.11236E+00 -0.33151E-02 2503 0.101E-01 0.196E+00
RMM: 5 -0.158057611145E+04 -0.45629E-02 -0.18212E-02 2497 0.804E-02 0.205E+00
RMM: 6 -0.158050603273E+04 0.70079E-01 -0.86666E-03 2499 0.524E-02 0.959E-01
RMM: 7 -0.158048635843E+04 0.19674E-01 -0.48171E-03 2501 0.417E-02 0.436E-01
RMM: 8 -0.158048503104E+04 0.13274E-02 -0.32692E-03 2533 0.307E-02 0.505E-01
RMM: 9 -0.158048091948E+04 0.41116E-02 -0.17882E-03 2490 0.262E-02 0.252E-01
RMM: 10 -0.158048079761E+04 0.12187E-03 -0.10614E-03 2494 0.207E-02 0.236E-01
RMM: 11 -0.158048029851E+04 0.49910E-03 -0.73892E-04 2483 0.179E-02 0.132E-01
RMM: 12 -0.158048010453E+04 0.19398E-03 -0.31372E-04 2411 0.122E-02 0.675E-02
RMM: 13 -0.158048005245E+04 0.52077E-04 -0.10566E-04 2319 0.692E-03 0.383E-02
RMM: 14 -0.158048004534E+04 0.71111E-05 -0.47583E-05 1797 0.393E-03
1175 T= 1454. E= -.14730964E+04 F= -.15804800E+04 E0= -.15804668E+04 EK= 0.53941E+02 SP= 0.53E+02 SK= 0.13E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157993179936E+04 0.54825E+00 -0.12509E+00 2420 0.785E-01 0.512E-01
RMM: 2 -0.157999232480E+04 -0.60525E-01 -0.33085E-01 2922 0.303E-01 0.939E-01
RMM: 3 -0.158011377432E+04 -0.12145E+00 -0.52699E-02 2681 0.125E-01 0.259E+00
RMM: 4 -0.158006656743E+04 0.47207E-01 -0.31060E-02 2499 0.987E-02 0.224E+00
RMM: 5 -0.158011041207E+04 -0.43845E-01 -0.18587E-02 2512 0.788E-02 0.234E+00
RMM: 6 -0.157997830098E+04 0.13211E+00 -0.90054E-03 2480 0.559E-02 0.713E-01
RMM: 7 -0.157997001759E+04 0.82834E-02 -0.42293E-03 2481 0.416E-02 0.417E-01
RMM: 8 -0.157997302910E+04 -0.30115E-02 -0.34737E-03 2560 0.307E-02 0.547E-01
RMM: 9 -0.157996638956E+04 0.66395E-02 -0.18385E-03 2508 0.258E-02 0.245E-01
RMM: 10 -0.157996605446E+04 0.33510E-03 -0.10868E-03 2482 0.213E-02 0.189E-01
RMM: 11 -0.157996595778E+04 0.96678E-04 -0.66275E-04 2467 0.168E-02 0.169E-01
RMM: 12 -0.157996570566E+04 0.25212E-03 -0.31031E-04 2416 0.121E-02 0.867E-02
RMM: 13 -0.157996563658E+04 0.69080E-04 -0.11763E-04 2311 0.721E-03 0.426E-02
RMM: 14 -0.157996562358E+04 0.13004E-04 -0.51555E-05 1872 0.420E-03 0.298E-02
RMM: 15 -0.157996561470E+04 0.88810E-05 -0.19564E-05 1501 0.268E-03
1176 T= 1445. E= -.14731065E+04 F= -.15799656E+04 E0= -.15799502E+04 EK= 0.53616E+02 SP= 0.53E+02 SK= 0.20E-01
Information: wavefunction orthogonal band 1209 0.8797
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157969876772E+04 0.26686E+00 -0.13476E+00 2421 0.814E-01 0.579E-01
RMM: 2 -0.157978596817E+04 -0.87200E-01 -0.35687E-01 2923 0.312E-01 0.146E+00
RMM: 3 -0.157984366173E+04 -0.57694E-01 -0.56074E-02 2643 0.132E-01 0.234E+00
RMM: 4 -0.157993893399E+04 -0.95272E-01 -0.32721E-02 2528 0.100E-01 0.287E+00
RMM: 5 -0.157981041669E+04 0.12852E+00 -0.15544E-02 2501 0.729E-02 0.162E+00
RMM: 6 -0.157974813366E+04 0.62283E-01 -0.96087E-03 2526 0.563E-02 0.619E-01
RMM: 7 -0.157974080270E+04 0.73310E-02 -0.46174E-03 2506 0.397E-02 0.462E-01
RMM: 8 -0.157974521223E+04 -0.44095E-02 -0.38647E-03 2585 0.321E-02 0.566E-01
RMM: 9 -0.157973611260E+04 0.90996E-02 -0.20976E-03 2522 0.273E-02 0.244E-01
RMM: 10 -0.157973563495E+04 0.47765E-03 -0.10659E-03 2455 0.215E-02 0.201E-01
RMM: 11 -0.157973569505E+04 -0.60108E-04 -0.63069E-04 2447 0.168E-02 0.171E-01
RMM: 12 -0.157973529052E+04 0.40454E-03 -0.27938E-04 2401 0.115E-02 0.909E-02
RMM: 13 -0.157973519960E+04 0.90914E-04 -0.11384E-04 2344 0.685E-03 0.399E-02
RMM: 14 -0.157973518707E+04 0.12528E-04 -0.39563E-05 1717 0.375E-03 0.233E-02
RMM: 15 -0.157973517516E+04 0.11909E-04 -0.16992E-05 1438 0.234E-03 0.165E-02
RMM: 16 -0.157973516993E+04 0.52376E-05 -0.83621E-06 1370 0.174E-03
1177 T= 1445. E= -.14731167E+04 F= -.15797352E+04 E0= -.15797166E+04 EK= 0.53622E+02 SP= 0.53E+02 SK= 0.29E-01
Information: wavefunction orthogonal band 1210 0.8941
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157960135711E+04 0.13382E+00 -0.14034E+00 2420 0.824E-01 0.592E-01
RMM: 2 -0.157965837366E+04 -0.57017E-01 -0.37932E-01 2923 0.321E-01 0.897E-01
RMM: 3 -0.157994498862E+04 -0.28661E+00 -0.64560E-02 2642 0.139E-01 0.365E+00
RMM: 4 -0.157974452890E+04 0.20046E+00 -0.32035E-02 2474 0.107E-01 0.233E+00
RMM: 5 -0.157974396190E+04 0.56700E-03 -0.16901E-02 2500 0.765E-02 0.213E+00
RMM: 6 -0.157965622982E+04 0.87732E-01 -0.10354E-02 2510 0.586E-02 0.635E-01
RMM: 7 -0.157964725184E+04 0.89780E-02 -0.45424E-03 2504 0.410E-02 0.393E-01
RMM: 8 -0.157965018080E+04 -0.29290E-02 -0.36837E-03 2568 0.304E-02 0.582E-01
RMM: 9 -0.157964121985E+04 0.89609E-02 -0.19532E-03 2509 0.266E-02 0.226E-01
RMM: 10 -0.157964124000E+04 -0.20151E-04 -0.11782E-03 2531 0.209E-02 0.171E-01
RMM: 11 -0.157964102375E+04 0.21625E-03 -0.71946E-04 2496 0.170E-02 0.178E-01
RMM: 12 -0.157964070821E+04 0.31554E-03 -0.33324E-04 2431 0.126E-02 0.902E-02
RMM: 13 -0.157964062437E+04 0.83833E-04 -0.11875E-04 2334 0.716E-03 0.523E-02
RMM: 14 -0.157964059535E+04 0.29024E-04 -0.44180E-05 1784 0.418E-03 0.262E-02
RMM: 15 -0.157964059125E+04 0.40942E-05 -0.20165E-05 1472 0.270E-03
1178 T= 1451. E= -.14731236E+04 F= -.15796406E+04 E0= -.15796184E+04 EK= 0.53817E+02 SP= 0.53E+02 SK= 0.39E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157954474289E+04 0.95852E-01 -0.14052E+00 2420 0.827E-01 0.594E-01
RMM: 2 -0.157966968908E+04 -0.12495E+00 -0.37266E-01 2915 0.323E-01 0.164E+00
RMM: 3 -0.157968129089E+04 -0.11602E-01 -0.59655E-02 2680 0.134E-01 0.228E+00
RMM: 4 -0.157976993180E+04 -0.88641E-01 -0.45097E-02 2551 0.112E-01 0.282E+00
RMM: 5 -0.157982014834E+04 -0.50217E-01 -0.28120E-02 2529 0.922E-02 0.296E+00
RMM: 6 -0.157959766607E+04 0.22248E+00 -0.13556E-02 2492 0.693E-02 0.752E-01
RMM: 7 -0.157958683480E+04 0.10831E-01 -0.62905E-03 2520 0.478E-02 0.394E-01
RMM: 8 -0.157959314694E+04 -0.63121E-02 -0.47535E-03 2566 0.349E-02 0.606E-01
RMM: 9 -0.157958420211E+04 0.89448E-02 -0.25397E-03 2513 0.298E-02 0.289E-01
RMM: 10 -0.157958316977E+04 0.10323E-02 -0.11253E-03 2445 0.223E-02 0.193E-01
RMM: 11 -0.157958364390E+04 -0.47413E-03 -0.94340E-04 2540 0.183E-02 0.190E-01
RMM: 12 -0.157958292788E+04 0.71602E-03 -0.39130E-04 2437 0.133E-02 0.842E-02
RMM: 13 -0.157958281307E+04 0.11482E-03 -0.12628E-04 2320 0.769E-03 0.388E-02
RMM: 14 -0.157958280304E+04 0.10031E-04 -0.51159E-05 1893 0.417E-03 0.302E-02
RMM: 15 -0.157958279000E+04 0.13036E-04 -0.20338E-05 1501 0.268E-03 0.172E-02
RMM: 16 -0.157958278719E+04 0.28077E-05 -0.87101E-06 1371 0.177E-03
1179 T= 1459. E= -.14731121E+04 F= -.15795828E+04 E0= -.15795573E+04 EK= 0.54112E+02 SP= 0.52E+02 SK= 0.50E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157959593294E+04 -0.13143E-01 -0.14706E+00 2420 0.842E-01 0.570E-01
RMM: 2 -0.157964695530E+04 -0.51022E-01 -0.39760E-01 2931 0.329E-01 0.727E-01
RMM: 3 -0.157997016223E+04 -0.32321E+00 -0.66613E-02 2617 0.142E-01 0.382E+00
RMM: 4 -0.157972948787E+04 0.24067E+00 -0.36032E-02 2487 0.108E-01 0.182E+00
RMM: 5 -0.157969518595E+04 0.34302E-01 -0.16849E-02 2500 0.784E-02 0.173E+00
RMM: 6 -0.157968791310E+04 0.72728E-02 -0.10476E-02 2600 0.518E-02 0.125E+00
RMM: 7 -0.157963991057E+04 0.48003E-01 -0.56241E-03 2513 0.445E-02 0.420E-01
RMM: 8 -0.157964661727E+04 -0.67067E-02 -0.42529E-03 2578 0.342E-02 0.618E-01
RMM: 9 -0.157963868859E+04 0.79287E-02 -0.25766E-03 2554 0.284E-02 0.283E-01
RMM: 10 -0.157963762254E+04 0.10660E-02 -0.12853E-03 2511 0.221E-02 0.237E-01
RMM: 11 -0.157963751861E+04 0.10394E-03 -0.10784E-03 2576 0.195E-02 0.191E-01
RMM: 12 -0.157963706243E+04 0.45618E-03 -0.48022E-04 2470 0.145E-02 0.128E-01
RMM: 13 -0.157963683028E+04 0.23214E-03 -0.15185E-04 2318 0.832E-03 0.522E-02
RMM: 14 -0.157963680521E+04 0.25075E-04 -0.49699E-05 1909 0.456E-03 0.274E-02
RMM: 15 -0.157963679932E+04 0.58879E-05 -0.19707E-05 1488 0.270E-03
1180 T= 1470. E= -.14731073E+04 F= -.15796368E+04 E0= -.15796098E+04 EK= 0.54551E+02 SP= 0.52E+02 SK= 0.59E-01
Information: wavefunction orthogonal band 1201 0.8947
Information: wavefunction orthogonal band 1208 0.8965
Information: wavefunction orthogonal band 1209 0.8675
Information: wavefunction orthogonal band 1210 0.8828
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157984304458E+04 -0.20624E+00 -0.13425E+00 2420 0.812E-01 0.563E-01
RMM: 2 -0.157988683828E+04 -0.43794E-01 -0.37156E-01 2944 0.315E-01 0.780E-01
RMM: 3 -0.158019377881E+04 -0.30694E+00 -0.63743E-02 2596 0.141E-01 0.394E+00
RMM: 4 -0.158004093122E+04 0.15285E+00 -0.42265E-02 2518 0.111E-01 0.240E+00
RMM: 5 -0.157989238119E+04 0.14855E+00 -0.15462E-02 2456 0.798E-02 0.798E-01
RMM: 6 -0.157995408675E+04 -0.61706E-01 -0.97469E-03 2657 0.468E-02 0.166E+00
RMM: 7 -0.157988348645E+04 0.70600E-01 -0.57186E-03 2524 0.431E-02 0.408E-01
RMM: 8 -0.157988426570E+04 -0.77925E-03 -0.25525E-03 2479 0.321E-02 0.360E-01
RMM: 9 -0.157988569596E+04 -0.14303E-02 -0.18001E-03 2536 0.233E-02 0.367E-01
RMM: 10 -0.157988216646E+04 0.35295E-02 -0.12500E-03 2543 0.204E-02 0.182E-01
RMM: 11 -0.157988200714E+04 0.15932E-03 -0.71351E-04 2497 0.167E-02 0.209E-01
RMM: 12 -0.157988159927E+04 0.40787E-03 -0.31083E-04 2412 0.121E-02 0.130E-01
RMM: 13 -0.157988139488E+04 0.20439E-03 -0.10953E-04 2309 0.713E-03 0.555E-02
RMM: 14 -0.157988135722E+04 0.37664E-04 -0.41983E-05 1767 0.389E-03 0.236E-02
RMM: 15 -0.157988135440E+04 0.28135E-05 -0.14182E-05 1390 0.238E-03
1181 T= 1488. E= -.14731210E+04 F= -.15798814E+04 E0= -.15798553E+04 EK= 0.55193E+02 SP= 0.52E+02 SK= 0.65E-01
Information: wavefunction orthogonal band 1204 0.8839
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158013293467E+04 -0.25158E+00 -0.12644E+00 2420 0.791E-01 0.554E-01
RMM: 2 -0.158022717020E+04 -0.94236E-01 -0.35234E-01 2932 0.307E-01 0.144E+00
RMM: 3 -0.158025629128E+04 -0.29121E-01 -0.52943E-02 2688 0.127E-01 0.202E+00
RMM: 4 -0.158026346984E+04 -0.71786E-02 -0.33221E-02 2523 0.101E-01 0.236E+00
RMM: 5 -0.158035517422E+04 -0.91704E-01 -0.20892E-02 2534 0.799E-02 0.282E+00
RMM: 6 -0.158018447537E+04 0.17070E+00 -0.99912E-03 2501 0.602E-02 0.662E-01
RMM: 7 -0.158017967508E+04 0.48003E-02 -0.54921E-03 2559 0.424E-02 0.448E-01
RMM: 8 -0.158017277738E+04 0.68977E-02 -0.30963E-03 2507 0.297E-02 0.435E-01
RMM: 9 -0.158016960156E+04 0.31758E-02 -0.14739E-03 2470 0.246E-02 0.225E-01
RMM: 10 -0.158016932309E+04 0.27847E-03 -0.83950E-04 2462 0.191E-02 0.177E-01
RMM: 11 -0.158016936179E+04 -0.38702E-04 -0.66705E-04 2510 0.162E-02 0.178E-01
RMM: 12 -0.158016897171E+04 0.39008E-03 -0.30526E-04 2410 0.120E-02 0.714E-02
RMM: 13 -0.158016891389E+04 0.57825E-04 -0.10176E-04 2312 0.668E-03 0.370E-02
RMM: 14 -0.158016890502E+04 0.88708E-05 -0.36488E-05 1669 0.347E-03
1182 T= 1507. E= -.14731401E+04 F= -.15801689E+04 E0= -.15801447E+04 EK= 0.55889E+02 SP= 0.51E+02 SK= 0.66E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158020620459E+04 -0.37291E-01 -0.12671E+00 2420 0.806E-01 0.576E-01
RMM: 2 -0.158035693198E+04 -0.15073E+00 -0.32937E-01 2905 0.308E-01 0.232E+00
RMM: 3 -0.158028614326E+04 0.70789E-01 -0.54387E-02 2649 0.130E-01 0.162E+00
RMM: 4 -0.158028430806E+04 0.18352E-02 -0.21494E-02 2634 0.831E-02 0.106E+00
RMM: 5 -0.158026497968E+04 0.19328E-01 -0.92733E-03 2517 0.534E-02 0.106E+00
RMM: 6 -0.158026472573E+04 0.25395E-03 -0.54647E-03 2628 0.365E-02 0.906E-01
RMM: 7 -0.158024243744E+04 0.22288E-01 -0.35849E-03 2547 0.338E-02 0.348E-01
RMM: 8 -0.158025040779E+04 -0.79703E-02 -0.38014E-03 2688 0.316E-02 0.627E-01
RMM: 9 -0.158024089349E+04 0.95143E-02 -0.21175E-03 2547 0.261E-02 0.296E-01
RMM: 10 -0.158023988557E+04 0.10079E-02 -0.12489E-03 2507 0.228E-02 0.154E-01
RMM: 11 -0.158023977357E+04 0.11200E-03 -0.51014E-04 2420 0.152E-02 0.114E-01
RMM: 12 -0.158023960985E+04 0.16372E-03 -0.18479E-04 2319 0.936E-03 0.566E-02
RMM: 13 -0.158023957321E+04 0.36642E-04 -0.59343E-05 2020 0.486E-03 0.294E-02
RMM: 14 -0.158023957262E+04 0.58967E-06 -0.19212E-05 1481 0.268E-03
1183 T= 1520. E= -.14731476E+04 F= -.15802396E+04 E0= -.15802154E+04 EK= 0.56377E+02 SP= 0.51E+02 SK= 0.62E-01
Information: wavefunction orthogonal band 1210 0.8831
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158000198487E+04 0.23759E+00 -0.13203E+00 2420 0.819E-01 0.574E-01
RMM: 2 -0.158017953265E+04 -0.17755E+00 -0.34077E-01 2897 0.316E-01 0.227E+00
RMM: 3 -0.158008590142E+04 0.93631E-01 -0.56291E-02 2653 0.131E-01 0.160E+00
RMM: 4 -0.158014858797E+04 -0.62687E-01 -0.41331E-02 2583 0.104E-01 0.186E+00
RMM: 5 -0.158018167543E+04 -0.33087E-01 -0.19852E-02 2500 0.766E-02 0.230E+00
RMM: 6 -0.158004976898E+04 0.13191E+00 -0.76907E-03 2503 0.496E-02 0.944E-01
RMM: 7 -0.158004347842E+04 0.62906E-02 -0.62402E-03 2571 0.442E-02 0.524E-01
RMM: 8 -0.158003931614E+04 0.41623E-02 -0.31666E-03 2521 0.310E-02 0.386E-01
RMM: 9 -0.158003664158E+04 0.26746E-02 -0.16808E-03 2463 0.262E-02 0.260E-01
RMM: 10 -0.158003631348E+04 0.32809E-03 -0.10748E-03 2467 0.223E-02 0.191E-01
RMM: 11 -0.158003636183E+04 -0.48343E-04 -0.68874E-04 2474 0.170E-02 0.153E-01
RMM: 12 -0.158003596644E+04 0.39538E-03 -0.29135E-04 2412 0.116E-02 0.735E-02
RMM: 13 -0.158003587749E+04 0.88954E-04 -0.96347E-05 2309 0.668E-03 0.381E-02
RMM: 14 -0.158003587056E+04 0.69266E-05 -0.37271E-05 1694 0.355E-03
1184 T= 1525. E= -.14731403E+04 F= -.15800359E+04 E0= -.15800076E+04 EK= 0.56591E+02 SP= 0.50E+02 SK= 0.56E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157967534527E+04 0.36053E+00 -0.13158E+00 2420 0.803E-01 0.564E-01
RMM: 2 -0.157973134028E+04 -0.55995E-01 -0.35755E-01 2931 0.315E-01 0.107E+00
RMM: 3 -0.157991306281E+04 -0.18172E+00 -0.57080E-02 2629 0.133E-01 0.297E+00
RMM: 4 -0.157977841741E+04 0.13465E+00 -0.30842E-02 2566 0.960E-02 0.157E+00
RMM: 5 -0.157973670055E+04 0.41717E-01 -0.12123E-02 2482 0.671E-02 0.860E-01
RMM: 6 -0.157973989876E+04 -0.31982E-02 -0.61184E-03 2590 0.394E-02 0.126E+00
RMM: 7 -0.157972701591E+04 0.12883E-01 -0.55256E-03 2610 0.385E-02 0.634E-01
RMM: 8 -0.157971650950E+04 0.10506E-01 -0.31594E-03 2569 0.307E-02 0.452E-01
RMM: 9 -0.157971314722E+04 0.33623E-02 -0.15840E-03 2497 0.249E-02 0.242E-01
RMM: 10 -0.157971264898E+04 0.49824E-03 -0.95599E-04 2484 0.205E-02 0.175E-01
RMM: 11 -0.157971251359E+04 0.13539E-03 -0.59430E-04 2464 0.162E-02 0.137E-01
RMM: 12 -0.157971234803E+04 0.16557E-03 -0.26643E-04 2398 0.112E-02 0.754E-02
RMM: 13 -0.157971224632E+04 0.10171E-03 -0.88678E-05 2274 0.627E-03 0.439E-02
RMM: 14 -0.157971221805E+04 0.28264E-04 -0.31876E-05 1650 0.352E-03 0.239E-02
RMM: 15 -0.157971221173E+04 0.63235E-05 -0.11553E-05 1371 0.218E-03
1185 T= 1527. E= -.14731288E+04 F= -.15797122E+04 E0= -.15796764E+04 EK= 0.56666E+02 SP= 0.50E+02 SK= 0.49E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157941973097E+04 0.29249E+00 -0.13171E+00 2421 0.794E-01 0.546E-01
RMM: 2 -0.157947431195E+04 -0.54581E-01 -0.38854E-01 2959 0.313E-01 0.999E-01
RMM: 3 -0.157966909173E+04 -0.19478E+00 -0.56206E-02 2627 0.132E-01 0.301E+00
RMM: 4 -0.157956545061E+04 0.10364E+00 -0.34189E-02 2579 0.974E-02 0.231E+00
RMM: 5 -0.157951922568E+04 0.46225E-01 -0.14602E-02 2507 0.726E-02 0.149E+00
RMM: 6 -0.157948316611E+04 0.36060E-01 -0.73441E-03 2554 0.460E-02 0.876E-01
RMM: 7 -0.157946535540E+04 0.17811E-01 -0.52354E-03 2575 0.397E-02 0.369E-01
RMM: 8 -0.157946928660E+04 -0.39312E-02 -0.39194E-03 2601 0.322E-02 0.679E-01
RMM: 9 -0.157946017597E+04 0.91106E-02 -0.20281E-03 2506 0.275E-02 0.226E-01
RMM: 10 -0.157945984553E+04 0.33044E-03 -0.11112E-03 2501 0.209E-02 0.199E-01
RMM: 11 -0.157945960897E+04 0.23656E-03 -0.61512E-04 2463 0.166E-02 0.151E-01
RMM: 12 -0.157945948992E+04 0.11905E-03 -0.29262E-04 2403 0.116E-02 0.104E-01
RMM: 13 -0.157945931826E+04 0.17167E-03 -0.98973E-05 2309 0.681E-03 0.410E-02
RMM: 14 -0.157945931493E+04 0.33297E-05 -0.34597E-05 1676 0.360E-03
1186 T= 1531. E= -.14731196E+04 F= -.15794593E+04 E0= -.15794160E+04 EK= 0.56785E+02 SP= 0.50E+02 SK= 0.42E-01
Information: wavefunction orthogonal band 1206 0.8905
Information: wavefunction orthogonal band 1208 0.8962
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157938135132E+04 0.77967E-01 -0.13140E+00 2422 0.797E-01 0.566E-01
RMM: 2 -0.157948393338E+04 -0.10258E+00 -0.39320E-01 2961 0.309E-01 0.135E+00
RMM: 3 -0.157953179573E+04 -0.47862E-01 -0.54407E-02 2669 0.127E-01 0.237E+00
RMM: 4 -0.157951147483E+04 0.20321E-01 -0.34334E-02 2519 0.101E-01 0.166E+00
RMM: 5 -0.157978665200E+04 -0.27518E+00 -0.29495E-02 2577 0.849E-02 0.384E+00
RMM: 6 -0.157943394006E+04 0.35271E+00 -0.14703E-02 2526 0.689E-02 0.769E-01
RMM: 7 -0.157943636853E+04 -0.24285E-02 -0.81190E-03 2592 0.490E-02 0.610E-01
RMM: 8 -0.157942441485E+04 0.11954E-01 -0.40783E-03 2519 0.348E-02 0.400E-01
RMM: 9 -0.157942208869E+04 0.23262E-02 -0.19680E-03 2478 0.281E-02 0.266E-01
RMM: 10 -0.157942142599E+04 0.66270E-03 -0.11191E-03 2471 0.225E-02 0.222E-01
RMM: 11 -0.157942135822E+04 0.67772E-04 -0.77296E-04 2488 0.179E-02 0.205E-01
RMM: 12 -0.157942097454E+04 0.38368E-03 -0.38218E-04 2447 0.133E-02 0.114E-01
RMM: 13 -0.157942080586E+04 0.16868E-03 -0.12876E-04 2315 0.776E-03 0.526E-02
RMM: 14 -0.157942078957E+04 0.16282E-04 -0.50826E-05 1873 0.440E-03 0.291E-02
RMM: 15 -0.157942077650E+04 0.13075E-04 -0.20277E-05 1502 0.279E-03 0.177E-02
RMM: 16 -0.157942077467E+04 0.18291E-05 -0.81431E-06 1370 0.177E-03
1187 T= 1539. E= -.14731198E+04 F= -.15794208E+04 E0= -.15793727E+04 EK= 0.57081E+02 SP= 0.49E+02 SK= 0.35E-01
Information: wavefunction orthogonal band 1209 0.8835
Information: wavefunction orthogonal band 1210 0.8937
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157960671132E+04 -0.18593E+00 -0.12723E+00 2420 0.788E-01 0.574E-01
RMM: 2 -0.157975322163E+04 -0.14651E+00 -0.37578E-01 2936 0.304E-01 0.208E+00
RMM: 3 -0.157969646846E+04 0.56753E-01 -0.53877E-02 2618 0.130E-01 0.171E+00
RMM: 4 -0.157975147409E+04 -0.55006E-01 -0.35916E-02 2619 0.983E-02 0.154E+00
RMM: 5 -0.157970154529E+04 0.49929E-01 -0.15529E-02 2470 0.705E-02 0.166E+00
RMM: 6 -0.157968681754E+04 0.14728E-01 -0.92293E-03 2581 0.486E-02 0.119E+00
RMM: 7 -0.157964749117E+04 0.39326E-01 -0.47240E-03 2536 0.394E-02 0.303E-01
RMM: 8 -0.157966037104E+04 -0.12880E-01 -0.46405E-03 2633 0.340E-02 0.763E-01
RMM: 9 -0.157964553347E+04 0.14838E-01 -0.28401E-03 2560 0.305E-02 0.287E-01
RMM: 10 -0.157964495412E+04 0.57934E-03 -0.13546E-03 2495 0.238E-02 0.183E-01
RMM: 11 -0.157964465291E+04 0.30121E-03 -0.70407E-04 2456 0.173E-02 0.133E-01
RMM: 12 -0.157964451246E+04 0.14045E-03 -0.26704E-04 2397 0.108E-02 0.971E-02
RMM: 13 -0.157964435599E+04 0.15647E-03 -0.99462E-05 2323 0.647E-03 0.449E-02
RMM: 14 -0.157964434419E+04 0.11804E-04 -0.39767E-05 1726 0.357E-03 0.298E-02
RMM: 15 -0.157964433500E+04 0.91838E-05 -0.14532E-05 1404 0.240E-03
1188 T= 1553. E= -.14731254E+04 F= -.15796443E+04 E0= -.15795943E+04 EK= 0.57600E+02 SP= 0.49E+02 SK= 0.26E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158005019345E+04 -0.40585E+00 -0.11893E+00 2420 0.772E-01 0.575E-01
RMM: 2 -0.158011453153E+04 -0.64338E-01 -0.32645E-01 2930 0.293E-01 0.108E+00
RMM: 3 -0.158026710813E+04 -0.15258E+00 -0.53473E-02 2662 0.126E-01 0.287E+00
RMM: 4 -0.158023256428E+04 0.34544E-01 -0.38079E-02 2522 0.104E-01 0.169E+00
RMM: 5 -0.158030026277E+04 -0.67698E-01 -0.21752E-02 2537 0.775E-02 0.314E+00
RMM: 6 -0.158009000070E+04 0.21026E+00 -0.10089E-02 2514 0.576E-02 0.635E-01
RMM: 7 -0.158009159869E+04 -0.15980E-02 -0.63790E-03 2560 0.452E-02 0.496E-01
RMM: 8 -0.158008764632E+04 0.39524E-02 -0.32780E-03 2526 0.307E-02 0.497E-01
RMM: 9 -0.158008421600E+04 0.34303E-02 -0.16376E-03 2478 0.253E-02 0.248E-01
RMM: 10 -0.158008364910E+04 0.56690E-03 -0.10380E-03 2489 0.208E-02 0.194E-01
RMM: 11 -0.158008362208E+04 0.27014E-04 -0.72683E-04 2504 0.173E-02 0.155E-01
RMM: 12 -0.158008354475E+04 0.77336E-04 -0.36138E-04 2460 0.125E-02 0.114E-01
RMM: 13 -0.158008324621E+04 0.29853E-03 -0.13272E-04 2329 0.743E-03 0.569E-02
RMM: 14 -0.158008321533E+04 0.30889E-04 -0.56454E-05 1967 0.465E-03 0.290E-02
RMM: 15 -0.158008321042E+04 0.49006E-05 -0.23562E-05 1559 0.290E-03
1189 T= 1571. E= -.14731312E+04 F= -.15800832E+04 E0= -.15800321E+04 EK= 0.58287E+02 SP= 0.49E+02 SK= 0.16E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158061122150E+04 -0.52801E+00 -0.12493E+00 2420 0.788E-01 0.605E-01
RMM: 2 -0.158069056299E+04 -0.79341E-01 -0.34953E-01 2925 0.301E-01 0.135E+00
RMM: 3 -0.158083542763E+04 -0.14486E+00 -0.58320E-02 2658 0.132E-01 0.287E+00
RMM: 4 -0.158081711690E+04 0.18311E-01 -0.49365E-02 2594 0.109E-01 0.236E+00
RMM: 5 -0.158072401862E+04 0.93098E-01 -0.20875E-02 2485 0.835E-02 0.171E+00
RMM: 6 -0.158067219957E+04 0.51819E-01 -0.81491E-03 2528 0.488E-02 0.117E+00
RMM: 7 -0.158064795725E+04 0.24242E-01 -0.65560E-03 2574 0.455E-02 0.322E-01
RMM: 8 -0.158065907477E+04 -0.11118E-01 -0.45083E-03 2620 0.333E-02 0.643E-01
RMM: 9 -0.158064729459E+04 0.11780E-01 -0.22696E-03 2515 0.269E-02 0.236E-01
RMM: 10 -0.158064678235E+04 0.51223E-03 -0.12412E-03 2508 0.222E-02 0.174E-01
RMM: 11 -0.158064690157E+04 -0.11922E-03 -0.68307E-04 2474 0.169E-02 0.141E-01
RMM: 12 -0.158064659751E+04 0.30406E-03 -0.34314E-04 2476 0.116E-02 0.909E-02
RMM: 13 -0.158064635502E+04 0.24249E-03 -0.11011E-04 2322 0.692E-03 0.474E-02
RMM: 14 -0.158064632502E+04 0.30002E-04 -0.45539E-05 1786 0.420E-03 0.318E-02
RMM: 15 -0.158064632092E+04 0.40989E-05 -0.21105E-05 1491 0.280E-03
1190 T= 1591. E= -.14731354E+04 F= -.15806463E+04 E0= -.15805935E+04 EK= 0.59034E+02 SP= 0.48E+02 SK= 0.68E-02
Information: wavefunction orthogonal band 1209 0.8937
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158124694110E+04 -0.60062E+00 -0.13199E+00 2420 0.804E-01 0.588E-01
RMM: 2 -0.158146416782E+04 -0.21723E+00 -0.39141E-01 2929 0.311E-01 0.243E+00
RMM: 3 -0.158133642557E+04 0.12774E+00 -0.58883E-02 2675 0.133E-01 0.174E+00
RMM: 4 -0.158137859850E+04 -0.42173E-01 -0.40375E-02 2552 0.106E-01 0.172E+00
RMM: 5 -0.158142563819E+04 -0.47040E-01 -0.19311E-02 2500 0.803E-02 0.237E+00
RMM: 6 -0.158129568402E+04 0.12995E+00 -0.70282E-03 2486 0.492E-02 0.753E-01
RMM: 7 -0.158128968444E+04 0.59996E-02 -0.46790E-03 2556 0.399E-02 0.353E-01
RMM: 8 -0.158130100666E+04 -0.11322E-01 -0.36903E-03 2594 0.291E-02 0.561E-01
RMM: 9 -0.158128623461E+04 0.14772E-01 -0.22680E-03 2570 0.268E-02 0.203E-01
RMM: 10 -0.158128602272E+04 0.21189E-03 -0.11147E-03 2481 0.217E-02 0.181E-01
RMM: 11 -0.158128597058E+04 0.52143E-04 -0.59812E-04 2457 0.160E-02 0.167E-01
RMM: 12 -0.158128566071E+04 0.30987E-03 -0.24155E-04 2362 0.107E-02 0.733E-02
RMM: 13 -0.158128561719E+04 0.43521E-04 -0.89493E-05 2295 0.630E-03 0.390E-02
RMM: 14 -0.158128560774E+04 0.94465E-05 -0.41154E-05 1734 0.374E-03
1191 T= 1611. E= -.14731370E+04 F= -.15812856E+04 E0= -.15812311E+04 EK= 0.59773E+02 SP= 0.48E+02 SK= 0.71E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158195351384E+04 -0.66790E+00 -0.12863E+00 2421 0.791E-01 0.588E-01
RMM: 2 -0.158203011372E+04 -0.76600E-01 -0.39343E-01 2956 0.304E-01 0.149E+00
RMM: 3 -0.158214929082E+04 -0.11918E+00 -0.56114E-02 2611 0.132E-01 0.263E+00
RMM: 4 -0.158214583280E+04 0.34580E-02 -0.41132E-02 2654 0.982E-02 0.212E+00
RMM: 5 -0.158207604976E+04 0.69783E-01 -0.18899E-02 2507 0.781E-02 0.192E+00
RMM: 6 -0.158204068637E+04 0.35363E-01 -0.11285E-02 2562 0.544E-02 0.114E+00
RMM: 7 -0.158200052141E+04 0.40165E-01 -0.70908E-03 2576 0.467E-02 0.426E-01
RMM: 8 -0.158200151165E+04 -0.99024E-03 -0.38337E-03 2533 0.331E-02 0.596E-01
RMM: 9 -0.158199401758E+04 0.74941E-02 -0.18081E-03 2480 0.264E-02 0.218E-01
RMM: 10 -0.158199386558E+04 0.15200E-03 -0.10778E-03 2481 0.215E-02 0.153E-01
RMM: 11 -0.158199422023E+04 -0.35465E-03 -0.64574E-04 2491 0.160E-02 0.163E-01
RMM: 12 -0.158199350784E+04 0.71239E-03 -0.29700E-04 2452 0.113E-02 0.881E-02
RMM: 13 -0.158199344741E+04 0.60430E-04 -0.11341E-04 2336 0.685E-03 0.531E-02
RMM: 14 -0.158199341777E+04 0.29634E-04 -0.41500E-05 1760 0.408E-03 0.269E-02
RMM: 15 -0.158199341611E+04 0.16589E-05 -0.19235E-05 1488 0.252E-03
1192 T= 1630. E= -.14731475E+04 F= -.15819934E+04 E0= -.15819404E+04 EK= 0.60462E+02 SP= 0.48E+02 SK= 0.16E-02
Information: wavefunction orthogonal band 1208 0.8806
Information: wavefunction orthogonal band 1210 0.8760
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158261314774E+04 -0.61973E+00 -0.12283E+00 2422 0.765E-01 0.554E-01
RMM: 2 -0.158266651454E+04 -0.53367E-01 -0.38694E-01 2973 0.297E-01 0.100E+00
RMM: 3 -0.158288813125E+04 -0.22162E+00 -0.55798E-02 2607 0.131E-01 0.329E+00
RMM: 4 -0.158272698213E+04 0.16115E+00 -0.29397E-02 2589 0.918E-02 0.128E+00
RMM: 5 -0.158276269426E+04 -0.35712E-01 -0.13700E-02 2550 0.655E-02 0.223E+00
RMM: 6 -0.158265833045E+04 0.10436E+00 -0.69833E-03 2509 0.472E-02 0.635E-01
RMM: 7 -0.158265483149E+04 0.34990E-02 -0.42773E-03 2544 0.390E-02 0.347E-01
RMM: 8 -0.158265698296E+04 -0.21515E-02 -0.20880E-03 2493 0.270E-02 0.345E-01
RMM: 9 -0.158266013521E+04 -0.31523E-02 -0.18863E-03 2632 0.217E-02 0.371E-01
RMM: 10 -0.158265368558E+04 0.64496E-02 -0.14049E-03 2621 0.197E-02 0.204E-01
RMM: 11 -0.158265341150E+04 0.27408E-03 -0.77228E-04 2513 0.176E-02 0.177E-01
RMM: 12 -0.158265299503E+04 0.41646E-03 -0.34970E-04 2426 0.125E-02 0.103E-01
RMM: 13 -0.158265283427E+04 0.16076E-03 -0.12084E-04 2309 0.739E-03 0.537E-02
RMM: 14 -0.158265279076E+04 0.43516E-04 -0.37669E-05 1733 0.407E-03 0.255E-02
RMM: 15 -0.158265278620E+04 0.45532E-05 -0.14691E-05 1388 0.245E-03
1193 T= 1643. E= -.14731667E+04 F= -.15826528E+04 E0= -.15826065E+04 EK= 0.60965E+02 SP= 0.49E+02 SK= 0.13E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158299700077E+04 -0.34421E+00 -0.12407E+00 2420 0.768E-01 0.528E-01
RMM: 2 -0.158313282541E+04 -0.13582E+00 -0.38140E-01 2951 0.301E-01 0.198E+00
RMM: 3 -0.158308334147E+04 0.49484E-01 -0.52922E-02 2647 0.128E-01 0.154E+00
RMM: 4 -0.158312855568E+04 -0.45214E-01 -0.34359E-02 2626 0.956E-02 0.183E+00
RMM: 5 -0.158304685046E+04 0.81705E-01 -0.11692E-02 2457 0.650E-02 0.794E-01
RMM: 6 -0.158311418914E+04 -0.67339E-01 -0.88325E-03 2638 0.446E-02 0.169E+00
RMM: 7 -0.158303830587E+04 0.75883E-01 -0.48163E-03 2531 0.389E-02 0.314E-01
RMM: 8 -0.158304635838E+04 -0.80525E-02 -0.33009E-03 2561 0.316E-02 0.591E-01
RMM: 9 -0.158303702811E+04 0.93303E-02 -0.20164E-03 2536 0.256E-02 0.259E-01
RMM: 10 -0.158303645928E+04 0.56883E-03 -0.10179E-03 2479 0.207E-02 0.178E-01
RMM: 11 -0.158303639901E+04 0.60265E-04 -0.51369E-04 2449 0.150E-02 0.163E-01
RMM: 12 -0.158303620344E+04 0.19558E-03 -0.21787E-04 2362 0.101E-02 0.880E-02
RMM: 13 -0.158303609779E+04 0.10565E-03 -0.89235E-05 2324 0.606E-03 0.488E-02
RMM: 14 -0.158303609513E+04 0.26592E-05 -0.35870E-05 1693 0.359E-03
1194 T= 1646. E= -.14731737E+04 F= -.15830361E+04 E0= -.15829993E+04 EK= 0.61060E+02 SP= 0.49E+02 SK= 0.38E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158300222425E+04 0.33874E-01 -0.13168E+00 2421 0.792E-01 0.565E-01
RMM: 2 -0.158318739742E+04 -0.18517E+00 -0.38972E-01 2931 0.310E-01 0.256E+00
RMM: 3 -0.158309356071E+04 0.93837E-01 -0.59848E-02 2578 0.138E-01 0.152E+00
RMM: 4 -0.158315236348E+04 -0.58803E-01 -0.32812E-02 2664 0.929E-02 0.132E+00
RMM: 5 -0.158314691406E+04 0.54494E-02 -0.14464E-02 2518 0.631E-02 0.243E+00
RMM: 6 -0.158304994536E+04 0.96969E-01 -0.95343E-03 2550 0.541E-02 0.582E-01
RMM: 7 -0.158304319707E+04 0.67483E-02 -0.43002E-03 2496 0.408E-02 0.333E-01
RMM: 8 -0.158304965710E+04 -0.64600E-02 -0.31788E-03 2565 0.308E-02 0.476E-01
RMM: 9 -0.158304510283E+04 0.45543E-02 -0.22422E-03 2577 0.255E-02 0.356E-01
RMM: 10 -0.158304248483E+04 0.26180E-02 -0.12101E-03 2504 0.215E-02 0.198E-01
RMM: 11 -0.158304263261E+04 -0.14778E-03 -0.68863E-04 2500 0.161E-02 0.169E-01
RMM: 12 -0.158304198984E+04 0.64277E-03 -0.27736E-04 2424 0.113E-02 0.834E-02
RMM: 13 -0.158304189847E+04 0.91370E-04 -0.91013E-05 2292 0.631E-03 0.428E-02
RMM: 14 -0.158304188898E+04 0.94826E-05 -0.30899E-05 1662 0.353E-03
1195 T= 1635. E= -.14731654E+04 F= -.15830419E+04 E0= -.15830136E+04 EK= 0.60648E+02 SP= 0.49E+02 SK= 0.74E-01
Information: wavefunction orthogonal band 1201 0.8931
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158273467070E+04 0.30723E+00 -0.13651E+00 2421 0.803E-01 0.567E-01
RMM: 2 -0.158278312570E+04 -0.48455E-01 -0.41350E-01 2962 0.314E-01 0.823E-01
RMM: 3 -0.158303723477E+04 -0.25411E+00 -0.65274E-02 2570 0.145E-01 0.362E+00
RMM: 4 -0.158299637429E+04 0.40860E-01 -0.43416E-02 2549 0.109E-01 0.226E+00
RMM: 5 -0.158280089315E+04 0.19548E+00 -0.17103E-02 2471 0.795E-02 0.979E-01
RMM: 6 -0.158281681476E+04 -0.15922E-01 -0.84627E-03 2604 0.477E-02 0.139E+00
RMM: 7 -0.158278288329E+04 0.33931E-01 -0.53228E-03 2524 0.418E-02 0.482E-01
RMM: 8 -0.158278298592E+04 -0.10263E-03 -0.32787E-03 2554 0.312E-02 0.441E-01
RMM: 9 -0.158277824605E+04 0.47399E-02 -0.16994E-03 2505 0.248E-02 0.235E-01
RMM: 10 -0.158277766242E+04 0.58363E-03 -0.10787E-03 2503 0.202E-02 0.194E-01
RMM: 11 -0.158277734228E+04 0.32015E-03 -0.68163E-04 2478 0.171E-02 0.115E-01
RMM: 12 -0.158277710123E+04 0.24105E-03 -0.27269E-04 2407 0.113E-02 0.636E-02
RMM: 13 -0.158277703434E+04 0.66890E-04 -0.86331E-05 2306 0.578E-03 0.400E-02
RMM: 14 -0.158277700420E+04 0.30136E-04 -0.32243E-05 1653 0.338E-03 0.210E-02
RMM: 15 -0.158277699955E+04 0.46559E-05 -0.11472E-05 1370 0.209E-03
1196 T= 1613. E= -.14731525E+04 F= -.15827770E+04 E0= -.15827553E+04 EK= 0.59840E+02 SP= 0.50E+02 SK= 0.12E+00
Information: wavefunction orthogonal band 1202 0.8885
Information: wavefunction orthogonal band 1209 0.8933
Information: wavefunction orthogonal band 1210 0.8585
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158236870224E+04 0.40830E+00 -0.12844E+00 2421 0.787E-01 0.566E-01
RMM: 2 -0.158268665326E+04 -0.31795E+00 -0.39472E-01 2928 0.311E-01 0.335E+00
RMM: 3 -0.158242531636E+04 0.26134E+00 -0.62733E-02 2568 0.143E-01 0.102E+00
RMM: 4 -0.158265490073E+04 -0.22958E+00 -0.40088E-02 2613 0.105E-01 0.287E+00
RMM: 5 -0.158244403439E+04 0.21087E+00 -0.16548E-02 2487 0.717E-02 0.158E+00
RMM: 6 -0.158241688894E+04 0.27145E-01 -0.11749E-02 2541 0.621E-02 0.579E-01
RMM: 7 -0.158241378991E+04 0.30990E-02 -0.37382E-03 2537 0.352E-02 0.421E-01
RMM: 8 -0.158241776691E+04 -0.39770E-02 -0.39078E-03 2628 0.302E-02 0.546E-01
RMM: 9 -0.158240838714E+04 0.93798E-02 -0.23674E-03 2565 0.280E-02 0.241E-01
RMM: 10 -0.158240812860E+04 0.25853E-03 -0.12322E-03 2520 0.215E-02 0.190E-01
RMM: 11 -0.158240768690E+04 0.44170E-03 -0.63798E-04 2476 0.158E-02 0.137E-01
RMM: 12 -0.158240733724E+04 0.34966E-03 -0.27512E-04 2419 0.109E-02 0.656E-02
RMM: 13 -0.158240720438E+04 0.13286E-03 -0.83374E-05 2262 0.619E-03 0.360E-02
RMM: 14 -0.158240719355E+04 0.10838E-04 -0.34205E-05 1668 0.339E-03 0.256E-02
RMM: 15 -0.158240718725E+04 0.62967E-05 -0.12978E-05 1372 0.225E-03
1197 T= 1586. E= -.14731352E+04 F= -.15824072E+04 E0= -.15823903E+04 EK= 0.58830E+02 SP= 0.50E+02 SK= 0.16E+00
Information: wavefunction orthogonal band 1204 0.8682
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158205891086E+04 0.34828E+00 -0.12475E+00 2421 0.780E-01 0.559E-01
RMM: 2 -0.158232911081E+04 -0.27020E+00 -0.37398E-01 2926 0.304E-01 0.287E+00
RMM: 3 -0.158211784058E+04 0.21127E+00 -0.57315E-02 2600 0.136E-01 0.115E+00
RMM: 4 -0.158227487145E+04 -0.15703E+00 -0.41652E-02 2594 0.106E-01 0.253E+00
RMM: 5 -0.158224886606E+04 0.26005E-01 -0.23883E-02 2546 0.805E-02 0.260E+00
RMM: 6 -0.158209851215E+04 0.15035E+00 -0.12982E-02 2514 0.680E-02 0.482E-01
RMM: 7 -0.158209692465E+04 0.15875E-02 -0.47088E-03 2547 0.412E-02 0.333E-01
RMM: 8 -0.158211159481E+04 -0.14670E-01 -0.39827E-03 2614 0.309E-02 0.527E-01
RMM: 9 -0.158209808851E+04 0.13506E-01 -0.29096E-03 2623 0.269E-02 0.267E-01
RMM: 10 -0.158209572262E+04 0.23659E-02 -0.10834E-03 2469 0.211E-02 0.200E-01
RMM: 11 -0.158209568089E+04 0.41726E-04 -0.58663E-04 2477 0.154E-02 0.136E-01
RMM: 12 -0.158209529566E+04 0.38523E-03 -0.22591E-04 2391 0.100E-02 0.795E-02
RMM: 13 -0.158209521135E+04 0.84312E-04 -0.80488E-05 2249 0.613E-03 0.376E-02
RMM: 14 -0.158209519617E+04 0.15175E-04 -0.31528E-05 1670 0.358E-03 0.215E-02
RMM: 15 -0.158209519373E+04 0.24433E-05 -0.13522E-05 1373 0.234E-03
1198 T= 1558. E= -.14731362E+04 F= -.15820952E+04 E0= -.15820805E+04 EK= 0.57789E+02 SP= 0.51E+02 SK= 0.19E+00
Information: wavefunction orthogonal band 1207 0.8981
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158182445904E+04 0.27074E+00 -0.12464E+00 2422 0.780E-01 0.565E-01
RMM: 2 -0.158186031940E+04 -0.35860E-01 -0.35530E-01 2962 0.298E-01 0.516E-01
RMM: 3 -0.158244216270E+04 -0.58184E+00 -0.73558E-02 2584 0.147E-01 0.519E+00
RMM: 4 -0.158188574254E+04 0.55642E+00 -0.36527E-02 2467 0.113E-01 0.104E+00
RMM: 5 -0.158189324078E+04 -0.74982E-02 -0.14250E-02 2580 0.714E-02 0.864E-01
RMM: 6 -0.158189401892E+04 -0.77813E-03 -0.71003E-03 2617 0.405E-02 0.140E+00
RMM: 7 -0.158186562167E+04 0.28397E-01 -0.51662E-03 2542 0.393E-02 0.424E-01
RMM: 8 -0.158187621584E+04 -0.10594E-01 -0.40475E-03 2637 0.318E-02 0.582E-01
RMM: 9 -0.158186167433E+04 0.14542E-01 -0.21226E-03 2553 0.250E-02 0.213E-01
RMM: 10 -0.158186111582E+04 0.55851E-03 -0.10713E-03 2496 0.204E-02 0.167E-01
RMM: 11 -0.158186099973E+04 0.11610E-03 -0.58386E-04 2470 0.160E-02 0.108E-01
RMM: 12 -0.158186093856E+04 0.61163E-04 -0.27531E-04 2439 0.106E-02 0.978E-02
RMM: 13 -0.158186074250E+04 0.19606E-03 -0.96880E-05 2305 0.668E-03 0.455E-02
RMM: 14 -0.158186071409E+04 0.28411E-04 -0.35687E-05 1706 0.369E-03 0.257E-02
RMM: 15 -0.158186071047E+04 0.36249E-05 -0.12689E-05 1378 0.222E-03
1199 T= 1531. E= -.14731417E+04 F= -.15818607E+04 E0= -.15818470E+04 EK= 0.56779E+02 SP= 0.52E+02 SK= 0.21E+00
Information: wavefunction orthogonal band 1210 0.8707
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158158995564E+04 0.27076E+00 -0.11718E+00 2422 0.764E-01 0.572E-01
RMM: 2 -0.158169538006E+04 -0.10542E+00 -0.32675E-01 2931 0.291E-01 0.155E+00
RMM: 3 -0.158170871701E+04 -0.13337E-01 -0.52002E-02 2676 0.125E-01 0.197E+00
RMM: 4 -0.158175481553E+04 -0.46099E-01 -0.37873E-02 2568 0.101E-01 0.193E+00
RMM: 5 -0.158163322183E+04 0.12159E+00 -0.14047E-02 2460 0.727E-02 0.795E-01
RMM: 6 -0.158166400020E+04 -0.30778E-01 -0.76591E-03 2671 0.418E-02 0.123E+00
RMM: 7 -0.158162721217E+04 0.36788E-01 -0.42653E-03 2531 0.356E-02 0.392E-01
RMM: 8 -0.158163243743E+04 -0.52253E-02 -0.34333E-03 2587 0.316E-02 0.535E-01
RMM: 9 -0.158162395496E+04 0.84825E-02 -0.17021E-03 2516 0.238E-02 0.211E-01
RMM: 10 -0.158162362154E+04 0.33343E-03 -0.97198E-04 2499 0.198E-02 0.147E-01
RMM: 11 -0.158162356893E+04 0.52607E-04 -0.46941E-04 2449 0.145E-02 0.134E-01
RMM: 12 -0.158162333040E+04 0.23854E-03 -0.20022E-04 2349 0.947E-03 0.717E-02
RMM: 13 -0.158162328500E+04 0.45399E-04 -0.72832E-05 2219 0.570E-03 0.426E-02
RMM: 14 -0.158162326609E+04 0.18907E-04 -0.29459E-05 1630 0.338E-03 0.225E-02
RMM: 15 -0.158162326120E+04 0.48920E-05 -0.12327E-05 1375 0.218E-03
1200 T= 1503. E= -.14731505E+04 F= -.15816233E+04 E0= -.15816113E+04 EK= 0.55748E+02 SP= 0.53E+02 SK= 0.22E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158123035904E+04 0.39291E+00 -0.11976E+00 2421 0.774E-01 0.547E-01
RMM: 2 -0.158135761863E+04 -0.12726E+00 -0.32565E-01 2920 0.298E-01 0.199E+00
RMM: 3 -0.158134026960E+04 0.17349E-01 -0.53229E-02 2663 0.127E-01 0.182E+00
RMM: 4 -0.158135915074E+04 -0.18881E-01 -0.38350E-02 2580 0.101E-01 0.187E+00
RMM: 5 -0.158128548179E+04 0.73669E-01 -0.14289E-02 2453 0.719E-02 0.747E-01
RMM: 6 -0.158130477823E+04 -0.19296E-01 -0.68836E-03 2584 0.420E-02 0.137E+00
RMM: 7 -0.158127020817E+04 0.34570E-01 -0.44411E-03 2561 0.352E-02 0.452E-01
RMM: 8 -0.158126670353E+04 0.35046E-02 -0.26248E-03 2548 0.282E-02 0.391E-01
RMM: 9 -0.158126419541E+04 0.25081E-02 -0.13073E-03 2466 0.231E-02 0.200E-01
RMM: 10 -0.158126392228E+04 0.27312E-03 -0.91054E-04 2490 0.199E-02 0.152E-01
RMM: 11 -0.158126390518E+04 0.17102E-04 -0.50690E-04 2465 0.148E-02 0.128E-01
RMM: 12 -0.158126366392E+04 0.24126E-03 -0.20084E-04 2365 0.970E-03 0.575E-02
RMM: 13 -0.158126361913E+04 0.44784E-04 -0.69213E-05 2129 0.542E-03 0.290E-02
RMM: 14 -0.158126361050E+04 0.86308E-05 -0.26857E-05 1610 0.304E-03
1201 T= 1472. E= -.14731463E+04 F= -.15812636E+04 E0= -.15812546E+04 EK= 0.54620E+02 SP= 0.53E+02 SK= 0.21E+00
Information: wavefunction orthogonal band 1208 0.8766
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158076287913E+04 0.50074E+00 -0.12215E+00 2422 0.783E-01 0.541E-01
RMM: 2 -0.158083699844E+04 -0.74119E-01 -0.32029E-01 2911 0.302E-01 0.124E+00
RMM: 3 -0.158090203344E+04 -0.65035E-01 -0.51331E-02 2693 0.124E-01 0.219E+00
RMM: 4 -0.158086760293E+04 0.34431E-01 -0.27172E-02 2520 0.924E-02 0.162E+00
RMM: 5 -0.158083015664E+04 0.37446E-01 -0.11741E-02 2470 0.658E-02 0.138E+00
RMM: 6 -0.158081723161E+04 0.12925E-01 -0.63644E-03 2591 0.416E-02 0.756E-01
RMM: 7 -0.158080025882E+04 0.16973E-01 -0.33765E-03 2500 0.340E-02 0.412E-01
RMM: 8 -0.158080249751E+04 -0.22387E-02 -0.29201E-03 2590 0.286E-02 0.496E-01
RMM: 9 -0.158079631590E+04 0.61816E-02 -0.17704E-03 2548 0.249E-02 0.236E-01
RMM: 10 -0.158079600449E+04 0.31141E-03 -0.10123E-03 2505 0.203E-02 0.182E-01
RMM: 11 -0.158079591263E+04 0.91858E-04 -0.58739E-04 2467 0.159E-02 0.138E-01
RMM: 12 -0.158079565812E+04 0.25451E-03 -0.25690E-04 2417 0.109E-02 0.593E-02
RMM: 13 -0.158079561868E+04 0.39444E-04 -0.80609E-05 2263 0.580E-03 0.487E-02
RMM: 14 -0.158079558082E+04 0.37858E-04 -0.31855E-05 1660 0.347E-03 0.234E-02
RMM: 15 -0.158079557694E+04 0.38841E-05 -0.13158E-05 1374 0.230E-03
1202 T= 1441. E= -.14731245E+04 F= -.15807956E+04 E0= -.15807900E+04 EK= 0.53442E+02 SP= 0.54E+02 SK= 0.19E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158049274839E+04 0.30283E+00 -0.13191E+00 2420 0.812E-01 0.529E-01
RMM: 2 -0.158059183631E+04 -0.99088E-01 -0.34868E-01 2913 0.314E-01 0.144E+00
RMM: 3 -0.158060426966E+04 -0.12433E-01 -0.53974E-02 2708 0.127E-01 0.182E+00
RMM: 4 -0.158062712391E+04 -0.22854E-01 -0.31520E-02 2558 0.939E-02 0.143E+00
RMM: 5 -0.158069037636E+04 -0.63252E-01 -0.17512E-02 2529 0.691E-02 0.275E+00
RMM: 6 -0.158053238394E+04 0.15799E+00 -0.89536E-03 2506 0.551E-02 0.576E-01
RMM: 7 -0.158053471157E+04 -0.23276E-02 -0.46470E-03 2531 0.404E-02 0.426E-01
RMM: 8 -0.158053393675E+04 0.77482E-03 -0.37931E-03 2605 0.307E-02 0.474E-01
RMM: 9 -0.158052835755E+04 0.55792E-02 -0.17046E-03 2486 0.253E-02 0.213E-01
RMM: 10 -0.158052841727E+04 -0.59712E-04 -0.10928E-03 2492 0.213E-02 0.210E-01
RMM: 11 -0.158052801580E+04 0.40147E-03 -0.64410E-04 2455 0.170E-02 0.120E-01
RMM: 12 -0.158052789941E+04 0.11639E-03 -0.25551E-04 2414 0.110E-02 0.644E-02
RMM: 13 -0.158052783324E+04 0.66166E-04 -0.87450E-05 2278 0.591E-03 0.461E-02
RMM: 14 -0.158052781218E+04 0.21065E-04 -0.37283E-05 1691 0.367E-03 0.218E-02
RMM: 15 -0.158052780498E+04 0.72010E-05 -0.15307E-05 1382 0.246E-03
1203 T= 1416. E= -.14730922E+04 F= -.15805278E+04 E0= -.15805269E+04 EK= 0.52541E+02 SP= 0.55E+02 SK= 0.16E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158089603458E+04 -0.36822E+00 -0.13053E+00 2420 0.802E-01 0.550E-01
RMM: 2 -0.158099267757E+04 -0.96643E-01 -0.35765E-01 2922 0.310E-01 0.153E+00
RMM: 3 -0.158101281343E+04 -0.20136E-01 -0.55263E-02 2668 0.130E-01 0.182E+00
RMM: 4 -0.158100176964E+04 0.11044E-01 -0.21753E-02 2558 0.855E-02 0.174E+00
RMM: 5 -0.158097901580E+04 0.22754E-01 -0.11392E-02 2546 0.577E-02 0.152E+00
RMM: 6 -0.158093698622E+04 0.42030E-01 -0.65236E-03 2500 0.494E-02 0.465E-01
RMM: 7 -0.158094003032E+04 -0.30441E-02 -0.36691E-03 2558 0.325E-02 0.430E-01
RMM: 8 -0.158094681280E+04 -0.67825E-02 -0.44617E-03 2707 0.319E-02 0.516E-01
RMM: 9 -0.158093387928E+04 0.12934E-01 -0.28727E-03 2652 0.265E-02 0.254E-01
RMM: 10 -0.158093208977E+04 0.17895E-02 -0.12158E-03 2500 0.221E-02 0.154E-01
RMM: 11 -0.158093221996E+04 -0.13019E-03 -0.54362E-04 2453 0.153E-02 0.144E-01
RMM: 12 -0.158093181284E+04 0.40712E-03 -0.20880E-04 2362 0.972E-03 0.481E-02
RMM: 13 -0.158093177234E+04 0.40509E-04 -0.62710E-05 2109 0.533E-03 0.357E-02
RMM: 14 -0.158093175579E+04 0.16545E-04 -0.25708E-05 1582 0.303E-03 0.212E-02
RMM: 15 -0.158093174933E+04 0.64623E-05 -0.98533E-06 1373 0.198E-03
1204 T= 1411. E= -.14730889E+04 F= -.15809317E+04 E0= -.15809368E+04 EK= 0.52361E+02 SP= 0.55E+02 SK= 0.12E+00
Information: wavefunction orthogonal band 1209 0.8954
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158214608954E+04 -0.12143E+01 -0.12035E+00 2422 0.756E-01 0.533E-01
RMM: 2 -0.158227973434E+04 -0.13364E+00 -0.35126E-01 2938 0.297E-01 0.178E+00
RMM: 3 -0.158222351604E+04 0.56218E-01 -0.50801E-02 2669 0.125E-01 0.141E+00
RMM: 4 -0.158234516202E+04 -0.12165E+00 -0.32014E-02 2568 0.931E-02 0.213E+00
RMM: 5 -0.158227216707E+04 0.72995E-01 -0.17241E-02 2525 0.700E-02 0.210E+00
RMM: 6 -0.158218398263E+04 0.88184E-01 -0.92287E-03 2506 0.577E-02 0.436E-01
RMM: 7 -0.158218698525E+04 -0.30026E-02 -0.42342E-03 2536 0.375E-02 0.366E-01
RMM: 8 -0.158219135105E+04 -0.43658E-02 -0.40364E-03 2632 0.297E-02 0.459E-01
RMM: 9 -0.158218162131E+04 0.97297E-02 -0.19360E-03 2536 0.255E-02 0.211E-01
RMM: 10 -0.158218120429E+04 0.41702E-03 -0.89751E-04 2455 0.197E-02 0.137E-01
RMM: 11 -0.158218099324E+04 0.21105E-03 -0.43778E-04 2434 0.139E-02 0.933E-02
RMM: 12 -0.158218088337E+04 0.10987E-03 -0.15369E-04 2343 0.854E-03 0.499E-02
RMM: 13 -0.158218086137E+04 0.22001E-04 -0.73769E-05 2127 0.470E-03 0.336E-02
RMM: 14 -0.158218084452E+04 0.16854E-04 -0.21463E-05 1549 0.296E-03 0.179E-02
RMM: 15 -0.158218084515E+04 -0.62742E-06 -0.88941E-06 1373 0.188E-03
1205 T= 1430. E= -.14731208E+04 F= -.15821808E+04 E0= -.15821908E+04 EK= 0.53066E+02 SP= 0.56E+02 SK= 0.94E-01
Information: wavefunction orthogonal band 1210 0.8946
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158385841632E+04 -0.16776E+01 -0.11726E+00 2421 0.741E-01 0.552E-01
RMM: 2 -0.158392363009E+04 -0.65214E-01 -0.34160E-01 2955 0.291E-01 0.105E+00
RMM: 3 -0.158406471649E+04 -0.14109E+00 -0.53282E-02 2654 0.126E-01 0.270E+00
RMM: 4 -0.158398381625E+04 0.80900E-01 -0.33998E-02 2539 0.996E-02 0.185E+00
RMM: 5 -0.158395167570E+04 0.32141E-01 -0.15337E-02 2486 0.743E-02 0.153E+00
RMM: 6 -0.158391141765E+04 0.40258E-01 -0.77720E-03 2573 0.467E-02 0.698E-01
RMM: 7 -0.158389482683E+04 0.16591E-01 -0.39245E-03 2494 0.372E-02 0.334E-01
RMM: 8 -0.158389392418E+04 0.90265E-03 -0.15788E-03 2495 0.247E-02 0.221E-01
RMM: 9 -0.158389446691E+04 -0.54273E-03 -0.99982E-04 2493 0.200E-02 0.223E-01
RMM: 10 -0.158389596740E+04 -0.15005E-02 -0.11962E-03 2658 0.176E-02 0.288E-01
RMM: 11 -0.158389330631E+04 0.26611E-02 -0.72251E-04 2557 0.154E-02 0.140E-01
RMM: 12 -0.158389303047E+04 0.27584E-03 -0.23869E-04 2375 0.102E-02 0.584E-02
RMM: 13 -0.158389298976E+04 0.40710E-04 -0.73816E-05 2159 0.558E-03 0.358E-02
RMM: 14 -0.158389298169E+04 0.80735E-05 -0.29296E-05 1623 0.317E-03
1206 T= 1463. E= -.14731729E+04 F= -.15838930E+04 E0= -.15839061E+04 EK= 0.54265E+02 SP= 0.56E+02 SK= 0.77E-01
Information: wavefunction orthogonal band 1203 0.8948
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158536275606E+04 -0.14698E+01 -0.12459E+00 2421 0.766E-01 0.595E-01
RMM: 2 -0.158558470695E+04 -0.22195E+00 -0.36282E-01 2922 0.302E-01 0.264E+00
RMM: 3 -0.158542982369E+04 0.15488E+00 -0.57287E-02 2595 0.134E-01 0.138E+00
RMM: 4 -0.158555742398E+04 -0.12760E+00 -0.40910E-02 2630 0.101E-01 0.192E+00
RMM: 5 -0.158554996066E+04 0.74633E-02 -0.20869E-02 2509 0.784E-02 0.244E+00
RMM: 6 -0.158540094201E+04 0.14902E+00 -0.10916E-02 2510 0.606E-02 0.346E-01
RMM: 7 -0.158541097268E+04 -0.10031E-01 -0.64817E-03 2621 0.413E-02 0.458E-01
RMM: 8 -0.158540441880E+04 0.65539E-02 -0.34798E-03 2547 0.295E-02 0.414E-01
RMM: 9 -0.158539914999E+04 0.52688E-02 -0.18310E-03 2509 0.259E-02 0.217E-01
RMM: 10 -0.158539896472E+04 0.18527E-03 -0.94580E-04 2456 0.200E-02 0.155E-01
RMM: 11 -0.158539868691E+04 0.27782E-03 -0.46435E-04 2432 0.145E-02 0.119E-01
RMM: 12 -0.158539852692E+04 0.15999E-03 -0.19318E-04 2352 0.942E-03 0.595E-02
RMM: 13 -0.158539850684E+04 0.20076E-04 -0.74467E-05 2164 0.530E-03 0.473E-02
RMM: 14 -0.158539847690E+04 0.29942E-04 -0.31971E-05 1651 0.341E-03 0.284E-02
RMM: 15 -0.158539846838E+04 0.85201E-05 -0.12661E-05 1374 0.229E-03
1207 T= 1491. E= -.14732031E+04 F= -.15853985E+04 E0= -.15854146E+04 EK= 0.55304E+02 SP= 0.57E+02 SK= 0.70E-01
Information: wavefunction orthogonal band 1205 0.8874
Information: wavefunction orthogonal band 1209 0.8599
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158629121794E+04 -0.89274E+00 -0.13218E+00 2423 0.783E-01 0.570E-01
RMM: 2 -0.158634017335E+04 -0.48955E-01 -0.36660E-01 2934 0.306E-01 0.621E-01
RMM: 3 -0.158672672152E+04 -0.38655E+00 -0.71666E-02 2613 0.142E-01 0.385E+00
RMM: 4 -0.158644360011E+04 0.28312E+00 -0.39172E-02 2479 0.114E-01 0.208E+00
RMM: 5 -0.158643988041E+04 0.37197E-02 -0.19441E-02 2481 0.850E-02 0.196E+00
RMM: 6 -0.158633529506E+04 0.10459E+00 -0.85462E-03 2580 0.496E-02 0.546E-01
RMM: 7 -0.158633049966E+04 0.47954E-02 -0.36646E-03 2473 0.381E-02 0.395E-01
RMM: 8 -0.158632954575E+04 0.95391E-03 -0.16715E-03 2463 0.260E-02 0.253E-01
RMM: 9 -0.158633401866E+04 -0.44729E-02 -0.18328E-03 2607 0.227E-02 0.399E-01
RMM: 10 -0.158632921487E+04 0.48038E-02 -0.14059E-03 2585 0.212E-02 0.184E-01
RMM: 11 -0.158632898380E+04 0.23108E-03 -0.71370E-04 2509 0.164E-02 0.134E-01
RMM: 12 -0.158632869516E+04 0.28864E-03 -0.23900E-04 2401 0.103E-02 0.637E-02
RMM: 13 -0.158632860584E+04 0.89322E-04 -0.85652E-05 2279 0.612E-03 0.314E-02
RMM: 14 -0.158632860101E+04 0.48302E-05 -0.34464E-05 1684 0.349E-03
1208 T= 1504. E= -.14731968E+04 F= -.15863286E+04 E0= -.15863499E+04 EK= 0.55806E+02 SP= 0.57E+02 SK= 0.70E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158671781796E+04 -0.38921E+00 -0.13314E+00 2421 0.792E-01 0.583E-01
RMM: 2 -0.158681386430E+04 -0.96046E-01 -0.36329E-01 2904 0.309E-01 0.156E+00
RMM: 3 -0.158685323730E+04 -0.39373E-01 -0.59222E-02 2636 0.134E-01 0.191E+00
RMM: 4 -0.158689908276E+04 -0.45845E-01 -0.25037E-02 2525 0.903E-02 0.258E+00
RMM: 5 -0.158676280182E+04 0.13628E+00 -0.10079E-02 2498 0.603E-02 0.674E-01
RMM: 6 -0.158675640141E+04 0.64004E-02 -0.49365E-03 2511 0.442E-02 0.309E-01
RMM: 7 -0.158675722474E+04 -0.82334E-03 -0.26266E-03 2509 0.305E-02 0.315E-01
RMM: 8 -0.158676434134E+04 -0.71166E-02 -0.29004E-03 2658 0.272E-02 0.372E-01
RMM: 9 -0.158675746849E+04 0.68728E-02 -0.19690E-03 2631 0.221E-02 0.208E-01
RMM: 10 -0.158675832700E+04 -0.85851E-03 -0.11473E-03 2557 0.190E-02 0.253E-01
RMM: 11 -0.158675645326E+04 0.18737E-02 -0.69852E-04 2543 0.143E-02 0.174E-01
RMM: 12 -0.158675554198E+04 0.91128E-03 -0.23765E-04 2368 0.101E-02 0.619E-02
RMM: 13 -0.158675550408E+04 0.37904E-04 -0.74272E-05 2224 0.575E-03 0.363E-02
RMM: 14 -0.158675549766E+04 0.64179E-05 -0.29651E-05 1626 0.334E-03
1209 T= 1504. E= -.14731847E+04 F= -.15867555E+04 E0= -.15867843E+04 EK= 0.55805E+02 SP= 0.58E+02 SK= 0.71E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158685713183E+04 -0.10163E+00 -0.13383E+00 2421 0.792E-01 0.562E-01
RMM: 2 -0.158717753821E+04 -0.32041E+00 -0.38925E-01 2906 0.314E-01 0.308E+00
RMM: 3 -0.158691339294E+04 0.26415E+00 -0.62423E-02 2564 0.141E-01 0.111E+00
RMM: 4 -0.158701114860E+04 -0.97756E-01 -0.45500E-02 2630 0.109E-01 0.217E+00
RMM: 5 -0.158712640294E+04 -0.11525E+00 -0.28236E-02 2533 0.893E-02 0.282E+00
RMM: 6 -0.158690268521E+04 0.22372E+00 -0.12667E-02 2493 0.665E-02 0.453E-01
RMM: 7 -0.158690536022E+04 -0.26750E-02 -0.58340E-03 2564 0.434E-02 0.422E-01
RMM: 8 -0.158690181430E+04 0.35459E-02 -0.35883E-03 2528 0.311E-02 0.507E-01
RMM: 9 -0.158689707152E+04 0.47428E-02 -0.19742E-03 2502 0.275E-02 0.211E-01
RMM: 10 -0.158689675995E+04 0.31157E-03 -0.11001E-03 2467 0.217E-02 0.151E-01
RMM: 11 -0.158689653307E+04 0.22688E-03 -0.48898E-04 2425 0.148E-02 0.102E-01
RMM: 12 -0.158689641645E+04 0.11662E-03 -0.18145E-04 2360 0.901E-03 0.663E-02
RMM: 13 -0.158689637271E+04 0.43742E-04 -0.81518E-05 2253 0.559E-03 0.388E-02
RMM: 14 -0.158689636050E+04 0.12213E-04 -0.34892E-05 1671 0.356E-03 0.260E-02
RMM: 15 -0.158689635395E+04 0.65523E-05 -0.15176E-05 1380 0.244E-03
1210 T= 1496. E= -.14731743E+04 F= -.15868964E+04 E0= -.15869329E+04 EK= 0.55513E+02 SP= 0.58E+02 SK= 0.71E-01
Information: wavefunction orthogonal band 1208 0.8916
Information: wavefunction orthogonal band 1209 0.8800
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158684729956E+04 0.49061E-01 -0.13168E+00 2421 0.785E-01 0.576E-01
RMM: 2 -0.158695508948E+04 -0.10779E+00 -0.39338E-01 2948 0.309E-01 0.150E+00
RMM: 3 -0.158697704059E+04 -0.21951E-01 -0.56684E-02 2629 0.133E-01 0.217E+00
RMM: 4 -0.158703448299E+04 -0.57442E-01 -0.41985E-02 2629 0.104E-01 0.148E+00
RMM: 5 -0.158693697683E+04 0.97506E-01 -0.16421E-02 2459 0.743E-02 0.132E+00
RMM: 6 -0.158689370110E+04 0.43276E-01 -0.70349E-03 2641 0.424E-02 0.555E-01
RMM: 7 -0.158689049322E+04 0.32079E-02 -0.34478E-03 2487 0.352E-02 0.406E-01
RMM: 8 -0.158689475678E+04 -0.42636E-02 -0.28181E-03 2564 0.288E-02 0.505E-01
RMM: 9 -0.158688858434E+04 0.61724E-02 -0.17280E-03 2536 0.240E-02 0.248E-01
RMM: 10 -0.158688780743E+04 0.77691E-03 -0.91358E-04 2477 0.199E-02 0.144E-01
RMM: 11 -0.158688765292E+04 0.15451E-03 -0.47183E-04 2444 0.145E-02 0.101E-01
RMM: 12 -0.158688756863E+04 0.84288E-04 -0.17816E-04 2341 0.909E-03 0.662E-02
RMM: 13 -0.158688749730E+04 0.71333E-04 -0.63714E-05 2099 0.529E-03 0.265E-02
RMM: 14 -0.158688749276E+04 0.45402E-05 -0.22722E-05 1531 0.280E-03
1211 T= 1484. E= -.14731787E+04 F= -.15868875E+04 E0= -.15869270E+04 EK= 0.55063E+02 SP= 0.59E+02 SK= 0.68E-01
Information: wavefunction orthogonal band 1210 0.8622
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158669539192E+04 0.19211E+00 -0.12797E+00 2420 0.786E-01 0.586E-01
RMM: 2 -0.158686196904E+04 -0.16658E+00 -0.37201E-01 2923 0.308E-01 0.224E+00
RMM: 3 -0.158678301092E+04 0.78958E-01 -0.57888E-02 2578 0.137E-01 0.141E+00
RMM: 4 -0.158693682869E+04 -0.15382E+00 -0.35096E-02 2633 0.956E-02 0.256E+00
RMM: 5 -0.158676834653E+04 0.16848E+00 -0.15233E-02 2510 0.690E-02 0.127E+00
RMM: 6 -0.158674791127E+04 0.20435E-01 -0.11122E-02 2596 0.549E-02 0.587E-01
RMM: 7 -0.158673399049E+04 0.13921E-01 -0.37771E-03 2476 0.363E-02 0.284E-01
RMM: 8 -0.158673726014E+04 -0.32697E-02 -0.24940E-03 2555 0.279E-02 0.359E-01
RMM: 9 -0.158673597699E+04 0.12831E-02 -0.20242E-03 2583 0.234E-02 0.314E-01
RMM: 10 -0.158673298727E+04 0.29897E-02 -0.10417E-03 2504 0.198E-02 0.155E-01
RMM: 11 -0.158673280967E+04 0.17760E-03 -0.51870E-04 2473 0.148E-02 0.132E-01
RMM: 12 -0.158673260893E+04 0.20073E-03 -0.19828E-04 2343 0.978E-03 0.593E-02
RMM: 13 -0.158673257656E+04 0.32378E-04 -0.61903E-05 2083 0.523E-03 0.377E-02
RMM: 14 -0.158673256856E+04 0.79979E-05 -0.27013E-05 1597 0.314E-03
1212 T= 1469. E= -.14731741E+04 F= -.15867326E+04 E0= -.15867687E+04 EK= 0.54494E+02 SP= 0.59E+02 SK= 0.62E-01
Information: wavefunction orthogonal band 1206 0.8841
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158651639938E+04 0.21618E+00 -0.13187E+00 2422 0.810E-01 0.575E-01
RMM: 2 -0.158694010888E+04 -0.42371E+00 -0.37475E-01 2876 0.317E-01 0.374E+00
RMM: 3 -0.158656839808E+04 0.37171E+00 -0.70382E-02 2530 0.152E-01 0.104E+00
RMM: 4 -0.158665837556E+04 -0.89977E-01 -0.41460E-02 2654 0.105E-01 0.152E+00
RMM: 5 -0.158670671759E+04 -0.48342E-01 -0.19627E-02 2512 0.732E-02 0.270E+00
RMM: 6 -0.158655813458E+04 0.14858E+00 -0.97479E-03 2504 0.589E-02 0.494E-01
RMM: 7 -0.158655765271E+04 0.48186E-03 -0.56384E-03 2532 0.430E-02 0.423E-01
RMM: 8 -0.158656273078E+04 -0.50781E-02 -0.51027E-03 2636 0.330E-02 0.408E-01
RMM: 9 -0.158655405406E+04 0.86767E-02 -0.32133E-03 2624 0.279E-02 0.267E-01
RMM: 10 -0.158655182589E+04 0.22282E-02 -0.11594E-03 2463 0.220E-02 0.135E-01
RMM: 11 -0.158655182762E+04 -0.17256E-05 -0.54701E-04 2455 0.150E-02 0.112E-01
RMM: 12 -0.158655163213E+04 0.19548E-03 -0.21090E-04 2404 0.968E-03 0.646E-02
RMM: 13 -0.158655154675E+04 0.85380E-04 -0.70658E-05 2130 0.531E-03 0.405E-02
RMM: 14 -0.158655152249E+04 0.24269E-04 -0.31711E-05 1648 0.338E-03 0.257E-02
RMM: 15 -0.158655151783E+04 0.46516E-05 -0.13636E-05 1375 0.234E-03
1213 T= 1454. E= -.14731637E+04 F= -.15865515E+04 E0= -.15865812E+04 EK= 0.53937E+02 SP= 0.59E+02 SK= 0.51E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158653353173E+04 0.17991E-01 -0.13718E+00 2420 0.825E-01 0.585E-01
RMM: 2 -0.158657867535E+04 -0.45144E-01 -0.36981E-01 2933 0.313E-01 0.688E-01
RMM: 3 -0.158700400311E+04 -0.42533E+00 -0.69810E-02 2615 0.144E-01 0.397E+00
RMM: 4 -0.158659924617E+04 0.40476E+00 -0.30800E-02 2469 0.106E-01 0.129E+00
RMM: 5 -0.158660063654E+04 -0.13904E-02 -0.13928E-02 2523 0.718E-02 0.144E+00
RMM: 6 -0.158662625367E+04 -0.25617E-01 -0.92903E-03 2601 0.478E-02 0.123E+00
RMM: 7 -0.158657391920E+04 0.52334E-01 -0.47762E-03 2514 0.394E-02 0.392E-01
RMM: 8 -0.158657264774E+04 0.12715E-02 -0.21590E-03 2478 0.295E-02 0.286E-01
RMM: 9 -0.158657612083E+04 -0.34731E-02 -0.18817E-03 2549 0.247E-02 0.395E-01
RMM: 10 -0.158657245042E+04 0.36704E-02 -0.14743E-03 2586 0.209E-02 0.204E-01
RMM: 11 -0.158657188404E+04 0.56638E-03 -0.81932E-04 2515 0.174E-02 0.140E-01
RMM: 12 -0.158657136234E+04 0.52170E-03 -0.33977E-04 2446 0.120E-02 0.737E-02
RMM: 13 -0.158657121328E+04 0.14905E-03 -0.10207E-04 2308 0.680E-03 0.312E-02
RMM: 14 -0.158657120686E+04 0.64291E-05 -0.37683E-05 1682 0.363E-03
1214 T= 1446. E= -.14731420E+04 F= -.15865712E+04 E0= -.15865938E+04 EK= 0.53635E+02 SP= 0.60E+02 SK= 0.40E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158697673123E+04 -0.40552E+00 -0.13381E+00 2420 0.803E-01 0.599E-01
RMM: 2 -0.158712060835E+04 -0.14388E+00 -0.38788E-01 2943 0.311E-01 0.191E+00
RMM: 3 -0.158709717668E+04 0.23432E-01 -0.57014E-02 2607 0.134E-01 0.206E+00
RMM: 4 -0.158715649174E+04 -0.59315E-01 -0.46980E-02 2625 0.108E-01 0.171E+00
RMM: 5 -0.158716831022E+04 -0.11818E-01 -0.23402E-02 2504 0.855E-02 0.245E+00
RMM: 6 -0.158703841828E+04 0.12989E+00 -0.11847E-02 2501 0.613E-02 0.805E-01
RMM: 7 -0.158702255865E+04 0.15860E-01 -0.62167E-03 2555 0.453E-02 0.419E-01
RMM: 8 -0.158702288867E+04 -0.33002E-03 -0.40623E-03 2583 0.316E-02 0.519E-01
RMM: 9 -0.158701717925E+04 0.57094E-02 -0.19878E-03 2491 0.274E-02 0.266E-01
RMM: 10 -0.158701655246E+04 0.62679E-03 -0.10674E-03 2476 0.214E-02 0.179E-01
RMM: 11 -0.158701653157E+04 0.20896E-04 -0.67141E-04 2490 0.166E-02 0.162E-01
RMM: 12 -0.158701620604E+04 0.32552E-03 -0.29002E-04 2410 0.117E-02 0.596E-02
RMM: 13 -0.158701617289E+04 0.33158E-04 -0.10359E-04 2338 0.638E-03 0.436E-02
RMM: 14 -0.158701613405E+04 0.38838E-04 -0.39420E-05 1731 0.378E-03 0.194E-02
RMM: 15 -0.158701612724E+04 0.68108E-05 -0.15696E-05 1393 0.249E-03
1215 T= 1449. E= -.14731563E+04 F= -.15870161E+04 E0= -.15870310E+04 EK= 0.53772E+02 SP= 0.60E+02 SK= 0.29E-01
Information: wavefunction orthogonal band 1204 0.8961
Information: wavefunction orthogonal band 1210 0.8882
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158768406268E+04 -0.66793E+00 -0.13113E+00 2420 0.786E-01 0.564E-01
RMM: 2 -0.158772621371E+04 -0.42151E-01 -0.39654E-01 2968 0.309E-01 0.623E-01
RMM: 3 -0.158822381986E+04 -0.49761E+00 -0.70638E-02 2564 0.148E-01 0.480E+00
RMM: 4 -0.158774489698E+04 0.47892E+00 -0.31116E-02 2456 0.107E-01 0.936E-01
RMM: 5 -0.158774425293E+04 0.64405E-03 -0.12750E-02 2561 0.699E-02 0.591E-01
RMM: 6 -0.158775603215E+04 -0.11779E-01 -0.62344E-03 2627 0.383E-02 0.106E+00
RMM: 7 -0.158773216387E+04 0.23868E-01 -0.34250E-03 2510 0.309E-02 0.538E-01
RMM: 8 -0.158773084026E+04 0.13236E-02 -0.25819E-03 2557 0.293E-02 0.406E-01
RMM: 9 -0.158772699781E+04 0.38425E-02 -0.15162E-03 2535 0.216E-02 0.271E-01
RMM: 10 -0.158772558082E+04 0.14170E-02 -0.88325E-04 2501 0.188E-02 0.187E-01
RMM: 11 -0.158772548751E+04 0.93302E-04 -0.62006E-04 2502 0.163E-02 0.129E-01
RMM: 12 -0.158772534288E+04 0.14463E-03 -0.28886E-04 2448 0.112E-02 0.672E-02
RMM: 13 -0.158772522067E+04 0.12221E-03 -0.89504E-05 2290 0.627E-03 0.377E-02
RMM: 14 -0.158772519049E+04 0.30183E-04 -0.31062E-05 1652 0.329E-03 0.242E-02
RMM: 15 -0.158772518160E+04 0.88904E-05 -0.10787E-05 1371 0.213E-03
1216 T= 1461. E= -.14731969E+04 F= -.15877252E+04 E0= -.15877337E+04 EK= 0.54189E+02 SP= 0.60E+02 SK= 0.21E-01
Information: wavefunction orthogonal band 1206 0.8778
Information: wavefunction orthogonal band 1207 0.8949
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158815101071E+04 -0.42582E+00 -0.12936E+00 2420 0.790E-01 0.605E-01
RMM: 2 -0.158834143554E+04 -0.19042E+00 -0.39042E-01 2947 0.311E-01 0.239E+00
RMM: 3 -0.158824418852E+04 0.97247E-01 -0.57663E-02 2591 0.135E-01 0.175E+00
RMM: 4 -0.158834432313E+04 -0.10013E+00 -0.47062E-02 2623 0.109E-01 0.174E+00
RMM: 5 -0.158840150058E+04 -0.57177E-01 -0.24347E-02 2509 0.843E-02 0.299E+00
RMM: 6 -0.158819540592E+04 0.20609E+00 -0.12108E-02 2504 0.639E-02 0.476E-01
RMM: 7 -0.158819881866E+04 -0.34127E-02 -0.52848E-03 2560 0.424E-02 0.439E-01
RMM: 8 -0.158819560725E+04 0.32114E-02 -0.36191E-03 2606 0.290E-02 0.422E-01
RMM: 9 -0.158819100588E+04 0.46014E-02 -0.14983E-03 2467 0.238E-02 0.196E-01
RMM: 10 -0.158819074157E+04 0.26431E-03 -0.83893E-04 2472 0.187E-02 0.183E-01
RMM: 11 -0.158819066536E+04 0.76213E-04 -0.51156E-04 2471 0.150E-02 0.127E-01
RMM: 12 -0.158819047658E+04 0.18878E-03 -0.22966E-04 2416 0.103E-02 0.650E-02
RMM: 13 -0.158819041246E+04 0.64118E-04 -0.83921E-05 2251 0.602E-03 0.406E-02
RMM: 14 -0.158819039009E+04 0.22369E-04 -0.31833E-05 1655 0.336E-03 0.255E-02
RMM: 15 -0.158819038031E+04 0.97802E-05 -0.13714E-05 1375 0.231E-03
1217 T= 1467. E= -.14732259E+04 F= -.15881904E+04 E0= -.15881951E+04 EK= 0.54408E+02 SP= 0.61E+02 SK= 0.16E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158796667991E+04 0.22371E+00 -0.13872E+00 2421 0.820E-01 0.599E-01
RMM: 2 -0.158806191230E+04 -0.95232E-01 -0.39134E-01 2934 0.321E-01 0.120E+00
RMM: 3 -0.158819368083E+04 -0.13177E+00 -0.61834E-02 2663 0.135E-01 0.299E+00
RMM: 4 -0.158814910227E+04 0.44579E-01 -0.46130E-02 2549 0.113E-01 0.173E+00
RMM: 5 -0.158806041394E+04 0.88688E-01 -0.19096E-02 2469 0.838E-02 0.159E+00
RMM: 6 -0.158804657058E+04 0.13843E-01 -0.98708E-03 2562 0.522E-02 0.114E+00
RMM: 7 -0.158801203444E+04 0.34536E-01 -0.56101E-03 2516 0.431E-02 0.400E-01
RMM: 8 -0.158801533093E+04 -0.32965E-02 -0.39051E-03 2589 0.319E-02 0.541E-01
RMM: 9 -0.158800776791E+04 0.75630E-02 -0.18703E-03 2490 0.261E-02 0.228E-01
RMM: 10 -0.158800749195E+04 0.27596E-03 -0.12772E-03 2542 0.217E-02 0.191E-01
RMM: 11 -0.158800736619E+04 0.12576E-03 -0.73070E-04 2494 0.171E-02 0.180E-01
RMM: 12 -0.158800695786E+04 0.40833E-03 -0.33535E-04 2432 0.126E-02 0.677E-02
RMM: 13 -0.158800690119E+04 0.56669E-04 -0.10521E-04 2298 0.706E-03 0.416E-02
RMM: 14 -0.158800688693E+04 0.14260E-04 -0.39303E-05 1740 0.388E-03 0.249E-02
RMM: 15 -0.158800688083E+04 0.61039E-05 -0.17359E-05 1418 0.261E-03
1218 T= 1457. E= -.14732167E+04 F= -.15880069E+04 E0= -.15880084E+04 EK= 0.54047E+02 SP= 0.61E+02 SK= 0.11E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158719931486E+04 0.80757E+00 -0.14360E+00 2420 0.833E-01 0.585E-01
RMM: 2 -0.158731199410E+04 -0.11268E+00 -0.39956E-01 2932 0.327E-01 0.145E+00
RMM: 3 -0.158736287824E+04 -0.50884E-01 -0.61492E-02 2663 0.136E-01 0.237E+00
RMM: 4 -0.158739239259E+04 -0.29514E-01 -0.46297E-02 2575 0.112E-01 0.211E+00
RMM: 5 -0.158742890053E+04 -0.36508E-01 -0.23525E-02 2496 0.875E-02 0.253E+00
RMM: 6 -0.158725165575E+04 0.17724E+00 -0.98121E-03 2503 0.576E-02 0.766E-01
RMM: 7 -0.158724707839E+04 0.45774E-02 -0.57260E-03 2553 0.435E-02 0.425E-01
RMM: 8 -0.158724728245E+04 -0.20406E-03 -0.38986E-03 2561 0.320E-02 0.518E-01
RMM: 9 -0.158724137144E+04 0.59110E-02 -0.18315E-03 2479 0.268E-02 0.224E-01
RMM: 10 -0.158724133103E+04 0.40409E-04 -0.11619E-03 2507 0.217E-02 0.170E-01
RMM: 11 -0.158724112314E+04 0.20789E-03 -0.62012E-04 2464 0.163E-02 0.135E-01
RMM: 12 -0.158724090135E+04 0.22179E-03 -0.28740E-04 2438 0.112E-02 0.777E-02
RMM: 13 -0.158724075800E+04 0.14335E-03 -0.96679E-05 2293 0.665E-03 0.409E-02
RMM: 14 -0.158724074563E+04 0.12375E-04 -0.36141E-05 1682 0.367E-03 0.268E-02
RMM: 15 -0.158724074066E+04 0.49640E-05 -0.14101E-05 1385 0.235E-03
1219 T= 1433. E= -.14731815E+04 F= -.15872407E+04 E0= -.15872368E+04 EK= 0.53168E+02 SP= 0.61E+02 SK= 0.54E-02
Information: wavefunction orthogonal band 1210 0.8515
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158631095964E+04 0.92979E+00 -0.13807E+00 2420 0.818E-01 0.538E-01
RMM: 2 -0.158637847643E+04 -0.67517E-01 -0.38660E-01 2935 0.319E-01 0.109E+00
RMM: 3 -0.158650698551E+04 -0.12851E+00 -0.59737E-02 2690 0.133E-01 0.249E+00
RMM: 4 -0.158641902555E+04 0.87960E-01 -0.27138E-02 2524 0.936E-02 0.188E+00
RMM: 5 -0.158643028944E+04 -0.11264E-01 -0.12432E-02 2494 0.661E-02 0.160E+00
RMM: 6 -0.158635981528E+04 0.70474E-01 -0.64360E-03 2606 0.427E-02 0.529E-01
RMM: 7 -0.158635925650E+04 0.55878E-03 -0.40726E-03 2552 0.350E-02 0.412E-01
RMM: 8 -0.158635839253E+04 0.86397E-03 -0.33091E-03 2584 0.295E-02 0.526E-01
RMM: 9 -0.158635252119E+04 0.58713E-02 -0.18733E-03 2524 0.264E-02 0.232E-01
RMM: 10 -0.158635221811E+04 0.30308E-03 -0.11267E-03 2498 0.215E-02 0.167E-01
RMM: 11 -0.158635189496E+04 0.32315E-03 -0.58043E-04 2454 0.159E-02 0.133E-01
RMM: 12 -0.158635171182E+04 0.18314E-03 -0.23996E-04 2384 0.106E-02 0.781E-02
RMM: 13 -0.158635165800E+04 0.53826E-04 -0.82122E-05 2272 0.612E-03 0.405E-02
RMM: 14 -0.158635164207E+04 0.15930E-04 -0.30705E-05 1654 0.339E-03 0.226E-02
RMM: 15 -0.158635163455E+04 0.75201E-05 -0.11334E-05 1375 0.214E-03
1220 T= 1408. E= -.14731444E+04 F= -.15863516E+04 E0= -.15863403E+04 EK= 0.52229E+02 SP= 0.61E+02 SK= 0.89E-03
Information: wavefunction orthogonal band 1209 0.8741
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158577959790E+04 0.57204E+00 -0.12987E+00 2422 0.793E-01 0.541E-01
RMM: 2 -0.158587059110E+04 -0.90993E-01 -0.38097E-01 2936 0.309E-01 0.137E+00
RMM: 3 -0.158591383166E+04 -0.43241E-01 -0.53950E-02 2666 0.129E-01 0.198E+00
RMM: 4 -0.158588473907E+04 0.29093E-01 -0.27643E-02 2586 0.917E-02 0.163E+00
RMM: 5 -0.158585865311E+04 0.26086E-01 -0.12738E-02 2485 0.670E-02 0.140E+00
RMM: 6 -0.158584319908E+04 0.15454E-01 -0.68385E-03 2626 0.416E-02 0.835E-01
RMM: 7 -0.158582108060E+04 0.22118E-01 -0.35860E-03 2503 0.358E-02 0.325E-01
RMM: 8 -0.158583053249E+04 -0.94519E-02 -0.36678E-03 2643 0.298E-02 0.551E-01
RMM: 9 -0.158582043219E+04 0.10100E-01 -0.22939E-03 2578 0.260E-02 0.278E-01
RMM: 10 -0.158581922194E+04 0.12102E-02 -0.11534E-03 2508 0.214E-02 0.141E-01
RMM: 11 -0.158581920187E+04 0.20073E-04 -0.55903E-04 2467 0.152E-02 0.118E-01
RMM: 12 -0.158581898361E+04 0.21826E-03 -0.22335E-04 2378 0.100E-02 0.667E-02
RMM: 13 -0.158581891895E+04 0.64653E-04 -0.71208E-05 2188 0.565E-03 0.310E-02
RMM: 14 -0.158581891220E+04 0.67513E-05 -0.28177E-05 1613 0.315E-03
1221 T= 1394. E= -.14731268E+04 F= -.15858189E+04 E0= -.15858013E+04 EK= 0.51707E+02 SP= 0.61E+02 SK= 0.62E-03
Information: wavefunction orthogonal band 1207 0.8904
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158577427521E+04 0.44644E-01 -0.11755E+00 2420 0.761E-01 0.544E-01
RMM: 2 -0.158616416231E+04 -0.38989E+00 -0.35813E-01 2902 0.300E-01 0.339E+00
RMM: 3 -0.158583834132E+04 0.32582E+00 -0.61151E-02 2554 0.140E-01 0.124E+00
RMM: 4 -0.158590655481E+04 -0.68213E-01 -0.47458E-02 2647 0.106E-01 0.184E+00
RMM: 5 -0.158581865723E+04 0.87898E-01 -0.16423E-02 2458 0.767E-02 0.583E-01
RMM: 6 -0.158581549136E+04 0.31659E-02 -0.63150E-03 2551 0.449E-02 0.614E-01
RMM: 7 -0.158582308777E+04 -0.75964E-02 -0.32177E-03 2685 0.253E-02 0.721E-01
RMM: 8 -0.158582241069E+04 0.67708E-03 -0.39838E-03 2715 0.302E-02 0.626E-01
RMM: 9 -0.158580989754E+04 0.12513E-01 -0.25138E-03 2616 0.275E-02 0.237E-01
RMM: 10 -0.158580888851E+04 0.10090E-02 -0.11240E-03 2508 0.204E-02 0.164E-01
RMM: 11 -0.158580869467E+04 0.19385E-03 -0.55281E-04 2490 0.147E-02 0.140E-01
RMM: 12 -0.158580846816E+04 0.22651E-03 -0.21523E-04 2364 0.993E-03 0.633E-02
RMM: 13 -0.158580841951E+04 0.48648E-04 -0.72066E-05 2182 0.559E-03 0.398E-02
RMM: 14 -0.158580840447E+04 0.15041E-04 -0.32178E-05 1662 0.350E-03 0.228E-02
RMM: 15 -0.158580839921E+04 0.52563E-05 -0.14373E-05 1379 0.241E-03
1222 T= 1395. E= -.14731386E+04 F= -.15858084E+04 E0= -.15857869E+04 EK= 0.51769E+02 SP= 0.61E+02 SK= 0.69E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158610212950E+04 -0.29373E+00 -0.12178E+00 2420 0.767E-01 0.552E-01
RMM: 2 -0.158626033982E+04 -0.15821E+00 -0.35534E-01 2935 0.300E-01 0.210E+00
RMM: 3 -0.158619561100E+04 0.64729E-01 -0.51405E-02 2594 0.128E-01 0.163E+00
RMM: 4 -0.158623464349E+04 -0.39032E-01 -0.37483E-02 2588 0.102E-01 0.212E+00
RMM: 5 -0.158618131348E+04 0.53330E-01 -0.16950E-02 2484 0.773E-02 0.142E+00
RMM: 6 -0.158616546357E+04 0.15850E-01 -0.74717E-03 2575 0.457E-02 0.954E-01
RMM: 7 -0.158613995168E+04 0.25512E-01 -0.34048E-03 2476 0.365E-02 0.318E-01
RMM: 8 -0.158614792233E+04 -0.79707E-02 -0.32247E-03 2587 0.292E-02 0.552E-01
RMM: 9 -0.158613912480E+04 0.87975E-02 -0.22319E-03 2577 0.261E-02 0.274E-01
RMM: 10 -0.158613810291E+04 0.10219E-02 -0.93205E-04 2466 0.202E-02 0.152E-01
RMM: 11 -0.158613817330E+04 -0.70394E-04 -0.59484E-04 2500 0.153E-02 0.132E-01
RMM: 12 -0.158613794057E+04 0.23273E-03 -0.24943E-04 2417 0.105E-02 0.647E-02
RMM: 13 -0.158613786647E+04 0.74099E-04 -0.82164E-05 2239 0.602E-03 0.407E-02
RMM: 14 -0.158613783983E+04 0.26648E-04 -0.32339E-05 1654 0.334E-03 0.276E-02
RMM: 15 -0.158613782887E+04 0.10953E-04 -0.14454E-05 1375 0.239E-03 0.188E-02
RMM: 16 -0.158613782578E+04 0.30951E-05 -0.74500E-06 1371 0.176E-03
1223 T= 1408. E= -.14731616E+04 F= -.15861378E+04 E0= -.15861155E+04 EK= 0.52249E+02 SP= 0.61E+02 SK= 0.19E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158652885343E+04 -0.39102E+00 -0.13188E+00 2421 0.797E-01 0.584E-01
RMM: 2 -0.158656339885E+04 -0.34545E-01 -0.36231E-01 2944 0.309E-01 0.370E-01
RMM: 3 -0.158703466766E+04 -0.47127E+00 -0.68666E-02 2565 0.145E-01 0.424E+00
RMM: 4 -0.158660392507E+04 0.43074E+00 -0.28385E-02 2475 0.998E-02 0.121E+00
RMM: 5 -0.158660725277E+04 -0.33277E-02 -0.14973E-02 2598 0.684E-02 0.111E+00
RMM: 6 -0.158658120721E+04 0.26046E-01 -0.54415E-03 2582 0.388E-02 0.102E+00
RMM: 7 -0.158656893164E+04 0.12276E-01 -0.45457E-03 2553 0.379E-02 0.393E-01
RMM: 8 -0.158658122909E+04 -0.12297E-01 -0.38662E-03 2633 0.306E-02 0.601E-01
RMM: 9 -0.158656748142E+04 0.13748E-01 -0.20920E-03 2554 0.244E-02 0.252E-01
RMM: 10 -0.158656655563E+04 0.92578E-03 -0.11050E-03 2503 0.209E-02 0.201E-01
RMM: 11 -0.158656644006E+04 0.11558E-03 -0.75488E-04 2515 0.174E-02 0.164E-01
RMM: 12 -0.158656619310E+04 0.24695E-03 -0.34251E-04 2437 0.127E-02 0.841E-02
RMM: 13 -0.158656611964E+04 0.73464E-04 -0.11604E-04 2315 0.724E-03 0.463E-02
RMM: 14 -0.158656609104E+04 0.28597E-04 -0.36466E-05 1729 0.387E-03 0.265E-02
RMM: 15 -0.158656608237E+04 0.86723E-05 -0.16217E-05 1387 0.248E-03
1224 T= 1427. E= -.14731664E+04 F= -.15865661E+04 E0= -.15865451E+04 EK= 0.52927E+02 SP= 0.60E+02 SK= 0.33E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158702352159E+04 -0.45743E+00 -0.13822E+00 2421 0.817E-01 0.595E-01
RMM: 2 -0.158708613730E+04 -0.62616E-01 -0.37291E-01 2941 0.317E-01 0.105E+00
RMM: 3 -0.158731022734E+04 -0.22409E+00 -0.62376E-02 2654 0.135E-01 0.316E+00
RMM: 4 -0.158719944978E+04 0.11078E+00 -0.29198E-02 2474 0.998E-02 0.219E+00
RMM: 5 -0.158710256883E+04 0.96881E-01 -0.11566E-02 2506 0.647E-02 0.132E+00
RMM: 6 -0.158706708693E+04 0.35482E-01 -0.74990E-03 2534 0.493E-02 0.471E-01
RMM: 7 -0.158706553081E+04 0.15561E-02 -0.39909E-03 2519 0.369E-02 0.410E-01
RMM: 8 -0.158707349201E+04 -0.79612E-02 -0.31139E-03 2568 0.295E-02 0.461E-01
RMM: 9 -0.158706481837E+04 0.86736E-02 -0.22006E-03 2581 0.231E-02 0.256E-01
RMM: 10 -0.158706277712E+04 0.20412E-02 -0.12680E-03 2537 0.209E-02 0.206E-01
RMM: 11 -0.158706214617E+04 0.63095E-03 -0.62506E-04 2460 0.165E-02 0.131E-01
RMM: 12 -0.158706195503E+04 0.19114E-03 -0.22596E-04 2400 0.106E-02 0.602E-02
RMM: 13 -0.158706192884E+04 0.26195E-04 -0.72996E-05 2188 0.545E-03 0.437E-02
RMM: 14 -0.158706190870E+04 0.20136E-04 -0.30647E-05 1640 0.334E-03 0.227E-02
RMM: 15 -0.158706190546E+04 0.32383E-05 -0.12999E-05 1374 0.227E-03
1225 T= 1449. E= -.14731660E+04 F= -.15870619E+04 E0= -.15870426E+04 EK= 0.53747E+02 SP= 0.60E+02 SK= 0.47E-01
Information: wavefunction orthogonal band 1207 0.8653
Information: wavefunction orthogonal band 1209 0.8777
Information: wavefunction orthogonal band 1210 0.8767
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158762930440E+04 -0.56740E+00 -0.12643E+00 2420 0.792E-01 0.560E-01
RMM: 2 -0.158768553887E+04 -0.56234E-01 -0.34141E-01 2942 0.303E-01 0.889E-01
RMM: 3 -0.158794057839E+04 -0.25504E+00 -0.57372E-02 2605 0.132E-01 0.331E+00
RMM: 4 -0.158779260898E+04 0.14797E+00 -0.37608E-02 2561 0.103E-01 0.141E+00
RMM: 5 -0.158784154053E+04 -0.48932E-01 -0.20762E-02 2551 0.766E-02 0.308E+00
RMM: 6 -0.158766892062E+04 0.17262E+00 -0.11758E-02 2516 0.629E-02 0.506E-01
RMM: 7 -0.158767190632E+04 -0.29857E-02 -0.65283E-03 2602 0.435E-02 0.377E-01
RMM: 8 -0.158767122279E+04 0.68353E-03 -0.34544E-03 2542 0.297E-02 0.538E-01
RMM: 9 -0.158766450094E+04 0.67218E-02 -0.15394E-03 2460 0.251E-02 0.192E-01
RMM: 10 -0.158766449832E+04 0.26262E-05 -0.88687E-04 2456 0.197E-02 0.187E-01
RMM: 11 -0.158766448027E+04 0.18045E-04 -0.58638E-04 2476 0.159E-02 0.171E-01
RMM: 12 -0.158766422496E+04 0.25531E-03 -0.30164E-04 2433 0.118E-02 0.808E-02
RMM: 13 -0.158766415355E+04 0.71408E-04 -0.10627E-04 2317 0.709E-03 0.454E-02
RMM: 14 -0.158766414084E+04 0.12709E-04 -0.41507E-05 1733 0.387E-03 0.324E-02
RMM: 15 -0.158766413317E+04 0.76698E-05 -0.16811E-05 1426 0.252E-03
1226 T= 1474. E= -.14731884E+04 F= -.15876641E+04 E0= -.15876456E+04 EK= 0.54700E+02 SP= 0.60E+02 SK= 0.57E-01
Information: wavefunction orthogonal band 1204 0.8882
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158813654483E+04 -0.47240E+00 -0.12334E+00 2420 0.786E-01 0.573E-01
RMM: 2 -0.158826414950E+04 -0.12760E+00 -0.34144E-01 2922 0.300E-01 0.189E+00
RMM: 3 -0.158824303019E+04 0.21119E-01 -0.52846E-02 2615 0.129E-01 0.186E+00
RMM: 4 -0.158849607278E+04 -0.25304E+00 -0.42883E-02 2647 0.984E-02 0.254E+00
RMM: 5 -0.158824208522E+04 0.25399E+00 -0.17874E-02 2510 0.735E-02 0.181E+00
RMM: 6 -0.158817519549E+04 0.66890E-01 -0.11842E-02 2552 0.600E-02 0.445E-01
RMM: 7 -0.158817544792E+04 -0.25243E-03 -0.53877E-03 2575 0.398E-02 0.393E-01
RMM: 8 -0.158817998014E+04 -0.45322E-02 -0.33667E-03 2546 0.301E-02 0.505E-01
RMM: 9 -0.158817190487E+04 0.80753E-02 -0.16075E-03 2494 0.233E-02 0.199E-01
RMM: 10 -0.158817162793E+04 0.27694E-03 -0.87605E-04 2457 0.191E-02 0.179E-01
RMM: 11 -0.158817131677E+04 0.31116E-03 -0.55409E-04 2461 0.157E-02 0.114E-01
RMM: 12 -0.158817116811E+04 0.14867E-03 -0.23422E-04 2410 0.107E-02 0.552E-02
RMM: 13 -0.158817114439E+04 0.23713E-04 -0.84390E-05 2287 0.573E-03 0.440E-02
RMM: 14 -0.158817112601E+04 0.18383E-04 -0.31723E-05 1657 0.346E-03 0.276E-02
RMM: 15 -0.158817111937E+04 0.66423E-05 -0.14657E-05 1385 0.241E-03
1227 T= 1498. E= -.14732122E+04 F= -.15881711E+04 E0= -.15881513E+04 EK= 0.55587E+02 SP= 0.59E+02 SK= 0.61E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158825835664E+04 -0.87231E-01 -0.12928E+00 2421 0.814E-01 0.627E-01
RMM: 2 -0.158849121017E+04 -0.23285E+00 -0.35088E-01 2908 0.307E-01 0.241E+00
RMM: 3 -0.158835119105E+04 0.14002E+00 -0.59411E-02 2597 0.136E-01 0.188E+00
RMM: 4 -0.158847009394E+04 -0.11890E+00 -0.55291E-02 2604 0.117E-01 0.178E+00
RMM: 5 -0.158843758248E+04 0.32511E-01 -0.22281E-02 2478 0.841E-02 0.221E+00
RMM: 6 -0.158829838684E+04 0.13920E+00 -0.75426E-03 2497 0.502E-02 0.696E-01
RMM: 7 -0.158830284977E+04 -0.44629E-02 -0.54814E-03 2569 0.414E-02 0.525E-01
RMM: 8 -0.158829585469E+04 0.69951E-02 -0.34240E-03 2535 0.321E-02 0.413E-01
RMM: 9 -0.158829345472E+04 0.24000E-02 -0.15113E-03 2464 0.245E-02 0.211E-01
RMM: 10 -0.158829320191E+04 0.25281E-03 -0.97825E-04 2476 0.199E-02 0.189E-01
RMM: 11 -0.158829295996E+04 0.24195E-03 -0.60093E-04 2472 0.162E-02 0.153E-01
RMM: 12 -0.158829277238E+04 0.18758E-03 -0.26606E-04 2416 0.111E-02 0.681E-02
RMM: 13 -0.158829268591E+04 0.86471E-04 -0.10569E-04 2327 0.650E-03 0.458E-02
RMM: 14 -0.158829266417E+04 0.21744E-04 -0.43920E-05 1789 0.390E-03 0.297E-02
RMM: 15 -0.158829264155E+04 0.22622E-04 -0.20919E-05 1490 0.280E-03 0.175E-02
RMM: 16 -0.158829263751E+04 0.40420E-05 -0.10635E-05 1373 0.201E-03
1228 T= 1513. E= -.14732082E+04 F= -.15882926E+04 E0= -.15882684E+04 EK= 0.56122E+02 SP= 0.59E+02 SK= 0.59E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158794708682E+04 0.34555E+00 -0.13355E+00 2420 0.818E-01 0.628E-01
RMM: 2 -0.158825202519E+04 -0.30494E+00 -0.38155E-01 2911 0.315E-01 0.290E+00
RMM: 3 -0.158804021853E+04 0.21181E+00 -0.64184E-02 2542 0.144E-01 0.181E+00
RMM: 4 -0.158825354170E+04 -0.21332E+00 -0.60259E-02 2629 0.117E-01 0.238E+00
RMM: 5 -0.158835435247E+04 -0.10081E+00 -0.36863E-02 2529 0.987E-02 0.401E+00
RMM: 6 -0.158799422593E+04 0.36013E+00 -0.24207E-02 2554 0.883E-02 0.571E-01
RMM: 7 -0.158799844113E+04 -0.42152E-02 -0.92755E-03 2572 0.532E-02 0.508E-01
RMM: 8 -0.158798975736E+04 0.86838E-02 -0.43326E-03 2522 0.343E-02 0.487E-01
RMM: 9 -0.158798530405E+04 0.44533E-02 -0.20887E-03 2480 0.285E-02 0.246E-01
RMM: 10 -0.158798475504E+04 0.54901E-03 -0.95373E-04 2441 0.205E-02 0.177E-01
RMM: 11 -0.158798501211E+04 -0.25708E-03 -0.70070E-04 2502 0.163E-02 0.182E-01
RMM: 12 -0.158798451490E+04 0.49722E-03 -0.36826E-04 2460 0.127E-02 0.830E-02
RMM: 13 -0.158798445842E+04 0.56476E-04 -0.12643E-04 2322 0.765E-03 0.524E-02
RMM: 14 -0.158798443069E+04 0.27729E-04 -0.57005E-05 1956 0.432E-03 0.403E-02
RMM: 15 -0.158798440966E+04 0.21028E-04 -0.21861E-05 1536 0.295E-03 0.212E-02
RMM: 16 -0.158798440389E+04 0.57768E-05 -0.10351E-05 1373 0.207E-03
1229 T= 1516. E= -.14731959E+04 F= -.15879844E+04 E0= -.15879542E+04 EK= 0.56227E+02 SP= 0.59E+02 SK= 0.55E-01
Information: wavefunction orthogonal band 1210 0.8827
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158737034662E+04 0.61406E+00 -0.13225E+00 2420 0.812E-01 0.606E-01
RMM: 2 -0.158744070645E+04 -0.70360E-01 -0.36542E-01 2936 0.309E-01 0.117E+00
RMM: 3 -0.158761439142E+04 -0.17368E+00 -0.58731E-02 2628 0.133E-01 0.292E+00
RMM: 4 -0.158755247299E+04 0.61918E-01 -0.44742E-02 2522 0.111E-01 0.173E+00
RMM: 5 -0.158757553167E+04 -0.23059E-01 -0.20610E-02 2497 0.800E-02 0.258E+00
RMM: 6 -0.158741670481E+04 0.15883E+00 -0.91972E-03 2512 0.548E-02 0.798E-01
RMM: 7 -0.158741464957E+04 0.20552E-02 -0.60493E-03 2555 0.451E-02 0.412E-01
RMM: 8 -0.158741629894E+04 -0.16494E-02 -0.38516E-03 2557 0.317E-02 0.529E-01
RMM: 9 -0.158740902215E+04 0.72768E-02 -0.18739E-03 2486 0.261E-02 0.218E-01
RMM: 10 -0.158740855877E+04 0.46337E-03 -0.89846E-04 2450 0.198E-02 0.177E-01
RMM: 11 -0.158740851567E+04 0.43105E-04 -0.63322E-04 2495 0.161E-02 0.137E-01
RMM: 12 -0.158740829036E+04 0.22531E-03 -0.27833E-04 2412 0.115E-02 0.704E-02
RMM: 13 -0.158740823172E+04 0.58636E-04 -0.95301E-05 2309 0.652E-03 0.378E-02
RMM: 14 -0.158740821737E+04 0.14349E-04 -0.38029E-05 1684 0.355E-03 0.243E-02
RMM: 15 -0.158740821016E+04 0.72068E-05 -0.14275E-05 1388 0.237E-03
1230 T= 1511. E= -.14731743E+04 F= -.15874082E+04 E0= -.15873731E+04 EK= 0.56058E+02 SP= 0.58E+02 SK= 0.52E-01
Information: wavefunction orthogonal band 1205 0.8937
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158682456632E+04 0.58365E+00 -0.12874E+00 2420 0.797E-01 0.579E-01
RMM: 2 -0.158714902361E+04 -0.32446E+00 -0.38343E-01 2917 0.307E-01 0.289E+00
RMM: 3 -0.158689338028E+04 0.25564E+00 -0.60675E-02 2557 0.139E-01 0.146E+00
RMM: 4 -0.158700517312E+04 -0.11179E+00 -0.53255E-02 2649 0.111E-01 0.177E+00
RMM: 5 -0.158713139021E+04 -0.12622E+00 -0.28640E-02 2518 0.919E-02 0.349E+00
RMM: 6 -0.158687716956E+04 0.25422E+00 -0.12495E-02 2476 0.671E-02 0.621E-01
RMM: 7 -0.158687209614E+04 0.50734E-02 -0.66164E-03 2573 0.458E-02 0.491E-01
RMM: 8 -0.158686620006E+04 0.58961E-02 -0.38781E-03 2522 0.336E-02 0.420E-01
RMM: 9 -0.158686364240E+04 0.25577E-02 -0.16853E-03 2462 0.263E-02 0.224E-01
RMM: 10 -0.158686314951E+04 0.49289E-03 -0.10235E-03 2480 0.207E-02 0.170E-01
RMM: 11 -0.158686300525E+04 0.14426E-03 -0.59189E-04 2461 0.159E-02 0.166E-01
RMM: 12 -0.158686272261E+04 0.28264E-03 -0.26128E-04 2382 0.111E-02 0.699E-02
RMM: 13 -0.158686269231E+04 0.30298E-04 -0.10764E-04 2331 0.665E-03 0.447E-02
RMM: 14 -0.158686266689E+04 0.25426E-04 -0.41361E-05 1741 0.381E-03 0.266E-02
RMM: 15 -0.158686265182E+04 0.15064E-04 -0.17146E-05 1436 0.251E-03 0.157E-02
RMM: 16 -0.158686264818E+04 0.36459E-05 -0.73654E-06 1367 0.168E-03
1231 T= 1507. E= -.14731560E+04 F= -.15868626E+04 E0= -.15868242E+04 EK= 0.55905E+02 SP= 0.58E+02 SK= 0.50E-01
Information: wavefunction orthogonal band 1205 0.8993
Information: wavefunction orthogonal band 1207 0.8780
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158653038420E+04 0.33227E+00 -0.12119E+00 2421 0.766E-01 0.530E-01
RMM: 2 -0.158671927589E+04 -0.18889E+00 -0.37040E-01 2932 0.294E-01 0.214E+00
RMM: 3 -0.158661564816E+04 0.10363E+00 -0.53228E-02 2594 0.130E-01 0.164E+00
RMM: 4 -0.158667617986E+04 -0.60532E-01 -0.40044E-02 2616 0.101E-01 0.158E+00
RMM: 5 -0.158665773995E+04 0.18440E-01 -0.15554E-02 2464 0.712E-02 0.178E+00
RMM: 6 -0.158657352218E+04 0.84218E-01 -0.53778E-03 2506 0.419E-02 0.598E-01
RMM: 7 -0.158657546886E+04 -0.19467E-02 -0.44933E-03 2598 0.356E-02 0.447E-01
RMM: 8 -0.158657118001E+04 0.42889E-02 -0.25339E-03 2526 0.277E-02 0.406E-01
RMM: 9 -0.158656921045E+04 0.19696E-02 -0.14557E-03 2503 0.237E-02 0.228E-01
RMM: 10 -0.158656880989E+04 0.40056E-03 -0.94399E-04 2490 0.200E-02 0.188E-01
RMM: 11 -0.158656856393E+04 0.24596E-03 -0.48006E-04 2458 0.146E-02 0.125E-01
RMM: 12 -0.158656832258E+04 0.24135E-03 -0.19073E-04 2343 0.944E-03 0.614E-02
RMM: 13 -0.158656829249E+04 0.30094E-04 -0.68565E-05 2150 0.545E-03 0.374E-02
RMM: 14 -0.158656827684E+04 0.15653E-04 -0.29907E-05 1642 0.321E-03 0.216E-02
RMM: 15 -0.158656827125E+04 0.55829E-05 -0.11489E-05 1372 0.213E-03
1232 T= 1509. E= -.14731611E+04 F= -.15865683E+04 E0= -.15865295E+04 EK= 0.55974E+02 SP= 0.57E+02 SK= 0.48E-01
Information: wavefunction orthogonal band 1208 0.8951
Information: wavefunction orthogonal band 1210 0.8870
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158642426715E+04 0.14401E+00 -0.10788E+00 2420 0.732E-01 0.511E-01
RMM: 2 -0.158653898069E+04 -0.11471E+00 -0.31144E-01 2935 0.276E-01 0.188E+00
RMM: 3 -0.158652288033E+04 0.16100E-01 -0.47170E-02 2590 0.122E-01 0.170E+00
RMM: 4 -0.158651260696E+04 0.10273E-01 -0.28047E-02 2619 0.878E-02 0.180E+00
RMM: 5 -0.158653369596E+04 -0.21089E-01 -0.13643E-02 2528 0.657E-02 0.169E+00
RMM: 6 -0.158648130925E+04 0.52387E-01 -0.77469E-03 2528 0.476E-02 0.760E-01
RMM: 7 -0.158645790729E+04 0.23402E-01 -0.36304E-03 2497 0.358E-02 0.276E-01
RMM: 8 -0.158646690868E+04 -0.90014E-02 -0.35406E-03 2605 0.296E-02 0.593E-01
RMM: 9 -0.158645644569E+04 0.10463E-01 -0.19323E-03 2537 0.253E-02 0.211E-01
RMM: 10 -0.158645645808E+04 -0.12389E-04 -0.10243E-03 2495 0.203E-02 0.217E-01
RMM: 11 -0.158645606863E+04 0.38945E-03 -0.62054E-04 2485 0.160E-02 0.151E-01
RMM: 12 -0.158645582802E+04 0.24061E-03 -0.27164E-04 2405 0.111E-02 0.586E-02
RMM: 13 -0.158645578145E+04 0.46569E-04 -0.80472E-05 2273 0.614E-03 0.284E-02
RMM: 14 -0.158645577618E+04 0.52727E-05 -0.33573E-05 1657 0.321E-03
1233 T= 1515. E= -.14731819E+04 F= -.15864558E+04 E0= -.15864187E+04 EK= 0.56201E+02 SP= 0.57E+02 SK= 0.45E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158620492294E+04 0.25086E+00 -0.11245E+00 2420 0.757E-01 0.570E-01
RMM: 2 -0.158631389079E+04 -0.10897E+00 -0.30904E-01 2919 0.281E-01 0.115E+00
RMM: 3 -0.158638981546E+04 -0.75925E-01 -0.51467E-02 2627 0.123E-01 0.268E+00
RMM: 4 -0.158633275301E+04 0.57062E-01 -0.39546E-02 2529 0.106E-01 0.176E+00
RMM: 5 -0.158643104435E+04 -0.98291E-01 -0.22188E-02 2517 0.837E-02 0.272E+00
RMM: 6 -0.158624626188E+04 0.18478E+00 -0.84718E-03 2464 0.541E-02 0.735E-01
RMM: 7 -0.158624028755E+04 0.59743E-02 -0.57675E-03 2536 0.440E-02 0.427E-01
RMM: 8 -0.158624017614E+04 0.11141E-03 -0.26552E-03 2497 0.284E-02 0.434E-01
RMM: 9 -0.158623597275E+04 0.42034E-02 -0.14250E-03 2470 0.237E-02 0.208E-01
RMM: 10 -0.158623579709E+04 0.17566E-03 -0.99747E-04 2501 0.201E-02 0.172E-01
RMM: 11 -0.158623576120E+04 0.35885E-04 -0.62176E-04 2493 0.158E-02 0.177E-01
RMM: 12 -0.158623538750E+04 0.37370E-03 -0.29358E-04 2427 0.117E-02 0.736E-02
RMM: 13 -0.158623535418E+04 0.33317E-04 -0.11307E-04 2340 0.680E-03 0.493E-02
RMM: 14 -0.158623532491E+04 0.29272E-04 -0.44627E-05 1774 0.403E-03 0.306E-02
RMM: 15 -0.158623531471E+04 0.10196E-04 -0.19122E-05 1468 0.270E-03 0.175E-02
RMM: 16 -0.158623531219E+04 0.25215E-05 -0.91940E-06 1372 0.187E-03
1234 T= 1518. E= -.14731961E+04 F= -.15862353E+04 E0= -.15861976E+04 EK= 0.56314E+02 SP= 0.57E+02 SK= 0.41E-01
Information: wavefunction orthogonal band 1209 0.8757
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158563053661E+04 0.60478E+00 -0.12328E+00 2420 0.790E-01 0.635E-01
RMM: 2 -0.158586121221E+04 -0.23068E+00 -0.33985E-01 2919 0.298E-01 0.285E+00
RMM: 3 -0.158570131526E+04 0.15990E+00 -0.54035E-02 2575 0.133E-01 0.134E+00
RMM: 4 -0.158607917346E+04 -0.37786E+00 -0.40289E-02 2584 0.102E-01 0.363E+00
RMM: 5 -0.158568607568E+04 0.39310E+00 -0.18385E-02 2502 0.772E-02 0.105E+00
RMM: 6 -0.158567185659E+04 0.14219E-01 -0.99368E-03 2556 0.560E-02 0.499E-01
RMM: 7 -0.158567149678E+04 0.35981E-03 -0.41415E-03 2480 0.374E-02 0.481E-01
RMM: 8 -0.158567625594E+04 -0.47592E-02 -0.45217E-03 2637 0.328E-02 0.625E-01
RMM: 9 -0.158566532209E+04 0.10934E-01 -0.23575E-03 2538 0.281E-02 0.226E-01
RMM: 10 -0.158566505590E+04 0.26620E-03 -0.10773E-03 2471 0.212E-02 0.219E-01
RMM: 11 -0.158566450983E+04 0.54607E-03 -0.58524E-04 2460 0.157E-02 0.132E-01
RMM: 12 -0.158566434211E+04 0.16772E-03 -0.24179E-04 2367 0.106E-02 0.726E-02
RMM: 13 -0.158566429975E+04 0.42355E-04 -0.90372E-05 2286 0.616E-03 0.471E-02
RMM: 14 -0.158566427631E+04 0.23440E-04 -0.40893E-05 1746 0.369E-03 0.266E-02
RMM: 15 -0.158566426288E+04 0.13434E-04 -0.14746E-05 1391 0.240E-03 0.177E-02
RMM: 16 -0.158566425896E+04 0.39200E-05 -0.76490E-06 1369 0.173E-03
1235 T= 1512. E= -.14731959E+04 F= -.15856643E+04 E0= -.15856205E+04 EK= 0.56074E+02 SP= 0.56E+02 SK= 0.38E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158470020167E+04 0.96406E+00 -0.12698E+00 2420 0.800E-01 0.637E-01
RMM: 2 -0.158503960618E+04 -0.33940E+00 -0.35425E-01 2895 0.307E-01 0.345E+00
RMM: 3 -0.158475914561E+04 0.28046E+00 -0.61377E-02 2543 0.143E-01 0.119E+00
RMM: 4 -0.158561583146E+04 -0.85669E+00 -0.73914E-02 2596 0.125E-01 0.484E+00
RMM: 5 -0.158484310389E+04 0.77273E+00 -0.36769E-02 2525 0.104E-01 0.209E+00
RMM: 6 -0.158474086111E+04 0.10224E+00 -0.20734E-02 2551 0.796E-02 0.509E-01
RMM: 7 -0.158474455682E+04 -0.36957E-02 -0.65046E-03 2513 0.468E-02 0.581E-01
RMM: 8 -0.158474407299E+04 0.48383E-03 -0.49065E-03 2559 0.362E-02 0.540E-01
RMM: 9 -0.158473647366E+04 0.75993E-02 -0.22022E-03 2497 0.274E-02 0.244E-01
RMM: 10 -0.158473570882E+04 0.76484E-03 -0.10783E-03 2461 0.208E-02 0.197E-01
RMM: 11 -0.158473546718E+04 0.24164E-03 -0.58378E-04 2452 0.159E-02 0.145E-01
RMM: 12 -0.158473525535E+04 0.21184E-03 -0.28070E-04 2388 0.110E-02 0.822E-02
RMM: 13 -0.158473518922E+04 0.66122E-04 -0.11368E-04 2324 0.687E-03 0.488E-02
RMM: 14 -0.158473515799E+04 0.31239E-04 -0.60169E-05 1947 0.416E-03 0.346E-02
RMM: 15 -0.158473514403E+04 0.13959E-04 -0.21584E-05 1526 0.288E-03 0.201E-02
RMM: 16 -0.158473514134E+04 0.26878E-05 -0.96617E-06 1370 0.194E-03
1236 T= 1496. E= -.14731734E+04 F= -.15847351E+04 E0= -.15846849E+04 EK= 0.55485E+02 SP= 0.56E+02 SK= 0.37E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158365148291E+04 0.10837E+01 -0.13410E+00 2421 0.813E-01 0.599E-01
RMM: 2 -0.158388536194E+04 -0.23388E+00 -0.38236E-01 2915 0.315E-01 0.264E+00
RMM: 3 -0.158374091243E+04 0.14445E+00 -0.59956E-02 2547 0.141E-01 0.168E+00
RMM: 4 -0.158388629224E+04 -0.14538E+00 -0.53819E-02 2632 0.112E-01 0.191E+00
RMM: 5 -0.158406617556E+04 -0.17988E+00 -0.31112E-02 2536 0.886E-02 0.440E+00
RMM: 6 -0.158369822037E+04 0.36796E+00 -0.19693E-02 2529 0.798E-02 0.581E-01
RMM: 7 -0.158370421396E+04 -0.59936E-02 -0.78752E-03 2566 0.513E-02 0.562E-01
RMM: 8 -0.158369318434E+04 0.11030E-01 -0.40530E-03 2494 0.352E-02 0.459E-01
RMM: 9 -0.158369051961E+04 0.26647E-02 -0.16173E-03 2443 0.264E-02 0.189E-01
RMM: 10 -0.158369061853E+04 -0.98919E-04 -0.11837E-03 2504 0.210E-02 0.190E-01
RMM: 11 -0.158369037095E+04 0.24758E-03 -0.68645E-04 2485 0.165E-02 0.164E-01
RMM: 12 -0.158368992333E+04 0.44762E-03 -0.30206E-04 2414 0.116E-02 0.983E-02
RMM: 13 -0.158368983094E+04 0.92391E-04 -0.11653E-04 2311 0.712E-03 0.606E-02
RMM: 14 -0.158368980595E+04 0.24994E-04 -0.49104E-05 1813 0.417E-03 0.361E-02
RMM: 15 -0.158368979312E+04 0.12829E-04 -0.21628E-05 1533 0.278E-03 0.234E-02
RMM: 16 -0.158368978983E+04 0.32917E-05 -0.89184E-06 1371 0.186E-03
1237 T= 1477. E= -.14731496E+04 F= -.15836898E+04 E0= -.15836371E+04 EK= 0.54782E+02 SP= 0.56E+02 SK= 0.40E-01
Information: wavefunction orthogonal band 1208 0.8777
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158279840299E+04 0.89139E+00 -0.13114E+00 2420 0.803E-01 0.569E-01
RMM: 2 -0.158286145661E+04 -0.63054E-01 -0.37852E-01 2937 0.310E-01 0.128E+00
RMM: 3 -0.158307186046E+04 -0.21040E+00 -0.57427E-02 2582 0.136E-01 0.319E+00
RMM: 4 -0.158300940809E+04 0.62452E-01 -0.38089E-02 2606 0.101E-01 0.239E+00
RMM: 5 -0.158301171836E+04 -0.23103E-02 -0.21987E-02 2538 0.802E-02 0.267E+00
RMM: 6 -0.158284005151E+04 0.17167E+00 -0.10948E-02 2506 0.619E-02 0.407E-01
RMM: 7 -0.158283989365E+04 0.15786E-03 -0.44985E-03 2530 0.412E-02 0.423E-01
RMM: 8 -0.158284294120E+04 -0.30475E-02 -0.22194E-03 2478 0.284E-02 0.365E-01
RMM: 9 -0.158284260111E+04 0.34009E-03 -0.17962E-03 2578 0.208E-02 0.321E-01
RMM: 10 -0.158283863111E+04 0.39700E-02 -0.12897E-03 2570 0.207E-02 0.217E-01
RMM: 11 -0.158283818488E+04 0.44623E-03 -0.66185E-04 2467 0.169E-02 0.150E-01
RMM: 12 -0.158283802467E+04 0.16021E-03 -0.29051E-04 2395 0.118E-02 0.950E-02
RMM: 13 -0.158283793840E+04 0.86265E-04 -0.10440E-04 2308 0.701E-03 0.606E-02
RMM: 14 -0.158283790691E+04 0.31490E-04 -0.43668E-05 1801 0.412E-03 0.396E-02
RMM: 15 -0.158283789048E+04 0.16432E-04 -0.20928E-05 1495 0.278E-03 0.256E-02
RMM: 16 -0.158283788407E+04 0.64108E-05 -0.88434E-06 1371 0.188E-03
1238 T= 1463. E= -.14731376E+04 F= -.15828379E+04 E0= -.15827863E+04 EK= 0.54278E+02 SP= 0.55E+02 SK= 0.47E-01
Information: wavefunction orthogonal band 1205 0.8858
Information: wavefunction orthogonal band 1207 0.8956
Information: wavefunction orthogonal band 1209 0.8754
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158232714021E+04 0.51075E+00 -0.12330E+00 2420 0.782E-01 0.572E-01
RMM: 2 -0.158241452435E+04 -0.87384E-01 -0.34647E-01 2933 0.299E-01 0.124E+00
RMM: 3 -0.158251089584E+04 -0.96371E-01 -0.54857E-02 2616 0.129E-01 0.257E+00
RMM: 4 -0.158259751878E+04 -0.86623E-01 -0.44354E-02 2591 0.107E-01 0.217E+00
RMM: 5 -0.158260576073E+04 -0.82420E-02 -0.23751E-02 2502 0.838E-02 0.327E+00
RMM: 6 -0.158236583520E+04 0.23993E+00 -0.12393E-02 2507 0.657E-02 0.468E-01
RMM: 7 -0.158236663946E+04 -0.80426E-03 -0.60341E-03 2566 0.455E-02 0.399E-01
RMM: 8 -0.158237367801E+04 -0.70385E-02 -0.35317E-03 2536 0.312E-02 0.542E-01
RMM: 9 -0.158236431907E+04 0.93589E-02 -0.17417E-03 2496 0.240E-02 0.231E-01
RMM: 10 -0.158236388817E+04 0.43090E-03 -0.13399E-03 2552 0.212E-02 0.196E-01
RMM: 11 -0.158236346857E+04 0.41960E-03 -0.63289E-04 2463 0.164E-02 0.141E-01
RMM: 12 -0.158236320936E+04 0.25921E-03 -0.26383E-04 2392 0.112E-02 0.794E-02
RMM: 13 -0.158236317511E+04 0.34254E-04 -0.96472E-05 2302 0.646E-03 0.565E-02
RMM: 14 -0.158236314759E+04 0.27515E-04 -0.41581E-05 1745 0.404E-03 0.284E-02
RMM: 15 -0.158236314209E+04 0.55025E-05 -0.17977E-05 1446 0.264E-03
1239 T= 1460. E= -.14731333E+04 F= -.15823631E+04 E0= -.15823134E+04 EK= 0.54174E+02 SP= 0.55E+02 SK= 0.57E-01
Information: wavefunction orthogonal band 1210 0.8744
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158229306638E+04 0.70081E-01 -0.12185E+00 2420 0.792E-01 0.570E-01
RMM: 2 -0.158240491123E+04 -0.11184E+00 -0.31953E-01 2901 0.293E-01 0.150E+00
RMM: 3 -0.158242763342E+04 -0.22722E-01 -0.55283E-02 2655 0.128E-01 0.226E+00
RMM: 4 -0.158251090832E+04 -0.83275E-01 -0.42540E-02 2598 0.105E-01 0.188E+00
RMM: 5 -0.158262668621E+04 -0.11578E+00 -0.25481E-02 2537 0.831E-02 0.368E+00
RMM: 6 -0.158232956800E+04 0.29712E+00 -0.12999E-02 2501 0.668E-02 0.550E-01
RMM: 7 -0.158232856870E+04 0.99930E-03 -0.50338E-03 2535 0.453E-02 0.436E-01
RMM: 8 -0.158232748990E+04 0.10788E-02 -0.23478E-03 2498 0.288E-02 0.292E-01
RMM: 9 -0.158233305636E+04 -0.55665E-02 -0.23772E-03 2615 0.254E-02 0.450E-01
RMM: 10 -0.158232659463E+04 0.64617E-02 -0.13805E-03 2565 0.204E-02 0.222E-01
RMM: 11 -0.158232608578E+04 0.50885E-03 -0.67275E-04 2482 0.166E-02 0.153E-01
RMM: 12 -0.158232596167E+04 0.12412E-03 -0.30437E-04 2436 0.118E-02 0.938E-02
RMM: 13 -0.158232582093E+04 0.14073E-03 -0.11144E-04 2307 0.708E-03 0.558E-02
RMM: 14 -0.158232580191E+04 0.19021E-04 -0.41992E-05 1788 0.416E-03 0.419E-02
RMM: 15 -0.158232577927E+04 0.22647E-04 -0.19236E-05 1452 0.287E-03 0.188E-02
RMM: 16 -0.158232577751E+04 0.17582E-05 -0.94903E-06 1370 0.188E-03
1240 T= 1470. E= -.14731312E+04 F= -.15823258E+04 E0= -.15822774E+04 EK= 0.54541E+02 SP= 0.55E+02 SK= 0.66E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158274034902E+04 -0.41457E+00 -0.12311E+00 2420 0.803E-01 0.583E-01
RMM: 2 -0.158280245605E+04 -0.62107E-01 -0.32799E-01 2917 0.293E-01 0.871E-01
RMM: 3 -0.158311804194E+04 -0.31559E+00 -0.61848E-02 2612 0.132E-01 0.371E+00
RMM: 4 -0.158290450180E+04 0.21354E+00 -0.39938E-02 2502 0.112E-01 0.205E+00
RMM: 5 -0.158312979038E+04 -0.22529E+00 -0.29852E-02 2546 0.920E-02 0.355E+00
RMM: 6 -0.158277956891E+04 0.35022E+00 -0.12863E-02 2489 0.677E-02 0.652E-01
RMM: 7 -0.158278862658E+04 -0.90577E-02 -0.75685E-03 2551 0.489E-02 0.571E-01
RMM: 8 -0.158277759266E+04 0.11034E-01 -0.36495E-03 2512 0.331E-02 0.503E-01
RMM: 9 -0.158277503453E+04 0.25581E-02 -0.17048E-03 2468 0.263E-02 0.262E-01
RMM: 10 -0.158277418395E+04 0.85058E-03 -0.11719E-03 2508 0.211E-02 0.208E-01
RMM: 11 -0.158277427385E+04 -0.89907E-04 -0.90563E-04 2540 0.182E-02 0.192E-01
RMM: 12 -0.158277364211E+04 0.63174E-03 -0.48668E-04 2479 0.140E-02 0.925E-02
RMM: 13 -0.158277352186E+04 0.12025E-03 -0.16908E-04 2350 0.874E-03 0.605E-02
RMM: 14 -0.158277350040E+04 0.21455E-04 -0.61876E-05 2052 0.505E-03 0.388E-02
RMM: 15 -0.158277348492E+04 0.15480E-04 -0.29522E-05 1620 0.323E-03 0.242E-02
RMM: 16 -0.158277348349E+04 0.14382E-05 -0.12665E-05 1373 0.223E-03
1241 T= 1494. E= -.14731430E+04 F= -.15827735E+04 E0= -.15827272E+04 EK= 0.55412E+02 SP= 0.54E+02 SK= 0.71E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158359837597E+04 -0.82489E+00 -0.12380E+00 2421 0.798E-01 0.598E-01
RMM: 2 -0.158367430804E+04 -0.75932E-01 -0.34485E-01 2939 0.295E-01 0.143E+00
RMM: 3 -0.158379507947E+04 -0.12077E+00 -0.52378E-02 2601 0.128E-01 0.261E+00
RMM: 4 -0.158370359861E+04 0.91481E-01 -0.23798E-02 2582 0.866E-02 0.191E+00
RMM: 5 -0.158368072282E+04 0.22876E-01 -0.10976E-02 2524 0.595E-02 0.129E+00
RMM: 6 -0.158364817908E+04 0.32544E-01 -0.71210E-03 2543 0.460E-02 0.535E-01
RMM: 7 -0.158363666483E+04 0.11514E-01 -0.32502E-03 2512 0.314E-02 0.357E-01
RMM: 8 -0.158364389068E+04 -0.72259E-02 -0.30511E-03 2607 0.284E-02 0.477E-01
RMM: 9 -0.158363619984E+04 0.76908E-02 -0.22542E-03 2613 0.245E-02 0.343E-01
RMM: 10 -0.158363412792E+04 0.20719E-02 -0.11803E-03 2521 0.215E-02 0.191E-01
RMM: 11 -0.158363400414E+04 0.12378E-03 -0.72100E-04 2492 0.176E-02 0.144E-01
RMM: 12 -0.158363378869E+04 0.21545E-03 -0.30685E-04 2419 0.121E-02 0.820E-02
RMM: 13 -0.158363372060E+04 0.68080E-04 -0.97536E-05 2304 0.686E-03 0.404E-02
RMM: 14 -0.158363371158E+04 0.90279E-05 -0.34490E-05 1705 0.365E-03
1242 T= 1528. E= -.14731670E+04 F= -.15836337E+04 E0= -.15835921E+04 EK= 0.56697E+02 SP= 0.54E+02 SK= 0.68E-01
Information: wavefunction orthogonal band 1210 0.8989
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158464977358E+04 -0.10161E+01 -0.12449E+00 2421 0.800E-01 0.630E-01
RMM: 2 -0.158473115618E+04 -0.81383E-01 -0.35096E-01 2933 0.296E-01 0.128E+00
RMM: 3 -0.158487177155E+04 -0.14062E+00 -0.55219E-02 2614 0.130E-01 0.284E+00
RMM: 4 -0.158482166031E+04 0.50111E-01 -0.41933E-02 2504 0.112E-01 0.237E+00
RMM: 5 -0.158489648051E+04 -0.74820E-01 -0.25035E-02 2537 0.880E-02 0.275E+00
RMM: 6 -0.158469046129E+04 0.20602E+00 -0.10316E-02 2482 0.610E-02 0.533E-01
RMM: 7 -0.158468908093E+04 0.13804E-02 -0.59278E-03 2579 0.433E-02 0.355E-01
RMM: 8 -0.158470061749E+04 -0.11537E-01 -0.35310E-03 2547 0.302E-02 0.502E-01
RMM: 9 -0.158468849757E+04 0.12120E-01 -0.24389E-03 2569 0.251E-02 0.286E-01
RMM: 10 -0.158468614581E+04 0.23518E-02 -0.11149E-03 2478 0.213E-02 0.183E-01
RMM: 11 -0.158468617708E+04 -0.31272E-04 -0.76103E-04 2507 0.173E-02 0.197E-01
RMM: 12 -0.158468580976E+04 0.36732E-03 -0.36842E-04 2443 0.131E-02 0.104E-01
RMM: 13 -0.158468569861E+04 0.11115E-03 -0.13838E-04 2316 0.805E-03 0.479E-02
RMM: 14 -0.158468568496E+04 0.13650E-04 -0.48510E-05 1902 0.453E-03 0.302E-02
RMM: 15 -0.158468567634E+04 0.86205E-05 -0.21666E-05 1519 0.278E-03
1243 T= 1568. E= -.14731917E+04 F= -.15846857E+04 E0= -.15846512E+04 EK= 0.58157E+02 SP= 0.53E+02 SK= 0.55E-01
Information: wavefunction orthogonal band 1209 0.8969
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158566116430E+04 -0.97548E+00 -0.13143E+00 2420 0.815E-01 0.627E-01
RMM: 2 -0.158571384138E+04 -0.52677E-01 -0.37425E-01 2942 0.303E-01 0.888E-01
RMM: 3 -0.158615637029E+04 -0.44253E+00 -0.71798E-02 2564 0.147E-01 0.455E+00
RMM: 4 -0.158577361509E+04 0.38276E+00 -0.41340E-02 2493 0.118E-01 0.183E+00
RMM: 5 -0.158579563111E+04 -0.22016E-01 -0.20230E-02 2508 0.863E-02 0.206E+00
RMM: 6 -0.158574169515E+04 0.53936E-01 -0.10465E-02 2581 0.538E-02 0.118E+00
RMM: 7 -0.158570283123E+04 0.38864E-01 -0.47923E-03 2481 0.434E-02 0.347E-01
RMM: 8 -0.158571811668E+04 -0.15285E-01 -0.49826E-03 2619 0.333E-02 0.606E-01
RMM: 9 -0.158570147045E+04 0.16646E-01 -0.26816E-03 2563 0.277E-02 0.280E-01
RMM: 10 -0.158570035444E+04 0.11160E-02 -0.10628E-03 2463 0.213E-02 0.248E-01
RMM: 11 -0.158570017792E+04 0.17652E-03 -0.84891E-04 2523 0.180E-02 0.207E-01
RMM: 12 -0.158569978692E+04 0.39100E-03 -0.44387E-04 2458 0.142E-02 0.959E-02
RMM: 13 -0.158569969737E+04 0.89551E-04 -0.15106E-04 2323 0.848E-03 0.543E-02
RMM: 14 -0.158569966903E+04 0.28340E-04 -0.54609E-05 1953 0.458E-03 0.316E-02
RMM: 15 -0.158569966128E+04 0.77480E-05 -0.20913E-05 1485 0.285E-03
1244 T= 1605. E= -.14732101E+04 F= -.15856997E+04 E0= -.15856728E+04 EK= 0.59531E+02 SP= 0.53E+02 SK= 0.35E-01
Information: wavefunction orthogonal band 1206 0.8954
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158649671911E+04 -0.79705E+00 -0.13751E+00 2420 0.825E-01 0.651E-01
RMM: 2 -0.158654932378E+04 -0.52605E-01 -0.39263E-01 2948 0.311E-01 0.598E-01
RMM: 3 -0.158723980374E+04 -0.69048E+00 -0.88637E-02 2624 0.153E-01 0.508E+00
RMM: 4 -0.158671414342E+04 0.52566E+00 -0.53681E-02 2495 0.130E-01 0.193E+00
RMM: 5 -0.158661323225E+04 0.10091E+00 -0.24247E-02 2501 0.931E-02 0.162E+00
RMM: 6 -0.158656436971E+04 0.48863E-01 -0.10584E-02 2613 0.527E-02 0.124E+00
RMM: 7 -0.158654175394E+04 0.22616E-01 -0.70593E-03 2535 0.481E-02 0.428E-01
RMM: 8 -0.158654881235E+04 -0.70584E-02 -0.46636E-03 2600 0.340E-02 0.603E-01
RMM: 9 -0.158653787974E+04 0.10933E-01 -0.21791E-03 2490 0.277E-02 0.237E-01
RMM: 10 -0.158653778496E+04 0.94782E-04 -0.12096E-03 2494 0.219E-02 0.204E-01
RMM: 11 -0.158653805501E+04 -0.27005E-03 -0.73955E-04 2477 0.175E-02 0.207E-01
RMM: 12 -0.158653740274E+04 0.65227E-03 -0.43518E-04 2468 0.137E-02 0.102E-01
RMM: 13 -0.158653720961E+04 0.19313E-03 -0.16227E-04 2333 0.867E-03 0.675E-02
RMM: 14 -0.158653717978E+04 0.29829E-04 -0.62438E-05 2109 0.521E-03 0.349E-02
RMM: 15 -0.158653717219E+04 0.75861E-05 -0.35710E-05 1667 0.332E-03
1245 T= 1635. E= -.14732105E+04 F= -.15865372E+04 E0= -.15865163E+04 EK= 0.60650E+02 SP= 0.53E+02 SK= 0.15E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158718501278E+04 -0.64783E+00 -0.14300E+00 2421 0.827E-01 0.631E-01
RMM: 2 -0.158723079481E+04 -0.45782E-01 -0.43292E-01 2973 0.319E-01 0.683E-01
RMM: 3 -0.158767944437E+04 -0.44865E+00 -0.82125E-02 2555 0.162E-01 0.497E+00
RMM: 4 -0.158742659187E+04 0.25285E+00 -0.46831E-02 2507 0.121E-01 0.199E+00
RMM: 5 -0.158727479203E+04 0.15180E+00 -0.19554E-02 2527 0.850E-02 0.155E+00
RMM: 6 -0.158729563384E+04 -0.20842E-01 -0.11744E-02 2584 0.545E-02 0.142E+00
RMM: 7 -0.158723350619E+04 0.62128E-01 -0.57742E-03 2513 0.452E-02 0.385E-01
RMM: 8 -0.158724629136E+04 -0.12785E-01 -0.47654E-03 2586 0.359E-02 0.666E-01
RMM: 9 -0.158723102773E+04 0.15264E-01 -0.25506E-03 2532 0.289E-02 0.315E-01
RMM: 10 -0.158723018867E+04 0.83906E-03 -0.10907E-03 2466 0.214E-02 0.194E-01
RMM: 11 -0.158723032998E+04 -0.14131E-03 -0.92100E-04 2564 0.180E-02 0.172E-01
RMM: 12 -0.158723018616E+04 0.14382E-03 -0.49537E-04 2485 0.142E-02 0.125E-01
RMM: 13 -0.158722988906E+04 0.29710E-03 -0.17849E-04 2371 0.897E-03 0.548E-02
RMM: 14 -0.158722985497E+04 0.34087E-04 -0.63838E-05 2042 0.482E-03 0.305E-02
RMM: 15 -0.158722983948E+04 0.15492E-04 -0.26821E-05 1614 0.295E-03 0.223E-02
RMM: 16 -0.158722983650E+04 0.29844E-05 -0.96391E-06 1371 0.193E-03
1246 T= 1657. E= -.14732164E+04 F= -.15872298E+04 E0= -.15872118E+04 EK= 0.61488E+02 SP= 0.53E+02 SK= 0.16E-02
Information: wavefunction orthogonal band 1208 0.8511
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158775206718E+04 -0.52223E+00 -0.15181E+00 2423 0.835E-01 0.610E-01
RMM: 2 -0.158799150223E+04 -0.23944E+00 -0.49220E-01 2947 0.333E-01 0.244E+00
RMM: 3 -0.158784724063E+04 0.14426E+00 -0.66335E-02 2594 0.145E-01 0.161E+00
RMM: 4 -0.158792725592E+04 -0.80015E-01 -0.51464E-02 2629 0.114E-01 0.171E+00
RMM: 5 -0.158795128885E+04 -0.24033E-01 -0.23216E-02 2506 0.837E-02 0.240E+00
RMM: 6 -0.158781706606E+04 0.13422E+00 -0.97094E-03 2493 0.565E-02 0.968E-01
RMM: 7 -0.158781071979E+04 0.63463E-02 -0.62888E-03 2589 0.441E-02 0.431E-01
RMM: 8 -0.158780671226E+04 0.40075E-02 -0.30836E-03 2520 0.294E-02 0.425E-01
RMM: 9 -0.158780247496E+04 0.42373E-02 -0.18432E-03 2498 0.260E-02 0.260E-01
RMM: 10 -0.158780208686E+04 0.38810E-03 -0.12774E-03 2499 0.231E-02 0.199E-01
RMM: 11 -0.158780217600E+04 -0.89147E-04 -0.72682E-04 2478 0.175E-02 0.198E-01
RMM: 12 -0.158780169598E+04 0.48003E-03 -0.35639E-04 2441 0.129E-02 0.814E-02
RMM: 13 -0.158780164175E+04 0.54226E-04 -0.13181E-04 2337 0.768E-03 0.611E-02
RMM: 14 -0.158780160822E+04 0.33524E-04 -0.51715E-05 1954 0.468E-03 0.310E-02
RMM: 15 -0.158780160226E+04 0.59664E-05 -0.28204E-05 1596 0.305E-03
1247 T= 1673. E= -.14732229E+04 F= -.15878016E+04 E0= -.15877830E+04 EK= 0.62047E+02 SP= 0.53E+02 SK= 0.26E-02
Information: wavefunction orthogonal band 1205 0.8907
Information: wavefunction orthogonal band 1206 0.8758
Information: wavefunction orthogonal band 1210 0.8638
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158816171976E+04 -0.36011E+00 -0.14499E+00 2420 0.834E-01 0.621E-01
RMM: 2 -0.158825072428E+04 -0.89005E-01 -0.43784E-01 2946 0.322E-01 0.144E+00
RMM: 3 -0.158839369029E+04 -0.14297E+00 -0.64479E-02 2603 0.141E-01 0.280E+00
RMM: 4 -0.158827990868E+04 0.11378E+00 -0.27006E-02 2521 0.969E-02 0.233E+00
RMM: 5 -0.158827203004E+04 0.78786E-02 -0.14211E-02 2533 0.688E-02 0.151E+00
RMM: 6 -0.158822135583E+04 0.50674E-01 -0.74849E-03 2520 0.496E-02 0.518E-01
RMM: 7 -0.158821068434E+04 0.10671E-01 -0.39321E-03 2550 0.346E-02 0.386E-01
RMM: 8 -0.158821438519E+04 -0.37008E-02 -0.32357E-03 2597 0.292E-02 0.521E-01
RMM: 9 -0.158820892964E+04 0.54555E-02 -0.23608E-03 2586 0.264E-02 0.326E-01
RMM: 10 -0.158820713302E+04 0.17966E-02 -0.12340E-03 2505 0.222E-02 0.193E-01
RMM: 11 -0.158820687335E+04 0.25967E-03 -0.71190E-04 2488 0.171E-02 0.159E-01
RMM: 12 -0.158820663626E+04 0.23709E-03 -0.31499E-04 2422 0.122E-02 0.757E-02
RMM: 13 -0.158820657580E+04 0.60456E-04 -0.99219E-05 2310 0.681E-03 0.429E-02
RMM: 14 -0.158820656671E+04 0.90962E-05 -0.42044E-05 1803 0.386E-03
1248 T= 1678. E= -.14732389E+04 F= -.15882066E+04 E0= -.15881858E+04 EK= 0.62253E+02 SP= 0.53E+02 SK= 0.22E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158825593205E+04 -0.49356E-01 -0.14283E+00 2420 0.840E-01 0.650E-01
RMM: 2 -0.158834300136E+04 -0.87069E-01 -0.40975E-01 2950 0.319E-01 0.113E+00
RMM: 3 -0.158858084027E+04 -0.23784E+00 -0.67820E-02 2581 0.143E-01 0.354E+00
RMM: 4 -0.158844893980E+04 0.13190E+00 -0.48588E-02 2525 0.121E-01 0.177E+00
RMM: 5 -0.158840620163E+04 0.42738E-01 -0.22489E-02 2499 0.867E-02 0.191E+00
RMM: 6 -0.158832273822E+04 0.83463E-01 -0.94355E-03 2545 0.521E-02 0.114E+00
RMM: 7 -0.158830267030E+04 0.20068E-01 -0.67284E-03 2546 0.467E-02 0.452E-01
RMM: 8 -0.158830326826E+04 -0.59796E-03 -0.36318E-03 2515 0.329E-02 0.537E-01
RMM: 9 -0.158829809876E+04 0.51695E-02 -0.20152E-03 2490 0.275E-02 0.259E-01
RMM: 10 -0.158829781176E+04 0.28700E-03 -0.11504E-03 2481 0.220E-02 0.227E-01
RMM: 11 -0.158829766652E+04 0.14524E-03 -0.89733E-04 2519 0.186E-02 0.178E-01
RMM: 12 -0.158829722020E+04 0.44632E-03 -0.44678E-04 2454 0.142E-02 0.868E-02
RMM: 13 -0.158829714198E+04 0.78225E-04 -0.15452E-04 2345 0.830E-03 0.580E-02
RMM: 14 -0.158829708580E+04 0.56175E-04 -0.54239E-05 1922 0.467E-03 0.257E-02
RMM: 15 -0.158829707771E+04 0.80884E-05 -0.24144E-05 1554 0.295E-03
1249 T= 1670. E= -.14732530E+04 F= -.15882971E+04 E0= -.15882736E+04 EK= 0.61966E+02 SP= 0.53E+02 SK= 0.60E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158787410254E+04 0.42298E+00 -0.14838E+00 2420 0.852E-01 0.619E-01
RMM: 2 -0.158813255592E+04 -0.25845E+00 -0.43488E-01 2924 0.328E-01 0.279E+00
RMM: 3 -0.158795762535E+04 0.17493E+00 -0.65748E-02 2598 0.144E-01 0.149E+00
RMM: 4 -0.158820660338E+04 -0.24898E+00 -0.56291E-02 2627 0.115E-01 0.250E+00
RMM: 5 -0.158811043730E+04 0.96166E-01 -0.29549E-02 2521 0.908E-02 0.316E+00
RMM: 6 -0.158792737851E+04 0.18306E+00 -0.16904E-02 2527 0.755E-02 0.680E-01
RMM: 7 -0.158792016115E+04 0.72174E-02 -0.60175E-03 2505 0.486E-02 0.346E-01
RMM: 8 -0.158793272199E+04 -0.12561E-01 -0.54019E-03 2613 0.355E-02 0.679E-01
RMM: 9 -0.158791934678E+04 0.13375E-01 -0.30786E-03 2546 0.310E-02 0.264E-01
RMM: 10 -0.158791866048E+04 0.68630E-03 -0.13454E-03 2473 0.235E-02 0.211E-01
RMM: 11 -0.158791864227E+04 0.18210E-04 -0.86127E-04 2495 0.183E-02 0.185E-01
RMM: 12 -0.158791818095E+04 0.46131E-03 -0.38965E-04 2437 0.132E-02 0.839E-02
RMM: 13 -0.158791811028E+04 0.70673E-04 -0.12316E-04 2328 0.754E-03 0.574E-02
RMM: 14 -0.158791808387E+04 0.26405E-04 -0.50102E-05 1849 0.431E-03 0.367E-02
RMM: 15 -0.158791807476E+04 0.91165E-05 -0.22862E-05 1533 0.293E-03
1250 T= 1646. E= -.14732550E+04 F= -.15879181E+04 E0= -.15878914E+04 EK= 0.61052E+02 SP= 0.54E+02 SK= 0.11E+00
Information: wavefunction orthogonal band 1208 0.8844
Information: wavefunction orthogonal band 1210 0.8886
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158695660996E+04 0.96147E+00 -0.14814E+00 2421 0.855E-01 0.629E-01
RMM: 2 -0.158703910401E+04 -0.82494E-01 -0.42271E-01 2937 0.327E-01 0.137E+00
RMM: 3 -0.158719865207E+04 -0.15955E+00 -0.64454E-02 2630 0.140E-01 0.284E+00
RMM: 4 -0.158707386109E+04 0.12479E+00 -0.30034E-02 2515 0.100E-01 0.220E+00
RMM: 5 -0.158707140333E+04 0.24578E-02 -0.14614E-02 2527 0.712E-02 0.164E+00
RMM: 6 -0.158702187031E+04 0.49533E-01 -0.86861E-03 2575 0.503E-02 0.647E-01
RMM: 7 -0.158700467237E+04 0.17198E-01 -0.45243E-03 2494 0.399E-02 0.458E-01
RMM: 8 -0.158700944800E+04 -0.47756E-02 -0.38204E-03 2583 0.326E-02 0.584E-01
RMM: 9 -0.158700206159E+04 0.73864E-02 -0.26582E-03 2578 0.279E-02 0.273E-01
RMM: 10 -0.158700035963E+04 0.17020E-02 -0.12202E-03 2485 0.222E-02 0.188E-01
RMM: 11 -0.158700004783E+04 0.31180E-03 -0.62907E-04 2450 0.167E-02 0.140E-01
RMM: 12 -0.158699990040E+04 0.14743E-03 -0.25813E-04 2393 0.111E-02 0.930E-02
RMM: 13 -0.158699979658E+04 0.10382E-03 -0.93183E-05 2300 0.637E-03 0.472E-02
RMM: 14 -0.158699978176E+04 0.14821E-04 -0.36305E-05 1703 0.389E-03 0.267E-02
RMM: 15 -0.158699978103E+04 0.72864E-06 -0.15965E-05 1414 0.241E-03
1251 T= 1603. E= -.14732457E+04 F= -.15869998E+04 E0= -.15869686E+04 EK= 0.59477E+02 SP= 0.54E+02 SK= 0.16E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158557026284E+04 0.14295E+01 -0.15152E+00 2420 0.862E-01 0.626E-01
RMM: 2 -0.158572590699E+04 -0.15564E+00 -0.42205E-01 2922 0.332E-01 0.186E+00
RMM: 3 -0.158570840274E+04 0.17504E-01 -0.66652E-02 2654 0.142E-01 0.223E+00
RMM: 4 -0.158589099613E+04 -0.18259E+00 -0.56114E-02 2647 0.115E-01 0.229E+00
RMM: 5 -0.158594579856E+04 -0.54802E-01 -0.33484E-02 2524 0.958E-02 0.393E+00
RMM: 6 -0.158561776543E+04 0.32803E+00 -0.19763E-02 2531 0.821E-02 0.557E-01
RMM: 7 -0.158561628042E+04 0.14850E-02 -0.71800E-03 2551 0.521E-02 0.382E-01
RMM: 8 -0.158562745774E+04 -0.11177E-01 -0.52140E-03 2574 0.369E-02 0.688E-01
RMM: 9 -0.158561422891E+04 0.13229E-01 -0.25991E-03 2505 0.298E-02 0.269E-01
RMM: 10 -0.158561364366E+04 0.58526E-03 -0.12603E-03 2465 0.228E-02 0.199E-01
RMM: 11 -0.158561346682E+04 0.17683E-03 -0.71976E-04 2460 0.176E-02 0.148E-01
RMM: 12 -0.158561329940E+04 0.16742E-03 -0.32189E-04 2422 0.121E-02 0.101E-01
RMM: 13 -0.158561318362E+04 0.11578E-03 -0.12911E-04 2337 0.744E-03 0.625E-02
RMM: 14 -0.158561314990E+04 0.33724E-04 -0.62389E-05 1975 0.450E-03 0.345E-02
RMM: 15 -0.158561313892E+04 0.10979E-04 -0.23366E-05 1552 0.300E-03 0.205E-02
RMM: 16 -0.158561313512E+04 0.37964E-05 -0.11346E-05 1372 0.208E-03
1252 T= 1546. E= -.14732273E+04 F= -.15856131E+04 E0= -.15855746E+04 EK= 0.57365E+02 SP= 0.55E+02 SK= 0.19E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158395846713E+04 0.16547E+01 -0.15169E+00 2422 0.858E-01 0.600E-01
RMM: 2 -0.158411082166E+04 -0.15235E+00 -0.44166E-01 2926 0.334E-01 0.147E+00
RMM: 3 -0.158414865410E+04 -0.37832E-01 -0.66422E-02 2655 0.140E-01 0.265E+00
RMM: 4 -0.158413409719E+04 0.14557E-01 -0.47961E-02 2582 0.112E-01 0.184E+00
RMM: 5 -0.158447443864E+04 -0.34034E+00 -0.38119E-02 2556 0.994E-02 0.453E+00
RMM: 6 -0.158401247665E+04 0.46196E+00 -0.18576E-02 2504 0.806E-02 0.691E-01
RMM: 7 -0.158400627447E+04 0.62022E-02 -0.79242E-03 2514 0.556E-02 0.382E-01
RMM: 8 -0.158401513320E+04 -0.88587E-02 -0.48028E-03 2544 0.354E-02 0.639E-01
RMM: 9 -0.158400360653E+04 0.11527E-01 -0.24155E-03 2492 0.297E-02 0.248E-01
RMM: 10 -0.158400346432E+04 0.14221E-03 -0.13739E-03 2491 0.234E-02 0.198E-01
RMM: 11 -0.158400322297E+04 0.24135E-03 -0.77600E-04 2460 0.181E-02 0.151E-01
RMM: 12 -0.158400300627E+04 0.21670E-03 -0.34780E-04 2441 0.124E-02 0.953E-02
RMM: 13 -0.158400286071E+04 0.14556E-03 -0.13234E-04 2343 0.750E-03 0.549E-02
RMM: 14 -0.158400283190E+04 0.28807E-04 -0.58307E-05 1964 0.459E-03 0.324E-02
RMM: 15 -0.158400283033E+04 0.15720E-05 -0.27432E-05 1601 0.311E-03
1253 T= 1483. E= -.14731940E+04 F= -.15840028E+04 E0= -.15839556E+04 EK= 0.55028E+02 SP= 0.56E+02 SK= 0.20E+00
Information: wavefunction orthogonal band 1210 0.8892
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158251056264E+04 0.14923E+01 -0.14622E+00 2421 0.852E-01 0.592E-01
RMM: 2 -0.158283711701E+04 -0.32655E+00 -0.42689E-01 2919 0.332E-01 0.314E+00
RMM: 3 -0.158259212409E+04 0.24499E+00 -0.65055E-02 2593 0.144E-01 0.153E+00
RMM: 4 -0.158267990424E+04 -0.87780E-01 -0.46271E-02 2598 0.111E-01 0.166E+00
RMM: 5 -0.158281765291E+04 -0.13775E+00 -0.25748E-02 2528 0.830E-02 0.320E+00
RMM: 6 -0.158256211670E+04 0.25554E+00 -0.11293E-02 2506 0.623E-02 0.749E-01
RMM: 7 -0.158256334965E+04 -0.12330E-02 -0.74120E-03 2563 0.478E-02 0.548E-01
RMM: 8 -0.158255726687E+04 0.60828E-02 -0.41207E-03 2544 0.344E-02 0.486E-01
RMM: 9 -0.158255290256E+04 0.43643E-02 -0.18322E-03 2455 0.275E-02 0.255E-01
RMM: 10 -0.158255271459E+04 0.18797E-03 -0.12433E-03 2475 0.233E-02 0.231E-01
RMM: 11 -0.158255256553E+04 0.14906E-03 -0.78111E-04 2467 0.182E-02 0.161E-01
RMM: 12 -0.158255225654E+04 0.30899E-03 -0.33402E-04 2413 0.126E-02 0.829E-02
RMM: 13 -0.158255216144E+04 0.95106E-04 -0.11269E-04 2320 0.703E-03 0.427E-02
RMM: 14 -0.158255214617E+04 0.15266E-04 -0.53825E-05 1934 0.417E-03 0.265E-02
RMM: 15 -0.158255213294E+04 0.13230E-04 -0.23199E-05 1541 0.287E-03 0.196E-02
RMM: 16 -0.158255212941E+04 0.35290E-05 -0.11002E-05 1372 0.203E-03
1254 T= 1426. E= -.14731560E+04 F= -.15825521E+04 E0= -.15825006E+04 EK= 0.52900E+02 SP= 0.56E+02 SK= 0.18E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158167655504E+04 0.87558E+00 -0.14502E+00 2420 0.845E-01 0.585E-01
RMM: 2 -0.158202106730E+04 -0.34451E+00 -0.42448E-01 2911 0.330E-01 0.330E+00
RMM: 3 -0.158176412234E+04 0.25694E+00 -0.67811E-02 2568 0.148E-01 0.153E+00
RMM: 4 -0.158192608308E+04 -0.16196E+00 -0.53607E-02 2671 0.109E-01 0.173E+00
RMM: 5 -0.158199550223E+04 -0.69419E-01 -0.30818E-02 2537 0.881E-02 0.404E+00
RMM: 6 -0.158172364463E+04 0.27186E+00 -0.20948E-02 2539 0.838E-02 0.609E-01
RMM: 7 -0.158171968519E+04 0.39594E-02 -0.76054E-03 2544 0.528E-02 0.365E-01
RMM: 8 -0.158172792249E+04 -0.82373E-02 -0.43375E-03 2554 0.354E-02 0.565E-01
RMM: 9 -0.158172049057E+04 0.74319E-02 -0.28879E-03 2536 0.290E-02 0.380E-01
RMM: 10 -0.158171739732E+04 0.30933E-02 -0.15445E-03 2501 0.244E-02 0.195E-01
RMM: 11 -0.158171714363E+04 0.25369E-03 -0.75503E-04 2441 0.182E-02 0.138E-01
RMM: 12 -0.158171686293E+04 0.28071E-03 -0.27717E-04 2409 0.115E-02 0.587E-02
RMM: 13 -0.158171683200E+04 0.30924E-04 -0.92355E-05 2310 0.644E-03 0.398E-02
RMM: 14 -0.158171681376E+04 0.18245E-04 -0.43367E-05 1765 0.385E-03 0.316E-02
RMM: 15 -0.158171680648E+04 0.72833E-05 -0.19643E-05 1469 0.271E-03
1255 T= 1387. E= -.14731278E+04 F= -.15817168E+04 E0= -.15816690E+04 EK= 0.51465E+02 SP= 0.57E+02 SK= 0.14E+00
Information: wavefunction orthogonal band 1206 0.8864
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158179773998E+04 -0.80926E-01 -0.13653E+00 2420 0.810E-01 0.579E-01
RMM: 2 -0.158197075412E+04 -0.17301E+00 -0.40165E-01 2936 0.315E-01 0.209E+00
RMM: 3 -0.158189620396E+04 0.74550E-01 -0.58304E-02 2610 0.136E-01 0.180E+00
RMM: 4 -0.158198206213E+04 -0.85858E-01 -0.41789E-02 2595 0.105E-01 0.171E+00
RMM: 5 -0.158206855435E+04 -0.86492E-01 -0.23474E-02 2519 0.812E-02 0.284E+00
RMM: 6 -0.158184433701E+04 0.22422E+00 -0.93358E-03 2483 0.580E-02 0.620E-01
RMM: 7 -0.158184824063E+04 -0.39036E-02 -0.67036E-03 2564 0.449E-02 0.535E-01
RMM: 8 -0.158184141089E+04 0.68297E-02 -0.38236E-03 2542 0.339E-02 0.427E-01
RMM: 9 -0.158183892251E+04 0.24884E-02 -0.17618E-03 2471 0.265E-02 0.228E-01
RMM: 10 -0.158183836209E+04 0.56042E-03 -0.10462E-03 2477 0.208E-02 0.172E-01
RMM: 11 -0.158183812850E+04 0.23359E-03 -0.58407E-04 2463 0.158E-02 0.148E-01
RMM: 12 -0.158183789335E+04 0.23515E-03 -0.24980E-04 2396 0.108E-02 0.779E-02
RMM: 13 -0.158183784731E+04 0.46045E-04 -0.10177E-04 2311 0.654E-03 0.440E-02
RMM: 14 -0.158183781722E+04 0.30086E-04 -0.40133E-05 1711 0.370E-03 0.232E-02
RMM: 15 -0.158183780702E+04 0.10206E-04 -0.15193E-05 1396 0.243E-03 0.164E-02
RMM: 16 -0.158183780604E+04 0.97422E-06 -0.79647E-06 1369 0.172E-03
1256 T= 1377. E= -.14731246E+04 F= -.15818378E+04 E0= -.15818001E+04 EK= 0.51067E+02 SP= 0.58E+02 SK= 0.94E-01
Information: wavefunction orthogonal band 1207 0.8956
Information: wavefunction orthogonal band 1209 0.8790
Information: wavefunction orthogonal band 1210 0.8765
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158286592659E+04 -0.10281E+01 -0.11790E+00 2420 0.759E-01 0.543E-01
RMM: 2 -0.158297606559E+04 -0.11014E+00 -0.33403E-01 2936 0.290E-01 0.175E+00
RMM: 3 -0.158295930060E+04 0.16765E-01 -0.49167E-02 2637 0.123E-01 0.161E+00
RMM: 4 -0.158304848981E+04 -0.89189E-01 -0.30526E-02 2511 0.959E-02 0.300E+00
RMM: 5 -0.158299097484E+04 0.57515E-01 -0.16994E-02 2512 0.742E-02 0.149E+00
RMM: 6 -0.158290760477E+04 0.83370E-01 -0.72829E-03 2483 0.523E-02 0.468E-01
RMM: 7 -0.158290498971E+04 0.26151E-02 -0.47889E-03 2561 0.382E-02 0.396E-01
RMM: 8 -0.158291067755E+04 -0.56878E-02 -0.36304E-03 2599 0.303E-02 0.541E-01
RMM: 9 -0.158290166698E+04 0.90106E-02 -0.22565E-03 2560 0.261E-02 0.271E-01
RMM: 10 -0.158290034817E+04 0.13188E-02 -0.99803E-04 2476 0.204E-02 0.159E-01
RMM: 11 -0.158290023542E+04 0.11276E-03 -0.53124E-04 2455 0.149E-02 0.134E-01
RMM: 12 -0.158290004021E+04 0.19520E-03 -0.20650E-04 2364 0.100E-02 0.645E-02
RMM: 13 -0.158290000333E+04 0.36883E-04 -0.72278E-05 2200 0.549E-03 0.394E-02
RMM: 14 -0.158289998848E+04 0.14848E-04 -0.27517E-05 1609 0.317E-03 0.199E-02
RMM: 15 -0.158289998456E+04 0.39232E-05 -0.11394E-05 1371 0.207E-03
1257 T= 1393. E= -.14731503E+04 F= -.15829000E+04 E0= -.15828735E+04 EK= 0.51685E+02 SP= 0.58E+02 SK= 0.59E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158449962304E+04 -0.15996E+01 -0.11563E+00 2420 0.753E-01 0.575E-01
RMM: 2 -0.158475635966E+04 -0.25674E+00 -0.33298E-01 2913 0.291E-01 0.286E+00
RMM: 3 -0.158456357157E+04 0.19279E+00 -0.56469E-02 2584 0.133E-01 0.125E+00
RMM: 4 -0.158474654418E+04 -0.18297E+00 -0.44375E-02 2645 0.103E-01 0.195E+00
RMM: 5 -0.158466220581E+04 0.84338E-01 -0.21874E-02 2529 0.775E-02 0.285E+00
RMM: 6 -0.158453736872E+04 0.12484E+00 -0.14616E-02 2553 0.693E-02 0.512E-01
RMM: 7 -0.158453679869E+04 0.57003E-03 -0.55732E-03 2513 0.446E-02 0.431E-01
RMM: 8 -0.158454395659E+04 -0.71579E-02 -0.52678E-03 2654 0.329E-02 0.503E-01
RMM: 9 -0.158453345768E+04 0.10499E-01 -0.26288E-03 2537 0.284E-02 0.253E-01
RMM: 10 -0.158453246245E+04 0.99524E-03 -0.99321E-04 2447 0.207E-02 0.179E-01
RMM: 11 -0.158453244865E+04 0.13799E-04 -0.57861E-04 2467 0.154E-02 0.150E-01
RMM: 12 -0.158453213974E+04 0.30890E-03 -0.26734E-04 2404 0.109E-02 0.737E-02
RMM: 13 -0.158453208522E+04 0.54518E-04 -0.83607E-05 2257 0.615E-03 0.458E-02
RMM: 14 -0.158453206466E+04 0.20566E-04 -0.37218E-05 1687 0.361E-03 0.261E-02
RMM: 15 -0.158453205824E+04 0.64159E-05 -0.13106E-05 1373 0.235E-03
1258 T= 1427. E= -.14731976E+04 F= -.15845321E+04 E0= -.15845165E+04 EK= 0.52937E+02 SP= 0.58E+02 SK= 0.38E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158612332846E+04 -0.15913E+01 -0.12210E+00 2420 0.771E-01 0.613E-01
RMM: 2 -0.158617298640E+04 -0.49658E-01 -0.35370E-01 2949 0.296E-01 0.799E-01
RMM: 3 -0.158658973987E+04 -0.41675E+00 -0.69376E-02 2606 0.142E-01 0.410E+00
RMM: 4 -0.158627603568E+04 0.31370E+00 -0.41735E-02 2484 0.117E-01 0.257E+00
RMM: 5 -0.158629212279E+04 -0.16087E-01 -0.21001E-02 2521 0.852E-02 0.210E+00
RMM: 6 -0.158617554399E+04 0.11658E+00 -0.10050E-02 2510 0.576E-02 0.714E-01
RMM: 7 -0.158616133978E+04 0.14204E-01 -0.53692E-03 2501 0.442E-02 0.382E-01
RMM: 8 -0.158616907749E+04 -0.77377E-02 -0.34469E-03 2596 0.301E-02 0.439E-01
RMM: 9 -0.158616081378E+04 0.82637E-02 -0.21785E-03 2564 0.240E-02 0.284E-01
RMM: 10 -0.158615971202E+04 0.11018E-02 -0.10228E-03 2486 0.198E-02 0.204E-01
RMM: 11 -0.158615938879E+04 0.32323E-03 -0.75428E-04 2537 0.167E-02 0.184E-01
RMM: 12 -0.158615903264E+04 0.35615E-03 -0.35316E-04 2446 0.126E-02 0.904E-02
RMM: 13 -0.158615890710E+04 0.12554E-03 -0.12159E-04 2311 0.745E-03 0.418E-02
RMM: 14 -0.158615889065E+04 0.16447E-04 -0.46604E-05 1808 0.400E-03 0.288E-02
RMM: 15 -0.158615888500E+04 0.56519E-05 -0.18694E-05 1468 0.264E-03
1259 T= 1462. E= -.14732339E+04 F= -.15861589E+04 E0= -.15861542E+04 EK= 0.54250E+02 SP= 0.59E+02 SK= 0.27E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158723179126E+04 -0.10729E+01 -0.13658E+00 2421 0.801E-01 0.622E-01
RMM: 2 -0.158735422603E+04 -0.12243E+00 -0.41319E-01 2938 0.318E-01 0.177E+00
RMM: 3 -0.158737589046E+04 -0.21664E-01 -0.60993E-02 2621 0.138E-01 0.200E+00
RMM: 4 -0.158748708709E+04 -0.11120E+00 -0.41825E-02 2503 0.113E-01 0.359E+00
RMM: 5 -0.158737967822E+04 0.10741E+00 -0.23522E-02 2521 0.882E-02 0.153E+00
RMM: 6 -0.158728387829E+04 0.95800E-01 -0.97509E-03 2509 0.599E-02 0.534E-01
RMM: 7 -0.158727625634E+04 0.76219E-02 -0.41806E-03 2509 0.386E-02 0.358E-01
RMM: 8 -0.158727854335E+04 -0.22870E-02 -0.23721E-03 2541 0.276E-02 0.386E-01
RMM: 9 -0.158727662203E+04 0.19213E-02 -0.17558E-03 2547 0.225E-02 0.305E-01
RMM: 10 -0.158727490974E+04 0.17123E-02 -0.10117E-03 2502 0.196E-02 0.185E-01
RMM: 11 -0.158727454020E+04 0.36954E-03 -0.57856E-04 2492 0.152E-02 0.154E-01
RMM: 12 -0.158727421874E+04 0.32146E-03 -0.26863E-04 2418 0.111E-02 0.616E-02
RMM: 13 -0.158727416162E+04 0.57124E-04 -0.84143E-05 2282 0.618E-03 0.329E-02
RMM: 14 -0.158727415479E+04 0.68304E-05 -0.35321E-05 1667 0.350E-03
1260 T= 1485. E= -.14732573E+04 F= -.15872742E+04 E0= -.15872790E+04 EK= 0.55092E+02 SP= 0.59E+02 SK= 0.22E-01
Information: wavefunction orthogonal band 1209 0.8719
Information: wavefunction orthogonal band 1210 0.8910
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158757069053E+04 -0.29653E+00 -0.14666E+00 2421 0.827E-01 0.597E-01
RMM: 2 -0.158792860582E+04 -0.35792E+00 -0.44802E-01 2902 0.335E-01 0.346E+00
RMM: 3 -0.158763506962E+04 0.29354E+00 -0.72328E-02 2582 0.152E-01 0.987E-01
RMM: 4 -0.158816388113E+04 -0.52881E+00 -0.56104E-02 2590 0.117E-01 0.422E+00
RMM: 5 -0.158764941612E+04 0.51447E+00 -0.27744E-02 2509 0.938E-02 0.137E+00
RMM: 6 -0.158762696475E+04 0.22451E-01 -0.14750E-02 2545 0.692E-02 0.575E-01
RMM: 7 -0.158761772160E+04 0.92431E-02 -0.44631E-03 2478 0.401E-02 0.389E-01
RMM: 8 -0.158762932035E+04 -0.11599E-01 -0.51180E-03 2613 0.353E-02 0.642E-01
RMM: 9 -0.158761700502E+04 0.12315E-01 -0.27878E-03 2547 0.296E-02 0.269E-01
RMM: 10 -0.158761574051E+04 0.12645E-02 -0.11490E-03 2448 0.221E-02 0.203E-01
RMM: 11 -0.158761547539E+04 0.26512E-03 -0.71243E-04 2479 0.170E-02 0.156E-01
RMM: 12 -0.158761521833E+04 0.25706E-03 -0.29418E-04 2415 0.117E-02 0.720E-02
RMM: 13 -0.158761515781E+04 0.60524E-04 -0.10102E-04 2328 0.640E-03 0.425E-02
RMM: 14 -0.158761514683E+04 0.10978E-04 -0.42591E-05 1748 0.386E-03 0.262E-02
RMM: 15 -0.158761513909E+04 0.77345E-05 -0.18999E-05 1444 0.263E-03
1261 T= 1488. E= -.14732482E+04 F= -.15876151E+04 E0= -.15876242E+04 EK= 0.55204E+02 SP= 0.59E+02 SK= 0.20E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158727917865E+04 0.33597E+00 -0.15674E+00 2421 0.846E-01 0.553E-01
RMM: 2 -0.158760055622E+04 -0.32138E+00 -0.50462E-01 2920 0.346E-01 0.302E+00
RMM: 3 -0.158734910941E+04 0.25145E+00 -0.70872E-02 2599 0.151E-01 0.109E+00
RMM: 4 -0.158750584754E+04 -0.15674E+00 -0.45611E-02 2569 0.113E-01 0.309E+00
RMM: 5 -0.158753464955E+04 -0.28802E-01 -0.31275E-02 2561 0.904E-02 0.238E+00
RMM: 6 -0.158733648490E+04 0.19816E+00 -0.13713E-02 2498 0.701E-02 0.479E-01
RMM: 7 -0.158733753078E+04 -0.10459E-02 -0.62432E-03 2564 0.439E-02 0.453E-01
RMM: 8 -0.158733838779E+04 -0.85701E-03 -0.51470E-03 2657 0.323E-02 0.417E-01
RMM: 9 -0.158733116696E+04 0.72208E-02 -0.25984E-03 2541 0.282E-02 0.261E-01
RMM: 10 -0.158732993537E+04 0.12316E-02 -0.12409E-03 2471 0.229E-02 0.174E-01
RMM: 11 -0.158732985499E+04 0.80382E-04 -0.70926E-04 2505 0.162E-02 0.164E-01
RMM: 12 -0.158732945695E+04 0.39804E-03 -0.28552E-04 2424 0.114E-02 0.831E-02
RMM: 13 -0.158732937293E+04 0.84021E-04 -0.97570E-05 2302 0.667E-03 0.421E-02
RMM: 14 -0.158732935236E+04 0.20575E-04 -0.41849E-05 1747 0.381E-03 0.253E-02
RMM: 15 -0.158732934541E+04 0.69436E-05 -0.18288E-05 1428 0.265E-03
1262 T= 1475. E= -.14732213E+04 F= -.15873293E+04 E0= -.15873354E+04 EK= 0.54718E+02 SP= 0.59E+02 SK= 0.17E-01
Information: wavefunction orthogonal band 1208 0.8431
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158676651218E+04 0.56284E+00 -0.15232E+00 2425 0.836E-01 0.545E-01
RMM: 2 -0.158688377142E+04 -0.11726E+00 -0.47371E-01 2949 0.335E-01 0.184E+00
RMM: 3 -0.158688062681E+04 0.31446E-02 -0.61185E-02 2645 0.139E-01 0.170E+00
RMM: 4 -0.158684149263E+04 0.39134E-01 -0.21757E-02 2662 0.824E-02 0.811E-01
RMM: 5 -0.158688640971E+04 -0.44917E-01 -0.10139E-02 2625 0.522E-02 0.170E+00
RMM: 6 -0.158682320813E+04 0.63202E-01 -0.60748E-03 2513 0.431E-02 0.545E-01
RMM: 7 -0.158681799417E+04 0.52140E-02 -0.32378E-03 2497 0.345E-02 0.374E-01
RMM: 8 -0.158682823075E+04 -0.10237E-01 -0.37259E-03 2674 0.304E-02 0.500E-01
RMM: 9 -0.158681870148E+04 0.95293E-02 -0.27573E-03 2656 0.262E-02 0.271E-01
RMM: 10 -0.158681593322E+04 0.27683E-02 -0.11643E-03 2498 0.216E-02 0.137E-01
RMM: 11 -0.158681576451E+04 0.16871E-03 -0.52056E-04 2425 0.153E-02 0.104E-01
RMM: 12 -0.158681569233E+04 0.72180E-04 -0.18655E-04 2362 0.937E-03 0.672E-02
RMM: 13 -0.158681560502E+04 0.87309E-04 -0.65125E-05 2125 0.513E-03 0.330E-02
RMM: 14 -0.158681559234E+04 0.12676E-04 -0.21426E-05 1499 0.295E-03 0.200E-02
RMM: 15 -0.158681559053E+04 0.18134E-05 -0.85309E-06 1370 0.185E-03
1263 T= 1456. E= -.14731992E+04 F= -.15868156E+04 E0= -.15868142E+04 EK= 0.54025E+02 SP= 0.60E+02 SK= 0.13E-01
Information: wavefunction orthogonal band 1200 0.8734
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158637983609E+04 0.43576E+00 -0.14754E+00 2422 0.824E-01 0.553E-01
RMM: 2 -0.158645252004E+04 -0.72684E-01 -0.45956E-01 2966 0.327E-01 0.827E-01
RMM: 3 -0.158665936166E+04 -0.20684E+00 -0.67662E-02 2678 0.141E-01 0.304E+00
RMM: 4 -0.158653807584E+04 0.12129E+00 -0.38158E-02 2519 0.108E-01 0.202E+00
RMM: 5 -0.158650148114E+04 0.36595E-01 -0.17401E-02 2481 0.812E-02 0.149E+00
RMM: 6 -0.158644172858E+04 0.59753E-01 -0.73982E-03 2620 0.452E-02 0.773E-01
RMM: 7 -0.158643176565E+04 0.99629E-02 -0.53108E-03 2547 0.396E-02 0.378E-01
RMM: 8 -0.158643374466E+04 -0.19790E-02 -0.33268E-03 2574 0.298E-02 0.494E-01
RMM: 9 -0.158642842764E+04 0.53170E-02 -0.19957E-03 2532 0.264E-02 0.253E-01
RMM: 10 -0.158642766602E+04 0.76161E-03 -0.11468E-03 2488 0.223E-02 0.191E-01
RMM: 11 -0.158642775869E+04 -0.92664E-04 -0.74087E-04 2496 0.173E-02 0.174E-01
RMM: 12 -0.158642723684E+04 0.52185E-03 -0.32441E-04 2431 0.123E-02 0.643E-02
RMM: 13 -0.158642719456E+04 0.42274E-04 -0.10243E-04 2306 0.666E-03 0.448E-02
RMM: 14 -0.158642716308E+04 0.31488E-04 -0.35824E-05 1710 0.378E-03 0.200E-02
RMM: 15 -0.158642715846E+04 0.46168E-05 -0.13439E-05 1375 0.231E-03
1264 T= 1442. E= -.14731909E+04 F= -.15864272E+04 E0= -.15864181E+04 EK= 0.53484E+02 SP= 0.60E+02 SK= 0.71E-02
Information: wavefunction orthogonal band 1204 0.8993
Information: wavefunction orthogonal band 1207 0.8887
Information: wavefunction orthogonal band 1210 0.8641
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158623875516E+04 0.18841E+00 -0.13547E+00 2420 0.800E-01 0.572E-01
RMM: 2 -0.158635490992E+04 -0.11615E+00 -0.41031E-01 2938 0.313E-01 0.174E+00
RMM: 3 -0.158636037671E+04 -0.54668E-02 -0.59827E-02 2663 0.135E-01 0.182E+00
RMM: 4 -0.158634288146E+04 0.17495E-01 -0.25164E-02 2544 0.920E-02 0.196E+00
RMM: 5 -0.158634824669E+04 -0.53652E-02 -0.12458E-02 2539 0.624E-02 0.154E+00
RMM: 6 -0.158630317947E+04 0.45067E-01 -0.80440E-03 2568 0.481E-02 0.665E-01
RMM: 7 -0.158628279329E+04 0.20386E-01 -0.33891E-03 2473 0.359E-02 0.326E-01
RMM: 8 -0.158628760024E+04 -0.48069E-02 -0.27148E-03 2559 0.287E-02 0.444E-01
RMM: 9 -0.158628388598E+04 0.37143E-02 -0.22591E-03 2612 0.249E-02 0.311E-01
RMM: 10 -0.158628169611E+04 0.21899E-02 -0.11797E-03 2515 0.213E-02 0.177E-01
RMM: 11 -0.158628135457E+04 0.34154E-03 -0.58465E-04 2465 0.158E-02 0.138E-01
RMM: 12 -0.158628110783E+04 0.24674E-03 -0.24546E-04 2396 0.106E-02 0.676E-02
RMM: 13 -0.158628105096E+04 0.56874E-04 -0.80188E-05 2254 0.600E-03 0.378E-02
RMM: 14 -0.158628103697E+04 0.13987E-04 -0.29019E-05 1646 0.333E-03 0.186E-02
RMM: 15 -0.158628103658E+04 0.39348E-06 -0.11148E-05 1373 0.205E-03
1265 T= 1434. E= -.14732041E+04 F= -.15862810E+04 E0= -.15862668E+04 EK= 0.53216E+02 SP= 0.60E+02 SK= 0.25E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158618346098E+04 0.97576E-01 -0.13266E+00 2420 0.787E-01 0.586E-01
RMM: 2 -0.158622540921E+04 -0.41948E-01 -0.40827E-01 2967 0.311E-01 0.454E-01
RMM: 3 -0.158700149620E+04 -0.77609E+00 -0.82663E-02 2613 0.153E-01 0.514E+00
RMM: 4 -0.158625532209E+04 0.74617E+00 -0.37324E-02 2460 0.116E-01 0.861E-01
RMM: 5 -0.158624286249E+04 0.12460E-01 -0.15775E-02 2608 0.714E-02 0.735E-01
RMM: 6 -0.158630268245E+04 -0.59820E-01 -0.88037E-03 2579 0.461E-02 0.187E+00
RMM: 7 -0.158622942606E+04 0.73256E-01 -0.55712E-03 2535 0.421E-02 0.437E-01
RMM: 8 -0.158624068649E+04 -0.11260E-01 -0.46268E-03 2644 0.342E-02 0.589E-01
RMM: 9 -0.158622616295E+04 0.14524E-01 -0.23104E-03 2551 0.267E-02 0.199E-01
RMM: 10 -0.158622575022E+04 0.41273E-03 -0.10128E-03 2478 0.197E-02 0.153E-01
RMM: 11 -0.158622552538E+04 0.22484E-03 -0.53597E-04 2454 0.155E-02 0.123E-01
RMM: 12 -0.158622537454E+04 0.15084E-03 -0.29474E-04 2443 0.112E-02 0.737E-02
RMM: 13 -0.158622526740E+04 0.10715E-03 -0.10031E-04 2311 0.667E-03 0.455E-02
RMM: 14 -0.158622521856E+04 0.48841E-04 -0.41202E-05 1733 0.373E-03 0.232E-02
RMM: 15 -0.158622521461E+04 0.39491E-05 -0.13001E-05 1374 0.230E-03
1266 T= 1431. E= -.14732225E+04 F= -.15862252E+04 E0= -.15862095E+04 EK= 0.53091E+02 SP= 0.60E+02 SK= 0.17E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158601239128E+04 0.21283E+00 -0.13969E+00 2423 0.803E-01 0.579E-01
RMM: 2 -0.158608245976E+04 -0.70068E-01 -0.42119E-01 2951 0.320E-01 0.122E+00
RMM: 3 -0.158621901175E+04 -0.13655E+00 -0.60186E-02 2667 0.136E-01 0.255E+00
RMM: 4 -0.158614598585E+04 0.73026E-01 -0.31824E-02 2573 0.960E-02 0.133E+00
RMM: 5 -0.158615775694E+04 -0.11771E-01 -0.14819E-02 2561 0.659E-02 0.216E+00
RMM: 6 -0.158606245835E+04 0.95299E-01 -0.70148E-03 2504 0.479E-02 0.600E-01
RMM: 7 -0.158606064158E+04 0.18168E-02 -0.46977E-03 2547 0.403E-02 0.447E-01
RMM: 8 -0.158606255857E+04 -0.19170E-02 -0.35986E-03 2593 0.311E-02 0.499E-01
RMM: 9 -0.158605607354E+04 0.64850E-02 -0.16881E-03 2501 0.250E-02 0.223E-01
RMM: 10 -0.158605566266E+04 0.41088E-03 -0.90275E-04 2464 0.198E-02 0.140E-01
RMM: 11 -0.158605565661E+04 0.60507E-05 -0.51837E-04 2453 0.152E-02 0.112E-01
RMM: 12 -0.158605552462E+04 0.13198E-03 -0.24077E-04 2448 0.102E-02 0.688E-02
RMM: 13 -0.158605539412E+04 0.13050E-03 -0.79390E-05 2234 0.563E-03 0.349E-02
RMM: 14 -0.158605537478E+04 0.19343E-04 -0.30530E-05 1650 0.325E-03 0.195E-02
RMM: 15 -0.158605537216E+04 0.26169E-05 -0.99596E-06 1371 0.197E-03
1267 T= 1427. E= -.14732233E+04 F= -.15860554E+04 E0= -.15860421E+04 EK= 0.52930E+02 SP= 0.60E+02 SK= 0.69E-03
Information: wavefunction orthogonal band 1210 0.8871
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158576688133E+04 0.28849E+00 -0.14818E+00 2420 0.824E-01 0.567E-01
RMM: 2 -0.158586119864E+04 -0.94317E-01 -0.44515E-01 2942 0.330E-01 0.139E+00
RMM: 3 -0.158591198842E+04 -0.50790E-01 -0.60879E-02 2688 0.137E-01 0.200E+00
RMM: 4 -0.158587014651E+04 0.41842E-01 -0.26753E-02 2527 0.948E-02 0.175E+00
RMM: 5 -0.158591195238E+04 -0.41806E-01 -0.14665E-02 2530 0.683E-02 0.201E+00
RMM: 6 -0.158582721277E+04 0.84740E-01 -0.78532E-03 2523 0.497E-02 0.635E-01
RMM: 7 -0.158581672411E+04 0.10489E-01 -0.37626E-03 2511 0.377E-02 0.363E-01
RMM: 8 -0.158582453514E+04 -0.78110E-02 -0.36967E-03 2632 0.297E-02 0.584E-01
RMM: 9 -0.158581339801E+04 0.11137E-01 -0.22103E-03 2549 0.271E-02 0.210E-01
RMM: 10 -0.158581310306E+04 0.29495E-03 -0.11738E-03 2526 0.209E-02 0.158E-01
RMM: 11 -0.158581307474E+04 0.28316E-04 -0.66446E-04 2483 0.163E-02 0.139E-01
RMM: 12 -0.158581266507E+04 0.40967E-03 -0.27824E-04 2424 0.111E-02 0.644E-02
RMM: 13 -0.158581259792E+04 0.67148E-04 -0.89140E-05 2299 0.615E-03 0.352E-02
RMM: 14 -0.158581257778E+04 0.20143E-04 -0.36979E-05 1699 0.343E-03 0.213E-02
RMM: 15 -0.158581257310E+04 0.46810E-05 -0.11872E-05 1372 0.217E-03
1268 T= 1423. E= -.14732035E+04 F= -.15858126E+04 E0= -.15858028E+04 EK= 0.52780E+02 SP= 0.60E+02 SK= 0.46E-02
Information: wavefunction orthogonal band 1208 0.8850
Information: wavefunction orthogonal band 1209 0.8881
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158577195727E+04 0.40621E-01 -0.15032E+00 2421 0.836E-01 0.560E-01
RMM: 2 -0.158587492416E+04 -0.10297E+00 -0.45244E-01 2951 0.331E-01 0.155E+00
RMM: 3 -0.158591101283E+04 -0.36089E-01 -0.61430E-02 2669 0.138E-01 0.191E+00
RMM: 4 -0.158591899395E+04 -0.79811E-02 -0.28639E-02 2539 0.959E-02 0.253E+00
RMM: 5 -0.158589341708E+04 0.25577E-01 -0.14610E-02 2530 0.686E-02 0.141E+00
RMM: 6 -0.158583271184E+04 0.60705E-01 -0.82845E-03 2565 0.500E-02 0.610E-01
RMM: 7 -0.158582011909E+04 0.12593E-01 -0.36202E-03 2481 0.372E-02 0.379E-01
RMM: 8 -0.158582085025E+04 -0.73115E-03 -0.23029E-03 2509 0.289E-02 0.348E-01
RMM: 9 -0.158582391336E+04 -0.30631E-02 -0.22727E-03 2619 0.256E-02 0.386E-01
RMM: 10 -0.158581943360E+04 0.44798E-02 -0.16466E-03 2604 0.222E-02 0.204E-01
RMM: 11 -0.158581857168E+04 0.86192E-03 -0.75866E-04 2475 0.178E-02 0.123E-01
RMM: 12 -0.158581837942E+04 0.19226E-03 -0.26856E-04 2404 0.114E-02 0.660E-02
RMM: 13 -0.158581832445E+04 0.54973E-04 -0.82056E-05 2276 0.598E-03 0.378E-02
RMM: 14 -0.158581831613E+04 0.83156E-05 -0.33259E-05 1685 0.348E-03
1269 T= 1427. E= -.14731837E+04 F= -.15858183E+04 E0= -.15858103E+04 EK= 0.52946E+02 SP= 0.60E+02 SK= 0.12E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158632249366E+04 -0.50417E+00 -0.14394E+00 2423 0.813E-01 0.582E-01
RMM: 2 -0.158649132406E+04 -0.16883E+00 -0.46114E-01 2956 0.325E-01 0.213E+00
RMM: 3 -0.158641645776E+04 0.74866E-01 -0.61153E-02 2612 0.140E-01 0.145E+00
RMM: 4 -0.158649013885E+04 -0.73681E-01 -0.37526E-02 2680 0.963E-02 0.137E+00
RMM: 5 -0.158651656113E+04 -0.26422E-01 -0.17149E-02 2523 0.673E-02 0.268E+00
RMM: 6 -0.158637405821E+04 0.14250E+00 -0.10569E-02 2541 0.579E-02 0.615E-01
RMM: 7 -0.158637176350E+04 0.22947E-02 -0.52605E-03 2559 0.427E-02 0.331E-01
RMM: 8 -0.158638077510E+04 -0.90116E-02 -0.42770E-03 2594 0.334E-02 0.646E-01
RMM: 9 -0.158636982046E+04 0.10955E-01 -0.23360E-03 2524 0.283E-02 0.255E-01
RMM: 10 -0.158636930719E+04 0.51327E-03 -0.11215E-03 2466 0.220E-02 0.165E-01
RMM: 11 -0.158636913110E+04 0.17610E-03 -0.60716E-04 2444 0.163E-02 0.118E-01
RMM: 12 -0.158636897961E+04 0.15149E-03 -0.23404E-04 2394 0.105E-02 0.598E-02
RMM: 13 -0.158636895395E+04 0.25653E-04 -0.86779E-05 2286 0.565E-03 0.385E-02
RMM: 14 -0.158636893159E+04 0.22365E-04 -0.33997E-05 1668 0.342E-03 0.241E-02
RMM: 15 -0.158636892709E+04 0.45002E-05 -0.13025E-05 1376 0.229E-03
1270 T= 1447. E= -.14731932E+04 F= -.15863689E+04 E0= -.15863609E+04 EK= 0.53693E+02 SP= 0.59E+02 SK= 0.21E-01
Information: wavefunction orthogonal band 1196 0.8696
Information: wavefunction orthogonal band 1205 0.8846
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158730674192E+04 -0.93781E+00 -0.13456E+00 2421 0.787E-01 0.609E-01
RMM: 2 -0.158750783100E+04 -0.20109E+00 -0.42882E-01 2950 0.314E-01 0.237E+00
RMM: 3 -0.158740070604E+04 0.10712E+00 -0.60788E-02 2604 0.138E-01 0.157E+00
RMM: 4 -0.158770651582E+04 -0.30581E+00 -0.46825E-02 2519 0.118E-01 0.447E+00
RMM: 5 -0.158744568707E+04 0.26083E+00 -0.26898E-02 2511 0.942E-02 0.148E+00
RMM: 6 -0.158736189409E+04 0.83793E-01 -0.10079E-02 2490 0.630E-02 0.558E-01
RMM: 7 -0.158735224204E+04 0.96520E-02 -0.43290E-03 2500 0.409E-02 0.352E-01
RMM: 8 -0.158735202044E+04 0.22160E-03 -0.22104E-03 2499 0.282E-02 0.252E-01
RMM: 9 -0.158735380524E+04 -0.17848E-02 -0.17145E-03 2547 0.233E-02 0.315E-01
RMM: 10 -0.158735295935E+04 0.84589E-03 -0.13481E-03 2585 0.194E-02 0.248E-01
RMM: 11 -0.158735131258E+04 0.16468E-02 -0.68958E-04 2499 0.163E-02 0.129E-01
RMM: 12 -0.158735102758E+04 0.28500E-03 -0.24742E-04 2408 0.103E-02 0.661E-02
RMM: 13 -0.158735095596E+04 0.71618E-04 -0.88040E-05 2263 0.600E-03 0.384E-02
RMM: 14 -0.158735092414E+04 0.31819E-04 -0.32576E-05 1667 0.356E-03 0.219E-02
RMM: 15 -0.158735092163E+04 0.25111E-05 -0.13372E-05 1375 0.229E-03
1271 T= 1480. E= -.14732308E+04 F= -.15873509E+04 E0= -.15873427E+04 EK= 0.54894E+02 SP= 0.59E+02 SK= 0.27E-01
Information: wavefunction orthogonal band 1201 0.8854
Information: wavefunction orthogonal band 1209 0.8600
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158826880233E+04 -0.91788E+00 -0.14060E+00 2421 0.827E-01 0.668E-01
RMM: 2 -0.158856731988E+04 -0.29852E+00 -0.41279E-01 2913 0.319E-01 0.281E+00
RMM: 3 -0.158835811710E+04 0.20920E+00 -0.66774E-02 2589 0.145E-01 0.166E+00
RMM: 4 -0.158868856641E+04 -0.33045E+00 -0.60302E-02 2537 0.130E-01 0.452E+00
RMM: 5 -0.158859689429E+04 0.91672E-01 -0.47153E-02 2581 0.112E-01 0.284E+00
RMM: 6 -0.158832287126E+04 0.27402E+00 -0.20610E-02 2502 0.856E-02 0.608E-01
RMM: 7 -0.158832464424E+04 -0.17730E-02 -0.89486E-03 2562 0.531E-02 0.609E-01
RMM: 8 -0.158831520205E+04 0.94422E-02 -0.48753E-03 2516 0.378E-02 0.468E-01
RMM: 9 -0.158831128428E+04 0.39178E-02 -0.19438E-03 2452 0.284E-02 0.236E-01
RMM: 10 -0.158831104397E+04 0.24031E-03 -0.12894E-03 2488 0.221E-02 0.201E-01
RMM: 11 -0.158831043194E+04 0.61203E-03 -0.70942E-04 2466 0.173E-02 0.152E-01
RMM: 12 -0.158831001757E+04 0.41437E-03 -0.29242E-04 2409 0.118E-02 0.618E-02
RMM: 13 -0.158831000486E+04 0.12710E-04 -0.12532E-04 2410 0.674E-03 0.505E-02
RMM: 14 -0.158830997261E+04 0.32253E-04 -0.53156E-05 1900 0.425E-03 0.268E-02
RMM: 15 -0.158830995250E+04 0.20111E-04 -0.19513E-05 1487 0.272E-03 0.150E-02
RMM: 16 -0.158830995027E+04 0.22253E-05 -0.87295E-06 1371 0.183E-03
1272 T= 1513. E= -.14732529E+04 F= -.15883100E+04 E0= -.15883041E+04 EK= 0.56111E+02 SP= 0.59E+02 SK= 0.28E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158890262953E+04 -0.59268E+00 -0.15365E+00 2421 0.872E-01 0.694E-01
RMM: 2 -0.158895076066E+04 -0.48131E-01 -0.42442E-01 2943 0.328E-01 0.671E-01
RMM: 3 -0.158975604244E+04 -0.80528E+00 -0.94701E-02 2568 0.167E-01 0.534E+00
RMM: 4 -0.158895959413E+04 0.79645E+00 -0.39008E-02 2449 0.122E-01 0.961E-01
RMM: 5 -0.158903422832E+04 -0.74634E-01 -0.17484E-02 2633 0.739E-02 0.200E+00
RMM: 6 -0.158895497910E+04 0.79249E-01 -0.96741E-03 2501 0.552E-02 0.627E-01
RMM: 7 -0.158895818980E+04 -0.32107E-02 -0.58434E-03 2531 0.434E-02 0.589E-01
RMM: 8 -0.158895219914E+04 0.59907E-02 -0.34889E-03 2558 0.309E-02 0.352E-01
RMM: 9 -0.158895227047E+04 -0.71335E-04 -0.25550E-03 2584 0.254E-02 0.410E-01
RMM: 10 -0.158894658657E+04 0.56839E-02 -0.16596E-03 2548 0.239E-02 0.232E-01
RMM: 11 -0.158894620624E+04 0.38033E-03 -0.87708E-04 2490 0.192E-02 0.149E-01
RMM: 12 -0.158894591826E+04 0.28798E-03 -0.34773E-04 2413 0.128E-02 0.785E-02
RMM: 13 -0.158894584495E+04 0.73314E-04 -0.11058E-04 2316 0.724E-03 0.459E-02
RMM: 14 -0.158894582578E+04 0.19171E-04 -0.39816E-05 1731 0.399E-03 0.237E-02
RMM: 15 -0.158894582457E+04 0.12126E-05 -0.15129E-05 1398 0.244E-03
1273 T= 1537. E= -.14732489E+04 F= -.15889458E+04 E0= -.15889453E+04 EK= 0.57025E+02 SP= 0.59E+02 SK= 0.23E-01
Information: wavefunction orthogonal band 1208 0.8886
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158922501678E+04 -0.27919E+00 -0.14955E+00 2421 0.849E-01 0.667E-01
RMM: 2 -0.158957244030E+04 -0.34742E+00 -0.45693E-01 2914 0.333E-01 0.325E+00
RMM: 3 -0.158931084599E+04 0.26159E+00 -0.72345E-02 2558 0.153E-01 0.144E+00
RMM: 4 -0.158989158448E+04 -0.58074E+00 -0.68601E-02 2536 0.137E-01 0.546E+00
RMM: 5 -0.158937892690E+04 0.51266E+00 -0.42607E-02 2538 0.113E-01 0.172E+00
RMM: 6 -0.158927692897E+04 0.10200E+00 -0.14034E-02 2461 0.773E-02 0.500E-01
RMM: 7 -0.158927815901E+04 -0.12300E-02 -0.62822E-03 2555 0.443E-02 0.520E-01
RMM: 8 -0.158928362512E+04 -0.54661E-02 -0.53907E-03 2583 0.365E-02 0.554E-01
RMM: 9 -0.158927138016E+04 0.12245E-01 -0.23738E-03 2493 0.286E-02 0.212E-01
RMM: 10 -0.158927114001E+04 0.24014E-03 -0.12257E-03 2481 0.216E-02 0.211E-01
RMM: 11 -0.158927052201E+04 0.61801E-03 -0.67398E-04 2461 0.170E-02 0.109E-01
RMM: 12 -0.158927032430E+04 0.19770E-03 -0.25299E-04 2418 0.107E-02 0.499E-02
RMM: 13 -0.158927035235E+04 -0.28046E-04 -0.11269E-04 2397 0.577E-03 0.433E-02
RMM: 14 -0.158927026958E+04 0.82764E-04 -0.43229E-05 1786 0.378E-03 0.237E-02
RMM: 15 -0.158927026424E+04 0.53423E-05 -0.18231E-05 1422 0.266E-03
1274 T= 1552. E= -.14732490E+04 F= -.15892703E+04 E0= -.15892752E+04 EK= 0.57592E+02 SP= 0.58E+02 SK= 0.16E-01
Information: wavefunction orthogonal band 1205 0.8935
Information: wavefunction orthogonal band 1210 0.8808
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158929249203E+04 -0.22222E-01 -0.14012E+00 2421 0.824E-01 0.613E-01
RMM: 2 -0.159043869206E+04 -0.11462E+01 -0.48325E-01 2874 0.338E-01 0.575E+00
RMM: 3 -0.158936083876E+04 0.10779E+01 -0.10426E-01 2513 0.184E-01 0.120E+00
RMM: 4 -0.158957535553E+04 -0.21452E+00 -0.68499E-02 2617 0.132E-01 0.311E+00
RMM: 5 -0.158955798734E+04 0.17368E-01 -0.42982E-02 2574 0.102E-01 0.285E+00
RMM: 6 -0.158934153588E+04 0.21645E+00 -0.18358E-02 2496 0.838E-02 0.539E-01
RMM: 7 -0.158933714407E+04 0.43918E-02 -0.73352E-03 2578 0.480E-02 0.311E-01
RMM: 8 -0.158935824943E+04 -0.21105E-01 -0.60817E-03 2617 0.356E-02 0.649E-01
RMM: 9 -0.158933512110E+04 0.23128E-01 -0.29462E-03 2525 0.299E-02 0.205E-01
RMM: 10 -0.158933494704E+04 0.17405E-03 -0.12679E-03 2455 0.228E-02 0.177E-01
RMM: 11 -0.158933475312E+04 0.19392E-03 -0.69430E-04 2474 0.169E-02 0.149E-01
RMM: 12 -0.158933446470E+04 0.28842E-03 -0.26399E-04 2401 0.111E-02 0.638E-02
RMM: 13 -0.158933442134E+04 0.43359E-04 -0.11362E-04 2412 0.634E-03 0.429E-02
RMM: 14 -0.158933440452E+04 0.16820E-04 -0.41580E-05 1755 0.377E-03 0.266E-02
RMM: 15 -0.158933439509E+04 0.94291E-05 -0.21674E-05 1480 0.278E-03
1275 T= 1560. E= -.14732440E+04 F= -.15893344E+04 E0= -.15893414E+04 EK= 0.57856E+02 SP= 0.58E+02 SK= 0.94E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158916133820E+04 0.17307E+00 -0.14519E+00 2421 0.854E-01 0.635E-01
RMM: 2 -0.158920485908E+04 -0.43521E-01 -0.40777E-01 2954 0.321E-01 0.612E-01
RMM: 3 -0.158996319933E+04 -0.75834E+00 -0.91105E-02 2556 0.166E-01 0.584E+00
RMM: 4 -0.158924110716E+04 0.72209E+00 -0.39459E-02 2455 0.121E-01 0.899E-01
RMM: 5 -0.158930606562E+04 -0.64958E-01 -0.17886E-02 2622 0.761E-02 0.193E+00
RMM: 6 -0.158922692211E+04 0.79144E-01 -0.83487E-03 2505 0.511E-02 0.761E-01
RMM: 7 -0.158920584707E+04 0.21075E-01 -0.50742E-03 2525 0.417E-02 0.402E-01
RMM: 8 -0.158920625741E+04 -0.41034E-03 -0.22478E-03 2487 0.293E-02 0.342E-01
RMM: 9 -0.158920879128E+04 -0.25339E-02 -0.19164E-03 2579 0.235E-02 0.400E-01
RMM: 10 -0.158920563381E+04 0.31575E-02 -0.16100E-03 2584 0.220E-02 0.250E-01
RMM: 11 -0.158920429151E+04 0.13423E-02 -0.83338E-04 2500 0.186E-02 0.131E-01
RMM: 12 -0.158920410659E+04 0.18492E-03 -0.30719E-04 2412 0.121E-02 0.725E-02
RMM: 13 -0.158920407369E+04 0.32904E-04 -0.11134E-04 2367 0.645E-03 0.486E-02
RMM: 14 -0.158920400988E+04 0.63810E-04 -0.39718E-05 1738 0.370E-03 0.252E-02
RMM: 15 -0.158920400457E+04 0.53125E-05 -0.15817E-05 1406 0.240E-03
1276 T= 1560. E= -.14732291E+04 F= -.15892040E+04 E0= -.15892097E+04 EK= 0.57879E+02 SP= 0.58E+02 SK= 0.41E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158899759086E+04 0.20642E+00 -0.14708E+00 2422 0.864E-01 0.655E-01
RMM: 2 -0.158940538706E+04 -0.40780E+00 -0.41790E-01 2921 0.327E-01 0.333E+00
RMM: 3 -0.158908321520E+04 0.32217E+00 -0.73766E-02 2606 0.152E-01 0.142E+00
RMM: 4 -0.158933433690E+04 -0.25112E+00 -0.65958E-02 2654 0.121E-01 0.229E+00
RMM: 5 -0.158938868909E+04 -0.54352E-01 -0.42369E-02 2565 0.102E-01 0.442E+00
RMM: 6 -0.158905172291E+04 0.33697E+00 -0.24295E-02 2529 0.915E-02 0.608E-01
RMM: 7 -0.158905000654E+04 0.17164E-02 -0.10180E-02 2601 0.549E-02 0.534E-01
RMM: 8 -0.158904643436E+04 0.35722E-02 -0.53687E-03 2549 0.371E-02 0.486E-01
RMM: 9 -0.158904156484E+04 0.48695E-02 -0.23728E-03 2471 0.305E-02 0.284E-01
RMM: 10 -0.158904058880E+04 0.97604E-03 -0.13358E-03 2466 0.239E-02 0.196E-01
RMM: 11 -0.158904064268E+04 -0.53886E-04 -0.83811E-04 2500 0.179E-02 0.144E-01
RMM: 12 -0.158904011832E+04 0.52436E-03 -0.36830E-04 2459 0.124E-02 0.806E-02
RMM: 13 -0.158903999251E+04 0.12582E-03 -0.13009E-04 2342 0.747E-03 0.495E-02
RMM: 14 -0.158903997522E+04 0.17283E-04 -0.61441E-05 2049 0.445E-03 0.433E-02
RMM: 15 -0.158903993831E+04 0.36912E-04 -0.23994E-05 1561 0.304E-03 0.163E-02
RMM: 16 -0.158903993546E+04 0.28520E-05 -0.98185E-06 1371 0.197E-03
1277 T= 1558. E= -.14732207E+04 F= -.15890399E+04 E0= -.15890438E+04 EK= 0.57805E+02 SP= 0.58E+02 SK= 0.97E-03
Information: wavefunction orthogonal band 1210 0.8733
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158893192342E+04 0.10801E+00 -0.14946E+00 2421 0.856E-01 0.628E-01
RMM: 2 -0.158916006430E+04 -0.22814E+00 -0.44398E-01 2934 0.329E-01 0.239E+00
RMM: 3 -0.158903909154E+04 0.12097E+00 -0.67937E-02 2629 0.145E-01 0.165E+00
RMM: 4 -0.158917494444E+04 -0.13585E+00 -0.50750E-02 2640 0.110E-01 0.181E+00
RMM: 5 -0.158923216103E+04 -0.57217E-01 -0.28553E-02 2533 0.863E-02 0.354E+00
RMM: 6 -0.158898491778E+04 0.24724E+00 -0.15046E-02 2522 0.715E-02 0.570E-01
RMM: 7 -0.158898697182E+04 -0.20540E-02 -0.79557E-03 2606 0.483E-02 0.481E-01
RMM: 8 -0.158898457070E+04 0.24011E-02 -0.43697E-03 2536 0.338E-02 0.506E-01
RMM: 9 -0.158897951571E+04 0.50550E-02 -0.24209E-03 2507 0.300E-02 0.302E-01
RMM: 10 -0.158897829646E+04 0.12192E-02 -0.13697E-03 2479 0.241E-02 0.173E-01
RMM: 11 -0.158897855849E+04 -0.26204E-03 -0.88092E-04 2518 0.178E-02 0.155E-01
RMM: 12 -0.158897800224E+04 0.55625E-03 -0.36554E-04 2464 0.123E-02 0.786E-02
RMM: 13 -0.158897785543E+04 0.14681E-03 -0.11696E-04 2318 0.728E-03 0.446E-02
RMM: 14 -0.158897784124E+04 0.14196E-04 -0.53727E-05 1942 0.424E-03 0.372E-02
RMM: 15 -0.158897781561E+04 0.25622E-04 -0.20154E-05 1488 0.281E-03 0.161E-02
RMM: 16 -0.158897781249E+04 0.31267E-05 -0.85611E-06 1371 0.186E-03
1278 T= 1557. E= -.14732251E+04 F= -.15889778E+04 E0= -.15889806E+04 EK= 0.57764E+02 SP= 0.58E+02 SK= 0.48E-06
Information: wavefunction orthogonal band 1204 0.8997
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158893299300E+04 0.44823E-01 -0.14897E+00 2422 0.843E-01 0.611E-01
RMM: 2 -0.158898855099E+04 -0.55558E-01 -0.45571E-01 2953 0.326E-01 0.662E-01
RMM: 3 -0.158953022394E+04 -0.54167E+00 -0.79605E-02 2571 0.154E-01 0.454E+00
RMM: 4 -0.158907152149E+04 0.45870E+00 -0.42474E-02 2494 0.117E-01 0.152E+00
RMM: 5 -0.158899463484E+04 0.76887E-01 -0.16551E-02 2523 0.770E-02 0.680E-01
RMM: 6 -0.158905799558E+04 -0.63361E-01 -0.99646E-03 2574 0.503E-02 0.184E+00
RMM: 7 -0.158898898755E+04 0.69008E-01 -0.58341E-03 2571 0.396E-02 0.429E-01
RMM: 8 -0.158899240286E+04 -0.34153E-02 -0.52153E-03 2648 0.359E-02 0.615E-01
RMM: 9 -0.158898122230E+04 0.11181E-01 -0.22611E-03 2504 0.281E-02 0.228E-01
RMM: 10 -0.158898053480E+04 0.68750E-03 -0.12054E-03 2501 0.216E-02 0.170E-01
RMM: 11 -0.158898066347E+04 -0.12867E-03 -0.81971E-04 2522 0.180E-02 0.160E-01
RMM: 12 -0.158898033309E+04 0.33038E-03 -0.36493E-04 2452 0.127E-02 0.933E-02
RMM: 13 -0.158898023847E+04 0.94617E-04 -0.12746E-04 2318 0.764E-03 0.545E-02
RMM: 14 -0.158898019889E+04 0.39580E-04 -0.51329E-05 1874 0.442E-03 0.330E-02
RMM: 15 -0.158898018960E+04 0.92881E-05 -0.20631E-05 1498 0.282E-03
1279 T= 1556. E= -.14732393E+04 F= -.15889802E+04 E0= -.15889825E+04 EK= 0.57724E+02 SP= 0.58E+02 SK= 0.10E-02
Information: wavefunction orthogonal band 1206 0.8962
Information: wavefunction orthogonal band 1208 0.8980
Information: wavefunction orthogonal band 1210 0.8958
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158879556830E+04 0.18463E+00 -0.13444E+00 2420 0.824E-01 0.611E-01
RMM: 2 -0.158886997646E+04 -0.74408E-01 -0.37623E-01 2927 0.312E-01 0.120E+00
RMM: 3 -0.158904352347E+04 -0.17355E+00 -0.61452E-02 2638 0.137E-01 0.272E+00
RMM: 4 -0.158898052064E+04 0.63003E-01 -0.47508E-02 2626 0.108E-01 0.191E+00
RMM: 5 -0.158892369030E+04 0.56830E-01 -0.19856E-02 2493 0.796E-02 0.186E+00
RMM: 6 -0.158884254191E+04 0.81148E-01 -0.74445E-03 2524 0.480E-02 0.717E-01
RMM: 7 -0.158884055765E+04 0.19843E-02 -0.63257E-03 2625 0.407E-02 0.407E-01
RMM: 8 -0.158884278783E+04 -0.22302E-02 -0.43021E-03 2617 0.322E-02 0.535E-01
RMM: 9 -0.158883500950E+04 0.77783E-02 -0.21197E-03 2515 0.271E-02 0.242E-01
RMM: 10 -0.158883450779E+04 0.50171E-03 -0.11702E-03 2495 0.220E-02 0.169E-01
RMM: 11 -0.158883433593E+04 0.17186E-03 -0.67863E-04 2486 0.168E-02 0.108E-01
RMM: 12 -0.158883427778E+04 0.58144E-04 -0.27820E-04 2439 0.110E-02 0.962E-02
RMM: 13 -0.158883407805E+04 0.19973E-03 -0.94201E-05 2298 0.656E-03 0.361E-02
RMM: 14 -0.158883405743E+04 0.20621E-04 -0.36172E-05 1686 0.376E-03 0.233E-02
RMM: 15 -0.158883405262E+04 0.48099E-05 -0.13521E-05 1382 0.237E-03
1280 T= 1549. E= -.14732548E+04 F= -.15888341E+04 E0= -.15888359E+04 EK= 0.57481E+02 SP= 0.58E+02 SK= 0.37E-02
Information: wavefunction orthogonal band 1207 0.8889
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158831150267E+04 0.52255E+00 -0.13482E+00 2420 0.830E-01 0.603E-01
RMM: 2 -0.158843464570E+04 -0.12314E+00 -0.34970E-01 2897 0.313E-01 0.171E+00
RMM: 3 -0.158843411037E+04 0.53533E-03 -0.58044E-02 2683 0.133E-01 0.184E+00
RMM: 4 -0.158847464422E+04 -0.40534E-01 -0.42587E-02 2609 0.105E-01 0.164E+00
RMM: 5 -0.158845346195E+04 0.21182E-01 -0.19108E-02 2489 0.761E-02 0.202E+00
RMM: 6 -0.158835456916E+04 0.98893E-01 -0.73661E-03 2503 0.489E-02 0.780E-01
RMM: 7 -0.158834850924E+04 0.60599E-02 -0.47618E-03 2565 0.401E-02 0.302E-01
RMM: 8 -0.158836226873E+04 -0.13759E-01 -0.44393E-03 2638 0.332E-02 0.624E-01
RMM: 9 -0.158834873578E+04 0.13533E-01 -0.30665E-03 2609 0.294E-02 0.280E-01
RMM: 10 -0.158834775941E+04 0.97637E-03 -0.14397E-03 2499 0.241E-02 0.180E-01
RMM: 11 -0.158834748803E+04 0.27138E-03 -0.68621E-04 2452 0.173E-02 0.117E-01
RMM: 12 -0.158834734161E+04 0.14642E-03 -0.28367E-04 2447 0.107E-02 0.673E-02
RMM: 13 -0.158834719479E+04 0.14683E-03 -0.87065E-05 2310 0.588E-03 0.374E-02
RMM: 14 -0.158834715790E+04 0.36883E-04 -0.38307E-05 1722 0.354E-03 0.257E-02
RMM: 15 -0.158834714557E+04 0.12335E-04 -0.13767E-05 1372 0.239E-03 0.151E-02
RMM: 16 -0.158834714434E+04 0.12316E-05 -0.72516E-06 1372 0.170E-03
1281 T= 1533. E= -.14732503E+04 F= -.15883471E+04 E0= -.15883484E+04 EK= 0.56871E+02 SP= 0.58E+02 SK= 0.70E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158755520783E+04 0.79194E+00 -0.14218E+00 2420 0.850E-01 0.597E-01
RMM: 2 -0.158768863162E+04 -0.13342E+00 -0.36962E-01 2903 0.322E-01 0.184E+00
RMM: 3 -0.158766650799E+04 0.22124E-01 -0.58470E-02 2665 0.135E-01 0.168E+00
RMM: 4 -0.158770809681E+04 -0.41589E-01 -0.41616E-02 2578 0.105E-01 0.218E+00
RMM: 5 -0.158765006338E+04 0.58033E-01 -0.18381E-02 2485 0.806E-02 0.147E+00
RMM: 6 -0.158761974214E+04 0.30321E-01 -0.81863E-03 2542 0.486E-02 0.928E-01
RMM: 7 -0.158759555847E+04 0.24184E-01 -0.53666E-03 2559 0.402E-02 0.344E-01
RMM: 8 -0.158760782842E+04 -0.12270E-01 -0.49919E-03 2648 0.349E-02 0.615E-01
RMM: 9 -0.158759461138E+04 0.13217E-01 -0.34618E-03 2604 0.316E-02 0.324E-01
RMM: 10 -0.158759318380E+04 0.14276E-02 -0.15195E-03 2488 0.252E-02 0.178E-01
RMM: 11 -0.158759288528E+04 0.29852E-03 -0.72895E-04 2454 0.177E-02 0.130E-01
RMM: 12 -0.158759269269E+04 0.19259E-03 -0.28542E-04 2414 0.113E-02 0.641E-02
RMM: 13 -0.158759260482E+04 0.87876E-04 -0.94617E-05 2333 0.617E-03 0.403E-02
RMM: 14 -0.158759257825E+04 0.26569E-04 -0.43340E-05 1759 0.366E-03 0.275E-02
RMM: 15 -0.158759256489E+04 0.13358E-04 -0.13545E-05 1378 0.236E-03 0.145E-02
RMM: 16 -0.158759256284E+04 0.20478E-05 -0.69741E-06 1373 0.163E-03
1282 T= 1509. E= -.14732253E+04 F= -.15875926E+04 E0= -.15875940E+04 EK= 0.55986E+02 SP= 0.58E+02 SK= 0.91E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158686914840E+04 0.72342E+00 -0.14694E+00 2420 0.856E-01 0.587E-01
RMM: 2 -0.158703127934E+04 -0.16213E+00 -0.40921E-01 2925 0.329E-01 0.208E+00
RMM: 3 -0.158696209595E+04 0.69183E-01 -0.60024E-02 2641 0.138E-01 0.143E+00
RMM: 4 -0.158699851784E+04 -0.36422E-01 -0.31913E-02 2579 0.970E-02 0.211E+00
RMM: 5 -0.158701531780E+04 -0.16800E-01 -0.16670E-02 2517 0.721E-02 0.180E+00
RMM: 6 -0.158692523151E+04 0.90086E-01 -0.83076E-03 2493 0.524E-02 0.627E-01
RMM: 7 -0.158691383610E+04 0.11395E-01 -0.45685E-03 2533 0.389E-02 0.327E-01
RMM: 8 -0.158693045046E+04 -0.16614E-01 -0.54345E-03 2685 0.343E-02 0.657E-01
RMM: 9 -0.158691224868E+04 0.18202E-01 -0.35452E-03 2624 0.318E-02 0.266E-01
RMM: 10 -0.158691144578E+04 0.80291E-03 -0.14777E-03 2483 0.244E-02 0.163E-01
RMM: 11 -0.158691132717E+04 0.11861E-03 -0.69434E-04 2457 0.170E-02 0.137E-01
RMM: 12 -0.158691101005E+04 0.31712E-03 -0.29622E-04 2444 0.110E-02 0.696E-02
RMM: 13 -0.158691086063E+04 0.14942E-03 -0.94101E-05 2327 0.628E-03 0.284E-02
RMM: 14 -0.158691085645E+04 0.41746E-05 -0.37448E-05 1683 0.340E-03
1283 T= 1487. E= -.14732006E+04 F= -.15869109E+04 E0= -.15869139E+04 EK= 0.55167E+02 SP= 0.59E+02 SK= 0.89E-02
Information: wavefunction orthogonal band 1195 0.8970
Information: wavefunction orthogonal band 1209 0.8991
Information: wavefunction orthogonal band 1210 0.8994
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158661265172E+04 0.29821E+00 -0.13723E+00 2421 0.834E-01 0.575E-01
RMM: 2 -0.158671339835E+04 -0.10075E+00 -0.38338E-01 2939 0.316E-01 0.160E+00
RMM: 3 -0.158674258422E+04 -0.29186E-01 -0.56532E-02 2622 0.134E-01 0.187E+00
RMM: 4 -0.158670252222E+04 0.40062E-01 -0.25271E-02 2622 0.884E-02 0.113E+00
RMM: 5 -0.158674927519E+04 -0.46753E-01 -0.12069E-02 2525 0.590E-02 0.196E+00
RMM: 6 -0.158665713564E+04 0.92140E-01 -0.67338E-03 2519 0.461E-02 0.564E-01
RMM: 7 -0.158665699268E+04 0.14296E-03 -0.37014E-03 2510 0.372E-02 0.400E-01
RMM: 8 -0.158666172234E+04 -0.47297E-02 -0.33878E-03 2615 0.291E-02 0.486E-01
RMM: 9 -0.158665387643E+04 0.78459E-02 -0.24481E-03 2608 0.267E-02 0.273E-01
RMM: 10 -0.158665258623E+04 0.12902E-02 -0.10964E-03 2478 0.216E-02 0.161E-01
RMM: 11 -0.158665244181E+04 0.14442E-03 -0.56574E-04 2447 0.158E-02 0.127E-01
RMM: 12 -0.158665222752E+04 0.21428E-03 -0.21944E-04 2383 0.104E-02 0.489E-02
RMM: 13 -0.158665221647E+04 0.11051E-04 -0.69854E-05 2205 0.548E-03 0.326E-02
RMM: 14 -0.158665220257E+04 0.13905E-04 -0.30206E-05 1639 0.309E-03 0.216E-02
RMM: 15 -0.158665219211E+04 0.10462E-04 -0.99529E-06 1373 0.194E-03 0.128E-02
RMM: 16 -0.158665218959E+04 0.25162E-05 -0.47467E-06 1370 0.133E-03
1284 T= 1476. E= -.14731921E+04 F= -.15866522E+04 E0= -.15866572E+04 EK= 0.54768E+02 SP= 0.59E+02 SK= 0.71E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158693747119E+04 -0.28528E+00 -0.13849E+00 2420 0.839E-01 0.587E-01
RMM: 2 -0.158697956134E+04 -0.42090E-01 -0.37935E-01 2939 0.314E-01 0.467E-01
RMM: 3 -0.158769783106E+04 -0.71827E+00 -0.83059E-02 2604 0.151E-01 0.486E+00
RMM: 4 -0.158706668651E+04 0.63114E+00 -0.43427E-02 2456 0.123E-01 0.159E+00
RMM: 5 -0.158703444242E+04 0.32244E-01 -0.19079E-02 2550 0.813E-02 0.148E+00
RMM: 6 -0.158698907464E+04 0.45368E-01 -0.76983E-03 2603 0.454E-02 0.767E-01
RMM: 7 -0.158697928925E+04 0.97854E-02 -0.46241E-03 2503 0.411E-02 0.352E-01
RMM: 8 -0.158697810527E+04 0.11840E-02 -0.19475E-03 2452 0.279E-02 0.270E-01
RMM: 9 -0.158697727204E+04 0.83323E-03 -0.10660E-03 2438 0.219E-02 0.174E-01
RMM: 10 -0.158697729973E+04 -0.27693E-04 -0.86316E-04 2485 0.192E-02 0.166E-01
RMM: 11 -0.158697716668E+04 0.13305E-03 -0.46143E-04 2464 0.146E-02 0.841E-02
RMM: 12 -0.158697758639E+04 -0.41971E-03 -0.26510E-04 2490 0.832E-03 0.131E-01
RMM: 13 -0.158697691519E+04 0.67120E-03 -0.11882E-04 2322 0.638E-03 0.426E-02
RMM: 14 -0.158697689546E+04 0.19725E-04 -0.45826E-05 1792 0.370E-03 0.246E-02
RMM: 15 -0.158697688509E+04 0.10370E-04 -0.13719E-05 1379 0.229E-03 0.170E-02
RMM: 16 -0.158697688159E+04 0.35084E-05 -0.74496E-06 1372 0.170E-03
1285 T= 1481. E= -.14732027E+04 F= -.15869769E+04 E0= -.15869816E+04 EK= 0.54955E+02 SP= 0.59E+02 SK= 0.53E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158777743335E+04 -0.80055E+00 -0.14346E+00 2420 0.857E-01 0.622E-01
RMM: 2 -0.158782589803E+04 -0.48465E-01 -0.37513E-01 2925 0.318E-01 0.630E-01
RMM: 3 -0.158841858547E+04 -0.59269E+00 -0.81261E-02 2621 0.150E-01 0.443E+00
RMM: 4 -0.158792909006E+04 0.48950E+00 -0.48306E-02 2469 0.126E-01 0.214E+00
RMM: 5 -0.158782917181E+04 0.99918E-01 -0.18540E-02 2460 0.881E-02 0.899E-01
RMM: 6 -0.158792511854E+04 -0.95947E-01 -0.13474E-02 2619 0.551E-02 0.194E+00
RMM: 7 -0.158781931294E+04 0.10581E+00 -0.73196E-03 2526 0.479E-02 0.375E-01
RMM: 8 -0.158782977786E+04 -0.10465E-01 -0.42156E-03 2536 0.369E-02 0.553E-01
RMM: 9 -0.158781798536E+04 0.11793E-01 -0.27492E-03 2548 0.280E-02 0.306E-01
RMM: 10 -0.158781659216E+04 0.13932E-02 -0.13407E-03 2483 0.236E-02 0.180E-01
RMM: 11 -0.158781666957E+04 -0.77405E-04 -0.78958E-04 2467 0.185E-02 0.179E-01
RMM: 12 -0.158781637640E+04 0.29316E-03 -0.37720E-04 2437 0.134E-02 0.101E-01
RMM: 13 -0.158781625108E+04 0.12532E-03 -0.13302E-04 2322 0.776E-03 0.553E-02
RMM: 14 -0.158781621856E+04 0.32518E-04 -0.57584E-05 1964 0.458E-03 0.337E-02
RMM: 15 -0.158781620445E+04 0.14112E-04 -0.24638E-05 1562 0.293E-03 0.199E-02
RMM: 16 -0.158781620198E+04 0.24734E-05 -0.10548E-05 1372 0.204E-03
1286 T= 1501. E= -.14732205E+04 F= -.15878162E+04 E0= -.15878171E+04 EK= 0.55665E+02 SP= 0.59E+02 SK= 0.46E-02
Information: wavefunction orthogonal band 1209 0.8777
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158889036007E+04 -0.10742E+01 -0.14166E+00 2420 0.848E-01 0.657E-01
RMM: 2 -0.158893750924E+04 -0.47149E-01 -0.37668E-01 2925 0.317E-01 0.774E-01
RMM: 3 -0.158953619307E+04 -0.59868E+00 -0.79401E-02 2551 0.155E-01 0.509E+00
RMM: 4 -0.158895890527E+04 0.57729E+00 -0.35433E-02 2453 0.116E-01 0.806E-01
RMM: 5 -0.158896326403E+04 -0.43588E-02 -0.14699E-02 2590 0.711E-02 0.872E-01
RMM: 6 -0.158896723692E+04 -0.39729E-02 -0.72165E-03 2598 0.421E-02 0.139E+00
RMM: 7 -0.158893318311E+04 0.34054E-01 -0.54755E-03 2549 0.410E-02 0.396E-01
RMM: 8 -0.158894054302E+04 -0.73599E-02 -0.34808E-03 2561 0.323E-02 0.457E-01
RMM: 9 -0.158893200311E+04 0.85399E-02 -0.23187E-03 2569 0.246E-02 0.323E-01
RMM: 10 -0.158893002209E+04 0.19810E-02 -0.12241E-03 2499 0.220E-02 0.200E-01
RMM: 11 -0.158893002938E+04 -0.72886E-05 -0.82082E-04 2508 0.182E-02 0.184E-01
RMM: 12 -0.158892961684E+04 0.41254E-03 -0.39814E-04 2456 0.134E-02 0.912E-02
RMM: 13 -0.158892945067E+04 0.16616E-03 -0.13298E-04 2318 0.766E-03 0.559E-02
RMM: 14 -0.158892940534E+04 0.45329E-04 -0.46087E-05 1850 0.446E-03 0.269E-02
RMM: 15 -0.158892939902E+04 0.63186E-05 -0.17676E-05 1423 0.264E-03
1287 T= 1526. E= -.14732560E+04 F= -.15889294E+04 E0= -.15889235E+04 EK= 0.56630E+02 SP= 0.59E+02 SK= 0.56E-02
Information: wavefunction orthogonal band 1204 0.8924
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158982908455E+04 -0.89968E+00 -0.13865E+00 2420 0.839E-01 0.650E-01
RMM: 2 -0.158989243409E+04 -0.63350E-01 -0.37003E-01 2920 0.317E-01 0.910E-01
RMM: 3 -0.159026849388E+04 -0.37606E+00 -0.68926E-02 2613 0.143E-01 0.373E+00
RMM: 4 -0.158998445257E+04 0.28404E+00 -0.46916E-02 2479 0.124E-01 0.197E+00
RMM: 5 -0.158993062200E+04 0.53831E-01 -0.19041E-02 2460 0.863E-02 0.133E+00
RMM: 6 -0.158988771453E+04 0.42907E-01 -0.81426E-03 2588 0.474E-02 0.113E+00
RMM: 7 -0.158987523555E+04 0.12479E-01 -0.53124E-03 2506 0.427E-02 0.482E-01
RMM: 8 -0.158987140529E+04 0.38303E-02 -0.27823E-03 2501 0.298E-02 0.422E-01
RMM: 9 -0.158986797909E+04 0.34262E-02 -0.13794E-03 2464 0.233E-02 0.203E-01
RMM: 10 -0.158986790813E+04 0.70959E-04 -0.92334E-04 2478 0.199E-02 0.193E-01
RMM: 11 -0.158986799439E+04 -0.86260E-04 -0.76598E-04 2539 0.170E-02 0.171E-01
RMM: 12 -0.158986748813E+04 0.50626E-03 -0.38096E-04 2453 0.130E-02 0.740E-02
RMM: 13 -0.158986741692E+04 0.71210E-04 -0.12058E-04 2307 0.736E-03 0.366E-02
RMM: 14 -0.158986740610E+04 0.10820E-04 -0.50628E-05 1809 0.387E-03 0.241E-02
RMM: 15 -0.158986740496E+04 0.11434E-05 -0.16049E-05 1415 0.242E-03
1288 T= 1547. E= -.14732889E+04 F= -.15898674E+04 E0= -.15898545E+04 EK= 0.57395E+02 SP= 0.59E+02 SK= 0.91E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159015771758E+04 -0.29031E+00 -0.14704E+00 2420 0.870E-01 0.643E-01
RMM: 2 -0.159028114354E+04 -0.12343E+00 -0.38262E-01 2908 0.328E-01 0.165E+00
RMM: 3 -0.159031442828E+04 -0.33285E-01 -0.62279E-02 2639 0.139E-01 0.222E+00
RMM: 4 -0.159034243100E+04 -0.28003E-01 -0.45281E-02 2564 0.114E-01 0.185E+00
RMM: 5 -0.159024963305E+04 0.92798E-01 -0.17759E-02 2461 0.794E-02 0.136E+00
RMM: 6 -0.159021180153E+04 0.37832E-01 -0.77421E-03 2623 0.456E-02 0.908E-01
RMM: 7 -0.159019842743E+04 0.13374E-01 -0.39423E-03 2486 0.387E-02 0.350E-01
RMM: 8 -0.159020699241E+04 -0.85650E-02 -0.38261E-03 2612 0.320E-02 0.532E-01
RMM: 9 -0.159020018633E+04 0.68061E-02 -0.28176E-03 2615 0.276E-02 0.277E-01
RMM: 10 -0.159019767480E+04 0.25115E-02 -0.14109E-03 2502 0.232E-02 0.184E-01
RMM: 11 -0.159019744191E+04 0.23289E-03 -0.69986E-04 2452 0.175E-02 0.136E-01
RMM: 12 -0.159019713687E+04 0.30504E-03 -0.27392E-04 2414 0.112E-02 0.772E-02
RMM: 13 -0.159019703827E+04 0.98606E-04 -0.79877E-05 2271 0.608E-03 0.387E-02
RMM: 14 -0.159019702357E+04 0.14695E-04 -0.29962E-05 1656 0.336E-03 0.239E-02
RMM: 15 -0.159019702226E+04 0.13088E-05 -0.13574E-05 1376 0.231E-03
1289 T= 1551. E= -.14732871E+04 F= -.15901970E+04 E0= -.15901799E+04 EK= 0.57541E+02 SP= 0.59E+02 SK= 0.15E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158983224353E+04 0.36478E+00 -0.15316E+00 2420 0.883E-01 0.640E-01
RMM: 2 -0.159003320693E+04 -0.20096E+00 -0.41503E-01 2907 0.337E-01 0.221E+00
RMM: 3 -0.158994866197E+04 0.84545E-01 -0.64696E-02 2629 0.143E-01 0.187E+00
RMM: 4 -0.158999883240E+04 -0.50170E-01 -0.51846E-02 2584 0.118E-01 0.203E+00
RMM: 5 -0.158989468141E+04 0.10415E+00 -0.20594E-02 2465 0.875E-02 0.104E+00
RMM: 6 -0.158995291762E+04 -0.58236E-01 -0.10667E-02 2535 0.552E-02 0.174E+00
RMM: 7 -0.158988563690E+04 0.67281E-01 -0.59319E-03 2523 0.423E-02 0.574E-01
RMM: 8 -0.158987784130E+04 0.77956E-02 -0.36364E-03 2535 0.346E-02 0.408E-01
RMM: 9 -0.158987425159E+04 0.35897E-02 -0.17353E-03 2453 0.269E-02 0.232E-01
RMM: 10 -0.158987422844E+04 0.23147E-04 -0.11895E-03 2480 0.232E-02 0.214E-01
RMM: 11 -0.158987383759E+04 0.39085E-03 -0.68611E-04 2460 0.176E-02 0.134E-01
RMM: 12 -0.158987364298E+04 0.19461E-03 -0.27815E-04 2378 0.113E-02 0.749E-02
RMM: 13 -0.158987358349E+04 0.59492E-04 -0.96280E-05 2309 0.641E-03 0.413E-02
RMM: 14 -0.158987356715E+04 0.16344E-04 -0.39227E-05 1707 0.356E-03 0.276E-02
RMM: 15 -0.158987355947E+04 0.76804E-05 -0.15435E-05 1399 0.237E-03
1290 T= 1537. E= -.14732669E+04 F= -.15898736E+04 E0= -.15898537E+04 EK= 0.57005E+02 SP= 0.60E+02 SK= 0.22E-01
Information: wavefunction orthogonal band 1208 0.8975
Information: wavefunction orthogonal band 1209 0.8449
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158916214141E+04 0.71143E+00 -0.15232E+00 2420 0.874E-01 0.607E-01
RMM: 2 -0.158924850763E+04 -0.86366E-01 -0.42382E-01 2927 0.333E-01 0.137E+00
RMM: 3 -0.158936691036E+04 -0.11840E+00 -0.64387E-02 2637 0.142E-01 0.249E+00
RMM: 4 -0.158924453219E+04 0.12238E+00 -0.29824E-02 2582 0.977E-02 0.120E+00
RMM: 5 -0.158922117004E+04 0.23362E-01 -0.10796E-02 2510 0.629E-02 0.607E-01
RMM: 6 -0.158925682109E+04 -0.35651E-01 -0.67372E-03 2583 0.409E-02 0.155E+00
RMM: 7 -0.158920981754E+04 0.47004E-01 -0.40541E-03 2513 0.366E-02 0.404E-01
RMM: 8 -0.158921675637E+04 -0.69388E-02 -0.41185E-03 2666 0.324E-02 0.541E-01
RMM: 9 -0.158920792861E+04 0.88278E-02 -0.28802E-03 2639 0.280E-02 0.256E-01
RMM: 10 -0.158920636037E+04 0.15682E-02 -0.11981E-03 2484 0.224E-02 0.165E-01
RMM: 11 -0.158920627053E+04 0.89840E-04 -0.64927E-04 2455 0.167E-02 0.126E-01
RMM: 12 -0.158920598752E+04 0.28300E-03 -0.24374E-04 2413 0.107E-02 0.732E-02
RMM: 13 -0.158920589056E+04 0.96965E-04 -0.73907E-05 2214 0.578E-03 0.353E-02
RMM: 14 -0.158920587165E+04 0.18911E-04 -0.27765E-05 1622 0.326E-03 0.245E-02
RMM: 15 -0.158920586646E+04 0.51908E-05 -0.10245E-05 1373 0.204E-03
1291 T= 1512. E= -.14732343E+04 F= -.15892059E+04 E0= -.15891834E+04 EK= 0.56106E+02 SP= 0.60E+02 SK= 0.26E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158861029031E+04 0.59558E+00 -0.15406E+00 2422 0.866E-01 0.608E-01
RMM: 2 -0.158879120063E+04 -0.18091E+00 -0.45323E-01 2939 0.332E-01 0.208E+00
RMM: 3 -0.158871480435E+04 0.76396E-01 -0.64853E-02 2616 0.143E-01 0.171E+00
RMM: 4 -0.158881374835E+04 -0.98944E-01 -0.53541E-02 2646 0.115E-01 0.204E+00
RMM: 5 -0.158866093386E+04 0.15281E+00 -0.18016E-02 2451 0.805E-02 0.491E-01
RMM: 6 -0.158867835343E+04 -0.17420E-01 -0.86148E-03 2624 0.489E-02 0.817E-01
RMM: 7 -0.158866764623E+04 0.10707E-01 -0.35032E-03 2643 0.279E-02 0.709E-01
RMM: 8 -0.158866733615E+04 0.31008E-03 -0.44566E-03 2686 0.339E-02 0.549E-01
RMM: 9 -0.158866014863E+04 0.71875E-02 -0.32641E-03 2650 0.304E-02 0.293E-01
RMM: 10 -0.158865782802E+04 0.23206E-02 -0.14143E-03 2500 0.235E-02 0.150E-01
RMM: 11 -0.158865763041E+04 0.19761E-03 -0.56693E-04 2432 0.159E-02 0.116E-01
RMM: 12 -0.158865740253E+04 0.22788E-03 -0.20205E-04 2332 0.972E-03 0.678E-02
RMM: 13 -0.158865735526E+04 0.47265E-04 -0.62098E-05 2164 0.538E-03 0.361E-02
RMM: 14 -0.158865733424E+04 0.21023E-04 -0.22919E-05 1516 0.293E-03 0.222E-02
RMM: 15 -0.158865732936E+04 0.48815E-05 -0.10168E-05 1372 0.199E-03
1292 T= 1491. E= -.14731988E+04 F= -.15886573E+04 E0= -.15886347E+04 EK= 0.55321E+02 SP= 0.60E+02 SK= 0.26E-01
Information: wavefunction orthogonal band 1206 0.8974
Information: wavefunction orthogonal band 1210 0.8860
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158855793924E+04 0.99395E-01 -0.14481E+00 2422 0.848E-01 0.591E-01
RMM: 2 -0.158864075522E+04 -0.82816E-01 -0.42091E-01 2945 0.319E-01 0.117E+00
RMM: 3 -0.158875519101E+04 -0.11444E+00 -0.61272E-02 2656 0.136E-01 0.254E+00
RMM: 4 -0.158871526024E+04 0.39931E-01 -0.39552E-02 2526 0.109E-01 0.191E+00
RMM: 5 -0.158861306834E+04 0.10219E+00 -0.14085E-02 2455 0.750E-02 0.608E-01
RMM: 6 -0.158864137669E+04 -0.28308E-01 -0.69556E-03 2639 0.418E-02 0.129E+00
RMM: 7 -0.158860917416E+04 0.32203E-01 -0.49098E-03 2532 0.389E-02 0.492E-01
RMM: 8 -0.158860721223E+04 0.19619E-02 -0.34790E-03 2579 0.319E-02 0.488E-01
RMM: 9 -0.158860240718E+04 0.48051E-02 -0.18106E-03 2505 0.264E-02 0.217E-01
RMM: 10 -0.158860221991E+04 0.18727E-03 -0.10475E-03 2484 0.209E-02 0.174E-01
RMM: 11 -0.158860198667E+04 0.23324E-03 -0.55165E-04 2452 0.156E-02 0.130E-01
RMM: 12 -0.158860174168E+04 0.24498E-03 -0.20785E-04 2357 0.101E-02 0.574E-02
RMM: 13 -0.158860170833E+04 0.33357E-04 -0.69237E-05 2165 0.532E-03 0.350E-02
RMM: 14 -0.158860169835E+04 0.99716E-05 -0.26303E-05 1596 0.307E-03
1293 T= 1483. E= -.14731971E+04 F= -.15886017E+04 E0= -.15885833E+04 EK= 0.55006E+02 SP= 0.60E+02 SK= 0.24E-01
Information: wavefunction orthogonal band 1209 0.8599
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158902324159E+04 -0.42153E+00 -0.13846E+00 2420 0.827E-01 0.594E-01
RMM: 2 -0.158907966887E+04 -0.56427E-01 -0.40643E-01 2945 0.315E-01 0.884E-01
RMM: 3 -0.158938673853E+04 -0.30707E+00 -0.64650E-02 2577 0.142E-01 0.347E+00
RMM: 4 -0.158919527291E+04 0.19147E+00 -0.46523E-02 2586 0.112E-01 0.188E+00
RMM: 5 -0.158908084059E+04 0.11443E+00 -0.17214E-02 2461 0.801E-02 0.738E-01
RMM: 6 -0.158915542191E+04 -0.74581E-01 -0.10628E-02 2549 0.530E-02 0.197E+00
RMM: 7 -0.158906708345E+04 0.88338E-01 -0.67015E-03 2568 0.439E-02 0.344E-01
RMM: 8 -0.158907603935E+04 -0.89559E-02 -0.39522E-03 2559 0.346E-02 0.568E-01
RMM: 9 -0.158906639241E+04 0.96469E-02 -0.22684E-03 2526 0.264E-02 0.247E-01
RMM: 10 -0.158906539748E+04 0.99492E-03 -0.10865E-03 2465 0.215E-02 0.189E-01
RMM: 11 -0.158906532020E+04 0.77283E-04 -0.76255E-04 2497 0.179E-02 0.150E-01
RMM: 12 -0.158906507698E+04 0.24323E-03 -0.33460E-04 2419 0.127E-02 0.804E-02
RMM: 13 -0.158906500808E+04 0.68893E-04 -0.11046E-04 2313 0.699E-03 0.466E-02
RMM: 14 -0.158906499274E+04 0.15348E-04 -0.46907E-05 1828 0.408E-03 0.274E-02
RMM: 15 -0.158906498867E+04 0.40659E-05 -0.16678E-05 1421 0.259E-03
1294 T= 1488. E= -.14732217E+04 F= -.15890650E+04 E0= -.15890529E+04 EK= 0.55200E+02 SP= 0.61E+02 SK= 0.21E-01
Information: wavefunction orthogonal band 1206 0.8772
Information: wavefunction orthogonal band 1207 0.8995
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158964915805E+04 -0.58417E+00 -0.13213E+00 2420 0.808E-01 0.604E-01
RMM: 2 -0.158971409619E+04 -0.64938E-01 -0.37995E-01 2935 0.312E-01 0.919E-01
RMM: 3 -0.158998432798E+04 -0.27023E+00 -0.63703E-02 2607 0.138E-01 0.336E+00
RMM: 4 -0.158980139505E+04 0.18293E+00 -0.43880E-02 2498 0.117E-01 0.179E+00
RMM: 5 -0.158970235448E+04 0.99041E-01 -0.17233E-02 2464 0.814E-02 0.791E-01
RMM: 6 -0.158970475709E+04 -0.24026E-02 -0.67610E-03 2558 0.475E-02 0.786E-01
RMM: 7 -0.158969426241E+04 0.10495E-01 -0.30659E-03 2614 0.269E-02 0.530E-01
RMM: 8 -0.158969031341E+04 0.39490E-02 -0.19515E-03 2497 0.273E-02 0.304E-01
RMM: 9 -0.158969401781E+04 -0.37044E-02 -0.20204E-03 2632 0.236E-02 0.375E-01
RMM: 10 -0.158968943611E+04 0.45817E-02 -0.15459E-03 2622 0.211E-02 0.216E-01
RMM: 11 -0.158968862616E+04 0.80995E-03 -0.78250E-04 2505 0.178E-02 0.155E-01
RMM: 12 -0.158968832137E+04 0.30480E-03 -0.31564E-04 2421 0.122E-02 0.729E-02
RMM: 13 -0.158968822995E+04 0.91412E-04 -0.86210E-05 2293 0.637E-03 0.412E-02
RMM: 14 -0.158968821689E+04 0.13066E-04 -0.27614E-05 1623 0.330E-03 0.241E-02
RMM: 15 -0.158968821332E+04 0.35629E-05 -0.11914E-05 1373 0.219E-03
1295 T= 1498. E= -.14732523E+04 F= -.15896882E+04 E0= -.15896815E+04 EK= 0.55558E+02 SP= 0.61E+02 SK= 0.20E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158993205463E+04 -0.24384E+00 -0.13939E+00 2421 0.833E-01 0.600E-01
RMM: 2 -0.159001196643E+04 -0.79912E-01 -0.38340E-01 2928 0.323E-01 0.122E+00
RMM: 3 -0.159015785783E+04 -0.14589E+00 -0.60970E-02 2637 0.137E-01 0.268E+00
RMM: 4 -0.159007331093E+04 0.84547E-01 -0.40590E-02 2543 0.109E-01 0.176E+00
RMM: 5 -0.158998541484E+04 0.87896E-01 -0.15728E-02 2460 0.765E-02 0.693E-01
RMM: 6 -0.159004228484E+04 -0.56870E-01 -0.88123E-03 2559 0.479E-02 0.174E+00
RMM: 7 -0.158997344665E+04 0.68838E-01 -0.47963E-03 2522 0.390E-02 0.344E-01
RMM: 8 -0.158998270864E+04 -0.92620E-02 -0.40240E-03 2618 0.327E-02 0.581E-01
RMM: 9 -0.158997240655E+04 0.10302E-01 -0.21228E-03 2530 0.263E-02 0.219E-01
RMM: 10 -0.158997211099E+04 0.29556E-03 -0.11001E-03 2486 0.213E-02 0.200E-01
RMM: 11 -0.158997186874E+04 0.24225E-03 -0.64872E-04 2462 0.169E-02 0.142E-01
RMM: 12 -0.158997165886E+04 0.20988E-03 -0.28242E-04 2410 0.117E-02 0.724E-02
RMM: 13 -0.158997160636E+04 0.52500E-04 -0.93352E-05 2303 0.639E-03 0.457E-02
RMM: 14 -0.158997158857E+04 0.17794E-04 -0.42974E-05 1753 0.380E-03 0.259E-02
RMM: 15 -0.158997158806E+04 0.50307E-06 -0.15119E-05 1399 0.243E-03
1296 T= 1499. E= -.14732682E+04 F= -.15899716E+04 E0= -.15899696E+04 EK= 0.55591E+02 SP= 0.61E+02 SK= 0.20E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158964190122E+04 0.32969E+00 -0.15332E+00 2422 0.874E-01 0.605E-01
RMM: 2 -0.158977686987E+04 -0.13497E+00 -0.41241E-01 2899 0.338E-01 0.171E+00
RMM: 3 -0.158978284708E+04 -0.59772E-02 -0.65212E-02 2643 0.143E-01 0.208E+00
RMM: 4 -0.158980733662E+04 -0.24490E-01 -0.45660E-02 2583 0.111E-01 0.172E+00
RMM: 5 -0.158970467566E+04 0.10266E+00 -0.17801E-02 2470 0.795E-02 0.897E-01
RMM: 6 -0.158977686062E+04 -0.72185E-01 -0.10452E-02 2618 0.497E-02 0.179E+00
RMM: 7 -0.158968665908E+04 0.90202E-01 -0.60459E-03 2508 0.438E-02 0.334E-01
RMM: 8 -0.158970135876E+04 -0.14700E-01 -0.53837E-03 2631 0.368E-02 0.609E-01
RMM: 9 -0.158968607931E+04 0.15279E-01 -0.28342E-03 2544 0.293E-02 0.272E-01
RMM: 10 -0.158968535145E+04 0.72786E-03 -0.12358E-03 2466 0.230E-02 0.197E-01
RMM: 11 -0.158968525027E+04 0.10118E-03 -0.73320E-04 2451 0.181E-02 0.149E-01
RMM: 12 -0.158968495232E+04 0.29795E-03 -0.30088E-04 2425 0.119E-02 0.739E-02
RMM: 13 -0.158968488109E+04 0.71230E-04 -0.98298E-05 2304 0.665E-03 0.428E-02
RMM: 14 -0.158968486200E+04 0.19090E-04 -0.46764E-05 1798 0.391E-03 0.252E-02
RMM: 15 -0.158968485788E+04 0.41177E-05 -0.14958E-05 1390 0.248E-03
1297 T= 1485. E= -.14732497E+04 F= -.15896849E+04 E0= -.15896882E+04 EK= 0.55092E+02 SP= 0.61E+02 SK= 0.19E-01
Information: wavefunction orthogonal band 1206 0.8950
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158901932531E+04 0.66554E+00 -0.16226E+00 2421 0.889E-01 0.611E-01
RMM: 2 -0.158908822017E+04 -0.68895E-01 -0.45479E-01 2937 0.346E-01 0.859E-01
RMM: 3 -0.158938905588E+04 -0.30084E+00 -0.73056E-02 2615 0.149E-01 0.348E+00
RMM: 4 -0.158919267410E+04 0.19638E+00 -0.44937E-02 2525 0.117E-01 0.165E+00
RMM: 5 -0.158923783513E+04 -0.45161E-01 -0.23360E-02 2540 0.835E-02 0.243E+00
RMM: 6 -0.158907307036E+04 0.16476E+00 -0.93901E-03 2466 0.561E-02 0.685E-01
RMM: 7 -0.158906865363E+04 0.44167E-02 -0.59184E-03 2564 0.445E-02 0.324E-01
RMM: 8 -0.158908006707E+04 -0.11413E-01 -0.40818E-03 2562 0.330E-02 0.594E-01
RMM: 9 -0.158906875779E+04 0.11309E-01 -0.25898E-03 2560 0.276E-02 0.256E-01
RMM: 10 -0.158906742972E+04 0.13281E-02 -0.13103E-03 2485 0.231E-02 0.187E-01
RMM: 11 -0.158906733624E+04 0.93485E-04 -0.79603E-04 2483 0.183E-02 0.153E-01
RMM: 12 -0.158906706997E+04 0.26627E-03 -0.34005E-04 2436 0.125E-02 0.829E-02
RMM: 13 -0.158906696572E+04 0.10425E-03 -0.11283E-04 2316 0.720E-03 0.331E-02
RMM: 14 -0.158906695900E+04 0.67213E-05 -0.43688E-05 1772 0.374E-03
1298 T= 1463. E= -.14732237E+04 F= -.15890670E+04 E0= -.15890754E+04 EK= 0.54284E+02 SP= 0.62E+02 SK= 0.15E-01
Information: wavefunction orthogonal band 1204 0.8980
Information: wavefunction orthogonal band 1207 0.8668
Information: wavefunction orthogonal band 1209 0.8931
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158852112633E+04 0.54584E+00 -0.15081E+00 2422 0.863E-01 0.610E-01
RMM: 2 -0.158857428565E+04 -0.53159E-01 -0.40168E-01 2928 0.331E-01 0.805E-01
RMM: 3 -0.158893985255E+04 -0.36557E+00 -0.72129E-02 2593 0.148E-01 0.367E+00
RMM: 4 -0.158859435892E+04 0.34549E+00 -0.28142E-02 2463 0.103E-01 0.138E+00
RMM: 5 -0.158865790645E+04 -0.63548E-01 -0.15931E-02 2563 0.687E-02 0.186E+00
RMM: 6 -0.158857260745E+04 0.85299E-01 -0.82691E-03 2497 0.520E-02 0.491E-01
RMM: 7 -0.158857295641E+04 -0.34897E-03 -0.51727E-03 2556 0.387E-02 0.445E-01
RMM: 8 -0.158856501841E+04 0.79380E-02 -0.25064E-03 2531 0.276E-02 0.263E-01
RMM: 9 -0.158856566285E+04 -0.64444E-03 -0.15285E-03 2513 0.233E-02 0.265E-01
RMM: 10 -0.158856830607E+04 -0.26432E-02 -0.16654E-03 2678 0.195E-02 0.347E-01
RMM: 11 -0.158856371682E+04 0.45892E-02 -0.11808E-03 2625 0.193E-02 0.145E-01
RMM: 12 -0.158856342451E+04 0.29231E-03 -0.40746E-04 2452 0.131E-02 0.661E-02
RMM: 13 -0.158856335775E+04 0.66765E-04 -0.11327E-04 2317 0.692E-03 0.420E-02
RMM: 14 -0.158856329815E+04 0.59601E-04 -0.51922E-05 1863 0.388E-03 0.247E-02
RMM: 15 -0.158856328713E+04 0.11014E-04 -0.14595E-05 1400 0.245E-03 0.140E-02
RMM: 16 -0.158856328552E+04 0.16099E-05 -0.59320E-06 1372 0.157E-03
1299 T= 1446. E= -.14731910E+04 F= -.15885633E+04 E0= -.15885769E+04 EK= 0.53634E+02 SP= 0.62E+02 SK= 0.94E-02
Information: wavefunction orthogonal band 1210 0.8717
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158852632825E+04 0.36959E-01 -0.13962E+00 2422 0.833E-01 0.571E-01
RMM: 2 -0.158860728015E+04 -0.80952E-01 -0.37466E-01 2922 0.319E-01 0.105E+00
RMM: 3 -0.158874210791E+04 -0.13483E+00 -0.58798E-02 2648 0.134E-01 0.253E+00
RMM: 4 -0.158866341326E+04 0.78695E-01 -0.38307E-02 2509 0.105E-01 0.139E+00
RMM: 5 -0.158866202661E+04 0.13866E-02 -0.17123E-02 2476 0.762E-02 0.189E+00
RMM: 6 -0.158857966951E+04 0.82357E-01 -0.79619E-03 2490 0.507E-02 0.974E-01
RMM: 7 -0.158856656533E+04 0.13104E-01 -0.49579E-03 2519 0.428E-02 0.328E-01
RMM: 8 -0.158858102332E+04 -0.14458E-01 -0.43719E-03 2605 0.323E-02 0.548E-01
RMM: 9 -0.158856545522E+04 0.15568E-01 -0.27471E-03 2575 0.273E-02 0.229E-01
RMM: 10 -0.158856504780E+04 0.40741E-03 -0.13708E-03 2500 0.232E-02 0.183E-01
RMM: 11 -0.158856483692E+04 0.21088E-03 -0.77681E-04 2476 0.181E-02 0.141E-01
RMM: 12 -0.158856458982E+04 0.24710E-03 -0.31857E-04 2426 0.122E-02 0.794E-02
RMM: 13 -0.158856451444E+04 0.75374E-04 -0.10608E-04 2322 0.692E-03 0.459E-02
RMM: 14 -0.158856449567E+04 0.18776E-04 -0.44438E-05 1793 0.393E-03 0.285E-02
RMM: 15 -0.158856448523E+04 0.10437E-04 -0.18954E-05 1444 0.268E-03 0.166E-02
RMM: 16 -0.158856448362E+04 0.16130E-05 -0.88702E-06 1372 0.182E-03
1300 T= 1442. E= -.14731855E+04 F= -.15885645E+04 E0= -.15885842E+04 EK= 0.53509E+02 SP= 0.62E+02 SK= 0.44E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158910974921E+04 -0.54526E+00 -0.13646E+00 2420 0.825E-01 0.577E-01
RMM: 2 -0.158917562892E+04 -0.65880E-01 -0.36406E-01 2934 0.314E-01 0.113E+00
RMM: 3 -0.158929355084E+04 -0.11792E+00 -0.56688E-02 2612 0.133E-01 0.231E+00
RMM: 4 -0.158917465308E+04 0.11890E+00 -0.18067E-02 2519 0.812E-02 0.111E+00
RMM: 5 -0.158917515350E+04 -0.50042E-03 -0.88036E-03 2650 0.497E-02 0.106E+00
RMM: 6 -0.158915433929E+04 0.20814E-01 -0.50314E-03 2485 0.417E-02 0.471E-01
RMM: 7 -0.158915536316E+04 -0.10239E-02 -0.37721E-03 2555 0.327E-02 0.472E-01
RMM: 8 -0.158914874669E+04 0.66165E-02 -0.22260E-03 2521 0.276E-02 0.261E-01
RMM: 9 -0.158915146307E+04 -0.27164E-02 -0.17083E-03 2547 0.241E-02 0.300E-01
RMM: 10 -0.158915032628E+04 0.11368E-02 -0.16125E-03 2627 0.203E-02 0.270E-01
RMM: 11 -0.158914767288E+04 0.26534E-02 -0.77799E-04 2516 0.169E-02 0.117E-01
RMM: 12 -0.158914745156E+04 0.22132E-03 -0.22904E-04 2348 0.102E-02 0.546E-02
RMM: 13 -0.158914740650E+04 0.45063E-04 -0.71696E-05 2150 0.532E-03 0.330E-02
RMM: 14 -0.158914738838E+04 0.18117E-04 -0.25169E-05 1581 0.294E-03 0.229E-02
RMM: 15 -0.158914738051E+04 0.78713E-05 -0.10017E-05 1373 0.195E-03
1301 T= 1455. E= -.14732058E+04 F= -.15891474E+04 E0= -.15891734E+04 EK= 0.53992E+02 SP= 0.62E+02 SK= 0.14E-02
Information: wavefunction orthogonal band 1196 0.8997
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159000920872E+04 -0.86182E+00 -0.13928E+00 2420 0.829E-01 0.595E-01
RMM: 2 -0.159005569929E+04 -0.46491E-01 -0.37451E-01 2930 0.317E-01 0.630E-01
RMM: 3 -0.159048617065E+04 -0.43047E+00 -0.71877E-02 2591 0.146E-01 0.386E+00
RMM: 4 -0.159009768952E+04 0.38848E+00 -0.30701E-02 2457 0.104E-01 0.872E-01
RMM: 5 -0.159012694973E+04 -0.29260E-01 -0.14733E-02 2592 0.652E-02 0.177E+00
RMM: 6 -0.159005422584E+04 0.72724E-01 -0.68651E-03 2489 0.462E-02 0.510E-01
RMM: 7 -0.159005125909E+04 0.29668E-02 -0.49033E-03 2556 0.393E-02 0.358E-01
RMM: 8 -0.159004913527E+04 0.21238E-02 -0.18842E-03 2456 0.268E-02 0.249E-01
RMM: 9 -0.159005350299E+04 -0.43677E-02 -0.17819E-03 2556 0.235E-02 0.387E-01
RMM: 10 -0.159004985028E+04 0.36527E-02 -0.15989E-03 2625 0.208E-02 0.242E-01
RMM: 11 -0.159004883974E+04 0.10105E-02 -0.75960E-04 2516 0.168E-02 0.139E-01
RMM: 12 -0.159004834261E+04 0.49714E-03 -0.29887E-04 2438 0.113E-02 0.756E-02
RMM: 13 -0.159004822596E+04 0.11665E-03 -0.99293E-05 2315 0.647E-03 0.427E-02
RMM: 14 -0.159004820189E+04 0.24069E-04 -0.37173E-05 1703 0.362E-03 0.286E-02
RMM: 15 -0.159004819347E+04 0.84184E-05 -0.14475E-05 1381 0.237E-03
1302 T= 1477. E= -.14732497E+04 F= -.15900482E+04 E0= -.15900786E+04 EK= 0.54808E+02 SP= 0.62E+02 SK= 0.37E-03
Information: wavefunction orthogonal band 1197 0.8895
Information: wavefunction orthogonal band 1210 0.8967
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159068087459E+04 -0.63267E+00 -0.14592E+00 2422 0.848E-01 0.636E-01
RMM: 2 -0.159076796756E+04 -0.87093E-01 -0.39706E-01 2931 0.327E-01 0.122E+00
RMM: 3 -0.159090888917E+04 -0.14092E+00 -0.65182E-02 2631 0.141E-01 0.256E+00
RMM: 4 -0.159091443940E+04 -0.55502E-02 -0.36718E-02 2542 0.103E-01 0.184E+00
RMM: 5 -0.159079869432E+04 0.11575E+00 -0.16092E-02 2493 0.719E-02 0.203E+00
RMM: 6 -0.159072537414E+04 0.73320E-01 -0.95818E-03 2502 0.576E-02 0.391E-01
RMM: 7 -0.159072509652E+04 0.27762E-03 -0.51029E-03 2529 0.407E-02 0.431E-01
RMM: 8 -0.159072891892E+04 -0.38224E-02 -0.35033E-03 2552 0.319E-02 0.401E-01
RMM: 9 -0.159072433463E+04 0.45843E-02 -0.20209E-03 2554 0.232E-02 0.239E-01
RMM: 10 -0.159072251691E+04 0.18177E-02 -0.11266E-03 2504 0.206E-02 0.167E-01
RMM: 11 -0.159072206843E+04 0.44848E-03 -0.48379E-04 2431 0.150E-02 0.107E-01
RMM: 12 -0.159072199773E+04 0.70698E-04 -0.19275E-04 2331 0.941E-03 0.716E-02
RMM: 13 -0.159072192895E+04 0.68784E-04 -0.78640E-05 2259 0.569E-03 0.381E-02
RMM: 14 -0.159072191650E+04 0.12455E-04 -0.31499E-05 1658 0.340E-03 0.225E-02
RMM: 15 -0.159072191174E+04 0.47538E-05 -0.12588E-05 1379 0.214E-03
1303 T= 1494. E= -.14732797E+04 F= -.15907219E+04 E0= -.15907554E+04 EK= 0.55430E+02 SP= 0.62E+02 SK= 0.13E-03
Information: wavefunction orthogonal band 1208 0.8936
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159068321718E+04 0.38699E-01 -0.15708E+00 2420 0.887E-01 0.638E-01
RMM: 2 -0.159072696785E+04 -0.43751E-01 -0.41658E-01 2916 0.340E-01 0.421E-01
RMM: 3 -0.159120073378E+04 -0.47377E+00 -0.95600E-02 2645 0.159E-01 0.294E+00
RMM: 4 -0.159086476140E+04 0.33597E+00 -0.38671E-02 2466 0.111E-01 0.275E+00
RMM: 5 -0.159075751501E+04 0.10725E+00 -0.22678E-02 2509 0.879E-02 0.107E+00
RMM: 6 -0.159075118703E+04 0.63280E-02 -0.10148E-02 2647 0.501E-02 0.963E-01
RMM: 7 -0.159072829219E+04 0.22895E-01 -0.48903E-03 2482 0.406E-02 0.352E-01
RMM: 8 -0.159073040634E+04 -0.21142E-02 -0.21775E-03 2477 0.282E-02 0.320E-01
RMM: 9 -0.159073109049E+04 -0.68414E-03 -0.17962E-03 2569 0.217E-02 0.336E-01
RMM: 10 -0.159072725836E+04 0.38321E-02 -0.12768E-03 2539 0.216E-02 0.193E-01
RMM: 11 -0.159072752164E+04 -0.26328E-03 -0.93158E-04 2574 0.182E-02 0.176E-01
RMM: 12 -0.159072698274E+04 0.53890E-03 -0.39360E-04 2456 0.130E-02 0.798E-02
RMM: 13 -0.159072686066E+04 0.12209E-03 -0.12321E-04 2312 0.747E-03 0.423E-02
RMM: 14 -0.159072683838E+04 0.22280E-04 -0.49284E-05 1843 0.392E-03 0.282E-02
RMM: 15 -0.159072683248E+04 0.59017E-05 -0.16379E-05 1407 0.249E-03
1304 T= 1494. E= -.14732755E+04 F= -.15907268E+04 E0= -.15907640E+04 EK= 0.55423E+02 SP= 0.62E+02 SK= 0.65E-04
Information: wavefunction orthogonal band 1207 0.8819
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159000769560E+04 0.71914E+00 -0.15961E+00 2420 0.899E-01 0.645E-01
RMM: 2 -0.159010063606E+04 -0.92940E-01 -0.40456E-01 2893 0.344E-01 0.139E+00
RMM: 3 -0.159021347388E+04 -0.11284E+00 -0.70061E-02 2659 0.145E-01 0.239E+00
RMM: 4 -0.159036404861E+04 -0.15057E+00 -0.36858E-02 2515 0.105E-01 0.334E+00
RMM: 5 -0.159005802220E+04 0.30603E+00 -0.15503E-02 2471 0.761E-02 0.593E-01
RMM: 6 -0.159006742167E+04 -0.93995E-02 -0.10135E-02 2650 0.517E-02 0.577E-01
RMM: 7 -0.159005407254E+04 0.13349E-01 -0.38520E-03 2470 0.350E-02 0.402E-01
RMM: 8 -0.159005542209E+04 -0.13495E-02 -0.31067E-03 2562 0.302E-02 0.361E-01
RMM: 9 -0.159005560733E+04 -0.18525E-03 -0.27063E-03 2639 0.260E-02 0.401E-01
RMM: 10 -0.159005124279E+04 0.43645E-02 -0.17174E-03 2562 0.239E-02 0.193E-01
RMM: 11 -0.159005073574E+04 0.50705E-03 -0.73962E-04 2463 0.180E-02 0.144E-01
RMM: 12 -0.159005051865E+04 0.21709E-03 -0.29835E-04 2419 0.118E-02 0.954E-02
RMM: 13 -0.159005040949E+04 0.10916E-03 -0.10925E-04 2311 0.703E-03 0.396E-02
RMM: 14 -0.159005039380E+04 0.15691E-04 -0.44079E-05 1853 0.400E-03 0.267E-02
RMM: 15 -0.159005038633E+04 0.74706E-05 -0.17396E-05 1429 0.261E-03
1305 T= 1476. E= -.14732478E+04 F= -.15900504E+04 E0= -.15900922E+04 EK= 0.54764E+02 SP= 0.62E+02 SK= 0.26E-07
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158903735473E+04 0.10130E+01 -0.16225E+00 2420 0.902E-01 0.629E-01
RMM: 2 -0.158910026906E+04 -0.62914E-01 -0.42425E-01 2911 0.346E-01 0.102E+00
RMM: 3 -0.158935869015E+04 -0.25842E+00 -0.76655E-02 2633 0.152E-01 0.325E+00
RMM: 4 -0.158913692821E+04 0.22176E+00 -0.30536E-02 2468 0.104E-01 0.164E+00
RMM: 5 -0.158914029420E+04 -0.33660E-02 -0.14340E-02 2600 0.662E-02 0.133E+00
RMM: 6 -0.158910004502E+04 0.40249E-01 -0.84870E-03 2560 0.484E-02 0.569E-01
RMM: 7 -0.158908476360E+04 0.15281E-01 -0.39834E-03 2489 0.361E-02 0.378E-01
RMM: 8 -0.158908827907E+04 -0.35155E-02 -0.27036E-03 2574 0.276E-02 0.349E-01
RMM: 9 -0.158908579995E+04 0.24791E-02 -0.23074E-03 2630 0.236E-02 0.361E-01
RMM: 10 -0.158908282235E+04 0.29776E-02 -0.15590E-03 2570 0.232E-02 0.200E-01
RMM: 11 -0.158908248101E+04 0.34134E-03 -0.90097E-04 2524 0.188E-02 0.131E-01
RMM: 12 -0.158908225960E+04 0.22141E-03 -0.33872E-04 2438 0.120E-02 0.850E-02
RMM: 13 -0.158908204578E+04 0.21383E-03 -0.10739E-04 2312 0.681E-03 0.414E-02
RMM: 14 -0.158908202763E+04 0.18147E-04 -0.36948E-05 1739 0.381E-03 0.288E-02
RMM: 15 -0.158908201829E+04 0.93338E-05 -0.16210E-05 1397 0.254E-03
1306 T= 1451. E= -.14732124E+04 F= -.15890820E+04 E0= -.15891275E+04 EK= 0.53842E+02 SP= 0.62E+02 SK= 0.41E-03
Information: wavefunction orthogonal band 1209 0.8963
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158827378579E+04 0.80824E+00 -0.15455E+00 2420 0.885E-01 0.615E-01
RMM: 2 -0.158833502413E+04 -0.61238E-01 -0.42197E-01 2932 0.336E-01 0.649E-01
RMM: 3 -0.158875005659E+04 -0.41503E+00 -0.76967E-02 2643 0.148E-01 0.362E+00
RMM: 4 -0.158846148610E+04 0.28857E+00 -0.49494E-02 2487 0.123E-01 0.190E+00
RMM: 5 -0.158843314347E+04 0.28343E-01 -0.23131E-02 2496 0.897E-02 0.201E+00
RMM: 6 -0.158832567901E+04 0.10746E+00 -0.86587E-03 2508 0.525E-02 0.642E-01
RMM: 7 -0.158831911263E+04 0.65664E-02 -0.56774E-03 2547 0.422E-02 0.317E-01
RMM: 8 -0.158832811454E+04 -0.90019E-02 -0.39852E-03 2578 0.319E-02 0.544E-01
RMM: 9 -0.158831944795E+04 0.86666E-02 -0.25913E-03 2562 0.275E-02 0.267E-01
RMM: 10 -0.158831822283E+04 0.12251E-02 -0.12055E-03 2481 0.220E-02 0.195E-01
RMM: 11 -0.158831791781E+04 0.30503E-03 -0.76071E-04 2492 0.176E-02 0.134E-01
RMM: 12 -0.158831767462E+04 0.24319E-03 -0.32719E-04 2442 0.121E-02 0.736E-02
RMM: 13 -0.158831759490E+04 0.79717E-04 -0.10945E-04 2319 0.681E-03 0.457E-02
RMM: 14 -0.158831755020E+04 0.44703E-04 -0.40911E-05 1746 0.382E-03 0.287E-02
RMM: 15 -0.158831753930E+04 0.10899E-04 -0.15033E-05 1385 0.248E-03 0.179E-02
RMM: 16 -0.158831753807E+04 0.12234E-05 -0.77246E-06 1372 0.172E-03
1307 T= 1433. E= -.14731871E+04 F= -.15883175E+04 E0= -.15883641E+04 EK= 0.53156E+02 SP= 0.62E+02 SK= 0.27E-02
Information: wavefunction orthogonal band 1201 0.8780
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158803383446E+04 0.28370E+00 -0.14656E+00 2421 0.863E-01 0.636E-01
RMM: 2 -0.158807691603E+04 -0.43082E-01 -0.39853E-01 2935 0.324E-01 0.561E-01
RMM: 3 -0.158882964601E+04 -0.75273E+00 -0.87737E-02 2574 0.161E-01 0.495E+00
RMM: 4 -0.158814492329E+04 0.68472E+00 -0.43305E-02 2452 0.123E-01 0.182E+00
RMM: 5 -0.158812264354E+04 0.22280E-01 -0.17065E-02 2495 0.817E-02 0.138E+00
RMM: 6 -0.158810730812E+04 0.15335E-01 -0.10543E-02 2610 0.499E-02 0.832E-01
RMM: 7 -0.158807846283E+04 0.28845E-01 -0.52978E-03 2501 0.425E-02 0.429E-01
RMM: 8 -0.158807700103E+04 0.14618E-02 -0.23445E-03 2470 0.300E-02 0.272E-01
RMM: 9 -0.158808072748E+04 -0.37264E-02 -0.21010E-03 2559 0.242E-02 0.416E-01
RMM: 10 -0.158807604861E+04 0.46789E-02 -0.15183E-03 2558 0.220E-02 0.202E-01
RMM: 11 -0.158807546817E+04 0.58043E-03 -0.74208E-04 2479 0.176E-02 0.118E-01
RMM: 12 -0.158807536052E+04 0.10765E-03 -0.31983E-04 2430 0.120E-02 0.959E-02
RMM: 13 -0.158807520774E+04 0.15278E-03 -0.10760E-04 2305 0.703E-03 0.385E-02
RMM: 14 -0.158807519254E+04 0.15202E-04 -0.38696E-05 1702 0.369E-03 0.254E-02
RMM: 15 -0.158807518605E+04 0.64899E-05 -0.14244E-05 1391 0.231E-03
1308 T= 1430. E= -.14731748E+04 F= -.15880752E+04 E0= -.15881192E+04 EK= 0.53038E+02 SP= 0.62E+02 SK= 0.81E-02
Information: wavefunction orthogonal band 1207 0.8915
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158841154694E+04 -0.33635E+00 -0.14399E+00 2420 0.851E-01 0.644E-01
RMM: 2 -0.158853904198E+04 -0.12750E+00 -0.39865E-01 2922 0.322E-01 0.186E+00
RMM: 3 -0.158855780726E+04 -0.18765E-01 -0.61745E-02 2594 0.140E-01 0.192E+00
RMM: 4 -0.158870704006E+04 -0.14923E+00 -0.42253E-02 2512 0.112E-01 0.375E+00
RMM: 5 -0.158852959633E+04 0.17744E+00 -0.22427E-02 2510 0.861E-02 0.112E+00
RMM: 6 -0.158846218584E+04 0.67410E-01 -0.85815E-03 2511 0.555E-02 0.528E-01
RMM: 7 -0.158845566135E+04 0.65245E-02 -0.49775E-03 2515 0.404E-02 0.379E-01
RMM: 8 -0.158846306038E+04 -0.73990E-02 -0.39080E-03 2573 0.328E-02 0.534E-01
RMM: 9 -0.158845286666E+04 0.10194E-01 -0.22068E-03 2530 0.260E-02 0.245E-01
RMM: 10 -0.158845235043E+04 0.51623E-03 -0.12369E-03 2489 0.223E-02 0.159E-01
RMM: 11 -0.158845209075E+04 0.25968E-03 -0.55426E-04 2428 0.160E-02 0.109E-01
RMM: 12 -0.158845194753E+04 0.14322E-03 -0.21390E-04 2366 0.983E-03 0.733E-02
RMM: 13 -0.158845190151E+04 0.46020E-04 -0.82110E-05 2264 0.572E-03 0.422E-02
RMM: 14 -0.158845187395E+04 0.27563E-04 -0.35368E-05 1683 0.343E-03 0.272E-02
RMM: 15 -0.158845186702E+04 0.69343E-05 -0.11872E-05 1373 0.215E-03
1309 T= 1444. E= -.14731833E+04 F= -.15884519E+04 E0= -.15884908E+04 EK= 0.53580E+02 SP= 0.62E+02 SK= 0.16E-01
Information: wavefunction orthogonal band 1210 0.8420
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158927340813E+04 -0.82153E+00 -0.13527E+00 2421 0.821E-01 0.606E-01
RMM: 2 -0.158943106976E+04 -0.15766E+00 -0.38299E-01 2915 0.314E-01 0.209E+00
RMM: 3 -0.158937020621E+04 0.60864E-01 -0.58042E-02 2605 0.136E-01 0.148E+00
RMM: 4 -0.158952216715E+04 -0.15196E+00 -0.32187E-02 2521 0.999E-02 0.331E+00
RMM: 5 -0.158934179522E+04 0.18037E+00 -0.15098E-02 2486 0.725E-02 0.732E-01
RMM: 6 -0.158932118793E+04 0.20607E-01 -0.68147E-03 2553 0.477E-02 0.432E-01
RMM: 7 -0.158931775454E+04 0.34334E-02 -0.46502E-03 2605 0.344E-02 0.381E-01
RMM: 8 -0.158932233975E+04 -0.45852E-02 -0.39260E-03 2641 0.303E-02 0.517E-01
RMM: 9 -0.158931306433E+04 0.92754E-02 -0.22488E-03 2540 0.269E-02 0.252E-01
RMM: 10 -0.158931277606E+04 0.28827E-03 -0.11985E-03 2491 0.218E-02 0.175E-01
RMM: 11 -0.158931225126E+04 0.52480E-03 -0.54688E-04 2440 0.156E-02 0.119E-01
RMM: 12 -0.158931211595E+04 0.13531E-03 -0.20105E-04 2342 0.974E-03 0.757E-02
RMM: 13 -0.158931203124E+04 0.84708E-04 -0.67481E-05 2138 0.535E-03 0.393E-02
RMM: 14 -0.158931202297E+04 0.82752E-05 -0.28530E-05 1630 0.313E-03
1310 T= 1473. E= -.14732144E+04 F= -.15893120E+04 E0= -.15893453E+04 EK= 0.54635E+02 SP= 0.61E+02 SK= 0.22E-01
Information: wavefunction orthogonal band 1201 0.8857
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159024782418E+04 -0.93579E+00 -0.12813E+00 2420 0.797E-01 0.575E-01
RMM: 2 -0.159030431680E+04 -0.56493E-01 -0.36384E-01 2927 0.306E-01 0.106E+00
RMM: 3 -0.159051439101E+04 -0.21007E+00 -0.59315E-02 2580 0.137E-01 0.287E+00
RMM: 4 -0.159038291296E+04 0.13148E+00 -0.33447E-02 2536 0.100E-01 0.203E+00
RMM: 5 -0.159037092092E+04 0.11992E-01 -0.15563E-02 2488 0.735E-02 0.160E+00
RMM: 6 -0.159029615786E+04 0.74763E-01 -0.71592E-03 2514 0.474E-02 0.531E-01
RMM: 7 -0.159028731618E+04 0.88417E-02 -0.33982E-03 2484 0.363E-02 0.334E-01
RMM: 8 -0.159029008019E+04 -0.27640E-02 -0.22842E-03 2575 0.254E-02 0.349E-01
RMM: 9 -0.159028753651E+04 0.25437E-02 -0.17021E-03 2567 0.214E-02 0.297E-01
RMM: 10 -0.159028573365E+04 0.18029E-02 -0.10256E-03 2525 0.197E-02 0.165E-01
RMM: 11 -0.159028565104E+04 0.82604E-04 -0.60861E-04 2491 0.158E-02 0.139E-01
RMM: 12 -0.159028542206E+04 0.22899E-03 -0.24420E-04 2408 0.110E-02 0.631E-02
RMM: 13 -0.159028538767E+04 0.34382E-04 -0.80505E-05 2261 0.575E-03 0.413E-02
RMM: 14 -0.159028536961E+04 0.18067E-04 -0.29941E-05 1661 0.334E-03 0.245E-02
RMM: 15 -0.159028535805E+04 0.11556E-04 -0.11978E-05 1375 0.211E-03 0.162E-02
RMM: 16 -0.159028535505E+04 0.30065E-05 -0.59425E-06 1366 0.152E-03
1311 T= 1505. E= -.14732546E+04 F= -.15902854E+04 E0= -.15903138E+04 EK= 0.55824E+02 SP= 0.61E+02 SK= 0.24E-01
Information: wavefunction orthogonal band 1201 0.8900
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159087177539E+04 -0.58642E+00 -0.13531E+00 2420 0.817E-01 0.589E-01
RMM: 2 -0.159091069289E+04 -0.38917E-01 -0.38121E-01 2924 0.315E-01 0.508E-01
RMM: 3 -0.159119474595E+04 -0.28405E+00 -0.73675E-02 2543 0.155E-01 0.394E+00
RMM: 4 -0.159110916334E+04 0.85583E-01 -0.40499E-02 2485 0.112E-01 0.196E+00
RMM: 5 -0.159091649861E+04 0.19266E+00 -0.14200E-02 2470 0.743E-02 0.460E-01
RMM: 6 -0.159096943119E+04 -0.52933E-01 -0.89271E-03 2648 0.461E-02 0.130E+00
RMM: 7 -0.159091824804E+04 0.51183E-01 -0.38410E-03 2473 0.335E-02 0.552E-01
RMM: 8 -0.159091835100E+04 -0.10296E-03 -0.41220E-03 2638 0.327E-02 0.471E-01
RMM: 9 -0.159091224231E+04 0.61087E-02 -0.16520E-03 2494 0.247E-02 0.211E-01
RMM: 10 -0.159091208975E+04 0.15257E-03 -0.98591E-04 2492 0.197E-02 0.158E-01
RMM: 11 -0.159091207202E+04 0.17728E-04 -0.65025E-04 2490 0.164E-02 0.122E-01
RMM: 12 -0.159091172378E+04 0.34823E-03 -0.27951E-04 2444 0.111E-02 0.706E-02
RMM: 13 -0.159091162153E+04 0.10225E-03 -0.82858E-05 2283 0.611E-03 0.379E-02
RMM: 14 -0.159091160862E+04 0.12908E-04 -0.32455E-05 1675 0.344E-03 0.303E-02
RMM: 15 -0.159091159948E+04 0.91465E-05 -0.12670E-05 1375 0.228E-03
1312 T= 1528. E= -.14732738E+04 F= -.15909116E+04 E0= -.15909361E+04 EK= 0.56687E+02 SP= 0.61E+02 SK= 0.21E-01
Information: wavefunction orthogonal band 1210 0.8820
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159093229703E+04 -0.20688E-01 -0.14079E+00 2420 0.841E-01 0.628E-01
RMM: 2 -0.159100957809E+04 -0.77281E-01 -0.37810E-01 2913 0.322E-01 0.124E+00
RMM: 3 -0.159117642775E+04 -0.16685E+00 -0.65064E-02 2603 0.141E-01 0.286E+00
RMM: 4 -0.159101350015E+04 0.16293E+00 -0.27052E-02 2469 0.101E-01 0.119E+00
RMM: 5 -0.159102290358E+04 -0.94034E-02 -0.12662E-02 2568 0.637E-02 0.131E+00
RMM: 6 -0.159098296302E+04 0.39941E-01 -0.55638E-03 2546 0.393E-02 0.736E-01
RMM: 7 -0.159097621109E+04 0.67519E-02 -0.36172E-03 2528 0.347E-02 0.366E-01
RMM: 8 -0.159098313844E+04 -0.69274E-02 -0.37012E-03 2654 0.294E-02 0.501E-01
RMM: 9 -0.159097286659E+04 0.10272E-01 -0.23122E-03 2599 0.256E-02 0.244E-01
RMM: 10 -0.159097188544E+04 0.98115E-03 -0.10887E-03 2489 0.211E-02 0.154E-01
RMM: 11 -0.159097195802E+04 -0.72581E-04 -0.63287E-04 2467 0.166E-02 0.148E-01
RMM: 12 -0.159097170485E+04 0.25317E-03 -0.25913E-04 2395 0.110E-02 0.858E-02
RMM: 13 -0.159097160508E+04 0.99764E-04 -0.81000E-05 2283 0.629E-03 0.331E-02
RMM: 14 -0.159097159653E+04 0.85557E-05 -0.25461E-05 1575 0.313E-03
1313 T= 1536. E= -.14732661E+04 F= -.15909716E+04 E0= -.15909918E+04 EK= 0.56987E+02 SP= 0.61E+02 SK= 0.16E-01
Information: wavefunction orthogonal band 1204 0.8994
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159061549105E+04 0.35611E+00 -0.14085E+00 2420 0.844E-01 0.615E-01
RMM: 2 -0.159071024018E+04 -0.94749E-01 -0.38410E-01 2909 0.322E-01 0.128E+00
RMM: 3 -0.159080321484E+04 -0.92975E-01 -0.60428E-02 2635 0.136E-01 0.240E+00
RMM: 4 -0.159080406375E+04 -0.84892E-03 -0.42394E-02 2505 0.112E-01 0.191E+00
RMM: 5 -0.159086404058E+04 -0.59977E-01 -0.23693E-02 2516 0.837E-02 0.272E+00
RMM: 6 -0.159065754600E+04 0.20649E+00 -0.99983E-03 2477 0.606E-02 0.461E-01
RMM: 7 -0.159066231378E+04 -0.47678E-02 -0.60033E-03 2546 0.433E-02 0.459E-01
RMM: 8 -0.159066263570E+04 -0.32191E-03 -0.39597E-03 2558 0.316E-02 0.453E-01
RMM: 9 -0.159065600901E+04 0.66267E-02 -0.20976E-03 2521 0.262E-02 0.230E-01
RMM: 10 -0.159065526733E+04 0.74168E-03 -0.11411E-03 2483 0.207E-02 0.171E-01
RMM: 11 -0.159065519029E+04 0.77043E-04 -0.65540E-04 2464 0.168E-02 0.177E-01
RMM: 12 -0.159065481990E+04 0.37038E-03 -0.28569E-04 2425 0.116E-02 0.740E-02
RMM: 13 -0.159065473505E+04 0.84856E-04 -0.10912E-04 2324 0.668E-03 0.429E-02
RMM: 14 -0.159065472361E+04 0.11436E-04 -0.44117E-05 1779 0.398E-03 0.291E-02
RMM: 15 -0.159065471290E+04 0.10715E-04 -0.17753E-05 1450 0.261E-03 0.172E-02
RMM: 16 -0.159065471154E+04 0.13557E-05 -0.80565E-06 1370 0.174E-03
1314 T= 1534. E= -.14732349E+04 F= -.15906547E+04 E0= -.15906694E+04 EK= 0.56900E+02 SP= 0.61E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 1207 0.8953
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159034964674E+04 0.30507E+00 -0.13568E+00 2420 0.822E-01 0.587E-01
RMM: 2 -0.159044693548E+04 -0.97289E-01 -0.39060E-01 2927 0.316E-01 0.152E+00
RMM: 3 -0.159051144237E+04 -0.64507E-01 -0.56880E-02 2596 0.134E-01 0.212E+00
RMM: 4 -0.159046542155E+04 0.46021E-01 -0.36928E-02 2656 0.949E-02 0.159E+00
RMM: 5 -0.159042858446E+04 0.36837E-01 -0.15625E-02 2483 0.722E-02 0.137E+00
RMM: 6 -0.159043321935E+04 -0.46349E-02 -0.91691E-03 2567 0.471E-02 0.103E+00
RMM: 7 -0.159039213019E+04 0.41089E-01 -0.51996E-03 2529 0.396E-02 0.302E-01
RMM: 8 -0.159040040732E+04 -0.82771E-02 -0.37792E-03 2584 0.314E-02 0.546E-01
RMM: 9 -0.159039046215E+04 0.99452E-02 -0.25007E-03 2560 0.275E-02 0.270E-01
RMM: 10 -0.159038937426E+04 0.10879E-02 -0.10702E-03 2472 0.214E-02 0.147E-01
RMM: 11 -0.159038936191E+04 0.12351E-04 -0.55604E-04 2441 0.157E-02 0.129E-01
RMM: 12 -0.159038917764E+04 0.18427E-03 -0.23848E-04 2392 0.107E-02 0.696E-02
RMM: 13 -0.159038912698E+04 0.50662E-04 -0.80967E-05 2284 0.613E-03 0.470E-02
RMM: 14 -0.159038910667E+04 0.20311E-04 -0.30634E-05 1661 0.353E-03 0.249E-02
RMM: 15 -0.159038910011E+04 0.65522E-05 -0.12933E-05 1372 0.227E-03
1315 T= 1532. E= -.14732199E+04 F= -.15903891E+04 E0= -.15903954E+04 EK= 0.56817E+02 SP= 0.60E+02 SK= 0.81E-02
Information: wavefunction orthogonal band 1209 0.8745
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159034745389E+04 0.41653E-01 -0.12430E+00 2420 0.789E-01 0.579E-01
RMM: 2 -0.159058698676E+04 -0.23953E+00 -0.36630E-01 2915 0.302E-01 0.256E+00
RMM: 3 -0.159041537921E+04 0.17161E+00 -0.54904E-02 2577 0.133E-01 0.127E+00
RMM: 4 -0.159050123724E+04 -0.85858E-01 -0.38884E-02 2572 0.105E-01 0.226E+00
RMM: 5 -0.159055066167E+04 -0.49424E-01 -0.22714E-02 2522 0.821E-02 0.234E+00
RMM: 6 -0.159038922516E+04 0.16144E+00 -0.91348E-03 2472 0.565E-02 0.420E-01
RMM: 7 -0.159039059741E+04 -0.13723E-02 -0.48181E-03 2573 0.387E-02 0.399E-01
RMM: 8 -0.159039200631E+04 -0.14089E-02 -0.36510E-03 2565 0.300E-02 0.526E-01
RMM: 9 -0.159038403449E+04 0.79718E-02 -0.20334E-03 2511 0.272E-02 0.208E-01
RMM: 10 -0.159038388293E+04 0.15156E-03 -0.10227E-03 2484 0.204E-02 0.160E-01
RMM: 11 -0.159038370562E+04 0.17731E-03 -0.52876E-04 2453 0.149E-02 0.117E-01
RMM: 12 -0.159038341636E+04 0.28926E-03 -0.20954E-04 2355 0.959E-03 0.575E-02
RMM: 13 -0.159038336545E+04 0.50916E-04 -0.80113E-05 2219 0.560E-03 0.418E-02
RMM: 14 -0.159038334524E+04 0.20210E-04 -0.34100E-05 1662 0.340E-03 0.271E-02
RMM: 15 -0.159038333566E+04 0.95800E-05 -0.13011E-05 1376 0.226E-03
1316 T= 1535. E= -.14732196E+04 F= -.15903833E+04 E0= -.15903786E+04 EK= 0.56949E+02 SP= 0.60E+02 SK= 0.51E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159052052276E+04 -0.13718E+00 -0.12735E+00 2420 0.790E-01 0.569E-01
RMM: 2 -0.159056132392E+04 -0.40801E-01 -0.36853E-01 2935 0.302E-01 0.535E-01
RMM: 3 -0.159114122393E+04 -0.57990E+00 -0.75703E-02 2571 0.148E-01 0.459E+00
RMM: 4 -0.159062476886E+04 0.51646E+00 -0.36880E-02 2453 0.113E-01 0.183E+00
RMM: 5 -0.159072913182E+04 -0.10436E+00 -0.22139E-02 2530 0.848E-02 0.245E+00
RMM: 6 -0.159057387143E+04 0.15526E+00 -0.10525E-02 2572 0.553E-02 0.701E-01
RMM: 7 -0.159056277123E+04 0.11100E-01 -0.45930E-03 2487 0.412E-02 0.377E-01
RMM: 8 -0.159057334539E+04 -0.10574E-01 -0.43484E-03 2602 0.320E-02 0.605E-01
RMM: 9 -0.159055885366E+04 0.14492E-01 -0.21635E-03 2510 0.271E-02 0.208E-01
RMM: 10 -0.159055888053E+04 -0.26871E-04 -0.98954E-04 2472 0.199E-02 0.185E-01
RMM: 11 -0.159055879827E+04 0.82255E-04 -0.76025E-04 2525 0.171E-02 0.152E-01
RMM: 12 -0.159055851766E+04 0.28061E-03 -0.37750E-04 2451 0.129E-02 0.100E-01
RMM: 13 -0.159055837268E+04 0.14498E-03 -0.13433E-04 2315 0.785E-03 0.424E-02
RMM: 14 -0.159055835500E+04 0.17680E-04 -0.42459E-05 1763 0.409E-03 0.253E-02
RMM: 15 -0.159055834779E+04 0.72026E-05 -0.19327E-05 1455 0.253E-03
1317 T= 1542. E= -.14732357E+04 F= -.15905583E+04 E0= -.15905434E+04 EK= 0.57213E+02 SP= 0.60E+02 SK= 0.25E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159065954353E+04 -0.10119E+00 -0.13565E+00 2421 0.800E-01 0.598E-01
RMM: 2 -0.159092033596E+04 -0.26079E+00 -0.41003E-01 2923 0.315E-01 0.276E+00
RMM: 3 -0.159074751963E+04 0.17282E+00 -0.60658E-02 2615 0.137E-01 0.149E+00
RMM: 4 -0.159088284658E+04 -0.13533E+00 -0.51728E-02 2561 0.117E-01 0.311E+00
RMM: 5 -0.159099171923E+04 -0.10887E+00 -0.37075E-02 2577 0.988E-02 0.273E+00
RMM: 6 -0.159072292244E+04 0.26880E+00 -0.18148E-02 2523 0.749E-02 0.837E-01
RMM: 7 -0.159070547690E+04 0.17446E-01 -0.73722E-03 2522 0.506E-02 0.383E-01
RMM: 8 -0.159071163981E+04 -0.61629E-02 -0.52946E-03 2625 0.337E-02 0.526E-01
RMM: 9 -0.159070196336E+04 0.96764E-02 -0.25497E-03 2499 0.291E-02 0.249E-01
RMM: 10 -0.159070166048E+04 0.30288E-03 -0.11233E-03 2454 0.217E-02 0.196E-01
RMM: 11 -0.159070135162E+04 0.30886E-03 -0.59730E-04 2458 0.160E-02 0.139E-01
RMM: 12 -0.159070111537E+04 0.23626E-03 -0.29184E-04 2439 0.112E-02 0.691E-02
RMM: 13 -0.159070102674E+04 0.88631E-04 -0.10491E-04 2307 0.688E-03 0.438E-02
RMM: 14 -0.159070101799E+04 0.87411E-05 -0.52889E-05 1849 0.404E-03
1318 T= 1548. E= -.14732376E+04 F= -.15907010E+04 E0= -.15906795E+04 EK= 0.57419E+02 SP= 0.60E+02 SK= 0.64E-03
Information: wavefunction orthogonal band 1206 0.8771
Information: wavefunction orthogonal band 1207 0.8840
Information: wavefunction orthogonal band 1209 0.8592
Information: wavefunction orthogonal band 1210 0.8416
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159074738730E+04 -0.46361E-01 -0.12502E+00 2420 0.789E-01 0.567E-01
RMM: 2 -0.159087393483E+04 -0.12655E+00 -0.33538E-01 2912 0.299E-01 0.172E+00
RMM: 3 -0.159087145616E+04 0.24787E-02 -0.52226E-02 2651 0.126E-01 0.198E+00
RMM: 4 -0.159096999002E+04 -0.98534E-01 -0.41783E-02 2555 0.103E-01 0.187E+00
RMM: 5 -0.159103301319E+04 -0.63023E-01 -0.28262E-02 2547 0.853E-02 0.371E+00
RMM: 6 -0.159078942957E+04 0.24358E+00 -0.16901E-02 2522 0.765E-02 0.546E-01
RMM: 7 -0.159079453030E+04 -0.51007E-02 -0.81324E-03 2555 0.491E-02 0.517E-01
RMM: 8 -0.159078725486E+04 0.72754E-02 -0.50702E-03 2568 0.352E-02 0.468E-01
RMM: 9 -0.159078283449E+04 0.44204E-02 -0.19688E-03 2461 0.273E-02 0.251E-01
RMM: 10 -0.159078165794E+04 0.11766E-02 -0.11053E-03 2451 0.220E-02 0.155E-01
RMM: 11 -0.159078181234E+04 -0.15440E-03 -0.60148E-04 2470 0.154E-02 0.130E-01
RMM: 12 -0.159078146979E+04 0.34255E-03 -0.31165E-04 2465 0.108E-02 0.794E-02
RMM: 13 -0.159078126711E+04 0.20267E-03 -0.10655E-04 2304 0.678E-03 0.451E-02
RMM: 14 -0.159078124880E+04 0.18313E-04 -0.42400E-05 1735 0.408E-03 0.265E-02
RMM: 15 -0.159078124133E+04 0.74689E-05 -0.15856E-05 1410 0.253E-03
1319 T= 1551. E= -.14732316E+04 F= -.15907812E+04 E0= -.15907570E+04 EK= 0.57526E+02 SP= 0.60E+02 SK= 0.34E-05
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159091536434E+04 -0.13412E+00 -0.12442E+00 2420 0.786E-01 0.559E-01
RMM: 2 -0.159095440383E+04 -0.39039E-01 -0.34285E-01 2930 0.297E-01 0.617E-01
RMM: 3 -0.159142750272E+04 -0.47310E+00 -0.59363E-02 2587 0.134E-01 0.431E+00
RMM: 4 -0.159100148031E+04 0.42602E+00 -0.27158E-02 2457 0.992E-02 0.103E+00
RMM: 5 -0.159103139477E+04 -0.29914E-01 -0.13849E-02 2580 0.651E-02 0.200E+00
RMM: 6 -0.159096238069E+04 0.69014E-01 -0.82688E-03 2510 0.516E-02 0.660E-01
RMM: 7 -0.159095347533E+04 0.89054E-02 -0.40553E-03 2498 0.386E-02 0.428E-01
RMM: 8 -0.159095945740E+04 -0.59821E-02 -0.33022E-03 2563 0.301E-02 0.520E-01
RMM: 9 -0.159095189598E+04 0.75614E-02 -0.21065E-03 2561 0.248E-02 0.267E-01
RMM: 10 -0.159095062554E+04 0.12704E-02 -0.11650E-03 2516 0.211E-02 0.171E-01
RMM: 11 -0.159095060634E+04 0.19196E-04 -0.69289E-04 2481 0.170E-02 0.151E-01
RMM: 12 -0.159095031523E+04 0.29111E-03 -0.31750E-04 2440 0.119E-02 0.816E-02
RMM: 13 -0.159095018924E+04 0.12599E-03 -0.10281E-04 2299 0.676E-03 0.391E-02
RMM: 14 -0.159095015945E+04 0.29785E-04 -0.41788E-05 1751 0.363E-03 0.282E-02
RMM: 15 -0.159095014692E+04 0.12536E-04 -0.13688E-05 1382 0.235E-03 0.148E-02
RMM: 16 -0.159095014544E+04 0.14790E-05 -0.60310E-06 1363 0.155E-03
1320 T= 1555. E= -.14732170E+04 F= -.15909501E+04 E0= -.15909255E+04 EK= 0.57683E+02 SP= 0.60E+02 SK= 0.96E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159133958621E+04 -0.38944E+00 -0.11565E+00 2420 0.754E-01 0.558E-01
RMM: 2 -0.159154322978E+04 -0.20364E+00 -0.35155E-01 2927 0.292E-01 0.258E+00
RMM: 3 -0.159141300259E+04 0.13023E+00 -0.50450E-02 2563 0.128E-01 0.132E+00
RMM: 4 -0.159174869812E+04 -0.33570E+00 -0.38324E-02 2561 0.101E-01 0.345E+00
RMM: 5 -0.159139109983E+04 0.35760E+00 -0.17514E-02 2494 0.757E-02 0.112E+00
RMM: 6 -0.159139157078E+04 -0.47094E-03 -0.10989E-02 2557 0.584E-02 0.582E-01
RMM: 7 -0.159138000368E+04 0.11567E-01 -0.49495E-03 2558 0.358E-02 0.470E-01
RMM: 8 -0.159137765580E+04 0.23479E-02 -0.26506E-03 2490 0.306E-02 0.346E-01
RMM: 9 -0.159138052285E+04 -0.28670E-02 -0.23156E-03 2586 0.246E-02 0.398E-01
RMM: 10 -0.159137414037E+04 0.63825E-02 -0.13031E-03 2532 0.210E-02 0.138E-01
RMM: 11 -0.159137413337E+04 0.69989E-05 -0.52745E-04 2440 0.151E-02 0.114E-01
RMM: 12 -0.159137397232E+04 0.16105E-03 -0.19651E-04 2326 0.952E-03 0.659E-02
RMM: 13 -0.159137389830E+04 0.74019E-04 -0.85618E-05 2267 0.558E-03 0.400E-02
RMM: 14 -0.159137385516E+04 0.43141E-04 -0.25546E-05 1594 0.320E-03 0.224E-02
RMM: 15 -0.159137385002E+04 0.51465E-05 -0.97542E-06 1372 0.197E-03
1321 T= 1564. E= -.14732265E+04 F= -.15913739E+04 E0= -.15913497E+04 EK= 0.58017E+02 SP= 0.60E+02 SK= 0.41E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159189726444E+04 -0.52341E+00 -0.11390E+00 2420 0.738E-01 0.553E-01
RMM: 2 -0.159213843833E+04 -0.24117E+00 -0.36096E-01 2928 0.293E-01 0.287E+00
RMM: 3 -0.159195571825E+04 0.18272E+00 -0.51456E-02 2560 0.130E-01 0.102E+00
RMM: 4 -0.159224400551E+04 -0.28829E+00 -0.37886E-02 2535 0.103E-01 0.379E+00
RMM: 5 -0.159194936231E+04 0.29464E+00 -0.16697E-02 2493 0.750E-02 0.668E-01
RMM: 6 -0.159195119715E+04 -0.18348E-02 -0.84108E-03 2578 0.510E-02 0.552E-01
RMM: 7 -0.159193491803E+04 0.16279E-01 -0.36937E-03 2529 0.318E-02 0.304E-01
RMM: 8 -0.159193486763E+04 0.50405E-04 -0.21336E-03 2501 0.281E-02 0.325E-01
RMM: 9 -0.159193697962E+04 -0.21120E-02 -0.19275E-03 2594 0.239E-02 0.383E-01
RMM: 10 -0.159193373534E+04 0.32443E-02 -0.11194E-03 2533 0.186E-02 0.204E-01
RMM: 11 -0.159193305129E+04 0.68404E-03 -0.55430E-04 2467 0.150E-02 0.131E-01
RMM: 12 -0.159193272610E+04 0.32519E-03 -0.23191E-04 2356 0.998E-03 0.742E-02
RMM: 13 -0.159193264587E+04 0.80236E-04 -0.80489E-05 2266 0.608E-03 0.312E-02
RMM: 14 -0.159193263453E+04 0.11343E-04 -0.28149E-05 1627 0.318E-03 0.227E-02
RMM: 15 -0.159193262706E+04 0.74695E-05 -0.10841E-05 1372 0.204E-03
1322 T= 1575. E= -.14732503E+04 F= -.15919326E+04 E0= -.15919109E+04 EK= 0.58411E+02 SP= 0.60E+02 SK= 0.10E-01
Information: wavefunction orthogonal band 1208 0.8881
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159228921658E+04 -0.35658E+00 -0.12000E+00 2421 0.765E-01 0.583E-01
RMM: 2 -0.159237240971E+04 -0.83193E-01 -0.34591E-01 2920 0.296E-01 0.115E+00
RMM: 3 -0.159247630263E+04 -0.10389E+00 -0.51980E-02 2647 0.126E-01 0.259E+00
RMM: 4 -0.159246043869E+04 0.15864E-01 -0.40202E-02 2508 0.108E-01 0.179E+00
RMM: 5 -0.159260508617E+04 -0.14465E+00 -0.27016E-02 2539 0.861E-02 0.307E+00
RMM: 6 -0.159233493386E+04 0.27015E+00 -0.12289E-02 2496 0.644E-02 0.759E-01
RMM: 7 -0.159233380156E+04 0.11323E-02 -0.66330E-03 2546 0.459E-02 0.506E-01
RMM: 8 -0.159232715869E+04 0.66429E-02 -0.31402E-03 2505 0.321E-02 0.406E-01
RMM: 9 -0.159232482420E+04 0.23345E-02 -0.15303E-03 2441 0.251E-02 0.180E-01
RMM: 10 -0.159232502130E+04 -0.19710E-03 -0.97253E-04 2476 0.200E-02 0.173E-01
RMM: 11 -0.159232472884E+04 0.29246E-03 -0.63886E-04 2496 0.162E-02 0.150E-01
RMM: 12 -0.159232436854E+04 0.36030E-03 -0.27813E-04 2418 0.114E-02 0.675E-02
RMM: 13 -0.159232433346E+04 0.35079E-04 -0.99849E-05 2312 0.658E-03 0.424E-02
RMM: 14 -0.159232431348E+04 0.19983E-04 -0.42015E-05 1737 0.383E-03 0.257E-02
RMM: 15 -0.159232430737E+04 0.61080E-05 -0.14825E-05 1397 0.242E-03
1323 T= 1579. E= -.14732550E+04 F= -.15923243E+04 E0= -.15923063E+04 EK= 0.58584E+02 SP= 0.60E+02 SK= 0.21E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159240676894E+04 -0.82455E-01 -0.13490E+00 2420 0.811E-01 0.622E-01
RMM: 2 -0.159255227597E+04 -0.14551E+00 -0.37895E-01 2903 0.313E-01 0.207E+00
RMM: 3 -0.159251082818E+04 0.41448E-01 -0.58389E-02 2615 0.136E-01 0.166E+00
RMM: 4 -0.159299171732E+04 -0.48089E+00 -0.48662E-02 2579 0.110E-01 0.414E+00
RMM: 5 -0.159247353384E+04 0.51818E+00 -0.23442E-02 2504 0.865E-02 0.128E+00
RMM: 6 -0.159246339937E+04 0.10134E-01 -0.14744E-02 2549 0.680E-02 0.641E-01
RMM: 7 -0.159245207727E+04 0.11322E-01 -0.60518E-03 2580 0.400E-02 0.447E-01
RMM: 8 -0.159246179304E+04 -0.97158E-02 -0.48268E-03 2587 0.350E-02 0.639E-01
RMM: 9 -0.159244707297E+04 0.14720E-01 -0.27853E-03 2534 0.299E-02 0.298E-01
RMM: 10 -0.159244589563E+04 0.11773E-02 -0.13044E-03 2477 0.234E-02 0.167E-01
RMM: 11 -0.159244581728E+04 0.78345E-04 -0.73627E-04 2474 0.175E-02 0.124E-01
RMM: 12 -0.159244569697E+04 0.12031E-03 -0.28090E-04 2413 0.114E-02 0.899E-02
RMM: 13 -0.159244557514E+04 0.12183E-03 -0.10145E-04 2302 0.664E-03 0.386E-02
RMM: 14 -0.159244554390E+04 0.31245E-04 -0.40360E-05 1732 0.379E-03 0.267E-02
RMM: 15 -0.159244553573E+04 0.81703E-05 -0.13989E-05 1386 0.234E-03
1324 T= 1575. E= -.14732403E+04 F= -.15924455E+04 E0= -.15924304E+04 EK= 0.58430E+02 SP= 0.61E+02 SK= 0.35E-01
Information: wavefunction orthogonal band 1209 0.8928
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159237856183E+04 0.66982E-01 -0.13827E+00 2420 0.816E-01 0.609E-01
RMM: 2 -0.159247467488E+04 -0.96113E-01 -0.40492E-01 2930 0.316E-01 0.149E+00
RMM: 3 -0.159256326599E+04 -0.88591E-01 -0.58720E-02 2610 0.136E-01 0.240E+00
RMM: 4 -0.159273301086E+04 -0.16974E+00 -0.39321E-02 2511 0.108E-01 0.366E+00
RMM: 5 -0.159244166458E+04 0.29135E+00 -0.16879E-02 2487 0.774E-02 0.889E-01
RMM: 6 -0.159242893334E+04 0.12731E-01 -0.90179E-03 2526 0.562E-02 0.482E-01
RMM: 7 -0.159242991523E+04 -0.98190E-03 -0.46068E-03 2574 0.345E-02 0.472E-01
RMM: 8 -0.159242717401E+04 0.27412E-02 -0.30098E-03 2561 0.289E-02 0.417E-01
RMM: 9 -0.159242501998E+04 0.21540E-02 -0.23020E-03 2606 0.243E-02 0.358E-01
RMM: 10 -0.159242154408E+04 0.34759E-02 -0.13895E-03 2546 0.220E-02 0.193E-01
RMM: 11 -0.159242092079E+04 0.62330E-03 -0.70475E-04 2476 0.174E-02 0.138E-01
RMM: 12 -0.159242072960E+04 0.19119E-03 -0.26520E-04 2413 0.113E-02 0.795E-02
RMM: 13 -0.159242063354E+04 0.96058E-04 -0.90577E-05 2296 0.620E-03 0.400E-02
RMM: 14 -0.159242059764E+04 0.35901E-04 -0.34395E-05 1685 0.369E-03 0.219E-02
RMM: 15 -0.159242059171E+04 0.59308E-05 -0.12849E-05 1374 0.228E-03
1325 T= 1565. E= -.14732382E+04 F= -.15924206E+04 E0= -.15924072E+04 EK= 0.58047E+02 SP= 0.61E+02 SK= 0.51E-01
Information: wavefunction orthogonal band 1208 0.8900
Information: wavefunction orthogonal band 1210 0.8945
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159225119392E+04 0.16940E+00 -0.12932E+00 2420 0.789E-01 0.594E-01
RMM: 2 -0.159231797903E+04 -0.66785E-01 -0.38000E-01 2946 0.306E-01 0.106E+00
RMM: 3 -0.159253308384E+04 -0.21510E+00 -0.58007E-02 2620 0.133E-01 0.310E+00
RMM: 4 -0.159237616294E+04 0.15692E+00 -0.33341E-02 2506 0.101E-01 0.131E+00
RMM: 5 -0.159234892663E+04 0.27236E-01 -0.13553E-02 2543 0.656E-02 0.145E+00
RMM: 6 -0.159230581702E+04 0.43110E-01 -0.62248E-03 2496 0.438E-02 0.921E-01
RMM: 7 -0.159229373671E+04 0.12080E-01 -0.46915E-03 2550 0.396E-02 0.346E-01
RMM: 8 -0.159229625758E+04 -0.25209E-02 -0.26825E-03 2543 0.283E-02 0.437E-01
RMM: 9 -0.159229347916E+04 0.27784E-02 -0.17472E-03 2541 0.228E-02 0.280E-01
RMM: 10 -0.159229165935E+04 0.18198E-02 -0.10062E-03 2499 0.197E-02 0.181E-01
RMM: 11 -0.159229131121E+04 0.34814E-03 -0.62909E-04 2488 0.164E-02 0.126E-01
RMM: 12 -0.159229114778E+04 0.16343E-03 -0.27274E-04 2427 0.111E-02 0.897E-02
RMM: 13 -0.159229100857E+04 0.13921E-03 -0.95417E-05 2296 0.659E-03 0.354E-02
RMM: 14 -0.159229099295E+04 0.15619E-04 -0.35325E-05 1675 0.357E-03 0.245E-02
RMM: 15 -0.159229098949E+04 0.34604E-05 -0.12832E-05 1381 0.223E-03
1326 T= 1550. E= -.14732415E+04 F= -.15922910E+04 E0= -.15922800E+04 EK= 0.57496E+02 SP= 0.61E+02 SK= 0.66E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159195302692E+04 0.33797E+00 -0.13544E+00 2421 0.804E-01 0.572E-01
RMM: 2 -0.159200257287E+04 -0.49546E-01 -0.40099E-01 2942 0.314E-01 0.738E-01
RMM: 3 -0.159238802172E+04 -0.38545E+00 -0.66930E-02 2580 0.145E-01 0.378E+00
RMM: 4 -0.159214868043E+04 0.23934E+00 -0.40459E-02 2573 0.106E-01 0.158E+00
RMM: 5 -0.159213107429E+04 0.17606E-01 -0.18067E-02 2505 0.750E-02 0.269E+00
RMM: 6 -0.159199851800E+04 0.13256E+00 -0.10458E-02 2520 0.592E-02 0.557E-01
RMM: 7 -0.159200363836E+04 -0.51204E-02 -0.59500E-03 2568 0.436E-02 0.480E-01
RMM: 8 -0.159200112678E+04 0.25116E-02 -0.33078E-03 2530 0.304E-02 0.501E-01
RMM: 9 -0.159199561547E+04 0.55113E-02 -0.14301E-03 2465 0.236E-02 0.210E-01
RMM: 10 -0.159199546323E+04 0.15224E-03 -0.93334E-04 2488 0.192E-02 0.197E-01
RMM: 11 -0.159199532199E+04 0.14123E-03 -0.62290E-04 2492 0.163E-02 0.122E-01
RMM: 12 -0.159199506672E+04 0.25528E-03 -0.27029E-04 2431 0.112E-02 0.684E-02
RMM: 13 -0.159199501089E+04 0.55827E-04 -0.99402E-05 2303 0.650E-03 0.472E-02
RMM: 14 -0.159199497936E+04 0.31531E-04 -0.42104E-05 1741 0.381E-03 0.261E-02
RMM: 15 -0.159199497312E+04 0.62416E-05 -0.15298E-05 1402 0.242E-03
1327 T= 1529. E= -.14732501E+04 F= -.15919950E+04 E0= -.15919874E+04 EK= 0.56730E+02 SP= 0.62E+02 SK= 0.78E-01
Information: wavefunction orthogonal band 1205 0.8977
Information: wavefunction orthogonal band 1207 0.8616
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159143521178E+04 0.55977E+00 -0.14051E+00 2420 0.833E-01 0.597E-01
RMM: 2 -0.159149243689E+04 -0.57225E-01 -0.38773E-01 2926 0.319E-01 0.101E+00
RMM: 3 -0.159173370215E+04 -0.24127E+00 -0.64441E-02 2581 0.143E-01 0.338E+00
RMM: 4 -0.159156193334E+04 0.17177E+00 -0.25402E-02 2462 0.976E-02 0.196E+00
RMM: 5 -0.159150380202E+04 0.58131E-01 -0.11360E-02 2592 0.605E-02 0.953E-01
RMM: 6 -0.159148728782E+04 0.16514E-01 -0.63017E-03 2597 0.433E-02 0.504E-01
RMM: 7 -0.159147907880E+04 0.82090E-02 -0.33881E-03 2494 0.329E-02 0.422E-01
RMM: 8 -0.159148419886E+04 -0.51201E-02 -0.25723E-03 2564 0.278E-02 0.407E-01
RMM: 9 -0.159147860285E+04 0.55960E-02 -0.17886E-03 2576 0.216E-02 0.289E-01
RMM: 10 -0.159147664843E+04 0.19544E-02 -0.12749E-03 2571 0.209E-02 0.179E-01
RMM: 11 -0.159147668415E+04 -0.35717E-04 -0.76673E-04 2519 0.170E-02 0.159E-01
RMM: 12 -0.159147598494E+04 0.69921E-03 -0.29232E-04 2439 0.116E-02 0.729E-02
RMM: 13 -0.159147591126E+04 0.73682E-04 -0.85362E-05 2269 0.627E-03 0.324E-02
RMM: 14 -0.159147590180E+04 0.94523E-05 -0.31310E-05 1661 0.323E-03
1328 T= 1503. E= -.14732384E+04 F= -.15914759E+04 E0= -.15914716E+04 EK= 0.55742E+02 SP= 0.62E+02 SK= 0.83E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159085129112E+04 0.62462E+00 -0.15099E+00 2420 0.872E-01 0.617E-01
RMM: 2 -0.159118005110E+04 -0.32876E+00 -0.41179E-01 2892 0.336E-01 0.331E+00
RMM: 3 -0.159091701985E+04 0.26303E+00 -0.67605E-02 2577 0.148E-01 0.109E+00
RMM: 4 -0.159163380454E+04 -0.71678E+00 -0.65464E-02 2532 0.131E-01 0.574E+00
RMM: 5 -0.159091877419E+04 0.71503E+00 -0.34881E-02 2506 0.107E-01 0.961E-01
RMM: 6 -0.159089872703E+04 0.20047E-01 -0.10683E-02 2487 0.674E-02 0.513E-01
RMM: 7 -0.159089967245E+04 -0.94542E-03 -0.58606E-03 2533 0.422E-02 0.489E-01
RMM: 8 -0.159090556579E+04 -0.58933E-02 -0.41571E-03 2550 0.340E-02 0.530E-01
RMM: 9 -0.159089543615E+04 0.10130E-01 -0.24720E-03 2541 0.266E-02 0.285E-01
RMM: 10 -0.159089316199E+04 0.22742E-02 -0.11438E-03 2460 0.217E-02 0.193E-01
RMM: 11 -0.159089275094E+04 0.41105E-03 -0.56185E-04 2420 0.159E-02 0.974E-02
RMM: 12 -0.159089263950E+04 0.11144E-03 -0.21683E-04 2365 0.102E-02 0.504E-02
RMM: 13 -0.159089265610E+04 -0.16602E-04 -0.98095E-05 2302 0.528E-03 0.429E-02
RMM: 14 -0.159089259241E+04 0.63688E-04 -0.34438E-05 1708 0.330E-03 0.208E-02
RMM: 15 -0.159089258648E+04 0.59296E-05 -0.12068E-05 1373 0.218E-03
1329 T= 1475. E= -.14732182E+04 F= -.15908926E+04 E0= -.15908894E+04 EK= 0.54704E+02 SP= 0.63E+02 SK= 0.79E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159052259098E+04 0.37000E+00 -0.15944E+00 2420 0.890E-01 0.590E-01
RMM: 2 -0.159082347293E+04 -0.30088E+00 -0.43445E-01 2913 0.341E-01 0.302E+00
RMM: 3 -0.159060015161E+04 0.22332E+00 -0.66907E-02 2597 0.147E-01 0.128E+00
RMM: 4 -0.159077152444E+04 -0.17137E+00 -0.50754E-02 2586 0.115E-01 0.323E+00
RMM: 5 -0.159071585584E+04 0.55669E-01 -0.27972E-02 2534 0.904E-02 0.191E+00
RMM: 6 -0.159058067026E+04 0.13519E+00 -0.11430E-02 2467 0.634E-02 0.659E-01
RMM: 7 -0.159057068692E+04 0.99833E-02 -0.63903E-03 2547 0.441E-02 0.390E-01
RMM: 8 -0.159057730051E+04 -0.66136E-02 -0.47672E-03 2579 0.339E-02 0.579E-01
RMM: 9 -0.159056719662E+04 0.10104E-01 -0.26723E-03 2521 0.305E-02 0.236E-01
RMM: 10 -0.159056689502E+04 0.30161E-03 -0.14787E-03 2488 0.241E-02 0.186E-01
RMM: 11 -0.159056643403E+04 0.46098E-03 -0.68758E-04 2435 0.174E-02 0.125E-01
RMM: 12 -0.159056620207E+04 0.23196E-03 -0.26133E-04 2405 0.110E-02 0.837E-02
RMM: 13 -0.159056611756E+04 0.84517E-04 -0.99953E-05 2306 0.659E-03 0.406E-02
RMM: 14 -0.159056610095E+04 0.16609E-04 -0.42704E-05 1745 0.388E-03 0.254E-02
RMM: 15 -0.159056609456E+04 0.63878E-05 -0.18749E-05 1455 0.263E-03
1330 T= 1454. E= -.14731943E+04 F= -.15905661E+04 E0= -.15905613E+04 EK= 0.53957E+02 SP= 0.63E+02 SK= 0.69E-01
Information: wavefunction orthogonal band 1206 0.8915
Information: wavefunction orthogonal band 1209 0.8669
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159070911262E+04 -0.14301E+00 -0.14602E+00 2420 0.850E-01 0.591E-01
RMM: 2 -0.159081927383E+04 -0.11016E+00 -0.40371E-01 2921 0.323E-01 0.148E+00
RMM: 3 -0.159087101426E+04 -0.51740E-01 -0.60787E-02 2668 0.136E-01 0.222E+00
RMM: 4 -0.159090282225E+04 -0.31808E-01 -0.48643E-02 2598 0.109E-01 0.174E+00
RMM: 5 -0.159083168707E+04 0.71135E-01 -0.19644E-02 2478 0.791E-02 0.166E+00
RMM: 6 -0.159076548148E+04 0.66206E-01 -0.77847E-03 2500 0.497E-02 0.951E-01
RMM: 7 -0.159075476404E+04 0.10717E-01 -0.60615E-03 2578 0.424E-02 0.390E-01
RMM: 8 -0.159075801079E+04 -0.32467E-02 -0.38965E-03 2591 0.312E-02 0.502E-01
RMM: 9 -0.159075218184E+04 0.58289E-02 -0.21726E-03 2523 0.265E-02 0.266E-01
RMM: 10 -0.159075141603E+04 0.76582E-03 -0.11929E-03 2489 0.220E-02 0.187E-01
RMM: 11 -0.159075118613E+04 0.22990E-03 -0.75803E-04 2505 0.171E-02 0.124E-01
RMM: 12 -0.159075087952E+04 0.30661E-03 -0.30729E-04 2437 0.116E-02 0.881E-02
RMM: 13 -0.159075076186E+04 0.11766E-03 -0.10711E-04 2314 0.712E-03 0.423E-02
RMM: 14 -0.159075074908E+04 0.12777E-04 -0.39569E-05 1735 0.394E-03 0.297E-02
RMM: 15 -0.159075073873E+04 0.10348E-04 -0.17371E-05 1410 0.262E-03 0.198E-02
RMM: 16 -0.159075073524E+04 0.34898E-05 -0.82390E-06 1369 0.181E-03
1331 T= 1448. E= -.14732063E+04 F= -.15907507E+04 E0= -.15907439E+04 EK= 0.53730E+02 SP= 0.64E+02 SK= 0.55E-01
Information: wavefunction orthogonal band 1210 0.8978
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159123673765E+04 -0.48600E+00 -0.13688E+00 2420 0.824E-01 0.594E-01
RMM: 2 -0.159131912145E+04 -0.82384E-01 -0.37678E-01 2916 0.313E-01 0.138E+00
RMM: 3 -0.159143478625E+04 -0.11566E+00 -0.59265E-02 2623 0.136E-01 0.248E+00
RMM: 4 -0.159148969068E+04 -0.54904E-01 -0.42217E-02 2656 0.958E-02 0.172E+00
RMM: 5 -0.159137005336E+04 0.11964E+00 -0.17514E-02 2497 0.718E-02 0.227E+00
RMM: 6 -0.159128187116E+04 0.88182E-01 -0.12421E-02 2554 0.609E-02 0.557E-01
RMM: 7 -0.159128063541E+04 0.12358E-02 -0.63501E-03 2593 0.421E-02 0.376E-01
RMM: 8 -0.159128477320E+04 -0.41378E-02 -0.40815E-03 2567 0.324E-02 0.562E-01
RMM: 9 -0.159127726161E+04 0.75116E-02 -0.19583E-03 2503 0.256E-02 0.258E-01
RMM: 10 -0.159127648963E+04 0.77198E-03 -0.10830E-03 2485 0.207E-02 0.167E-01
RMM: 11 -0.159127648139E+04 0.82412E-05 -0.71868E-04 2508 0.168E-02 0.138E-01
RMM: 12 -0.159127615364E+04 0.32774E-03 -0.30142E-04 2438 0.116E-02 0.817E-02
RMM: 13 -0.159127602724E+04 0.12640E-03 -0.99521E-05 2299 0.667E-03 0.376E-02
RMM: 14 -0.159127600773E+04 0.19518E-04 -0.39351E-05 1733 0.379E-03 0.249E-02
RMM: 15 -0.159127599671E+04 0.11016E-04 -0.16940E-05 1426 0.248E-03 0.177E-02
RMM: 16 -0.159127599243E+04 0.42755E-05 -0.81176E-06 1372 0.177E-03
1332 T= 1452. E= -.14732353E+04 F= -.15912760E+04 E0= -.15912699E+04 EK= 0.53873E+02 SP= 0.64E+02 SK= 0.43E-01
Information: wavefunction orthogonal band 1206 0.8872
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159171791308E+04 -0.44192E+00 -0.14352E+00 2420 0.851E-01 0.640E-01
RMM: 2 -0.159175484498E+04 -0.36932E-01 -0.37538E-01 2908 0.319E-01 0.447E-01
RMM: 3 -0.159270987343E+04 -0.95503E+00 -0.98278E-02 2541 0.169E-01 0.636E+00
RMM: 4 -0.159176440783E+04 0.94547E+00 -0.43189E-02 2444 0.129E-01 0.637E-01
RMM: 5 -0.159178593597E+04 -0.21528E-01 -0.19101E-02 2631 0.770E-02 0.840E-01
RMM: 6 -0.159183765177E+04 -0.51716E-01 -0.84027E-03 2498 0.471E-02 0.166E+00
RMM: 7 -0.159176195419E+04 0.75698E-01 -0.44361E-03 2494 0.380E-02 0.466E-01
RMM: 8 -0.159176583492E+04 -0.38807E-02 -0.42041E-03 2603 0.338E-02 0.520E-01
RMM: 9 -0.159175752773E+04 0.83072E-02 -0.18565E-03 2505 0.244E-02 0.250E-01
RMM: 10 -0.159175756026E+04 -0.32523E-04 -0.11941E-03 2531 0.206E-02 0.232E-01
RMM: 11 -0.159175685163E+04 0.70863E-03 -0.65237E-04 2471 0.168E-02 0.114E-01
RMM: 12 -0.159175680921E+04 0.42420E-04 -0.29336E-04 2422 0.118E-02 0.106E-01
RMM: 13 -0.159175666092E+04 0.14829E-03 -0.10748E-04 2302 0.709E-03 0.505E-02
RMM: 14 -0.159175663645E+04 0.24471E-04 -0.44020E-05 1773 0.397E-03 0.256E-02
RMM: 15 -0.159175663238E+04 0.40627E-05 -0.14259E-05 1389 0.233E-03
1333 T= 1456. E= -.14732507E+04 F= -.15917566E+04 E0= -.15917541E+04 EK= 0.54026E+02 SP= 0.64E+02 SK= 0.33E-01
Information: wavefunction orthogonal band 1199 0.8977
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159193349301E+04 -0.17686E+00 -0.14240E+00 2420 0.847E-01 0.638E-01
RMM: 2 -0.159199705280E+04 -0.63560E-01 -0.36801E-01 2897 0.321E-01 0.104E+00
RMM: 3 -0.159232554847E+04 -0.32850E+00 -0.70088E-02 2576 0.148E-01 0.363E+00
RMM: 4 -0.159216601081E+04 0.15954E+00 -0.55031E-02 2599 0.117E-01 0.220E+00
RMM: 5 -0.159208215751E+04 0.83853E-01 -0.22958E-02 2484 0.861E-02 0.204E+00
RMM: 6 -0.159198175201E+04 0.10041E+00 -0.87220E-03 2493 0.529E-02 0.822E-01
RMM: 7 -0.159197694475E+04 0.48073E-02 -0.68992E-03 2588 0.449E-02 0.457E-01
RMM: 8 -0.159197676789E+04 0.17685E-03 -0.39035E-03 2542 0.329E-02 0.518E-01
RMM: 9 -0.159197195477E+04 0.48131E-02 -0.19886E-03 2494 0.270E-02 0.233E-01
RMM: 10 -0.159197148364E+04 0.47113E-03 -0.10672E-03 2482 0.205E-02 0.173E-01
RMM: 11 -0.159197179750E+04 -0.31386E-03 -0.83017E-04 2522 0.177E-02 0.142E-01
RMM: 12 -0.159197125085E+04 0.54665E-03 -0.44299E-04 2481 0.126E-02 0.985E-02
RMM: 13 -0.159197097982E+04 0.27103E-03 -0.14179E-04 2328 0.788E-03 0.501E-02
RMM: 14 -0.159197094665E+04 0.33176E-04 -0.50736E-05 1901 0.450E-03 0.337E-02
RMM: 15 -0.159197093567E+04 0.10977E-04 -0.23421E-05 1540 0.296E-03 0.197E-02
RMM: 16 -0.159197093225E+04 0.34228E-05 -0.10453E-05 1372 0.199E-03
1334 T= 1455. E= -.14732472E+04 F= -.15919709E+04 E0= -.15919733E+04 EK= 0.53969E+02 SP= 0.65E+02 SK= 0.25E-01
Information: wavefunction orthogonal band 1210 0.8894
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159193568888E+04 0.35247E-01 -0.13950E+00 2421 0.834E-01 0.594E-01
RMM: 2 -0.159202328301E+04 -0.87594E-01 -0.36117E-01 2887 0.320E-01 0.105E+00
RMM: 3 -0.159217908141E+04 -0.15580E+00 -0.64532E-02 2650 0.138E-01 0.299E+00
RMM: 4 -0.159217312747E+04 0.59539E-02 -0.48207E-02 2510 0.116E-01 0.230E+00
RMM: 5 -0.159230106679E+04 -0.12794E+00 -0.33572E-02 2548 0.956E-02 0.351E+00
RMM: 6 -0.159198690406E+04 0.31416E+00 -0.16583E-02 2496 0.745E-02 0.735E-01
RMM: 7 -0.159197559038E+04 0.11314E-01 -0.76060E-03 2518 0.513E-02 0.363E-01
RMM: 8 -0.159197958110E+04 -0.39907E-02 -0.41838E-03 2523 0.338E-02 0.543E-01
RMM: 9 -0.159197350261E+04 0.60785E-02 -0.22766E-03 2518 0.272E-02 0.246E-01
RMM: 10 -0.159197262102E+04 0.88159E-03 -0.99762E-04 2453 0.206E-02 0.151E-01
RMM: 11 -0.159197278370E+04 -0.16268E-03 -0.78255E-04 2515 0.175E-02 0.171E-01
RMM: 12 -0.159197250479E+04 0.27891E-03 -0.36115E-04 2441 0.128E-02 0.100E-01
RMM: 13 -0.159197230895E+04 0.19584E-03 -0.13527E-04 2327 0.765E-03 0.469E-02
RMM: 14 -0.159197228294E+04 0.26010E-04 -0.53295E-05 1908 0.432E-03 0.303E-02
RMM: 15 -0.159197227164E+04 0.11294E-04 -0.19938E-05 1492 0.276E-03 0.179E-02
RMM: 16 -0.159197227360E+04 -0.19556E-05 -0.99568E-06 1373 0.194E-03
1335 T= 1449. E= -.14732273E+04 F= -.15919723E+04 E0= -.15919784E+04 EK= 0.53758E+02 SP= 0.65E+02 SK= 0.17E-01
Information: wavefunction orthogonal band 1206 0.8828
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159198853518E+04 -0.16264E-01 -0.13701E+00 2420 0.835E-01 0.589E-01
RMM: 2 -0.159223132118E+04 -0.24279E+00 -0.35227E-01 2875 0.320E-01 0.261E+00
RMM: 3 -0.159205901979E+04 0.17230E+00 -0.61253E-02 2582 0.141E-01 0.127E+00
RMM: 4 -0.159270077837E+04 -0.64176E+00 -0.60973E-02 2595 0.116E-01 0.454E+00
RMM: 5 -0.159209991718E+04 0.60086E+00 -0.34049E-02 2516 0.102E-01 0.172E+00
RMM: 6 -0.159202893627E+04 0.70981E-01 -0.14107E-02 2495 0.711E-02 0.464E-01
RMM: 7 -0.159203039982E+04 -0.14635E-02 -0.61408E-03 2535 0.435E-02 0.505E-01
RMM: 8 -0.159203079008E+04 -0.39027E-03 -0.47744E-03 2577 0.348E-02 0.547E-01
RMM: 9 -0.159202378521E+04 0.70049E-02 -0.20572E-03 2468 0.279E-02 0.205E-01
RMM: 10 -0.159202359602E+04 0.18919E-03 -0.12260E-03 2497 0.218E-02 0.183E-01
RMM: 11 -0.159202342646E+04 0.16956E-03 -0.60921E-04 2438 0.166E-02 0.984E-02
RMM: 12 -0.159202326953E+04 0.15693E-03 -0.24457E-04 2406 0.101E-02 0.704E-02
RMM: 13 -0.159202318856E+04 0.80963E-04 -0.87834E-05 2253 0.589E-03 0.406E-02
RMM: 14 -0.159202313429E+04 0.54269E-04 -0.39912E-05 1702 0.358E-03 0.255E-02
RMM: 15 -0.159202312817E+04 0.61221E-05 -0.15343E-05 1386 0.244E-03
1336 T= 1446. E= -.14732068E+04 F= -.15920231E+04 E0= -.15920304E+04 EK= 0.53642E+02 SP= 0.65E+02 SK= 0.10E-01
Information: wavefunction orthogonal band 1208 0.8961
Information: wavefunction orthogonal band 1210 0.8958
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159236970525E+04 -0.34657E+00 -0.12452E+00 2420 0.805E-01 0.553E-01
RMM: 2 -0.159257606880E+04 -0.20636E+00 -0.31159E-01 2875 0.302E-01 0.237E+00
RMM: 3 -0.159243111381E+04 0.14495E+00 -0.53204E-02 2638 0.130E-01 0.121E+00
RMM: 4 -0.159274996881E+04 -0.31885E+00 -0.45846E-02 2564 0.106E-01 0.327E+00
RMM: 5 -0.159249670069E+04 0.25327E+00 -0.26734E-02 2525 0.875E-02 0.199E+00
RMM: 6 -0.159240576734E+04 0.90933E-01 -0.11657E-02 2479 0.669E-02 0.453E-01
RMM: 7 -0.159240945292E+04 -0.36856E-02 -0.61960E-03 2577 0.407E-02 0.431E-01
RMM: 8 -0.159240675074E+04 0.27022E-02 -0.42512E-03 2578 0.316E-02 0.440E-01
RMM: 9 -0.159240068128E+04 0.60695E-02 -0.16218E-03 2450 0.253E-02 0.171E-01
RMM: 10 -0.159240074719E+04 -0.65911E-04 -0.99310E-04 2458 0.208E-02 0.167E-01
RMM: 11 -0.159240045737E+04 0.28982E-03 -0.47915E-04 2430 0.150E-02 0.977E-02
RMM: 12 -0.159240035938E+04 0.97990E-04 -0.17902E-04 2345 0.897E-03 0.709E-02
RMM: 13 -0.159240031146E+04 0.47922E-04 -0.74954E-05 2197 0.536E-03 0.343E-02
RMM: 14 -0.159240029169E+04 0.19762E-04 -0.31280E-05 1642 0.337E-03 0.219E-02
RMM: 15 -0.159240028396E+04 0.77380E-05 -0.13678E-05 1375 0.233E-03
1337 T= 1452. E= -.14732085E+04 F= -.15924003E+04 E0= -.15924058E+04 EK= 0.53877E+02 SP= 0.65E+02 SK= 0.55E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159308680860E+04 -0.68652E+00 -0.11880E+00 2420 0.775E-01 0.535E-01
RMM: 2 -0.159313326157E+04 -0.46453E-01 -0.31045E-01 2912 0.293E-01 0.807E-01
RMM: 3 -0.159336411833E+04 -0.23086E+00 -0.53506E-02 2621 0.128E-01 0.299E+00
RMM: 4 -0.159321711008E+04 0.14701E+00 -0.34142E-02 2501 0.102E-01 0.210E+00
RMM: 5 -0.159315980575E+04 0.57304E-01 -0.14592E-02 2467 0.755E-02 0.121E+00
RMM: 6 -0.159313680282E+04 0.23003E-01 -0.69115E-03 2597 0.429E-02 0.756E-01
RMM: 7 -0.159312032270E+04 0.16480E-01 -0.38389E-03 2493 0.359E-02 0.297E-01
RMM: 8 -0.159312297958E+04 -0.26569E-02 -0.20909E-03 2508 0.263E-02 0.382E-01
RMM: 9 -0.159312026400E+04 0.27156E-02 -0.12221E-03 2504 0.197E-02 0.267E-01
RMM: 10 -0.159311911626E+04 0.11477E-02 -0.91053E-04 2515 0.184E-02 0.172E-01
RMM: 11 -0.159311887338E+04 0.24289E-03 -0.52890E-04 2477 0.152E-02 0.107E-01
RMM: 12 -0.159311875363E+04 0.11975E-03 -0.21784E-04 2383 0.101E-02 0.620E-02
RMM: 13 -0.159311870928E+04 0.44342E-04 -0.72752E-05 2204 0.569E-03 0.373E-02
RMM: 14 -0.159311871172E+04 -0.24342E-05 -0.30453E-05 1642 0.321E-03
1338 T= 1468. E= -.14732363E+04 F= -.15931187E+04 E0= -.15931200E+04 EK= 0.54470E+02 SP= 0.65E+02 SK= 0.27E-02
Information: wavefunction orthogonal band 1202 0.8758
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159381802394E+04 -0.69931E+00 -0.11774E+00 2420 0.771E-01 0.555E-01
RMM: 2 -0.159385673193E+04 -0.38708E-01 -0.30828E-01 2913 0.290E-01 0.690E-01
RMM: 3 -0.159422910329E+04 -0.37237E+00 -0.58827E-02 2584 0.133E-01 0.369E+00
RMM: 4 -0.159391958370E+04 0.30952E+00 -0.29338E-02 2460 0.101E-01 0.214E+00
RMM: 5 -0.159390657877E+04 0.13005E-01 -0.13608E-02 2515 0.693E-02 0.130E+00
RMM: 6 -0.159386756206E+04 0.39017E-01 -0.79327E-03 2564 0.465E-02 0.564E-01
RMM: 7 -0.159385134533E+04 0.16217E-01 -0.35533E-03 2472 0.356E-02 0.328E-01
RMM: 8 -0.159385133361E+04 0.11713E-04 -0.16718E-03 2454 0.254E-02 0.282E-01
RMM: 9 -0.159385359322E+04 -0.22596E-02 -0.15304E-03 2570 0.206E-02 0.362E-01
RMM: 10 -0.159384999395E+04 0.35993E-02 -0.10065E-03 2537 0.181E-02 0.175E-01
RMM: 11 -0.159384992840E+04 0.65557E-04 -0.58877E-04 2488 0.156E-02 0.145E-01
RMM: 12 -0.159384968895E+04 0.23945E-03 -0.24636E-04 2408 0.109E-02 0.690E-02
RMM: 13 -0.159384962634E+04 0.62608E-04 -0.85216E-05 2264 0.605E-03 0.371E-02
RMM: 14 -0.159384961623E+04 0.10109E-04 -0.29620E-05 1636 0.338E-03 0.238E-02
RMM: 15 -0.159384961054E+04 0.56943E-05 -0.11909E-05 1373 0.214E-03
1339 T= 1485. E= -.14732580E+04 F= -.15938496E+04 E0= -.15938465E+04 EK= 0.55108E+02 SP= 0.65E+02 SK= 0.16E-02
Information: wavefunction orthogonal band 1210 0.8905
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159427006713E+04 -0.42045E+00 -0.12523E+00 2420 0.792E-01 0.584E-01
RMM: 2 -0.159430895157E+04 -0.38884E-01 -0.32992E-01 2911 0.299E-01 0.462E-01
RMM: 3 -0.159484387787E+04 -0.53493E+00 -0.80900E-02 2657 0.144E-01 0.374E+00
RMM: 4 -0.159443276674E+04 0.41111E+00 -0.38832E-02 2470 0.111E-01 0.197E+00
RMM: 5 -0.159449577072E+04 -0.63004E-01 -0.25510E-02 2530 0.860E-02 0.280E+00
RMM: 6 -0.159431019107E+04 0.18558E+00 -0.10038E-02 2478 0.586E-02 0.639E-01
RMM: 7 -0.159430963880E+04 0.55227E-03 -0.76517E-03 2578 0.467E-02 0.400E-01
RMM: 8 -0.159431049920E+04 -0.86040E-03 -0.38223E-03 2544 0.314E-02 0.479E-01
RMM: 9 -0.159430416222E+04 0.63370E-02 -0.15573E-03 2452 0.242E-02 0.207E-01
RMM: 10 -0.159430413895E+04 0.23264E-04 -0.98375E-04 2482 0.202E-02 0.208E-01
RMM: 11 -0.159430394675E+04 0.19220E-03 -0.72030E-04 2496 0.174E-02 0.153E-01
RMM: 12 -0.159430373454E+04 0.21221E-03 -0.36003E-04 2457 0.127E-02 0.872E-02
RMM: 13 -0.159430362838E+04 0.10615E-03 -0.12509E-04 2315 0.749E-03 0.468E-02
RMM: 14 -0.159430360736E+04 0.21022E-04 -0.49533E-05 1883 0.424E-03 0.294E-02
RMM: 15 -0.159430359881E+04 0.85503E-05 -0.23738E-05 1535 0.286E-03
1340 T= 1496. E= -.14732713E+04 F= -.15943036E+04 E0= -.15942980E+04 EK= 0.55490E+02 SP= 0.66E+02 SK= 0.12E-02
Information: wavefunction orthogonal band 1204 0.8806
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159435745683E+04 -0.53849E-01 -0.12380E+00 2420 0.791E-01 0.592E-01
RMM: 2 -0.159439656863E+04 -0.39112E-01 -0.32624E-01 2912 0.298E-01 0.597E-01
RMM: 3 -0.159495984435E+04 -0.56328E+00 -0.71038E-02 2568 0.144E-01 0.467E+00
RMM: 4 -0.159449001303E+04 0.46983E+00 -0.36699E-02 2463 0.115E-01 0.152E+00
RMM: 5 -0.159450804326E+04 -0.18030E-01 -0.19786E-02 2561 0.778E-02 0.221E+00
RMM: 6 -0.159440377800E+04 0.10427E+00 -0.10964E-02 2495 0.575E-02 0.668E-01
RMM: 7 -0.159439250777E+04 0.11270E-01 -0.43111E-03 2468 0.415E-02 0.350E-01
RMM: 8 -0.159439460074E+04 -0.20930E-02 -0.29086E-03 2583 0.290E-02 0.421E-01
RMM: 9 -0.159439360640E+04 0.99434E-03 -0.18916E-03 2550 0.231E-02 0.303E-01
RMM: 10 -0.159439171790E+04 0.18885E-02 -0.13523E-03 2555 0.211E-02 0.225E-01
RMM: 11 -0.159439095174E+04 0.76615E-03 -0.84529E-04 2530 0.181E-02 0.161E-01
RMM: 12 -0.159439070291E+04 0.24883E-03 -0.39291E-04 2455 0.133E-02 0.961E-02
RMM: 13 -0.159439057905E+04 0.12386E-03 -0.13265E-04 2321 0.781E-03 0.506E-02
RMM: 14 -0.159439055201E+04 0.27046E-04 -0.43318E-05 1803 0.422E-03 0.257E-02
RMM: 15 -0.159439054902E+04 0.29821E-05 -0.18339E-05 1443 0.264E-03
1341 T= 1497. E= -.14732514E+04 F= -.15943905E+04 E0= -.15943847E+04 EK= 0.55543E+02 SP= 0.66E+02 SK= 0.10E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159426757564E+04 0.12298E+00 -0.11951E+00 2420 0.778E-01 0.585E-01
RMM: 2 -0.159440461906E+04 -0.13704E+00 -0.32467E-01 2896 0.293E-01 0.192E+00
RMM: 3 -0.159438703353E+04 0.17586E-01 -0.52940E-02 2624 0.129E-01 0.189E+00
RMM: 4 -0.159448845379E+04 -0.10142E+00 -0.44915E-02 2597 0.105E-01 0.169E+00
RMM: 5 -0.159454056066E+04 -0.52107E-01 -0.28575E-02 2538 0.861E-02 0.369E+00
RMM: 6 -0.159430658779E+04 0.23397E+00 -0.16475E-02 2521 0.747E-02 0.544E-01
RMM: 7 -0.159430493846E+04 0.16493E-02 -0.67304E-03 2537 0.481E-02 0.365E-01
RMM: 8 -0.159431129138E+04 -0.63529E-02 -0.49970E-03 2626 0.331E-02 0.556E-01
RMM: 9 -0.159430095769E+04 0.10334E-01 -0.20722E-03 2469 0.268E-02 0.185E-01
RMM: 10 -0.159430109874E+04 -0.14105E-03 -0.11569E-03 2498 0.210E-02 0.194E-01
RMM: 11 -0.159430089416E+04 0.20458E-03 -0.57615E-04 2457 0.159E-02 0.143E-01
RMM: 12 -0.159430054397E+04 0.35019E-03 -0.25630E-04 2400 0.107E-02 0.749E-02
RMM: 13 -0.159430049142E+04 0.52555E-04 -0.92328E-05 2296 0.640E-03 0.395E-02
RMM: 14 -0.159430048011E+04 0.11306E-04 -0.45375E-05 1765 0.385E-03 0.298E-02
RMM: 15 -0.159430046869E+04 0.11417E-04 -0.17874E-05 1436 0.257E-03 0.207E-02
RMM: 16 -0.159430046144E+04 0.72503E-05 -0.78712E-06 1373 0.175E-03
1342 T= 1494. E= -.14732383E+04 F= -.15943005E+04 E0= -.15942959E+04 EK= 0.55413E+02 SP= 0.66E+02 SK= 0.89E-03
Information: wavefunction orthogonal band 1210 0.8768
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159421785221E+04 0.82616E-01 -0.11750E+00 2420 0.774E-01 0.573E-01
RMM: 2 -0.159427756647E+04 -0.59714E-01 -0.31796E-01 2908 0.289E-01 0.979E-01
RMM: 3 -0.159448773422E+04 -0.21017E+00 -0.53724E-02 2615 0.128E-01 0.311E+00
RMM: 4 -0.159434192895E+04 0.14581E+00 -0.35168E-02 2486 0.105E-01 0.148E+00
RMM: 5 -0.159434078037E+04 0.11486E-02 -0.14996E-02 2480 0.733E-02 0.190E+00
RMM: 6 -0.159425543522E+04 0.85345E-01 -0.60476E-03 2498 0.449E-02 0.550E-01
RMM: 7 -0.159425200723E+04 0.34280E-02 -0.40654E-03 2560 0.361E-02 0.282E-01
RMM: 8 -0.159425637277E+04 -0.43655E-02 -0.23682E-03 2524 0.266E-02 0.353E-01
RMM: 9 -0.159425543896E+04 0.93381E-03 -0.16559E-03 2555 0.208E-02 0.315E-01
RMM: 10 -0.159425103052E+04 0.44084E-02 -0.12748E-03 2563 0.208E-02 0.194E-01
RMM: 11 -0.159425088917E+04 0.14135E-03 -0.70827E-04 2486 0.173E-02 0.159E-01
RMM: 12 -0.159425058945E+04 0.29972E-03 -0.29883E-04 2439 0.117E-02 0.854E-02
RMM: 13 -0.159425050329E+04 0.86162E-04 -0.98535E-05 2299 0.679E-03 0.441E-02
RMM: 14 -0.159425048082E+04 0.22471E-04 -0.33786E-05 1679 0.375E-03 0.255E-02
RMM: 15 -0.159425047657E+04 0.42505E-05 -0.14666E-05 1381 0.240E-03
1343 T= 1491. E= -.14732297E+04 F= -.15942505E+04 E0= -.15942478E+04 EK= 0.55326E+02 SP= 0.66E+02 SK= 0.66E-03
Information: wavefunction orthogonal band 1209 0.8933
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159427919782E+04 -0.28717E-01 -0.11632E+00 2421 0.778E-01 0.578E-01
RMM: 2 -0.159431592057E+04 -0.36723E-01 -0.31052E-01 2902 0.286E-01 0.702E-01
RMM: 3 -0.159474225523E+04 -0.42633E+00 -0.63366E-02 2534 0.141E-01 0.456E+00
RMM: 4 -0.159441850994E+04 0.32375E+00 -0.34125E-02 2466 0.106E-01 0.178E+00
RMM: 5 -0.159438785696E+04 0.30653E-01 -0.15374E-02 2546 0.727E-02 0.149E+00
RMM: 6 -0.159433022146E+04 0.57636E-01 -0.89328E-03 2565 0.491E-02 0.634E-01
RMM: 7 -0.159431511655E+04 0.15105E-01 -0.49265E-03 2511 0.391E-02 0.381E-01
RMM: 8 -0.159431586319E+04 -0.74664E-03 -0.26248E-03 2529 0.285E-02 0.387E-01
RMM: 9 -0.159431329132E+04 0.25719E-02 -0.15292E-03 2516 0.209E-02 0.299E-01
RMM: 10 -0.159431133282E+04 0.19585E-02 -0.94564E-04 2501 0.190E-02 0.179E-01
RMM: 11 -0.159431157655E+04 -0.24373E-03 -0.83011E-04 2557 0.175E-02 0.182E-01
RMM: 12 -0.159431115035E+04 0.42620E-03 -0.43786E-04 2489 0.134E-02 0.106E-01
RMM: 13 -0.159431094993E+04 0.20042E-03 -0.14437E-04 2324 0.830E-03 0.386E-02
RMM: 14 -0.159431094325E+04 0.66797E-05 -0.41649E-05 1766 0.416E-03
1344 T= 1492. E= -.14732397E+04 F= -.15943109E+04 E0= -.15943094E+04 EK= 0.55338E+02 SP= 0.66E+02 SK= 0.44E-03
Information: wavefunction orthogonal band 1207 0.8964
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159430430406E+04 0.66459E-02 -0.11527E+00 2420 0.783E-01 0.614E-01
RMM: 2 -0.159435108154E+04 -0.46777E-01 -0.30147E-01 2895 0.285E-01 0.816E-01
RMM: 3 -0.159477634517E+04 -0.42526E+00 -0.61295E-02 2574 0.136E-01 0.406E+00
RMM: 4 -0.159440116733E+04 0.37518E+00 -0.36835E-02 2454 0.113E-01 0.144E+00
RMM: 5 -0.159440807598E+04 -0.69087E-02 -0.17797E-02 2491 0.796E-02 0.194E+00
RMM: 6 -0.159437143623E+04 0.36640E-01 -0.96698E-03 2519 0.528E-02 0.106E+00
RMM: 7 -0.159434000174E+04 0.31434E-01 -0.49707E-03 2485 0.428E-02 0.406E-01
RMM: 8 -0.159434452557E+04 -0.45238E-02 -0.34404E-03 2563 0.303E-02 0.509E-01
RMM: 9 -0.159433636445E+04 0.81611E-02 -0.22940E-03 2551 0.257E-02 0.257E-01
RMM: 10 -0.159433490649E+04 0.14580E-02 -0.10414E-03 2468 0.209E-02 0.153E-01
RMM: 11 -0.159433513885E+04 -0.23236E-03 -0.71964E-04 2496 0.170E-02 0.179E-01
RMM: 12 -0.159433475636E+04 0.38249E-03 -0.36874E-04 2463 0.127E-02 0.892E-02
RMM: 13 -0.159433468397E+04 0.72381E-04 -0.14489E-04 2327 0.791E-03 0.545E-02
RMM: 14 -0.159433462168E+04 0.62296E-04 -0.54632E-05 2025 0.468E-03 0.305E-02
RMM: 15 -0.159433461080E+04 0.10878E-04 -0.25173E-05 1573 0.297E-03 0.220E-02
RMM: 16 -0.159433460555E+04 0.52467E-05 -0.10773E-05 1374 0.203E-03
1345 T= 1491. E= -.14732516E+04 F= -.15943346E+04 E0= -.15943334E+04 EK= 0.55319E+02 SP= 0.66E+02 SK= 0.26E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159409083915E+04 0.24377E+00 -0.11772E+00 2420 0.786E-01 0.601E-01
RMM: 2 -0.159417812835E+04 -0.87289E-01 -0.31005E-01 2887 0.290E-01 0.150E+00
RMM: 3 -0.159425188478E+04 -0.73756E-01 -0.52423E-02 2586 0.129E-01 0.219E+00
RMM: 4 -0.159435290752E+04 -0.10102E+00 -0.33951E-02 2487 0.105E-01 0.373E+00
RMM: 5 -0.159418867062E+04 0.16424E+00 -0.20127E-02 2514 0.817E-02 0.136E+00
RMM: 6 -0.159413636765E+04 0.52303E-01 -0.86830E-03 2477 0.576E-02 0.501E-01
RMM: 7 -0.159412478769E+04 0.11580E-01 -0.33175E-03 2484 0.343E-02 0.350E-01
RMM: 8 -0.159413016767E+04 -0.53800E-02 -0.30622E-03 2553 0.295E-02 0.507E-01
RMM: 9 -0.159412295806E+04 0.72096E-02 -0.18356E-03 2533 0.235E-02 0.240E-01
RMM: 10 -0.159412236607E+04 0.59198E-03 -0.96583E-04 2492 0.195E-02 0.199E-01
RMM: 11 -0.159412221971E+04 0.14636E-03 -0.62338E-04 2484 0.164E-02 0.141E-01
RMM: 12 -0.159412210153E+04 0.11819E-03 -0.33861E-04 2468 0.117E-02 0.819E-02
RMM: 13 -0.159412195235E+04 0.14918E-03 -0.11145E-04 2311 0.703E-03 0.430E-02
RMM: 14 -0.159412192936E+04 0.22996E-04 -0.44847E-05 1772 0.407E-03 0.264E-02
RMM: 15 -0.159412191497E+04 0.14391E-04 -0.16352E-05 1410 0.256E-03 0.150E-02
RMM: 16 -0.159412191317E+04 0.17985E-05 -0.75497E-06 1373 0.170E-03
1346 T= 1484. E= -.14732657E+04 F= -.15941219E+04 E0= -.15941217E+04 EK= 0.55069E+02 SP= 0.66E+02 SK= 0.90E-04
Information: wavefunction orthogonal band 1202 0.8973
Information: wavefunction orthogonal band 1209 0.8698
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159350375411E+04 0.61816E+00 -0.11754E+00 2420 0.794E-01 0.611E-01
RMM: 2 -0.159383747373E+04 -0.33372E+00 -0.30681E-01 2861 0.295E-01 0.314E+00
RMM: 3 -0.159357181573E+04 0.26566E+00 -0.56952E-02 2548 0.136E-01 0.135E+00
RMM: 4 -0.159384520397E+04 -0.27339E+00 -0.57895E-02 2601 0.113E-01 0.253E+00
RMM: 5 -0.159369825186E+04 0.14695E+00 -0.31752E-02 2534 0.921E-02 0.295E+00
RMM: 6 -0.159354768631E+04 0.15057E+00 -0.18092E-02 2530 0.779E-02 0.619E-01
RMM: 7 -0.159354070494E+04 0.69814E-02 -0.77923E-03 2544 0.481E-02 0.412E-01
RMM: 8 -0.159353808792E+04 0.26170E-02 -0.43456E-03 2591 0.314E-02 0.405E-01
RMM: 9 -0.159353345415E+04 0.46338E-02 -0.16131E-03 2428 0.250E-02 0.180E-01
RMM: 10 -0.159353332300E+04 0.13115E-03 -0.10107E-03 2456 0.205E-02 0.148E-01
RMM: 11 -0.159353338553E+04 -0.62527E-04 -0.52113E-04 2459 0.149E-02 0.123E-01
RMM: 12 -0.159353318382E+04 0.20171E-03 -0.28238E-04 2465 0.103E-02 0.899E-02
RMM: 13 -0.159353301587E+04 0.16795E-03 -0.10852E-04 2308 0.691E-03 0.399E-02
RMM: 14 -0.159353300361E+04 0.12262E-04 -0.43701E-05 1806 0.409E-03 0.308E-02
RMM: 15 -0.159353298881E+04 0.14799E-04 -0.22302E-05 1514 0.290E-03 0.179E-02
RMM: 16 -0.159353298583E+04 0.29834E-05 -0.10868E-05 1374 0.204E-03
1347 T= 1469. E= -.14732591E+04 F= -.15935330E+04 E0= -.15935342E+04 EK= 0.54479E+02 SP= 0.66E+02 SK= 0.12E-04
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159261636753E+04 0.91662E+00 -0.12464E+00 2420 0.822E-01 0.578E-01
RMM: 2 -0.159267027875E+04 -0.53911E-01 -0.29939E-01 2877 0.299E-01 0.976E-01
RMM: 3 -0.159287809577E+04 -0.20782E+00 -0.54933E-02 2594 0.131E-01 0.297E+00
RMM: 4 -0.159281282066E+04 0.65275E-01 -0.29324E-02 2507 0.947E-02 0.229E+00
RMM: 5 -0.159267730256E+04 0.13552E+00 -0.12809E-02 2496 0.662E-02 0.110E+00
RMM: 6 -0.159266046713E+04 0.16835E-01 -0.91508E-03 2592 0.498E-02 0.600E-01
RMM: 7 -0.159265120108E+04 0.92660E-02 -0.40698E-03 2485 0.362E-02 0.352E-01
RMM: 8 -0.159265670686E+04 -0.55058E-02 -0.33862E-03 2573 0.298E-02 0.482E-01
RMM: 9 -0.159264849995E+04 0.82069E-02 -0.18620E-03 2528 0.232E-02 0.260E-01
RMM: 10 -0.159264744799E+04 0.10520E-02 -0.11454E-03 2508 0.212E-02 0.181E-01
RMM: 11 -0.159264747740E+04 -0.29413E-04 -0.73340E-04 2507 0.173E-02 0.152E-01
RMM: 12 -0.159264724059E+04 0.23681E-03 -0.37302E-04 2471 0.124E-02 0.921E-02
RMM: 13 -0.159264707996E+04 0.16064E-03 -0.12439E-04 2314 0.757E-03 0.495E-02
RMM: 14 -0.159264705613E+04 0.23831E-04 -0.46737E-05 1835 0.423E-03 0.349E-02
RMM: 15 -0.159264704276E+04 0.13364E-04 -0.17732E-05 1427 0.275E-03 0.209E-02
RMM: 16 -0.159264704049E+04 0.22747E-05 -0.84822E-06 1371 0.185E-03
1348 T= 1446. E= -.14732314E+04 F= -.15926470E+04 E0= -.15926487E+04 EK= 0.53640E+02 SP= 0.66E+02 SK= 0.74E-03
Information: wavefunction orthogonal band 1210 0.8952
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159172190143E+04 0.92514E+00 -0.12550E+00 2420 0.822E-01 0.640E-01
RMM: 2 -0.159176882678E+04 -0.46925E-01 -0.31006E-01 2883 0.299E-01 0.855E-01
RMM: 3 -0.159213974033E+04 -0.37091E+00 -0.64255E-02 2594 0.139E-01 0.372E+00
RMM: 4 -0.159189276917E+04 0.24697E+00 -0.33944E-02 2460 0.109E-01 0.208E+00
RMM: 5 -0.159180106676E+04 0.91702E-01 -0.14641E-02 2501 0.716E-02 0.182E+00
RMM: 6 -0.159176212053E+04 0.38946E-01 -0.91915E-03 2507 0.567E-02 0.502E-01
RMM: 7 -0.159175980536E+04 0.23152E-02 -0.43213E-03 2489 0.390E-02 0.444E-01
RMM: 8 -0.159176606332E+04 -0.62580E-02 -0.36165E-03 2572 0.300E-02 0.503E-01
RMM: 9 -0.159175530115E+04 0.10762E-01 -0.23642E-03 2561 0.261E-02 0.218E-01
RMM: 10 -0.159175480942E+04 0.49173E-03 -0.11236E-03 2483 0.210E-02 0.197E-01
RMM: 11 -0.159175431097E+04 0.49845E-03 -0.68600E-04 2501 0.161E-02 0.135E-01
RMM: 12 -0.159175398792E+04 0.32305E-03 -0.27119E-04 2421 0.110E-02 0.878E-02
RMM: 13 -0.159175391159E+04 0.76330E-04 -0.10063E-04 2308 0.672E-03 0.472E-02
RMM: 14 -0.159175388122E+04 0.30374E-04 -0.39265E-05 1735 0.374E-03 0.265E-02
RMM: 15 -0.159175386871E+04 0.12507E-04 -0.15662E-05 1417 0.240E-03 0.154E-02
RMM: 16 -0.159175386432E+04 0.43932E-05 -0.66510E-06 1369 0.159E-03
1349 T= 1424. E= -.14732026E+04 F= -.15917539E+04 E0= -.15917530E+04 EK= 0.52842E+02 SP= 0.66E+02 SK= 0.40E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159114500970E+04 0.60886E+00 -0.12560E+00 2421 0.809E-01 0.587E-01
RMM: 2 -0.159120793207E+04 -0.62922E-01 -0.33103E-01 2905 0.300E-01 0.108E+00
RMM: 3 -0.159136642725E+04 -0.15850E+00 -0.54814E-02 2602 0.131E-01 0.265E+00
RMM: 4 -0.159146041797E+04 -0.93991E-01 -0.37925E-02 2529 0.102E-01 0.250E+00
RMM: 5 -0.159124904213E+04 0.21138E+00 -0.18507E-02 2515 0.766E-02 0.218E+00
RMM: 6 -0.159118722274E+04 0.61819E-01 -0.12323E-02 2532 0.636E-02 0.513E-01
RMM: 7 -0.159118228454E+04 0.49382E-02 -0.47198E-03 2468 0.419E-02 0.421E-01
RMM: 8 -0.159118863756E+04 -0.63530E-02 -0.42862E-03 2626 0.310E-02 0.462E-01
RMM: 9 -0.159118123431E+04 0.74032E-02 -0.26743E-03 2587 0.266E-02 0.291E-01
RMM: 10 -0.159118001465E+04 0.12197E-02 -0.12161E-03 2491 0.221E-02 0.232E-01
RMM: 11 -0.159117954739E+04 0.46726E-03 -0.74774E-04 2489 0.176E-02 0.167E-01
RMM: 12 -0.159117926448E+04 0.28291E-03 -0.32931E-04 2423 0.125E-02 0.808E-02
RMM: 13 -0.159117920914E+04 0.55336E-04 -0.11233E-04 2321 0.722E-03 0.512E-02
RMM: 14 -0.159117917916E+04 0.29984E-04 -0.38158E-05 1735 0.406E-03 0.279E-02
RMM: 15 -0.159117917108E+04 0.80820E-05 -0.15447E-05 1407 0.254E-03
1350 T= 1413. E= -.14731936E+04 F= -.15911792E+04 E0= -.15911712E+04 EK= 0.52408E+02 SP= 0.66E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 1209 0.8995
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159102810134E+04 0.15108E+00 -0.12491E+00 2421 0.795E-01 0.543E-01
RMM: 2 -0.159108728991E+04 -0.59189E-01 -0.34599E-01 2916 0.298E-01 0.107E+00
RMM: 3 -0.159124825951E+04 -0.16097E+00 -0.53017E-02 2619 0.129E-01 0.269E+00
RMM: 4 -0.159123110681E+04 0.17153E-01 -0.27542E-02 2535 0.919E-02 0.227E+00
RMM: 5 -0.159110155406E+04 0.12955E+00 -0.14006E-02 2513 0.673E-02 0.150E+00
RMM: 6 -0.159108444655E+04 0.17108E-01 -0.92035E-03 2544 0.540E-02 0.653E-01
RMM: 7 -0.159106520869E+04 0.19238E-01 -0.33785E-03 2464 0.349E-02 0.337E-01
RMM: 8 -0.159106991441E+04 -0.47057E-02 -0.29187E-03 2588 0.282E-02 0.430E-01
RMM: 9 -0.159106800006E+04 0.19144E-02 -0.25347E-03 2620 0.255E-02 0.382E-01
RMM: 10 -0.159106544088E+04 0.25592E-02 -0.15269E-03 2567 0.229E-02 0.253E-01
RMM: 11 -0.159106452733E+04 0.91354E-03 -0.89619E-04 2523 0.183E-02 0.176E-01
RMM: 12 -0.159106408793E+04 0.43940E-03 -0.40489E-04 2457 0.134E-02 0.972E-02
RMM: 13 -0.159106397737E+04 0.11057E-03 -0.13193E-04 2316 0.804E-03 0.460E-02
RMM: 14 -0.159106395890E+04 0.18464E-04 -0.39670E-05 1758 0.414E-03 0.274E-02
RMM: 15 -0.159106395405E+04 0.48471E-05 -0.19956E-05 1474 0.268E-03
1351 T= 1415. E= -.14732078E+04 F= -.15910640E+04 E0= -.15910452E+04 EK= 0.52484E+02 SP= 0.65E+02 SK= 0.24E-01
Information: wavefunction orthogonal band 1210 0.8482
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159126419887E+04 -0.20024E+00 -0.12361E+00 2421 0.783E-01 0.577E-01
RMM: 2 -0.159149276559E+04 -0.22857E+00 -0.35549E-01 2926 0.298E-01 0.237E+00
RMM: 3 -0.159135636906E+04 0.13640E+00 -0.52999E-02 2573 0.131E-01 0.185E+00
RMM: 4 -0.159152807621E+04 -0.17171E+00 -0.47624E-02 2623 0.108E-01 0.238E+00
RMM: 5 -0.159163089697E+04 -0.10282E+00 -0.34899E-02 2553 0.947E-02 0.374E+00
RMM: 6 -0.159130333277E+04 0.32756E+00 -0.17550E-02 2514 0.787E-02 0.502E-01
RMM: 7 -0.159130541401E+04 -0.20812E-02 -0.66512E-03 2510 0.488E-02 0.535E-01
RMM: 8 -0.159130635685E+04 -0.94284E-03 -0.39708E-03 2558 0.332E-02 0.454E-01
RMM: 9 -0.159130123107E+04 0.51258E-02 -0.21719E-03 2511 0.268E-02 0.236E-01
RMM: 10 -0.159130063137E+04 0.59970E-03 -0.12256E-03 2479 0.221E-02 0.202E-01
RMM: 11 -0.159130017069E+04 0.46068E-03 -0.69616E-04 2478 0.170E-02 0.149E-01
RMM: 12 -0.159129992654E+04 0.24414E-03 -0.29105E-04 2429 0.115E-02 0.890E-02
RMM: 13 -0.159129980334E+04 0.12320E-03 -0.11804E-04 2356 0.691E-03 0.595E-02
RMM: 14 -0.159129976579E+04 0.37545E-04 -0.45845E-05 1807 0.433E-03 0.309E-02
RMM: 15 -0.159129975301E+04 0.12779E-04 -0.23516E-05 1551 0.294E-03 0.190E-02
RMM: 16 -0.159129975325E+04 -0.23650E-06 -0.10754E-05 1371 0.203E-03
1352 T= 1428. E= -.14732322E+04 F= -.15912998E+04 E0= -.15912703E+04 EK= 0.52977E+02 SP= 0.65E+02 SK= 0.40E-01
Information: wavefunction orthogonal band 1206 0.8936
Information: wavefunction orthogonal band 1209 0.8980
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159160290104E+04 -0.30315E+00 -0.11979E+00 2421 0.774E-01 0.636E-01
RMM: 2 -0.159196077211E+04 -0.35787E+00 -0.33172E-01 2884 0.294E-01 0.307E+00
RMM: 3 -0.159168266534E+04 0.27811E+00 -0.58648E-02 2547 0.138E-01 0.175E+00
RMM: 4 -0.159190041412E+04 -0.21775E+00 -0.58156E-02 2617 0.116E-01 0.267E+00
RMM: 5 -0.159212759109E+04 -0.22718E+00 -0.48787E-02 2603 0.108E-01 0.442E+00
RMM: 6 -0.159164415227E+04 0.48344E+00 -0.25347E-02 2525 0.930E-02 0.649E-01
RMM: 7 -0.159164312145E+04 0.10308E-02 -0.10040E-02 2538 0.571E-02 0.545E-01
RMM: 8 -0.159164135178E+04 0.17697E-02 -0.50293E-03 2538 0.377E-02 0.485E-01
RMM: 9 -0.159163564473E+04 0.57070E-02 -0.22251E-03 2461 0.289E-02 0.229E-01
RMM: 10 -0.159163534366E+04 0.30107E-03 -0.10445E-03 2442 0.212E-02 0.203E-01
RMM: 11 -0.159163532110E+04 0.22562E-04 -0.63939E-04 2463 0.168E-02 0.164E-01
RMM: 12 -0.159163501513E+04 0.30597E-03 -0.34151E-04 2434 0.124E-02 0.106E-01
RMM: 13 -0.159163489889E+04 0.11624E-03 -0.13416E-04 2316 0.794E-03 0.567E-02
RMM: 14 -0.159163485610E+04 0.42795E-04 -0.56409E-05 1913 0.444E-03 0.264E-02
RMM: 15 -0.159163485434E+04 0.17587E-05 -0.23140E-05 1543 0.279E-03
1353 T= 1446. E= -.14732455E+04 F= -.15916349E+04 E0= -.15916003E+04 EK= 0.53647E+02 SP= 0.65E+02 SK= 0.55E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159185213201E+04 -0.21728E+00 -0.12469E+00 2420 0.793E-01 0.622E-01
RMM: 2 -0.159192919444E+04 -0.77062E-01 -0.32823E-01 2906 0.296E-01 0.112E+00
RMM: 3 -0.159212017279E+04 -0.19098E+00 -0.57297E-02 2610 0.132E-01 0.308E+00
RMM: 4 -0.159203826362E+04 0.81909E-01 -0.46959E-02 2517 0.114E-01 0.197E+00
RMM: 5 -0.159215354491E+04 -0.11528E+00 -0.27791E-02 2535 0.882E-02 0.330E+00
RMM: 6 -0.159189859408E+04 0.25495E+00 -0.11660E-02 2498 0.629E-02 0.826E-01
RMM: 7 -0.159189155340E+04 0.70407E-02 -0.81851E-03 2568 0.501E-02 0.418E-01
RMM: 8 -0.159189212168E+04 -0.56828E-03 -0.36206E-03 2508 0.321E-02 0.527E-01
RMM: 9 -0.159188537987E+04 0.67418E-02 -0.18799E-03 2469 0.278E-02 0.231E-01
RMM: 10 -0.159188524889E+04 0.13098E-03 -0.12899E-03 2499 0.230E-02 0.211E-01
RMM: 11 -0.159188493148E+04 0.31741E-03 -0.83345E-04 2492 0.188E-02 0.173E-01
RMM: 12 -0.159188461477E+04 0.31672E-03 -0.41305E-04 2448 0.136E-02 0.986E-02
RMM: 13 -0.159188448229E+04 0.13248E-03 -0.14012E-04 2319 0.822E-03 0.401E-02
RMM: 14 -0.159188446476E+04 0.17532E-04 -0.49672E-05 1847 0.430E-03 0.235E-02
RMM: 15 -0.159188446206E+04 0.27000E-05 -0.17518E-05 1440 0.262E-03
1354 T= 1463. E= -.14732517E+04 F= -.15918845E+04 E0= -.15918507E+04 EK= 0.54290E+02 SP= 0.64E+02 SK= 0.67E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159195802402E+04 -0.73559E-01 -0.13299E+00 2420 0.811E-01 0.597E-01
RMM: 2 -0.159203753113E+04 -0.79507E-01 -0.35217E-01 2911 0.307E-01 0.112E+00
RMM: 3 -0.159218929114E+04 -0.15176E+00 -0.58335E-02 2629 0.133E-01 0.297E+00
RMM: 4 -0.159214463902E+04 0.44652E-01 -0.38584E-02 2520 0.108E-01 0.191E+00
RMM: 5 -0.159219780530E+04 -0.53166E-01 -0.23878E-02 2505 0.863E-02 0.301E+00
RMM: 6 -0.159201399264E+04 0.18381E+00 -0.12105E-02 2492 0.636E-02 0.894E-01
RMM: 7 -0.159200174741E+04 0.12245E-01 -0.55980E-03 2518 0.463E-02 0.464E-01
RMM: 8 -0.159200242741E+04 -0.68000E-03 -0.39821E-03 2547 0.328E-02 0.624E-01
RMM: 9 -0.159199448885E+04 0.79386E-02 -0.23283E-03 2502 0.296E-02 0.252E-01
RMM: 10 -0.159199452108E+04 -0.32230E-04 -0.16056E-03 2530 0.250E-02 0.229E-01
RMM: 11 -0.159199440939E+04 0.11169E-03 -0.94594E-04 2505 0.197E-02 0.189E-01
RMM: 12 -0.159199377532E+04 0.63407E-03 -0.43681E-04 2456 0.136E-02 0.101E-01
RMM: 13 -0.159199362419E+04 0.15113E-03 -0.14719E-04 2318 0.835E-03 0.433E-02
RMM: 14 -0.159199358584E+04 0.38355E-04 -0.53715E-05 1872 0.440E-03 0.287E-02
RMM: 15 -0.159199358091E+04 0.49240E-05 -0.18362E-05 1465 0.266E-03
1355 T= 1478. E= -.14732490E+04 F= -.15919936E+04 E0= -.15919600E+04 EK= 0.54839E+02 SP= 0.64E+02 SK= 0.76E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159194549431E+04 0.48092E-01 -0.14127E+00 2420 0.806E-01 0.579E-01
RMM: 2 -0.159228893106E+04 -0.34344E+00 -0.43071E-01 2921 0.326E-01 0.310E+00
RMM: 3 -0.159201073061E+04 0.27820E+00 -0.62997E-02 2564 0.143E-01 0.132E+00
RMM: 4 -0.159213789861E+04 -0.12717E+00 -0.50255E-02 2656 0.109E-01 0.179E+00
RMM: 5 -0.159204612369E+04 0.91775E-01 -0.18740E-02 2448 0.794E-02 0.152E+00
RMM: 6 -0.159200311849E+04 0.43005E-01 -0.73580E-03 2586 0.455E-02 0.870E-01
RMM: 7 -0.159199050331E+04 0.12615E-01 -0.42857E-03 2499 0.395E-02 0.399E-01
RMM: 8 -0.159199622477E+04 -0.57215E-02 -0.36142E-03 2585 0.330E-02 0.545E-01
RMM: 9 -0.159199381517E+04 0.24096E-02 -0.34005E-03 2640 0.305E-02 0.382E-01
RMM: 10 -0.159198895809E+04 0.48571E-02 -0.16644E-03 2525 0.245E-02 0.176E-01
RMM: 11 -0.159198862772E+04 0.33037E-03 -0.64742E-04 2432 0.168E-02 0.125E-01
RMM: 12 -0.159198838815E+04 0.23957E-03 -0.24016E-04 2364 0.106E-02 0.733E-02
RMM: 13 -0.159198832713E+04 0.61026E-04 -0.76386E-05 2263 0.591E-03 0.380E-02
RMM: 14 -0.159198830782E+04 0.19308E-04 -0.27391E-05 1618 0.329E-03 0.181E-02
RMM: 15 -0.159198830560E+04 0.22141E-05 -0.10848E-05 1372 0.209E-03
1356 T= 1491. E= -.14732426E+04 F= -.15919883E+04 E0= -.15919528E+04 EK= 0.55301E+02 SP= 0.63E+02 SK= 0.80E-01
Information: wavefunction orthogonal band 1205 0.8926
Information: wavefunction orthogonal band 1209 0.8960
Information: wavefunction orthogonal band 1210 0.8844
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159189389662E+04 0.94411E-01 -0.14693E+00 2421 0.838E-01 0.596E-01
RMM: 2 -0.159201464470E+04 -0.12075E+00 -0.41589E-01 2908 0.327E-01 0.135E+00
RMM: 3 -0.159208815609E+04 -0.73511E-01 -0.65129E-02 2678 0.138E-01 0.255E+00
RMM: 4 -0.159204134440E+04 0.46812E-01 -0.40765E-02 2524 0.108E-01 0.210E+00
RMM: 5 -0.159197220160E+04 0.69143E-01 -0.16810E-02 2458 0.809E-02 0.114E+00
RMM: 6 -0.159201236435E+04 -0.40163E-01 -0.92260E-03 2559 0.490E-02 0.176E+00
RMM: 7 -0.159193785919E+04 0.74505E-01 -0.55810E-03 2520 0.432E-02 0.275E-01
RMM: 8 -0.159194637719E+04 -0.85180E-02 -0.39727E-03 2569 0.342E-02 0.471E-01
RMM: 9 -0.159193885702E+04 0.75202E-02 -0.25303E-03 2564 0.263E-02 0.362E-01
RMM: 10 -0.159193725529E+04 0.16017E-02 -0.15784E-03 2536 0.240E-02 0.214E-01
RMM: 11 -0.159193703760E+04 0.21770E-03 -0.90099E-04 2508 0.188E-02 0.165E-01
RMM: 12 -0.159193647021E+04 0.56738E-03 -0.34586E-04 2421 0.128E-02 0.724E-02
RMM: 13 -0.159193643274E+04 0.37472E-04 -0.11085E-04 2311 0.715E-03 0.457E-02
RMM: 14 -0.159193640232E+04 0.30425E-04 -0.39872E-05 1733 0.404E-03 0.275E-02
RMM: 15 -0.159193639996E+04 0.23552E-05 -0.18422E-05 1458 0.265E-03
1357 T= 1502. E= -.14732362E+04 F= -.15919364E+04 E0= -.15919003E+04 EK= 0.55728E+02 SP= 0.63E+02 SK= 0.82E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159187667191E+04 0.59730E-01 -0.15433E+00 2421 0.889E-01 0.667E-01
RMM: 2 -0.159220770037E+04 -0.33103E+00 -0.42455E-01 2889 0.335E-01 0.337E+00
RMM: 3 -0.159195683816E+04 0.25086E+00 -0.70917E-02 2586 0.151E-01 0.137E+00
RMM: 4 -0.159200018424E+04 -0.43346E-01 -0.32904E-02 2588 0.102E-01 0.212E+00
RMM: 5 -0.159201467804E+04 -0.14494E-01 -0.16009E-02 2506 0.702E-02 0.189E+00
RMM: 6 -0.159193659672E+04 0.78081E-01 -0.91807E-03 2540 0.524E-02 0.685E-01
RMM: 7 -0.159192368276E+04 0.12914E-01 -0.48701E-03 2495 0.410E-02 0.462E-01
RMM: 8 -0.159193463646E+04 -0.10954E-01 -0.55642E-03 2669 0.361E-02 0.647E-01
RMM: 9 -0.159192058977E+04 0.14047E-01 -0.34705E-03 2606 0.315E-02 0.304E-01
RMM: 10 -0.159191922602E+04 0.13638E-02 -0.16980E-03 2516 0.252E-02 0.197E-01
RMM: 11 -0.159191907888E+04 0.14714E-03 -0.81216E-04 2470 0.179E-02 0.157E-01
RMM: 12 -0.159191846614E+04 0.61274E-03 -0.35777E-04 2438 0.122E-02 0.879E-02
RMM: 13 -0.159191828901E+04 0.17713E-03 -0.11271E-04 2305 0.726E-03 0.508E-02
RMM: 14 -0.159191825846E+04 0.30553E-04 -0.47907E-05 1837 0.420E-03 0.300E-02
RMM: 15 -0.159191825269E+04 0.57636E-05 -0.19897E-05 1477 0.275E-03
1358 T= 1514. E= -.14732404E+04 F= -.15919183E+04 E0= -.15918846E+04 EK= 0.56181E+02 SP= 0.62E+02 SK= 0.79E-01
Information: wavefunction orthogonal band 1208 0.8758
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159185879701E+04 0.59461E-01 -0.15047E+00 2420 0.881E-01 0.683E-01
RMM: 2 -0.159215662225E+04 -0.29783E+00 -0.40975E-01 2890 0.329E-01 0.316E+00
RMM: 3 -0.159195555953E+04 0.20106E+00 -0.69367E-02 2575 0.149E-01 0.159E+00
RMM: 4 -0.159209439477E+04 -0.13884E+00 -0.49361E-02 2600 0.114E-01 0.183E+00
RMM: 5 -0.159212819811E+04 -0.33803E-01 -0.25544E-02 2523 0.814E-02 0.345E+00
RMM: 6 -0.159190806999E+04 0.22013E+00 -0.15257E-02 2529 0.705E-02 0.671E-01
RMM: 7 -0.159190598461E+04 0.20854E-02 -0.65408E-03 2495 0.494E-02 0.564E-01
RMM: 8 -0.159190580587E+04 0.17873E-03 -0.44122E-03 2563 0.349E-02 0.487E-01
RMM: 9 -0.159190099868E+04 0.48072E-02 -0.25082E-03 2507 0.288E-02 0.268E-01
RMM: 10 -0.159190032153E+04 0.67715E-03 -0.15259E-03 2499 0.238E-02 0.217E-01
RMM: 11 -0.159189998251E+04 0.33903E-03 -0.95189E-04 2511 0.187E-02 0.169E-01
RMM: 12 -0.159189933758E+04 0.64493E-03 -0.39804E-04 2447 0.133E-02 0.900E-02
RMM: 13 -0.159189918619E+04 0.15139E-03 -0.15119E-04 2346 0.796E-03 0.499E-02
RMM: 14 -0.159189913430E+04 0.51890E-04 -0.58846E-05 2038 0.477E-03 0.316E-02
RMM: 15 -0.159189911935E+04 0.14945E-04 -0.29499E-05 1619 0.318E-03 0.265E-02
RMM: 16 -0.159189911332E+04 0.60352E-05 -0.12078E-05 1374 0.219E-03
1359 T= 1526. E= -.14732523E+04 F= -.15918991E+04 E0= -.15918688E+04 EK= 0.56615E+02 SP= 0.62E+02 SK= 0.73E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159167801615E+04 0.22110E+00 -0.14962E+00 2420 0.869E-01 0.695E-01
RMM: 2 -0.159184444015E+04 -0.16642E+00 -0.41028E-01 2909 0.325E-01 0.227E+00
RMM: 3 -0.159181498527E+04 0.29455E-01 -0.63001E-02 2576 0.143E-01 0.198E+00
RMM: 4 -0.159176497256E+04 0.50013E-01 -0.20569E-02 2541 0.874E-02 0.147E+00
RMM: 5 -0.159174394243E+04 0.21030E-01 -0.89021E-03 2608 0.514E-02 0.102E+00
RMM: 6 -0.159173121380E+04 0.12729E-01 -0.61806E-03 2541 0.429E-02 0.572E-01
RMM: 7 -0.159172499291E+04 0.62209E-02 -0.36284E-03 2518 0.335E-02 0.461E-01
RMM: 8 -0.159173309995E+04 -0.81070E-02 -0.37738E-03 2651 0.305E-02 0.532E-01
RMM: 9 -0.159172125142E+04 0.11849E-01 -0.22949E-03 2584 0.254E-02 0.257E-01
RMM: 10 -0.159172132469E+04 -0.73270E-04 -0.15768E-03 2594 0.225E-02 0.227E-01
RMM: 11 -0.159171999440E+04 0.13303E-02 -0.82681E-04 2498 0.178E-02 0.137E-01
RMM: 12 -0.159171973541E+04 0.25899E-03 -0.30466E-04 2415 0.117E-02 0.891E-02
RMM: 13 -0.159171958544E+04 0.14997E-03 -0.92977E-05 2299 0.658E-03 0.458E-02
RMM: 14 -0.159171956428E+04 0.21154E-04 -0.32667E-05 1686 0.371E-03 0.264E-02
RMM: 15 -0.159171955846E+04 0.58231E-05 -0.15791E-05 1392 0.253E-03
1360 T= 1533. E= -.14732663E+04 F= -.15917196E+04 E0= -.15916921E+04 EK= 0.56865E+02 SP= 0.62E+02 SK= 0.64E-01
Information: wavefunction orthogonal band 1201 0.8942
Information: wavefunction orthogonal band 1210 0.8823
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159117916565E+04 0.54040E+00 -0.15051E+00 2420 0.881E-01 0.710E-01
RMM: 2 -0.159125127023E+04 -0.72105E-01 -0.38103E-01 2903 0.323E-01 0.117E+00
RMM: 3 -0.159155485075E+04 -0.30358E+00 -0.69720E-02 2585 0.146E-01 0.355E+00
RMM: 4 -0.159129704082E+04 0.25781E+00 -0.33609E-02 2458 0.111E-01 0.141E+00
RMM: 5 -0.159129071587E+04 0.63250E-02 -0.15031E-02 2515 0.711E-02 0.162E+00
RMM: 6 -0.159123311349E+04 0.57602E-01 -0.72042E-03 2562 0.453E-02 0.899E-01
RMM: 7 -0.159122520750E+04 0.79060E-02 -0.50335E-03 2528 0.417E-02 0.445E-01
RMM: 8 -0.159122752913E+04 -0.23216E-02 -0.36629E-03 2565 0.318E-02 0.565E-01
RMM: 9 -0.159121938225E+04 0.81469E-02 -0.21010E-03 2511 0.271E-02 0.244E-01
RMM: 10 -0.159121923011E+04 0.15214E-03 -0.11829E-03 2498 0.218E-02 0.187E-01
RMM: 11 -0.159121914851E+04 0.81598E-04 -0.75840E-04 2487 0.179E-02 0.164E-01
RMM: 12 -0.159121895354E+04 0.19498E-03 -0.38395E-04 2448 0.130E-02 0.973E-02
RMM: 13 -0.159121872628E+04 0.22726E-03 -0.13346E-04 2334 0.782E-03 0.474E-02
RMM: 14 -0.159121871377E+04 0.12504E-04 -0.53401E-05 1940 0.438E-03 0.340E-02
RMM: 15 -0.159121868955E+04 0.24222E-04 -0.22411E-05 1525 0.286E-03 0.224E-02
RMM: 16 -0.159121868390E+04 0.56500E-05 -0.97130E-06 1372 0.197E-03
1361 T= 1531. E= -.14732589E+04 F= -.15912187E+04 E0= -.15911952E+04 EK= 0.56785E+02 SP= 0.61E+02 SK= 0.56E-01
Information: wavefunction orthogonal band 1205 0.8882
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159041144876E+04 0.80724E+00 -0.15404E+00 2420 0.908E-01 0.666E-01
RMM: 2 -0.159058029515E+04 -0.16885E+00 -0.36774E-01 2877 0.329E-01 0.202E+00
RMM: 3 -0.159053848548E+04 0.41810E-01 -0.63506E-02 2592 0.142E-01 0.216E+00
RMM: 4 -0.159065070351E+04 -0.11222E+00 -0.55800E-02 2575 0.122E-01 0.232E+00
RMM: 5 -0.159046238947E+04 0.18831E+00 -0.19533E-02 2436 0.851E-02 0.713E-01
RMM: 6 -0.159049143263E+04 -0.29043E-01 -0.82979E-03 2619 0.453E-02 0.133E+00
RMM: 7 -0.159045639911E+04 0.35034E-01 -0.57352E-03 2540 0.409E-02 0.536E-01
RMM: 8 -0.159045564675E+04 0.75236E-03 -0.44198E-03 2591 0.353E-02 0.551E-01
RMM: 9 -0.159045019167E+04 0.54551E-02 -0.25025E-03 2509 0.305E-02 0.296E-01
RMM: 10 -0.159044958364E+04 0.60803E-03 -0.14847E-03 2486 0.252E-02 0.212E-01
RMM: 11 -0.159044929608E+04 0.28755E-03 -0.77552E-04 2454 0.189E-02 0.142E-01
RMM: 12 -0.159044916640E+04 0.12968E-03 -0.33140E-04 2416 0.124E-02 0.943E-02
RMM: 13 -0.159044904021E+04 0.12619E-03 -0.11692E-04 2323 0.738E-03 0.537E-02
RMM: 14 -0.159044900188E+04 0.38332E-04 -0.41398E-05 1752 0.401E-03 0.284E-02
RMM: 15 -0.159044900199E+04 -0.11534E-06 -0.23320E-05 1535 0.276E-03
1362 T= 1521. E= -.14732430E+04 F= -.15904490E+04 E0= -.15904309E+04 EK= 0.56414E+02 SP= 0.61E+02 SK= 0.49E-01
Information: wavefunction orthogonal band 1204 0.8996
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158957438641E+04 0.87462E+00 -0.14943E+00 2420 0.900E-01 0.680E-01
RMM: 2 -0.158972025786E+04 -0.14587E+00 -0.34969E-01 2873 0.326E-01 0.179E+00
RMM: 3 -0.158972193516E+04 -0.16773E-02 -0.64065E-02 2620 0.141E-01 0.235E+00
RMM: 4 -0.158979875481E+04 -0.76820E-01 -0.53474E-02 2538 0.123E-01 0.224E+00
RMM: 5 -0.158973314418E+04 0.65611E-01 -0.22770E-02 2470 0.875E-02 0.200E+00
RMM: 6 -0.158962101896E+04 0.11213E+00 -0.78471E-03 2537 0.495E-02 0.756E-01
RMM: 7 -0.158962294408E+04 -0.19251E-02 -0.63834E-03 2566 0.421E-02 0.570E-01
RMM: 8 -0.158961421547E+04 0.87286E-02 -0.37789E-03 2525 0.340E-02 0.526E-01
RMM: 9 -0.158961248353E+04 0.17319E-02 -0.23379E-03 2526 0.290E-02 0.270E-01
RMM: 10 -0.158961188352E+04 0.60001E-03 -0.17058E-03 2528 0.257E-02 0.221E-01
RMM: 11 -0.158961161266E+04 0.27085E-03 -0.10372E-03 2497 0.202E-02 0.183E-01
RMM: 12 -0.158961108311E+04 0.52956E-03 -0.44883E-04 2439 0.141E-02 0.118E-01
RMM: 13 -0.158961087033E+04 0.21278E-03 -0.15295E-04 2320 0.864E-03 0.503E-02
RMM: 14 -0.158961084727E+04 0.23052E-04 -0.50036E-05 1963 0.458E-03 0.292E-02
RMM: 15 -0.158961084407E+04 0.32060E-05 -0.24424E-05 1562 0.289E-03
1363 T= 1508. E= -.14732318E+04 F= -.15896108E+04 E0= -.15895981E+04 EK= 0.55949E+02 SP= 0.60E+02 SK= 0.46E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158880197454E+04 0.80887E+00 -0.14639E+00 2420 0.878E-01 0.686E-01
RMM: 2 -0.158885418202E+04 -0.52207E-01 -0.36633E-01 2917 0.324E-01 0.914E-01
RMM: 3 -0.158941038318E+04 -0.55620E+00 -0.79989E-02 2567 0.156E-01 0.476E+00
RMM: 4 -0.158896278001E+04 0.44760E+00 -0.47489E-02 2480 0.124E-01 0.228E+00
RMM: 5 -0.158888149863E+04 0.81281E-01 -0.18614E-02 2469 0.868E-02 0.144E+00
RMM: 6 -0.158891908937E+04 -0.37591E-01 -0.11904E-02 2603 0.535E-02 0.146E+00
RMM: 7 -0.158884212261E+04 0.76967E-01 -0.62176E-03 2501 0.465E-02 0.341E-01
RMM: 8 -0.158884307676E+04 -0.95415E-03 -0.22820E-03 2480 0.295E-02 0.305E-01
RMM: 9 -0.158884500464E+04 -0.19279E-02 -0.18068E-03 2577 0.214E-02 0.357E-01
RMM: 10 -0.158884188343E+04 0.31212E-02 -0.13229E-03 2555 0.208E-02 0.250E-01
RMM: 11 -0.158884133657E+04 0.54686E-03 -0.93626E-04 2554 0.186E-02 0.175E-01
RMM: 12 -0.158884097043E+04 0.36614E-03 -0.47464E-04 2468 0.145E-02 0.984E-02
RMM: 13 -0.158884085671E+04 0.11372E-03 -0.16231E-04 2331 0.886E-03 0.675E-02
RMM: 14 -0.158884079938E+04 0.57324E-04 -0.54120E-05 2006 0.484E-03 0.361E-02
RMM: 15 -0.158884079416E+04 0.52286E-05 -0.26222E-05 1600 0.304E-03
1364 T= 1497. E= -.14732257E+04 F= -.15888408E+04 E0= -.15888317E+04 EK= 0.55536E+02 SP= 0.60E+02 SK= 0.45E-01
Information: wavefunction orthogonal band 1209 0.8874
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158817249397E+04 0.66831E+00 -0.14602E+00 2420 0.868E-01 0.672E-01
RMM: 2 -0.158845384087E+04 -0.28135E+00 -0.38246E-01 2887 0.329E-01 0.307E+00
RMM: 3 -0.158825833446E+04 0.19551E+00 -0.68286E-02 2562 0.149E-01 0.150E+00
RMM: 4 -0.158831132891E+04 -0.52994E-01 -0.42939E-02 2597 0.111E-01 0.195E+00
RMM: 5 -0.158822322854E+04 0.88100E-01 -0.17461E-02 2456 0.780E-02 0.868E-01
RMM: 6 -0.158828373976E+04 -0.60511E-01 -0.96987E-03 2613 0.493E-02 0.154E+00
RMM: 7 -0.158821460699E+04 0.69133E-01 -0.40207E-03 2481 0.354E-02 0.368E-01
RMM: 8 -0.158823004928E+04 -0.15442E-01 -0.59083E-03 2703 0.383E-02 0.733E-01
RMM: 9 -0.158821264368E+04 0.17406E-01 -0.34380E-03 2585 0.321E-02 0.280E-01
RMM: 10 -0.158821219437E+04 0.44932E-03 -0.15782E-03 2499 0.246E-02 0.205E-01
RMM: 11 -0.158821192632E+04 0.26804E-03 -0.71610E-04 2454 0.175E-02 0.164E-01
RMM: 12 -0.158821151380E+04 0.41252E-03 -0.34857E-04 2411 0.124E-02 0.825E-02
RMM: 13 -0.158821141075E+04 0.10305E-03 -0.10758E-04 2301 0.716E-03 0.428E-02
RMM: 14 -0.158821139887E+04 0.11876E-04 -0.40976E-05 1713 0.379E-03 0.289E-02
RMM: 15 -0.158821139841E+04 0.46862E-06 -0.19511E-05 1493 0.249E-03
1365 T= 1490. E= -.14732118E+04 F= -.15882114E+04 E0= -.15882039E+04 EK= 0.55272E+02 SP= 0.60E+02 SK= 0.47E-01
Information: wavefunction orthogonal band 1210 0.8629
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158783301365E+04 0.37839E+00 -0.14535E+00 2420 0.868E-01 0.619E-01
RMM: 2 -0.158806900095E+04 -0.23599E+00 -0.37764E-01 2881 0.325E-01 0.287E+00
RMM: 3 -0.158792630803E+04 0.14269E+00 -0.66197E-02 2581 0.146E-01 0.149E+00
RMM: 4 -0.158801353194E+04 -0.87224E-01 -0.49041E-02 2630 0.111E-01 0.233E+00
RMM: 5 -0.158788192531E+04 0.13161E+00 -0.19135E-02 2460 0.818E-02 0.728E-01
RMM: 6 -0.158795011778E+04 -0.68192E-01 -0.10867E-02 2611 0.500E-02 0.167E+00
RMM: 7 -0.158788025510E+04 0.69863E-01 -0.56749E-03 2531 0.398E-02 0.474E-01
RMM: 8 -0.158788093832E+04 -0.68321E-03 -0.49930E-03 2617 0.374E-02 0.625E-01
RMM: 9 -0.158787260960E+04 0.83287E-02 -0.27342E-03 2518 0.312E-02 0.269E-01
RMM: 10 -0.158787176980E+04 0.83980E-03 -0.14232E-03 2477 0.245E-02 0.180E-01
RMM: 11 -0.158787180241E+04 -0.32614E-04 -0.67748E-04 2460 0.169E-02 0.149E-01
RMM: 12 -0.158787136131E+04 0.44111E-03 -0.29254E-04 2427 0.113E-02 0.758E-02
RMM: 13 -0.158787127085E+04 0.90457E-04 -0.96361E-05 2292 0.661E-03 0.513E-02
RMM: 14 -0.158787125115E+04 0.19708E-04 -0.39817E-05 1721 0.391E-03 0.347E-02
RMM: 15 -0.158787124143E+04 0.97180E-05 -0.17438E-05 1440 0.253E-03
1366 T= 1491. E= -.14732032E+04 F= -.15878712E+04 E0= -.15878649E+04 EK= 0.55301E+02 SP= 0.59E+02 SK= 0.49E-01
Information: wavefunction orthogonal band 1208 0.8852
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158785789323E+04 0.13358E-01 -0.13895E+00 2421 0.843E-01 0.582E-01
RMM: 2 -0.158789497501E+04 -0.37082E-01 -0.36346E-01 2926 0.313E-01 0.474E-01
RMM: 3 -0.158844732188E+04 -0.55235E+00 -0.79502E-02 2572 0.155E-01 0.480E+00
RMM: 4 -0.158801789406E+04 0.42943E+00 -0.38755E-02 2481 0.112E-01 0.193E+00
RMM: 5 -0.158790261664E+04 0.11528E+00 -0.15514E-02 2510 0.773E-02 0.721E-01
RMM: 6 -0.158793290265E+04 -0.30286E-01 -0.88952E-03 2594 0.494E-02 0.116E+00
RMM: 7 -0.158790729333E+04 0.25609E-01 -0.39121E-03 2502 0.326E-02 0.611E-01
RMM: 8 -0.158790751859E+04 -0.22527E-03 -0.47092E-03 2670 0.345E-02 0.602E-01
RMM: 9 -0.158789688932E+04 0.10629E-01 -0.24777E-03 2560 0.282E-02 0.247E-01
RMM: 10 -0.158789682259E+04 0.66730E-04 -0.12848E-03 2502 0.220E-02 0.190E-01
RMM: 11 -0.158789704840E+04 -0.22581E-03 -0.89468E-04 2525 0.181E-02 0.167E-01
RMM: 12 -0.158789624581E+04 0.80259E-03 -0.45699E-04 2487 0.134E-02 0.967E-02
RMM: 13 -0.158789607584E+04 0.16997E-03 -0.13632E-04 2315 0.802E-03 0.534E-02
RMM: 14 -0.158789603899E+04 0.36847E-04 -0.43713E-05 1794 0.427E-03 0.314E-02
RMM: 15 -0.158789603033E+04 0.86674E-05 -0.17240E-05 1436 0.256E-03
1367 T= 1501. E= -.14732192E+04 F= -.15878960E+04 E0= -.15878907E+04 EK= 0.55680E+02 SP= 0.59E+02 SK= 0.50E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158807743366E+04 -0.18139E+00 -0.13552E+00 2420 0.822E-01 0.595E-01
RMM: 2 -0.158820847725E+04 -0.13104E+00 -0.37599E-01 2933 0.312E-01 0.194E+00
RMM: 3 -0.158818607785E+04 0.22399E-01 -0.58149E-02 2628 0.135E-01 0.169E+00
RMM: 4 -0.158816600136E+04 0.20076E-01 -0.22565E-02 2558 0.878E-02 0.108E+00
RMM: 5 -0.158821047343E+04 -0.44472E-01 -0.11982E-02 2563 0.565E-02 0.219E+00
RMM: 6 -0.158812686080E+04 0.83613E-01 -0.82446E-03 2521 0.512E-02 0.695E-01
RMM: 7 -0.158811941045E+04 0.74504E-02 -0.35922E-03 2491 0.368E-02 0.333E-01
RMM: 8 -0.158811749262E+04 0.19178E-02 -0.18166E-03 2449 0.266E-02 0.246E-01
RMM: 9 -0.158811706833E+04 0.42429E-03 -0.11482E-03 2456 0.227E-02 0.180E-01
RMM: 10 -0.158811776539E+04 -0.69706E-03 -0.80000E-04 2496 0.176E-02 0.218E-01
RMM: 11 -0.158811799242E+04 -0.22704E-03 -0.68192E-04 2560 0.143E-02 0.200E-01
RMM: 12 -0.158811683533E+04 0.11571E-02 -0.29742E-04 2407 0.101E-02 0.780E-02
RMM: 13 -0.158811668752E+04 0.14781E-03 -0.85189E-05 2265 0.598E-03 0.389E-02
RMM: 14 -0.158811667284E+04 0.14681E-04 -0.34119E-05 1661 0.341E-03 0.220E-02
RMM: 15 -0.158811667014E+04 0.26916E-05 -0.12519E-05 1377 0.219E-03
1368 T= 1516. E= -.14732399E+04 F= -.15881167E+04 E0= -.15881109E+04 EK= 0.56252E+02 SP= 0.59E+02 SK= 0.48E-01
Information: wavefunction orthogonal band 1209 0.8892
Information: wavefunction orthogonal band 1210 0.8517
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158822318335E+04 -0.10651E+00 -0.13847E+00 2420 0.842E-01 0.644E-01
RMM: 2 -0.158832379251E+04 -0.10061E+00 -0.36786E-01 2912 0.314E-01 0.164E+00
RMM: 3 -0.158840719987E+04 -0.83407E-01 -0.61100E-02 2617 0.138E-01 0.247E+00
RMM: 4 -0.158837141755E+04 0.35782E-01 -0.34673E-02 2517 0.103E-01 0.253E+00
RMM: 5 -0.158835408311E+04 0.17334E-01 -0.16415E-02 2511 0.744E-02 0.152E+00
RMM: 6 -0.158827698350E+04 0.77100E-01 -0.81197E-03 2565 0.488E-02 0.623E-01
RMM: 7 -0.158826681089E+04 0.10173E-01 -0.48232E-03 2526 0.389E-02 0.394E-01
RMM: 8 -0.158827114353E+04 -0.43326E-02 -0.38692E-03 2582 0.319E-02 0.584E-01
RMM: 9 -0.158826208897E+04 0.90546E-02 -0.20168E-03 2506 0.269E-02 0.239E-01
RMM: 10 -0.158826215020E+04 -0.61235E-04 -0.12884E-03 2515 0.224E-02 0.183E-01
RMM: 11 -0.158826192581E+04 0.22439E-03 -0.73376E-04 2479 0.172E-02 0.145E-01
RMM: 12 -0.158826155417E+04 0.37164E-03 -0.34156E-04 2449 0.121E-02 0.780E-02
RMM: 13 -0.158826140251E+04 0.15166E-03 -0.10406E-04 2310 0.690E-03 0.417E-02
RMM: 14 -0.158826137098E+04 0.31527E-04 -0.38299E-05 1693 0.382E-03 0.225E-02
RMM: 15 -0.158826136927E+04 0.17133E-05 -0.15139E-05 1395 0.243E-03
1369 T= 1530. E= -.14732492E+04 F= -.15882614E+04 E0= -.15882554E+04 EK= 0.56748E+02 SP= 0.58E+02 SK= 0.43E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158815218718E+04 0.10918E+00 -0.14616E+00 2420 0.872E-01 0.674E-01
RMM: 2 -0.158830009643E+04 -0.14791E+00 -0.37381E-01 2890 0.324E-01 0.191E+00
RMM: 3 -0.158829329448E+04 0.68019E-02 -0.64954E-02 2643 0.141E-01 0.228E+00
RMM: 4 -0.158838285076E+04 -0.89556E-01 -0.49806E-02 2533 0.119E-01 0.212E+00
RMM: 5 -0.158825529730E+04 0.12755E+00 -0.20902E-02 2466 0.858E-02 0.157E+00
RMM: 6 -0.158820358425E+04 0.51713E-01 -0.77215E-03 2588 0.467E-02 0.750E-01
RMM: 7 -0.158819283315E+04 0.10751E-01 -0.37457E-03 2471 0.380E-02 0.354E-01
RMM: 8 -0.158819684557E+04 -0.40124E-02 -0.30244E-03 2545 0.307E-02 0.414E-01
RMM: 9 -0.158819472177E+04 0.21238E-02 -0.22305E-03 2562 0.248E-02 0.363E-01
RMM: 10 -0.158819158639E+04 0.31354E-02 -0.13653E-03 2521 0.228E-02 0.189E-01
RMM: 11 -0.158819160897E+04 -0.22586E-04 -0.71527E-04 2468 0.175E-02 0.169E-01
RMM: 12 -0.158819115504E+04 0.45394E-03 -0.30903E-04 2426 0.120E-02 0.759E-02
RMM: 13 -0.158819107764E+04 0.77396E-04 -0.89452E-05 2300 0.660E-03 0.328E-02
RMM: 14 -0.158819106412E+04 0.13517E-04 -0.31381E-05 1643 0.332E-03 0.235E-02
RMM: 15 -0.158819105956E+04 0.45620E-05 -0.11801E-05 1372 0.213E-03
1370 T= 1537. E= -.14732419E+04 F= -.15881911E+04 E0= -.15881873E+04 EK= 0.57020E+02 SP= 0.58E+02 SK= 0.35E-01
Information: wavefunction orthogonal band 1207 0.8803
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158793712373E+04 0.25394E+00 -0.15070E+00 2420 0.888E-01 0.657E-01
RMM: 2 -0.158817606344E+04 -0.23894E+00 -0.39839E-01 2893 0.334E-01 0.278E+00
RMM: 3 -0.158801928807E+04 0.15678E+00 -0.66810E-02 2600 0.146E-01 0.144E+00
RMM: 4 -0.158812296256E+04 -0.10367E+00 -0.32609E-02 2580 0.100E-01 0.246E+00
RMM: 5 -0.158805623582E+04 0.66727E-01 -0.15398E-02 2482 0.700E-02 0.153E+00
RMM: 6 -0.158798501965E+04 0.71216E-01 -0.82917E-03 2531 0.515E-02 0.435E-01
RMM: 7 -0.158798332264E+04 0.16970E-02 -0.43466E-03 2558 0.367E-02 0.396E-01
RMM: 8 -0.158798800740E+04 -0.46848E-02 -0.37210E-03 2608 0.297E-02 0.557E-01
RMM: 9 -0.158797888794E+04 0.91195E-02 -0.22634E-03 2552 0.274E-02 0.256E-01
RMM: 10 -0.158797917267E+04 -0.28473E-03 -0.14860E-03 2583 0.215E-02 0.194E-01
RMM: 11 -0.158797811522E+04 0.10575E-02 -0.70063E-04 2488 0.164E-02 0.127E-01
RMM: 12 -0.158797782746E+04 0.28776E-03 -0.27547E-04 2422 0.109E-02 0.731E-02
RMM: 13 -0.158797769510E+04 0.13236E-03 -0.77081E-05 2212 0.587E-03 0.383E-02
RMM: 14 -0.158797767368E+04 0.21424E-04 -0.33754E-05 1671 0.331E-03 0.274E-02
RMM: 15 -0.158797766314E+04 0.10536E-04 -0.12866E-05 1375 0.224E-03 0.138E-02
RMM: 16 -0.158797766282E+04 0.31757E-06 -0.69572E-06 1372 0.170E-03
1371 T= 1540. E= -.14732365E+04 F= -.15879777E+04 E0= -.15879766E+04 EK= 0.57114E+02 SP= 0.58E+02 SK= 0.28E-01
Information: wavefunction orthogonal band 1205 0.8856
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158765442764E+04 0.32324E+00 -0.15347E+00 2420 0.891E-01 0.663E-01
RMM: 2 -0.158775480533E+04 -0.10038E+00 -0.41969E-01 2918 0.336E-01 0.167E+00
RMM: 3 -0.158787002783E+04 -0.11522E+00 -0.66473E-02 2576 0.147E-01 0.256E+00
RMM: 4 -0.158777914125E+04 0.90887E-01 -0.36538E-02 2650 0.975E-02 0.114E+00
RMM: 5 -0.158770990591E+04 0.69235E-01 -0.13497E-02 2486 0.666E-02 0.645E-01
RMM: 6 -0.158776798621E+04 -0.58080E-01 -0.87822E-03 2582 0.460E-02 0.158E+00
RMM: 7 -0.158770242802E+04 0.65558E-01 -0.43056E-03 2502 0.357E-02 0.557E-01
RMM: 8 -0.158770853157E+04 -0.61036E-02 -0.44116E-03 2648 0.335E-02 0.579E-01
RMM: 9 -0.158769908628E+04 0.94453E-02 -0.22882E-03 2534 0.282E-02 0.276E-01
RMM: 10 -0.158769888389E+04 0.20239E-03 -0.14185E-03 2536 0.227E-02 0.185E-01
RMM: 11 -0.158769951067E+04 -0.62677E-03 -0.98876E-04 2538 0.182E-02 0.191E-01
RMM: 12 -0.158769830959E+04 0.12011E-02 -0.49609E-04 2499 0.135E-02 0.791E-02
RMM: 13 -0.158769809164E+04 0.21795E-03 -0.13512E-04 2349 0.789E-03 0.525E-02
RMM: 14 -0.158769806578E+04 0.25858E-04 -0.43921E-05 1807 0.428E-03 0.371E-02
RMM: 15 -0.158769804906E+04 0.16726E-04 -0.19475E-05 1471 0.278E-03 0.242E-02
RMM: 16 -0.158769804540E+04 0.36552E-05 -0.86985E-06 1370 0.189E-03
1372 T= 1539. E= -.14732357E+04 F= -.15876980E+04 E0= -.15876979E+04 EK= 0.57100E+02 SP= 0.57E+02 SK= 0.21E-01
Information: wavefunction orthogonal band 1210 0.8953
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158727749476E+04 0.42055E+00 -0.15484E+00 2421 0.897E-01 0.677E-01
RMM: 2 -0.158743732261E+04 -0.15983E+00 -0.42365E-01 2906 0.337E-01 0.212E+00
RMM: 3 -0.158742383998E+04 0.13483E-01 -0.68556E-02 2605 0.148E-01 0.204E+00
RMM: 4 -0.158744603755E+04 -0.22198E-01 -0.44973E-02 2573 0.112E-01 0.269E+00
RMM: 5 -0.158744742817E+04 -0.13906E-02 -0.22875E-02 2508 0.869E-02 0.206E+00
RMM: 6 -0.158734384904E+04 0.10358E+00 -0.98566E-03 2487 0.568E-02 0.822E-01
RMM: 7 -0.158732494880E+04 0.18900E-01 -0.54238E-03 2536 0.427E-02 0.380E-01
RMM: 8 -0.158733300450E+04 -0.80557E-02 -0.45588E-03 2583 0.337E-02 0.589E-01
RMM: 9 -0.158732285253E+04 0.10152E-01 -0.26703E-03 2537 0.291E-02 0.321E-01
RMM: 10 -0.158732255017E+04 0.30236E-03 -0.15110E-03 2529 0.232E-02 0.237E-01
RMM: 11 -0.158732219925E+04 0.35092E-03 -0.91890E-04 2507 0.181E-02 0.158E-01
RMM: 12 -0.158732165729E+04 0.54196E-03 -0.45889E-04 2476 0.132E-02 0.957E-02
RMM: 13 -0.158732136252E+04 0.29477E-03 -0.15039E-04 2352 0.808E-03 0.488E-02
RMM: 14 -0.158732133554E+04 0.26977E-04 -0.54501E-05 1940 0.470E-03 0.333E-02
RMM: 15 -0.158732132666E+04 0.88877E-05 -0.27136E-05 1617 0.289E-03
1373 T= 1535. E= -.14732424E+04 F= -.15873213E+04 E0= -.15873204E+04 EK= 0.56944E+02 SP= 0.57E+02 SK= 0.15E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158672990902E+04 0.59143E+00 -0.16521E+00 2421 0.926E-01 0.665E-01
RMM: 2 -0.158691774854E+04 -0.18784E+00 -0.44246E-01 2902 0.346E-01 0.243E+00
RMM: 3 -0.158685190843E+04 0.65840E-01 -0.71758E-02 2599 0.151E-01 0.175E+00
RMM: 4 -0.158682810439E+04 0.23804E-01 -0.27862E-02 2701 0.890E-02 0.127E+00
RMM: 5 -0.158683855117E+04 -0.10447E-01 -0.10970E-02 2518 0.578E-02 0.166E+00
RMM: 6 -0.158678779929E+04 0.50752E-01 -0.83034E-03 2578 0.475E-02 0.582E-01
RMM: 7 -0.158677780314E+04 0.99961E-02 -0.39642E-03 2491 0.368E-02 0.418E-01
RMM: 8 -0.158678095145E+04 -0.31483E-02 -0.31229E-03 2570 0.310E-02 0.399E-01
RMM: 9 -0.158678906011E+04 -0.81087E-02 -0.37614E-03 2730 0.290E-02 0.520E-01
RMM: 10 -0.158677622105E+04 0.12839E-01 -0.23980E-03 2634 0.265E-02 0.228E-01
RMM: 11 -0.158677573050E+04 0.49055E-03 -0.96243E-04 2489 0.198E-02 0.156E-01
RMM: 12 -0.158677546734E+04 0.26316E-03 -0.36402E-04 2437 0.128E-02 0.712E-02
RMM: 13 -0.158677536487E+04 0.10247E-03 -0.12208E-04 2344 0.708E-03 0.513E-02
RMM: 14 -0.158677534793E+04 0.16941E-04 -0.48224E-05 1854 0.421E-03 0.377E-02
RMM: 15 -0.158677532620E+04 0.21734E-04 -0.20709E-05 1507 0.281E-03 0.223E-02
RMM: 16 -0.158677532264E+04 0.35593E-05 -0.91283E-06 1371 0.189E-03
1374 T= 1526. E= -.14732311E+04 F= -.15867753E+04 E0= -.15867723E+04 EK= 0.56604E+02 SP= 0.57E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 1206 0.8997
Information: wavefunction orthogonal band 1207 0.8677
Information: wavefunction orthogonal band 1208 0.8815
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158612323761E+04 0.65209E+00 -0.16421E+00 2421 0.935E-01 0.697E-01
RMM: 2 -0.158621486806E+04 -0.91630E-01 -0.40413E-01 2882 0.340E-01 0.146E+00
RMM: 3 -0.158638652496E+04 -0.17166E+00 -0.71927E-02 2616 0.149E-01 0.320E+00
RMM: 4 -0.158627743291E+04 0.10909E+00 -0.45803E-02 2519 0.118E-01 0.196E+00
RMM: 5 -0.158635110441E+04 -0.73671E-01 -0.25494E-02 2499 0.912E-02 0.249E+00
RMM: 6 -0.158618516821E+04 0.16594E+00 -0.11672E-02 2549 0.601E-02 0.835E-01
RMM: 7 -0.158617006137E+04 0.15107E-01 -0.56986E-03 2501 0.448E-02 0.385E-01
RMM: 8 -0.158618293417E+04 -0.12873E-01 -0.48556E-03 2580 0.346E-02 0.708E-01
RMM: 9 -0.158616595603E+04 0.16978E-01 -0.25572E-03 2507 0.299E-02 0.271E-01
RMM: 10 -0.158616582574E+04 0.13030E-03 -0.15421E-03 2510 0.253E-02 0.206E-01
RMM: 11 -0.158616563473E+04 0.19101E-03 -0.91783E-04 2473 0.198E-02 0.178E-01
RMM: 12 -0.158616529711E+04 0.33761E-03 -0.52330E-04 2479 0.145E-02 0.116E-01
RMM: 13 -0.158616504810E+04 0.24901E-03 -0.15938E-04 2338 0.871E-03 0.442E-02
RMM: 14 -0.158616503092E+04 0.17178E-04 -0.54743E-05 1904 0.430E-03 0.280E-02
RMM: 15 -0.158616502684E+04 0.40801E-05 -0.18322E-05 1475 0.258E-03
1375 T= 1514. E= -.14732149E+04 F= -.15861650E+04 E0= -.15861583E+04 EK= 0.56178E+02 SP= 0.57E+02 SK= 0.93E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158563575003E+04 0.52928E+00 -0.15645E+00 2420 0.913E-01 0.686E-01
RMM: 2 -0.158569325531E+04 -0.57505E-01 -0.38789E-01 2895 0.334E-01 0.766E-01
RMM: 3 -0.158615789377E+04 -0.46464E+00 -0.92749E-02 2607 0.160E-01 0.369E+00
RMM: 4 -0.158587869058E+04 0.27920E+00 -0.49372E-02 2489 0.123E-01 0.344E+00
RMM: 5 -0.158572480652E+04 0.15388E+00 -0.27539E-02 2493 0.103E-01 0.138E+00
RMM: 6 -0.158580125873E+04 -0.76452E-01 -0.15958E-02 2557 0.651E-02 0.212E+00
RMM: 7 -0.158567790281E+04 0.12336E+00 -0.10280E-02 2522 0.584E-02 0.405E-01
RMM: 8 -0.158567930097E+04 -0.13982E-02 -0.38878E-03 2477 0.396E-02 0.430E-01
RMM: 9 -0.158568223715E+04 -0.29362E-02 -0.28191E-03 2527 0.290E-02 0.431E-01
RMM: 10 -0.158567866394E+04 0.35732E-02 -0.20534E-03 2569 0.252E-02 0.243E-01
RMM: 11 -0.158567704147E+04 0.16225E-02 -0.12728E-03 2553 0.198E-02 0.176E-01
RMM: 12 -0.158567609212E+04 0.94935E-03 -0.62018E-04 2483 0.156E-02 0.109E-01
RMM: 13 -0.158567585245E+04 0.23967E-03 -0.21542E-04 2410 0.100E-02 0.619E-02
RMM: 14 -0.158567581137E+04 0.41079E-04 -0.78926E-05 2222 0.564E-03 0.440E-02
RMM: 15 -0.158567578568E+04 0.25691E-04 -0.29369E-05 1634 0.343E-03 0.273E-02
RMM: 16 -0.158567577848E+04 0.72044E-05 -0.13267E-05 1373 0.234E-03
1376 T= 1506. E= -.14732061E+04 F= -.15856758E+04 E0= -.15856650E+04 EK= 0.55852E+02 SP= 0.57E+02 SK= 0.83E-02
Information: wavefunction orthogonal band 1210 0.8638
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158538835500E+04 0.28743E+00 -0.15152E+00 2420 0.895E-01 0.658E-01
RMM: 2 -0.158542620276E+04 -0.37848E-01 -0.38000E-01 2912 0.330E-01 0.461E-01
RMM: 3 -0.158642591966E+04 -0.99972E+00 -0.98631E-02 2576 0.167E-01 0.649E+00
RMM: 4 -0.158546398324E+04 0.96194E+00 -0.48085E-02 2454 0.132E-01 0.129E+00
RMM: 5 -0.158546602198E+04 -0.20387E-02 -0.23138E-02 2585 0.880E-02 0.961E-01
RMM: 6 -0.158549709659E+04 -0.31075E-01 -0.98275E-03 2497 0.541E-02 0.171E+00
RMM: 7 -0.158543495205E+04 0.62145E-01 -0.50092E-03 2497 0.400E-02 0.530E-01
RMM: 8 -0.158544317218E+04 -0.82201E-02 -0.49267E-03 2604 0.367E-02 0.642E-01
RMM: 9 -0.158542968054E+04 0.13492E-01 -0.31108E-03 2581 0.303E-02 0.336E-01
RMM: 10 -0.158542899337E+04 0.68717E-03 -0.14895E-03 2509 0.238E-02 0.227E-01
RMM: 11 -0.158542900990E+04 -0.16530E-04 -0.11275E-03 2536 0.204E-02 0.196E-01
RMM: 12 -0.158542831457E+04 0.69532E-03 -0.60516E-04 2497 0.152E-02 0.102E-01
RMM: 13 -0.158542793226E+04 0.38231E-03 -0.20475E-04 2415 0.944E-03 0.566E-02
RMM: 14 -0.158542787682E+04 0.55439E-04 -0.65519E-05 2102 0.534E-03 0.359E-02
RMM: 15 -0.158542786454E+04 0.12290E-04 -0.24717E-05 1563 0.301E-03 0.261E-02
RMM: 16 -0.158542785880E+04 0.57307E-05 -0.97051E-06 1370 0.202E-03
1377 T= 1503. E= -.14732158E+04 F= -.15854279E+04 E0= -.15854147E+04 EK= 0.55744E+02 SP= 0.56E+02 SK= 0.79E-02
Information: wavefunction orthogonal band 1208 0.8701
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158536775568E+04 0.60109E-01 -0.15652E+00 2421 0.910E-01 0.642E-01
RMM: 2 -0.158544945162E+04 -0.81696E-01 -0.37397E-01 2880 0.336E-01 0.134E+00
RMM: 3 -0.158560723423E+04 -0.15778E+00 -0.67043E-02 2631 0.144E-01 0.284E+00
RMM: 4 -0.158551334355E+04 0.93891E-01 -0.41279E-02 2514 0.112E-01 0.202E+00
RMM: 5 -0.158541445584E+04 0.98888E-01 -0.15806E-02 2447 0.790E-02 0.602E-01
RMM: 6 -0.158541618686E+04 -0.17310E-02 -0.79791E-03 2633 0.459E-02 0.594E-01
RMM: 7 -0.158543709983E+04 -0.20913E-01 -0.44132E-03 2511 0.351E-02 0.123E+00
RMM: 8 -0.158542299011E+04 0.14110E-01 -0.40046E-03 2613 0.314E-02 0.786E-01
RMM: 9 -0.158540708496E+04 0.15905E-01 -0.25726E-03 2568 0.314E-02 0.260E-01
RMM: 10 -0.158540725197E+04 -0.16701E-03 -0.17986E-03 2559 0.261E-02 0.248E-01
RMM: 11 -0.158540668818E+04 0.56378E-03 -0.99601E-04 2491 0.203E-02 0.136E-01
RMM: 12 -0.158540629880E+04 0.38938E-03 -0.37727E-04 2426 0.129E-02 0.868E-02
RMM: 13 -0.158540618386E+04 0.11495E-03 -0.12174E-04 2331 0.723E-03 0.508E-02
RMM: 14 -0.158540614238E+04 0.41472E-04 -0.48623E-05 1900 0.419E-03 0.381E-02
RMM: 15 -0.158540612139E+04 0.20996E-04 -0.18950E-05 1442 0.271E-03 0.206E-02
RMM: 16 -0.158540611979E+04 0.15955E-05 -0.97719E-06 1370 0.194E-03
1378 T= 1506. E= -.14732119E+04 F= -.15854061E+04 E0= -.15853914E+04 EK= 0.55872E+02 SP= 0.56E+02 SK= 0.75E-02
Information: wavefunction orthogonal band 1209 0.8767
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158564480914E+04 -0.23869E+00 -0.16139E+00 2421 0.934E-01 0.685E-01
RMM: 2 -0.158568280165E+04 -0.37993E-01 -0.34963E-01 2856 0.341E-01 0.491E-01
RMM: 3 -0.158663145799E+04 -0.94866E+00 -0.10503E-01 2615 0.165E-01 0.516E+00
RMM: 4 -0.158580289663E+04 0.82856E+00 -0.50079E-02 2466 0.130E-01 0.243E+00
RMM: 5 -0.158569160128E+04 0.11130E+00 -0.25603E-02 2496 0.967E-02 0.892E-01
RMM: 6 -0.158570411236E+04 -0.12511E-01 -0.11117E-02 2573 0.591E-02 0.987E-01
RMM: 7 -0.158569617719E+04 0.79352E-02 -0.43597E-03 2549 0.333E-02 0.858E-01
RMM: 8 -0.158568234225E+04 0.13835E-01 -0.30337E-03 2515 0.336E-02 0.382E-01
RMM: 9 -0.158568507392E+04 -0.27317E-02 -0.22408E-03 2537 0.281E-02 0.413E-01
RMM: 10 -0.158568493456E+04 0.13936E-03 -0.23674E-03 2654 0.250E-02 0.376E-01
RMM: 11 -0.158568122550E+04 0.37091E-02 -0.15769E-03 2608 0.225E-02 0.158E-01
RMM: 12 -0.158568067378E+04 0.55172E-03 -0.54738E-04 2455 0.152E-02 0.110E-01
RMM: 13 -0.158568037137E+04 0.30242E-03 -0.18939E-04 2407 0.882E-03 0.635E-02
RMM: 14 -0.158568028993E+04 0.81438E-04 -0.70457E-05 2171 0.551E-03 0.434E-02
RMM: 15 -0.158568027033E+04 0.19596E-04 -0.33924E-05 1687 0.353E-03 0.245E-02
RMM: 16 -0.158568026462E+04 0.57162E-05 -0.17384E-05 1412 0.258E-03
1379 T= 1517. E= -.14732091E+04 F= -.15856803E+04 E0= -.15856619E+04 EK= 0.56290E+02 SP= 0.56E+02 SK= 0.64E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158635692721E+04 -0.67666E+00 -0.17086E+00 2421 0.965E-01 0.717E-01
RMM: 2 -0.158646040726E+04 -0.10348E+00 -0.37956E-01 2864 0.350E-01 0.154E+00
RMM: 3 -0.158661018576E+04 -0.14978E+00 -0.72557E-02 2640 0.149E-01 0.300E+00
RMM: 4 -0.158653403563E+04 0.76150E-01 -0.49766E-02 2484 0.125E-01 0.207E+00
RMM: 5 -0.158641418199E+04 0.11985E+00 -0.19361E-02 2465 0.880E-02 0.116E+00
RMM: 6 -0.158645396403E+04 -0.39782E-01 -0.95142E-03 2606 0.496E-02 0.155E+00
RMM: 7 -0.158641218459E+04 0.41779E-01 -0.73950E-03 2562 0.456E-02 0.617E-01
RMM: 8 -0.158640647729E+04 0.57073E-02 -0.47901E-03 2576 0.372E-02 0.578E-01
RMM: 9 -0.158639625195E+04 0.10225E-01 -0.22519E-03 2485 0.294E-02 0.247E-01
RMM: 10 -0.158639651972E+04 -0.26777E-03 -0.16112E-03 2513 0.256E-02 0.217E-01
RMM: 11 -0.158639678625E+04 -0.26654E-03 -0.10252E-03 2519 0.189E-02 0.176E-01
RMM: 12 -0.158639559284E+04 0.11934E-02 -0.43091E-04 2466 0.129E-02 0.728E-02
RMM: 13 -0.158639543962E+04 0.15322E-03 -0.12702E-04 2343 0.734E-03 0.440E-02
RMM: 14 -0.158639541204E+04 0.27575E-04 -0.53582E-05 1900 0.424E-03 0.267E-02
RMM: 15 -0.158639540313E+04 0.89107E-05 -0.19249E-05 1455 0.276E-03
1380 T= 1540. E= -.14732114E+04 F= -.15863954E+04 E0= -.15863685E+04 EK= 0.57130E+02 SP= 0.56E+02 SK= 0.41E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158755987811E+04 -0.11645E+01 -0.17688E+00 2421 0.980E-01 0.747E-01
RMM: 2 -0.158771745851E+04 -0.15758E+00 -0.41545E-01 2882 0.354E-01 0.206E+00
RMM: 3 -0.158774674593E+04 -0.29287E-01 -0.74788E-02 2634 0.152E-01 0.265E+00
RMM: 4 -0.158782414980E+04 -0.77404E-01 -0.53910E-02 2517 0.128E-01 0.243E+00
RMM: 5 -0.158791564306E+04 -0.91493E-01 -0.33892E-02 2531 0.984E-02 0.357E+00
RMM: 6 -0.158762238020E+04 0.29326E+00 -0.15029E-02 2485 0.728E-02 0.912E-01
RMM: 7 -0.158760859267E+04 0.13788E-01 -0.72806E-03 2514 0.528E-02 0.468E-01
RMM: 8 -0.158761740987E+04 -0.88172E-02 -0.59285E-03 2568 0.393E-02 0.737E-01
RMM: 9 -0.158760323649E+04 0.14173E-01 -0.29362E-03 2495 0.328E-02 0.225E-01
RMM: 10 -0.158760441891E+04 -0.11824E-02 -0.21921E-03 2560 0.274E-02 0.253E-01
RMM: 11 -0.158760381897E+04 0.59994E-03 -0.12061E-03 2513 0.212E-02 0.165E-01
RMM: 12 -0.158760282311E+04 0.99585E-03 -0.49423E-04 2434 0.147E-02 0.100E-01
RMM: 13 -0.158760273099E+04 0.92119E-04 -0.15934E-04 2321 0.862E-03 0.594E-02
RMM: 14 -0.158760267991E+04 0.51079E-04 -0.70089E-05 2125 0.494E-03 0.314E-02
RMM: 15 -0.158760267555E+04 0.43637E-05 -0.27703E-05 1599 0.315E-03
1381 T= 1574. E= -.14732358E+04 F= -.15876027E+04 E0= -.15875644E+04 EK= 0.58404E+02 SP= 0.56E+02 SK= 0.11E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158901840111E+04 -0.14157E+01 -0.18319E+00 2420 0.985E-01 0.764E-01
RMM: 2 -0.158929708092E+04 -0.27868E+00 -0.47216E-01 2886 0.362E-01 0.303E+00
RMM: 3 -0.158915107092E+04 0.14601E+00 -0.79566E-02 2588 0.161E-01 0.200E+00
RMM: 4 -0.158949314883E+04 -0.34208E+00 -0.49512E-02 2575 0.118E-01 0.390E+00
RMM: 5 -0.158910493455E+04 0.38821E+00 -0.20782E-02 2485 0.838E-02 0.131E+00
RMM: 6 -0.158907800762E+04 0.26927E-01 -0.12806E-02 2556 0.642E-02 0.620E-01
RMM: 7 -0.158908018135E+04 -0.21737E-02 -0.57818E-03 2508 0.424E-02 0.583E-01
RMM: 8 -0.158907582685E+04 0.43545E-02 -0.50092E-03 2583 0.360E-02 0.677E-01
RMM: 9 -0.158906747230E+04 0.83545E-02 -0.29928E-03 2518 0.334E-02 0.305E-01
RMM: 10 -0.158906748810E+04 -0.15795E-04 -0.18901E-03 2526 0.265E-02 0.269E-01
RMM: 11 -0.158906630968E+04 0.11784E-02 -0.10164E-03 2469 0.212E-02 0.137E-01
RMM: 12 -0.158906606258E+04 0.24711E-03 -0.42794E-04 2420 0.141E-02 0.877E-02
RMM: 13 -0.158906600885E+04 0.53725E-04 -0.14082E-04 2349 0.779E-03 0.572E-02
RMM: 14 -0.158906591401E+04 0.94840E-04 -0.58900E-05 2022 0.466E-03 0.368E-02
RMM: 15 -0.158906590711E+04 0.69071E-05 -0.27603E-05 1624 0.321E-03
1382 T= 1613. E= -.14732789E+04 F= -.15890659E+04 E0= -.15890192E+04 EK= 0.59845E+02 SP= 0.56E+02 SK= 0.37E-03
Information: wavefunction orthogonal band 1207 0.8830
Information: wavefunction orthogonal band 1208 0.8989
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159027456457E+04 -0.12087E+01 -0.18343E+00 2420 0.996E-01 0.833E-01
RMM: 2 -0.159058753209E+04 -0.31297E+00 -0.46524E-01 2884 0.364E-01 0.322E+00
RMM: 3 -0.159044284239E+04 0.14469E+00 -0.84626E-02 2580 0.165E-01 0.236E+00
RMM: 4 -0.159076517407E+04 -0.32233E+00 -0.56739E-02 2536 0.129E-01 0.382E+00
RMM: 5 -0.159040248057E+04 0.36269E+00 -0.27558E-02 2506 0.937E-02 0.210E+00
RMM: 6 -0.159034019562E+04 0.62285E-01 -0.17356E-02 2528 0.772E-02 0.730E-01
RMM: 7 -0.159033159866E+04 0.85970E-02 -0.64316E-03 2486 0.467E-02 0.623E-01
RMM: 8 -0.159034031676E+04 -0.87181E-02 -0.72388E-03 2645 0.404E-02 0.639E-01
RMM: 9 -0.159032328163E+04 0.17035E-01 -0.38008E-03 2569 0.320E-02 0.294E-01
RMM: 10 -0.159032176732E+04 0.15143E-02 -0.18170E-03 2495 0.265E-02 0.235E-01
RMM: 11 -0.159032164984E+04 0.11748E-03 -0.10236E-03 2471 0.207E-02 0.206E-01
RMM: 12 -0.159032100831E+04 0.64153E-03 -0.50352E-04 2444 0.151E-02 0.103E-01
RMM: 13 -0.159032093099E+04 0.77311E-04 -0.18478E-04 2360 0.930E-03 0.741E-02
RMM: 14 -0.159032084080E+04 0.90191E-04 -0.75921E-05 2213 0.552E-03 0.455E-02
RMM: 15 -0.159032082007E+04 0.20729E-04 -0.34828E-05 1676 0.364E-03 0.279E-02
RMM: 16 -0.159032081686E+04 0.32162E-05 -0.18999E-05 1455 0.261E-03
1383 T= 1644. E= -.14733163E+04 F= -.15903208E+04 E0= -.15902727E+04 EK= 0.60971E+02 SP= 0.56E+02 SK= 0.81E-02
Information: wavefunction orthogonal band 1210 0.8932
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159090549472E+04 -0.58467E+00 -0.19094E+00 2420 0.103E+00 0.830E-01
RMM: 2 -0.159118637396E+04 -0.28088E+00 -0.45620E-01 2875 0.370E-01 0.266E+00
RMM: 3 -0.159109652717E+04 0.89847E-01 -0.81517E-02 2599 0.161E-01 0.264E+00
RMM: 4 -0.159127535174E+04 -0.17882E+00 -0.86966E-02 2555 0.149E-01 0.298E+00
RMM: 5 -0.159118365912E+04 0.91693E-01 -0.38731E-02 2493 0.112E-01 0.294E+00
RMM: 6 -0.159096406354E+04 0.21960E+00 -0.12201E-02 2459 0.656E-02 0.902E-01
RMM: 7 -0.159096314785E+04 0.91570E-03 -0.10572E-02 2574 0.548E-02 0.610E-01
RMM: 8 -0.159095981124E+04 0.33366E-02 -0.63477E-03 2562 0.414E-02 0.578E-01
RMM: 9 -0.159095239498E+04 0.74163E-02 -0.30500E-03 2488 0.328E-02 0.299E-01
RMM: 10 -0.159095185986E+04 0.53512E-03 -0.18771E-03 2488 0.275E-02 0.259E-01
RMM: 11 -0.159095141851E+04 0.44134E-03 -0.11200E-03 2460 0.223E-02 0.163E-01
RMM: 12 -0.159095106947E+04 0.34904E-03 -0.47992E-04 2422 0.153E-02 0.920E-02
RMM: 13 -0.159095102705E+04 0.42420E-04 -0.18332E-04 2360 0.881E-03 0.817E-02
RMM: 14 -0.159095093470E+04 0.92349E-04 -0.77785E-05 2238 0.570E-03 0.389E-02
RMM: 15 -0.159095091456E+04 0.20141E-04 -0.43802E-05 1796 0.385E-03 0.262E-02
RMM: 16 -0.159095091282E+04 0.17406E-05 -0.20949E-05 1486 0.275E-03
1384 T= 1654. E= -.14733244E+04 F= -.15909509E+04 E0= -.15909078E+04 EK= 0.61356E+02 SP= 0.56E+02 SK= 0.30E-01
Information: wavefunction orthogonal band 1202 0.8920
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159083616015E+04 0.11475E+00 -0.19599E+00 2420 0.105E+00 0.803E-01
RMM: 2 -0.159092136529E+04 -0.85205E-01 -0.43096E-01 2867 0.368E-01 0.115E+00
RMM: 3 -0.159143927410E+04 -0.51791E+00 -0.95904E-02 2576 0.169E-01 0.476E+00
RMM: 4 -0.159122240393E+04 0.21687E+00 -0.65607E-02 2494 0.145E-01 0.302E+00
RMM: 5 -0.159120732605E+04 0.15078E-01 -0.35242E-02 2490 0.108E-01 0.367E+00
RMM: 6 -0.159088940773E+04 0.31792E+00 -0.17849E-02 2480 0.791E-02 0.639E-01
RMM: 7 -0.159088936611E+04 0.41619E-04 -0.88900E-03 2555 0.554E-02 0.558E-01
RMM: 8 -0.159089686743E+04 -0.75013E-02 -0.61187E-03 2531 0.412E-02 0.754E-01
RMM: 9 -0.159088227178E+04 0.14596E-01 -0.31084E-03 2495 0.332E-02 0.312E-01
RMM: 10 -0.159088212817E+04 0.14361E-03 -0.18519E-03 2482 0.276E-02 0.246E-01
RMM: 11 -0.159088206016E+04 0.68011E-04 -0.11926E-03 2471 0.228E-02 0.228E-01
RMM: 12 -0.159088158480E+04 0.47536E-03 -0.61073E-04 2441 0.170E-02 0.115E-01
RMM: 13 -0.159088147249E+04 0.11230E-03 -0.22808E-04 2352 0.102E-02 0.781E-02
RMM: 14 -0.159088142402E+04 0.48472E-04 -0.87229E-05 2304 0.585E-03 0.425E-02
RMM: 15 -0.159088140565E+04 0.18369E-04 -0.37576E-05 1688 0.374E-03 0.239E-02
RMM: 16 -0.159088140341E+04 0.22409E-05 -0.17795E-05 1422 0.266E-03
1385 T= 1642. E= -.14732970E+04 F= -.15908814E+04 E0= -.15908490E+04 EK= 0.60924E+02 SP= 0.57E+02 SK= 0.65E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159036387496E+04 0.51753E+00 -0.19333E+00 2420 0.104E+00 0.785E-01
RMM: 2 -0.159048247433E+04 -0.11860E+00 -0.44994E-01 2857 0.368E-01 0.167E+00
RMM: 3 -0.159071857375E+04 -0.23610E+00 -0.84816E-02 2614 0.162E-01 0.351E+00
RMM: 4 -0.159054124615E+04 0.17733E+00 -0.48581E-02 2507 0.125E-01 0.201E+00
RMM: 5 -0.159049022612E+04 0.51020E-01 -0.21188E-02 2484 0.848E-02 0.167E+00
RMM: 6 -0.159042850104E+04 0.61725E-01 -0.86025E-03 2504 0.513E-02 0.114E+00
RMM: 7 -0.159041486571E+04 0.13635E-01 -0.52569E-03 2499 0.448E-02 0.497E-01
RMM: 8 -0.159042240501E+04 -0.75393E-02 -0.49151E-03 2612 0.355E-02 0.598E-01
RMM: 9 -0.159041294603E+04 0.94590E-02 -0.30264E-03 2561 0.296E-02 0.333E-01
RMM: 10 -0.159041206254E+04 0.88349E-03 -0.19227E-03 2557 0.261E-02 0.258E-01
RMM: 11 -0.159041163986E+04 0.42268E-03 -0.12630E-03 2526 0.227E-02 0.164E-01
RMM: 12 -0.159041130563E+04 0.33423E-03 -0.54380E-04 2448 0.156E-02 0.109E-01
RMM: 13 -0.159041122729E+04 0.78348E-04 -0.19404E-04 2350 0.932E-03 0.850E-02
RMM: 14 -0.159041114175E+04 0.85534E-04 -0.72745E-05 2206 0.563E-03 0.441E-02
RMM: 15 -0.159041112058E+04 0.21172E-04 -0.32510E-05 1664 0.355E-03 0.302E-02
RMM: 16 -0.159041111337E+04 0.72159E-05 -0.18162E-05 1415 0.266E-03
1386 T= 1616. E= -.14732616E+04 F= -.15904111E+04 E0= -.15903924E+04 EK= 0.59961E+02 SP= 0.57E+02 SK= 0.11E+00
Information: wavefunction orthogonal band 1207 0.8797
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158990058430E+04 0.51054E+00 -0.18606E+00 2420 0.101E+00 0.742E-01
RMM: 2 -0.159001664208E+04 -0.11606E+00 -0.46028E-01 2862 0.365E-01 0.178E+00
RMM: 3 -0.159025051927E+04 -0.23388E+00 -0.84548E-02 2561 0.164E-01 0.342E+00
RMM: 4 -0.159023004235E+04 0.20477E-01 -0.78935E-02 2620 0.133E-01 0.266E+00
RMM: 5 -0.159002111798E+04 0.20892E+00 -0.30613E-02 2470 0.102E-01 0.162E+00
RMM: 6 -0.159001838228E+04 0.27357E-02 -0.13820E-02 2510 0.622E-02 0.179E+00
RMM: 7 -0.158995443232E+04 0.63950E-01 -0.10497E-02 2578 0.547E-02 0.454E-01
RMM: 8 -0.158996226658E+04 -0.78343E-02 -0.71285E-03 2607 0.411E-02 0.653E-01
RMM: 9 -0.158994898731E+04 0.13279E-01 -0.33469E-03 2500 0.330E-02 0.256E-01
RMM: 10 -0.158994912746E+04 -0.14016E-03 -0.19001E-03 2510 0.262E-02 0.215E-01
RMM: 11 -0.158994898011E+04 0.14735E-03 -0.99360E-04 2472 0.205E-02 0.180E-01
RMM: 12 -0.158994843970E+04 0.54042E-03 -0.51878E-04 2466 0.147E-02 0.115E-01
RMM: 13 -0.158994819985E+04 0.23985E-03 -0.19742E-04 2381 0.957E-03 0.585E-02
RMM: 14 -0.158994815842E+04 0.41435E-04 -0.72251E-05 2162 0.559E-03 0.378E-02
RMM: 15 -0.158994814453E+04 0.13891E-04 -0.33548E-05 1665 0.341E-03 0.268E-02
RMM: 16 -0.158994813791E+04 0.66176E-05 -0.15470E-05 1389 0.241E-03
1387 T= 1587. E= -.14732386E+04 F= -.15899481E+04 E0= -.15899416E+04 EK= 0.58889E+02 SP= 0.58E+02 SK= 0.15E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158973420328E+04 0.21394E+00 -0.18565E+00 2420 0.100E+00 0.716E-01
RMM: 2 -0.158992966076E+04 -0.19546E+00 -0.48249E-01 2889 0.364E-01 0.248E+00
RMM: 3 -0.158986851761E+04 0.61143E-01 -0.77906E-02 2568 0.160E-01 0.210E+00
RMM: 4 -0.159005859763E+04 -0.19008E+00 -0.50855E-02 2638 0.112E-01 0.212E+00
RMM: 5 -0.158991068625E+04 0.14791E+00 -0.20488E-02 2493 0.779E-02 0.237E+00
RMM: 6 -0.158978656210E+04 0.12412E+00 -0.12875E-02 2528 0.632E-02 0.444E-01
RMM: 7 -0.158978995651E+04 -0.33944E-02 -0.71254E-03 2590 0.458E-02 0.530E-01
RMM: 8 -0.158979475075E+04 -0.47942E-02 -0.46368E-03 2542 0.361E-02 0.547E-01
RMM: 9 -0.158978667350E+04 0.80773E-02 -0.27655E-03 2525 0.297E-02 0.365E-01
RMM: 10 -0.158978461555E+04 0.20579E-02 -0.15520E-03 2485 0.250E-02 0.214E-01
RMM: 11 -0.158978425534E+04 0.36022E-03 -0.82877E-04 2454 0.193E-02 0.135E-01
RMM: 12 -0.158978412308E+04 0.13226E-03 -0.32237E-04 2406 0.124E-02 0.845E-02
RMM: 13 -0.158978400380E+04 0.11928E-03 -0.10589E-04 2310 0.685E-03 0.442E-02
RMM: 14 -0.158978399185E+04 0.11947E-04 -0.44033E-05 1778 0.382E-03 0.325E-02
RMM: 15 -0.158978398184E+04 0.10010E-04 -0.22141E-05 1514 0.264E-03 0.221E-02
RMM: 16 -0.158978397153E+04 0.10315E-04 -0.97863E-06 1373 0.192E-03 0.146E-02
RMM: 17 -0.158978396904E+04 0.24909E-05 -0.50252E-06 1357 0.140E-03
1388 T= 1564. E= -.14732290E+04 F= -.15897840E+04 E0= -.15897837E+04 EK= 0.58028E+02 SP= 0.58E+02 SK= 0.18E+00
Information: wavefunction orthogonal band 1209 0.8886
Information: wavefunction orthogonal band 1210 0.8851
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158995237661E+04 -0.16841E+00 -0.17928E+00 2420 0.994E-01 0.739E-01
RMM: 2 -0.159001978016E+04 -0.67404E-01 -0.45130E-01 2901 0.351E-01 0.791E-01
RMM: 3 -0.159065870368E+04 -0.63892E+00 -0.97591E-02 2595 0.167E-01 0.507E+00
RMM: 4 -0.159022000788E+04 0.43870E+00 -0.61699E-02 2474 0.143E-01 0.233E+00
RMM: 5 -0.159011946173E+04 0.10055E+00 -0.27839E-02 2484 0.100E-01 0.223E+00
RMM: 6 -0.159000651668E+04 0.11295E+00 -0.10376E-02 2560 0.561E-02 0.645E-01
RMM: 7 -0.159000769606E+04 -0.11794E-02 -0.62160E-03 2502 0.470E-02 0.498E-01
RMM: 8 -0.159001172631E+04 -0.40303E-02 -0.46545E-03 2559 0.352E-02 0.599E-01
RMM: 9 -0.159000139068E+04 0.10336E-01 -0.25206E-03 2512 0.290E-02 0.324E-01
RMM: 10 -0.159000076200E+04 0.62869E-03 -0.17286E-03 2510 0.262E-02 0.234E-01
RMM: 11 -0.159000049891E+04 0.26308E-03 -0.97686E-04 2451 0.212E-02 0.155E-01
RMM: 12 -0.159000018854E+04 0.31037E-03 -0.40362E-04 2420 0.139E-02 0.928E-02
RMM: 13 -0.159000008540E+04 0.10314E-03 -0.14244E-04 2337 0.774E-03 0.539E-02
RMM: 14 -0.159000005983E+04 0.25569E-04 -0.57867E-05 2007 0.457E-03 0.326E-02
RMM: 15 -0.159000005321E+04 0.66244E-05 -0.32341E-05 1666 0.322E-03
1389 T= 1549. E= -.14732408E+04 F= -.15900001E+04 E0= -.15899988E+04 EK= 0.57474E+02 SP= 0.59E+02 SK= 0.21E+00
Information: wavefunction orthogonal band 1207 0.8823
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159038747084E+04 -0.38741E+00 -0.16168E+00 2420 0.943E-01 0.722E-01
RMM: 2 -0.159052656575E+04 -0.13909E+00 -0.40196E-01 2899 0.334E-01 0.183E+00
RMM: 3 -0.159060309404E+04 -0.76528E-01 -0.73640E-02 2618 0.150E-01 0.268E+00
RMM: 4 -0.159057128433E+04 0.31810E-01 -0.55151E-02 2509 0.126E-01 0.234E+00
RMM: 5 -0.159051764873E+04 0.53636E-01 -0.24736E-02 2491 0.945E-02 0.208E+00
RMM: 6 -0.159046003430E+04 0.57614E-01 -0.10076E-02 2502 0.561E-02 0.103E+00
RMM: 7 -0.159043674377E+04 0.23291E-01 -0.64086E-03 2513 0.468E-02 0.461E-01
RMM: 8 -0.159044442149E+04 -0.76777E-02 -0.49825E-03 2600 0.343E-02 0.552E-01
RMM: 9 -0.159043110514E+04 0.13316E-01 -0.31852E-03 2579 0.295E-02 0.302E-01
RMM: 10 -0.159043052278E+04 0.58235E-03 -0.15003E-03 2494 0.245E-02 0.261E-01
RMM: 11 -0.159043005297E+04 0.46981E-03 -0.85216E-04 2458 0.196E-02 0.152E-01
RMM: 12 -0.159042981496E+04 0.23801E-03 -0.41093E-04 2447 0.135E-02 0.112E-01
RMM: 13 -0.159042964867E+04 0.16629E-03 -0.15356E-04 2327 0.846E-03 0.636E-02
RMM: 14 -0.159042961654E+04 0.32127E-04 -0.64914E-05 2099 0.498E-03 0.396E-02
RMM: 15 -0.159042959484E+04 0.21699E-04 -0.28634E-05 1621 0.334E-03 0.188E-02
RMM: 16 -0.159042959312E+04 0.17196E-05 -0.15184E-05 1390 0.236E-03
1390 T= 1539. E= -.14732519E+04 F= -.15904296E+04 E0= -.15904222E+04 EK= 0.57094E+02 SP= 0.60E+02 SK= 0.23E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159078070556E+04 -0.35111E+00 -0.15048E+00 2420 0.905E-01 0.696E-01
RMM: 2 -0.159085244300E+04 -0.71737E-01 -0.37808E-01 2888 0.324E-01 0.762E-01
RMM: 3 -0.159136943847E+04 -0.51700E+00 -0.85306E-02 2586 0.154E-01 0.455E+00
RMM: 4 -0.159102217606E+04 0.34726E+00 -0.63071E-02 2512 0.137E-01 0.242E+00
RMM: 5 -0.159083750498E+04 0.18467E+00 -0.26085E-02 2465 0.101E-01 0.798E-01
RMM: 6 -0.159083186875E+04 0.56362E-02 -0.10570E-02 2573 0.569E-02 0.686E-01
RMM: 7 -0.159083480130E+04 -0.29326E-02 -0.43157E-03 2622 0.311E-02 0.887E-01
RMM: 8 -0.159082791154E+04 0.68898E-02 -0.44859E-03 2611 0.355E-02 0.551E-01
RMM: 9 -0.159082117683E+04 0.67347E-02 -0.28362E-03 2585 0.287E-02 0.346E-01
RMM: 10 -0.159081923111E+04 0.19457E-02 -0.16643E-03 2546 0.243E-02 0.218E-01
RMM: 11 -0.159081961855E+04 -0.38744E-03 -0.12476E-03 2548 0.218E-02 0.249E-01
RMM: 12 -0.159081868751E+04 0.93104E-03 -0.64716E-04 2482 0.168E-02 0.127E-01
RMM: 13 -0.159081846615E+04 0.22136E-03 -0.23108E-04 2379 0.104E-02 0.584E-02
RMM: 14 -0.159081842764E+04 0.38517E-04 -0.64344E-05 2129 0.551E-03 0.326E-02
RMM: 15 -0.159081841962E+04 0.80148E-05 -0.24432E-05 1539 0.302E-03
1391 T= 1527. E= -.14732656E+04 F= -.15908184E+04 E0= -.15908036E+04 EK= 0.56639E+02 SP= 0.61E+02 SK= 0.25E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159093232162E+04 -0.11389E+00 -0.14737E+00 2420 0.887E-01 0.668E-01
RMM: 2 -0.159100156114E+04 -0.69240E-01 -0.37478E-01 2905 0.323E-01 0.104E+00
RMM: 3 -0.159134408292E+04 -0.34252E+00 -0.73609E-02 2572 0.149E-01 0.411E+00
RMM: 4 -0.159113023633E+04 0.21385E+00 -0.50743E-02 2496 0.125E-01 0.196E+00
RMM: 5 -0.159103664157E+04 0.93595E-01 -0.20675E-02 2485 0.859E-02 0.154E+00
RMM: 6 -0.159099767566E+04 0.38966E-01 -0.92978E-03 2565 0.508E-02 0.115E+00
RMM: 7 -0.159097251231E+04 0.25163E-01 -0.59560E-03 2519 0.451E-02 0.351E-01
RMM: 8 -0.159097312786E+04 -0.61555E-03 -0.24297E-03 2461 0.305E-02 0.321E-01
RMM: 9 -0.159097488157E+04 -0.17537E-02 -0.21321E-03 2589 0.245E-02 0.364E-01
RMM: 10 -0.159097397999E+04 0.90158E-03 -0.18742E-03 2631 0.222E-02 0.325E-01
RMM: 11 -0.159097120270E+04 0.27773E-02 -0.10937E-03 2534 0.207E-02 0.156E-01
RMM: 12 -0.159097104852E+04 0.15418E-03 -0.50086E-04 2462 0.144E-02 0.137E-01
RMM: 13 -0.159097073894E+04 0.30958E-03 -0.16521E-04 2329 0.882E-03 0.614E-02
RMM: 14 -0.159097070736E+04 0.31582E-04 -0.52387E-05 1978 0.472E-03 0.355E-02
RMM: 15 -0.159097069486E+04 0.12496E-04 -0.21920E-05 1512 0.294E-03 0.202E-02
RMM: 16 -0.159097069982E+04 -0.49574E-05 -0.12032E-05 1390 0.209E-03
1392 T= 1508. E= -.14732599E+04 F= -.15909707E+04 E0= -.15909502E+04 EK= 0.55951E+02 SP= 0.62E+02 SK= 0.26E+00
Information: wavefunction orthogonal band 1210 0.8859
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159088259379E+04 0.88101E-01 -0.14511E+00 2420 0.872E-01 0.632E-01
RMM: 2 -0.159097101717E+04 -0.88423E-01 -0.37863E-01 2894 0.324E-01 0.118E+00
RMM: 3 -0.159112399886E+04 -0.15298E+00 -0.65076E-02 2626 0.141E-01 0.291E+00
RMM: 4 -0.159107044057E+04 0.53558E-01 -0.50282E-02 2516 0.118E-01 0.188E+00
RMM: 5 -0.159093855542E+04 0.13189E+00 -0.18205E-02 2447 0.852E-02 0.995E-01
RMM: 6 -0.159099337031E+04 -0.54815E-01 -0.10069E-02 2534 0.522E-02 0.180E+00
RMM: 7 -0.159092969655E+04 0.63674E-01 -0.55297E-03 2509 0.409E-02 0.481E-01
RMM: 8 -0.159092958779E+04 0.10876E-03 -0.42163E-03 2587 0.338E-02 0.465E-01
RMM: 9 -0.159092232425E+04 0.72635E-02 -0.18883E-03 2474 0.263E-02 0.249E-01
RMM: 10 -0.159092206244E+04 0.26181E-03 -0.11769E-03 2491 0.221E-02 0.203E-01
RMM: 11 -0.159092188595E+04 0.17649E-03 -0.75625E-04 2475 0.180E-02 0.169E-01
RMM: 12 -0.159092168091E+04 0.20504E-03 -0.37843E-04 2442 0.132E-02 0.114E-01
RMM: 13 -0.159092155762E+04 0.12329E-03 -0.15314E-04 2314 0.837E-03 0.562E-02
RMM: 14 -0.159092153186E+04 0.25754E-04 -0.59600E-05 2022 0.481E-03 0.339E-02
RMM: 15 -0.159092152179E+04 0.10076E-04 -0.23603E-05 1565 0.298E-03 0.223E-02
RMM: 16 -0.159092151840E+04 0.33858E-05 -0.10377E-05 1372 0.200E-03
1393 T= 1485. E= -.14732456E+04 F= -.15909215E+04 E0= -.15908998E+04 EK= 0.55074E+02 SP= 0.62E+02 SK= 0.25E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159080145047E+04 0.12007E+00 -0.14321E+00 2421 0.857E-01 0.619E-01
RMM: 2 -0.159087933300E+04 -0.77883E-01 -0.37965E-01 2903 0.323E-01 0.100E+00
RMM: 3 -0.159107211837E+04 -0.19279E+00 -0.65689E-02 2620 0.140E-01 0.325E+00
RMM: 4 -0.159096984756E+04 0.10227E+00 -0.46151E-02 2515 0.117E-01 0.177E+00
RMM: 5 -0.159089186293E+04 0.77985E-01 -0.18964E-02 2455 0.851E-02 0.167E+00
RMM: 6 -0.159087686127E+04 0.15002E-01 -0.85869E-03 2538 0.493E-02 0.106E+00
RMM: 7 -0.159085256080E+04 0.24300E-01 -0.56660E-03 2532 0.414E-02 0.539E-01
RMM: 8 -0.159084433985E+04 0.82210E-02 -0.36288E-03 2568 0.319E-02 0.424E-01
RMM: 9 -0.159084187172E+04 0.24681E-02 -0.19881E-03 2494 0.273E-02 0.283E-01
RMM: 10 -0.159084102509E+04 0.84663E-03 -0.11542E-03 2480 0.225E-02 0.191E-01
RMM: 11 -0.159084094971E+04 0.75380E-04 -0.74499E-04 2472 0.180E-02 0.196E-01
RMM: 12 -0.159084059262E+04 0.35708E-03 -0.36710E-04 2442 0.131E-02 0.101E-01
RMM: 13 -0.159084049064E+04 0.10198E-03 -0.14102E-04 2310 0.811E-03 0.491E-02
RMM: 14 -0.159084046394E+04 0.26698E-04 -0.48367E-05 1860 0.433E-03 0.272E-02
RMM: 15 -0.159084045550E+04 0.84431E-05 -0.17447E-05 1437 0.254E-03
1394 T= 1461. E= -.14732260E+04 F= -.15908405E+04 E0= -.15908222E+04 EK= 0.54198E+02 SP= 0.63E+02 SK= 0.24E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159093829582E+04 -0.97832E-01 -0.14103E+00 2420 0.841E-01 0.584E-01
RMM: 2 -0.159101570574E+04 -0.77410E-01 -0.38167E-01 2923 0.319E-01 0.115E+00
RMM: 3 -0.159113270498E+04 -0.11700E+00 -0.60515E-02 2635 0.136E-01 0.271E+00
RMM: 4 -0.159110490674E+04 0.27798E-01 -0.42277E-02 2562 0.108E-01 0.154E+00
RMM: 5 -0.159099017373E+04 0.11473E+00 -0.15781E-02 2459 0.757E-02 0.869E-01
RMM: 6 -0.159104925241E+04 -0.59079E-01 -0.96870E-03 2564 0.496E-02 0.163E+00
RMM: 7 -0.159098183005E+04 0.67422E-01 -0.48628E-03 2489 0.392E-02 0.388E-01
RMM: 8 -0.159099116768E+04 -0.93376E-02 -0.43568E-03 2592 0.343E-02 0.597E-01
RMM: 9 -0.159097889402E+04 0.12274E-01 -0.24800E-03 2543 0.281E-02 0.236E-01
RMM: 10 -0.159097857413E+04 0.31989E-03 -0.13122E-03 2494 0.232E-02 0.175E-01
RMM: 11 -0.159097840920E+04 0.16494E-03 -0.71981E-04 2472 0.173E-02 0.168E-01
RMM: 12 -0.159097794502E+04 0.46418E-03 -0.33092E-04 2442 0.122E-02 0.849E-02
RMM: 13 -0.159097784154E+04 0.10348E-03 -0.10648E-04 2303 0.698E-03 0.440E-02
RMM: 14 -0.159097783065E+04 0.10887E-04 -0.38407E-05 1717 0.384E-03 0.277E-02
RMM: 15 -0.159097782434E+04 0.63101E-05 -0.15299E-05 1402 0.240E-03
1395 T= 1444. E= -.14732066E+04 F= -.15909778E+04 E0= -.15909662E+04 EK= 0.53586E+02 SP= 0.64E+02 SK= 0.22E+00
Information: wavefunction orthogonal band 1207 0.8999
Information: wavefunction orthogonal band 1209 0.8919
Information: wavefunction orthogonal band 1210 0.8979
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159151904912E+04 -0.54122E+00 -0.12886E+00 2420 0.809E-01 0.579E-01
RMM: 2 -0.159161182652E+04 -0.92777E-01 -0.34702E-01 2921 0.305E-01 0.148E+00
RMM: 3 -0.159164393854E+04 -0.32112E-01 -0.53644E-02 2629 0.130E-01 0.190E+00
RMM: 4 -0.159160544832E+04 0.38490E-01 -0.21651E-02 2526 0.863E-02 0.104E+00
RMM: 5 -0.159164097618E+04 -0.35528E-01 -0.11908E-02 2547 0.579E-02 0.197E+00
RMM: 6 -0.159156010997E+04 0.80866E-01 -0.64124E-03 2511 0.455E-02 0.605E-01
RMM: 7 -0.159155775142E+04 0.23585E-02 -0.34179E-03 2502 0.363E-02 0.382E-01
RMM: 8 -0.159156619891E+04 -0.84475E-02 -0.35909E-03 2639 0.300E-02 0.502E-01
RMM: 9 -0.159155599691E+04 0.10202E-01 -0.22909E-03 2609 0.251E-02 0.224E-01
RMM: 10 -0.159155509730E+04 0.89961E-03 -0.10337E-03 2486 0.204E-02 0.168E-01
RMM: 11 -0.159155490884E+04 0.18846E-03 -0.51284E-04 2442 0.150E-02 0.131E-01
RMM: 12 -0.159155473734E+04 0.17150E-03 -0.19833E-04 2339 0.979E-03 0.672E-02
RMM: 13 -0.159155469405E+04 0.43289E-04 -0.67809E-05 2180 0.540E-03 0.421E-02
RMM: 14 -0.159155467641E+04 0.17646E-04 -0.26243E-05 1591 0.326E-03 0.198E-02
RMM: 15 -0.159155467461E+04 0.17988E-05 -0.97843E-06 1372 0.198E-03
1396 T= 1441. E= -.14732073E+04 F= -.15915547E+04 E0= -.15915494E+04 EK= 0.53447E+02 SP= 0.65E+02 SK= 0.19E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159250387779E+04 -0.94920E+00 -0.12358E+00 2420 0.786E-01 0.581E-01
RMM: 2 -0.159254617811E+04 -0.42300E-01 -0.33607E-01 2922 0.298E-01 0.711E-01
RMM: 3 -0.159296411275E+04 -0.41793E+00 -0.67188E-02 2566 0.143E-01 0.442E+00
RMM: 4 -0.159264585310E+04 0.31826E+00 -0.42913E-02 2483 0.116E-01 0.190E+00
RMM: 5 -0.159254620319E+04 0.99650E-01 -0.14627E-02 2449 0.796E-02 0.610E-01
RMM: 6 -0.159256845845E+04 -0.22255E-01 -0.81547E-03 2621 0.461E-02 0.100E+00
RMM: 7 -0.159254765902E+04 0.20799E-01 -0.33663E-03 2523 0.298E-02 0.538E-01
RMM: 8 -0.159255190403E+04 -0.42450E-02 -0.42691E-03 2699 0.313E-02 0.533E-01
RMM: 9 -0.159253964613E+04 0.12258E-01 -0.22922E-03 2589 0.260E-02 0.212E-01
RMM: 10 -0.159253936601E+04 0.28012E-03 -0.99911E-04 2485 0.201E-02 0.184E-01
RMM: 11 -0.159253952358E+04 -0.15757E-03 -0.66313E-04 2490 0.163E-02 0.155E-01
RMM: 12 -0.159253901334E+04 0.51024E-03 -0.34248E-04 2464 0.120E-02 0.798E-02
RMM: 13 -0.159253888553E+04 0.12781E-03 -0.10494E-04 2303 0.698E-03 0.455E-02
RMM: 14 -0.159253886188E+04 0.23652E-04 -0.35158E-05 1702 0.374E-03 0.283E-02
RMM: 15 -0.159253885942E+04 0.24585E-05 -0.13033E-05 1378 0.225E-03
1397 T= 1449. E= -.14732305E+04 F= -.15925389E+04 E0= -.15925370E+04 EK= 0.53745E+02 SP= 0.65E+02 SK= 0.16E+00
Information: wavefunction orthogonal band 1209 0.8826
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159362443357E+04 -0.10856E+01 -0.12324E+00 2420 0.787E-01 0.564E-01
RMM: 2 -0.159377367246E+04 -0.14924E+00 -0.33586E-01 2899 0.300E-01 0.183E+00
RMM: 3 -0.159372413207E+04 0.49540E-01 -0.53870E-02 2626 0.130E-01 0.175E+00
RMM: 4 -0.159377340984E+04 -0.49278E-01 -0.42695E-02 2573 0.105E-01 0.180E+00
RMM: 5 -0.159371276554E+04 0.60644E-01 -0.15180E-02 2446 0.743E-02 0.151E+00
RMM: 6 -0.159366504342E+04 0.47722E-01 -0.51573E-03 2513 0.407E-02 0.611E-01
RMM: 7 -0.159365998771E+04 0.50557E-02 -0.44103E-03 2561 0.368E-02 0.307E-01
RMM: 8 -0.159367294538E+04 -0.12958E-01 -0.40101E-03 2669 0.301E-02 0.582E-01
RMM: 9 -0.159365899736E+04 0.13948E-01 -0.23403E-03 2573 0.262E-02 0.209E-01
RMM: 10 -0.159365856214E+04 0.43522E-03 -0.12031E-03 2532 0.205E-02 0.154E-01
RMM: 11 -0.159365828262E+04 0.27952E-03 -0.57257E-04 2462 0.155E-02 0.135E-01
RMM: 12 -0.159365808468E+04 0.19794E-03 -0.23491E-04 2392 0.102E-02 0.620E-02
RMM: 13 -0.159365798592E+04 0.98766E-04 -0.73306E-05 2171 0.546E-03 0.375E-02
RMM: 14 -0.159365796853E+04 0.17383E-04 -0.30962E-05 1649 0.333E-03 0.237E-02
RMM: 15 -0.159365796361E+04 0.49269E-05 -0.13809E-05 1377 0.232E-03
1398 T= 1462. E= -.14732457E+04 F= -.15936580E+04 E0= -.15936554E+04 EK= 0.54226E+02 SP= 0.66E+02 SK= 0.14E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159464225994E+04 -0.98429E+00 -0.12934E+00 2420 0.804E-01 0.560E-01
RMM: 2 -0.159473595478E+04 -0.93695E-01 -0.34047E-01 2901 0.305E-01 0.154E+00
RMM: 3 -0.159476761174E+04 -0.31657E-01 -0.55142E-02 2621 0.131E-01 0.208E+00
RMM: 4 -0.159475638361E+04 0.11228E-01 -0.32008E-02 2531 0.100E-01 0.159E+00
RMM: 5 -0.159474204990E+04 0.14334E-01 -0.14118E-02 2489 0.688E-02 0.152E+00
RMM: 6 -0.159468838103E+04 0.53669E-01 -0.59113E-03 2555 0.409E-02 0.742E-01
RMM: 7 -0.159467862210E+04 0.97589E-02 -0.26007E-03 2457 0.323E-02 0.314E-01
RMM: 8 -0.159468771493E+04 -0.90928E-02 -0.34443E-03 2665 0.290E-02 0.497E-01
RMM: 9 -0.159467950404E+04 0.82109E-02 -0.25867E-03 2655 0.263E-02 0.292E-01
RMM: 10 -0.159467773194E+04 0.17721E-02 -0.10973E-03 2492 0.213E-02 0.173E-01
RMM: 11 -0.159467768997E+04 0.41968E-04 -0.76102E-04 2511 0.166E-02 0.155E-01
RMM: 12 -0.159467728709E+04 0.40288E-03 -0.28794E-04 2426 0.114E-02 0.715E-02
RMM: 13 -0.159467715524E+04 0.13185E-03 -0.77066E-05 2207 0.597E-03 0.356E-02
RMM: 14 -0.159467714226E+04 0.12980E-04 -0.25460E-05 1570 0.314E-03 0.208E-02
RMM: 15 -0.159467714055E+04 0.17114E-05 -0.10114E-05 1372 0.201E-03
1399 T= 1473. E= -.14732552E+04 F= -.15946771E+04 E0= -.15946711E+04 EK= 0.54642E+02 SP= 0.67E+02 SK= 0.13E+00
Information: wavefunction orthogonal band 1202 0.8949
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159542682652E+04 -0.74968E+00 -0.13231E+00 2420 0.812E-01 0.596E-01
RMM: 2 -0.159552474915E+04 -0.97923E-01 -0.35332E-01 2893 0.309E-01 0.140E+00
RMM: 3 -0.159558007234E+04 -0.55323E-01 -0.58546E-02 2611 0.135E-01 0.232E+00
RMM: 4 -0.159564802405E+04 -0.67952E-01 -0.46678E-02 2571 0.112E-01 0.179E+00
RMM: 5 -0.159574023123E+04 -0.92207E-01 -0.25962E-02 2515 0.843E-02 0.351E+00
RMM: 6 -0.159546656378E+04 0.27367E+00 -0.12594E-02 2497 0.655E-02 0.482E-01
RMM: 7 -0.159546922958E+04 -0.26658E-02 -0.60664E-03 2555 0.457E-02 0.452E-01
RMM: 8 -0.159547182264E+04 -0.25931E-02 -0.38515E-03 2532 0.321E-02 0.531E-01
RMM: 9 -0.159546461086E+04 0.72118E-02 -0.19142E-03 2491 0.261E-02 0.259E-01
RMM: 10 -0.159546405894E+04 0.55192E-03 -0.10303E-03 2474 0.205E-02 0.168E-01
RMM: 11 -0.159546401527E+04 0.43671E-04 -0.61161E-04 2434 0.163E-02 0.132E-01
RMM: 12 -0.159546398322E+04 0.32052E-04 -0.26767E-04 2422 0.112E-02 0.985E-02
RMM: 13 -0.159546379551E+04 0.18771E-03 -0.12404E-04 2414 0.634E-03 0.490E-02
RMM: 14 -0.159546374091E+04 0.54601E-04 -0.40685E-05 1752 0.383E-03 0.318E-02
RMM: 15 -0.159546373307E+04 0.78467E-05 -0.17403E-05 1443 0.262E-03
1400 T= 1478. E= -.14732649E+04 F= -.15954637E+04 E0= -.15954533E+04 EK= 0.54846E+02 SP= 0.67E+02 SK= 0.12E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159585738652E+04 -0.39365E+00 -0.13733E+00 2420 0.815E-01 0.627E-01
RMM: 2 -0.159601823241E+04 -0.16085E+00 -0.39115E-01 2908 0.317E-01 0.190E+00
RMM: 3 -0.159599794070E+04 0.20292E-01 -0.62219E-02 2634 0.138E-01 0.215E+00
RMM: 4 -0.159610073636E+04 -0.10280E+00 -0.49332E-02 2513 0.118E-01 0.226E+00
RMM: 5 -0.159619712360E+04 -0.96387E-01 -0.33233E-02 2548 0.936E-02 0.356E+00
RMM: 6 -0.159590712253E+04 0.29000E+00 -0.18003E-02 2515 0.784E-02 0.675E-01
RMM: 7 -0.159590075846E+04 0.63641E-02 -0.62065E-03 2493 0.503E-02 0.290E-01
RMM: 8 -0.159591891174E+04 -0.18153E-01 -0.48901E-03 2580 0.333E-02 0.634E-01
RMM: 9 -0.159590012837E+04 0.18783E-01 -0.25891E-03 2534 0.274E-02 0.248E-01
RMM: 10 -0.159589965864E+04 0.46973E-03 -0.11416E-03 2448 0.217E-02 0.204E-01
RMM: 11 -0.159589964618E+04 0.12461E-04 -0.79633E-04 2520 0.167E-02 0.176E-01
RMM: 12 -0.159589909963E+04 0.54655E-03 -0.31533E-04 2432 0.119E-02 0.737E-02
RMM: 13 -0.159589900896E+04 0.90668E-04 -0.11985E-04 2307 0.709E-03 0.489E-02
RMM: 14 -0.159589898757E+04 0.21390E-04 -0.49524E-05 1843 0.432E-03 0.316E-02
RMM: 15 -0.159589898175E+04 0.58231E-05 -0.20501E-05 1511 0.275E-03
1401 T= 1475. E= -.14732756E+04 F= -.15958990E+04 E0= -.15958850E+04 EK= 0.54717E+02 SP= 0.68E+02 SK= 0.11E+00
Information: wavefunction orthogonal band 1208 0.8807
Information: wavefunction orthogonal band 1209 0.8651
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159581155718E+04 0.87430E-01 -0.13326E+00 2422 0.812E-01 0.590E-01
RMM: 2 -0.159586424400E+04 -0.52687E-01 -0.36621E-01 2919 0.311E-01 0.797E-01
RMM: 3 -0.159620828411E+04 -0.34404E+00 -0.64067E-02 2605 0.139E-01 0.374E+00
RMM: 4 -0.159599763912E+04 0.21064E+00 -0.35030E-02 2478 0.109E-01 0.211E+00
RMM: 5 -0.159592314216E+04 0.74497E-01 -0.15273E-02 2509 0.712E-02 0.160E+00
RMM: 6 -0.159585888292E+04 0.64259E-01 -0.92187E-03 2545 0.528E-02 0.564E-01
RMM: 7 -0.159585323071E+04 0.56522E-02 -0.39370E-03 2511 0.363E-02 0.336E-01
RMM: 8 -0.159586376311E+04 -0.10532E-01 -0.32316E-03 2573 0.276E-02 0.556E-01
RMM: 9 -0.159585085248E+04 0.12911E-01 -0.18412E-03 2535 0.243E-02 0.200E-01
RMM: 10 -0.159585081865E+04 0.33835E-04 -0.95192E-04 2488 0.195E-02 0.188E-01
RMM: 11 -0.159585085342E+04 -0.34769E-04 -0.71530E-04 2521 0.167E-02 0.167E-01
RMM: 12 -0.159585052862E+04 0.32480E-03 -0.33390E-04 2447 0.121E-02 0.904E-02
RMM: 13 -0.159585039263E+04 0.13599E-03 -0.11285E-04 2304 0.713E-03 0.469E-02
RMM: 14 -0.159585037210E+04 0.20530E-04 -0.39236E-05 1737 0.404E-03 0.246E-02
RMM: 15 -0.159585036937E+04 0.27310E-05 -0.16524E-05 1411 0.253E-03
1402 T= 1459. E= -.14732725E+04 F= -.15958504E+04 E0= -.15958340E+04 EK= 0.54144E+02 SP= 0.68E+02 SK= 0.99E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159529223196E+04 0.55814E+00 -0.14055E+00 2422 0.828E-01 0.620E-01
RMM: 2 -0.159545777327E+04 -0.16554E+00 -0.39943E-01 2917 0.321E-01 0.205E+00
RMM: 3 -0.159540735537E+04 0.50418E-01 -0.59664E-02 2619 0.138E-01 0.186E+00
RMM: 4 -0.159576378974E+04 -0.35643E+00 -0.55668E-02 2591 0.115E-01 0.324E+00
RMM: 5 -0.159548136583E+04 0.28242E+00 -0.29567E-02 2513 0.920E-02 0.249E+00
RMM: 6 -0.159534226408E+04 0.13910E+00 -0.17878E-02 2534 0.756E-02 0.622E-01
RMM: 7 -0.159533890040E+04 0.33637E-02 -0.55434E-03 2500 0.443E-02 0.431E-01
RMM: 8 -0.159533999105E+04 -0.10907E-02 -0.37576E-03 2545 0.317E-02 0.492E-01
RMM: 9 -0.159533392617E+04 0.60649E-02 -0.17213E-03 2469 0.260E-02 0.215E-01
RMM: 10 -0.159533377941E+04 0.14676E-03 -0.10596E-03 2478 0.207E-02 0.145E-01
RMM: 11 -0.159533386655E+04 -0.87141E-04 -0.62089E-04 2462 0.161E-02 0.126E-01
RMM: 12 -0.159533357266E+04 0.29389E-03 -0.31971E-04 2485 0.109E-02 0.763E-02
RMM: 13 -0.159533334304E+04 0.22962E-03 -0.95485E-05 2298 0.647E-03 0.345E-02
RMM: 14 -0.159533333895E+04 0.40892E-05 -0.42170E-05 1756 0.368E-03
1403 T= 1433. E= -.14732561E+04 F= -.15953333E+04 E0= -.15953153E+04 EK= 0.53159E+02 SP= 0.69E+02 SK= 0.81E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159456784999E+04 0.76549E+00 -0.14585E+00 2420 0.843E-01 0.610E-01
RMM: 2 -0.159485497916E+04 -0.28713E+00 -0.41556E-01 2904 0.328E-01 0.275E+00
RMM: 3 -0.159466548662E+04 0.18949E+00 -0.66258E-02 2565 0.147E-01 0.169E+00
RMM: 4 -0.159504697382E+04 -0.38149E+00 -0.62558E-02 2645 0.116E-01 0.321E+00
RMM: 5 -0.159477923962E+04 0.26773E+00 -0.32779E-02 2518 0.960E-02 0.282E+00
RMM: 6 -0.159461487615E+04 0.16436E+00 -0.20303E-02 2548 0.814E-02 0.645E-01
RMM: 7 -0.159461079203E+04 0.40841E-02 -0.57420E-03 2471 0.479E-02 0.366E-01
RMM: 8 -0.159461686749E+04 -0.60755E-02 -0.39878E-03 2581 0.326E-02 0.434E-01
RMM: 9 -0.159461274524E+04 0.41222E-02 -0.25236E-03 2548 0.260E-02 0.339E-01
RMM: 10 -0.159460983378E+04 0.29115E-02 -0.14169E-03 2503 0.231E-02 0.174E-01
RMM: 11 -0.159461023412E+04 -0.40034E-03 -0.86064E-04 2500 0.176E-02 0.166E-01
RMM: 12 -0.159460941531E+04 0.81881E-03 -0.37464E-04 2458 0.125E-02 0.684E-02
RMM: 13 -0.159460928305E+04 0.13226E-03 -0.11220E-04 2310 0.710E-03 0.416E-02
RMM: 14 -0.159460926922E+04 0.13831E-04 -0.49767E-05 1870 0.416E-03 0.334E-02
RMM: 15 -0.159460926058E+04 0.86354E-05 -0.22074E-05 1526 0.284E-03
1404 T= 1403. E= -.14732237E+04 F= -.15946093E+04 E0= -.15945891E+04 EK= 0.52050E+02 SP= 0.69E+02 SK= 0.57E-01
Information: wavefunction orthogonal band 1209 0.8641
Information: wavefunction orthogonal band 1210 0.8898
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159409553453E+04 0.51373E+00 -0.14346E+00 2420 0.851E-01 0.621E-01
RMM: 2 -0.159449537666E+04 -0.39984E+00 -0.40326E-01 2895 0.326E-01 0.357E+00
RMM: 3 -0.159416959075E+04 0.32579E+00 -0.67877E-02 2550 0.150E-01 0.136E+00
RMM: 4 -0.159460667024E+04 -0.43708E+00 -0.64265E-02 2621 0.120E-01 0.321E+00
RMM: 5 -0.159427218389E+04 0.33449E+00 -0.32284E-02 2521 0.952E-02 0.260E+00
RMM: 6 -0.159414378528E+04 0.12840E+00 -0.20776E-02 2552 0.803E-02 0.674E-01
RMM: 7 -0.159413951181E+04 0.42735E-02 -0.55360E-03 2465 0.472E-02 0.443E-01
RMM: 8 -0.159414600972E+04 -0.64979E-02 -0.43786E-03 2561 0.331E-02 0.582E-01
RMM: 9 -0.159413635323E+04 0.96565E-02 -0.27762E-03 2533 0.299E-02 0.240E-01
RMM: 10 -0.159413530671E+04 0.10465E-02 -0.12497E-03 2458 0.228E-02 0.151E-01
RMM: 11 -0.159413524438E+04 0.62333E-04 -0.61586E-04 2438 0.164E-02 0.117E-01
RMM: 12 -0.159413511680E+04 0.12758E-03 -0.25726E-04 2402 0.108E-02 0.780E-02
RMM: 13 -0.159413503020E+04 0.86602E-04 -0.96913E-05 2316 0.628E-03 0.412E-02
RMM: 14 -0.159413502035E+04 0.98502E-05 -0.43165E-05 1764 0.372E-03
1405 T= 1382. E= -.14732087E+04 F= -.15941350E+04 E0= -.15941121E+04 EK= 0.51263E+02 SP= 0.70E+02 SK= 0.32E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159414368340E+04 -0.86532E-02 -0.13663E+00 2420 0.837E-01 0.613E-01
RMM: 2 -0.159446120239E+04 -0.31752E+00 -0.39129E-01 2899 0.317E-01 0.327E+00
RMM: 3 -0.159421561014E+04 0.24559E+00 -0.63385E-02 2570 0.144E-01 0.126E+00
RMM: 4 -0.159479919277E+04 -0.58358E+00 -0.59774E-02 2615 0.115E-01 0.426E+00
RMM: 5 -0.159423371205E+04 0.56548E+00 -0.30098E-02 2511 0.952E-02 0.146E+00
RMM: 6 -0.159419623190E+04 0.37480E-01 -0.15837E-02 2542 0.694E-02 0.654E-01
RMM: 7 -0.159418465506E+04 0.11577E-01 -0.49204E-03 2495 0.411E-02 0.349E-01
RMM: 8 -0.159418565187E+04 -0.99681E-03 -0.32252E-03 2551 0.309E-02 0.352E-01
RMM: 9 -0.159419278871E+04 -0.71368E-02 -0.27254E-03 2618 0.266E-02 0.464E-01
RMM: 10 -0.159418352341E+04 0.92653E-02 -0.18524E-03 2586 0.234E-02 0.180E-01
RMM: 11 -0.159418373619E+04 -0.21278E-03 -0.87952E-04 2500 0.180E-02 0.155E-01
RMM: 12 -0.159418318746E+04 0.54873E-03 -0.38336E-04 2460 0.122E-02 0.102E-01
RMM: 13 -0.159418292444E+04 0.26302E-03 -0.10905E-04 2308 0.705E-03 0.383E-02
RMM: 14 -0.159418291723E+04 0.72103E-05 -0.41278E-05 1789 0.396E-03
1406 T= 1377. E= -.14732218E+04 F= -.15941829E+04 E0= -.15941575E+04 EK= 0.51074E+02 SP= 0.70E+02 SK= 0.13E-01
Information: wavefunction orthogonal band 1207 0.8998
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159460444639E+04 -0.42152E+00 -0.13533E+00 2421 0.830E-01 0.610E-01
RMM: 2 -0.159465254595E+04 -0.48100E-01 -0.37296E-01 2924 0.313E-01 0.780E-01
RMM: 3 -0.159518954587E+04 -0.53700E+00 -0.75771E-02 2541 0.154E-01 0.463E+00
RMM: 4 -0.159480137558E+04 0.38817E+00 -0.41744E-02 2522 0.113E-01 0.186E+00
RMM: 5 -0.159492853000E+04 -0.12715E+00 -0.28394E-02 2545 0.878E-02 0.352E+00
RMM: 6 -0.159465443328E+04 0.27410E+00 -0.17238E-02 2524 0.742E-02 0.806E-01
RMM: 7 -0.159465113612E+04 0.32972E-02 -0.65808E-03 2494 0.506E-02 0.480E-01
RMM: 8 -0.159465112028E+04 0.15837E-04 -0.39774E-03 2525 0.327E-02 0.553E-01
RMM: 9 -0.159464367279E+04 0.74475E-02 -0.17833E-03 2461 0.261E-02 0.244E-01
RMM: 10 -0.159464342212E+04 0.25067E-03 -0.11319E-03 2500 0.213E-02 0.192E-01
RMM: 11 -0.159464358062E+04 -0.15850E-03 -0.83328E-04 2512 0.185E-02 0.173E-01
RMM: 12 -0.159464319728E+04 0.38334E-03 -0.45635E-04 2469 0.143E-02 0.927E-02
RMM: 13 -0.159464317693E+04 0.20357E-04 -0.16420E-04 2343 0.847E-03 0.733E-02
RMM: 14 -0.159464310336E+04 0.73570E-04 -0.76851E-05 2212 0.539E-03 0.480E-02
RMM: 15 -0.159464307806E+04 0.25293E-04 -0.32772E-05 1654 0.361E-03 0.264E-02
RMM: 16 -0.159464307190E+04 0.61626E-05 -0.15810E-05 1396 0.250E-03
1407 T= 1385. E= -.14732435E+04 F= -.15946431E+04 E0= -.15946158E+04 EK= 0.51392E+02 SP= 0.70E+02 SK= 0.22E-02
Information: wavefunction orthogonal band 1208 0.8872
Information: wavefunction orthogonal band 1210 0.8832
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159521968091E+04 -0.57660E+00 -0.14105E+00 2420 0.848E-01 0.694E-01
RMM: 2 -0.159542870689E+04 -0.20903E+00 -0.37086E-01 2905 0.322E-01 0.231E+00
RMM: 3 -0.159538574829E+04 0.42959E-01 -0.64387E-02 2581 0.143E-01 0.242E+00
RMM: 4 -0.159571772086E+04 -0.33197E+00 -0.67362E-02 2582 0.127E-01 0.323E+00
RMM: 5 -0.159546156235E+04 0.25616E+00 -0.37268E-02 2525 0.101E-01 0.304E+00
RMM: 6 -0.159527561944E+04 0.18594E+00 -0.23213E-02 2558 0.852E-02 0.970E-01
RMM: 7 -0.159526382539E+04 0.11794E-01 -0.77806E-03 2472 0.550E-02 0.425E-01
RMM: 8 -0.159526858380E+04 -0.47584E-02 -0.54372E-03 2586 0.358E-02 0.632E-01
RMM: 9 -0.159525804361E+04 0.10540E-01 -0.24369E-03 2471 0.296E-02 0.238E-01
RMM: 10 -0.159525864053E+04 -0.59692E-03 -0.18276E-03 2557 0.244E-02 0.220E-01
RMM: 11 -0.159525850489E+04 0.13563E-03 -0.10387E-03 2521 0.189E-02 0.169E-01
RMM: 12 -0.159525745801E+04 0.10469E-02 -0.44878E-04 2467 0.130E-02 0.989E-02
RMM: 13 -0.159525724686E+04 0.21115E-03 -0.14327E-04 2320 0.826E-03 0.402E-02
RMM: 14 -0.159525721697E+04 0.29893E-04 -0.60344E-05 2007 0.451E-03 0.326E-02
RMM: 15 -0.159525721354E+04 0.34316E-05 -0.23117E-05 1548 0.299E-03
1408 T= 1401. E= -.14732564E+04 F= -.15952572E+04 E0= -.15952295E+04 EK= 0.51969E+02 SP= 0.70E+02 SK= 0.14E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159587964538E+04 -0.62243E+00 -0.15267E+00 2420 0.882E-01 0.673E-01
RMM: 2 -0.159598679671E+04 -0.10715E+00 -0.39277E-01 2910 0.335E-01 0.143E+00
RMM: 3 -0.159610895469E+04 -0.12216E+00 -0.67291E-02 2586 0.146E-01 0.284E+00
RMM: 4 -0.159632537192E+04 -0.21642E+00 -0.62024E-02 2603 0.122E-01 0.282E+00
RMM: 5 -0.159620321380E+04 0.12216E+00 -0.33191E-02 2508 0.969E-02 0.373E+00
RMM: 6 -0.159592656347E+04 0.27665E+00 -0.21986E-02 2553 0.833E-02 0.486E-01
RMM: 7 -0.159593071839E+04 -0.41549E-02 -0.11239E-02 2627 0.529E-02 0.462E-01
RMM: 8 -0.159593423555E+04 -0.35172E-02 -0.56286E-03 2523 0.377E-02 0.701E-01
RMM: 9 -0.159592095198E+04 0.13284E-01 -0.24804E-03 2477 0.309E-02 0.255E-01
RMM: 10 -0.159592060151E+04 0.35047E-03 -0.14319E-03 2495 0.231E-02 0.179E-01
RMM: 11 -0.159592064161E+04 -0.40101E-04 -0.81469E-04 2474 0.181E-02 0.160E-01
RMM: 12 -0.159592026899E+04 0.37262E-03 -0.39550E-04 2459 0.127E-02 0.102E-01
RMM: 13 -0.159591995015E+04 0.31883E-03 -0.13166E-04 2314 0.765E-03 0.578E-02
RMM: 14 -0.159591992254E+04 0.27613E-04 -0.50018E-05 1876 0.440E-03 0.330E-02
RMM: 15 -0.159591990602E+04 0.16525E-04 -0.20636E-05 1487 0.285E-03 0.200E-02
RMM: 16 -0.159591990413E+04 0.18850E-05 -0.88752E-06 1371 0.187E-03
1409 T= 1420. E= -.14732519E+04 F= -.15959199E+04 E0= -.15958937E+04 EK= 0.52697E+02 SP= 0.70E+02 SK= 0.37E-02
Information: wavefunction orthogonal band 1209 0.8651
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159666689290E+04 -0.74699E+00 -0.15250E+00 2420 0.873E-01 0.622E-01
RMM: 2 -0.159674640831E+04 -0.79515E-01 -0.40775E-01 2921 0.333E-01 0.131E+00
RMM: 3 -0.159694622484E+04 -0.19982E+00 -0.66288E-02 2598 0.144E-01 0.310E+00
RMM: 4 -0.159691561030E+04 0.30615E-01 -0.45488E-02 2593 0.110E-01 0.188E+00
RMM: 5 -0.159692616117E+04 -0.10551E-01 -0.25988E-02 2509 0.841E-02 0.349E+00
RMM: 6 -0.159671688482E+04 0.20928E+00 -0.19139E-02 2549 0.768E-02 0.669E-01
RMM: 7 -0.159671641768E+04 0.46714E-03 -0.58438E-03 2475 0.493E-02 0.451E-01
RMM: 8 -0.159672045878E+04 -0.40411E-02 -0.45709E-03 2551 0.342E-02 0.563E-01
RMM: 9 -0.159671032803E+04 0.10131E-01 -0.20197E-03 2489 0.271E-02 0.239E-01
RMM: 10 -0.159671016271E+04 0.16531E-03 -0.12384E-03 2505 0.218E-02 0.212E-01
RMM: 11 -0.159671015344E+04 0.92708E-05 -0.87145E-04 2531 0.181E-02 0.162E-01
RMM: 12 -0.159670978288E+04 0.37056E-03 -0.40148E-04 2467 0.126E-02 0.957E-02
RMM: 13 -0.159670955544E+04 0.22745E-03 -0.13159E-04 2321 0.744E-03 0.526E-02
RMM: 14 -0.159670950306E+04 0.52371E-04 -0.57789E-05 1963 0.447E-03 0.304E-02
RMM: 15 -0.159670949604E+04 0.70242E-05 -0.21332E-05 1541 0.293E-03
1410 T= 1445. E= -.14732661E+04 F= -.15967095E+04 E0= -.15966860E+04 EK= 0.53604E+02 SP= 0.70E+02 SK= 0.96E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159750615442E+04 -0.79665E+00 -0.15190E+00 2423 0.843E-01 0.595E-01
RMM: 2 -0.159764893752E+04 -0.14278E+00 -0.46690E-01 2938 0.334E-01 0.173E+00
RMM: 3 -0.159766208688E+04 -0.13149E-01 -0.61701E-02 2615 0.140E-01 0.214E+00
RMM: 4 -0.159773348639E+04 -0.71400E-01 -0.47833E-02 2520 0.115E-01 0.301E+00
RMM: 5 -0.159779001340E+04 -0.56527E-01 -0.33376E-02 2566 0.936E-02 0.252E+00
RMM: 6 -0.159756824637E+04 0.22177E+00 -0.16690E-02 2526 0.741E-02 0.792E-01
RMM: 7 -0.159755407965E+04 0.14167E-01 -0.55775E-03 2471 0.478E-02 0.255E-01
RMM: 8 -0.159756021468E+04 -0.61350E-02 -0.36066E-03 2573 0.312E-02 0.386E-01
RMM: 9 -0.159756101116E+04 -0.79648E-03 -0.32711E-03 2643 0.269E-02 0.382E-01
RMM: 10 -0.159755473233E+04 0.62788E-02 -0.17009E-03 2573 0.214E-02 0.185E-01
RMM: 11 -0.159755456118E+04 0.17115E-03 -0.10121E-03 2572 0.173E-02 0.172E-01
RMM: 12 -0.159755374397E+04 0.81721E-03 -0.41589E-04 2466 0.130E-02 0.909E-02
RMM: 13 -0.159755359027E+04 0.15370E-03 -0.13604E-04 2318 0.807E-03 0.392E-02
RMM: 14 -0.159755358359E+04 0.66876E-05 -0.50327E-05 1869 0.435E-03
1411 T= 1472. E= -.14732887E+04 F= -.15975536E+04 E0= -.15975332E+04 EK= 0.54609E+02 SP= 0.70E+02 SK= 0.15E-01
Information: wavefunction orthogonal band 1207 0.8935
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159817057985E+04 -0.61699E+00 -0.15620E+00 2430 0.851E-01 0.615E-01
RMM: 2 -0.159838945730E+04 -0.21888E+00 -0.48725E-01 2943 0.337E-01 0.234E+00
RMM: 3 -0.159828403919E+04 0.10542E+00 -0.63864E-02 2600 0.143E-01 0.171E+00
RMM: 4 -0.159837953162E+04 -0.95492E-01 -0.48779E-02 2537 0.117E-01 0.285E+00
RMM: 5 -0.159848055438E+04 -0.10102E+00 -0.34241E-02 2553 0.959E-02 0.268E+00
RMM: 6 -0.159823271179E+04 0.24784E+00 -0.16149E-02 2517 0.730E-02 0.716E-01
RMM: 7 -0.159822227164E+04 0.10440E-01 -0.55385E-03 2476 0.474E-02 0.336E-01
RMM: 8 -0.159823816481E+04 -0.15893E-01 -0.62686E-03 2621 0.352E-02 0.624E-01
RMM: 9 -0.159822101560E+04 0.17149E-01 -0.30691E-03 2544 0.303E-02 0.268E-01
RMM: 10 -0.159822018395E+04 0.83165E-03 -0.15225E-03 2514 0.236E-02 0.163E-01
RMM: 11 -0.159822064565E+04 -0.46170E-03 -0.92295E-04 2510 0.178E-02 0.184E-01
RMM: 12 -0.159821970758E+04 0.93807E-03 -0.38345E-04 2450 0.125E-02 0.723E-02
RMM: 13 -0.159821962727E+04 0.80310E-04 -0.10522E-04 2299 0.678E-03 0.442E-02
RMM: 14 -0.159821958715E+04 0.40128E-04 -0.58856E-05 1944 0.417E-03 0.296E-02
RMM: 15 -0.159821958094E+04 0.62115E-05 -0.17975E-05 1473 0.271E-03
1412 T= 1495. E= -.14733004E+04 F= -.15982196E+04 E0= -.15982016E+04 EK= 0.55474E+02 SP= 0.69E+02 SK= 0.17E-01
Information: wavefunction orthogonal band 1208 0.8967
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159850222763E+04 -0.28264E+00 -0.16148E+00 2422 0.868E-01 0.644E-01
RMM: 2 -0.159857218305E+04 -0.69955E-01 -0.47960E-01 2945 0.340E-01 0.992E-01
RMM: 3 -0.159888256950E+04 -0.31039E+00 -0.70861E-02 2609 0.149E-01 0.349E+00
RMM: 4 -0.159860026956E+04 0.28230E+00 -0.30019E-02 2460 0.105E-01 0.118E+00
RMM: 5 -0.159869864606E+04 -0.98377E-01 -0.18677E-02 2565 0.723E-02 0.238E+00
RMM: 6 -0.159856419374E+04 0.13445E+00 -0.96713E-03 2517 0.560E-02 0.717E-01
RMM: 7 -0.159855478493E+04 0.94088E-02 -0.48338E-03 2504 0.419E-02 0.389E-01
RMM: 8 -0.159856375962E+04 -0.89747E-02 -0.35720E-03 2547 0.322E-02 0.509E-01
RMM: 9 -0.159855492087E+04 0.88388E-02 -0.23898E-03 2570 0.255E-02 0.270E-01
RMM: 10 -0.159855324681E+04 0.16741E-02 -0.13378E-03 2511 0.224E-02 0.212E-01
RMM: 11 -0.159855277223E+04 0.47457E-03 -0.79905E-04 2481 0.185E-02 0.143E-01
RMM: 12 -0.159855253203E+04 0.24020E-03 -0.34676E-04 2423 0.125E-02 0.903E-02
RMM: 13 -0.159855240514E+04 0.12689E-03 -0.10732E-04 2307 0.687E-03 0.408E-02
RMM: 14 -0.159855237647E+04 0.28668E-04 -0.42886E-05 1760 0.384E-03 0.282E-02
RMM: 15 -0.159855236967E+04 0.68014E-05 -0.15264E-05 1382 0.243E-03
1413 T= 1510. E= -.14733039E+04 F= -.15985524E+04 E0= -.15985356E+04 EK= 0.56021E+02 SP= 0.69E+02 SK= 0.17E-01
Information: wavefunction orthogonal band 1209 0.8938
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159848066595E+04 0.71711E-01 -0.16497E+00 2422 0.874E-01 0.655E-01
RMM: 2 -0.159860092747E+04 -0.12026E+00 -0.49416E-01 2944 0.344E-01 0.129E+00
RMM: 3 -0.159874944733E+04 -0.14852E+00 -0.74596E-02 2623 0.151E-01 0.299E+00
RMM: 4 -0.159876901419E+04 -0.19567E-01 -0.58381E-02 2573 0.124E-01 0.204E+00
RMM: 5 -0.159894145720E+04 -0.17244E+00 -0.40786E-02 2546 0.103E-01 0.458E+00
RMM: 6 -0.159853820562E+04 0.40325E+00 -0.23189E-02 2525 0.884E-02 0.593E-01
RMM: 7 -0.159853510113E+04 0.31045E-02 -0.79943E-03 2512 0.573E-02 0.364E-01
RMM: 8 -0.159854650283E+04 -0.11402E-01 -0.50225E-03 2588 0.357E-02 0.611E-01
RMM: 9 -0.159853400489E+04 0.12498E-01 -0.25090E-03 2504 0.279E-02 0.245E-01
RMM: 10 -0.159853343980E+04 0.56509E-03 -0.14096E-03 2501 0.233E-02 0.195E-01
RMM: 11 -0.159853306181E+04 0.37799E-03 -0.65779E-04 2430 0.176E-02 0.130E-01
RMM: 12 -0.159853287681E+04 0.18500E-03 -0.28967E-04 2419 0.114E-02 0.809E-02
RMM: 13 -0.159853280217E+04 0.74638E-04 -0.10698E-04 2344 0.662E-03 0.431E-02
RMM: 14 -0.159853279503E+04 0.71450E-05 -0.55949E-05 1940 0.391E-03
1414 T= 1515. E= -.14733078E+04 F= -.15985328E+04 E0= -.15985162E+04 EK= 0.56208E+02 SP= 0.69E+02 SK= 0.15E-01
Information: wavefunction orthogonal band 1206 0.8931
Information: wavefunction orthogonal band 1210 0.8998
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159808319870E+04 0.44960E+00 -0.15643E+00 2422 0.859E-01 0.617E-01
RMM: 2 -0.159816305575E+04 -0.79857E-01 -0.45736E-01 2954 0.336E-01 0.117E+00
RMM: 3 -0.159835120023E+04 -0.18814E+00 -0.67089E-02 2592 0.145E-01 0.300E+00
RMM: 4 -0.159828944042E+04 0.61760E-01 -0.35091E-02 2534 0.107E-01 0.191E+00
RMM: 5 -0.159819419314E+04 0.95247E-01 -0.15689E-02 2544 0.689E-02 0.201E+00
RMM: 6 -0.159814084112E+04 0.53352E-01 -0.11710E-02 2535 0.610E-02 0.502E-01
RMM: 7 -0.159813628774E+04 0.45534E-02 -0.43639E-03 2521 0.382E-02 0.387E-01
RMM: 8 -0.159814166373E+04 -0.53760E-02 -0.35848E-03 2592 0.296E-02 0.534E-01
RMM: 9 -0.159813422838E+04 0.74354E-02 -0.24305E-03 2593 0.258E-02 0.277E-01
RMM: 10 -0.159813196669E+04 0.22617E-02 -0.11922E-03 2492 0.222E-02 0.163E-01
RMM: 11 -0.159813204433E+04 -0.77644E-04 -0.71059E-04 2464 0.174E-02 0.149E-01
RMM: 12 -0.159813176263E+04 0.28170E-03 -0.29896E-04 2435 0.118E-02 0.786E-02
RMM: 13 -0.159813163617E+04 0.12647E-03 -0.10063E-04 2315 0.648E-03 0.430E-02
RMM: 14 -0.159813160765E+04 0.28521E-04 -0.34443E-05 1679 0.354E-03 0.286E-02
RMM: 15 -0.159813159659E+04 0.11057E-04 -0.14702E-05 1374 0.244E-03 0.159E-02
RMM: 16 -0.159813159749E+04 -0.90017E-06 -0.79737E-06 1372 0.175E-03
1415 T= 1510. E= -.14733111E+04 F= -.15981316E+04 E0= -.15981162E+04 EK= 0.56000E+02 SP= 0.69E+02 SK= 0.13E-01
Information: wavefunction orthogonal band 1208 0.8751
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159723393568E+04 0.89766E+00 -0.14816E+00 2423 0.851E-01 0.615E-01
RMM: 2 -0.159731305980E+04 -0.79124E-01 -0.41423E-01 2934 0.329E-01 0.122E+00
RMM: 3 -0.159751338665E+04 -0.20033E+00 -0.67840E-02 2577 0.146E-01 0.302E+00
RMM: 4 -0.159741194991E+04 0.10144E+00 -0.46726E-02 2617 0.107E-01 0.156E+00
RMM: 5 -0.159757845792E+04 -0.16651E+00 -0.27502E-02 2544 0.851E-02 0.355E+00
RMM: 6 -0.159728452229E+04 0.29394E+00 -0.16602E-02 2527 0.722E-02 0.747E-01
RMM: 7 -0.159727795981E+04 0.65625E-02 -0.66027E-03 2510 0.503E-02 0.293E-01
RMM: 8 -0.159728504902E+04 -0.70892E-02 -0.31947E-03 2575 0.302E-02 0.425E-01
RMM: 9 -0.159728155314E+04 0.34959E-02 -0.25638E-03 2588 0.245E-02 0.337E-01
RMM: 10 -0.159727738037E+04 0.41728E-02 -0.13566E-03 2508 0.227E-02 0.198E-01
RMM: 11 -0.159727720933E+04 0.17104E-03 -0.75640E-04 2469 0.181E-02 0.153E-01
RMM: 12 -0.159727692385E+04 0.28549E-03 -0.34381E-04 2429 0.126E-02 0.838E-02
RMM: 13 -0.159727683785E+04 0.85993E-04 -0.11717E-04 2318 0.743E-03 0.472E-02
RMM: 14 -0.159727681061E+04 0.27244E-04 -0.39804E-05 1771 0.415E-03 0.279E-02
RMM: 15 -0.159727680432E+04 0.62868E-05 -0.18665E-05 1422 0.274E-03
1416 T= 1492. E= -.14733097E+04 F= -.15972768E+04 E0= -.15972644E+04 EK= 0.55333E+02 SP= 0.69E+02 SK= 0.13E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159591663080E+04 0.13602E+01 -0.14962E+00 2421 0.869E-01 0.629E-01
RMM: 2 -0.159604962004E+04 -0.13299E+00 -0.40559E-01 2927 0.332E-01 0.172E+00
RMM: 3 -0.159606002509E+04 -0.10405E-01 -0.61853E-02 2657 0.138E-01 0.203E+00
RMM: 4 -0.159619267996E+04 -0.13265E+00 -0.52314E-02 2599 0.112E-01 0.199E+00
RMM: 5 -0.159618199773E+04 0.10682E-01 -0.27858E-02 2529 0.867E-02 0.321E+00
RMM: 6 -0.159596233300E+04 0.21966E+00 -0.14730E-02 2513 0.706E-02 0.493E-01
RMM: 7 -0.159596299737E+04 -0.66436E-03 -0.80426E-03 2592 0.483E-02 0.395E-01
RMM: 8 -0.159597380021E+04 -0.10803E-01 -0.50305E-03 2573 0.345E-02 0.619E-01
RMM: 9 -0.159595971139E+04 0.14089E-01 -0.25560E-03 2507 0.294E-02 0.255E-01
RMM: 10 -0.159595956657E+04 0.14482E-03 -0.16118E-03 2557 0.226E-02 0.209E-01
RMM: 11 -0.159595860282E+04 0.96375E-03 -0.79479E-04 2468 0.182E-02 0.140E-01
RMM: 12 -0.159595833282E+04 0.26999E-03 -0.32660E-04 2416 0.124E-02 0.788E-02
RMM: 13 -0.159595823217E+04 0.10066E-03 -0.11306E-04 2319 0.701E-03 0.488E-02
RMM: 14 -0.159595820837E+04 0.23797E-04 -0.45082E-05 1828 0.426E-03 0.317E-02
RMM: 15 -0.159595819676E+04 0.11612E-04 -0.21667E-05 1517 0.289E-03 0.182E-02
RMM: 16 -0.159595819605E+04 0.71061E-06 -0.10083E-05 1373 0.194E-03
1417 T= 1462. E= -.14732939E+04 F= -.15959582E+04 E0= -.15959492E+04 EK= 0.54220E+02 SP= 0.68E+02 SK= 0.16E-01
Information: wavefunction orthogonal band 1210 0.8788
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159431394952E+04 0.16442E+01 -0.15618E+00 2421 0.885E-01 0.621E-01
RMM: 2 -0.159447682489E+04 -0.16288E+00 -0.42420E-01 2930 0.338E-01 0.185E+00
RMM: 3 -0.159447481296E+04 0.20119E-02 -0.64372E-02 2611 0.143E-01 0.219E+00
RMM: 4 -0.159455815202E+04 -0.83339E-01 -0.55416E-02 2636 0.113E-01 0.173E+00
RMM: 5 -0.159471922231E+04 -0.16107E+00 -0.38448E-02 2557 0.969E-02 0.424E+00
RMM: 6 -0.159436365473E+04 0.35557E+00 -0.21652E-02 2522 0.848E-02 0.538E-01
RMM: 7 -0.159436119334E+04 0.24614E-02 -0.91943E-03 2562 0.546E-02 0.399E-01
RMM: 8 -0.159437267702E+04 -0.11484E-01 -0.54447E-03 2570 0.376E-02 0.692E-01
RMM: 9 -0.159435834225E+04 0.14335E-01 -0.26780E-03 2507 0.294E-02 0.230E-01
RMM: 10 -0.159435837722E+04 -0.34973E-04 -0.14435E-03 2486 0.234E-02 0.212E-01
RMM: 11 -0.159435778321E+04 0.59401E-03 -0.92250E-04 2524 0.179E-02 0.163E-01
RMM: 12 -0.159435719431E+04 0.58891E-03 -0.36022E-04 2428 0.123E-02 0.664E-02
RMM: 13 -0.159435714202E+04 0.52285E-04 -0.13789E-04 2382 0.730E-03 0.632E-02
RMM: 14 -0.159435708107E+04 0.60954E-04 -0.57363E-05 1964 0.451E-03 0.406E-02
RMM: 15 -0.159435705279E+04 0.28279E-04 -0.25914E-05 1596 0.319E-03 0.204E-02
RMM: 16 -0.159435704941E+04 0.33742E-05 -0.11031E-05 1374 0.212E-03
1418 T= 1425. E= -.14732631E+04 F= -.15943570E+04 E0= -.15943483E+04 EK= 0.52870E+02 SP= 0.68E+02 SK= 0.25E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159282147298E+04 0.15356E+01 -0.16085E+00 2421 0.894E-01 0.641E-01
RMM: 2 -0.159300723123E+04 -0.18576E+00 -0.42589E-01 2916 0.341E-01 0.238E+00
RMM: 3 -0.159293416103E+04 0.73070E-01 -0.65023E-02 2605 0.144E-01 0.165E+00
RMM: 4 -0.159311992793E+04 -0.18577E+00 -0.34528E-02 2608 0.981E-02 0.281E+00
RMM: 5 -0.159287504944E+04 0.24488E+00 -0.13410E-02 2473 0.671E-02 0.808E-01
RMM: 6 -0.159287475217E+04 0.29727E-03 -0.86421E-03 2548 0.512E-02 0.518E-01
RMM: 7 -0.159287302784E+04 0.17243E-02 -0.44098E-03 2526 0.352E-02 0.466E-01
RMM: 8 -0.159286798967E+04 0.50382E-02 -0.29925E-03 2543 0.304E-02 0.302E-01
RMM: 9 -0.159287495947E+04 -0.69698E-02 -0.28150E-03 2642 0.260E-02 0.430E-01
RMM: 10 -0.159286623812E+04 0.87214E-02 -0.17483E-03 2591 0.220E-02 0.269E-01
RMM: 11 -0.159286568532E+04 0.55280E-03 -0.94091E-04 2530 0.187E-02 0.146E-01
RMM: 12 -0.159286526991E+04 0.41541E-03 -0.29385E-04 2414 0.115E-02 0.631E-02
RMM: 13 -0.159286523464E+04 0.35273E-04 -0.97237E-05 2307 0.629E-03 0.514E-02
RMM: 14 -0.159286520890E+04 0.25736E-04 -0.38454E-05 1721 0.381E-03 0.308E-02
RMM: 15 -0.159286519984E+04 0.90613E-05 -0.16033E-05 1405 0.253E-03
1419 T= 1393. E= -.14732255E+04 F= -.15928652E+04 E0= -.15928540E+04 EK= 0.51695E+02 SP= 0.68E+02 SK= 0.44E-01
Information: wavefunction orthogonal band 1208 0.8933
Information: wavefunction orthogonal band 1209 0.8774
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159192808160E+04 0.93713E+00 -0.15092E+00 2420 0.877E-01 0.645E-01
RMM: 2 -0.159206934045E+04 -0.14126E+00 -0.38935E-01 2898 0.330E-01 0.183E+00
RMM: 3 -0.159207163957E+04 -0.22991E-02 -0.65187E-02 2618 0.142E-01 0.207E+00
RMM: 4 -0.159246745393E+04 -0.39581E+00 -0.57259E-02 2628 0.114E-01 0.330E+00
RMM: 5 -0.159206930423E+04 0.39815E+00 -0.24346E-02 2492 0.868E-02 0.223E+00
RMM: 6 -0.159197052866E+04 0.98776E-01 -0.17066E-02 2563 0.719E-02 0.429E-01
RMM: 7 -0.159197027368E+04 0.25498E-03 -0.49526E-03 2489 0.442E-02 0.375E-01
RMM: 8 -0.159196909517E+04 0.11785E-02 -0.27489E-03 2537 0.307E-02 0.239E-01
RMM: 9 -0.159197417303E+04 -0.50779E-02 -0.22137E-03 2575 0.243E-02 0.392E-01
RMM: 10 -0.159196950703E+04 0.46660E-02 -0.15962E-03 2575 0.214E-02 0.248E-01
RMM: 11 -0.159196815714E+04 0.13499E-02 -0.71100E-04 2479 0.170E-02 0.116E-01
RMM: 12 -0.159196799298E+04 0.16416E-03 -0.24953E-04 2392 0.105E-02 0.697E-02
RMM: 13 -0.159196791435E+04 0.78626E-04 -0.97679E-05 2319 0.606E-03 0.406E-02
RMM: 14 -0.159196787890E+04 0.35453E-04 -0.48849E-05 1838 0.372E-03 0.272E-02
RMM: 15 -0.159196786832E+04 0.10579E-04 -0.17575E-05 1437 0.247E-03 0.211E-02
RMM: 16 -0.159196785728E+04 0.11045E-04 -0.88917E-06 1374 0.187E-03 0.119E-02
RMM: 17 -0.159196785605E+04 0.12318E-05 -0.43936E-06 1362 0.132E-03
1420 T= 1380. E= -.14731999E+04 F= -.15919679E+04 E0= -.15919562E+04 EK= 0.51188E+02 SP= 0.68E+02 SK= 0.74E-01
Information: wavefunction orthogonal band 1204 0.8967
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159194112872E+04 0.26729E-01 -0.14390E+00 2420 0.859E-01 0.579E-01
RMM: 2 -0.159198313568E+04 -0.42007E-01 -0.36204E-01 2913 0.320E-01 0.478E-01
RMM: 3 -0.159256079809E+04 -0.57766E+00 -0.79797E-02 2623 0.148E-01 0.407E+00
RMM: 4 -0.159210439325E+04 0.45640E+00 -0.41134E-02 2466 0.116E-01 0.198E+00
RMM: 5 -0.159211675546E+04 -0.12362E-01 -0.21293E-02 2540 0.820E-02 0.231E+00
RMM: 6 -0.159198317694E+04 0.13358E+00 -0.84546E-03 2472 0.531E-02 0.578E-01
RMM: 7 -0.159198223398E+04 0.94296E-03 -0.59733E-03 2572 0.435E-02 0.403E-01
RMM: 8 -0.159198390201E+04 -0.16680E-02 -0.24248E-03 2478 0.291E-02 0.392E-01
RMM: 9 -0.159198237353E+04 0.15285E-02 -0.18901E-03 2553 0.228E-02 0.323E-01
RMM: 10 -0.159197939125E+04 0.29823E-02 -0.14975E-03 2574 0.226E-02 0.193E-01
RMM: 11 -0.159197919852E+04 0.19273E-03 -0.78178E-04 2477 0.182E-02 0.126E-01
RMM: 12 -0.159197889284E+04 0.30567E-03 -0.32290E-04 2432 0.118E-02 0.771E-02
RMM: 13 -0.159197878616E+04 0.10668E-03 -0.10807E-04 2333 0.661E-03 0.445E-02
RMM: 14 -0.159197872760E+04 0.58570E-04 -0.41682E-05 1775 0.394E-03 0.246E-02
RMM: 15 -0.159197872393E+04 0.36699E-05 -0.18023E-05 1423 0.262E-03
1421 T= 1393. E= -.14732021E+04 F= -.15919787E+04 E0= -.15919702E+04 EK= 0.51663E+02 SP= 0.67E+02 SK= 0.11E+00
Information: wavefunction orthogonal band 1205 0.8996
Information: wavefunction orthogonal band 1206 0.8935
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159283155827E+04 -0.85283E+00 -0.14106E+00 2420 0.865E-01 0.605E-01
RMM: 2 -0.159286217834E+04 -0.30620E-01 -0.32615E-01 2894 0.314E-01 0.389E-01
RMM: 3 -0.159353710371E+04 -0.67493E+00 -0.81175E-02 2571 0.155E-01 0.485E+00
RMM: 4 -0.159287359874E+04 0.66350E+00 -0.34279E-02 2457 0.111E-01 0.792E-01
RMM: 5 -0.159293065246E+04 -0.57054E-01 -0.16201E-02 2609 0.715E-02 0.141E+00
RMM: 6 -0.159287324935E+04 0.57403E-01 -0.55243E-03 2547 0.394E-02 0.664E-01
RMM: 7 -0.159287647185E+04 -0.32225E-02 -0.53575E-03 2587 0.375E-02 0.562E-01
RMM: 8 -0.159286905671E+04 0.74151E-02 -0.29490E-03 2539 0.305E-02 0.311E-01
RMM: 9 -0.159287185733E+04 -0.28006E-02 -0.21658E-03 2579 0.233E-02 0.398E-01
RMM: 10 -0.159286549088E+04 0.63664E-02 -0.14511E-03 2558 0.221E-02 0.177E-01
RMM: 11 -0.159286572371E+04 -0.23283E-03 -0.92601E-04 2548 0.184E-02 0.140E-01
RMM: 12 -0.159286535233E+04 0.37138E-03 -0.42102E-04 2476 0.126E-02 0.915E-02
RMM: 13 -0.159286505051E+04 0.30183E-03 -0.12386E-04 2334 0.734E-03 0.423E-02
RMM: 14 -0.159286501876E+04 0.31746E-04 -0.36384E-05 1725 0.401E-03 0.238E-02
RMM: 15 -0.159286501757E+04 0.11845E-05 -0.14581E-05 1400 0.242E-03
1422 T= 1431. E= -.14732350E+04 F= -.15928650E+04 E0= -.15928588E+04 EK= 0.53085E+02 SP= 0.66E+02 SK= 0.15E+00
Information: wavefunction orthogonal band 1210 0.8865
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159420451737E+04 -0.13395E+01 -0.14485E+00 2420 0.870E-01 0.665E-01
RMM: 2 -0.159429019643E+04 -0.85679E-01 -0.35253E-01 2890 0.322E-01 0.148E+00
RMM: 3 -0.159442842722E+04 -0.13823E+00 -0.64384E-02 2613 0.142E-01 0.268E+00
RMM: 4 -0.159455370094E+04 -0.12527E+00 -0.39021E-02 2566 0.106E-01 0.345E+00
RMM: 5 -0.159425955892E+04 0.29414E+00 -0.15839E-02 2475 0.743E-02 0.851E-01
RMM: 6 -0.159426832668E+04 -0.87678E-02 -0.10834E-02 2578 0.554E-02 0.682E-01
RMM: 7 -0.159424215071E+04 0.26176E-01 -0.48946E-03 2498 0.389E-02 0.381E-01
RMM: 8 -0.159424272078E+04 -0.57007E-03 -0.26879E-03 2501 0.312E-02 0.301E-01
RMM: 9 -0.159424904212E+04 -0.63213E-02 -0.28272E-03 2643 0.259E-02 0.460E-01
RMM: 10 -0.159424085474E+04 0.81874E-02 -0.18309E-03 2579 0.238E-02 0.190E-01
RMM: 11 -0.159424101991E+04 -0.16518E-03 -0.10828E-03 2559 0.190E-02 0.161E-01
RMM: 12 -0.159424020587E+04 0.81404E-03 -0.40620E-04 2448 0.130E-02 0.828E-02
RMM: 13 -0.159424004956E+04 0.15632E-03 -0.11971E-04 2307 0.733E-03 0.452E-02
RMM: 14 -0.159424002111E+04 0.28450E-04 -0.37569E-05 1714 0.393E-03 0.312E-02
RMM: 15 -0.159424000783E+04 0.13279E-04 -0.15830E-05 1416 0.247E-03 0.177E-02
RMM: 16 -0.159424000783E+04 0.61118E-09 -0.79576E-06 1374 0.178E-03
1423 T= 1484. E= -.14732831E+04 F= -.15942400E+04 E0= -.15942320E+04 EK= 0.55060E+02 SP= 0.66E+02 SK= 0.17E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159546863578E+04 -0.12286E+01 -0.15120E+00 2420 0.877E-01 0.664E-01
RMM: 2 -0.159553766498E+04 -0.69029E-01 -0.38307E-01 2910 0.332E-01 0.108E+00
RMM: 3 -0.159583282010E+04 -0.29516E+00 -0.70049E-02 2589 0.147E-01 0.344E+00
RMM: 4 -0.159572891901E+04 0.10390E+00 -0.34138E-02 2470 0.110E-01 0.266E+00
RMM: 5 -0.159554926943E+04 0.17965E+00 -0.14268E-02 2514 0.709E-02 0.114E+00
RMM: 6 -0.159551577782E+04 0.33492E-01 -0.92892E-03 2571 0.519E-02 0.593E-01
RMM: 7 -0.159551440984E+04 0.13680E-02 -0.39096E-03 2460 0.383E-02 0.481E-01
RMM: 8 -0.159551644965E+04 -0.20398E-02 -0.35569E-03 2569 0.314E-02 0.481E-01
RMM: 9 -0.159551083127E+04 0.56184E-02 -0.23617E-03 2558 0.262E-02 0.280E-01
RMM: 10 -0.159550872142E+04 0.21098E-02 -0.12687E-03 2520 0.215E-02 0.182E-01
RMM: 11 -0.159550844462E+04 0.27679E-03 -0.71961E-04 2473 0.173E-02 0.126E-01
RMM: 12 -0.159550813535E+04 0.30927E-03 -0.28036E-04 2423 0.114E-02 0.743E-02
RMM: 13 -0.159550803451E+04 0.10085E-03 -0.92622E-05 2298 0.612E-03 0.421E-02
RMM: 14 -0.159550800369E+04 0.30819E-04 -0.35397E-05 1686 0.355E-03 0.243E-02
RMM: 15 -0.159550799715E+04 0.65351E-05 -0.14131E-05 1377 0.236E-03
1424 T= 1536. E= -.14733221E+04 F= -.15955080E+04 E0= -.15954963E+04 EK= 0.56974E+02 SP= 0.65E+02 SK= 0.16E+00
Information: wavefunction orthogonal band 1210 0.8879
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159615046697E+04 -0.64246E+00 -0.16003E+00 2420 0.913E-01 0.682E-01
RMM: 2 -0.159620331667E+04 -0.52850E-01 -0.38082E-01 2897 0.340E-01 0.864E-01
RMM: 3 -0.159671282203E+04 -0.50951E+00 -0.77438E-02 2570 0.153E-01 0.434E+00
RMM: 4 -0.159627489603E+04 0.43793E+00 -0.31500E-02 2446 0.109E-01 0.184E+00
RMM: 5 -0.159621479490E+04 0.60101E-01 -0.12841E-02 2601 0.652E-02 0.897E-01
RMM: 6 -0.159620829396E+04 0.65009E-02 -0.97319E-03 2602 0.490E-02 0.704E-01
RMM: 7 -0.159619240159E+04 0.15892E-01 -0.46433E-03 2494 0.396E-02 0.389E-01
RMM: 8 -0.159619892850E+04 -0.65269E-02 -0.34292E-03 2585 0.308E-02 0.428E-01
RMM: 9 -0.159619536000E+04 0.35685E-02 -0.26669E-03 2606 0.258E-02 0.370E-01
RMM: 10 -0.159619160260E+04 0.37574E-02 -0.19208E-03 2597 0.243E-02 0.223E-01
RMM: 11 -0.159619023056E+04 0.13720E-02 -0.91395E-04 2504 0.189E-02 0.134E-01
RMM: 12 -0.159618993239E+04 0.29817E-03 -0.30761E-04 2416 0.121E-02 0.747E-02
RMM: 13 -0.159618984822E+04 0.84168E-04 -0.97536E-05 2298 0.649E-03 0.467E-02
RMM: 14 -0.159618982998E+04 0.18241E-04 -0.33323E-05 1703 0.372E-03 0.295E-02
RMM: 15 -0.159618982388E+04 0.60979E-05 -0.14350E-05 1387 0.241E-03
1425 T= 1572. E= -.14733304E+04 F= -.15961898E+04 E0= -.15961755E+04 EK= 0.58319E+02 SP= 0.64E+02 SK= 0.14E+00
Information: wavefunction orthogonal band 1205 0.8831
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159617722875E+04 0.12601E-01 -0.16303E+00 2420 0.926E-01 0.702E-01
RMM: 2 -0.159621870816E+04 -0.41479E-01 -0.38416E-01 2891 0.344E-01 0.623E-01
RMM: 3 -0.159718221852E+04 -0.96351E+00 -0.10520E-01 2546 0.175E-01 0.601E+00
RMM: 4 -0.159623926987E+04 0.94295E+00 -0.46693E-02 2446 0.131E-01 0.874E-01
RMM: 5 -0.159624084917E+04 -0.15793E-02 -0.18388E-02 2579 0.804E-02 0.757E-01
RMM: 6 -0.159630152114E+04 -0.60672E-01 -0.99446E-03 2606 0.484E-02 0.196E+00
RMM: 7 -0.159622060193E+04 0.80919E-01 -0.74574E-03 2549 0.476E-02 0.540E-01
RMM: 8 -0.159622874243E+04 -0.81405E-02 -0.48964E-03 2591 0.381E-02 0.540E-01
RMM: 9 -0.159622016171E+04 0.85807E-02 -0.25405E-03 2519 0.272E-02 0.329E-01
RMM: 10 -0.159621738673E+04 0.27750E-02 -0.15774E-03 2524 0.241E-02 0.200E-01
RMM: 11 -0.159621745399E+04 -0.67259E-04 -0.99381E-04 2512 0.194E-02 0.149E-01
RMM: 12 -0.159621695421E+04 0.49977E-03 -0.48674E-04 2475 0.138E-02 0.124E-01
RMM: 13 -0.159621665717E+04 0.29705E-03 -0.15530E-04 2340 0.876E-03 0.581E-02
RMM: 14 -0.159621661498E+04 0.42184E-04 -0.48469E-05 1896 0.450E-03 0.353E-02
RMM: 15 -0.159621660040E+04 0.14588E-04 -0.20025E-05 1477 0.280E-03 0.186E-02
RMM: 16 -0.159621659822E+04 0.21757E-05 -0.80550E-06 1373 0.181E-03
1426 T= 1590. E= -.14733160E+04 F= -.15962166E+04 E0= -.15961997E+04 EK= 0.58974E+02 SP= 0.64E+02 SK= 0.11E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159577862648E+04 0.43797E+00 -0.16386E+00 2420 0.923E-01 0.678E-01
RMM: 2 -0.159595433598E+04 -0.17571E+00 -0.42654E-01 2904 0.348E-01 0.226E+00
RMM: 3 -0.159591765680E+04 0.36679E-01 -0.71481E-02 2585 0.151E-01 0.198E+00
RMM: 4 -0.159588616366E+04 0.31493E-01 -0.27678E-02 2622 0.940E-02 0.122E+00
RMM: 5 -0.159588769708E+04 -0.15334E-02 -0.11819E-02 2601 0.572E-02 0.180E+00
RMM: 6 -0.159583279487E+04 0.54902E-01 -0.94668E-03 2537 0.525E-02 0.623E-01
RMM: 7 -0.159582662126E+04 0.61736E-02 -0.46079E-03 2492 0.404E-02 0.474E-01
RMM: 8 -0.159583978787E+04 -0.13167E-01 -0.48742E-03 2653 0.342E-02 0.586E-01
RMM: 9 -0.159582478050E+04 0.15007E-01 -0.33502E-03 2629 0.298E-02 0.329E-01
RMM: 10 -0.159582266049E+04 0.21200E-02 -0.14418E-03 2487 0.241E-02 0.153E-01
RMM: 11 -0.159582241114E+04 0.24935E-03 -0.68306E-04 2450 0.169E-02 0.120E-01
RMM: 12 -0.159582233368E+04 0.77459E-04 -0.28305E-04 2430 0.107E-02 0.714E-02
RMM: 13 -0.159582211675E+04 0.21693E-03 -0.80656E-05 2233 0.581E-03 0.434E-02
RMM: 14 -0.159582208891E+04 0.27837E-04 -0.27981E-05 1619 0.330E-03 0.273E-02
RMM: 15 -0.159582207760E+04 0.11315E-04 -0.10333E-05 1374 0.205E-03 0.146E-02
RMM: 16 -0.159582207658E+04 0.10188E-05 -0.56227E-06 1356 0.149E-03
1427 T= 1594. E= -.14733025E+04 F= -.15958221E+04 E0= -.15958006E+04 EK= 0.59124E+02 SP= 0.63E+02 SK= 0.76E-01
Information: wavefunction orthogonal band 1209 0.8943
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159517577283E+04 0.64630E+00 -0.16108E+00 2420 0.925E-01 0.665E-01
RMM: 2 -0.159530995220E+04 -0.13418E+00 -0.41744E-01 2914 0.341E-01 0.167E+00
RMM: 3 -0.159535834796E+04 -0.48396E-01 -0.68182E-02 2612 0.146E-01 0.250E+00
RMM: 4 -0.159541825908E+04 -0.59911E-01 -0.51319E-02 2559 0.118E-01 0.201E+00
RMM: 5 -0.159544184257E+04 -0.23583E-01 -0.24320E-02 2486 0.864E-02 0.279E+00
RMM: 6 -0.159522302002E+04 0.21882E+00 -0.10171E-02 2484 0.597E-02 0.603E-01
RMM: 7 -0.159522966703E+04 -0.66470E-02 -0.80419E-03 2595 0.475E-02 0.569E-01
RMM: 8 -0.159522634850E+04 0.33185E-02 -0.48659E-03 2557 0.363E-02 0.526E-01
RMM: 9 -0.159521900062E+04 0.73479E-02 -0.21331E-03 2478 0.283E-02 0.199E-01
RMM: 10 -0.159521890640E+04 0.94221E-04 -0.12263E-03 2454 0.229E-02 0.182E-01
RMM: 11 -0.159521868247E+04 0.22393E-03 -0.64256E-04 2443 0.173E-02 0.137E-01
RMM: 12 -0.159521853706E+04 0.14540E-03 -0.29576E-04 2440 0.112E-02 0.798E-02
RMM: 13 -0.159521835829E+04 0.17877E-03 -0.10162E-04 2297 0.646E-03 0.398E-02
RMM: 14 -0.159521833594E+04 0.22350E-04 -0.43771E-05 1739 0.378E-03 0.277E-02
RMM: 15 -0.159521832453E+04 0.11414E-04 -0.18301E-05 1459 0.252E-03 0.178E-02
RMM: 16 -0.159521831967E+04 0.48573E-05 -0.81426E-06 1371 0.178E-03
1428 T= 1590. E= -.14732861E+04 F= -.15952183E+04 E0= -.15951907E+04 EK= 0.58976E+02 SP= 0.63E+02 SK= 0.51E-01
Information: wavefunction orthogonal band 1208 0.8906
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159450875987E+04 0.70956E+00 -0.15561E+00 2420 0.909E-01 0.665E-01
RMM: 2 -0.159474512603E+04 -0.23637E+00 -0.41171E-01 2900 0.335E-01 0.278E+00
RMM: 3 -0.159459944552E+04 0.14568E+00 -0.67101E-02 2598 0.146E-01 0.151E+00
RMM: 4 -0.159461915855E+04 -0.19713E-01 -0.32830E-02 2544 0.104E-01 0.195E+00
RMM: 5 -0.159461685057E+04 0.23080E-02 -0.15963E-02 2504 0.742E-02 0.162E+00
RMM: 6 -0.159456670675E+04 0.50144E-01 -0.71907E-03 2537 0.464E-02 0.645E-01
RMM: 7 -0.159455431735E+04 0.12389E-01 -0.44984E-03 2550 0.374E-02 0.406E-01
RMM: 8 -0.159455774344E+04 -0.34261E-02 -0.37571E-03 2592 0.330E-02 0.496E-01
RMM: 9 -0.159455512156E+04 0.26219E-02 -0.29797E-03 2629 0.278E-02 0.330E-01
RMM: 10 -0.159455070863E+04 0.44129E-02 -0.16104E-03 2554 0.234E-02 0.184E-01
RMM: 11 -0.159455044637E+04 0.26225E-03 -0.69897E-04 2461 0.169E-02 0.139E-01
RMM: 12 -0.159454993722E+04 0.50915E-03 -0.27615E-04 2431 0.111E-02 0.668E-02
RMM: 13 -0.159454983459E+04 0.10262E-03 -0.88568E-05 2279 0.627E-03 0.355E-02
RMM: 14 -0.159454982046E+04 0.14131E-04 -0.34804E-05 1686 0.367E-03 0.234E-02
RMM: 15 -0.159454981419E+04 0.62745E-05 -0.14344E-05 1374 0.237E-03
1429 T= 1581. E= -.14732820E+04 F= -.15945498E+04 E0= -.15945166E+04 EK= 0.58663E+02 SP= 0.63E+02 SK= 0.32E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159379970350E+04 0.75012E+00 -0.15438E+00 2421 0.895E-01 0.683E-01
RMM: 2 -0.159402590699E+04 -0.22620E+00 -0.42079E-01 2920 0.334E-01 0.242E+00
RMM: 3 -0.159390976421E+04 0.11614E+00 -0.66597E-02 2588 0.146E-01 0.177E+00
RMM: 4 -0.159401878789E+04 -0.10902E+00 -0.52579E-02 2573 0.121E-01 0.219E+00
RMM: 5 -0.159395436297E+04 0.64425E-01 -0.23468E-02 2473 0.887E-02 0.204E+00
RMM: 6 -0.159384890491E+04 0.10546E+00 -0.83329E-03 2558 0.516E-02 0.608E-01
RMM: 7 -0.159385663057E+04 -0.77257E-02 -0.61477E-03 2588 0.409E-02 0.531E-01
RMM: 8 -0.159384674073E+04 0.98898E-02 -0.37568E-03 2540 0.327E-02 0.469E-01
RMM: 9 -0.159384327872E+04 0.34620E-02 -0.23083E-03 2526 0.290E-02 0.249E-01
RMM: 10 -0.159384290567E+04 0.37305E-03 -0.12643E-03 2491 0.228E-02 0.173E-01
RMM: 11 -0.159384262253E+04 0.28314E-03 -0.64907E-04 2454 0.169E-02 0.134E-01
RMM: 12 -0.159384249655E+04 0.12598E-03 -0.30018E-04 2430 0.113E-02 0.842E-02
RMM: 13 -0.159384228554E+04 0.21101E-03 -0.10407E-04 2305 0.671E-03 0.388E-02
RMM: 14 -0.159384226339E+04 0.22143E-04 -0.43868E-05 1750 0.384E-03 0.266E-02
RMM: 15 -0.159384225002E+04 0.13378E-04 -0.16169E-05 1404 0.250E-03 0.165E-02
RMM: 16 -0.159384224805E+04 0.19699E-05 -0.79617E-06 1372 0.176E-03
1430 T= 1570. E= -.14732686E+04 F= -.15938422E+04 E0= -.15938052E+04 EK= 0.58240E+02 SP= 0.62E+02 SK= 0.19E-01
Information: wavefunction orthogonal band 1210 0.8973
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159308623838E+04 0.75601E+00 -0.16041E+00 2421 0.905E-01 0.688E-01
RMM: 2 -0.159321492072E+04 -0.12868E+00 -0.43542E-01 2924 0.339E-01 0.155E+00
RMM: 3 -0.159331707486E+04 -0.10215E+00 -0.69983E-02 2596 0.147E-01 0.270E+00
RMM: 4 -0.159333574082E+04 -0.18666E-01 -0.57458E-02 2527 0.128E-01 0.241E+00
RMM: 5 -0.159313953618E+04 0.19620E+00 -0.20215E-02 2442 0.901E-02 0.553E-01
RMM: 6 -0.159323292728E+04 -0.93391E-01 -0.11557E-02 2648 0.508E-02 0.199E+00
RMM: 7 -0.159313873733E+04 0.94190E-01 -0.63526E-03 2504 0.439E-02 0.491E-01
RMM: 8 -0.159314111540E+04 -0.23781E-02 -0.53752E-03 2595 0.386E-02 0.615E-01
RMM: 9 -0.159313251485E+04 0.86005E-02 -0.28467E-03 2518 0.317E-02 0.279E-01
RMM: 10 -0.159313161301E+04 0.90184E-03 -0.14027E-03 2472 0.243E-02 0.180E-01
RMM: 11 -0.159313150181E+04 0.11120E-03 -0.73706E-04 2447 0.181E-02 0.156E-01
RMM: 12 -0.159313123575E+04 0.26606E-03 -0.32792E-04 2424 0.125E-02 0.983E-02
RMM: 13 -0.159313110136E+04 0.13439E-03 -0.11721E-04 2301 0.737E-03 0.603E-02
RMM: 14 -0.159313107079E+04 0.30563E-04 -0.44429E-05 1797 0.432E-03 0.346E-02
RMM: 15 -0.159313106087E+04 0.99240E-05 -0.20858E-05 1504 0.274E-03
1431 T= 1556. E= -.14732603E+04 F= -.15931311E+04 E0= -.15930942E+04 EK= 0.57739E+02 SP= 0.62E+02 SK= 0.10E-01
Information: wavefunction orthogonal band 1208 0.8847
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159245452468E+04 0.67655E+00 -0.16207E+00 2420 0.913E-01 0.690E-01
RMM: 2 -0.159254253437E+04 -0.88010E-01 -0.42149E-01 2911 0.341E-01 0.150E+00
RMM: 3 -0.159277802257E+04 -0.23549E+00 -0.75223E-02 2587 0.152E-01 0.341E+00
RMM: 4 -0.159270262550E+04 0.75397E-01 -0.57859E-02 2606 0.121E-01 0.234E+00
RMM: 5 -0.159256905460E+04 0.13357E+00 -0.22127E-02 2462 0.878E-02 0.155E+00
RMM: 6 -0.159251696271E+04 0.52092E-01 -0.90377E-03 2557 0.509E-02 0.928E-01
RMM: 7 -0.159250463374E+04 0.12329E-01 -0.79201E-03 2629 0.441E-02 0.394E-01
RMM: 8 -0.159251554731E+04 -0.10914E-01 -0.59343E-03 2642 0.379E-02 0.665E-01
RMM: 9 -0.159249988516E+04 0.15662E-01 -0.28955E-03 2522 0.308E-02 0.297E-01
RMM: 10 -0.159249976478E+04 0.12038E-03 -0.17778E-03 2535 0.256E-02 0.232E-01
RMM: 11 -0.159249951859E+04 0.24619E-03 -0.11107E-03 2521 0.201E-02 0.193E-01
RMM: 12 -0.159249865501E+04 0.86358E-03 -0.45313E-04 2455 0.141E-02 0.902E-02
RMM: 13 -0.159249851549E+04 0.13952E-03 -0.14227E-04 2328 0.814E-03 0.457E-02
RMM: 14 -0.159249849873E+04 0.16761E-04 -0.55190E-05 1972 0.452E-03 0.348E-02
RMM: 15 -0.159249848783E+04 0.10901E-04 -0.24379E-05 1563 0.299E-03 0.223E-02
RMM: 16 -0.159249848377E+04 0.40587E-05 -0.11439E-05 1370 0.211E-03
1432 T= 1544. E= -.14732496E+04 F= -.15924985E+04 E0= -.15924671E+04 EK= 0.57265E+02 SP= 0.62E+02 SK= 0.55E-02
Information: wavefunction orthogonal band 1205 0.8898
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159202597985E+04 0.47251E+00 -0.16048E+00 2420 0.905E-01 0.662E-01
RMM: 2 -0.159211834404E+04 -0.92364E-01 -0.42595E-01 2909 0.341E-01 0.133E+00
RMM: 3 -0.159227553947E+04 -0.15720E+00 -0.69907E-02 2628 0.146E-01 0.296E+00
RMM: 4 -0.159220131994E+04 0.74220E-01 -0.41532E-02 2530 0.112E-01 0.156E+00
RMM: 5 -0.159221770137E+04 -0.16381E-01 -0.18520E-02 2511 0.764E-02 0.227E+00
RMM: 6 -0.159208076378E+04 0.13694E+00 -0.95435E-03 2494 0.550E-02 0.838E-01
RMM: 7 -0.159207549309E+04 0.52707E-02 -0.63028E-03 2566 0.450E-02 0.388E-01
RMM: 8 -0.159208467778E+04 -0.91847E-02 -0.47685E-03 2591 0.344E-02 0.659E-01
RMM: 9 -0.159207085360E+04 0.13824E-01 -0.27271E-03 2531 0.306E-02 0.252E-01
RMM: 10 -0.159207103689E+04 -0.18329E-03 -0.15625E-03 2518 0.245E-02 0.204E-01
RMM: 11 -0.159207099291E+04 0.43974E-04 -0.96489E-04 2511 0.189E-02 0.186E-01
RMM: 12 -0.159207025389E+04 0.73902E-03 -0.44140E-04 2439 0.138E-02 0.750E-02
RMM: 13 -0.159207014891E+04 0.10498E-03 -0.12758E-04 2323 0.764E-03 0.615E-02
RMM: 14 -0.159207008803E+04 0.60880E-04 -0.53857E-05 1924 0.437E-03 0.273E-02
RMM: 15 -0.159207008278E+04 0.52500E-05 -0.18671E-05 1455 0.273E-03
1433 T= 1535. E= -.14732413E+04 F= -.15920701E+04 E0= -.15920475E+04 EK= 0.56950E+02 SP= 0.62E+02 SK= 0.27E-02
Information: wavefunction orthogonal band 1210 0.8992
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159186544103E+04 0.20465E+00 -0.15365E+00 2420 0.882E-01 0.658E-01
RMM: 2 -0.159198046252E+04 -0.11502E+00 -0.40836E-01 2901 0.335E-01 0.172E+00
RMM: 3 -0.159205737401E+04 -0.76911E-01 -0.69054E-02 2609 0.147E-01 0.241E+00
RMM: 4 -0.159204262787E+04 0.14746E-01 -0.27673E-02 2535 0.982E-02 0.246E+00
RMM: 5 -0.159192050381E+04 0.12212E+00 -0.10339E-02 2545 0.599E-02 0.631E-01
RMM: 6 -0.159192479812E+04 -0.42943E-02 -0.73266E-03 2626 0.445E-02 0.534E-01
RMM: 7 -0.159191127799E+04 0.13520E-01 -0.38643E-03 2510 0.338E-02 0.422E-01
RMM: 8 -0.159191564804E+04 -0.43700E-02 -0.31875E-03 2610 0.292E-02 0.405E-01
RMM: 9 -0.159191241844E+04 0.32296E-02 -0.21796E-03 2597 0.236E-02 0.410E-01
RMM: 10 -0.159190865466E+04 0.37638E-02 -0.14690E-03 2552 0.229E-02 0.199E-01
RMM: 11 -0.159190852214E+04 0.13252E-03 -0.78555E-04 2488 0.180E-02 0.128E-01
RMM: 12 -0.159190824676E+04 0.27539E-03 -0.30906E-04 2418 0.119E-02 0.807E-02
RMM: 13 -0.159190811901E+04 0.12775E-03 -0.91063E-05 2295 0.638E-03 0.394E-02
RMM: 14 -0.159190808603E+04 0.32975E-04 -0.30655E-05 1669 0.359E-03 0.270E-02
RMM: 15 -0.159190807823E+04 0.78055E-05 -0.12567E-05 1372 0.229E-03
1434 T= 1532. E= -.14732492E+04 F= -.15919081E+04 E0= -.15918947E+04 EK= 0.56852E+02 SP= 0.62E+02 SK= 0.11E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159188394057E+04 0.24145E-01 -0.14705E+00 2420 0.861E-01 0.630E-01
RMM: 2 -0.159198429073E+04 -0.10035E+00 -0.39192E-01 2904 0.328E-01 0.159E+00
RMM: 3 -0.159207218388E+04 -0.87893E-01 -0.65153E-02 2631 0.142E-01 0.253E+00
RMM: 4 -0.159205090579E+04 0.21278E-01 -0.33316E-02 2567 0.103E-01 0.155E+00
RMM: 5 -0.159204837786E+04 0.25279E-02 -0.16295E-02 2510 0.688E-02 0.245E+00
RMM: 6 -0.159193237144E+04 0.11601E+00 -0.11895E-02 2524 0.620E-02 0.703E-01
RMM: 7 -0.159192667872E+04 0.56927E-02 -0.39624E-03 2456 0.415E-02 0.381E-01
RMM: 8 -0.159194116059E+04 -0.14482E-01 -0.42510E-03 2596 0.324E-02 0.638E-01
RMM: 9 -0.159192499158E+04 0.16169E-01 -0.27195E-03 2574 0.287E-02 0.236E-01
RMM: 10 -0.159192481425E+04 0.17733E-03 -0.13177E-03 2496 0.230E-02 0.199E-01
RMM: 11 -0.159192464898E+04 0.16527E-03 -0.75094E-04 2465 0.179E-02 0.124E-01
RMM: 12 -0.159192453111E+04 0.11787E-03 -0.35712E-04 2457 0.118E-02 0.798E-02
RMM: 13 -0.159192427920E+04 0.25192E-03 -0.12087E-04 2335 0.694E-03 0.496E-02
RMM: 14 -0.159192423847E+04 0.40731E-04 -0.52052E-05 1895 0.423E-03 0.311E-02
RMM: 15 -0.159192422906E+04 0.94058E-05 -0.19667E-05 1458 0.271E-03
1435 T= 1534. E= -.14732637E+04 F= -.15919242E+04 E0= -.15919185E+04 EK= 0.56895E+02 SP= 0.62E+02 SK= 0.23E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159189188267E+04 0.32356E-01 -0.15040E+00 2420 0.865E-01 0.651E-01
RMM: 2 -0.159202099135E+04 -0.12911E+00 -0.42255E-01 2923 0.333E-01 0.193E+00
RMM: 3 -0.159205209372E+04 -0.31102E-01 -0.65136E-02 2624 0.144E-01 0.215E+00
RMM: 4 -0.159200399884E+04 0.48095E-01 -0.33332E-02 2628 0.973E-02 0.170E+00
RMM: 5 -0.159202443767E+04 -0.20439E-01 -0.15163E-02 2510 0.701E-02 0.173E+00
RMM: 6 -0.159195937641E+04 0.65061E-01 -0.92245E-03 2546 0.504E-02 0.793E-01
RMM: 7 -0.159193783203E+04 0.21544E-01 -0.45755E-03 2504 0.398E-02 0.345E-01
RMM: 8 -0.159195892899E+04 -0.21097E-01 -0.60629E-03 2695 0.368E-02 0.780E-01
RMM: 9 -0.159193597310E+04 0.22956E-01 -0.38623E-03 2618 0.335E-02 0.290E-01
RMM: 10 -0.159193628807E+04 -0.31497E-03 -0.21282E-03 2559 0.270E-02 0.236E-01
RMM: 11 -0.159193561354E+04 0.67453E-03 -0.10353E-03 2491 0.199E-02 0.160E-01
RMM: 12 -0.159193497076E+04 0.64279E-03 -0.40330E-04 2421 0.134E-02 0.710E-02
RMM: 13 -0.159193488494E+04 0.85818E-04 -0.11563E-04 2318 0.737E-03 0.430E-02
RMM: 14 -0.159193486877E+04 0.16167E-04 -0.44718E-05 1811 0.414E-03 0.295E-02
RMM: 15 -0.159193486592E+04 0.28505E-05 -0.18401E-05 1459 0.258E-03
1436 T= 1534. E= -.14732645E+04 F= -.15919349E+04 E0= -.15919333E+04 EK= 0.56914E+02 SP= 0.62E+02 SK= 0.13E-04
Information: wavefunction orthogonal band 1208 0.8966
Information: wavefunction orthogonal band 1209 0.8954
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159181900885E+04 0.11586E+00 -0.15286E+00 2421 0.869E-01 0.664E-01
RMM: 2 -0.159203630256E+04 -0.21729E+00 -0.43016E-01 2908 0.335E-01 0.266E+00
RMM: 3 -0.159193374306E+04 0.10256E+00 -0.68573E-02 2584 0.149E-01 0.179E+00
RMM: 4 -0.159204683192E+04 -0.11309E+00 -0.32841E-02 2606 0.101E-01 0.226E+00
RMM: 5 -0.159188402919E+04 0.16280E+00 -0.12411E-02 2476 0.633E-02 0.124E+00
RMM: 6 -0.159187400565E+04 0.10024E-01 -0.92587E-03 2550 0.542E-02 0.614E-01
RMM: 7 -0.159186678171E+04 0.72239E-02 -0.42816E-03 2490 0.377E-02 0.470E-01
RMM: 8 -0.159187758806E+04 -0.10806E-01 -0.46707E-03 2639 0.344E-02 0.585E-01
RMM: 9 -0.159186521905E+04 0.12369E-01 -0.33861E-03 2625 0.301E-02 0.366E-01
RMM: 10 -0.159186269293E+04 0.25261E-02 -0.17530E-03 2518 0.260E-02 0.196E-01
RMM: 11 -0.159186274783E+04 -0.54903E-04 -0.87687E-04 2466 0.191E-02 0.143E-01
RMM: 12 -0.159186226202E+04 0.48582E-03 -0.35952E-04 2441 0.121E-02 0.825E-02
RMM: 13 -0.159186207947E+04 0.18255E-03 -0.11034E-04 2307 0.701E-03 0.464E-02
RMM: 14 -0.159186204455E+04 0.34918E-04 -0.43357E-05 1824 0.418E-03 0.301E-02
RMM: 15 -0.159186203906E+04 0.54926E-05 -0.19527E-05 1458 0.272E-03
1437 T= 1532. E= -.14732462E+04 F= -.15918620E+04 E0= -.15918598E+04 EK= 0.56838E+02 SP= 0.62E+02 SK= 0.48E-03
Information: wavefunction orthogonal band 1210 0.8885
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159180175711E+04 0.60287E-01 -0.15416E+00 2420 0.875E-01 0.649E-01
RMM: 2 -0.159188016312E+04 -0.78406E-01 -0.42565E-01 2919 0.332E-01 0.128E+00
RMM: 3 -0.159206836266E+04 -0.18820E+00 -0.67182E-02 2636 0.144E-01 0.295E+00
RMM: 4 -0.159187028647E+04 0.19808E+00 -0.24560E-02 2503 0.942E-02 0.113E+00
RMM: 5 -0.159187987147E+04 -0.95850E-02 -0.11450E-02 2514 0.637E-02 0.142E+00
RMM: 6 -0.159188448135E+04 -0.46099E-02 -0.74808E-03 2592 0.429E-02 0.949E-01
RMM: 7 -0.159184861508E+04 0.35866E-01 -0.41967E-03 2517 0.369E-02 0.410E-01
RMM: 8 -0.159185739049E+04 -0.87754E-02 -0.40935E-03 2624 0.326E-02 0.548E-01
RMM: 9 -0.159184668747E+04 0.10703E-01 -0.25895E-03 2588 0.272E-02 0.305E-01
RMM: 10 -0.159184568218E+04 0.10053E-02 -0.15578E-03 2535 0.248E-02 0.188E-01
RMM: 11 -0.159184593654E+04 -0.25436E-03 -0.99080E-04 2527 0.191E-02 0.183E-01
RMM: 12 -0.159184508484E+04 0.85169E-03 -0.42447E-04 2458 0.133E-02 0.750E-02
RMM: 13 -0.159184496518E+04 0.11967E-03 -0.11564E-04 2313 0.730E-03 0.456E-02
RMM: 14 -0.159184493881E+04 0.26369E-04 -0.41643E-05 1759 0.401E-03 0.273E-02
RMM: 15 -0.159184493233E+04 0.64819E-05 -0.14625E-05 1378 0.246E-03
1438 T= 1531. E= -.14732345E+04 F= -.15918449E+04 E0= -.15918378E+04 EK= 0.56781E+02 SP= 0.62E+02 SK= 0.15E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159197710064E+04 -0.13216E+00 -0.15019E+00 2420 0.869E-01 0.657E-01
RMM: 2 -0.159202584275E+04 -0.48742E-01 -0.41466E-01 2933 0.326E-01 0.762E-01
RMM: 3 -0.159264618337E+04 -0.62034E+00 -0.85913E-02 2565 0.161E-01 0.502E+00
RMM: 4 -0.159204584111E+04 0.60034E+00 -0.36411E-02 2449 0.116E-01 0.989E-01
RMM: 5 -0.159209605556E+04 -0.50214E-01 -0.16699E-02 2542 0.769E-02 0.177E+00
RMM: 6 -0.159205134542E+04 0.44710E-01 -0.79996E-03 2597 0.462E-02 0.915E-01
RMM: 7 -0.159202362491E+04 0.27721E-01 -0.51690E-03 2541 0.396E-02 0.443E-01
RMM: 8 -0.159203676093E+04 -0.13136E-01 -0.40629E-03 2601 0.333E-02 0.629E-01
RMM: 9 -0.159202109130E+04 0.15670E-01 -0.24566E-03 2567 0.263E-02 0.262E-01
RMM: 10 -0.159202016524E+04 0.92605E-03 -0.11472E-03 2459 0.223E-02 0.169E-01
RMM: 11 -0.159202013593E+04 0.29319E-04 -0.73021E-04 2457 0.181E-02 0.154E-01
RMM: 12 -0.159201997582E+04 0.16010E-03 -0.30563E-04 2424 0.121E-02 0.102E-01
RMM: 13 -0.159201983595E+04 0.13987E-03 -0.10674E-04 2303 0.710E-03 0.379E-02
RMM: 14 -0.159201983084E+04 0.51037E-05 -0.40683E-05 1739 0.381E-03
1439 T= 1533. E= -.14732353E+04 F= -.15920198E+04 E0= -.15920047E+04 EK= 0.56874E+02 SP= 0.62E+02 SK= 0.32E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159226482583E+04 -0.24499E+00 -0.14764E+00 2420 0.860E-01 0.690E-01
RMM: 2 -0.159240805046E+04 -0.14322E+00 -0.41541E-01 2936 0.325E-01 0.177E+00
RMM: 3 -0.159246131207E+04 -0.53262E-01 -0.67163E-02 2570 0.146E-01 0.257E+00
RMM: 4 -0.159254810677E+04 -0.86795E-01 -0.54048E-02 2514 0.127E-01 0.329E+00
RMM: 5 -0.159273537093E+04 -0.18726E+00 -0.38522E-02 2536 0.105E-01 0.370E+00
RMM: 6 -0.159231531147E+04 0.42006E+00 -0.16249E-02 2472 0.783E-02 0.613E-01
RMM: 7 -0.159231479995E+04 0.51152E-03 -0.65925E-03 2528 0.498E-02 0.422E-01
RMM: 8 -0.159232288452E+04 -0.80846E-02 -0.54176E-03 2560 0.370E-02 0.646E-01
RMM: 9 -0.159230914089E+04 0.13744E-01 -0.30341E-03 2534 0.305E-02 0.290E-01
RMM: 10 -0.159230779943E+04 0.13415E-02 -0.12063E-03 2441 0.226E-02 0.177E-01
RMM: 11 -0.159230781625E+04 -0.16823E-04 -0.71635E-04 2460 0.176E-02 0.156E-01
RMM: 12 -0.159230763641E+04 0.17985E-03 -0.35406E-04 2423 0.129E-02 0.964E-02
RMM: 13 -0.159230756243E+04 0.73979E-04 -0.13572E-04 2322 0.781E-03 0.541E-02
RMM: 14 -0.159230753295E+04 0.29477E-04 -0.61533E-05 1963 0.456E-03 0.296E-02
RMM: 15 -0.159230752454E+04 0.84103E-05 -0.21411E-05 1540 0.279E-03
1440 T= 1537. E= -.14732519E+04 F= -.15923075E+04 E0= -.15922826E+04 EK= 0.57033E+02 SP= 0.62E+02 SK= 0.58E-02
Information: wavefunction orthogonal band 1205 0.8940
Information: wavefunction orthogonal band 1209 0.8978
Information: wavefunction orthogonal band 1210 0.8813
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159243886394E+04 -0.13133E+00 -0.14695E+00 2420 0.868E-01 0.709E-01
RMM: 2 -0.159274496969E+04 -0.30611E+00 -0.39629E-01 2895 0.328E-01 0.301E+00
RMM: 3 -0.159255310872E+04 0.19186E+00 -0.72026E-02 2562 0.152E-01 0.199E+00
RMM: 4 -0.159295524257E+04 -0.40213E+00 -0.74324E-02 2552 0.138E-01 0.428E+00
RMM: 5 -0.159281002947E+04 0.14521E+00 -0.45207E-02 2565 0.108E-01 0.278E+00
RMM: 6 -0.159249237048E+04 0.31766E+00 -0.20523E-02 2504 0.848E-02 0.793E-01
RMM: 7 -0.159248168863E+04 0.10682E-01 -0.10369E-02 2558 0.554E-02 0.333E-01
RMM: 8 -0.159251194000E+04 -0.30251E-01 -0.75607E-03 2582 0.418E-02 0.881E-01
RMM: 9 -0.159247968280E+04 0.32257E-01 -0.37347E-03 2521 0.340E-02 0.257E-01
RMM: 10 -0.159247948424E+04 0.19857E-03 -0.15812E-03 2456 0.253E-02 0.243E-01
RMM: 11 -0.159247914332E+04 0.34091E-03 -0.96211E-04 2470 0.200E-02 0.182E-01
RMM: 12 -0.159247876988E+04 0.37344E-03 -0.41990E-04 2419 0.142E-02 0.731E-02
RMM: 13 -0.159247871809E+04 0.51784E-04 -0.15141E-04 2359 0.790E-03 0.502E-02
RMM: 14 -0.159247871063E+04 0.74686E-05 -0.63183E-05 1979 0.447E-03
1441 T= 1538. E= -.14732605E+04 F= -.15924787E+04 E0= -.15924445E+04 EK= 0.57049E+02 SP= 0.62E+02 SK= 0.94E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159240693531E+04 0.71783E-01 -0.15085E+00 2420 0.892E-01 0.724E-01
RMM: 2 -0.159244986289E+04 -0.42928E-01 -0.38277E-01 2923 0.328E-01 0.653E-01
RMM: 3 -0.159360054212E+04 -0.11507E+01 -0.10333E-01 2569 0.170E-01 0.646E+00
RMM: 4 -0.159250765282E+04 0.10929E+01 -0.52593E-02 2457 0.137E-01 0.184E+00
RMM: 5 -0.159266420271E+04 -0.15655E+00 -0.29856E-02 2549 0.954E-02 0.300E+00
RMM: 6 -0.159248317778E+04 0.18102E+00 -0.15808E-02 2508 0.706E-02 0.975E-01
RMM: 7 -0.159245380100E+04 0.29377E-01 -0.75157E-03 2493 0.516E-02 0.534E-01
RMM: 8 -0.159246584102E+04 -0.12040E-01 -0.59484E-03 2573 0.405E-02 0.651E-01
RMM: 9 -0.159244985984E+04 0.15981E-01 -0.34722E-03 2554 0.307E-02 0.300E-01
RMM: 10 -0.159244738347E+04 0.24764E-02 -0.15209E-03 2480 0.243E-02 0.191E-01
RMM: 11 -0.159244814481E+04 -0.76134E-03 -0.12867E-03 2561 0.203E-02 0.225E-01
RMM: 12 -0.159244664200E+04 0.15028E-02 -0.68723E-04 2506 0.164E-02 0.100E-01
RMM: 13 -0.159244647462E+04 0.16738E-03 -0.19544E-04 2342 0.951E-03 0.553E-02
RMM: 14 -0.159244645174E+04 0.22879E-04 -0.65323E-05 2064 0.509E-03 0.376E-02
RMM: 15 -0.159244644037E+04 0.11376E-04 -0.28950E-05 1617 0.306E-03 0.231E-02
RMM: 16 -0.159244643356E+04 0.68092E-05 -0.10720E-05 1372 0.202E-03
1442 T= 1533. E= -.14732412E+04 F= -.15924464E+04 E0= -.15924066E+04 EK= 0.56854E+02 SP= 0.62E+02 SK= 0.14E-01
Information: wavefunction orthogonal band 1201 0.8973
Information: wavefunction orthogonal band 1202 0.8984
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159233321222E+04 0.11323E+00 -0.14874E+00 2420 0.893E-01 0.662E-01
RMM: 2 -0.159244438663E+04 -0.11117E+00 -0.37874E-01 2902 0.326E-01 0.137E+00
RMM: 3 -0.159257669444E+04 -0.13231E+00 -0.66719E-02 2643 0.141E-01 0.289E+00
RMM: 4 -0.159265990967E+04 -0.83215E-01 -0.55550E-02 2508 0.125E-01 0.307E+00
RMM: 5 -0.159274739838E+04 -0.87489E-01 -0.37938E-02 2547 0.102E-01 0.385E+00
RMM: 6 -0.159238997548E+04 0.35742E+00 -0.20917E-02 2514 0.848E-02 0.893E-01
RMM: 7 -0.159237695735E+04 0.13018E-01 -0.85013E-03 2509 0.563E-02 0.375E-01
RMM: 8 -0.159238855247E+04 -0.11595E-01 -0.58963E-03 2552 0.381E-02 0.688E-01
RMM: 9 -0.159237312382E+04 0.15429E-01 -0.29803E-03 2497 0.324E-02 0.296E-01
RMM: 10 -0.159237262160E+04 0.50222E-03 -0.14886E-03 2479 0.247E-02 0.188E-01
RMM: 11 -0.159237280779E+04 -0.18618E-03 -0.88341E-04 2465 0.193E-02 0.152E-01
RMM: 12 -0.159237258463E+04 0.22316E-03 -0.54201E-04 2501 0.139E-02 0.127E-01
RMM: 13 -0.159237214958E+04 0.43505E-03 -0.19009E-04 2328 0.922E-03 0.531E-02
RMM: 14 -0.159237210896E+04 0.40625E-04 -0.69434E-05 2119 0.523E-03 0.312E-02
RMM: 15 -0.159237210787E+04 0.10850E-05 -0.25570E-05 1591 0.307E-03
1443 T= 1525. E= -.14732310E+04 F= -.15923721E+04 E0= -.15923320E+04 EK= 0.56578E+02 SP= 0.63E+02 SK= 0.18E-01
Information: wavefunction orthogonal band 1209 0.8716
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159236544308E+04 0.66659E-02 -0.13793E+00 2420 0.859E-01 0.618E-01
RMM: 2 -0.159255729798E+04 -0.19185E+00 -0.37308E-01 2899 0.316E-01 0.253E+00
RMM: 3 -0.159246082281E+04 0.96475E-01 -0.61770E-02 2592 0.141E-01 0.162E+00
RMM: 4 -0.159309116805E+04 -0.63035E+00 -0.52765E-02 2580 0.115E-01 0.495E+00
RMM: 5 -0.159241977032E+04 0.67140E+00 -0.25186E-02 2497 0.912E-02 0.942E-01
RMM: 6 -0.159241439631E+04 0.53740E-02 -0.11280E-02 2532 0.635E-02 0.574E-01
RMM: 7 -0.159241073121E+04 0.36651E-02 -0.51709E-03 2545 0.374E-02 0.468E-01
RMM: 8 -0.159242388298E+04 -0.13152E-01 -0.51299E-03 2638 0.349E-02 0.633E-01
RMM: 9 -0.159240458985E+04 0.19293E-01 -0.28112E-03 2560 0.279E-02 0.267E-01
RMM: 10 -0.159240351364E+04 0.10762E-02 -0.12178E-03 2473 0.225E-02 0.164E-01
RMM: 11 -0.159240381127E+04 -0.29763E-03 -0.68566E-04 2455 0.170E-02 0.156E-01
RMM: 12 -0.159240340177E+04 0.40950E-03 -0.33983E-04 2430 0.119E-02 0.937E-02
RMM: 13 -0.159240324570E+04 0.15607E-03 -0.11203E-04 2301 0.716E-03 0.478E-02
RMM: 14 -0.159240321447E+04 0.31230E-04 -0.42349E-05 1737 0.400E-03 0.301E-02
RMM: 15 -0.159240320258E+04 0.11886E-04 -0.16901E-05 1421 0.249E-03 0.180E-02
RMM: 16 -0.159240320272E+04 -0.13250E-06 -0.74613E-06 1366 0.164E-03
1444 T= 1520. E= -.14732347E+04 F= -.15924032E+04 E0= -.15923674E+04 EK= 0.56371E+02 SP= 0.63E+02 SK= 0.21E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159247535843E+04 -0.72156E-01 -0.14068E+00 2420 0.858E-01 0.603E-01
RMM: 2 -0.159277408339E+04 -0.29872E+00 -0.39387E-01 2910 0.319E-01 0.312E+00
RMM: 3 -0.159254730951E+04 0.22677E+00 -0.61326E-02 2578 0.142E-01 0.136E+00
RMM: 4 -0.159302622604E+04 -0.47892E+00 -0.59442E-02 2625 0.114E-01 0.348E+00
RMM: 5 -0.159264180311E+04 0.38442E+00 -0.30349E-02 2517 0.926E-02 0.224E+00
RMM: 6 -0.159252092829E+04 0.12087E+00 -0.17014E-02 2538 0.745E-02 0.623E-01
RMM: 7 -0.159252433544E+04 -0.34072E-02 -0.69698E-03 2561 0.451E-02 0.524E-01
RMM: 8 -0.159252255837E+04 0.17771E-02 -0.47102E-03 2577 0.338E-02 0.539E-01
RMM: 9 -0.159251518425E+04 0.73741E-02 -0.20519E-03 2470 0.274E-02 0.194E-01
RMM: 10 -0.159251525860E+04 -0.74354E-04 -0.12338E-03 2489 0.215E-02 0.164E-01
RMM: 11 -0.159251516737E+04 0.91232E-04 -0.67438E-04 2475 0.164E-02 0.137E-01
RMM: 12 -0.159251462848E+04 0.53888E-03 -0.31311E-04 2462 0.109E-02 0.673E-02
RMM: 13 -0.159251446403E+04 0.16445E-03 -0.98208E-05 2309 0.654E-03 0.419E-02
RMM: 14 -0.159251444648E+04 0.17549E-04 -0.42164E-05 1743 0.389E-03 0.321E-02
RMM: 15 -0.159251443534E+04 0.11140E-04 -0.21399E-05 1508 0.278E-03 0.198E-02
RMM: 16 -0.159251443198E+04 0.33596E-05 -0.10377E-05 1372 0.201E-03
1445 T= 1516. E= -.14732427E+04 F= -.15925144E+04 E0= -.15924833E+04 EK= 0.56223E+02 SP= 0.63E+02 SK= 0.24E-01
Information: wavefunction orthogonal band 1210 0.8974
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159254635092E+04 -0.31916E-01 -0.14773E+00 2420 0.882E-01 0.668E-01
RMM: 2 -0.159270355216E+04 -0.15720E+00 -0.38886E-01 2900 0.323E-01 0.212E+00
RMM: 3 -0.159268111153E+04 0.22441E-01 -0.60469E-02 2618 0.139E-01 0.212E+00
RMM: 4 -0.159276641457E+04 -0.85303E-01 -0.53532E-02 2558 0.118E-01 0.253E+00
RMM: 5 -0.159259542875E+04 0.17099E+00 -0.20043E-02 2453 0.873E-02 0.601E-01
RMM: 6 -0.159265526872E+04 -0.59840E-01 -0.97749E-03 2537 0.515E-02 0.152E+00
RMM: 7 -0.159259338102E+04 0.61888E-01 -0.53462E-03 2555 0.366E-02 0.609E-01
RMM: 8 -0.159259617800E+04 -0.27970E-02 -0.47956E-03 2640 0.347E-02 0.543E-01
RMM: 9 -0.159258668167E+04 0.94963E-02 -0.23490E-03 2513 0.289E-02 0.272E-01
RMM: 10 -0.159258662513E+04 0.56539E-04 -0.15153E-03 2537 0.239E-02 0.220E-01
RMM: 11 -0.159258629461E+04 0.33052E-03 -0.82464E-04 2492 0.181E-02 0.164E-01
RMM: 12 -0.159258579272E+04 0.50190E-03 -0.35475E-04 2444 0.124E-02 0.805E-02
RMM: 13 -0.159258563233E+04 0.16039E-03 -0.11686E-04 2312 0.722E-03 0.427E-02
RMM: 14 -0.159258561568E+04 0.16645E-04 -0.52388E-05 1926 0.429E-03 0.297E-02
RMM: 15 -0.159258560369E+04 0.11990E-04 -0.21233E-05 1499 0.280E-03 0.209E-02
RMM: 16 -0.159258559703E+04 0.66604E-05 -0.95939E-06 1372 0.192E-03
1446 T= 1510. E= -.14732429E+04 F= -.15925856E+04 E0= -.15925554E+04 EK= 0.56029E+02 SP= 0.63E+02 SK= 0.26E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159254921616E+04 0.36388E-01 -0.15311E+00 2421 0.898E-01 0.702E-01
RMM: 2 -0.159260625991E+04 -0.57044E-01 -0.39100E-01 2904 0.328E-01 0.885E-01
RMM: 3 -0.159320461171E+04 -0.59835E+00 -0.79565E-02 2575 0.154E-01 0.485E+00
RMM: 4 -0.159272290453E+04 0.48171E+00 -0.41582E-02 2451 0.121E-01 0.168E+00
RMM: 5 -0.159270968599E+04 0.13219E-01 -0.19173E-02 2545 0.783E-02 0.231E+00
RMM: 6 -0.159260127186E+04 0.10841E+00 -0.10477E-02 2497 0.578E-02 0.690E-01
RMM: 7 -0.159259345334E+04 0.78185E-02 -0.59909E-03 2556 0.435E-02 0.373E-01
RMM: 8 -0.159260454821E+04 -0.11095E-01 -0.41855E-03 2570 0.325E-02 0.575E-01
RMM: 9 -0.159259200117E+04 0.12547E-01 -0.26007E-03 2546 0.277E-02 0.369E-01
RMM: 10 -0.159259028921E+04 0.17120E-02 -0.13701E-03 2513 0.229E-02 0.190E-01
RMM: 11 -0.159259051781E+04 -0.22860E-03 -0.97880E-04 2529 0.191E-02 0.180E-01
RMM: 12 -0.159258999101E+04 0.52680E-03 -0.51686E-04 2484 0.144E-02 0.109E-01
RMM: 13 -0.159258971782E+04 0.27319E-03 -0.17488E-04 2344 0.879E-03 0.564E-02
RMM: 14 -0.159258967137E+04 0.46447E-04 -0.57425E-05 2027 0.494E-03 0.360E-02
RMM: 15 -0.159258966049E+04 0.10888E-04 -0.24305E-05 1571 0.307E-03 0.255E-02
RMM: 16 -0.159258966019E+04 0.29877E-06 -0.12045E-05 1378 0.215E-03
1447 T= 1503. E= -.14732394E+04 F= -.15925897E+04 E0= -.15925572E+04 EK= 0.55763E+02 SP= 0.64E+02 SK= 0.27E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159254658045E+04 0.43080E-01 -0.15893E+00 2421 0.914E-01 0.727E-01
RMM: 2 -0.159261596919E+04 -0.69389E-01 -0.41010E-01 2901 0.336E-01 0.100E+00
RMM: 3 -0.159318080717E+04 -0.56484E+00 -0.85134E-02 2559 0.160E-01 0.475E+00
RMM: 4 -0.159271950942E+04 0.46130E+00 -0.41299E-02 2453 0.124E-01 0.213E+00
RMM: 5 -0.159274114726E+04 -0.21638E-01 -0.20153E-02 2519 0.823E-02 0.247E+00
RMM: 6 -0.159259824081E+04 0.14291E+00 -0.10244E-02 2567 0.564E-02 0.620E-01
RMM: 7 -0.159259931738E+04 -0.10766E-02 -0.58203E-03 2497 0.441E-02 0.602E-01
RMM: 8 -0.159259808988E+04 0.12275E-02 -0.40606E-03 2570 0.336E-02 0.457E-01
RMM: 9 -0.159259262161E+04 0.54683E-02 -0.23182E-03 2549 0.252E-02 0.320E-01
RMM: 10 -0.159259041086E+04 0.22107E-02 -0.13938E-03 2517 0.224E-02 0.212E-01
RMM: 11 -0.159259007273E+04 0.33813E-03 -0.10042E-03 2526 0.198E-02 0.167E-01
RMM: 12 -0.159258976301E+04 0.30972E-03 -0.49750E-04 2467 0.144E-02 0.116E-01
RMM: 13 -0.159258951150E+04 0.25151E-03 -0.15573E-04 2336 0.825E-03 0.603E-02
RMM: 14 -0.159258944627E+04 0.65238E-04 -0.64034E-05 2088 0.488E-03 0.422E-02
RMM: 15 -0.159258941730E+04 0.28961E-04 -0.25872E-05 1591 0.316E-03 0.207E-02
RMM: 16 -0.159258941615E+04 0.11580E-05 -0.13030E-05 1372 0.230E-03
1448 T= 1496. E= -.14732210E+04 F= -.15925894E+04 E0= -.15925533E+04 EK= 0.55506E+02 SP= 0.64E+02 SK= 0.27E-01
Information: wavefunction orthogonal band 1204 0.8933
Information: wavefunction orthogonal band 1210 0.8609
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159270882517E+04 -0.11941E+00 -0.16536E+00 2420 0.945E-01 0.717E-01
RMM: 2 -0.159276853929E+04 -0.59714E-01 -0.40677E-01 2891 0.342E-01 0.776E-01
RMM: 3 -0.159347450754E+04 -0.70597E+00 -0.91242E-02 2581 0.162E-01 0.503E+00
RMM: 4 -0.159296563706E+04 0.50887E+00 -0.58916E-02 2481 0.140E-01 0.249E+00
RMM: 5 -0.159295813096E+04 0.75061E-02 -0.27693E-02 2486 0.983E-02 0.313E+00
RMM: 6 -0.159276272017E+04 0.19541E+00 -0.12679E-02 2511 0.647E-02 0.764E-01
RMM: 7 -0.159275510528E+04 0.76149E-02 -0.64123E-03 2497 0.508E-02 0.422E-01
RMM: 8 -0.159276847543E+04 -0.13370E-01 -0.49991E-03 2577 0.353E-02 0.640E-01
RMM: 9 -0.159275274060E+04 0.15735E-01 -0.27982E-03 2524 0.297E-02 0.315E-01
RMM: 10 -0.159275252567E+04 0.21493E-03 -0.17209E-03 2542 0.241E-02 0.224E-01
RMM: 11 -0.159275219476E+04 0.33091E-03 -0.11117E-03 2506 0.206E-02 0.184E-01
RMM: 12 -0.159275175905E+04 0.43571E-03 -0.56666E-04 2483 0.152E-02 0.126E-01
RMM: 13 -0.159275139845E+04 0.36060E-03 -0.19983E-04 2369 0.953E-03 0.709E-02
RMM: 14 -0.159275132748E+04 0.70971E-04 -0.66227E-05 2152 0.549E-03 0.347E-02
RMM: 15 -0.159275132214E+04 0.53411E-05 -0.27854E-05 1601 0.321E-03
1449 T= 1494. E= -.14732094E+04 F= -.15927513E+04 E0= -.15927112E+04 EK= 0.55409E+02 SP= 0.64E+02 SK= 0.26E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159319461165E+04 -0.44328E+00 -0.17408E+00 2420 0.971E-01 0.667E-01
RMM: 2 -0.159326058261E+04 -0.65971E-01 -0.41968E-01 2892 0.346E-01 0.118E+00
RMM: 3 -0.159365196934E+04 -0.39139E+00 -0.80209E-02 2576 0.158E-01 0.402E+00
RMM: 4 -0.159331712322E+04 0.33485E+00 -0.39066E-02 2502 0.113E-01 0.130E+00
RMM: 5 -0.159346505884E+04 -0.14794E+00 -0.22608E-02 2591 0.810E-02 0.314E+00
RMM: 6 -0.159326426477E+04 0.20079E+00 -0.12235E-02 2492 0.632E-02 0.988E-01
RMM: 7 -0.159324263324E+04 0.21632E-01 -0.59910E-03 2495 0.480E-02 0.452E-01
RMM: 8 -0.159326306994E+04 -0.20437E-01 -0.65540E-03 2629 0.389E-02 0.812E-01
RMM: 9 -0.159323956975E+04 0.23500E-01 -0.34708E-03 2532 0.341E-02 0.347E-01
RMM: 10 -0.159323964591E+04 -0.76162E-04 -0.21515E-03 2551 0.279E-02 0.306E-01
RMM: 11 -0.159323885918E+04 0.78673E-03 -0.14114E-03 2524 0.232E-02 0.187E-01
RMM: 12 -0.159323824766E+04 0.61152E-03 -0.73388E-04 2474 0.171E-02 0.109E-01
RMM: 13 -0.159323803880E+04 0.20886E-03 -0.23789E-04 2412 0.106E-02 0.610E-02
RMM: 14 -0.159323798964E+04 0.49158E-04 -0.90110E-05 2286 0.559E-03 0.487E-02
RMM: 15 -0.159323796312E+04 0.26525E-04 -0.34080E-05 1690 0.372E-03 0.289E-02
RMM: 16 -0.159323795960E+04 0.35118E-05 -0.16395E-05 1406 0.264E-03
1450 T= 1499. E= -.14732157E+04 F= -.15932380E+04 E0= -.15931944E+04 EK= 0.55624E+02 SP= 0.64E+02 SK= 0.26E-01
Information: wavefunction orthogonal band 1210 0.8962
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159396399294E+04 -0.72603E+00 -0.16793E+00 2420 0.942E-01 0.715E-01
RMM: 2 -0.159403044931E+04 -0.66456E-01 -0.43378E-01 2904 0.338E-01 0.982E-01
RMM: 3 -0.159466839672E+04 -0.63795E+00 -0.85549E-02 2573 0.161E-01 0.508E+00
RMM: 4 -0.159419195561E+04 0.47644E+00 -0.48429E-02 2469 0.130E-01 0.208E+00
RMM: 5 -0.159422639330E+04 -0.34438E-01 -0.26245E-02 2525 0.898E-02 0.312E+00
RMM: 6 -0.159402528984E+04 0.20110E+00 -0.16825E-02 2514 0.736E-02 0.104E+00
RMM: 7 -0.159401444138E+04 0.10848E-01 -0.61723E-03 2464 0.523E-02 0.483E-01
RMM: 8 -0.159402501553E+04 -0.10574E-01 -0.46865E-03 2541 0.357E-02 0.698E-01
RMM: 9 -0.159401107226E+04 0.13943E-01 -0.30674E-03 2544 0.302E-02 0.307E-01
RMM: 10 -0.159400992531E+04 0.11469E-02 -0.15610E-03 2495 0.248E-02 0.255E-01
RMM: 11 -0.159400974396E+04 0.18136E-03 -0.11353E-03 2515 0.215E-02 0.192E-01
RMM: 12 -0.159400974352E+04 0.43995E-06 -0.78513E-04 2516 0.171E-02 0.153E-01
RMM: 13 -0.159400927963E+04 0.46389E-03 -0.30441E-04 2436 0.115E-02 0.940E-02
RMM: 14 -0.159400913244E+04 0.14719E-03 -0.11596E-04 2354 0.655E-03 0.474E-02
RMM: 15 -0.159400909199E+04 0.40455E-04 -0.54245E-05 2016 0.435E-03 0.358E-02
RMM: 16 -0.159400906849E+04 0.23493E-04 -0.23513E-05 1557 0.310E-03 0.232E-02
RMM: 17 -0.159400906437E+04 0.41276E-05 -0.10281E-05 1372 0.209E-03
1451 T= 1512. E= -.14732421E+04 F= -.15940091E+04 E0= -.15939643E+04 EK= 0.56102E+02 SP= 0.65E+02 SK= 0.27E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159468796017E+04 -0.67889E+00 -0.17111E+00 2421 0.938E-01 0.788E-01
RMM: 2 -0.159475822213E+04 -0.70262E-01 -0.46107E-01 2907 0.343E-01 0.110E+00
RMM: 3 -0.159543122560E+04 -0.67300E+00 -0.94270E-02 2530 0.170E-01 0.515E+00
RMM: 4 -0.159485442804E+04 0.57680E+00 -0.47852E-02 2450 0.132E-01 0.280E+00
RMM: 5 -0.159489459552E+04 -0.40167E-01 -0.22443E-02 2512 0.891E-02 0.227E+00
RMM: 6 -0.159474522284E+04 0.14937E+00 -0.10962E-02 2554 0.598E-02 0.575E-01
RMM: 7 -0.159474235126E+04 0.28716E-02 -0.51756E-03 2481 0.441E-02 0.575E-01
RMM: 8 -0.159475792182E+04 -0.15571E-01 -0.51852E-03 2617 0.354E-02 0.714E-01
RMM: 9 -0.159473666748E+04 0.21254E-01 -0.28314E-03 2541 0.294E-02 0.295E-01
RMM: 10 -0.159473632058E+04 0.34690E-03 -0.16273E-03 2543 0.243E-02 0.227E-01
RMM: 11 -0.159473635032E+04 -0.29745E-04 -0.12163E-03 2526 0.219E-02 0.216E-01
RMM: 12 -0.159473582523E+04 0.52509E-03 -0.61363E-04 2466 0.166E-02 0.112E-01
RMM: 13 -0.159473569402E+04 0.13120E-03 -0.20050E-04 2356 0.968E-03 0.685E-02
RMM: 14 -0.159473566671E+04 0.27310E-04 -0.70798E-05 2178 0.545E-03 0.411E-02
RMM: 15 -0.159473565323E+04 0.13479E-04 -0.35855E-05 1697 0.358E-03 0.299E-02
RMM: 16 -0.159473565041E+04 0.28247E-05 -0.15455E-05 1398 0.248E-03
1452 T= 1524. E= -.14732611E+04 F= -.15947357E+04 E0= -.15946933E+04 EK= 0.56530E+02 SP= 0.65E+02 SK= 0.30E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159512851133E+04 -0.39286E+00 -0.18052E+00 2420 0.970E-01 0.815E-01
RMM: 2 -0.159517336534E+04 -0.44854E-01 -0.46165E-01 2909 0.354E-01 0.465E-01
RMM: 3 -0.159670230193E+04 -0.15289E+01 -0.13333E-01 2519 0.198E-01 0.755E+00
RMM: 4 -0.159523872369E+04 0.14636E+01 -0.61976E-02 2463 0.150E-01 0.118E+00
RMM: 5 -0.159531368647E+04 -0.74963E-01 -0.27903E-02 2578 0.938E-02 0.204E+00
RMM: 6 -0.159520156869E+04 0.11212E+00 -0.11436E-02 2505 0.578E-02 0.132E+00
RMM: 7 -0.159518386298E+04 0.17706E-01 -0.86018E-03 2544 0.525E-02 0.524E-01
RMM: 8 -0.159520536730E+04 -0.21504E-01 -0.74908E-03 2644 0.420E-02 0.843E-01
RMM: 9 -0.159517750017E+04 0.27867E-01 -0.40259E-03 2546 0.351E-02 0.300E-01
RMM: 10 -0.159517756593E+04 -0.65764E-04 -0.18267E-03 2492 0.259E-02 0.254E-01
RMM: 11 -0.159517720994E+04 0.35600E-03 -0.15310E-03 2567 0.223E-02 0.232E-01
RMM: 12 -0.159517608109E+04 0.11288E-02 -0.73178E-04 2471 0.177E-02 0.107E-01
RMM: 13 -0.159517592779E+04 0.15330E-03 -0.22541E-04 2404 0.104E-02 0.643E-02
RMM: 14 -0.159517589326E+04 0.34534E-04 -0.70529E-05 2143 0.553E-03 0.432E-02
RMM: 15 -0.159517588373E+04 0.95316E-05 -0.28918E-05 1624 0.329E-03
1453 T= 1528. E= -.14732591E+04 F= -.15951759E+04 E0= -.15951405E+04 EK= 0.56669E+02 SP= 0.65E+02 SK= 0.35E-01
Information: wavefunction orthogonal band 1205 0.8961
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159529033921E+04 -0.11445E+00 -0.17791E+00 2420 0.967E-01 0.760E-01
RMM: 2 -0.159534849819E+04 -0.58159E-01 -0.44751E-01 2907 0.355E-01 0.101E+00
RMM: 3 -0.159607825290E+04 -0.72975E+00 -0.10453E-01 2537 0.181E-01 0.597E+00
RMM: 4 -0.159568858504E+04 0.38967E+00 -0.71897E-02 2553 0.141E-01 0.283E+00
RMM: 5 -0.159560558356E+04 0.83001E-01 -0.35868E-02 2504 0.111E-01 0.326E+00
RMM: 6 -0.159536437026E+04 0.24121E+00 -0.17969E-02 2512 0.751E-02 0.958E-01
RMM: 7 -0.159534791665E+04 0.16454E-01 -0.10248E-02 2530 0.586E-02 0.501E-01
RMM: 8 -0.159535685436E+04 -0.89377E-02 -0.66518E-03 2555 0.415E-02 0.772E-01
RMM: 9 -0.159533880985E+04 0.18045E-01 -0.32253E-03 2492 0.336E-02 0.275E-01
RMM: 10 -0.159533805142E+04 0.75843E-03 -0.14275E-03 2462 0.239E-02 0.228E-01
RMM: 11 -0.159533814117E+04 -0.89750E-04 -0.11006E-03 2518 0.207E-02 0.208E-01
RMM: 12 -0.159533766381E+04 0.47735E-03 -0.61495E-04 2479 0.163E-02 0.125E-01
RMM: 13 -0.159533752212E+04 0.14169E-03 -0.22905E-04 2356 0.101E-02 0.670E-02
RMM: 14 -0.159533744859E+04 0.73534E-04 -0.86890E-05 2294 0.576E-03 0.456E-02
RMM: 15 -0.159533743857E+04 0.10020E-04 -0.32333E-05 1646 0.349E-03 0.289E-02
RMM: 16 -0.159533742719E+04 0.11379E-04 -0.16295E-05 1413 0.252E-03 0.175E-02
RMM: 17 -0.159533742557E+04 0.16227E-05 -0.84366E-06 1371 0.184E-03
1454 T= 1523. E= -.14732637E+04 F= -.15953374E+04 E0= -.15953118E+04 EK= 0.56497E+02 SP= 0.66E+02 SK= 0.41E-01
Information: wavefunction orthogonal band 1208 0.8931
Information: wavefunction orthogonal band 1209 0.8337
Information: wavefunction orthogonal band 1210 0.8857
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159511075711E+04 0.22667E+00 -0.16169E+00 2420 0.934E-01 0.643E-01
RMM: 2 -0.159514871685E+04 -0.37960E-01 -0.39339E-01 2897 0.339E-01 0.402E-01
RMM: 3 -0.159582993826E+04 -0.68122E+00 -0.84721E-02 2581 0.162E-01 0.492E+00
RMM: 4 -0.159518495986E+04 0.64498E+00 -0.34113E-02 2453 0.111E-01 0.134E+00
RMM: 5 -0.159523939314E+04 -0.54433E-01 -0.20694E-02 2603 0.773E-02 0.146E+00
RMM: 6 -0.159517006080E+04 0.69332E-01 -0.72359E-03 2489 0.473E-02 0.101E+00
RMM: 7 -0.159515510012E+04 0.14961E-01 -0.49014E-03 2521 0.401E-02 0.425E-01
RMM: 8 -0.159515408627E+04 0.10138E-02 -0.19781E-03 2447 0.286E-02 0.347E-01
RMM: 9 -0.159515569295E+04 -0.16067E-02 -0.14488E-03 2506 0.238E-02 0.305E-01
RMM: 10 -0.159515935668E+04 -0.36637E-02 -0.23000E-03 2732 0.234E-02 0.398E-01
RMM: 11 -0.159515433671E+04 0.50200E-02 -0.19584E-03 2719 0.230E-02 0.258E-01
RMM: 12 -0.159515288117E+04 0.14555E-02 -0.72347E-04 2494 0.167E-02 0.870E-02
RMM: 13 -0.159515277618E+04 0.10499E-03 -0.18353E-04 2331 0.889E-03 0.547E-02
RMM: 14 -0.159515273938E+04 0.36805E-04 -0.67415E-05 2091 0.461E-03 0.325E-02
RMM: 15 -0.159515273083E+04 0.85510E-05 -0.21662E-05 1530 0.282E-03
1455 T= 1508. E= -.14732785E+04 F= -.15951527E+04 E0= -.15951362E+04 EK= 0.55950E+02 SP= 0.66E+02 SK= 0.44E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159439278351E+04 0.75996E+00 -0.15355E+00 2420 0.913E-01 0.675E-01
RMM: 2 -0.159443959938E+04 -0.46816E-01 -0.36496E-01 2885 0.333E-01 0.867E-01
RMM: 3 -0.159507171665E+04 -0.63212E+00 -0.88446E-02 2564 0.164E-01 0.536E+00
RMM: 4 -0.159462857720E+04 0.44314E+00 -0.55399E-02 2550 0.125E-01 0.202E+00
RMM: 5 -0.159444148328E+04 0.18709E+00 -0.19389E-02 2475 0.873E-02 0.630E-01
RMM: 6 -0.159453589446E+04 -0.94411E-01 -0.12737E-02 2562 0.555E-02 0.203E+00
RMM: 7 -0.159443763806E+04 0.98256E-01 -0.70445E-03 2538 0.449E-02 0.467E-01
RMM: 8 -0.159444829297E+04 -0.10655E-01 -0.62055E-03 2642 0.395E-02 0.665E-01
RMM: 9 -0.159443231094E+04 0.15982E-01 -0.27343E-03 2497 0.307E-02 0.250E-01
RMM: 10 -0.159443247520E+04 -0.16426E-03 -0.13447E-03 2476 0.230E-02 0.240E-01
RMM: 11 -0.159443191068E+04 0.56452E-03 -0.92321E-04 2491 0.193E-02 0.181E-01
RMM: 12 -0.159443150492E+04 0.40576E-03 -0.45108E-04 2444 0.144E-02 0.104E-01
RMM: 13 -0.159443138082E+04 0.12410E-03 -0.15478E-04 2313 0.860E-03 0.446E-02
RMM: 14 -0.159443136799E+04 0.12833E-04 -0.56075E-05 1982 0.454E-03 0.296E-02
RMM: 15 -0.159443136263E+04 0.53541E-05 -0.21820E-05 1526 0.286E-03
1456 T= 1479. E= -.14732802E+04 F= -.15944314E+04 E0= -.15944212E+04 EK= 0.54876E+02 SP= 0.66E+02 SK= 0.43E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159320433875E+04 0.12270E+01 -0.16017E+00 2420 0.930E-01 0.723E-01
RMM: 2 -0.159342931161E+04 -0.22497E+00 -0.38185E-01 2849 0.346E-01 0.291E+00
RMM: 3 -0.159334223537E+04 0.87076E-01 -0.71526E-02 2572 0.153E-01 0.198E+00
RMM: 4 -0.159345507793E+04 -0.11284E+00 -0.53929E-02 2600 0.118E-01 0.295E+00
RMM: 5 -0.159343602178E+04 0.19056E-01 -0.31207E-02 2532 0.940E-02 0.240E+00
RMM: 6 -0.159326834453E+04 0.16768E+00 -0.15999E-02 2518 0.697E-02 0.891E-01
RMM: 7 -0.159324700779E+04 0.21337E-01 -0.73254E-03 2507 0.507E-02 0.416E-01
RMM: 8 -0.159326888905E+04 -0.21881E-01 -0.72449E-03 2621 0.418E-02 0.769E-01
RMM: 9 -0.159324562107E+04 0.23268E-01 -0.50431E-03 2606 0.378E-02 0.330E-01
RMM: 10 -0.159324370229E+04 0.19188E-02 -0.18351E-03 2468 0.273E-02 0.233E-01
RMM: 11 -0.159324340882E+04 0.29347E-03 -0.10723E-03 2473 0.210E-02 0.181E-01
RMM: 12 -0.159324287168E+04 0.53714E-03 -0.41593E-04 2415 0.141E-02 0.675E-02
RMM: 13 -0.159324285564E+04 0.16045E-04 -0.12643E-04 2322 0.749E-03 0.491E-02
RMM: 14 -0.159324281304E+04 0.42597E-04 -0.56889E-05 1979 0.431E-03 0.396E-02
RMM: 15 -0.159324278916E+04 0.23885E-04 -0.21716E-05 1539 0.293E-03 0.214E-02
RMM: 16 -0.159324278602E+04 0.31373E-05 -0.10595E-05 1371 0.206E-03
1457 T= 1440. E= -.14732368E+04 F= -.15932428E+04 E0= -.15932379E+04 EK= 0.53407E+02 SP= 0.67E+02 SK= 0.34E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159217556247E+04 0.10672E+01 -0.17292E+00 2420 0.965E-01 0.697E-01
RMM: 2 -0.159237646329E+04 -0.20090E+00 -0.41545E-01 2864 0.354E-01 0.257E+00
RMM: 3 -0.159230261766E+04 0.73846E-01 -0.70842E-02 2595 0.152E-01 0.188E+00
RMM: 4 -0.159231760152E+04 -0.14984E-01 -0.43572E-02 2636 0.106E-01 0.138E+00
RMM: 5 -0.159227167696E+04 0.45925E-01 -0.15793E-02 2502 0.685E-02 0.126E+00
RMM: 6 -0.159224179346E+04 0.29884E-01 -0.79022E-03 2506 0.475E-02 0.127E+00
RMM: 7 -0.159222116524E+04 0.20628E-01 -0.67743E-03 2583 0.457E-02 0.409E-01
RMM: 8 -0.159224069579E+04 -0.19531E-01 -0.67627E-03 2693 0.405E-02 0.667E-01
RMM: 9 -0.159222140398E+04 0.19292E-01 -0.49321E-03 2652 0.357E-02 0.381E-01
RMM: 10 -0.159221923042E+04 0.21736E-02 -0.24097E-03 2524 0.297E-02 0.210E-01
RMM: 11 -0.159221860810E+04 0.62232E-03 -0.10563E-03 2481 0.196E-02 0.164E-01
RMM: 12 -0.159221771743E+04 0.89068E-03 -0.37957E-04 2429 0.129E-02 0.708E-02
RMM: 13 -0.159221765283E+04 0.64598E-04 -0.12134E-04 2312 0.722E-03 0.476E-02
RMM: 14 -0.159221763248E+04 0.20351E-04 -0.42211E-05 1805 0.417E-03 0.291E-02
RMM: 15 -0.159221762470E+04 0.77758E-05 -0.20873E-05 1514 0.269E-03
1458 T= 1406. E= -.14731781E+04 F= -.15922176E+04 E0= -.15922175E+04 EK= 0.52176E+02 SP= 0.67E+02 SK= 0.20E-01
Information: wavefunction orthogonal band 1208 0.8563
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159210027830E+04 0.11735E+00 -0.15673E+00 2420 0.912E-01 0.614E-01
RMM: 2 -0.159240792781E+04 -0.30765E+00 -0.42053E-01 2887 0.338E-01 0.333E+00
RMM: 3 -0.159217279604E+04 0.23513E+00 -0.68195E-02 2554 0.150E-01 0.118E+00
RMM: 4 -0.159221618171E+04 -0.43386E-01 -0.29682E-02 2644 0.937E-02 0.184E+00
RMM: 5 -0.159220043511E+04 0.15747E-01 -0.13490E-02 2485 0.645E-02 0.134E+00
RMM: 6 -0.159215305467E+04 0.47380E-01 -0.75741E-03 2520 0.475E-02 0.552E-01
RMM: 7 -0.159214701227E+04 0.60424E-02 -0.51907E-03 2570 0.391E-02 0.416E-01
RMM: 8 -0.159216686601E+04 -0.19854E-01 -0.63789E-03 2730 0.375E-02 0.653E-01
RMM: 9 -0.159214376214E+04 0.23104E-01 -0.37786E-03 2632 0.314E-02 0.350E-01
RMM: 10 -0.159214224728E+04 0.15149E-02 -0.17777E-03 2507 0.262E-02 0.176E-01
RMM: 11 -0.159214216431E+04 0.82969E-04 -0.77612E-04 2461 0.176E-02 0.129E-01
RMM: 12 -0.159214187365E+04 0.29066E-03 -0.27959E-04 2349 0.108E-02 0.676E-02
RMM: 13 -0.159214180317E+04 0.70475E-04 -0.87823E-05 2212 0.595E-03 0.426E-02
RMM: 14 -0.159214178747E+04 0.15706E-04 -0.36020E-05 1699 0.349E-03 0.311E-02
RMM: 15 -0.159214178227E+04 0.51985E-05 -0.14719E-05 1409 0.233E-03
1459 T= 1400. E= -.14731622E+04 F= -.15921418E+04 E0= -.15921455E+04 EK= 0.51937E+02 SP= 0.67E+02 SK= 0.78E-02
Information: wavefunction orthogonal band 1209 0.8970
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159320287287E+04 -0.10611E+01 -0.14357E+00 2420 0.858E-01 0.627E-01
RMM: 2 -0.159340328372E+04 -0.20041E+00 -0.39843E-01 2907 0.320E-01 0.257E+00
RMM: 3 -0.159329300127E+04 0.11028E+00 -0.61280E-02 2580 0.141E-01 0.147E+00
RMM: 4 -0.159332907929E+04 -0.36078E-01 -0.35059E-02 2610 0.996E-02 0.194E+00
RMM: 5 -0.159327280926E+04 0.56270E-01 -0.14910E-02 2465 0.719E-02 0.111E+00
RMM: 6 -0.159326679427E+04 0.60150E-02 -0.71535E-03 2571 0.432E-02 0.791E-01
RMM: 7 -0.159324672836E+04 0.20066E-01 -0.52169E-03 2546 0.400E-02 0.417E-01
RMM: 8 -0.159324747737E+04 -0.74902E-03 -0.28388E-03 2507 0.314E-02 0.348E-01
RMM: 9 -0.159324980764E+04 -0.23303E-02 -0.26374E-03 2603 0.267E-02 0.407E-01
RMM: 10 -0.159324341103E+04 0.63966E-02 -0.13069E-03 2508 0.213E-02 0.204E-01
RMM: 11 -0.159324311075E+04 0.30028E-03 -0.69456E-04 2492 0.164E-02 0.123E-01
RMM: 12 -0.159324287788E+04 0.23287E-03 -0.24874E-04 2352 0.106E-02 0.623E-02
RMM: 13 -0.159324280877E+04 0.69105E-04 -0.85742E-05 2234 0.580E-03 0.377E-02
RMM: 14 -0.159324278941E+04 0.19365E-04 -0.33351E-05 1673 0.348E-03 0.265E-02
RMM: 15 -0.159324277798E+04 0.11426E-04 -0.13462E-05 1379 0.232E-03 0.162E-02
RMM: 16 -0.159324277702E+04 0.96277E-06 -0.67288E-06 1342 0.159E-03
1460 T= 1426. E= -.14731998E+04 F= -.15932428E+04 E0= -.15932497E+04 EK= 0.52906E+02 SP= 0.67E+02 SK= 0.16E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159502855284E+04 -0.17858E+01 -0.15726E+00 2421 0.910E-01 0.775E-01
RMM: 2 -0.159509019285E+04 -0.61640E-01 -0.39020E-01 2922 0.326E-01 0.963E-01
RMM: 3 -0.159570407675E+04 -0.61388E+00 -0.87580E-02 2587 0.160E-01 0.492E+00
RMM: 4 -0.159516664085E+04 0.53744E+00 -0.46989E-02 2446 0.129E-01 0.149E+00
RMM: 5 -0.159512759623E+04 0.39045E-01 -0.17468E-02 2478 0.829E-02 0.153E+00
RMM: 6 -0.159508649478E+04 0.41101E-01 -0.86897E-03 2571 0.486E-02 0.886E-01
RMM: 7 -0.159507238437E+04 0.14110E-01 -0.57942E-03 2514 0.458E-02 0.470E-01
RMM: 8 -0.159507751332E+04 -0.51290E-02 -0.35360E-03 2524 0.342E-02 0.428E-01
RMM: 9 -0.159507605836E+04 0.14550E-02 -0.28320E-03 2584 0.266E-02 0.402E-01
RMM: 10 -0.159506962296E+04 0.64354E-02 -0.19153E-03 2542 0.257E-02 0.237E-01
RMM: 11 -0.159506938777E+04 0.23519E-03 -0.10744E-03 2503 0.207E-02 0.187E-01
RMM: 12 -0.159506889792E+04 0.48985E-03 -0.44594E-04 2440 0.143E-02 0.938E-02
RMM: 13 -0.159506873975E+04 0.15817E-03 -0.14900E-04 2326 0.818E-03 0.501E-02
RMM: 14 -0.159506871497E+04 0.24784E-04 -0.53617E-05 1971 0.462E-03 0.365E-02
RMM: 15 -0.159506870359E+04 0.11383E-04 -0.26365E-05 1585 0.302E-03 0.240E-02
RMM: 16 -0.159506870123E+04 0.23592E-05 -0.12295E-05 1379 0.214E-03
1461 T= 1473. E= -.14732512E+04 F= -.15950687E+04 E0= -.15950786E+04 EK= 0.54649E+02 SP= 0.67E+02 SK= 0.15E-03
Information: wavefunction orthogonal band 1208 0.8892
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159694434593E+04 -0.18756E+01 -0.17204E+00 2421 0.967E-01 0.793E-01
RMM: 2 -0.159700787516E+04 -0.63529E-01 -0.39772E-01 2906 0.339E-01 0.957E-01
RMM: 3 -0.159773155385E+04 -0.72368E+00 -0.98203E-02 2567 0.169E-01 0.539E+00
RMM: 4 -0.159717315514E+04 0.55840E+00 -0.69710E-02 2481 0.150E-01 0.293E+00
RMM: 5 -0.159726680748E+04 -0.93652E-01 -0.39420E-02 2524 0.114E-01 0.294E+00
RMM: 6 -0.159699525089E+04 0.27156E+00 -0.14348E-02 2463 0.716E-02 0.642E-01
RMM: 7 -0.159699145462E+04 0.37963E-02 -0.96864E-03 2574 0.527E-02 0.453E-01
RMM: 8 -0.159700382251E+04 -0.12368E-01 -0.47322E-03 2520 0.363E-02 0.559E-01
RMM: 9 -0.159699036041E+04 0.13462E-01 -0.31209E-03 2536 0.293E-02 0.403E-01
RMM: 10 -0.159698660387E+04 0.37565E-02 -0.20504E-03 2530 0.268E-02 0.289E-01
RMM: 11 -0.159698631769E+04 0.28619E-03 -0.16012E-03 2557 0.243E-02 0.225E-01
RMM: 12 -0.159698560189E+04 0.71580E-03 -0.71974E-04 2460 0.179E-02 0.119E-01
RMM: 13 -0.159698534950E+04 0.25238E-03 -0.23245E-04 2376 0.103E-02 0.626E-02
RMM: 14 -0.159698530653E+04 0.42972E-04 -0.81139E-05 2278 0.569E-03 0.361E-02
RMM: 15 -0.159698529705E+04 0.94791E-05 -0.39004E-05 1735 0.367E-03
1462 T= 1524. E= -.14732814E+04 F= -.15969853E+04 E0= -.15969960E+04 EK= 0.56527E+02 SP= 0.67E+02 SK= 0.13E-03
Information: wavefunction orthogonal band 1205 0.8959
Information: wavefunction orthogonal band 1206 0.8873
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159847788130E+04 -0.14926E+01 -0.17104E+00 2420 0.978E-01 0.784E-01
RMM: 2 -0.159852453406E+04 -0.46653E-01 -0.38587E-01 2887 0.340E-01 0.734E-01
RMM: 3 -0.159973211811E+04 -0.12076E+01 -0.11365E-01 2534 0.183E-01 0.661E+00
RMM: 4 -0.159862650174E+04 0.11056E+01 -0.62147E-02 2465 0.149E-01 0.180E+00
RMM: 5 -0.159877161542E+04 -0.14511E+00 -0.35705E-02 2559 0.103E-01 0.291E+00
RMM: 6 -0.159853874314E+04 0.23287E+00 -0.15694E-02 2486 0.707E-02 0.111E+00
RMM: 7 -0.159852209012E+04 0.16653E-01 -0.74131E-03 2483 0.546E-02 0.482E-01
RMM: 8 -0.159853509720E+04 -0.13007E-01 -0.58457E-03 2570 0.388E-02 0.662E-01
RMM: 9 -0.159851957956E+04 0.15518E-01 -0.32168E-03 2531 0.319E-02 0.343E-01
RMM: 10 -0.159851892949E+04 0.65007E-03 -0.15985E-03 2486 0.250E-02 0.268E-01
RMM: 11 -0.159851873501E+04 0.19448E-03 -0.12065E-03 2501 0.227E-02 0.166E-01
RMM: 12 -0.159851866346E+04 0.71546E-04 -0.70237E-04 2487 0.168E-02 0.129E-01
RMM: 13 -0.159851822480E+04 0.43866E-03 -0.23122E-04 2394 0.100E-02 0.744E-02
RMM: 14 -0.159851814552E+04 0.79278E-04 -0.87355E-05 2282 0.615E-03 0.493E-02
RMM: 15 -0.159851812745E+04 0.18073E-04 -0.41408E-05 1738 0.388E-03 0.288E-02
RMM: 16 -0.159851812603E+04 0.14219E-05 -0.20466E-05 1493 0.273E-03
1463 T= 1563. E= -.14733120E+04 F= -.15985181E+04 E0= -.15985252E+04 EK= 0.57998E+02 SP= 0.67E+02 SK= 0.13E-02
Information: wavefunction orthogonal band 1210 0.8815
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159924828568E+04 -0.73016E+00 -0.16783E+00 2420 0.972E-01 0.793E-01
RMM: 2 -0.159936464145E+04 -0.11636E+00 -0.39947E-01 2891 0.342E-01 0.167E+00
RMM: 3 -0.159960632703E+04 -0.24169E+00 -0.78295E-02 2565 0.157E-01 0.350E+00
RMM: 4 -0.159957161125E+04 0.34716E-01 -0.58432E-02 2548 0.130E-01 0.220E+00
RMM: 5 -0.159945586974E+04 0.11574E+00 -0.28336E-02 2504 0.921E-02 0.290E+00
RMM: 6 -0.159930784891E+04 0.14802E+00 -0.18725E-02 2529 0.773E-02 0.849E-01
RMM: 7 -0.159929113812E+04 0.16711E-01 -0.63214E-03 2461 0.512E-02 0.364E-01
RMM: 8 -0.159929263064E+04 -0.14925E-02 -0.31184E-03 2565 0.311E-02 0.372E-01
RMM: 9 -0.159929492441E+04 -0.22938E-02 -0.23434E-03 2548 0.255E-02 0.391E-01
RMM: 10 -0.159929105663E+04 0.38678E-02 -0.15829E-03 2542 0.226E-02 0.288E-01
RMM: 11 -0.159929023194E+04 0.82469E-03 -0.10834E-03 2522 0.208E-02 0.169E-01
RMM: 12 -0.159928989930E+04 0.33264E-03 -0.54008E-04 2460 0.155E-02 0.992E-02
RMM: 13 -0.159928972711E+04 0.17219E-03 -0.18061E-04 2328 0.903E-03 0.668E-02
RMM: 14 -0.159928966571E+04 0.61395E-04 -0.58591E-05 2101 0.518E-03 0.351E-02
RMM: 15 -0.159928966259E+04 0.31259E-05 -0.26934E-05 1600 0.324E-03
1464 T= 1581. E= -.14733369E+04 F= -.15992897E+04 E0= -.15992899E+04 EK= 0.58653E+02 SP= 0.67E+02 SK= 0.57E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159904793332E+04 0.24173E+00 -0.16620E+00 2420 0.970E-01 0.803E-01
RMM: 2 -0.159910686816E+04 -0.58935E-01 -0.39481E-01 2891 0.341E-01 0.917E-01
RMM: 3 -0.159994409349E+04 -0.83723E+00 -0.10785E-01 2543 0.179E-01 0.572E+00
RMM: 4 -0.159941969483E+04 0.52440E+00 -0.81777E-02 2500 0.156E-01 0.361E+00
RMM: 5 -0.159913009416E+04 0.28960E+00 -0.33822E-02 2468 0.119E-01 0.128E+00
RMM: 6 -0.159921168421E+04 -0.81590E-01 -0.18053E-02 2579 0.674E-02 0.195E+00
RMM: 7 -0.159909454092E+04 0.11714E+00 -0.11372E-02 2529 0.584E-02 0.453E-01
RMM: 8 -0.159910839783E+04 -0.13857E-01 -0.65428E-03 2528 0.443E-02 0.712E-01
RMM: 9 -0.159909026053E+04 0.18137E-01 -0.23884E-03 2459 0.291E-02 0.269E-01
RMM: 10 -0.159909000599E+04 0.25453E-03 -0.14540E-03 2497 0.234E-02 0.226E-01
RMM: 11 -0.159909037741E+04 -0.37142E-03 -0.11661E-03 2547 0.204E-02 0.183E-01
RMM: 12 -0.159908982518E+04 0.55224E-03 -0.68433E-04 2525 0.155E-02 0.139E-01
RMM: 13 -0.159908939483E+04 0.43035E-03 -0.22351E-04 2360 0.995E-03 0.752E-02
RMM: 14 -0.159908936334E+04 0.31492E-04 -0.76080E-05 2213 0.577E-03 0.444E-02
RMM: 15 -0.159908934232E+04 0.21013E-04 -0.34057E-05 1667 0.348E-03 0.267E-02
RMM: 16 -0.159908933474E+04 0.75811E-05 -0.13763E-05 1379 0.230E-03
1465 T= 1571. E= -.14733220E+04 F= -.15990893E+04 E0= -.15990847E+04 EK= 0.58297E+02 SP= 0.67E+02 SK= 0.14E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159803524637E+04 0.10541E+01 -0.17673E+00 2420 0.980E-01 0.720E-01
RMM: 2 -0.159809167213E+04 -0.56426E-01 -0.43569E-01 2905 0.352E-01 0.812E-01
RMM: 3 -0.159877071784E+04 -0.67905E+00 -0.99356E-02 2535 0.173E-01 0.515E+00
RMM: 4 -0.159818840577E+04 0.58231E+00 -0.54560E-02 2469 0.136E-01 0.219E+00
RMM: 5 -0.159812742776E+04 0.60978E-01 -0.23995E-02 2475 0.988E-02 0.149E+00
RMM: 6 -0.159813918025E+04 -0.11752E-01 -0.11378E-02 2603 0.544E-02 0.134E+00
RMM: 7 -0.159808347424E+04 0.55706E-01 -0.60838E-03 2486 0.469E-02 0.413E-01
RMM: 8 -0.159809790994E+04 -0.14436E-01 -0.43239E-03 2538 0.358E-02 0.568E-01
RMM: 9 -0.159808393689E+04 0.13973E-01 -0.27026E-03 2545 0.270E-02 0.289E-01
RMM: 10 -0.159808211985E+04 0.18170E-02 -0.15476E-03 2493 0.252E-02 0.200E-01
RMM: 11 -0.159808224132E+04 -0.12147E-03 -0.10075E-03 2502 0.204E-02 0.182E-01
RMM: 12 -0.159808184815E+04 0.39316E-03 -0.48907E-04 2465 0.142E-02 0.127E-01
RMM: 13 -0.159808155066E+04 0.29749E-03 -0.16507E-04 2318 0.872E-03 0.555E-02
RMM: 14 -0.159808150223E+04 0.48433E-04 -0.56232E-05 2018 0.472E-03 0.369E-02
RMM: 15 -0.159808148559E+04 0.16637E-04 -0.24370E-05 1573 0.291E-03 0.238E-02
RMM: 16 -0.159808147824E+04 0.73526E-05 -0.10688E-05 1373 0.209E-03
1466 T= 1539. E= -.14732872E+04 F= -.15980815E+04 E0= -.15980745E+04 EK= 0.57088E+02 SP= 0.68E+02 SK= 0.22E-01
Information: wavefunction orthogonal band 1203 0.8981
Information: wavefunction orthogonal band 1210 0.8821
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159671777401E+04 0.13637E+01 -0.17717E+00 2421 0.980E-01 0.678E-01
RMM: 2 -0.159692762030E+04 -0.20985E+00 -0.45510E-01 2904 0.354E-01 0.248E+00
RMM: 3 -0.159682315607E+04 0.10446E+00 -0.70055E-02 2593 0.151E-01 0.163E+00
RMM: 4 -0.159686236528E+04 -0.39209E-01 -0.40596E-02 2573 0.109E-01 0.153E+00
RMM: 5 -0.159681555091E+04 0.46814E-01 -0.15740E-02 2454 0.727E-02 0.123E+00
RMM: 6 -0.159677820974E+04 0.37341E-01 -0.71917E-03 2543 0.446E-02 0.992E-01
RMM: 7 -0.159677126801E+04 0.69417E-02 -0.50095E-03 2551 0.403E-02 0.466E-01
RMM: 8 -0.159677900636E+04 -0.77383E-02 -0.49526E-03 2655 0.345E-02 0.658E-01
RMM: 9 -0.159676617943E+04 0.12827E-01 -0.31128E-03 2578 0.322E-02 0.279E-01
RMM: 10 -0.159676570902E+04 0.47041E-03 -0.19086E-03 2557 0.263E-02 0.205E-01
RMM: 11 -0.159676525693E+04 0.45209E-03 -0.86077E-04 2474 0.186E-02 0.170E-01
RMM: 12 -0.159676461712E+04 0.63981E-03 -0.33209E-04 2395 0.122E-02 0.723E-02
RMM: 13 -0.159676454418E+04 0.72940E-04 -0.10293E-04 2288 0.671E-03 0.455E-02
RMM: 14 -0.159676452485E+04 0.19325E-04 -0.35162E-05 1706 0.373E-03 0.268E-02
RMM: 15 -0.159676451876E+04 0.60893E-05 -0.15849E-05 1428 0.243E-03
1467 T= 1497. E= -.14732387E+04 F= -.15967645E+04 E0= -.15967552E+04 EK= 0.55554E+02 SP= 0.68E+02 SK= 0.25E-01
Information: wavefunction orthogonal band 1207 0.8986
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159572356853E+04 0.10410E+01 -0.16357E+00 2421 0.929E-01 0.619E-01
RMM: 2 -0.159587478279E+04 -0.15121E+00 -0.43678E-01 2905 0.338E-01 0.195E+00
RMM: 3 -0.159583898461E+04 0.35798E-01 -0.64897E-02 2622 0.144E-01 0.181E+00
RMM: 4 -0.159597100540E+04 -0.13202E+00 -0.40919E-02 2520 0.112E-01 0.307E+00
RMM: 5 -0.159590944483E+04 0.61561E-01 -0.22290E-02 2507 0.834E-02 0.190E+00
RMM: 6 -0.159577620336E+04 0.13324E+00 -0.10413E-02 2483 0.612E-02 0.524E-01
RMM: 7 -0.159577351473E+04 0.26886E-02 -0.49110E-03 2513 0.418E-02 0.456E-01
RMM: 8 -0.159578586068E+04 -0.12346E-01 -0.49549E-03 2623 0.343E-02 0.584E-01
RMM: 9 -0.159577059655E+04 0.15264E-01 -0.30345E-03 2590 0.293E-02 0.250E-01
RMM: 10 -0.159576940813E+04 0.11884E-02 -0.13241E-03 2479 0.233E-02 0.178E-01
RMM: 11 -0.159576923455E+04 0.17357E-03 -0.65993E-04 2448 0.170E-02 0.110E-01
RMM: 12 -0.159576910203E+04 0.13253E-03 -0.23983E-04 2392 0.102E-02 0.575E-02
RMM: 13 -0.159576898436E+04 0.11767E-03 -0.10013E-04 2324 0.557E-03 0.448E-02
RMM: 14 -0.159576893968E+04 0.44678E-04 -0.30997E-05 1656 0.354E-03 0.231E-02
RMM: 15 -0.159576893103E+04 0.86463E-05 -0.13067E-05 1375 0.227E-03
1468 T= 1465. E= -.14732079E+04 F= -.15957689E+04 E0= -.15957568E+04 EK= 0.54332E+02 SP= 0.68E+02 SK= 0.22E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159538255401E+04 0.38639E+00 -0.15172E+00 2420 0.877E-01 0.583E-01
RMM: 2 -0.159544842419E+04 -0.65870E-01 -0.42787E-01 2929 0.324E-01 0.784E-01
RMM: 3 -0.159572826882E+04 -0.27984E+00 -0.68343E-02 2621 0.142E-01 0.340E+00
RMM: 4 -0.159559457302E+04 0.13370E+00 -0.43019E-02 2482 0.116E-01 0.207E+00
RMM: 5 -0.159565453492E+04 -0.59962E-01 -0.26188E-02 2531 0.881E-02 0.310E+00
RMM: 6 -0.159543772392E+04 0.21681E+00 -0.12956E-02 2484 0.676E-02 0.689E-01
RMM: 7 -0.159543035497E+04 0.73690E-02 -0.58033E-03 2521 0.461E-02 0.304E-01
RMM: 8 -0.159544393935E+04 -0.13584E-01 -0.47366E-03 2576 0.334E-02 0.612E-01
RMM: 9 -0.159542831237E+04 0.15627E-01 -0.23325E-03 2520 0.274E-02 0.254E-01
RMM: 10 -0.159542816786E+04 0.14451E-03 -0.12874E-03 2525 0.216E-02 0.190E-01
RMM: 11 -0.159542858568E+04 -0.41782E-03 -0.92215E-04 2549 0.181E-02 0.175E-01
RMM: 12 -0.159542791307E+04 0.67261E-03 -0.48835E-04 2506 0.135E-02 0.105E-01
RMM: 13 -0.159542769777E+04 0.21530E-03 -0.15458E-04 2317 0.834E-03 0.497E-02
RMM: 14 -0.159542767022E+04 0.27548E-04 -0.54330E-05 1910 0.461E-03 0.283E-02
RMM: 15 -0.159542766873E+04 0.14877E-05 -0.20187E-05 1494 0.277E-03
1469 T= 1449. E= -.14732102E+04 F= -.15954277E+04 E0= -.15954120E+04 EK= 0.53766E+02 SP= 0.68E+02 SK= 0.15E-01
Information: wavefunction orthogonal band 1206 0.8947
Information: wavefunction orthogonal band 1209 0.8737
Information: wavefunction orthogonal band 1210 0.8970
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159559589918E+04 -0.16823E+00 -0.13710E+00 2420 0.855E-01 0.634E-01
RMM: 2 -0.159564710743E+04 -0.51208E-01 -0.35859E-01 2909 0.308E-01 0.878E-01
RMM: 3 -0.159612792100E+04 -0.48081E+00 -0.76141E-02 2562 0.152E-01 0.469E+00
RMM: 4 -0.159583927969E+04 0.28864E+00 -0.53621E-02 2563 0.121E-01 0.227E+00
RMM: 5 -0.159565674644E+04 0.18253E+00 -0.21279E-02 2468 0.909E-02 0.866E-01
RMM: 6 -0.159576387829E+04 -0.10713E+00 -0.14428E-02 2536 0.610E-02 0.230E+00
RMM: 7 -0.159563582174E+04 0.12806E+00 -0.85519E-03 2559 0.488E-02 0.341E-01
RMM: 8 -0.159565168203E+04 -0.15860E-01 -0.53402E-03 2587 0.375E-02 0.633E-01
RMM: 9 -0.159563389406E+04 0.17788E-01 -0.25790E-03 2520 0.280E-02 0.274E-01
RMM: 10 -0.159563383625E+04 0.57803E-04 -0.14581E-03 2531 0.226E-02 0.223E-01
RMM: 11 -0.159563401444E+04 -0.17819E-03 -0.10094E-03 2547 0.185E-02 0.193E-01
RMM: 12 -0.159563312655E+04 0.88789E-03 -0.52674E-04 2498 0.145E-02 0.112E-01
RMM: 13 -0.159563289731E+04 0.22924E-03 -0.17806E-04 2343 0.901E-03 0.520E-02
RMM: 14 -0.159563287245E+04 0.24852E-04 -0.64029E-05 2078 0.504E-03 0.348E-02
RMM: 15 -0.159563286452E+04 0.79381E-05 -0.27283E-05 1614 0.322E-03
1470 T= 1450. E= -.14732254E+04 F= -.15956329E+04 E0= -.15956132E+04 EK= 0.53780E+02 SP= 0.69E+02 SK= 0.92E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159605367954E+04 -0.42081E+00 -0.13558E+00 2420 0.853E-01 0.668E-01
RMM: 2 -0.159612946698E+04 -0.75787E-01 -0.34646E-01 2895 0.310E-01 0.148E+00
RMM: 3 -0.159634019463E+04 -0.21073E+00 -0.63705E-02 2551 0.143E-01 0.316E+00
RMM: 4 -0.159641992415E+04 -0.79730E-01 -0.53340E-02 2626 0.111E-01 0.249E+00
RMM: 5 -0.159630761521E+04 0.11231E+00 -0.26396E-02 2521 0.883E-02 0.315E+00
RMM: 6 -0.159610068303E+04 0.20693E+00 -0.19776E-02 2572 0.777E-02 0.666E-01
RMM: 7 -0.159609635228E+04 0.43308E-02 -0.85310E-03 2573 0.505E-02 0.442E-01
RMM: 8 -0.159610744997E+04 -0.11098E-01 -0.56630E-03 2570 0.365E-02 0.640E-01
RMM: 9 -0.159609019435E+04 0.17256E-01 -0.23141E-03 2469 0.291E-02 0.273E-01
RMM: 10 -0.159609032497E+04 -0.13061E-03 -0.13334E-03 2502 0.227E-02 0.253E-01
RMM: 11 -0.159609005739E+04 0.26757E-03 -0.96744E-04 2523 0.193E-02 0.194E-01
RMM: 12 -0.159608956664E+04 0.49076E-03 -0.52301E-04 2472 0.151E-02 0.102E-01
RMM: 13 -0.159608941717E+04 0.14946E-03 -0.17410E-04 2331 0.894E-03 0.489E-02
RMM: 14 -0.159608938475E+04 0.32422E-04 -0.53420E-05 1938 0.474E-03 0.265E-02
RMM: 15 -0.159608938117E+04 0.35861E-05 -0.21890E-05 1521 0.286E-03
1471 T= 1458. E= -.14732384E+04 F= -.15960894E+04 E0= -.15960664E+04 EK= 0.54092E+02 SP= 0.69E+02 SK= 0.50E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159651486941E+04 -0.42548E+00 -0.13727E+00 2421 0.852E-01 0.668E-01
RMM: 2 -0.159656897292E+04 -0.54104E-01 -0.34976E-01 2895 0.313E-01 0.875E-01
RMM: 3 -0.159708274345E+04 -0.51377E+00 -0.76478E-02 2592 0.151E-01 0.440E+00
RMM: 4 -0.159676317259E+04 0.31957E+00 -0.57986E-02 2496 0.130E-01 0.317E+00
RMM: 5 -0.159660933905E+04 0.15383E+00 -0.25947E-02 2475 0.102E-01 0.133E+00
RMM: 6 -0.159661944959E+04 -0.10111E-01 -0.11850E-02 2564 0.567E-02 0.155E+00
RMM: 7 -0.159655680113E+04 0.62648E-01 -0.91808E-03 2555 0.522E-02 0.428E-01
RMM: 8 -0.159656437358E+04 -0.75724E-02 -0.50464E-03 2559 0.363E-02 0.606E-01
RMM: 9 -0.159655195411E+04 0.12419E-01 -0.23734E-03 2498 0.286E-02 0.266E-01
RMM: 10 -0.159655212488E+04 -0.17078E-03 -0.13561E-03 2505 0.227E-02 0.227E-01
RMM: 11 -0.159655220100E+04 -0.76114E-04 -0.96712E-04 2518 0.188E-02 0.197E-01
RMM: 12 -0.159655127563E+04 0.92536E-03 -0.56354E-04 2499 0.149E-02 0.110E-01
RMM: 13 -0.159655106220E+04 0.21343E-03 -0.19986E-04 2362 0.969E-03 0.581E-02
RMM: 14 -0.159655103105E+04 0.31155E-04 -0.61565E-05 2087 0.524E-03 0.354E-02
RMM: 15 -0.159655101810E+04 0.12949E-04 -0.27147E-05 1604 0.312E-03 0.253E-02
RMM: 16 -0.159655101468E+04 0.34193E-05 -0.10698E-05 1371 0.208E-03
1472 T= 1468. E= -.14732511E+04 F= -.15965510E+04 E0= -.15965268E+04 EK= 0.54446E+02 SP= 0.69E+02 SK= 0.25E-02
Information: wavefunction orthogonal band 1208 0.8395
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159682046327E+04 -0.26945E+00 -0.13486E+00 2420 0.843E-01 0.630E-01
RMM: 2 -0.159694038378E+04 -0.11992E+00 -0.34933E-01 2891 0.315E-01 0.203E+00
RMM: 3 -0.159696710686E+04 -0.26723E-01 -0.57822E-02 2577 0.137E-01 0.207E+00
RMM: 4 -0.159710226624E+04 -0.13516E+00 -0.47280E-02 2643 0.104E-01 0.213E+00
RMM: 5 -0.159704507616E+04 0.57190E-01 -0.22973E-02 2518 0.807E-02 0.292E+00
RMM: 6 -0.159686186361E+04 0.18321E+00 -0.16578E-02 2560 0.705E-02 0.584E-01
RMM: 7 -0.159685861387E+04 0.32497E-02 -0.59387E-03 2515 0.461E-02 0.361E-01
RMM: 8 -0.159687241311E+04 -0.13799E-01 -0.42801E-03 2565 0.330E-02 0.600E-01
RMM: 9 -0.159685831283E+04 0.14100E-01 -0.22557E-03 2515 0.262E-02 0.282E-01
RMM: 10 -0.159685665990E+04 0.16529E-02 -0.11543E-03 2499 0.209E-02 0.198E-01
RMM: 11 -0.159685657699E+04 0.82915E-04 -0.78895E-04 2514 0.175E-02 0.140E-01
RMM: 12 -0.159685634824E+04 0.22875E-03 -0.37365E-04 2445 0.124E-02 0.878E-02
RMM: 13 -0.159685620908E+04 0.13916E-03 -0.12785E-04 2311 0.746E-03 0.562E-02
RMM: 14 -0.159685615413E+04 0.54947E-04 -0.46796E-05 1847 0.435E-03 0.255E-02
RMM: 15 -0.159685614971E+04 0.44190E-05 -0.17870E-05 1431 0.262E-03
1473 T= 1474. E= -.14732506E+04 F= -.15968561E+04 E0= -.15968333E+04 EK= 0.54685E+02 SP= 0.69E+02 SK= 0.11E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159690416218E+04 -0.48008E-01 -0.13295E+00 2421 0.824E-01 0.580E-01
RMM: 2 -0.159706611075E+04 -0.16195E+00 -0.37311E-01 2904 0.316E-01 0.241E+00
RMM: 3 -0.159699816857E+04 0.67942E-01 -0.56661E-02 2591 0.136E-01 0.147E+00
RMM: 4 -0.159706016497E+04 -0.61996E-01 -0.40972E-02 2612 0.102E-01 0.182E+00
RMM: 5 -0.159695969111E+04 0.10047E+00 -0.17207E-02 2476 0.760E-02 0.100E+00
RMM: 6 -0.159699705186E+04 -0.37361E-01 -0.87282E-03 2575 0.462E-02 0.137E+00
RMM: 7 -0.159694576638E+04 0.51285E-01 -0.47972E-03 2523 0.385E-02 0.327E-01
RMM: 8 -0.159695376131E+04 -0.79949E-02 -0.32924E-03 2548 0.303E-02 0.552E-01
RMM: 9 -0.159694328650E+04 0.10475E-01 -0.22407E-03 2549 0.272E-02 0.296E-01
RMM: 10 -0.159694261939E+04 0.66710E-03 -0.11052E-03 2491 0.212E-02 0.235E-01
RMM: 11 -0.159694209465E+04 0.52474E-03 -0.64094E-04 2470 0.165E-02 0.144E-01
RMM: 12 -0.159694191353E+04 0.18112E-03 -0.27899E-04 2367 0.114E-02 0.850E-02
RMM: 13 -0.159694181918E+04 0.94350E-04 -0.92263E-05 2284 0.660E-03 0.351E-02
RMM: 14 -0.159694181488E+04 0.42982E-05 -0.31723E-05 1663 0.350E-03
1474 T= 1475. E= -.14732478E+04 F= -.15969418E+04 E0= -.15969229E+04 EK= 0.54730E+02 SP= 0.69E+02 SK= 0.39E-03
Information: wavefunction orthogonal band 1206 0.8908
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159679178869E+04 0.15003E+00 -0.13226E+00 2420 0.810E-01 0.554E-01
RMM: 2 -0.159691501656E+04 -0.12323E+00 -0.37247E-01 2916 0.314E-01 0.195E+00
RMM: 3 -0.159688976940E+04 0.25247E-01 -0.53735E-02 2615 0.131E-01 0.157E+00
RMM: 4 -0.159701317556E+04 -0.12341E+00 -0.40019E-02 2656 0.962E-02 0.164E+00
RMM: 5 -0.159698781255E+04 0.25363E-01 -0.19754E-02 2501 0.737E-02 0.288E+00
RMM: 6 -0.159683442920E+04 0.15338E+00 -0.12170E-02 2535 0.626E-02 0.487E-01
RMM: 7 -0.159683231231E+04 0.21169E-02 -0.69784E-03 2602 0.437E-02 0.313E-01
RMM: 8 -0.159683602656E+04 -0.37142E-02 -0.28072E-03 2491 0.302E-02 0.365E-01
RMM: 9 -0.159683462151E+04 0.14051E-02 -0.19596E-03 2538 0.231E-02 0.366E-01
RMM: 10 -0.159683030206E+04 0.43194E-02 -0.10210E-03 2497 0.200E-02 0.164E-01
RMM: 11 -0.159683066082E+04 -0.35876E-03 -0.71819E-04 2532 0.157E-02 0.169E-01
RMM: 12 -0.159683010049E+04 0.56034E-03 -0.29905E-04 2419 0.112E-02 0.731E-02
RMM: 13 -0.159682999811E+04 0.10237E-03 -0.93408E-05 2286 0.660E-03 0.390E-02
RMM: 14 -0.159682999076E+04 0.73565E-05 -0.31468E-05 1666 0.352E-03
1475 T= 1472. E= -.14732368E+04 F= -.15968300E+04 E0= -.15968166E+04 EK= 0.54608E+02 SP= 0.69E+02 SK= 0.28E-04
Information: wavefunction orthogonal band 1203 0.8999
Information: wavefunction orthogonal band 1208 0.8743
Information: wavefunction orthogonal band 1209 0.8809
Information: wavefunction orthogonal band 1210 0.8864
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159667805984E+04 0.15194E+00 -0.12518E+00 2420 0.801E-01 0.553E-01
RMM: 2 -0.159677932115E+04 -0.10126E+00 -0.31606E-01 2892 0.303E-01 0.164E+00
RMM: 3 -0.159677208754E+04 0.72336E-02 -0.49104E-02 2657 0.124E-01 0.167E+00
RMM: 4 -0.159679698081E+04 -0.24893E-01 -0.25517E-02 2552 0.878E-02 0.131E+00
RMM: 5 -0.159681164121E+04 -0.14660E-01 -0.12977E-02 2488 0.623E-02 0.203E+00
RMM: 6 -0.159671712194E+04 0.94519E-01 -0.87619E-03 2530 0.517E-02 0.581E-01
RMM: 7 -0.159671195392E+04 0.51680E-02 -0.39239E-03 2488 0.387E-02 0.333E-01
RMM: 8 -0.159671730887E+04 -0.53550E-02 -0.29544E-03 2556 0.300E-02 0.436E-01
RMM: 9 -0.159671958437E+04 -0.22755E-02 -0.31742E-03 2681 0.277E-02 0.474E-01
RMM: 10 -0.159671064731E+04 0.89371E-02 -0.16609E-03 2556 0.232E-02 0.156E-01
RMM: 11 -0.159671047221E+04 0.17510E-03 -0.70247E-04 2472 0.164E-02 0.140E-01
RMM: 12 -0.159671017007E+04 0.30215E-03 -0.28280E-04 2400 0.110E-02 0.729E-02
RMM: 13 -0.159671006329E+04 0.10677E-03 -0.84899E-05 2277 0.621E-03 0.410E-02
RMM: 14 -0.159671004986E+04 0.13434E-04 -0.30297E-05 1653 0.337E-03 0.268E-02
RMM: 15 -0.159671004330E+04 0.65630E-05 -0.11110E-05 1370 0.211E-03
1476 T= 1470. E= -.14732131E+04 F= -.15967100E+04 E0= -.15967019E+04 EK= 0.54516E+02 SP= 0.69E+02 SK= 0.12E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159686539348E+04 -0.15534E+00 -0.11762E+00 2420 0.780E-01 0.535E-01
RMM: 2 -0.159696805018E+04 -0.10266E+00 -0.29821E-01 2890 0.293E-01 0.153E+00
RMM: 3 -0.159696198185E+04 0.60683E-02 -0.47357E-02 2668 0.121E-01 0.173E+00
RMM: 4 -0.159706115720E+04 -0.99175E-01 -0.37595E-02 2605 0.953E-02 0.162E+00
RMM: 5 -0.159712974416E+04 -0.68587E-01 -0.25758E-02 2543 0.807E-02 0.332E+00
RMM: 6 -0.159690362704E+04 0.22612E+00 -0.16180E-02 2531 0.722E-02 0.591E-01
RMM: 7 -0.159690164949E+04 0.19775E-02 -0.68911E-03 2547 0.457E-02 0.413E-01
RMM: 8 -0.159690265434E+04 -0.10049E-02 -0.45045E-03 2581 0.327E-02 0.464E-01
RMM: 9 -0.159689582791E+04 0.68264E-02 -0.17664E-03 2463 0.265E-02 0.217E-01
RMM: 10 -0.159689609753E+04 -0.26962E-03 -0.12393E-03 2527 0.215E-02 0.195E-01
RMM: 11 -0.159689571998E+04 0.37754E-03 -0.72326E-04 2495 0.165E-02 0.150E-01
RMM: 12 -0.159689523084E+04 0.48915E-03 -0.30487E-04 2417 0.116E-02 0.650E-02
RMM: 13 -0.159689515443E+04 0.76401E-04 -0.91848E-05 2292 0.653E-03 0.367E-02
RMM: 14 -0.159689513811E+04 0.16326E-04 -0.32979E-05 1678 0.351E-03 0.208E-02
RMM: 15 -0.159689513125E+04 0.68539E-05 -0.12014E-05 1371 0.222E-03
1477 T= 1475. E= -.14732088E+04 F= -.15968951E+04 E0= -.15968916E+04 EK= 0.54737E+02 SP= 0.69E+02 SK= 0.68E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159745821881E+04 -0.56308E+00 -0.10848E+00 2420 0.743E-01 0.525E-01
RMM: 2 -0.159750498078E+04 -0.46762E-01 -0.29056E-01 2935 0.282E-01 0.881E-01
RMM: 3 -0.159766257482E+04 -0.15759E+00 -0.45492E-02 2637 0.119E-01 0.260E+00
RMM: 4 -0.159752209363E+04 0.14048E+00 -0.20406E-02 2466 0.864E-02 0.105E+00
RMM: 5 -0.159750972121E+04 0.12372E-01 -0.89160E-03 2521 0.558E-02 0.758E-01
RMM: 6 -0.159750979700E+04 -0.75790E-04 -0.46918E-03 2562 0.353E-02 0.108E+00
RMM: 7 -0.159748955169E+04 0.20245E-01 -0.31537E-03 2520 0.331E-02 0.345E-01
RMM: 8 -0.159749740607E+04 -0.78544E-02 -0.30299E-03 2657 0.282E-02 0.467E-01
RMM: 9 -0.159748992132E+04 0.74847E-02 -0.22152E-03 2643 0.240E-02 0.247E-01
RMM: 10 -0.159748847711E+04 0.14442E-02 -0.10495E-03 2515 0.199E-02 0.156E-01
RMM: 11 -0.159748829136E+04 0.18575E-03 -0.54161E-04 2469 0.152E-02 0.100E-01
RMM: 12 -0.159748811664E+04 0.17472E-03 -0.19302E-04 2379 0.932E-03 0.669E-02
RMM: 13 -0.159748800595E+04 0.11070E-03 -0.60954E-05 2083 0.506E-03 0.370E-02
RMM: 14 -0.159748798083E+04 0.25111E-04 -0.20632E-05 1486 0.297E-03 0.214E-02
RMM: 15 -0.159748797556E+04 0.52713E-05 -0.78616E-06 1370 0.183E-03
1478 T= 1492. E= -.14732271E+04 F= -.15974880E+04 E0= -.15974892E+04 EK= 0.55365E+02 SP= 0.69E+02 SK= 0.12E-02
Information: wavefunction orthogonal band 1208 0.8950
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159824095493E+04 -0.75297E+00 -0.11373E+00 2420 0.749E-01 0.536E-01
RMM: 2 -0.159827938173E+04 -0.38427E-01 -0.30763E-01 2931 0.290E-01 0.810E-01
RMM: 3 -0.159852937704E+04 -0.25000E+00 -0.55027E-02 2563 0.132E-01 0.330E+00
RMM: 4 -0.159838289623E+04 0.14648E+00 -0.31026E-02 2526 0.963E-02 0.169E+00
RMM: 5 -0.159837380349E+04 0.90927E-02 -0.14145E-02 2482 0.708E-02 0.197E+00
RMM: 6 -0.159828284877E+04 0.90955E-01 -0.71338E-03 2528 0.477E-02 0.538E-01
RMM: 7 -0.159827707822E+04 0.57706E-02 -0.39901E-03 2528 0.370E-02 0.346E-01
RMM: 8 -0.159828180128E+04 -0.47231E-02 -0.29278E-03 2572 0.273E-02 0.498E-01
RMM: 9 -0.159827320874E+04 0.85925E-02 -0.16251E-03 2525 0.232E-02 0.192E-01
RMM: 10 -0.159827338552E+04 -0.17678E-03 -0.89482E-04 2515 0.184E-02 0.174E-01
RMM: 11 -0.159827314333E+04 0.24219E-03 -0.56407E-04 2496 0.150E-02 0.154E-01
RMM: 12 -0.159827285137E+04 0.29196E-03 -0.26837E-04 2411 0.112E-02 0.620E-02
RMM: 13 -0.159827278559E+04 0.65782E-04 -0.78400E-05 2262 0.603E-03 0.334E-02
RMM: 14 -0.159827277294E+04 0.12652E-04 -0.26991E-05 1613 0.313E-03 0.188E-02
RMM: 15 -0.159827277151E+04 0.14283E-05 -0.10437E-05 1371 0.196E-03
1479 T= 1514. E= -.14732580E+04 F= -.15982728E+04 E0= -.15982786E+04 EK= 0.56181E+02 SP= 0.69E+02 SK= 0.11E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159885605101E+04 -0.58328E+00 -0.12608E+00 2420 0.790E-01 0.572E-01
RMM: 2 -0.159891945789E+04 -0.63407E-01 -0.32719E-01 2918 0.306E-01 0.110E+00
RMM: 3 -0.159908757108E+04 -0.16811E+00 -0.55801E-02 2642 0.130E-01 0.285E+00
RMM: 4 -0.159891549635E+04 0.17207E+00 -0.22488E-02 2471 0.930E-02 0.105E+00
RMM: 5 -0.159891347427E+04 0.20221E-02 -0.10174E-02 2521 0.601E-02 0.704E-01
RMM: 6 -0.159892750131E+04 -0.14027E-01 -0.56520E-03 2556 0.382E-02 0.131E+00
RMM: 7 -0.159889305414E+04 0.34447E-01 -0.35578E-03 2521 0.339E-02 0.338E-01
RMM: 8 -0.159890205274E+04 -0.89986E-02 -0.37271E-03 2666 0.305E-02 0.522E-01
RMM: 9 -0.159889144532E+04 0.10607E-01 -0.20185E-03 2580 0.242E-02 0.242E-01
RMM: 10 -0.159889081696E+04 0.62836E-03 -0.10377E-03 2510 0.200E-02 0.186E-01
RMM: 11 -0.159889076249E+04 0.54471E-04 -0.57872E-04 2481 0.157E-02 0.135E-01
RMM: 12 -0.159889048172E+04 0.28076E-03 -0.22990E-04 2367 0.102E-02 0.722E-02
RMM: 13 -0.159889039392E+04 0.87808E-04 -0.72980E-05 2197 0.560E-03 0.410E-02
RMM: 14 -0.159889036164E+04 0.32280E-04 -0.28606E-05 1628 0.326E-03 0.244E-02
RMM: 15 -0.159889035455E+04 0.70913E-05 -0.11136E-05 1372 0.207E-03
1480 T= 1532. E= -.14732723E+04 F= -.15988904E+04 E0= -.15988979E+04 EK= 0.56833E+02 SP= 0.69E+02 SK= 0.41E-03
Information: wavefunction orthogonal band 1209 0.8911
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159916978131E+04 -0.27942E+00 -0.13478E+00 2420 0.821E-01 0.574E-01
RMM: 2 -0.159930113201E+04 -0.13135E+00 -0.34307E-01 2894 0.317E-01 0.188E+00
RMM: 3 -0.159927185249E+04 0.29280E-01 -0.56657E-02 2666 0.132E-01 0.174E+00
RMM: 4 -0.159932469348E+04 -0.52841E-01 -0.27464E-02 2504 0.967E-02 0.231E+00
RMM: 5 -0.159929453255E+04 0.30161E-01 -0.16781E-02 2510 0.712E-02 0.183E+00
RMM: 6 -0.159921369971E+04 0.80833E-01 -0.86386E-03 2494 0.557E-02 0.457E-01
RMM: 7 -0.159921217125E+04 0.15285E-02 -0.38582E-03 2544 0.351E-02 0.398E-01
RMM: 8 -0.159922284711E+04 -0.10676E-01 -0.46610E-03 2671 0.324E-02 0.627E-01
RMM: 9 -0.159920680924E+04 0.16038E-01 -0.28491E-03 2617 0.285E-02 0.213E-01
RMM: 10 -0.159920651847E+04 0.29077E-03 -0.12348E-03 2489 0.220E-02 0.171E-01
RMM: 11 -0.159920630614E+04 0.21233E-03 -0.65409E-04 2482 0.159E-02 0.138E-01
RMM: 12 -0.159920587294E+04 0.43320E-03 -0.23108E-04 2387 0.103E-02 0.638E-02
RMM: 13 -0.159920578745E+04 0.85492E-04 -0.75845E-05 2193 0.572E-03 0.359E-02
RMM: 14 -0.159920577433E+04 0.13121E-04 -0.27822E-05 1612 0.326E-03 0.233E-02
RMM: 15 -0.159920576889E+04 0.54398E-05 -0.11957E-05 1378 0.211E-03
1481 T= 1541. E= -.14732674E+04 F= -.15992058E+04 E0= -.15992099E+04 EK= 0.57173E+02 SP= 0.69E+02 SK= 0.43E-08
Information: wavefunction orthogonal band 1210 0.8640
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159933495717E+04 -0.12918E+00 -0.13756E+00 2420 0.828E-01 0.572E-01
RMM: 2 -0.159940403192E+04 -0.69075E-01 -0.36320E-01 2911 0.319E-01 0.110E+00
RMM: 3 -0.159952784853E+04 -0.12382E+00 -0.59014E-02 2657 0.134E-01 0.254E+00
RMM: 4 -0.159967970458E+04 -0.15186E+00 -0.41103E-02 2595 0.103E-01 0.235E+00
RMM: 5 -0.159947625011E+04 0.20345E+00 -0.21390E-02 2518 0.796E-02 0.245E+00
RMM: 6 -0.159938006291E+04 0.96187E-01 -0.13084E-02 2532 0.651E-02 0.543E-01
RMM: 7 -0.159937609247E+04 0.39704E-02 -0.62968E-03 2582 0.434E-02 0.341E-01
RMM: 8 -0.159938535236E+04 -0.92599E-02 -0.44209E-03 2574 0.341E-02 0.556E-01
RMM: 9 -0.159937387836E+04 0.11474E-01 -0.25515E-03 2543 0.281E-02 0.257E-01
RMM: 10 -0.159937312938E+04 0.74898E-03 -0.12496E-03 2480 0.224E-02 0.163E-01
RMM: 11 -0.159937305476E+04 0.74627E-04 -0.59836E-04 2442 0.167E-02 0.136E-01
RMM: 12 -0.159937278340E+04 0.27136E-03 -0.26659E-04 2425 0.109E-02 0.875E-02
RMM: 13 -0.159937266967E+04 0.11373E-03 -0.99766E-05 2307 0.665E-03 0.430E-02
RMM: 14 -0.159937263495E+04 0.34720E-04 -0.37110E-05 1716 0.378E-03 0.267E-02
RMM: 15 -0.159937262383E+04 0.11117E-04 -0.14303E-05 1380 0.239E-03 0.150E-02
RMM: 16 -0.159937262327E+04 0.56224E-06 -0.62882E-06 1362 0.156E-03
1482 T= 1546. E= -.14732471E+04 F= -.15993726E+04 E0= -.15993680E+04 EK= 0.57341E+02 SP= 0.69E+02 SK= 0.57E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159959873642E+04 -0.22611E+00 -0.13268E+00 2422 0.800E-01 0.567E-01
RMM: 2 -0.159969012639E+04 -0.91390E-01 -0.38621E-01 2928 0.313E-01 0.147E+00
RMM: 3 -0.159973290266E+04 -0.42776E-01 -0.53845E-02 2669 0.129E-01 0.200E+00
RMM: 4 -0.159985803941E+04 -0.12514E+00 -0.29447E-02 2520 0.931E-02 0.241E+00
RMM: 5 -0.159967077962E+04 0.18726E+00 -0.12300E-02 2483 0.650E-02 0.118E+00
RMM: 6 -0.159964220356E+04 0.28576E-01 -0.78822E-03 2512 0.510E-02 0.436E-01
RMM: 7 -0.159965020972E+04 -0.80062E-02 -0.44805E-03 2537 0.371E-02 0.570E-01
RMM: 8 -0.159964374296E+04 0.64668E-02 -0.34585E-03 2586 0.303E-02 0.455E-01
RMM: 9 -0.159963877032E+04 0.49726E-02 -0.14891E-03 2479 0.244E-02 0.216E-01
RMM: 10 -0.159963860571E+04 0.16462E-03 -0.10263E-03 2533 0.195E-02 0.160E-01
RMM: 11 -0.159963836031E+04 0.24539E-03 -0.50967E-04 2454 0.150E-02 0.977E-02
RMM: 12 -0.159963826955E+04 0.90763E-04 -0.20736E-04 2357 0.946E-03 0.624E-02
RMM: 13 -0.159963818732E+04 0.82229E-04 -0.66882E-05 2122 0.532E-03 0.318E-02
RMM: 14 -0.159963816359E+04 0.23727E-04 -0.28355E-05 1617 0.306E-03 0.190E-02
RMM: 15 -0.159963815803E+04 0.55655E-05 -0.95096E-06 1369 0.189E-03
1483 T= 1551. E= -.14732525E+04 F= -.15996382E+04 E0= -.15996222E+04 EK= 0.57538E+02 SP= 0.69E+02 SK= 0.26E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159997778847E+04 -0.33962E+00 -0.13026E+00 2422 0.789E-01 0.553E-01
RMM: 2 -0.160004331149E+04 -0.65523E-01 -0.39261E-01 2935 0.309E-01 0.999E-01
RMM: 3 -0.160018973458E+04 -0.14642E+00 -0.54585E-02 2639 0.130E-01 0.269E+00
RMM: 4 -0.160032639703E+04 -0.13666E+00 -0.37784E-02 2516 0.105E-01 0.317E+00
RMM: 5 -0.160008211334E+04 0.24428E+00 -0.17629E-02 2496 0.766E-02 0.142E+00
RMM: 6 -0.160002216495E+04 0.59948E-01 -0.98529E-03 2500 0.585E-02 0.453E-01
RMM: 7 -0.160002911693E+04 -0.69520E-02 -0.51843E-03 2577 0.383E-02 0.492E-01
RMM: 8 -0.160002407244E+04 0.50445E-02 -0.30803E-03 2530 0.286E-02 0.493E-01
RMM: 9 -0.160001885084E+04 0.52216E-02 -0.15820E-03 2495 0.247E-02 0.202E-01
RMM: 10 -0.160001872724E+04 0.12360E-03 -0.10192E-03 2511 0.201E-02 0.183E-01
RMM: 11 -0.160001852400E+04 0.20324E-03 -0.64091E-04 2489 0.165E-02 0.128E-01
RMM: 12 -0.160001829370E+04 0.23030E-03 -0.27715E-04 2418 0.112E-02 0.689E-02
RMM: 13 -0.160001822002E+04 0.73678E-04 -0.86101E-05 2291 0.606E-03 0.400E-02
RMM: 14 -0.160001819166E+04 0.28364E-04 -0.36282E-05 1685 0.349E-03 0.248E-02
RMM: 15 -0.160001818333E+04 0.83338E-05 -0.12249E-05 1375 0.224E-03
1484 T= 1558. E= -.14732714E+04 F= -.16000182E+04 E0= -.15999931E+04 EK= 0.57788E+02 SP= 0.69E+02 SK= 0.65E-02
Information: wavefunction orthogonal band 1204 0.8799
Information: wavefunction orthogonal band 1210 0.8942
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160025926188E+04 -0.24107E+00 -0.12905E+00 2421 0.800E-01 0.585E-01
RMM: 2 -0.160042265903E+04 -0.16340E+00 -0.37855E-01 2913 0.310E-01 0.204E+00
RMM: 3 -0.160035390540E+04 0.68754E-01 -0.55767E-02 2606 0.133E-01 0.167E+00
RMM: 4 -0.160075346495E+04 -0.39956E+00 -0.55024E-02 2645 0.107E-01 0.302E+00
RMM: 5 -0.160046139579E+04 0.29207E+00 -0.31517E-02 2537 0.922E-02 0.288E+00
RMM: 6 -0.160030499640E+04 0.15640E+00 -0.18669E-02 2554 0.780E-02 0.537E-01
RMM: 7 -0.160030320199E+04 0.17944E-02 -0.82900E-03 2591 0.473E-02 0.427E-01
RMM: 8 -0.160030607266E+04 -0.28707E-02 -0.49794E-03 2553 0.357E-02 0.553E-01
RMM: 9 -0.160029772490E+04 0.83478E-02 -0.19475E-03 2451 0.277E-02 0.188E-01
RMM: 10 -0.160029772207E+04 0.28346E-05 -0.10539E-03 2476 0.208E-02 0.175E-01
RMM: 11 -0.160029758156E+04 0.14051E-03 -0.55935E-04 2456 0.158E-02 0.122E-01
RMM: 12 -0.160029741665E+04 0.16491E-03 -0.26124E-04 2407 0.106E-02 0.696E-02
RMM: 13 -0.160029731218E+04 0.10447E-03 -0.90408E-05 2277 0.625E-03 0.396E-02
RMM: 14 -0.160029727899E+04 0.33186E-04 -0.38564E-05 1701 0.366E-03 0.221E-02
RMM: 15 -0.160029727314E+04 0.58510E-05 -0.14646E-05 1386 0.239E-03
1485 T= 1560. E= -.14732986E+04 F= -.16002973E+04 E0= -.16002670E+04 EK= 0.57874E+02 SP= 0.69E+02 SK= 0.13E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160017645818E+04 0.12082E+00 -0.13297E+00 2420 0.809E-01 0.596E-01
RMM: 2 -0.160026157774E+04 -0.85120E-01 -0.37967E-01 2921 0.314E-01 0.139E+00
RMM: 3 -0.160035342134E+04 -0.91844E-01 -0.57839E-02 2610 0.134E-01 0.242E+00
RMM: 4 -0.160040210181E+04 -0.48680E-01 -0.35576E-02 2606 0.997E-02 0.189E+00
RMM: 5 -0.160032092033E+04 0.81181E-01 -0.16475E-02 2510 0.701E-02 0.253E+00
RMM: 6 -0.160022401614E+04 0.96904E-01 -0.13327E-02 2557 0.640E-02 0.641E-01
RMM: 7 -0.160021954081E+04 0.44753E-02 -0.42927E-03 2475 0.415E-02 0.354E-01
RMM: 8 -0.160022500929E+04 -0.54685E-02 -0.36300E-03 2562 0.304E-02 0.559E-01
RMM: 9 -0.160021616848E+04 0.88408E-02 -0.22255E-03 2531 0.270E-02 0.241E-01
RMM: 10 -0.160021563847E+04 0.53001E-03 -0.10751E-03 2489 0.206E-02 0.169E-01
RMM: 11 -0.160021558085E+04 0.57624E-04 -0.67192E-04 2489 0.167E-02 0.133E-01
RMM: 12 -0.160021534615E+04 0.23470E-03 -0.27547E-04 2401 0.115E-02 0.668E-02
RMM: 13 -0.160021529993E+04 0.46216E-04 -0.86645E-05 2269 0.625E-03 0.358E-02
RMM: 14 -0.160021528871E+04 0.11219E-04 -0.32448E-05 1651 0.341E-03 0.261E-02
RMM: 15 -0.160021528497E+04 0.37393E-05 -0.12047E-05 1370 0.216E-03
1486 T= 1552. E= -.14733019E+04 F= -.16002153E+04 E0= -.16001820E+04 EK= 0.57566E+02 SP= 0.69E+02 SK= 0.21E-01
Information: wavefunction orthogonal band 1205 0.8874
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159968855231E+04 0.52674E+00 -0.13014E+00 2420 0.795E-01 0.585E-01
RMM: 2 -0.159977944487E+04 -0.90893E-01 -0.37401E-01 2912 0.311E-01 0.158E+00
RMM: 3 -0.159982987241E+04 -0.50428E-01 -0.55123E-02 2607 0.132E-01 0.208E+00
RMM: 4 -0.160004562676E+04 -0.21575E+00 -0.33172E-02 2615 0.941E-02 0.340E+00
RMM: 5 -0.159974288522E+04 0.30274E+00 -0.14669E-02 2495 0.705E-02 0.795E-01
RMM: 6 -0.159973348256E+04 0.94027E-02 -0.80896E-03 2551 0.503E-02 0.478E-01
RMM: 7 -0.159973203557E+04 0.14470E-02 -0.37644E-03 2500 0.356E-02 0.410E-01
RMM: 8 -0.159973889512E+04 -0.68596E-02 -0.33248E-03 2617 0.280E-02 0.470E-01
RMM: 9 -0.159972877059E+04 0.10125E-01 -0.21394E-03 2594 0.239E-02 0.264E-01
RMM: 10 -0.159972733831E+04 0.14323E-02 -0.97319E-04 2477 0.196E-02 0.137E-01
RMM: 11 -0.159972723152E+04 0.10679E-03 -0.51884E-04 2459 0.150E-02 0.119E-01
RMM: 12 -0.159972698333E+04 0.24819E-03 -0.20126E-04 2363 0.982E-03 0.540E-02
RMM: 13 -0.159972696177E+04 0.21560E-04 -0.63483E-05 2102 0.519E-03 0.443E-02
RMM: 14 -0.159972692504E+04 0.36727E-04 -0.23634E-05 1530 0.302E-03 0.220E-02
RMM: 15 -0.159972692000E+04 0.50451E-05 -0.92766E-06 1371 0.193E-03
1487 T= 1532. E= -.14732909E+04 F= -.15997269E+04 E0= -.15996899E+04 EK= 0.56819E+02 SP= 0.70E+02 SK= 0.28E-01
Information: wavefunction orthogonal band 1209 0.8876
Information: wavefunction orthogonal band 1210 0.8948
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159893796388E+04 0.78896E+00 -0.12652E+00 2420 0.787E-01 0.574E-01
RMM: 2 -0.159897544025E+04 -0.37476E-01 -0.35328E-01 2919 0.305E-01 0.476E-01
RMM: 3 -0.159970898190E+04 -0.73354E+00 -0.76067E-02 2588 0.148E-01 0.527E+00
RMM: 4 -0.159904639069E+04 0.66259E+00 -0.37545E-02 2454 0.115E-01 0.169E+00
RMM: 5 -0.159899398798E+04 0.52403E-01 -0.15789E-02 2523 0.768E-02 0.776E-01
RMM: 6 -0.159903718346E+04 -0.43195E-01 -0.87813E-03 2529 0.480E-02 0.176E+00
RMM: 7 -0.159898101862E+04 0.56165E-01 -0.56307E-03 2533 0.423E-02 0.417E-01
RMM: 8 -0.159898480786E+04 -0.37892E-02 -0.41721E-03 2582 0.336E-02 0.577E-01
RMM: 9 -0.159897552145E+04 0.92864E-02 -0.22218E-03 2515 0.272E-02 0.240E-01
RMM: 10 -0.159897514036E+04 0.38109E-03 -0.10496E-03 2481 0.204E-02 0.188E-01
RMM: 11 -0.159897491429E+04 0.22607E-03 -0.60253E-04 2458 0.164E-02 0.143E-01
RMM: 12 -0.159897468269E+04 0.23160E-03 -0.28983E-04 2388 0.118E-02 0.649E-02
RMM: 13 -0.159897463678E+04 0.45912E-04 -0.10402E-04 2327 0.660E-03 0.464E-02
RMM: 14 -0.159897461565E+04 0.21126E-04 -0.39681E-05 1729 0.368E-03 0.277E-02
RMM: 15 -0.159897460436E+04 0.11294E-04 -0.15794E-05 1407 0.245E-03 0.170E-02
RMM: 16 -0.159897460345E+04 0.90624E-06 -0.71420E-06 1357 0.165E-03
1488 T= 1504. E= -.14732725E+04 F= -.15989746E+04 E0= -.15989317E+04 EK= 0.55790E+02 SP= 0.70E+02 SK= 0.31E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159819432989E+04 0.78027E+00 -0.13050E+00 2421 0.801E-01 0.535E-01
RMM: 2 -0.159829717526E+04 -0.10285E+00 -0.36272E-01 2912 0.309E-01 0.149E+00
RMM: 3 -0.159830850672E+04 -0.11331E-01 -0.51038E-02 2621 0.127E-01 0.192E+00
RMM: 4 -0.159847245219E+04 -0.16395E+00 -0.36275E-02 2602 0.963E-02 0.224E+00
RMM: 5 -0.159834343601E+04 0.12902E+00 -0.17299E-02 2488 0.725E-02 0.223E+00
RMM: 6 -0.159823354419E+04 0.10989E+00 -0.91173E-03 2500 0.566E-02 0.423E-01
RMM: 7 -0.159823603047E+04 -0.24863E-02 -0.50181E-03 2564 0.399E-02 0.447E-01
RMM: 8 -0.159823975610E+04 -0.37256E-02 -0.33102E-03 2554 0.308E-02 0.469E-01
RMM: 9 -0.159823391659E+04 0.58395E-02 -0.20920E-03 2539 0.250E-02 0.269E-01
RMM: 10 -0.159823240035E+04 0.15162E-02 -0.12354E-03 2509 0.213E-02 0.171E-01
RMM: 11 -0.159823203222E+04 0.36813E-03 -0.48383E-04 2436 0.148E-02 0.107E-01
RMM: 12 -0.159823188440E+04 0.14783E-03 -0.19282E-04 2322 0.921E-03 0.633E-02
RMM: 13 -0.159823182424E+04 0.60161E-04 -0.71216E-05 2136 0.543E-03 0.340E-02
RMM: 14 -0.159823180716E+04 0.17072E-04 -0.30343E-05 1646 0.307E-03 0.250E-02
RMM: 15 -0.159823179242E+04 0.14741E-04 -0.11665E-05 1386 0.204E-03 0.144E-02
RMM: 16 -0.159823178925E+04 0.31696E-05 -0.53835E-06 1351 0.143E-03
1489 T= 1477. E= -.14732464E+04 F= -.15982318E+04 E0= -.15981806E+04 EK= 0.54781E+02 SP= 0.70E+02 SK= 0.29E-01
Information: wavefunction orthogonal band 1206 0.8760
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159779389266E+04 0.43790E+00 -0.12747E+00 2420 0.791E-01 0.536E-01
RMM: 2 -0.159784938415E+04 -0.55491E-01 -0.35600E-01 2902 0.303E-01 0.835E-01
RMM: 3 -0.159806000564E+04 -0.21062E+00 -0.55224E-02 2609 0.130E-01 0.309E+00
RMM: 4 -0.159798504214E+04 0.74963E-01 -0.28532E-02 2524 0.953E-02 0.179E+00
RMM: 5 -0.159791833637E+04 0.66706E-01 -0.14406E-02 2508 0.670E-02 0.217E+00
RMM: 6 -0.159783715374E+04 0.81183E-01 -0.92484E-03 2506 0.552E-02 0.567E-01
RMM: 7 -0.159783882044E+04 -0.16667E-02 -0.47699E-03 2552 0.384E-02 0.387E-01
RMM: 8 -0.159784315352E+04 -0.43331E-02 -0.39765E-03 2581 0.311E-02 0.591E-01
RMM: 9 -0.159783155375E+04 0.11600E-01 -0.22215E-03 2539 0.267E-02 0.226E-01
RMM: 10 -0.159783174758E+04 -0.19384E-03 -0.14037E-03 2548 0.222E-02 0.211E-01
RMM: 11 -0.159783152379E+04 0.22380E-03 -0.75394E-04 2507 0.171E-02 0.123E-01
RMM: 12 -0.159783100789E+04 0.51590E-03 -0.32290E-04 2452 0.109E-02 0.868E-02
RMM: 13 -0.159783084596E+04 0.16193E-03 -0.10463E-04 2296 0.685E-03 0.443E-02
RMM: 14 -0.159783082184E+04 0.24119E-04 -0.38568E-05 1721 0.367E-03 0.298E-02
RMM: 15 -0.159783081564E+04 0.61994E-05 -0.13160E-05 1381 0.226E-03
1490 T= 1459. E= -.14732300E+04 F= -.15978308E+04 E0= -.15977708E+04 EK= 0.54129E+02 SP= 0.70E+02 SK= 0.24E-01
Information: wavefunction orthogonal band 1209 0.8863
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159790190407E+04 -0.71082E-01 -0.12251E+00 2420 0.770E-01 0.554E-01
RMM: 2 -0.159807404452E+04 -0.17214E+00 -0.36386E-01 2907 0.300E-01 0.226E+00
RMM: 3 -0.159797370376E+04 0.10034E+00 -0.51011E-02 2621 0.128E-01 0.138E+00
RMM: 4 -0.159816097953E+04 -0.18728E+00 -0.36127E-02 2609 0.952E-02 0.232E+00
RMM: 5 -0.159801638400E+04 0.14460E+00 -0.15657E-02 2492 0.685E-02 0.172E+00
RMM: 6 -0.159794433411E+04 0.72050E-01 -0.88295E-03 2522 0.532E-02 0.534E-01
RMM: 7 -0.159794816545E+04 -0.38313E-02 -0.57924E-03 2621 0.379E-02 0.383E-01
RMM: 8 -0.159794473989E+04 0.34256E-02 -0.34495E-03 2557 0.299E-02 0.514E-01
RMM: 9 -0.159793946725E+04 0.52726E-02 -0.18914E-03 2501 0.267E-02 0.215E-01
RMM: 10 -0.159793902148E+04 0.44576E-03 -0.97826E-04 2456 0.207E-02 0.140E-01
RMM: 11 -0.159793896819E+04 0.53294E-04 -0.47602E-04 2443 0.147E-02 0.124E-01
RMM: 12 -0.159793882292E+04 0.14526E-03 -0.18625E-04 2324 0.948E-03 0.679E-02
RMM: 13 -0.159793876873E+04 0.54197E-04 -0.68726E-05 2128 0.537E-03 0.418E-02
RMM: 14 -0.159793875328E+04 0.15447E-04 -0.30293E-05 1632 0.336E-03 0.218E-02
RMM: 15 -0.159793874738E+04 0.59023E-05 -0.11185E-05 1373 0.213E-03
1491 T= 1456. E= -.14732397E+04 F= -.15979387E+04 E0= -.15978718E+04 EK= 0.53998E+02 SP= 0.71E+02 SK= 0.17E-01
Information: wavefunction orthogonal band 1210 0.8609
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159839273682E+04 -0.45398E+00 -0.12250E+00 2421 0.774E-01 0.553E-01
RMM: 2 -0.159843807733E+04 -0.45341E-01 -0.34202E-01 2914 0.296E-01 0.915E-01
RMM: 3 -0.159868750524E+04 -0.24943E+00 -0.57219E-02 2558 0.135E-01 0.343E+00
RMM: 4 -0.159854749484E+04 0.14001E+00 -0.34657E-02 2562 0.989E-02 0.194E+00
RMM: 5 -0.159854070095E+04 0.67939E-02 -0.14877E-02 2499 0.709E-02 0.211E+00
RMM: 6 -0.159845082593E+04 0.89875E-01 -0.94448E-03 2529 0.533E-02 0.748E-01
RMM: 7 -0.159843368533E+04 0.17141E-01 -0.49829E-03 2502 0.417E-02 0.423E-01
RMM: 8 -0.159843538001E+04 -0.16947E-02 -0.35035E-03 2561 0.307E-02 0.492E-01
RMM: 9 -0.159842937544E+04 0.60046E-02 -0.18710E-03 2514 0.250E-02 0.242E-01
RMM: 10 -0.159842862098E+04 0.75446E-03 -0.87189E-04 2453 0.196E-02 0.192E-01
RMM: 11 -0.159842875341E+04 -0.13243E-03 -0.76448E-04 2548 0.166E-02 0.184E-01
RMM: 12 -0.159842827384E+04 0.47957E-03 -0.37803E-04 2461 0.130E-02 0.722E-02
RMM: 13 -0.159842820514E+04 0.68698E-04 -0.11511E-04 2299 0.710E-03 0.468E-02
RMM: 14 -0.159842818509E+04 0.20048E-04 -0.39287E-05 1719 0.378E-03 0.211E-02
RMM: 15 -0.159842818010E+04 0.49900E-05 -0.14578E-05 1388 0.231E-03
1492 T= 1463. E= -.14732690E+04 F= -.15984282E+04 E0= -.15983578E+04 EK= 0.54268E+02 SP= 0.71E+02 SK= 0.12E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159897045787E+04 -0.54227E+00 -0.13198E+00 2420 0.802E-01 0.589E-01
RMM: 2 -0.159901601491E+04 -0.45557E-01 -0.36241E-01 2926 0.306E-01 0.832E-01
RMM: 3 -0.159942677715E+04 -0.41076E+00 -0.65489E-02 2588 0.142E-01 0.432E+00
RMM: 4 -0.159911267412E+04 0.31410E+00 -0.36158E-02 2585 0.100E-01 0.126E+00
RMM: 5 -0.159911870790E+04 -0.60338E-02 -0.15745E-02 2520 0.699E-02 0.200E+00
RMM: 6 -0.159901930956E+04 0.99398E-01 -0.75807E-03 2495 0.488E-02 0.845E-01
RMM: 7 -0.159901456495E+04 0.47446E-02 -0.64448E-03 2609 0.421E-02 0.381E-01
RMM: 8 -0.159902206069E+04 -0.74957E-02 -0.52537E-03 2642 0.355E-02 0.636E-01
RMM: 9 -0.159900907401E+04 0.12987E-01 -0.21542E-03 2487 0.278E-02 0.247E-01
RMM: 10 -0.159900914400E+04 -0.69991E-04 -0.13481E-03 2529 0.221E-02 0.220E-01
RMM: 11 -0.159900919356E+04 -0.49565E-04 -0.95012E-04 2536 0.184E-02 0.215E-01
RMM: 12 -0.159900825557E+04 0.93799E-03 -0.41160E-04 2447 0.136E-02 0.775E-02
RMM: 13 -0.159900821170E+04 0.43871E-04 -0.14195E-04 2342 0.758E-03 0.500E-02
RMM: 14 -0.159900819488E+04 0.16817E-04 -0.50132E-05 1855 0.422E-03 0.307E-02
RMM: 15 -0.159900816768E+04 0.27204E-04 -0.23036E-05 1545 0.274E-03 0.177E-02
RMM: 16 -0.159900816675E+04 0.93527E-06 -0.94887E-06 1373 0.192E-03
1493 T= 1473. E= -.14732956E+04 F= -.15990082E+04 E0= -.15989388E+04 EK= 0.54664E+02 SP= 0.71E+02 SK= 0.81E-02
Information: wavefunction orthogonal band 1205 0.8914
Information: wavefunction orthogonal band 1208 0.8527
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159934231627E+04 -0.33415E+00 -0.13571E+00 2420 0.809E-01 0.590E-01
RMM: 2 -0.159947672526E+04 -0.13441E+00 -0.37339E-01 2906 0.312E-01 0.192E+00
RMM: 3 -0.159944972572E+04 0.27000E-01 -0.55054E-02 2640 0.131E-01 0.187E+00
RMM: 4 -0.159951413311E+04 -0.64407E-01 -0.34670E-02 2529 0.101E-01 0.210E+00
RMM: 5 -0.159956285836E+04 -0.48725E-01 -0.21963E-02 2524 0.789E-02 0.270E+00
RMM: 6 -0.159938707078E+04 0.17579E+00 -0.11463E-02 2509 0.615E-02 0.538E-01
RMM: 7 -0.159939029746E+04 -0.32267E-02 -0.53888E-03 2528 0.421E-02 0.468E-01
RMM: 8 -0.159938769443E+04 0.26030E-02 -0.32665E-03 2546 0.287E-02 0.505E-01
RMM: 9 -0.159938157096E+04 0.61235E-02 -0.18134E-03 2493 0.264E-02 0.217E-01
RMM: 10 -0.159938125824E+04 0.31272E-03 -0.11994E-03 2502 0.223E-02 0.171E-01
RMM: 11 -0.159938112830E+04 0.12994E-03 -0.58537E-04 2445 0.162E-02 0.129E-01
RMM: 12 -0.159938086525E+04 0.26305E-03 -0.23161E-04 2378 0.104E-02 0.625E-02
RMM: 13 -0.159938082397E+04 0.41285E-04 -0.74140E-05 2211 0.556E-03 0.354E-02
RMM: 14 -0.159938080122E+04 0.22749E-04 -0.30715E-05 1644 0.313E-03 0.275E-02
RMM: 15 -0.159938079090E+04 0.10314E-04 -0.11419E-05 1374 0.210E-03 0.161E-02
RMM: 16 -0.159938078959E+04 0.13121E-05 -0.59670E-06 1364 0.152E-03
1494 T= 1480. E= -.14733075E+04 F= -.15993808E+04 E0= -.15993158E+04 EK= 0.54889E+02 SP= 0.71E+02 SK= 0.59E-02
Information: wavefunction orthogonal band 1210 0.8874
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159933684052E+04 0.43950E-01 -0.13635E+00 2420 0.810E-01 0.591E-01
RMM: 2 -0.159939584810E+04 -0.59008E-01 -0.37760E-01 2913 0.314E-01 0.934E-01
RMM: 3 -0.159964284811E+04 -0.24700E+00 -0.62020E-02 2591 0.137E-01 0.336E+00
RMM: 4 -0.159955643930E+04 0.86409E-01 -0.29616E-02 2466 0.102E-01 0.259E+00
RMM: 5 -0.159943404004E+04 0.12240E+00 -0.13591E-02 2509 0.686E-02 0.148E+00
RMM: 6 -0.159938199848E+04 0.52042E-01 -0.80843E-03 2551 0.499E-02 0.509E-01
RMM: 7 -0.159937872371E+04 0.32748E-02 -0.34362E-03 2468 0.359E-02 0.406E-01
RMM: 8 -0.159937780793E+04 0.91578E-03 -0.18209E-03 2473 0.267E-02 0.285E-01
RMM: 9 -0.159938018180E+04 -0.23739E-02 -0.17025E-03 2576 0.215E-02 0.356E-01
RMM: 10 -0.159937691757E+04 0.32642E-02 -0.14568E-03 2598 0.212E-02 0.270E-01
RMM: 11 -0.159937613448E+04 0.78309E-03 -0.81042E-04 2528 0.179E-02 0.146E-01
RMM: 12 -0.159937581251E+04 0.32197E-03 -0.33683E-04 2428 0.121E-02 0.794E-02
RMM: 13 -0.159937571741E+04 0.95096E-04 -0.10066E-04 2301 0.674E-03 0.403E-02
RMM: 14 -0.159937569064E+04 0.26779E-04 -0.34555E-05 1687 0.354E-03 0.232E-02
RMM: 15 -0.159937568572E+04 0.49160E-05 -0.13613E-05 1377 0.229E-03
1495 T= 1476. E= -.14733012E+04 F= -.15993757E+04 E0= -.15993161E+04 EK= 0.54774E+02 SP= 0.71E+02 SK= 0.42E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159897124416E+04 0.40445E+00 -0.13980E+00 2420 0.825E-01 0.609E-01
RMM: 2 -0.159904615958E+04 -0.74915E-01 -0.38106E-01 2899 0.318E-01 0.983E-01
RMM: 3 -0.159925063922E+04 -0.20448E+00 -0.64484E-02 2632 0.138E-01 0.319E+00
RMM: 4 -0.159920230854E+04 0.48331E-01 -0.44607E-02 2508 0.115E-01 0.206E+00
RMM: 5 -0.159937689778E+04 -0.17459E+00 -0.29595E-02 2530 0.901E-02 0.396E+00
RMM: 6 -0.159901567380E+04 0.36122E+00 -0.15055E-02 2501 0.720E-02 0.605E-01
RMM: 7 -0.159902171467E+04 -0.60409E-02 -0.81290E-03 2539 0.514E-02 0.580E-01
RMM: 8 -0.159901436484E+04 0.73498E-02 -0.37465E-03 2479 0.352E-02 0.438E-01
RMM: 9 -0.159901113262E+04 0.32322E-02 -0.15211E-03 2438 0.257E-02 0.209E-01
RMM: 10 -0.159901117838E+04 -0.45754E-04 -0.11530E-03 2492 0.208E-02 0.213E-01
RMM: 11 -0.159901070497E+04 0.47340E-03 -0.68080E-04 2467 0.174E-02 0.144E-01
RMM: 12 -0.159901064325E+04 0.61722E-04 -0.32711E-04 2434 0.121E-02 0.877E-02
RMM: 13 -0.159901051325E+04 0.13001E-03 -0.13759E-04 2361 0.720E-03 0.495E-02
RMM: 14 -0.159901047807E+04 0.35181E-04 -0.51456E-05 1854 0.423E-03 0.325E-02
RMM: 15 -0.159901046497E+04 0.13091E-04 -0.22692E-05 1549 0.283E-03 0.227E-02
RMM: 16 -0.159901046028E+04 0.46979E-05 -0.10141E-05 1373 0.201E-03
1496 T= 1465. E= -.14732852E+04 F= -.15990105E+04 E0= -.15989554E+04 EK= 0.54330E+02 SP= 0.71E+02 SK= 0.24E-02
Information: wavefunction orthogonal band 1202 0.8954
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159841048866E+04 0.59998E+00 -0.13924E+00 2420 0.828E-01 0.595E-01
RMM: 2 -0.159847303408E+04 -0.62545E-01 -0.37436E-01 2903 0.317E-01 0.950E-01
RMM: 3 -0.159871535148E+04 -0.24232E+00 -0.63084E-02 2608 0.138E-01 0.333E+00
RMM: 4 -0.159862284615E+04 0.92505E-01 -0.36158E-02 2498 0.107E-01 0.190E+00
RMM: 5 -0.159864746179E+04 -0.24616E-01 -0.21979E-02 2511 0.791E-02 0.320E+00
RMM: 6 -0.159845849731E+04 0.18896E+00 -0.14774E-02 2525 0.692E-02 0.739E-01
RMM: 7 -0.159845195563E+04 0.65417E-02 -0.48823E-03 2448 0.465E-02 0.415E-01
RMM: 8 -0.159846123266E+04 -0.92770E-02 -0.36724E-03 2534 0.319E-02 0.582E-01
RMM: 9 -0.159844979476E+04 0.11438E-01 -0.24766E-03 2543 0.280E-02 0.231E-01
RMM: 10 -0.159844946528E+04 0.32948E-03 -0.11632E-03 2467 0.219E-02 0.207E-01
RMM: 11 -0.159844935526E+04 0.11002E-03 -0.77752E-04 2493 0.178E-02 0.149E-01
RMM: 12 -0.159844898021E+04 0.37506E-03 -0.34658E-04 2431 0.125E-02 0.803E-02
RMM: 13 -0.159844894472E+04 0.35490E-04 -0.12702E-04 2340 0.727E-03 0.612E-02
RMM: 14 -0.159844890023E+04 0.44481E-04 -0.47170E-05 1816 0.424E-03 0.332E-02
RMM: 15 -0.159844889260E+04 0.76335E-05 -0.19363E-05 1466 0.275E-03
1497 T= 1448. E= -.14732627E+04 F= -.15984489E+04 E0= -.15983982E+04 EK= 0.53729E+02 SP= 0.71E+02 SK= 0.60E-03
Information: wavefunction orthogonal band 1209 0.8844
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159787518507E+04 0.57372E+00 -0.13375E+00 2420 0.821E-01 0.586E-01
RMM: 2 -0.159791580632E+04 -0.40621E-01 -0.34905E-01 2906 0.311E-01 0.699E-01
RMM: 3 -0.159842120136E+04 -0.50540E+00 -0.68379E-02 2579 0.144E-01 0.461E+00
RMM: 4 -0.159796665331E+04 0.45455E+00 -0.32475E-02 2473 0.106E-01 0.119E+00
RMM: 5 -0.159801181221E+04 -0.45159E-01 -0.17034E-02 2582 0.707E-02 0.170E+00
RMM: 6 -0.159792733671E+04 0.84476E-01 -0.77087E-03 2501 0.481E-02 0.112E+00
RMM: 7 -0.159791316888E+04 0.14168E-01 -0.52520E-03 2539 0.426E-02 0.334E-01
RMM: 8 -0.159792041897E+04 -0.72501E-02 -0.36392E-03 2589 0.305E-02 0.465E-01
RMM: 9 -0.159791255696E+04 0.78620E-02 -0.21339E-03 2556 0.241E-02 0.277E-01
RMM: 10 -0.159791155000E+04 0.10070E-02 -0.13301E-03 2544 0.213E-02 0.198E-01
RMM: 11 -0.159791141138E+04 0.13861E-03 -0.87863E-04 2520 0.184E-02 0.160E-01
RMM: 12 -0.159791097999E+04 0.43139E-03 -0.37720E-04 2439 0.133E-02 0.848E-02
RMM: 13 -0.159791092434E+04 0.55648E-04 -0.11995E-04 2317 0.742E-03 0.545E-02
RMM: 14 -0.159791089900E+04 0.25342E-04 -0.46734E-05 1861 0.428E-03 0.373E-02
RMM: 15 -0.159791088674E+04 0.12262E-04 -0.17929E-05 1449 0.272E-03 0.195E-02
RMM: 16 -0.159791088436E+04 0.23739E-05 -0.78828E-06 1370 0.178E-03
1498 T= 1434. E= -.14732459E+04 F= -.15979109E+04 E0= -.15978657E+04 EK= 0.53191E+02 SP= 0.71E+02 SK= 0.65E-04
Information: wavefunction orthogonal band 1206 0.8855
Information: wavefunction orthogonal band 1207 0.8827
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159755407204E+04 0.35681E+00 -0.12865E+00 2420 0.816E-01 0.591E-01
RMM: 2 -0.159762305959E+04 -0.68988E-01 -0.32193E-01 2878 0.305E-01 0.121E+00
RMM: 3 -0.159776663433E+04 -0.14357E+00 -0.55006E-02 2636 0.130E-01 0.277E+00
RMM: 4 -0.159772485125E+04 0.41783E-01 -0.39482E-02 2493 0.110E-01 0.297E+00
RMM: 5 -0.159779385880E+04 -0.69008E-01 -0.26960E-02 2530 0.922E-02 0.244E+00
RMM: 6 -0.159760263426E+04 0.19122E+00 -0.10794E-02 2474 0.612E-02 0.668E-01
RMM: 7 -0.159759331750E+04 0.93168E-02 -0.58055E-03 2528 0.435E-02 0.423E-01
RMM: 8 -0.159759494579E+04 -0.16283E-02 -0.38946E-03 2543 0.318E-02 0.531E-01
RMM: 9 -0.159758726355E+04 0.76822E-02 -0.18630E-03 2480 0.264E-02 0.196E-01
RMM: 10 -0.159758750187E+04 -0.23832E-03 -0.12048E-03 2524 0.213E-02 0.190E-01
RMM: 11 -0.159758742586E+04 0.76015E-04 -0.68088E-04 2482 0.166E-02 0.159E-01
RMM: 12 -0.159758701547E+04 0.41039E-03 -0.30250E-04 2435 0.114E-02 0.707E-02
RMM: 13 -0.159758692165E+04 0.93816E-04 -0.10897E-04 2307 0.688E-03 0.460E-02
RMM: 14 -0.159758690398E+04 0.17668E-04 -0.41967E-05 1751 0.401E-03 0.274E-02
RMM: 15 -0.159758689230E+04 0.11688E-04 -0.16538E-05 1414 0.250E-03 0.164E-02
RMM: 16 -0.159758689164E+04 0.65294E-06 -0.76390E-06 1366 0.167E-03
1499 T= 1426. E= -.14732377E+04 F= -.15975869E+04 E0= -.15975483E+04 EK= 0.52917E+02 SP= 0.71E+02 SK= 0.22E-02
Information: wavefunction orthogonal band 1210 0.8833
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159761142496E+04 -0.24533E-01 -0.12972E+00 2420 0.825E-01 0.597E-01
RMM: 2 -0.159767089727E+04 -0.59472E-01 -0.31080E-01 2877 0.305E-01 0.974E-01
RMM: 3 -0.159785583625E+04 -0.18494E+00 -0.58341E-02 2617 0.132E-01 0.301E+00
RMM: 4 -0.159785313833E+04 0.26979E-02 -0.36678E-02 2496 0.107E-01 0.233E+00
RMM: 5 -0.159780484051E+04 0.48298E-01 -0.21690E-02 2503 0.815E-02 0.262E+00
RMM: 6 -0.159765162836E+04 0.15321E+00 -0.12910E-02 2518 0.649E-02 0.551E-01
RMM: 7 -0.159764645078E+04 0.51776E-02 -0.44568E-03 2485 0.418E-02 0.321E-01
RMM: 8 -0.159765961051E+04 -0.13160E-01 -0.43723E-03 2596 0.315E-02 0.632E-01
RMM: 9 -0.159764391891E+04 0.15692E-01 -0.23937E-03 2541 0.269E-02 0.207E-01
RMM: 10 -0.159764408668E+04 -0.16778E-03 -0.14702E-03 2565 0.216E-02 0.213E-01
RMM: 11 -0.159764361762E+04 0.46907E-03 -0.71659E-04 2467 0.176E-02 0.121E-01
RMM: 12 -0.159764344384E+04 0.17378E-03 -0.31617E-04 2422 0.118E-02 0.766E-02
RMM: 13 -0.159764335418E+04 0.89652E-04 -0.11258E-04 2329 0.679E-03 0.517E-02
RMM: 14 -0.159764331559E+04 0.38596E-04 -0.38999E-05 1725 0.385E-03 0.254E-02
RMM: 15 -0.159764331118E+04 0.44105E-05 -0.15499E-05 1406 0.244E-03
1500 T= 1431. E= -.14732302E+04 F= -.15976433E+04 E0= -.15976116E+04 EK= 0.53087E+02 SP= 0.71E+02 SK= 0.74E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159816485275E+04 -0.52154E+00 -0.12883E+00 2420 0.830E-01 0.622E-01
RMM: 2 -0.159822317245E+04 -0.58320E-01 -0.30484E-01 2880 0.302E-01 0.116E+00
RMM: 3 -0.159847967275E+04 -0.25650E+00 -0.59998E-02 2601 0.135E-01 0.339E+00
RMM: 4 -0.159835303039E+04 0.12664E+00 -0.44277E-02 2496 0.115E-01 0.315E+00
RMM: 5 -0.159837736632E+04 -0.24336E-01 -0.27331E-02 2522 0.958E-02 0.225E+00
RMM: 6 -0.159820306406E+04 0.17430E+00 -0.91309E-03 2458 0.583E-02 0.563E-01
RMM: 7 -0.159820221664E+04 0.84741E-03 -0.51958E-03 2536 0.419E-02 0.444E-01
RMM: 8 -0.159820608937E+04 -0.38727E-02 -0.43688E-03 2580 0.330E-02 0.573E-01
RMM: 9 -0.159819638932E+04 0.97001E-02 -0.20974E-03 2504 0.270E-02 0.212E-01
RMM: 10 -0.159819655901E+04 -0.16969E-03 -0.13264E-03 2529 0.219E-02 0.196E-01
RMM: 11 -0.159819622251E+04 0.33650E-03 -0.65415E-04 2463 0.169E-02 0.120E-01
RMM: 12 -0.159819605923E+04 0.16328E-03 -0.31378E-04 2449 0.114E-02 0.721E-02
RMM: 13 -0.159819594560E+04 0.11363E-03 -0.12519E-04 2361 0.687E-03 0.513E-02
RMM: 14 -0.159819589779E+04 0.47809E-04 -0.46203E-05 1801 0.392E-03 0.335E-02
RMM: 15 -0.159819587564E+04 0.22146E-04 -0.17619E-05 1432 0.258E-03 0.198E-02
RMM: 16 -0.159819587259E+04 0.30559E-05 -0.82184E-06 1370 0.178E-03
1501 T= 1450. E= -.14732452E+04 F= -.15981959E+04 E0= -.15981716E+04 EK= 0.53792E+02 SP= 0.71E+02 SK= 0.14E-01
Information: wavefunction orthogonal band 1206 0.8959
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159911414130E+04 -0.91827E+00 -0.13081E+00 2420 0.838E-01 0.650E-01
RMM: 2 -0.159914681472E+04 -0.32673E-01 -0.31912E-01 2902 0.303E-01 0.417E-01
RMM: 3 -0.159927290818E+04 -0.12609E+00 -0.72021E-02 2601 0.144E-01 0.167E+00
RMM: 4 -0.159934078891E+04 -0.67881E-01 -0.29208E-02 2530 0.940E-02 0.280E+00
RMM: 5 -0.159915374872E+04 0.18704E+00 -0.11500E-02 2512 0.616E-02 0.643E-01
RMM: 6 -0.159921185848E+04 -0.58110E-01 -0.86962E-03 2561 0.482E-02 0.162E+00
RMM: 7 -0.159914852325E+04 0.63335E-01 -0.40532E-03 2504 0.353E-02 0.388E-01
RMM: 8 -0.159916338710E+04 -0.14864E-01 -0.46658E-03 2682 0.323E-02 0.550E-01
RMM: 9 -0.159914788325E+04 0.15504E-01 -0.24477E-03 2586 0.256E-02 0.241E-01
RMM: 10 -0.159914751300E+04 0.37025E-03 -0.13090E-03 2526 0.226E-02 0.191E-01
RMM: 11 -0.159914733352E+04 0.17947E-03 -0.78827E-04 2481 0.184E-02 0.145E-01
RMM: 12 -0.159914710031E+04 0.23322E-03 -0.33043E-04 2435 0.121E-02 0.922E-02
RMM: 13 -0.159914693584E+04 0.16446E-03 -0.10432E-04 2306 0.698E-03 0.462E-02
RMM: 14 -0.159914691660E+04 0.19244E-04 -0.31879E-05 1686 0.370E-03 0.308E-02
RMM: 15 -0.159914691236E+04 0.42397E-05 -0.14061E-05 1383 0.237E-03
1502 T= 1481. E= -.14732785E+04 F= -.15991469E+04 E0= -.15991308E+04 EK= 0.54924E+02 SP= 0.71E+02 SK= 0.19E-01
Information: wavefunction orthogonal band 1210 0.8586
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160011277598E+04 -0.96586E+00 -0.13416E+00 2420 0.853E-01 0.689E-01
RMM: 2 -0.160020445473E+04 -0.91679E-01 -0.33135E-01 2880 0.310E-01 0.190E+00
RMM: 3 -0.160038140848E+04 -0.17695E+00 -0.66483E-02 2532 0.147E-01 0.316E+00
RMM: 4 -0.160052045250E+04 -0.13904E+00 -0.57664E-02 2571 0.122E-01 0.365E+00
RMM: 5 -0.160035579286E+04 0.16466E+00 -0.32510E-02 2518 0.100E-01 0.232E+00
RMM: 6 -0.160015613647E+04 0.19966E+00 -0.14867E-02 2494 0.705E-02 0.603E-01
RMM: 7 -0.160014863938E+04 0.74971E-02 -0.57790E-03 2507 0.460E-02 0.401E-01
RMM: 8 -0.160014786743E+04 0.77195E-03 -0.25859E-03 2534 0.291E-02 0.277E-01
RMM: 9 -0.160014803269E+04 -0.16526E-03 -0.14267E-03 2481 0.233E-02 0.250E-01
RMM: 10 -0.160015061256E+04 -0.25799E-02 -0.16659E-03 2642 0.214E-02 0.283E-01
RMM: 11 -0.160014883024E+04 0.17823E-02 -0.12895E-03 2634 0.182E-02 0.227E-01
RMM: 12 -0.160014725484E+04 0.15754E-02 -0.47385E-04 2477 0.139E-02 0.115E-01
RMM: 13 -0.160014710657E+04 0.14827E-03 -0.19850E-04 2366 0.897E-03 0.607E-02
RMM: 14 -0.160014705625E+04 0.50320E-04 -0.64069E-05 2115 0.515E-03 0.422E-02
RMM: 15 -0.160014703426E+04 0.21985E-04 -0.31278E-05 1642 0.345E-03 0.244E-02
RMM: 16 -0.160014702677E+04 0.74868E-05 -0.17255E-05 1430 0.247E-03
1503 T= 1513. E= -.14733183E+04 F= -.16001470E+04 E0= -.16001389E+04 EK= 0.56122E+02 SP= 0.71E+02 SK= 0.20E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160066070337E+04 -0.51367E+00 -0.14644E+00 2420 0.885E-01 0.745E-01
RMM: 2 -0.160070647899E+04 -0.45776E-01 -0.36587E-01 2891 0.325E-01 0.639E-01
RMM: 3 -0.160201696572E+04 -0.13105E+01 -0.11122E-01 2573 0.175E-01 0.720E+00
RMM: 4 -0.160074603914E+04 0.12709E+01 -0.51496E-02 2448 0.140E-01 0.111E+00
RMM: 5 -0.160076687839E+04 -0.20839E-01 -0.20224E-02 2534 0.855E-02 0.152E+00
RMM: 6 -0.160071188058E+04 0.54998E-01 -0.85947E-03 2541 0.488E-02 0.959E-01
RMM: 7 -0.160071101341E+04 0.86718E-03 -0.66058E-03 2547 0.447E-02 0.545E-01
RMM: 8 -0.160070655523E+04 0.44582E-02 -0.38602E-03 2542 0.328E-02 0.464E-01
RMM: 9 -0.160069998200E+04 0.65732E-02 -0.17055E-03 2481 0.246E-02 0.248E-01
RMM: 10 -0.160070039525E+04 -0.41326E-03 -0.12514E-03 2536 0.207E-02 0.239E-01
RMM: 11 -0.160069944676E+04 0.94850E-03 -0.75260E-04 2479 0.180E-02 0.132E-01
RMM: 12 -0.160069936010E+04 0.86656E-04 -0.35261E-04 2441 0.125E-02 0.114E-01
RMM: 13 -0.160069925290E+04 0.10721E-03 -0.14254E-04 2324 0.798E-03 0.741E-02
RMM: 14 -0.160069918528E+04 0.67617E-04 -0.58888E-05 2009 0.488E-03 0.420E-02
RMM: 15 -0.160069916741E+04 0.17873E-04 -0.29730E-05 1617 0.328E-03 0.284E-02
RMM: 16 -0.160069916145E+04 0.59516E-05 -0.15264E-05 1388 0.240E-03
1504 T= 1533. E= -.14733437E+04 F= -.16006992E+04 E0= -.16006964E+04 EK= 0.56878E+02 SP= 0.70E+02 SK= 0.16E-01
Information: wavefunction orthogonal band 1207 0.8882
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160049564185E+04 0.20353E+00 -0.16400E+00 2420 0.925E-01 0.742E-01
RMM: 2 -0.160055211552E+04 -0.56474E-01 -0.40279E-01 2878 0.348E-01 0.972E-01
RMM: 3 -0.160129481544E+04 -0.74270E+00 -0.95058E-02 2561 0.170E-01 0.560E+00
RMM: 4 -0.160067770527E+04 0.61711E+00 -0.49077E-02 2522 0.125E-01 0.192E+00
RMM: 5 -0.160065945302E+04 0.18252E-01 -0.21702E-02 2516 0.857E-02 0.222E+00
RMM: 6 -0.160055130027E+04 0.10815E+00 -0.12534E-02 2512 0.630E-02 0.720E-01
RMM: 7 -0.160054436697E+04 0.69333E-02 -0.66036E-03 2512 0.470E-02 0.476E-01
RMM: 8 -0.160056007002E+04 -0.15703E-01 -0.61518E-03 2626 0.371E-02 0.651E-01
RMM: 9 -0.160053892040E+04 0.21150E-01 -0.29181E-03 2525 0.297E-02 0.240E-01
RMM: 10 -0.160053905982E+04 -0.13942E-03 -0.15197E-03 2505 0.237E-02 0.224E-01
RMM: 11 -0.160053868243E+04 0.37739E-03 -0.83506E-04 2468 0.192E-02 0.151E-01
RMM: 12 -0.160053846251E+04 0.21992E-03 -0.40036E-04 2431 0.137E-02 0.944E-02
RMM: 13 -0.160053842170E+04 0.40808E-04 -0.15722E-04 2335 0.824E-03 0.769E-02
RMM: 14 -0.160053832944E+04 0.92263E-04 -0.71454E-05 2128 0.512E-03 0.456E-02
RMM: 15 -0.160053830904E+04 0.20405E-04 -0.27991E-05 1613 0.324E-03 0.270E-02
RMM: 16 -0.160053830382E+04 0.52141E-05 -0.13177E-05 1374 0.226E-03
1505 T= 1535. E= -.14733274E+04 F= -.16005383E+04 E0= -.16005358E+04 EK= 0.56934E+02 SP= 0.70E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 1207 0.8984
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159992762478E+04 0.61068E+00 -0.18523E+00 2420 0.985E-01 0.662E-01
RMM: 2 -0.160004349415E+04 -0.11587E+00 -0.42622E-01 2865 0.368E-01 0.170E+00
RMM: 3 -0.160011213830E+04 -0.68644E-01 -0.73597E-02 2649 0.152E-01 0.244E+00
RMM: 4 -0.160029816330E+04 -0.18602E+00 -0.43797E-02 2489 0.119E-01 0.406E+00
RMM: 5 -0.160002422618E+04 0.27394E+00 -0.22176E-02 2495 0.879E-02 0.127E+00
RMM: 6 -0.159999190770E+04 0.32318E-01 -0.10608E-02 2485 0.629E-02 0.648E-01
RMM: 7 -0.159997775167E+04 0.14156E-01 -0.48983E-03 2517 0.394E-02 0.485E-01
RMM: 8 -0.159998860589E+04 -0.10854E-01 -0.51315E-03 2614 0.352E-02 0.615E-01
RMM: 9 -0.159997336936E+04 0.15237E-01 -0.31638E-03 2579 0.306E-02 0.267E-01
RMM: 10 -0.159997306057E+04 0.30880E-03 -0.18744E-03 2538 0.264E-02 0.246E-01
RMM: 11 -0.159997250987E+04 0.55069E-03 -0.93748E-04 2470 0.201E-02 0.151E-01
RMM: 12 -0.159997219817E+04 0.31171E-03 -0.39760E-04 2427 0.132E-02 0.856E-02
RMM: 13 -0.159997208745E+04 0.11072E-03 -0.13676E-04 2326 0.790E-03 0.491E-02
RMM: 14 -0.159997206204E+04 0.25403E-04 -0.49020E-05 1881 0.443E-03 0.323E-02
RMM: 15 -0.159997205256E+04 0.94822E-05 -0.22378E-05 1550 0.287E-03
1506 T= 1525. E= -.14732782E+04 F= -.15999721E+04 E0= -.15999669E+04 EK= 0.56584E+02 SP= 0.70E+02 SK= 0.85E-02
Information: wavefunction orthogonal band 1209 0.8931
Information: wavefunction orthogonal band 1210 0.8711
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159966067767E+04 0.31138E+00 -0.17886E+00 2421 0.980E-01 0.651E-01
RMM: 2 -0.159980662918E+04 -0.14595E+00 -0.41108E-01 2850 0.359E-01 0.185E+00
RMM: 3 -0.159980165634E+04 0.49728E-02 -0.74301E-02 2656 0.152E-01 0.207E+00
RMM: 4 -0.159998043683E+04 -0.17878E+00 -0.52888E-02 2646 0.114E-01 0.210E+00
RMM: 5 -0.159990378397E+04 0.76653E-01 -0.25672E-02 2505 0.852E-02 0.328E+00
RMM: 6 -0.159970721841E+04 0.19657E+00 -0.16439E-02 2531 0.734E-02 0.564E-01
RMM: 7 -0.159970575913E+04 0.14593E-02 -0.78453E-03 2564 0.499E-02 0.412E-01
RMM: 8 -0.159970466110E+04 0.10980E-02 -0.29874E-03 2479 0.325E-02 0.290E-01
RMM: 9 -0.159971184203E+04 -0.71809E-02 -0.34365E-03 2642 0.289E-02 0.485E-01
RMM: 10 -0.159970412728E+04 0.77147E-02 -0.25983E-03 2628 0.269E-02 0.280E-01
RMM: 11 -0.159970268853E+04 0.14388E-02 -0.96615E-04 2470 0.205E-02 0.126E-01
RMM: 12 -0.159970254856E+04 0.13997E-03 -0.37440E-04 2416 0.128E-02 0.886E-02
RMM: 13 -0.159970248938E+04 0.59188E-04 -0.13208E-04 2351 0.775E-03 0.569E-02
RMM: 14 -0.159970244903E+04 0.40347E-04 -0.58907E-05 2003 0.458E-03 0.360E-02
RMM: 15 -0.159970243751E+04 0.11518E-04 -0.25680E-05 1583 0.312E-03 0.247E-02
RMM: 16 -0.159970243073E+04 0.67797E-05 -0.12868E-05 1372 0.227E-03
1507 T= 1522. E= -.14732614E+04 F= -.15997024E+04 E0= -.15996969E+04 EK= 0.56475E+02 SP= 0.70E+02 SK= 0.62E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160004051688E+04 -0.33808E+00 -0.15022E+00 2420 0.877E-01 0.619E-01
RMM: 2 -0.160008378832E+04 -0.43271E-01 -0.39007E-01 2906 0.330E-01 0.532E-01
RMM: 3 -0.160070978023E+04 -0.62599E+00 -0.91332E-02 2645 0.157E-01 0.454E+00
RMM: 4 -0.160022257914E+04 0.48720E+00 -0.44756E-02 2468 0.120E-01 0.265E+00
RMM: 5 -0.160008554369E+04 0.13704E+00 -0.19431E-02 2470 0.885E-02 0.520E-01
RMM: 6 -0.160014980021E+04 -0.64257E-01 -0.12806E-02 2638 0.529E-02 0.160E+00
RMM: 7 -0.160009392001E+04 0.55880E-01 -0.65014E-03 2526 0.411E-02 0.563E-01
RMM: 8 -0.160009143608E+04 0.24839E-02 -0.45582E-03 2575 0.357E-02 0.607E-01
RMM: 9 -0.160008208114E+04 0.93549E-02 -0.23163E-03 2512 0.282E-02 0.230E-01
RMM: 10 -0.160008190756E+04 0.17359E-03 -0.14754E-03 2524 0.233E-02 0.227E-01
RMM: 11 -0.160008166641E+04 0.24114E-03 -0.79775E-04 2481 0.182E-02 0.166E-01
RMM: 12 -0.160008121549E+04 0.45093E-03 -0.36560E-04 2437 0.129E-02 0.813E-02
RMM: 13 -0.160008115042E+04 0.65064E-04 -0.12061E-04 2331 0.746E-03 0.615E-02
RMM: 14 -0.160008111762E+04 0.32805E-04 -0.45251E-05 1834 0.437E-03 0.323E-02
RMM: 15 -0.160008110794E+04 0.96841E-05 -0.19954E-05 1485 0.273E-03
1508 T= 1535. E= -.14732895E+04 F= -.16000811E+04 E0= -.16000781E+04 EK= 0.56948E+02 SP= 0.70E+02 SK= 0.40E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160071117772E+04 -0.63006E+00 -0.14330E+00 2420 0.868E-01 0.620E-01
RMM: 2 -0.160080209536E+04 -0.90918E-01 -0.36674E-01 2902 0.318E-01 0.158E+00
RMM: 3 -0.160089127241E+04 -0.89177E-01 -0.61455E-02 2623 0.139E-01 0.241E+00
RMM: 4 -0.160094239566E+04 -0.51123E-01 -0.39657E-02 2502 0.110E-01 0.341E+00
RMM: 5 -0.160085396760E+04 0.88428E-01 -0.22549E-02 2533 0.843E-02 0.144E+00
RMM: 6 -0.160076720125E+04 0.86766E-01 -0.98876E-03 2502 0.571E-02 0.670E-01
RMM: 7 -0.160075218307E+04 0.15018E-01 -0.50097E-03 2495 0.417E-02 0.351E-01
RMM: 8 -0.160076541126E+04 -0.13228E-01 -0.51159E-03 2614 0.355E-02 0.695E-01
RMM: 9 -0.160074949473E+04 0.15917E-01 -0.28533E-03 2552 0.299E-02 0.221E-01
RMM: 10 -0.160074962963E+04 -0.13490E-03 -0.14548E-03 2494 0.242E-02 0.223E-01
RMM: 11 -0.160074939887E+04 0.23076E-03 -0.85421E-04 2489 0.185E-02 0.173E-01
RMM: 12 -0.160074888376E+04 0.51511E-03 -0.32210E-04 2413 0.122E-02 0.609E-02
RMM: 13 -0.160074883103E+04 0.52736E-04 -0.93656E-05 2296 0.638E-03 0.331E-02
RMM: 14 -0.160074882139E+04 0.96377E-05 -0.42961E-05 1767 0.364E-03
1509 T= 1554. E= -.14733291E+04 F= -.16007488E+04 E0= -.16007477E+04 EK= 0.57667E+02 SP= 0.70E+02 SK= 0.15E-02
Information: wavefunction orthogonal band 1209 0.8937
Information: wavefunction orthogonal band 1210 0.8991
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160105399256E+04 -0.30516E+00 -0.14730E+00 2420 0.896E-01 0.756E-01
RMM: 2 -0.160119890904E+04 -0.14492E+00 -0.34495E-01 2860 0.323E-01 0.210E+00
RMM: 3 -0.160125899660E+04 -0.60088E-01 -0.69420E-02 2570 0.148E-01 0.260E+00
RMM: 4 -0.160158357220E+04 -0.32458E+00 -0.71522E-02 2624 0.125E-01 0.269E+00
RMM: 5 -0.160131980650E+04 0.26377E+00 -0.39406E-02 2538 0.102E-01 0.374E+00
RMM: 6 -0.160109530462E+04 0.22450E+00 -0.27372E-02 2573 0.909E-02 0.651E-01
RMM: 7 -0.160109869173E+04 -0.33871E-02 -0.10187E-02 2532 0.576E-02 0.588E-01
RMM: 8 -0.160110264118E+04 -0.39495E-02 -0.71738E-03 2563 0.436E-02 0.640E-01
RMM: 9 -0.160108960188E+04 0.13039E-01 -0.29863E-03 2469 0.328E-02 0.229E-01
RMM: 10 -0.160108969882E+04 -0.96945E-04 -0.17841E-03 2472 0.267E-02 0.239E-01
RMM: 11 -0.160108931585E+04 0.38297E-03 -0.87656E-04 2452 0.200E-02 0.179E-01
RMM: 12 -0.160108892658E+04 0.38927E-03 -0.36257E-04 2395 0.128E-02 0.835E-02
RMM: 13 -0.160108881510E+04 0.11148E-03 -0.12923E-04 2312 0.739E-03 0.535E-02
RMM: 14 -0.160108878640E+04 0.28707E-04 -0.57331E-05 1970 0.462E-03 0.313E-02
RMM: 15 -0.160108877540E+04 0.10995E-04 -0.29830E-05 1619 0.311E-03 0.181E-02
RMM: 16 -0.160108877477E+04 0.63030E-06 -0.12227E-05 1373 0.212E-03
1510 T= 1564. E= -.14733582E+04 F= -.16010888E+04 E0= -.16010878E+04 EK= 0.58018E+02 SP= 0.70E+02 SK= 0.31E-04
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160070447172E+04 0.38430E+00 -0.15111E+00 2420 0.893E-01 0.681E-01
RMM: 2 -0.160084341157E+04 -0.13894E+00 -0.35443E-01 2869 0.332E-01 0.185E+00
RMM: 3 -0.160087005066E+04 -0.26639E-01 -0.66718E-02 2599 0.145E-01 0.233E+00
RMM: 4 -0.160106743015E+04 -0.19738E+00 -0.53002E-02 2502 0.124E-01 0.394E+00
RMM: 5 -0.160085710336E+04 0.21033E+00 -0.26220E-02 2506 0.912E-02 0.163E+00
RMM: 6 -0.160075435150E+04 0.10275E+00 -0.11804E-02 2493 0.648E-02 0.690E-01
RMM: 7 -0.160074333378E+04 0.11018E-01 -0.65234E-03 2519 0.456E-02 0.387E-01
RMM: 8 -0.160076536074E+04 -0.22027E-01 -0.58989E-03 2635 0.354E-02 0.633E-01
RMM: 9 -0.160074227414E+04 0.23087E-01 -0.33781E-03 2581 0.296E-02 0.255E-01
RMM: 10 -0.160074223892E+04 0.35218E-04 -0.16511E-03 2515 0.245E-02 0.262E-01
RMM: 11 -0.160074161247E+04 0.62645E-03 -0.75996E-04 2456 0.183E-02 0.134E-01
RMM: 12 -0.160074104645E+04 0.56601E-03 -0.30579E-04 2436 0.113E-02 0.810E-02
RMM: 13 -0.160074092278E+04 0.12368E-03 -0.10430E-04 2300 0.696E-03 0.321E-02
RMM: 14 -0.160074091513E+04 0.76435E-05 -0.43354E-05 1775 0.385E-03
1511 T= 1554. E= -.14733421E+04 F= -.16007409E+04 E0= -.16007392E+04 EK= 0.57665E+02 SP= 0.70E+02 SK= 0.73E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159987240380E+04 0.86852E+00 -0.15020E+00 2420 0.890E-01 0.659E-01
RMM: 2 -0.160011024721E+04 -0.23784E+00 -0.35628E-01 2856 0.335E-01 0.285E+00
RMM: 3 -0.159995011447E+04 0.16013E+00 -0.64056E-02 2609 0.143E-01 0.143E+00
RMM: 4 -0.160018641770E+04 -0.23630E+00 -0.47068E-02 2502 0.120E-01 0.412E+00
RMM: 5 -0.160005172970E+04 0.13469E+00 -0.31290E-02 2523 0.968E-02 0.168E+00
RMM: 6 -0.159991830677E+04 0.13342E+00 -0.10738E-02 2457 0.646E-02 0.504E-01
RMM: 7 -0.159991254042E+04 0.57663E-02 -0.47525E-03 2485 0.422E-02 0.474E-01
RMM: 8 -0.159992276943E+04 -0.10229E-01 -0.54047E-03 2618 0.369E-02 0.649E-01
RMM: 9 -0.159990986254E+04 0.12907E-01 -0.34401E-03 2573 0.319E-02 0.262E-01
RMM: 10 -0.159990883712E+04 0.10254E-02 -0.14668E-03 2482 0.240E-02 0.194E-01
RMM: 11 -0.159990873919E+04 0.97928E-04 -0.74467E-04 2468 0.172E-02 0.171E-01
RMM: 12 -0.159990809837E+04 0.64082E-03 -0.27366E-04 2396 0.114E-02 0.548E-02
RMM: 13 -0.159990807524E+04 0.23128E-04 -0.83008E-05 2255 0.590E-03 0.340E-02
RMM: 14 -0.159990805956E+04 0.15676E-04 -0.34139E-05 1682 0.338E-03 0.219E-02
RMM: 15 -0.159990805502E+04 0.45472E-05 -0.13587E-05 1395 0.224E-03
1512 T= 1532. E= -.14732865E+04 F= -.15999081E+04 E0= -.15999043E+04 EK= 0.56816E+02 SP= 0.70E+02 SK= 0.26E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159918002643E+04 0.72803E+00 -0.14819E+00 2420 0.872E-01 0.613E-01
RMM: 2 -0.159935326931E+04 -0.17324E+00 -0.37696E-01 2878 0.329E-01 0.236E+00
RMM: 3 -0.159926812823E+04 0.85141E-01 -0.61721E-02 2635 0.140E-01 0.150E+00
RMM: 4 -0.159945835436E+04 -0.19023E+00 -0.33927E-02 2533 0.102E-01 0.306E+00
RMM: 5 -0.159924434027E+04 0.21401E+00 -0.17655E-02 2501 0.748E-02 0.110E+00
RMM: 6 -0.159921912149E+04 0.25219E-01 -0.69009E-03 2454 0.553E-02 0.339E-01
RMM: 7 -0.159923456869E+04 -0.15447E-01 -0.57762E-03 2574 0.388E-02 0.581E-01
RMM: 8 -0.159922579294E+04 0.87758E-02 -0.47735E-03 2622 0.339E-02 0.446E-01
RMM: 9 -0.159922505689E+04 0.73605E-03 -0.27405E-03 2573 0.284E-02 0.381E-01
RMM: 10 -0.159922021142E+04 0.48455E-02 -0.17327E-03 2569 0.213E-02 0.219E-01
RMM: 11 -0.159921829857E+04 0.19129E-02 -0.63297E-04 2452 0.163E-02 0.120E-01
RMM: 12 -0.159921813393E+04 0.16465E-03 -0.21881E-04 2345 0.999E-03 0.652E-02
RMM: 13 -0.159921808087E+04 0.53053E-04 -0.73421E-05 2204 0.562E-03 0.355E-02
RMM: 14 -0.159921806432E+04 0.16552E-04 -0.31736E-05 1651 0.329E-03 0.229E-02
RMM: 15 -0.159921805827E+04 0.60511E-05 -0.12031E-05 1375 0.219E-03
1513 T= 1511. E= -.14732404E+04 F= -.15992181E+04 E0= -.15992124E+04 EK= 0.56072E+02 SP= 0.70E+02 SK= 0.39E-02
Information: wavefunction orthogonal band 1209 0.8790
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159917116375E+04 0.46901E-01 -0.13584E+00 2422 0.817E-01 0.588E-01
RMM: 2 -0.159947432008E+04 -0.30316E+00 -0.38711E-01 2903 0.317E-01 0.322E+00
RMM: 3 -0.159922967242E+04 0.24465E+00 -0.61946E-02 2574 0.142E-01 0.105E+00
RMM: 4 -0.159966314223E+04 -0.43347E+00 -0.46014E-02 2601 0.107E-01 0.371E+00
RMM: 5 -0.159923355972E+04 0.42958E+00 -0.23141E-02 2508 0.848E-02 0.108E+00
RMM: 6 -0.159922275770E+04 0.10802E-01 -0.11986E-02 2567 0.605E-02 0.603E-01
RMM: 7 -0.159921328707E+04 0.94706E-02 -0.43919E-03 2480 0.390E-02 0.445E-01
RMM: 8 -0.159922062459E+04 -0.73375E-02 -0.45745E-03 2629 0.329E-02 0.515E-01
RMM: 9 -0.159921258906E+04 0.80355E-02 -0.31365E-03 2619 0.286E-02 0.279E-01
RMM: 10 -0.159920964257E+04 0.29465E-02 -0.13243E-03 2482 0.225E-02 0.146E-01
RMM: 11 -0.159920949429E+04 0.14828E-03 -0.56180E-04 2441 0.152E-02 0.114E-01
RMM: 12 -0.159920922211E+04 0.27218E-03 -0.18165E-04 2373 0.927E-03 0.520E-02
RMM: 13 -0.159920918862E+04 0.33496E-04 -0.70198E-05 2151 0.509E-03 0.395E-02
RMM: 14 -0.159920916182E+04 0.26795E-04 -0.28114E-05 1625 0.321E-03 0.195E-02
RMM: 15 -0.159920915698E+04 0.48441E-05 -0.10833E-05 1372 0.207E-03
1514 T= 1508. E= -.14732425E+04 F= -.15992092E+04 E0= -.15992037E+04 EK= 0.55951E+02 SP= 0.70E+02 SK= 0.46E-02
Information: wavefunction orthogonal band 1206 0.8699
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159984151704E+04 -0.63236E+00 -0.12927E+00 2420 0.791E-01 0.581E-01
RMM: 2 -0.159989244552E+04 -0.50928E-01 -0.37445E-01 2941 0.302E-01 0.932E-01
RMM: 3 -0.160015417174E+04 -0.26173E+00 -0.60317E-02 2567 0.139E-01 0.326E+00
RMM: 4 -0.159997823318E+04 0.17594E+00 -0.34497E-02 2566 0.980E-02 0.156E+00
RMM: 5 -0.159999310262E+04 -0.14869E-01 -0.16336E-02 2503 0.732E-02 0.220E+00
RMM: 6 -0.159990507730E+04 0.88025E-01 -0.97725E-03 2523 0.543E-02 0.796E-01
RMM: 7 -0.159988415666E+04 0.20921E-01 -0.52053E-03 2529 0.416E-02 0.339E-01
RMM: 8 -0.159989452210E+04 -0.10365E-01 -0.45386E-03 2596 0.335E-02 0.636E-01
RMM: 9 -0.159988071187E+04 0.13810E-01 -0.23269E-03 2535 0.274E-02 0.212E-01
RMM: 10 -0.159988044177E+04 0.27009E-03 -0.11907E-03 2505 0.213E-02 0.168E-01
RMM: 11 -0.159988079304E+04 -0.35127E-03 -0.91422E-04 2553 0.179E-02 0.173E-01
RMM: 12 -0.159988012063E+04 0.67240E-03 -0.39107E-04 2454 0.127E-02 0.702E-02
RMM: 13 -0.159988002498E+04 0.95651E-04 -0.10567E-04 2304 0.687E-03 0.388E-02
RMM: 14 -0.159988002117E+04 0.38099E-05 -0.37194E-05 1683 0.355E-03
1515 T= 1522. E= -.14732810E+04 F= -.15998800E+04 E0= -.15998771E+04 EK= 0.56466E+02 SP= 0.70E+02 SK= 0.59E-02
Information: wavefunction orthogonal band 1200 0.8993
Information: wavefunction orthogonal band 1210 0.8879
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160072710459E+04 -0.84708E+00 -0.12642E+00 2420 0.800E-01 0.655E-01
RMM: 2 -0.160078539076E+04 -0.58286E-01 -0.34583E-01 2911 0.297E-01 0.872E-01
RMM: 3 -0.160113976572E+04 -0.35437E+00 -0.64434E-02 2589 0.138E-01 0.387E+00
RMM: 4 -0.160093493154E+04 0.20483E+00 -0.44931E-02 2485 0.118E-01 0.196E+00
RMM: 5 -0.160098945533E+04 -0.54524E-01 -0.25693E-02 2519 0.875E-02 0.271E+00
RMM: 6 -0.160076817108E+04 0.22128E+00 -0.11803E-02 2497 0.633E-02 0.588E-01
RMM: 7 -0.160077308047E+04 -0.49094E-02 -0.76951E-03 2592 0.458E-02 0.503E-01
RMM: 8 -0.160077005552E+04 0.30250E-02 -0.40073E-03 2528 0.329E-02 0.492E-01
RMM: 9 -0.160076289710E+04 0.71584E-02 -0.19003E-03 2471 0.267E-02 0.210E-01
RMM: 10 -0.160076279421E+04 0.10290E-03 -0.10651E-03 2459 0.211E-02 0.172E-01
RMM: 11 -0.160076279767E+04 -0.34624E-05 -0.61580E-04 2463 0.164E-02 0.145E-01
RMM: 12 -0.160076249189E+04 0.30578E-03 -0.29242E-04 2421 0.115E-02 0.856E-02
RMM: 13 -0.160076239238E+04 0.99512E-04 -0.11185E-04 2310 0.711E-03 0.383E-02
RMM: 14 -0.160076237420E+04 0.18184E-04 -0.39413E-05 1715 0.397E-03 0.232E-02
RMM: 15 -0.160076237281E+04 0.13809E-05 -0.15344E-05 1401 0.242E-03
1516 T= 1541. E= -.14733242E+04 F= -.16007624E+04 E0= -.16007632E+04 EK= 0.57165E+02 SP= 0.70E+02 SK= 0.88E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160126671823E+04 -0.50434E+00 -0.13150E+00 2421 0.816E-01 0.662E-01
RMM: 2 -0.160136089795E+04 -0.94180E-01 -0.35041E-01 2909 0.304E-01 0.154E+00
RMM: 3 -0.160145960469E+04 -0.98707E-01 -0.58419E-02 2598 0.135E-01 0.249E+00
RMM: 4 -0.160143582529E+04 0.23779E-01 -0.27199E-02 2487 0.975E-02 0.238E+00
RMM: 5 -0.160133848933E+04 0.97336E-01 -0.11928E-02 2497 0.645E-02 0.106E+00
RMM: 6 -0.160131236159E+04 0.26128E-01 -0.75680E-03 2548 0.479E-02 0.559E-01
RMM: 7 -0.160130378064E+04 0.85810E-02 -0.33500E-03 2477 0.351E-02 0.311E-01
RMM: 8 -0.160130454352E+04 -0.76288E-03 -0.20630E-03 2538 0.258E-02 0.249E-01
RMM: 9 -0.160131265853E+04 -0.81150E-02 -0.25941E-03 2702 0.232E-02 0.433E-01
RMM: 10 -0.160130438045E+04 0.82781E-02 -0.18949E-03 2662 0.215E-02 0.231E-01
RMM: 11 -0.160130292771E+04 0.14527E-02 -0.88290E-04 2529 0.178E-02 0.130E-01
RMM: 12 -0.160130265351E+04 0.27420E-03 -0.30662E-04 2424 0.114E-02 0.593E-02
RMM: 13 -0.160130260279E+04 0.50723E-04 -0.97009E-05 2282 0.612E-03 0.380E-02
RMM: 14 -0.160130257450E+04 0.28289E-04 -0.36474E-05 1719 0.352E-03 0.224E-02
RMM: 15 -0.160130256320E+04 0.11303E-04 -0.14241E-05 1390 0.228E-03 0.168E-02
RMM: 16 -0.160130255989E+04 0.33080E-05 -0.65330E-06 1368 0.157E-03
1517 T= 1550. E= -.14733517E+04 F= -.16013026E+04 E0= -.16013074E+04 EK= 0.57498E+02 SP= 0.70E+02 SK= 0.14E-01
Information: wavefunction orthogonal band 1203 0.8986
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160106377465E+04 0.23879E+00 -0.13394E+00 2420 0.816E-01 0.649E-01
RMM: 2 -0.160110270258E+04 -0.38928E-01 -0.36506E-01 2911 0.310E-01 0.453E-01
RMM: 3 -0.160220891632E+04 -0.11062E+01 -0.95194E-02 2583 0.161E-01 0.640E+00
RMM: 4 -0.160116811443E+04 0.10408E+01 -0.48888E-02 2449 0.132E-01 0.143E+00
RMM: 5 -0.160122188153E+04 -0.53767E-01 -0.22073E-02 2545 0.856E-02 0.206E+00
RMM: 6 -0.160111588617E+04 0.10600E+00 -0.12054E-02 2547 0.568E-02 0.726E-01
RMM: 7 -0.160110767586E+04 0.82103E-02 -0.62450E-03 2528 0.448E-02 0.447E-01
RMM: 8 -0.160111258464E+04 -0.49088E-02 -0.38019E-03 2548 0.326E-02 0.477E-01
RMM: 9 -0.160110375544E+04 0.88292E-02 -0.20262E-03 2517 0.237E-02 0.291E-01
RMM: 10 -0.160110180784E+04 0.19476E-02 -0.10482E-03 2488 0.203E-02 0.156E-01
RMM: 11 -0.160110210294E+04 -0.29509E-03 -0.72600E-04 2506 0.168E-02 0.165E-01
RMM: 12 -0.160110168179E+04 0.42114E-03 -0.40082E-04 2487 0.126E-02 0.102E-01
RMM: 13 -0.160110150713E+04 0.17467E-03 -0.14483E-04 2315 0.816E-03 0.539E-02
RMM: 14 -0.160110147153E+04 0.35599E-04 -0.47536E-05 1900 0.467E-03 0.263E-02
RMM: 15 -0.160110146838E+04 0.31519E-05 -0.19552E-05 1483 0.268E-03
1518 T= 1539. E= -.14733466E+04 F= -.16011015E+04 E0= -.16011092E+04 EK= 0.57076E+02 SP= 0.71E+02 SK= 0.21E-01
Information: wavefunction orthogonal band 1209 0.8974
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160010033448E+04 0.10011E+01 -0.14095E+00 2420 0.827E-01 0.632E-01
RMM: 2 -0.160025032193E+04 -0.14999E+00 -0.39218E-01 2892 0.322E-01 0.202E+00
RMM: 3 -0.160022292997E+04 0.27392E-01 -0.60756E-02 2616 0.138E-01 0.186E+00
RMM: 4 -0.160024441792E+04 -0.21488E-01 -0.36063E-02 2568 0.104E-01 0.172E+00
RMM: 5 -0.160022042072E+04 0.23997E-01 -0.15036E-02 2482 0.693E-02 0.175E+00
RMM: 6 -0.160014570926E+04 0.74711E-01 -0.62718E-03 2515 0.446E-02 0.630E-01
RMM: 7 -0.160014213663E+04 0.35726E-02 -0.34219E-03 2486 0.374E-02 0.349E-01
RMM: 8 -0.160014424239E+04 -0.21058E-02 -0.24993E-03 2553 0.279E-02 0.352E-01
RMM: 9 -0.160014542355E+04 -0.11812E-02 -0.23055E-03 2620 0.244E-02 0.367E-01
RMM: 10 -0.160014130427E+04 0.41193E-02 -0.14277E-03 2570 0.217E-02 0.187E-01
RMM: 11 -0.160014084354E+04 0.46073E-03 -0.58615E-04 2446 0.159E-02 0.108E-01
RMM: 12 -0.160014076554E+04 0.78001E-04 -0.20877E-04 2368 0.974E-03 0.623E-02
RMM: 13 -0.160014067056E+04 0.94975E-04 -0.85427E-05 2264 0.545E-03 0.364E-02
RMM: 14 -0.160014064048E+04 0.30083E-04 -0.28524E-05 1634 0.324E-03 0.236E-02
RMM: 15 -0.160014063306E+04 0.74246E-05 -0.11677E-05 1374 0.206E-03
1519 T= 1507. E= -.14732980E+04 F= -.16001406E+04 E0= -.16001505E+04 EK= 0.55905E+02 SP= 0.71E+02 SK= 0.24E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159883919032E+04 0.13015E+01 -0.14562E+00 2421 0.834E-01 0.552E-01
RMM: 2 -0.159898162665E+04 -0.14244E+00 -0.41545E-01 2903 0.328E-01 0.188E+00
RMM: 3 -0.159894366311E+04 0.37964E-01 -0.60246E-02 2645 0.137E-01 0.159E+00
RMM: 4 -0.159907597214E+04 -0.13231E+00 -0.40287E-02 2682 0.960E-02 0.180E+00
RMM: 5 -0.159898147560E+04 0.94497E-01 -0.16552E-02 2509 0.694E-02 0.241E+00
RMM: 6 -0.159889034997E+04 0.91126E-01 -0.13603E-02 2568 0.641E-02 0.647E-01
RMM: 7 -0.159888846385E+04 0.18861E-02 -0.61243E-03 2599 0.411E-02 0.374E-01
RMM: 8 -0.159888785300E+04 0.61084E-03 -0.32696E-03 2521 0.296E-02 0.531E-01
RMM: 9 -0.159888263935E+04 0.52137E-02 -0.17021E-03 2477 0.262E-02 0.224E-01
RMM: 10 -0.159888236745E+04 0.27189E-03 -0.10817E-03 2492 0.214E-02 0.189E-01
RMM: 11 -0.159888225488E+04 0.11257E-03 -0.62814E-04 2477 0.164E-02 0.127E-01
RMM: 12 -0.159888202216E+04 0.23272E-03 -0.24716E-04 2403 0.107E-02 0.745E-02
RMM: 13 -0.159888194390E+04 0.78260E-04 -0.76741E-05 2239 0.588E-03 0.328E-02
RMM: 14 -0.159888193810E+04 0.57981E-05 -0.29384E-05 1627 0.330E-03
1520 T= 1467. E= -.14732485E+04 F= -.15988819E+04 E0= -.15988932E+04 EK= 0.54436E+02 SP= 0.71E+02 SK= 0.22E-01
Information: wavefunction orthogonal band 1205 0.8791
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159785599623E+04 0.10259E+01 -0.13727E+00 2422 0.813E-01 0.513E-01
RMM: 2 -0.159801996534E+04 -0.16397E+00 -0.40606E-01 2916 0.319E-01 0.193E+00
RMM: 3 -0.159793427102E+04 0.85694E-01 -0.55221E-02 2628 0.133E-01 0.136E+00
RMM: 4 -0.159810240488E+04 -0.16813E+00 -0.40341E-02 2638 0.988E-02 0.232E+00
RMM: 5 -0.159807553445E+04 0.26870E-01 -0.20910E-02 2495 0.777E-02 0.261E+00
RMM: 6 -0.159790018318E+04 0.17535E+00 -0.10791E-02 2502 0.616E-02 0.417E-01
RMM: 7 -0.159790397690E+04 -0.37937E-02 -0.64954E-03 2613 0.414E-02 0.466E-01
RMM: 8 -0.159790417823E+04 -0.20134E-03 -0.35057E-03 2549 0.303E-02 0.458E-01
RMM: 9 -0.159789928250E+04 0.48957E-02 -0.22789E-03 2539 0.265E-02 0.273E-01
RMM: 10 -0.159789748844E+04 0.17941E-02 -0.10189E-03 2463 0.208E-02 0.125E-01
RMM: 11 -0.159789760342E+04 -0.11498E-03 -0.49630E-04 2429 0.148E-02 0.116E-01
RMM: 12 -0.159789736146E+04 0.24196E-03 -0.19982E-04 2378 0.970E-03 0.544E-02
RMM: 13 -0.159789731179E+04 0.49676E-04 -0.69737E-05 2128 0.510E-03 0.380E-02
RMM: 14 -0.159789727531E+04 0.36479E-04 -0.27362E-05 1620 0.314E-03 0.195E-02
RMM: 15 -0.159789726899E+04 0.63186E-05 -0.10005E-05 1371 0.197E-03
1521 T= 1435. E= -.14732227E+04 F= -.15978973E+04 E0= -.15979068E+04 EK= 0.53253E+02 SP= 0.71E+02 SK= 0.15E-01
Information: wavefunction orthogonal band 1208 0.8703
Information: wavefunction orthogonal band 1209 0.8650
Information: wavefunction orthogonal band 1210 0.8740
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159744334412E+04 0.45393E+00 -0.12316E+00 2420 0.783E-01 0.517E-01
RMM: 2 -0.159758256927E+04 -0.13923E+00 -0.34967E-01 2904 0.303E-01 0.209E+00
RMM: 3 -0.159751664168E+04 0.65928E-01 -0.50805E-02 2644 0.127E-01 0.130E+00
RMM: 4 -0.159752684742E+04 -0.10206E-01 -0.17973E-02 2626 0.774E-02 0.114E+00
RMM: 5 -0.159750525032E+04 0.21597E-01 -0.76049E-03 2569 0.467E-02 0.117E+00
RMM: 6 -0.159748981069E+04 0.15440E-01 -0.54578E-03 2522 0.415E-02 0.573E-01
RMM: 7 -0.159748073133E+04 0.90794E-02 -0.24114E-03 2473 0.290E-02 0.290E-01
RMM: 8 -0.159747991657E+04 0.81476E-03 -0.16498E-03 2516 0.246E-02 0.267E-01
RMM: 9 -0.159747962861E+04 0.28796E-03 -0.10456E-03 2503 0.208E-02 0.183E-01
RMM: 10 -0.159748068614E+04 -0.10575E-02 -0.91016E-04 2569 0.172E-02 0.206E-01
RMM: 11 -0.159747994505E+04 0.74109E-03 -0.52741E-04 2519 0.121E-02 0.174E-01
RMM: 12 -0.159747909786E+04 0.84719E-03 -0.23114E-04 2375 0.954E-03 0.754E-02
RMM: 13 -0.159747902119E+04 0.76666E-04 -0.72860E-05 2137 0.562E-03 0.271E-02
RMM: 14 -0.159747901017E+04 0.11019E-04 -0.26631E-05 1588 0.292E-03 0.187E-02
RMM: 15 -0.159747900073E+04 0.94424E-05 -0.90559E-06 1371 0.184E-03
1522 T= 1420. E= -.14732266E+04 F= -.15974790E+04 E0= -.15974824E+04 EK= 0.52666E+02 SP= 0.72E+02 SK= 0.67E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159752949223E+04 -0.50482E-01 -0.12312E+00 2421 0.784E-01 0.549E-01
RMM: 2 -0.159764187525E+04 -0.11238E+00 -0.32945E-01 2907 0.300E-01 0.161E+00
RMM: 3 -0.159763521631E+04 0.66589E-02 -0.51435E-02 2665 0.126E-01 0.180E+00
RMM: 4 -0.159773874965E+04 -0.10353E+00 -0.40732E-02 2585 0.103E-01 0.187E+00
RMM: 5 -0.159782885059E+04 -0.90101E-01 -0.24079E-02 2536 0.799E-02 0.362E+00
RMM: 6 -0.159756552323E+04 0.26333E+00 -0.11876E-02 2507 0.644E-02 0.393E-01
RMM: 7 -0.159757281730E+04 -0.72941E-02 -0.69499E-03 2575 0.454E-02 0.448E-01
RMM: 8 -0.159756875064E+04 0.40667E-02 -0.34245E-03 2512 0.311E-02 0.532E-01
RMM: 9 -0.159756368389E+04 0.50667E-02 -0.16977E-03 2489 0.255E-02 0.193E-01
RMM: 10 -0.159756350052E+04 0.18337E-03 -0.96377E-04 2470 0.200E-02 0.163E-01
RMM: 11 -0.159756368661E+04 -0.18609E-03 -0.57735E-04 2495 0.148E-02 0.159E-01
RMM: 12 -0.159756316446E+04 0.52215E-03 -0.25528E-04 2425 0.104E-02 0.849E-02
RMM: 13 -0.159756304090E+04 0.12356E-03 -0.93810E-05 2281 0.626E-03 0.411E-02
RMM: 14 -0.159756302315E+04 0.17742E-04 -0.38931E-05 1705 0.374E-03 0.233E-02
RMM: 15 -0.159756301860E+04 0.45549E-05 -0.13314E-05 1382 0.234E-03
1523 T= 1419. E= -.14732349E+04 F= -.15975630E+04 E0= -.15975587E+04 EK= 0.52648E+02 SP= 0.72E+02 SK= 0.14E-02
Information: wavefunction orthogonal band 1208 0.8817
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159797394259E+04 -0.41092E+00 -0.12291E+00 2420 0.790E-01 0.589E-01
RMM: 2 -0.159807619626E+04 -0.10225E+00 -0.32457E-01 2885 0.301E-01 0.116E+00
RMM: 3 -0.159819047941E+04 -0.11428E+00 -0.56584E-02 2646 0.129E-01 0.274E+00
RMM: 4 -0.159811433585E+04 0.76144E-01 -0.38269E-02 2508 0.107E-01 0.198E+00
RMM: 5 -0.159833399589E+04 -0.21966E+00 -0.27743E-02 2531 0.901E-02 0.366E+00
RMM: 6 -0.159801414380E+04 0.31985E+00 -0.12188E-02 2478 0.654E-02 0.636E-01
RMM: 7 -0.159800949050E+04 0.46533E-02 -0.58258E-03 2497 0.486E-02 0.391E-01
RMM: 8 -0.159801826968E+04 -0.87792E-02 -0.46472E-03 2561 0.346E-02 0.668E-01
RMM: 9 -0.159800674458E+04 0.11525E-01 -0.23439E-03 2516 0.279E-02 0.208E-01
RMM: 10 -0.159800631674E+04 0.42784E-03 -0.10877E-03 2456 0.212E-02 0.167E-01
RMM: 11 -0.159800624658E+04 0.70167E-04 -0.62391E-04 2467 0.161E-02 0.147E-01
RMM: 12 -0.159800587007E+04 0.37651E-03 -0.25208E-04 2404 0.106E-02 0.698E-02
RMM: 13 -0.159800584326E+04 0.26806E-04 -0.11778E-04 2387 0.633E-03 0.481E-02
RMM: 14 -0.159800579982E+04 0.43445E-04 -0.41931E-05 1750 0.391E-03 0.274E-02
RMM: 15 -0.159800579254E+04 0.72783E-05 -0.19282E-05 1490 0.259E-03
1524 T= 1430. E= -.14732436E+04 F= -.15980058E+04 E0= -.15979970E+04 EK= 0.53058E+02 SP= 0.72E+02 SK= 0.17E-04
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159867058586E+04 -0.66479E+00 -0.12678E+00 2420 0.793E-01 0.571E-01
RMM: 2 -0.159883196982E+04 -0.16138E+00 -0.34857E-01 2897 0.308E-01 0.225E+00
RMM: 3 -0.159877268860E+04 0.59281E-01 -0.54084E-02 2606 0.132E-01 0.173E+00
RMM: 4 -0.159882794406E+04 -0.55255E-01 -0.43684E-02 2612 0.105E-01 0.187E+00
RMM: 5 -0.159887405610E+04 -0.46112E-01 -0.21252E-02 2508 0.781E-02 0.249E+00
RMM: 6 -0.159872325326E+04 0.15080E+00 -0.99944E-03 2502 0.560E-02 0.892E-01
RMM: 7 -0.159871372864E+04 0.95246E-02 -0.63497E-03 2573 0.438E-02 0.469E-01
RMM: 8 -0.159870750965E+04 0.62190E-02 -0.28561E-03 2494 0.295E-02 0.448E-01
RMM: 9 -0.159870563841E+04 0.18712E-02 -0.15858E-03 2483 0.252E-02 0.231E-01
RMM: 10 -0.159870527716E+04 0.36126E-03 -0.11115E-03 2492 0.217E-02 0.186E-01
RMM: 11 -0.159870532641E+04 -0.49254E-04 -0.71281E-04 2509 0.162E-02 0.145E-01
RMM: 12 -0.159870472601E+04 0.60040E-03 -0.29243E-04 2440 0.112E-02 0.729E-02
RMM: 13 -0.159870465059E+04 0.75415E-04 -0.10317E-04 2301 0.653E-03 0.425E-02
RMM: 14 -0.159870463498E+04 0.15608E-04 -0.38854E-05 1705 0.383E-03 0.245E-02
RMM: 15 -0.159870462816E+04 0.68294E-05 -0.15655E-05 1408 0.242E-03
1525 T= 1450. E= -.14732483E+04 F= -.15987046E+04 E0= -.15986967E+04 EK= 0.53790E+02 SP= 0.72E+02 SK= 0.14E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159956519204E+04 -0.86056E+00 -0.13216E+00 2420 0.800E-01 0.570E-01
RMM: 2 -0.159993256123E+04 -0.36737E+00 -0.39531E-01 2901 0.318E-01 0.366E+00
RMM: 3 -0.159961852833E+04 0.31403E+00 -0.62222E-02 2566 0.144E-01 0.994E-01
RMM: 4 -0.159975331386E+04 -0.13479E+00 -0.34582E-02 2598 0.102E-01 0.240E+00
RMM: 5 -0.159968726581E+04 0.66048E-01 -0.17076E-02 2500 0.716E-02 0.175E+00
RMM: 6 -0.159960935418E+04 0.77912E-01 -0.84192E-03 2485 0.552E-02 0.464E-01
RMM: 7 -0.159960977269E+04 -0.41851E-03 -0.38843E-03 2544 0.356E-02 0.429E-01
RMM: 8 -0.159961493264E+04 -0.51599E-02 -0.36359E-03 2604 0.293E-02 0.549E-01
RMM: 9 -0.159960502230E+04 0.99103E-02 -0.22166E-03 2565 0.261E-02 0.216E-01
RMM: 10 -0.159960398409E+04 0.10382E-02 -0.94358E-04 2460 0.200E-02 0.160E-01
RMM: 11 -0.159960392667E+04 0.57418E-04 -0.55483E-04 2490 0.145E-02 0.127E-01
RMM: 12 -0.159960359217E+04 0.33450E-03 -0.20273E-04 2373 0.956E-03 0.628E-02
RMM: 13 -0.159960354828E+04 0.43894E-04 -0.70724E-05 2132 0.543E-03 0.339E-02
RMM: 14 -0.159960353527E+04 0.13012E-04 -0.29019E-05 1624 0.310E-03 0.200E-02
RMM: 15 -0.159960353907E+04 -0.38029E-05 -0.10226E-05 1372 0.194E-03
1526 T= 1476. E= -.14732633E+04 F= -.15996035E+04 E0= -.15996009E+04 EK= 0.54756E+02 SP= 0.72E+02 SK= 0.33E-02
Information: wavefunction orthogonal band 1203 0.8894
Information: wavefunction orthogonal band 1209 0.8499
Information: wavefunction orthogonal band 1210 0.8705
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160054120240E+04 -0.93767E+00 -0.13173E+00 2421 0.808E-01 0.608E-01
RMM: 2 -0.160073249088E+04 -0.19129E+00 -0.38235E-01 2923 0.313E-01 0.269E+00
RMM: 3 -0.160064135708E+04 0.91134E-01 -0.58228E-02 2570 0.138E-01 0.157E+00
RMM: 4 -0.160078106272E+04 -0.13971E+00 -0.47136E-02 2638 0.105E-01 0.177E+00
RMM: 5 -0.160078853400E+04 -0.74713E-02 -0.24635E-02 2530 0.796E-02 0.313E+00
RMM: 6 -0.160058574894E+04 0.20279E+00 -0.12976E-02 2511 0.652E-02 0.591E-01
RMM: 7 -0.160058215476E+04 0.35942E-02 -0.65206E-03 2579 0.450E-02 0.321E-01
RMM: 8 -0.160059473781E+04 -0.12583E-01 -0.43780E-03 2568 0.328E-02 0.659E-01
RMM: 9 -0.160057964575E+04 0.15092E-01 -0.22345E-03 2515 0.269E-02 0.212E-01
RMM: 10 -0.160057955477E+04 0.90976E-04 -0.10769E-03 2479 0.207E-02 0.183E-01
RMM: 11 -0.160057940525E+04 0.14953E-03 -0.52557E-04 2434 0.155E-02 0.105E-01
RMM: 12 -0.160057929967E+04 0.10558E-03 -0.25125E-04 2422 0.103E-02 0.720E-02
RMM: 13 -0.160057922831E+04 0.71358E-04 -0.86906E-05 2271 0.594E-03 0.423E-02
RMM: 14 -0.160057919869E+04 0.29623E-04 -0.36163E-05 1687 0.358E-03 0.280E-02
RMM: 15 -0.160057918800E+04 0.10695E-04 -0.14746E-05 1388 0.239E-03 0.170E-02
RMM: 16 -0.160057918811E+04 -0.11663E-06 -0.67820E-06 1368 0.159E-03
1527 T= 1505. E= -.14732756E+04 F= -.16005792E+04 E0= -.16005828E+04 EK= 0.55826E+02 SP= 0.71E+02 SK= 0.40E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160140937697E+04 -0.83019E+00 -0.14243E+00 2421 0.844E-01 0.658E-01
RMM: 2 -0.160151407542E+04 -0.10470E+00 -0.40810E-01 2943 0.319E-01 0.143E+00
RMM: 3 -0.160162592634E+04 -0.11185E+00 -0.60678E-02 2600 0.138E-01 0.265E+00
RMM: 4 -0.160159509112E+04 0.30835E-01 -0.45114E-02 2566 0.111E-01 0.156E+00
RMM: 5 -0.160163775266E+04 -0.42662E-01 -0.21240E-02 2506 0.785E-02 0.259E+00
RMM: 6 -0.160146028097E+04 0.17747E+00 -0.98405E-03 2500 0.570E-02 0.703E-01
RMM: 7 -0.160145784785E+04 0.24331E-02 -0.71251E-03 2600 0.430E-02 0.419E-01
RMM: 8 -0.160145713201E+04 0.71584E-03 -0.32416E-03 2515 0.302E-02 0.510E-01
RMM: 9 -0.160145164098E+04 0.54910E-02 -0.16327E-03 2473 0.256E-02 0.208E-01
RMM: 10 -0.160145138150E+04 0.25948E-03 -0.10425E-03 2495 0.205E-02 0.162E-01
RMM: 11 -0.160145133473E+04 0.46778E-04 -0.68379E-04 2488 0.172E-02 0.142E-01
RMM: 12 -0.160145110978E+04 0.22495E-03 -0.29872E-04 2432 0.117E-02 0.839E-02
RMM: 13 -0.160145101186E+04 0.97916E-04 -0.10791E-04 2307 0.682E-03 0.417E-02
RMM: 14 -0.160145098546E+04 0.26404E-04 -0.38579E-05 1724 0.391E-03 0.263E-02
RMM: 15 -0.160145097877E+04 0.66843E-05 -0.17607E-05 1421 0.258E-03
1528 T= 1531. E= -.14732925E+04 F= -.16014510E+04 E0= -.16014583E+04 EK= 0.56784E+02 SP= 0.71E+02 SK= 0.28E-02
Information: wavefunction orthogonal band 1205 0.8853
Information: wavefunction orthogonal band 1208 0.8749
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160195690851E+04 -0.50592E+00 -0.13909E+00 2420 0.853E-01 0.693E-01
RMM: 2 -0.160200570772E+04 -0.48799E-01 -0.37660E-01 2928 0.313E-01 0.790E-01
RMM: 3 -0.160274680520E+04 -0.74110E+00 -0.91412E-02 2575 0.161E-01 0.563E+00
RMM: 4 -0.160216964509E+04 0.57716E+00 -0.56932E-02 2477 0.136E-01 0.291E+00
RMM: 5 -0.160202992713E+04 0.13972E+00 -0.24328E-02 2471 0.999E-02 0.122E+00
RMM: 6 -0.160206389546E+04 -0.33968E-01 -0.12312E-02 2606 0.546E-02 0.133E+00
RMM: 7 -0.160200239939E+04 0.61496E-01 -0.69453E-03 2524 0.463E-02 0.449E-01
RMM: 8 -0.160200606666E+04 -0.36673E-02 -0.47077E-03 2555 0.364E-02 0.593E-01
RMM: 9 -0.160199663257E+04 0.94341E-02 -0.20839E-03 2477 0.283E-02 0.268E-01
RMM: 10 -0.160199645979E+04 0.17278E-03 -0.11148E-03 2485 0.210E-02 0.180E-01
RMM: 11 -0.160199634037E+04 0.11942E-03 -0.76169E-04 2504 0.174E-02 0.141E-01
RMM: 12 -0.160199628930E+04 0.51075E-04 -0.46467E-04 2524 0.124E-02 0.111E-01
RMM: 13 -0.160199580829E+04 0.48101E-03 -0.15082E-04 2343 0.782E-03 0.459E-02
RMM: 14 -0.160199577971E+04 0.28578E-04 -0.51733E-05 1881 0.451E-03 0.299E-02
RMM: 15 -0.160199576958E+04 0.10135E-04 -0.22120E-05 1537 0.277E-03 0.206E-02
RMM: 16 -0.160199576739E+04 0.21835E-05 -0.97115E-06 1373 0.191E-03
1529 T= 1547. E= -.14733141E+04 F= -.16019958E+04 E0= -.16020032E+04 EK= 0.57383E+02 SP= 0.71E+02 SK= 0.10E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160191978043E+04 0.75989E-01 -0.13941E+00 2420 0.847E-01 0.652E-01
RMM: 2 -0.160203336952E+04 -0.11359E+00 -0.38826E-01 2918 0.318E-01 0.180E+00
RMM: 3 -0.160212243010E+04 -0.89061E-01 -0.64572E-02 2582 0.142E-01 0.250E+00
RMM: 4 -0.160201165565E+04 0.11077E+00 -0.30203E-02 2622 0.922E-02 0.958E-01
RMM: 5 -0.160205783495E+04 -0.46179E-01 -0.13553E-02 2521 0.636E-02 0.204E+00
RMM: 6 -0.160197423488E+04 0.83600E-01 -0.80859E-03 2522 0.488E-02 0.738E-01
RMM: 7 -0.160196182384E+04 0.12411E-01 -0.41746E-03 2509 0.385E-02 0.338E-01
RMM: 8 -0.160196887004E+04 -0.70462E-02 -0.28942E-03 2535 0.291E-02 0.446E-01
RMM: 9 -0.160196490677E+04 0.39633E-02 -0.23934E-03 2600 0.245E-02 0.370E-01
RMM: 10 -0.160196087264E+04 0.40341E-02 -0.12474E-03 2515 0.217E-02 0.201E-01
RMM: 11 -0.160196074725E+04 0.12539E-03 -0.79435E-04 2510 0.178E-02 0.177E-01
RMM: 12 -0.160196032549E+04 0.42177E-03 -0.33780E-04 2439 0.125E-02 0.700E-02
RMM: 13 -0.160196022130E+04 0.10419E-03 -0.10172E-04 2307 0.666E-03 0.499E-02
RMM: 14 -0.160196019030E+04 0.30999E-04 -0.40140E-05 1752 0.399E-03 0.244E-02
RMM: 15 -0.160196018487E+04 0.54272E-05 -0.18286E-05 1446 0.261E-03
1530 T= 1546. E= -.14733355E+04 F= -.16019602E+04 E0= -.16019659E+04 EK= 0.57358E+02 SP= 0.71E+02 SK= 0.38E-04
Information: wavefunction orthogonal band 1210 0.8791
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160105991361E+04 0.90028E+00 -0.14146E+00 2420 0.852E-01 0.619E-01
RMM: 2 -0.160129904084E+04 -0.23913E+00 -0.38947E-01 2898 0.323E-01 0.264E+00
RMM: 3 -0.160114126924E+04 0.15777E+00 -0.63831E-02 2579 0.143E-01 0.148E+00
RMM: 4 -0.160122996251E+04 -0.88693E-01 -0.41765E-02 2607 0.106E-01 0.167E+00
RMM: 5 -0.160122414348E+04 0.58190E-02 -0.17141E-02 2478 0.716E-02 0.219E+00
RMM: 6 -0.160110314399E+04 0.12100E+00 -0.73949E-03 2493 0.499E-02 0.499E-01
RMM: 7 -0.160111379624E+04 -0.10652E-01 -0.55985E-03 2577 0.396E-02 0.571E-01
RMM: 8 -0.160110232301E+04 0.11473E-01 -0.32339E-03 2532 0.313E-02 0.383E-01
RMM: 9 -0.160110128603E+04 0.10370E-02 -0.16840E-03 2495 0.257E-02 0.246E-01
RMM: 10 -0.160110087629E+04 0.40974E-03 -0.10775E-03 2481 0.210E-02 0.175E-01
RMM: 11 -0.160110067637E+04 0.19992E-03 -0.50424E-04 2439 0.150E-02 0.106E-01
RMM: 12 -0.160110042896E+04 0.24741E-03 -0.17920E-04 2344 0.912E-03 0.653E-02
RMM: 13 -0.160110036974E+04 0.59223E-04 -0.74080E-05 2183 0.529E-03 0.368E-02
RMM: 14 -0.160110035440E+04 0.15343E-04 -0.31628E-05 1659 0.351E-03 0.203E-02
RMM: 15 -0.160110034998E+04 0.44169E-05 -0.14710E-05 1387 0.236E-03
1531 T= 1523. E= -.14733350E+04 F= -.16011003E+04 E0= -.16011042E+04 EK= 0.56488E+02 SP= 0.71E+02 SK= 0.17E-03
Information: wavefunction orthogonal band 1205 0.8873
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159942512210E+04 0.16752E+01 -0.15594E+00 2420 0.896E-01 0.646E-01
RMM: 2 -0.159951306905E+04 -0.87947E-01 -0.41448E-01 2911 0.336E-01 0.115E+00
RMM: 3 -0.159969688331E+04 -0.18381E+00 -0.66969E-02 2623 0.143E-01 0.296E+00
RMM: 4 -0.159961127606E+04 0.85607E-01 -0.47465E-02 2501 0.120E-01 0.231E+00
RMM: 5 -0.159955529466E+04 0.55981E-01 -0.21437E-02 2479 0.896E-02 0.195E+00
RMM: 6 -0.159948999406E+04 0.65301E-01 -0.86802E-03 2515 0.523E-02 0.805E-01
RMM: 7 -0.159947601570E+04 0.13978E-01 -0.55983E-03 2534 0.417E-02 0.463E-01
RMM: 8 -0.159947498143E+04 0.10343E-02 -0.39678E-03 2565 0.335E-02 0.527E-01
RMM: 9 -0.159946887648E+04 0.61050E-02 -0.18184E-03 2467 0.268E-02 0.219E-01
RMM: 10 -0.159946894376E+04 -0.67281E-04 -0.13637E-03 2507 0.234E-02 0.199E-01
RMM: 11 -0.159946870377E+04 0.23999E-03 -0.77232E-04 2486 0.182E-02 0.154E-01
RMM: 12 -0.159946839317E+04 0.31059E-03 -0.32416E-04 2439 0.118E-02 0.782E-02
RMM: 13 -0.159946823996E+04 0.15321E-03 -0.10759E-04 2314 0.667E-03 0.398E-02
RMM: 14 -0.159946821627E+04 0.23687E-04 -0.48493E-05 1832 0.407E-03 0.270E-02
RMM: 15 -0.159946820867E+04 0.76050E-05 -0.19709E-05 1474 0.271E-03
1532 T= 1479. E= -.14732879E+04 F= -.15994682E+04 E0= -.15994688E+04 EK= 0.54871E+02 SP= 0.71E+02 SK= 0.18E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159759091286E+04 0.18773E+01 -0.16647E+00 2420 0.929E-01 0.669E-01
RMM: 2 -0.159780739570E+04 -0.21648E+00 -0.44984E-01 2905 0.349E-01 0.270E+00
RMM: 3 -0.159770543663E+04 0.10196E+00 -0.72321E-02 2586 0.153E-01 0.169E+00
RMM: 4 -0.159774819880E+04 -0.42762E-01 -0.43870E-02 2629 0.109E-01 0.166E+00
RMM: 5 -0.159775443715E+04 -0.62384E-02 -0.19642E-02 2506 0.746E-02 0.203E+00
RMM: 6 -0.159764561034E+04 0.10883E+00 -0.81399E-03 2500 0.510E-02 0.767E-01
RMM: 7 -0.159764116914E+04 0.44412E-02 -0.57847E-03 2556 0.429E-02 0.362E-01
RMM: 8 -0.159765367450E+04 -0.12505E-01 -0.53298E-03 2628 0.366E-02 0.666E-01
RMM: 9 -0.159763825307E+04 0.15421E-01 -0.33190E-03 2566 0.314E-02 0.304E-01
RMM: 10 -0.159763758253E+04 0.67054E-03 -0.15536E-03 2491 0.249E-02 0.183E-01
RMM: 11 -0.159763750589E+04 0.76637E-04 -0.73265E-04 2454 0.177E-02 0.171E-01
RMM: 12 -0.159763696831E+04 0.53759E-03 -0.27315E-04 2365 0.112E-02 0.713E-02
RMM: 13 -0.159763690612E+04 0.62187E-04 -0.92582E-05 2275 0.634E-03 0.381E-02
RMM: 14 -0.159763689110E+04 0.15018E-04 -0.36403E-05 1687 0.361E-03 0.234E-02
RMM: 15 -0.159763688693E+04 0.41743E-05 -0.13898E-05 1389 0.231E-03
1533 T= 1431. E= -.14732267E+04 F= -.15976369E+04 E0= -.15976332E+04 EK= 0.53088E+02 SP= 0.71E+02 SK= 0.13E-03
Information: wavefunction orthogonal band 1204 0.8920
Information: wavefunction orthogonal band 1210 0.8717
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159633954247E+04 0.12973E+01 -0.15276E+00 2420 0.899E-01 0.651E-01
RMM: 2 -0.159653399697E+04 -0.19445E+00 -0.41749E-01 2911 0.331E-01 0.233E+00
RMM: 3 -0.159645722515E+04 0.76772E-01 -0.65221E-02 2579 0.145E-01 0.188E+00
RMM: 4 -0.159653939866E+04 -0.82174E-01 -0.56287E-02 2604 0.119E-01 0.227E+00
RMM: 5 -0.159641809761E+04 0.12130E+00 -0.19561E-02 2446 0.851E-02 0.118E+00
RMM: 6 -0.159641067365E+04 0.74240E-02 -0.79154E-03 2572 0.464E-02 0.993E-01
RMM: 7 -0.159638702967E+04 0.23644E-01 -0.60821E-03 2596 0.394E-02 0.380E-01
RMM: 8 -0.159639607998E+04 -0.90503E-02 -0.54129E-03 2644 0.372E-02 0.653E-01
RMM: 9 -0.159638317703E+04 0.12903E-01 -0.30004E-03 2541 0.312E-02 0.278E-01
RMM: 10 -0.159638252851E+04 0.64853E-03 -0.14979E-03 2479 0.250E-02 0.183E-01
RMM: 11 -0.159638268159E+04 -0.15309E-03 -0.66982E-04 2449 0.170E-02 0.122E-01
RMM: 12 -0.159638216224E+04 0.51935E-03 -0.30033E-04 2453 0.106E-02 0.654E-02
RMM: 13 -0.159638198341E+04 0.17883E-03 -0.87650E-05 2239 0.610E-03 0.382E-02
RMM: 14 -0.159638195772E+04 0.25693E-04 -0.34914E-05 1675 0.358E-03 0.210E-02
RMM: 15 -0.159638195274E+04 0.49738E-05 -0.12967E-05 1382 0.224E-03
1534 T= 1399. E= -.14732024E+04 F= -.15963820E+04 E0= -.15963753E+04 EK= 0.51905E+02 SP= 0.71E+02 SK= 0.34E-02
Information: wavefunction orthogonal band 1208 0.8805
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159603809183E+04 0.34387E+00 -0.13701E+00 2420 0.843E-01 0.595E-01
RMM: 2 -0.159613801404E+04 -0.99922E-01 -0.37784E-01 2932 0.312E-01 0.125E+00
RMM: 3 -0.159622646453E+04 -0.88450E-01 -0.58176E-02 2618 0.133E-01 0.245E+00
RMM: 4 -0.159620869265E+04 0.17772E-01 -0.42120E-02 2525 0.110E-01 0.181E+00
RMM: 5 -0.159617122800E+04 0.37465E-01 -0.18788E-02 2478 0.800E-02 0.167E+00
RMM: 6 -0.159609004378E+04 0.81184E-01 -0.70610E-03 2561 0.464E-02 0.795E-01
RMM: 7 -0.159608596472E+04 0.40791E-02 -0.55246E-03 2560 0.388E-02 0.485E-01
RMM: 8 -0.159607947674E+04 0.64880E-02 -0.31295E-03 2537 0.310E-02 0.377E-01
RMM: 9 -0.159607891978E+04 0.55695E-03 -0.18000E-03 2506 0.259E-02 0.269E-01
RMM: 10 -0.159607784878E+04 0.10710E-02 -0.11218E-03 2492 0.220E-02 0.189E-01
RMM: 11 -0.159607782198E+04 0.26799E-04 -0.69123E-04 2491 0.169E-02 0.136E-01
RMM: 12 -0.159607749515E+04 0.32683E-03 -0.27749E-04 2415 0.112E-02 0.701E-02
RMM: 13 -0.159607739877E+04 0.96385E-04 -0.89466E-05 2284 0.603E-03 0.439E-02
RMM: 14 -0.159607736385E+04 0.34919E-04 -0.33336E-05 1657 0.356E-03 0.206E-02
RMM: 15 -0.159607736033E+04 0.35202E-05 -0.13171E-05 1376 0.225E-03
1535 T= 1394. E= -.14732202E+04 F= -.15960774E+04 E0= -.15960703E+04 EK= 0.51716E+02 SP= 0.71E+02 SK= 0.13E-01
Information: wavefunction orthogonal band 1209 0.8594
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159645275744E+04 -0.37539E+00 -0.13370E+00 2420 0.826E-01 0.598E-01
RMM: 2 -0.159650270669E+04 -0.49949E-01 -0.36380E-01 2931 0.309E-01 0.686E-01
RMM: 3 -0.159692540313E+04 -0.42270E+00 -0.69458E-02 2631 0.141E-01 0.395E+00
RMM: 4 -0.159661808941E+04 0.30731E+00 -0.42398E-02 2466 0.116E-01 0.207E+00
RMM: 5 -0.159649524633E+04 0.12284E+00 -0.14670E-02 2454 0.782E-02 0.477E-01
RMM: 6 -0.159652279169E+04 -0.27545E-01 -0.89015E-03 2636 0.457E-02 0.120E+00
RMM: 7 -0.159651135218E+04 0.11440E-01 -0.50733E-03 2525 0.359E-02 0.759E-01
RMM: 8 -0.159649806530E+04 0.13287E-01 -0.36218E-03 2570 0.328E-02 0.469E-01
RMM: 9 -0.159649185886E+04 0.62064E-02 -0.18099E-03 2504 0.254E-02 0.226E-01
RMM: 10 -0.159649144703E+04 0.41183E-03 -0.11552E-03 2521 0.209E-02 0.159E-01
RMM: 11 -0.159649156748E+04 -0.12045E-03 -0.70256E-04 2504 0.166E-02 0.136E-01
RMM: 12 -0.159649112912E+04 0.43836E-03 -0.32024E-04 2467 0.115E-02 0.713E-02
RMM: 13 -0.159649097781E+04 0.15131E-03 -0.10806E-04 2303 0.682E-03 0.452E-02
RMM: 14 -0.159649094491E+04 0.32907E-04 -0.38408E-05 1730 0.400E-03 0.269E-02
RMM: 15 -0.159649093921E+04 0.56983E-05 -0.16882E-05 1409 0.258E-03
1536 T= 1410. E= -.14732620E+04 F= -.15964909E+04 E0= -.15964874E+04 EK= 0.52312E+02 SP= 0.71E+02 SK= 0.29E-01
Information: wavefunction orthogonal band 1198 0.8918
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159704379718E+04 -0.55285E+00 -0.14311E+00 2420 0.861E-01 0.644E-01
RMM: 2 -0.159709459255E+04 -0.50795E-01 -0.35475E-01 2891 0.322E-01 0.725E-01
RMM: 3 -0.159760378611E+04 -0.50919E+00 -0.81709E-02 2615 0.151E-01 0.444E+00
RMM: 4 -0.159722120357E+04 0.38258E+00 -0.50490E-02 2481 0.128E-01 0.229E+00
RMM: 5 -0.159709667384E+04 0.12453E+00 -0.18994E-02 2450 0.884E-02 0.923E-01
RMM: 6 -0.159715308861E+04 -0.56415E-01 -0.11226E-02 2617 0.505E-02 0.155E+00
RMM: 7 -0.159708379429E+04 0.69294E-01 -0.57776E-03 2496 0.431E-02 0.391E-01
RMM: 8 -0.159709344350E+04 -0.96492E-02 -0.40739E-03 2546 0.351E-02 0.585E-01
RMM: 9 -0.159708222407E+04 0.11219E-01 -0.23441E-03 2522 0.272E-02 0.230E-01
RMM: 10 -0.159708186423E+04 0.35985E-03 -0.11822E-03 2469 0.222E-02 0.200E-01
RMM: 11 -0.159708158468E+04 0.27954E-03 -0.70372E-04 2464 0.176E-02 0.137E-01
RMM: 12 -0.159708143095E+04 0.15374E-03 -0.29792E-04 2415 0.117E-02 0.861E-02
RMM: 13 -0.159708131731E+04 0.11364E-03 -0.10982E-04 2305 0.697E-03 0.515E-02
RMM: 14 -0.159708129474E+04 0.22573E-04 -0.44304E-05 1788 0.407E-03 0.280E-02
RMM: 15 -0.159708128634E+04 0.83944E-05 -0.20123E-05 1488 0.267E-03
1537 T= 1433. E= -.14732905E+04 F= -.15970813E+04 E0= -.15970848E+04 EK= 0.53180E+02 SP= 0.71E+02 SK= 0.45E-01
Information: wavefunction orthogonal band 1210 0.8978
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159750119807E+04 -0.41990E+00 -0.16206E+00 2421 0.921E-01 0.673E-01
RMM: 2 -0.159757835494E+04 -0.77157E-01 -0.37519E-01 2856 0.342E-01 0.908E-01
RMM: 3 -0.159789848523E+04 -0.32013E+00 -0.78640E-02 2645 0.150E-01 0.356E+00
RMM: 4 -0.159769266360E+04 0.20582E+00 -0.54394E-02 2487 0.128E-01 0.237E+00
RMM: 5 -0.159755863565E+04 0.13403E+00 -0.20731E-02 2450 0.924E-02 0.101E+00
RMM: 6 -0.159760826535E+04 -0.49630E-01 -0.10819E-02 2557 0.536E-02 0.162E+00
RMM: 7 -0.159755409794E+04 0.54167E-01 -0.67919E-03 2529 0.434E-02 0.578E-01
RMM: 8 -0.159754565474E+04 0.84432E-02 -0.39783E-03 2517 0.364E-02 0.484E-01
RMM: 9 -0.159754157737E+04 0.40774E-02 -0.20096E-03 2479 0.283E-02 0.260E-01
RMM: 10 -0.159754162067E+04 -0.43306E-04 -0.15302E-03 2509 0.250E-02 0.232E-01
RMM: 11 -0.159754100965E+04 0.61102E-03 -0.81339E-04 2447 0.194E-02 0.121E-01
RMM: 12 -0.159754089187E+04 0.11778E-03 -0.32575E-04 2419 0.126E-02 0.807E-02
RMM: 13 -0.159754082266E+04 0.69208E-04 -0.11897E-04 2335 0.706E-03 0.481E-02
RMM: 14 -0.159754080257E+04 0.20091E-04 -0.47673E-05 1833 0.423E-03 0.314E-02
RMM: 15 -0.159754078917E+04 0.13400E-04 -0.21565E-05 1519 0.276E-03 0.192E-02
RMM: 16 -0.159754078615E+04 0.30254E-05 -0.98808E-06 1374 0.196E-03
1538 T= 1456. E= -.14732927E+04 F= -.15975408E+04 E0= -.15975523E+04 EK= 0.54006E+02 SP= 0.70E+02 SK= 0.59E-01
Information: wavefunction orthogonal band 1208 0.8926
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159792222043E+04 -0.38143E+00 -0.17422E+00 2420 0.953E-01 0.691E-01
RMM: 2 -0.159813271723E+04 -0.21050E+00 -0.43315E-01 2871 0.358E-01 0.242E+00
RMM: 3 -0.159803017070E+04 0.10255E+00 -0.73864E-02 2615 0.153E-01 0.175E+00
RMM: 4 -0.159809414496E+04 -0.63974E-01 -0.48152E-02 2571 0.114E-01 0.171E+00
RMM: 5 -0.159802072923E+04 0.73416E-01 -0.17368E-02 2451 0.777E-02 0.123E+00
RMM: 6 -0.159797833104E+04 0.42398E-01 -0.69769E-03 2578 0.438E-02 0.827E-01
RMM: 7 -0.159797936477E+04 -0.10337E-02 -0.66901E-03 2610 0.397E-02 0.566E-01
RMM: 8 -0.159797224119E+04 0.71236E-02 -0.46314E-03 2613 0.346E-02 0.462E-01
RMM: 9 -0.159796851780E+04 0.37234E-02 -0.26060E-03 2542 0.300E-02 0.269E-01
RMM: 10 -0.159796742279E+04 0.10950E-02 -0.15531E-03 2497 0.256E-02 0.164E-01
RMM: 11 -0.159796713501E+04 0.28778E-03 -0.66873E-04 2430 0.174E-02 0.116E-01
RMM: 12 -0.159796696832E+04 0.16669E-03 -0.22544E-04 2368 0.105E-02 0.650E-02
RMM: 13 -0.159796690916E+04 0.59160E-04 -0.72159E-05 2195 0.549E-03 0.348E-02
RMM: 14 -0.159796689589E+04 0.13264E-04 -0.29482E-05 1630 0.326E-03 0.223E-02
RMM: 15 -0.159796689042E+04 0.54782E-05 -0.14448E-05 1380 0.235E-03
1539 T= 1478. E= -.14732941E+04 F= -.15979669E+04 E0= -.15979827E+04 EK= 0.54845E+02 SP= 0.70E+02 SK= 0.68E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159845153686E+04 -0.48464E+00 -0.16992E+00 2420 0.934E-01 0.668E-01
RMM: 2 -0.159857346804E+04 -0.12193E+00 -0.45409E-01 2914 0.352E-01 0.166E+00
RMM: 3 -0.159864888780E+04 -0.75420E-01 -0.71359E-02 2601 0.150E-01 0.253E+00
RMM: 4 -0.159865229990E+04 -0.34121E-02 -0.55562E-02 2539 0.123E-01 0.259E+00
RMM: 5 -0.159851823937E+04 0.13406E+00 -0.20618E-02 2461 0.895E-02 0.806E-01
RMM: 6 -0.159857395190E+04 -0.55713E-01 -0.10619E-02 2591 0.507E-02 0.162E+00
RMM: 7 -0.159850479460E+04 0.69157E-01 -0.64278E-03 2527 0.423E-02 0.429E-01
RMM: 8 -0.159850574589E+04 -0.95129E-03 -0.39768E-03 2541 0.347E-02 0.495E-01
RMM: 9 -0.159849932428E+04 0.64216E-02 -0.21740E-03 2500 0.285E-02 0.221E-01
RMM: 10 -0.159849949930E+04 -0.17502E-03 -0.13947E-03 2491 0.244E-02 0.217E-01
RMM: 11 -0.159849895722E+04 0.54207E-03 -0.74813E-04 2451 0.185E-02 0.130E-01
RMM: 12 -0.159849886889E+04 0.88336E-04 -0.29332E-04 2402 0.116E-02 0.930E-02
RMM: 13 -0.159849868228E+04 0.18661E-03 -0.96444E-05 2302 0.628E-03 0.403E-02
RMM: 14 -0.159849865582E+04 0.26462E-04 -0.39409E-05 1701 0.368E-03 0.297E-02
RMM: 15 -0.159849864727E+04 0.85479E-05 -0.16514E-05 1411 0.253E-03
1540 T= 1504. E= -.14733108E+04 F= -.15984986E+04 E0= -.15985140E+04 EK= 0.55801E+02 SP= 0.69E+02 SK= 0.71E-01
Information: wavefunction orthogonal band 1203 0.8994
Information: wavefunction orthogonal band 1206 0.8853
Information: wavefunction orthogonal band 1210 0.8898
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159896384494E+04 -0.46519E+00 -0.16135E+00 2420 0.915E-01 0.705E-01
RMM: 2 -0.159903983792E+04 -0.75993E-01 -0.41251E-01 2895 0.338E-01 0.130E+00
RMM: 3 -0.159929929090E+04 -0.25945E+00 -0.75300E-02 2583 0.152E-01 0.348E+00
RMM: 4 -0.159901330753E+04 0.28598E+00 -0.24442E-02 2456 0.991E-02 0.690E-01
RMM: 5 -0.159902865086E+04 -0.15343E-01 -0.10739E-02 2590 0.620E-02 0.813E-01
RMM: 6 -0.159902306652E+04 0.55843E-02 -0.51949E-03 2634 0.346E-02 0.917E-01
RMM: 7 -0.159901948792E+04 0.35786E-02 -0.57371E-03 2633 0.389E-02 0.616E-01
RMM: 8 -0.159901434705E+04 0.51409E-02 -0.35883E-03 2591 0.321E-02 0.417E-01
RMM: 9 -0.159901465457E+04 -0.30753E-03 -0.30597E-03 2642 0.273E-02 0.425E-01
RMM: 10 -0.159900884616E+04 0.58084E-02 -0.19208E-03 2589 0.245E-02 0.254E-01
RMM: 11 -0.159900759187E+04 0.12543E-02 -0.84322E-04 2474 0.190E-02 0.155E-01
RMM: 12 -0.159900729645E+04 0.29542E-03 -0.29064E-04 2374 0.118E-02 0.792E-02
RMM: 13 -0.159900723415E+04 0.62299E-04 -0.86576E-05 2279 0.624E-03 0.382E-02
RMM: 14 -0.159900721694E+04 0.17206E-04 -0.27749E-05 1627 0.335E-03 0.218E-02
RMM: 15 -0.159900721167E+04 0.52666E-05 -0.12744E-05 1383 0.215E-03
1541 T= 1529. E= -.14733283E+04 F= -.15990072E+04 E0= -.15990200E+04 EK= 0.56736E+02 SP= 0.69E+02 SK= 0.66E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159921091919E+04 -0.20370E+00 -0.16669E+00 2420 0.929E-01 0.714E-01
RMM: 2 -0.159928627852E+04 -0.75359E-01 -0.41997E-01 2890 0.340E-01 0.122E+00
RMM: 3 -0.159961722394E+04 -0.33095E+00 -0.80227E-02 2614 0.155E-01 0.388E+00
RMM: 4 -0.159936919628E+04 0.24803E+00 -0.43817E-02 2470 0.122E-01 0.192E+00
RMM: 5 -0.159936411204E+04 0.50842E-02 -0.19469E-02 2504 0.811E-02 0.188E+00
RMM: 6 -0.159926452145E+04 0.99591E-01 -0.83024E-03 2508 0.511E-02 0.872E-01
RMM: 7 -0.159926123109E+04 0.32904E-02 -0.57212E-03 2526 0.451E-02 0.522E-01
RMM: 8 -0.159926504324E+04 -0.38121E-02 -0.42428E-03 2570 0.340E-02 0.525E-01
RMM: 9 -0.159925651001E+04 0.85332E-02 -0.26636E-03 2562 0.286E-02 0.260E-01
RMM: 10 -0.159925605338E+04 0.45663E-03 -0.13675E-03 2484 0.237E-02 0.237E-01
RMM: 11 -0.159925549234E+04 0.56105E-03 -0.82106E-04 2481 0.186E-02 0.168E-01
RMM: 12 -0.159925514176E+04 0.35057E-03 -0.32356E-04 2423 0.125E-02 0.759E-02
RMM: 13 -0.159925506176E+04 0.80005E-04 -0.10133E-04 2310 0.665E-03 0.382E-02
RMM: 14 -0.159925505461E+04 0.71451E-05 -0.42612E-05 1747 0.366E-03
1542 T= 1547. E= -.14733420E+04 F= -.15992551E+04 E0= -.15992639E+04 EK= 0.57394E+02 SP= 0.68E+02 SK= 0.56E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159905973429E+04 0.19533E+00 -0.17610E+00 2420 0.957E-01 0.756E-01
RMM: 2 -0.159918743683E+04 -0.12770E+00 -0.45900E-01 2893 0.353E-01 0.149E+00
RMM: 3 -0.159937638182E+04 -0.18894E+00 -0.81065E-02 2636 0.155E-01 0.345E+00
RMM: 4 -0.159927994559E+04 0.96436E-01 -0.65936E-02 2498 0.137E-01 0.196E+00
RMM: 5 -0.159911797594E+04 0.16197E+00 -0.22303E-02 2448 0.954E-02 0.779E-01
RMM: 6 -0.159919769579E+04 -0.79720E-01 -0.12072E-02 2548 0.556E-02 0.192E+00
RMM: 7 -0.159911385657E+04 0.83839E-01 -0.69001E-03 2525 0.442E-02 0.430E-01
RMM: 8 -0.159913344131E+04 -0.19585E-01 -0.59122E-03 2599 0.396E-02 0.751E-01
RMM: 9 -0.159910886406E+04 0.24577E-01 -0.34667E-03 2557 0.316E-02 0.274E-01
RMM: 10 -0.159910802552E+04 0.83854E-03 -0.16531E-03 2488 0.261E-02 0.225E-01
RMM: 11 -0.159910787165E+04 0.15387E-03 -0.89547E-04 2461 0.197E-02 0.185E-01
RMM: 12 -0.159910753270E+04 0.33895E-03 -0.39000E-04 2424 0.135E-02 0.966E-02
RMM: 13 -0.159910741761E+04 0.11509E-03 -0.13460E-04 2318 0.774E-03 0.513E-02
RMM: 14 -0.159910739697E+04 0.20644E-04 -0.57071E-05 1955 0.453E-03 0.304E-02
RMM: 15 -0.159910739110E+04 0.58658E-05 -0.23663E-05 1551 0.291E-03
1543 T= 1553. E= -.14733522E+04 F= -.15991074E+04 E0= -.15991104E+04 EK= 0.57618E+02 SP= 0.68E+02 SK= 0.43E-01
Information: wavefunction orthogonal band 1201 0.8961
Information: wavefunction orthogonal band 1207 0.8873
Information: wavefunction orthogonal band 1208 0.8862
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159848084123E+04 0.62656E+00 -0.17283E+00 2420 0.959E-01 0.726E-01
RMM: 2 -0.159854051328E+04 -0.59672E-01 -0.44507E-01 2894 0.351E-01 0.936E-01
RMM: 3 -0.159904546174E+04 -0.50495E+00 -0.99260E-02 2546 0.175E-01 0.483E+00
RMM: 4 -0.159885810257E+04 0.18736E+00 -0.69451E-02 2550 0.138E-01 0.323E+00
RMM: 5 -0.159854076775E+04 0.31733E+00 -0.25313E-02 2451 0.101E-01 0.818E-01
RMM: 6 -0.159867199615E+04 -0.13123E+00 -0.16328E-02 2523 0.663E-02 0.216E+00
RMM: 7 -0.159853157141E+04 0.14042E+00 -0.86015E-03 2539 0.488E-02 0.529E-01
RMM: 8 -0.159853835548E+04 -0.67841E-02 -0.54726E-03 2558 0.402E-02 0.551E-01
RMM: 9 -0.159853001489E+04 0.83406E-02 -0.33988E-03 2552 0.315E-02 0.327E-01
RMM: 10 -0.159852806061E+04 0.19543E-02 -0.15533E-03 2473 0.253E-02 0.233E-01
RMM: 11 -0.159852787100E+04 0.18962E-03 -0.10527E-03 2500 0.203E-02 0.185E-01
RMM: 12 -0.159852748676E+04 0.38424E-03 -0.47718E-04 2448 0.147E-02 0.120E-01
RMM: 13 -0.159852725343E+04 0.23333E-03 -0.18017E-04 2347 0.898E-03 0.585E-02
RMM: 14 -0.159852722929E+04 0.24137E-04 -0.69462E-05 2140 0.514E-03 0.354E-02
RMM: 15 -0.159852721299E+04 0.16299E-04 -0.27960E-05 1622 0.314E-03 0.197E-02
RMM: 16 -0.159852721275E+04 0.23907E-06 -0.10888E-05 1374 0.203E-03
1544 T= 1547. E= -.14733359E+04 F= -.15985272E+04 E0= -.15985237E+04 EK= 0.57386E+02 SP= 0.68E+02 SK= 0.33E-01
Information: wavefunction orthogonal band 1210 0.8624
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159760575835E+04 0.92145E+00 -0.17148E+00 2420 0.968E-01 0.720E-01
RMM: 2 -0.159766555329E+04 -0.59795E-01 -0.41998E-01 2885 0.349E-01 0.930E-01
RMM: 3 -0.159826172220E+04 -0.59617E+00 -0.87162E-02 2557 0.164E-01 0.493E+00
RMM: 4 -0.159779803362E+04 0.46369E+00 -0.56474E-02 2480 0.134E-01 0.235E+00
RMM: 5 -0.159766276611E+04 0.13527E+00 -0.20952E-02 2454 0.935E-02 0.685E-01
RMM: 6 -0.159771384087E+04 -0.51075E-01 -0.11540E-02 2542 0.564E-02 0.160E+00
RMM: 7 -0.159766775898E+04 0.46082E-01 -0.61967E-03 2534 0.396E-02 0.697E-01
RMM: 8 -0.159765849652E+04 0.92625E-02 -0.55555E-03 2604 0.386E-02 0.614E-01
RMM: 9 -0.159765054216E+04 0.79544E-02 -0.27596E-03 2515 0.311E-02 0.259E-01
RMM: 10 -0.159765105189E+04 -0.50973E-03 -0.20300E-03 2569 0.262E-02 0.243E-01
RMM: 11 -0.159765070969E+04 0.34220E-03 -0.14005E-03 2551 0.222E-02 0.189E-01
RMM: 12 -0.159764975077E+04 0.95892E-03 -0.57079E-04 2455 0.156E-02 0.109E-01
RMM: 13 -0.159764957848E+04 0.17229E-03 -0.17470E-04 2337 0.903E-03 0.556E-02
RMM: 14 -0.159764955104E+04 0.27445E-04 -0.58639E-05 2028 0.495E-03 0.355E-02
RMM: 15 -0.159764954690E+04 0.41340E-05 -0.25041E-05 1575 0.305E-03
1545 T= 1531. E= -.14733236E+04 F= -.15976495E+04 E0= -.15976402E+04 EK= 0.56806E+02 SP= 0.67E+02 SK= 0.25E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159667402103E+04 0.97553E+00 -0.17549E+00 2420 0.972E-01 0.714E-01
RMM: 2 -0.159697111487E+04 -0.29709E+00 -0.44693E-01 2879 0.358E-01 0.314E+00
RMM: 3 -0.159677109024E+04 0.20002E+00 -0.76510E-02 2554 0.159E-01 0.159E+00
RMM: 4 -0.159676444729E+04 0.66430E-02 -0.27362E-02 2642 0.950E-02 0.109E+00
RMM: 5 -0.159677185232E+04 -0.74050E-02 -0.11470E-02 2561 0.564E-02 0.154E+00
RMM: 6 -0.159673257201E+04 0.39280E-01 -0.81545E-03 2522 0.508E-02 0.706E-01
RMM: 7 -0.159672684126E+04 0.57308E-02 -0.52087E-03 2539 0.395E-02 0.524E-01
RMM: 8 -0.159672094089E+04 0.59004E-02 -0.28151E-03 2487 0.333E-02 0.322E-01
RMM: 9 -0.159672976895E+04 -0.88281E-02 -0.32290E-03 2644 0.293E-02 0.479E-01
RMM: 10 -0.159671995593E+04 0.98130E-02 -0.22120E-03 2601 0.253E-02 0.195E-01
RMM: 11 -0.159671947156E+04 0.48437E-03 -0.79551E-04 2465 0.181E-02 0.134E-01
RMM: 12 -0.159671915214E+04 0.31942E-03 -0.27201E-04 2377 0.108E-02 0.711E-02
RMM: 13 -0.159671903746E+04 0.11469E-03 -0.94621E-05 2305 0.602E-03 0.412E-02
RMM: 14 -0.159671901350E+04 0.23959E-04 -0.34261E-05 1696 0.357E-03 0.266E-02
RMM: 15 -0.159671901069E+04 0.28055E-05 -0.16972E-05 1435 0.244E-03
1546 T= 1514. E= -.14733025E+04 F= -.15967190E+04 E0= -.15967058E+04 EK= 0.56150E+02 SP= 0.67E+02 SK= 0.22E-01
Information: wavefunction orthogonal band 1206 0.8616
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159600098264E+04 0.71803E+00 -0.17517E+00 2420 0.966E-01 0.681E-01
RMM: 2 -0.159622221433E+04 -0.22123E+00 -0.44502E-01 2881 0.357E-01 0.280E+00
RMM: 3 -0.159612123065E+04 0.10098E+00 -0.74050E-02 2592 0.155E-01 0.177E+00
RMM: 4 -0.159623346494E+04 -0.11223E+00 -0.57555E-02 2553 0.126E-01 0.319E+00
RMM: 5 -0.159633083266E+04 -0.97368E-01 -0.37339E-02 2537 0.106E-01 0.270E+00
RMM: 6 -0.159606247663E+04 0.26836E+00 -0.13751E-02 2467 0.687E-02 0.822E-01
RMM: 7 -0.159604781329E+04 0.14663E-01 -0.76822E-03 2516 0.528E-02 0.367E-01
RMM: 8 -0.159605621005E+04 -0.83968E-02 -0.47085E-03 2548 0.376E-02 0.492E-01
RMM: 9 -0.159604917842E+04 0.70316E-02 -0.30552E-03 2541 0.292E-02 0.389E-01
RMM: 10 -0.159604650176E+04 0.26767E-02 -0.16880E-03 2500 0.258E-02 0.247E-01
RMM: 11 -0.159604616833E+04 0.33343E-03 -0.99771E-04 2503 0.199E-02 0.165E-01
RMM: 12 -0.159604575728E+04 0.41105E-03 -0.38030E-04 2426 0.130E-02 0.764E-02
RMM: 13 -0.159604563992E+04 0.11736E-03 -0.12226E-04 2317 0.723E-03 0.478E-02
RMM: 14 -0.159604562128E+04 0.18646E-04 -0.45619E-05 1793 0.401E-03 0.291E-02
RMM: 15 -0.159604561103E+04 0.10250E-04 -0.19293E-05 1479 0.263E-03 0.227E-02
RMM: 16 -0.159604560584E+04 0.51833E-05 -0.91277E-06 1373 0.188E-03
1547 T= 1502. E= -.14732780E+04 F= -.15960456E+04 E0= -.15960294E+04 EK= 0.55739E+02 SP= 0.67E+02 SK= 0.20E-01
Information: wavefunction orthogonal band 1204 0.8806
Information: wavefunction orthogonal band 1207 0.8922
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159584645461E+04 0.19916E+00 -0.16944E+00 2420 0.962E-01 0.699E-01
RMM: 2 -0.159596731912E+04 -0.12086E+00 -0.40870E-01 2884 0.345E-01 0.178E+00
RMM: 3 -0.159602335235E+04 -0.56033E-01 -0.67584E-02 2604 0.147E-01 0.241E+00
RMM: 4 -0.159601131395E+04 0.12038E-01 -0.36875E-02 2510 0.110E-01 0.238E+00
RMM: 5 -0.159599377034E+04 0.17544E-01 -0.18615E-02 2498 0.767E-02 0.181E+00
RMM: 6 -0.159590535610E+04 0.88414E-01 -0.11587E-02 2504 0.615E-02 0.720E-01
RMM: 7 -0.159589169586E+04 0.13660E-01 -0.47367E-03 2478 0.419E-02 0.432E-01
RMM: 8 -0.159589926611E+04 -0.75703E-02 -0.39330E-03 2535 0.350E-02 0.479E-01
RMM: 9 -0.159589689991E+04 0.23662E-02 -0.34091E-03 2611 0.284E-02 0.426E-01
RMM: 10 -0.159588917283E+04 0.77271E-02 -0.20720E-03 2547 0.278E-02 0.229E-01
RMM: 11 -0.159588889314E+04 0.27969E-03 -0.90630E-04 2452 0.201E-02 0.168E-01
RMM: 12 -0.159588860174E+04 0.29141E-03 -0.36771E-04 2405 0.130E-02 0.905E-02
RMM: 13 -0.159588851661E+04 0.85131E-04 -0.11391E-04 2306 0.729E-03 0.490E-02
RMM: 14 -0.159588848525E+04 0.31357E-04 -0.39247E-05 1738 0.408E-03 0.233E-02
RMM: 15 -0.159588848272E+04 0.25249E-05 -0.15241E-05 1393 0.246E-03
1548 T= 1505. E= -.14732708E+04 F= -.15958885E+04 E0= -.15958678E+04 EK= 0.55824E+02 SP= 0.67E+02 SK= 0.20E-01
Information: wavefunction orthogonal band 1208 0.8904
Information: wavefunction orthogonal band 1210 0.8801
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159629330092E+04 -0.40482E+00 -0.15675E+00 2420 0.930E-01 0.686E-01
RMM: 2 -0.159639064248E+04 -0.97342E-01 -0.36628E-01 2863 0.332E-01 0.185E+00
RMM: 3 -0.159651900635E+04 -0.12836E+00 -0.68326E-02 2563 0.149E-01 0.275E+00
RMM: 4 -0.159656457637E+04 -0.45570E-01 -0.54718E-02 2544 0.123E-01 0.310E+00
RMM: 5 -0.159657302977E+04 -0.84534E-02 -0.31055E-02 2510 0.101E-01 0.277E+00
RMM: 6 -0.159633885835E+04 0.23417E+00 -0.11268E-02 2456 0.642E-02 0.618E-01
RMM: 7 -0.159633914576E+04 -0.28742E-03 -0.63102E-03 2494 0.493E-02 0.587E-01
RMM: 8 -0.159634004670E+04 -0.90093E-03 -0.49214E-03 2550 0.372E-02 0.502E-01
RMM: 9 -0.159633377320E+04 0.62735E-02 -0.32407E-03 2563 0.305E-02 0.283E-01
RMM: 10 -0.159633238594E+04 0.13873E-02 -0.17176E-03 2496 0.256E-02 0.202E-01
RMM: 11 -0.159633155605E+04 0.82989E-03 -0.90122E-04 2465 0.191E-02 0.154E-01
RMM: 12 -0.159633114106E+04 0.41499E-03 -0.36579E-04 2421 0.130E-02 0.930E-02
RMM: 13 -0.159633101582E+04 0.12524E-03 -0.13293E-04 2317 0.772E-03 0.555E-02
RMM: 14 -0.159633099424E+04 0.21581E-04 -0.52916E-05 1914 0.456E-03 0.373E-02
RMM: 15 -0.159633097786E+04 0.16375E-04 -0.24018E-05 1573 0.291E-03 0.260E-02
RMM: 16 -0.159633097041E+04 0.74563E-05 -0.10350E-05 1373 0.201E-03
1549 T= 1523. E= -.14732822E+04 F= -.15963310E+04 E0= -.15963021E+04 EK= 0.56488E+02 SP= 0.67E+02 SK= 0.18E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159718830645E+04 -0.85733E+00 -0.15057E+00 2420 0.897E-01 0.683E-01
RMM: 2 -0.159731565904E+04 -0.12735E+00 -0.37162E-01 2863 0.328E-01 0.198E+00
RMM: 3 -0.159734893917E+04 -0.33280E-01 -0.63365E-02 2612 0.141E-01 0.232E+00
RMM: 4 -0.159733930896E+04 0.96302E-02 -0.35125E-02 2476 0.110E-01 0.284E+00
RMM: 5 -0.159734016617E+04 -0.85721E-03 -0.19328E-02 2497 0.819E-02 0.173E+00
RMM: 6 -0.159723613681E+04 0.10403E+00 -0.78568E-03 2483 0.523E-02 0.479E-01
RMM: 7 -0.159723654102E+04 -0.40421E-03 -0.54393E-03 2547 0.406E-02 0.520E-01
RMM: 8 -0.159723586928E+04 0.67174E-03 -0.42310E-03 2573 0.335E-02 0.532E-01
RMM: 9 -0.159722833478E+04 0.75345E-02 -0.30084E-03 2578 0.302E-02 0.298E-01
RMM: 10 -0.159722681851E+04 0.15163E-02 -0.14189E-03 2486 0.241E-02 0.167E-01
RMM: 11 -0.159722669739E+04 0.12112E-03 -0.62581E-04 2431 0.170E-02 0.124E-01
RMM: 12 -0.159722654305E+04 0.15435E-03 -0.24933E-04 2371 0.107E-02 0.758E-02
RMM: 13 -0.159722645825E+04 0.84798E-04 -0.79323E-05 2254 0.594E-03 0.385E-02
RMM: 14 -0.159722644302E+04 0.15231E-04 -0.30427E-05 1651 0.327E-03 0.239E-02
RMM: 15 -0.159722643837E+04 0.46514E-05 -0.12131E-05 1374 0.219E-03
1550 T= 1552. E= -.14733079E+04 F= -.15972264E+04 E0= -.15971853E+04 EK= 0.57572E+02 SP= 0.66E+02 SK= 0.13E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159818962551E+04 -0.96318E+00 -0.16029E+00 2420 0.930E-01 0.702E-01
RMM: 2 -0.159827784532E+04 -0.88220E-01 -0.37922E-01 2850 0.337E-01 0.135E+00
RMM: 3 -0.159851852919E+04 -0.24068E+00 -0.71149E-02 2616 0.148E-01 0.355E+00
RMM: 4 -0.159838269261E+04 0.13584E+00 -0.42959E-02 2471 0.120E-01 0.249E+00
RMM: 5 -0.159838321047E+04 -0.51786E-03 -0.21633E-02 2503 0.852E-02 0.220E+00
RMM: 6 -0.159823736585E+04 0.14584E+00 -0.10060E-02 2485 0.589E-02 0.534E-01
RMM: 7 -0.159824074684E+04 -0.33810E-02 -0.62202E-03 2546 0.441E-02 0.539E-01
RMM: 8 -0.159823540706E+04 0.53398E-02 -0.35454E-03 2515 0.315E-02 0.497E-01
RMM: 9 -0.159823052455E+04 0.48825E-02 -0.19346E-03 2499 0.266E-02 0.236E-01
RMM: 10 -0.159823015541E+04 0.36914E-03 -0.14560E-03 2537 0.223E-02 0.225E-01
RMM: 11 -0.159822956717E+04 0.58824E-03 -0.95986E-04 2515 0.197E-02 0.141E-01
RMM: 12 -0.159822923564E+04 0.33153E-03 -0.41229E-04 2435 0.138E-02 0.842E-02
RMM: 13 -0.159822917746E+04 0.58180E-04 -0.14413E-04 2323 0.792E-03 0.580E-02
RMM: 14 -0.159822913166E+04 0.45797E-04 -0.59794E-05 2010 0.473E-03 0.350E-02
RMM: 15 -0.159822911995E+04 0.11711E-04 -0.26667E-05 1583 0.311E-03 0.241E-02
RMM: 16 -0.159822911547E+04 0.44747E-05 -0.11201E-05 1375 0.208E-03
1551 T= 1583. E= -.14733434E+04 F= -.15982291E+04 E0= -.15981741E+04 EK= 0.58709E+02 SP= 0.66E+02 SK= 0.56E-02
Information: wavefunction orthogonal band 1210 0.8781
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159890473688E+04 -0.67562E+00 -0.17838E+00 2420 0.993E-01 0.782E-01
RMM: 2 -0.159895982517E+04 -0.55088E-01 -0.40192E-01 2857 0.353E-01 0.786E-01
RMM: 3 -0.160014177007E+04 -0.11819E+01 -0.10839E-01 2570 0.176E-01 0.682E+00
RMM: 4 -0.159907517489E+04 0.10666E+01 -0.67726E-02 2466 0.154E-01 0.235E+00
RMM: 5 -0.159903536227E+04 0.39813E-01 -0.26344E-02 2468 0.104E-01 0.188E+00
RMM: 6 -0.159896879586E+04 0.66566E-01 -0.11282E-02 2562 0.562E-02 0.917E-01
RMM: 7 -0.159895355811E+04 0.15238E-01 -0.67340E-03 2521 0.464E-02 0.474E-01
RMM: 8 -0.159897010667E+04 -0.16549E-01 -0.57207E-03 2600 0.361E-02 0.733E-01
RMM: 9 -0.159894863135E+04 0.21475E-01 -0.34149E-03 2550 0.324E-02 0.326E-01
RMM: 10 -0.159894754478E+04 0.10866E-02 -0.19868E-03 2527 0.263E-02 0.221E-01
RMM: 11 -0.159894798981E+04 -0.44503E-03 -0.13048E-03 2509 0.222E-02 0.197E-01
RMM: 12 -0.159894710211E+04 0.88770E-03 -0.73759E-04 2490 0.167E-02 0.117E-01
RMM: 13 -0.159894680144E+04 0.30067E-03 -0.25446E-04 2409 0.106E-02 0.685E-02
RMM: 14 -0.159894669280E+04 0.10864E-03 -0.95691E-05 2298 0.622E-03 0.430E-02
RMM: 15 -0.159894667651E+04 0.16293E-04 -0.39972E-05 1770 0.372E-03 0.269E-02
RMM: 16 -0.159894666255E+04 0.13960E-04 -0.14939E-05 1410 0.239E-03 0.182E-02
RMM: 17 -0.159894666053E+04 0.20144E-05 -0.76802E-06 1371 0.170E-03
1552 T= 1604. E= -.14733537E+04 F= -.15989467E+04 E0= -.15988808E+04 EK= 0.59508E+02 SP= 0.66E+02 SK= 0.55E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159921691119E+04 -0.27025E+00 -0.19018E+00 2420 0.102E+00 0.810E-01
RMM: 2 -0.159926765127E+04 -0.50740E-01 -0.44819E-01 2875 0.366E-01 0.649E-01
RMM: 3 -0.160082094285E+04 -0.15533E+01 -0.14100E-01 2565 0.196E-01 0.720E+00
RMM: 4 -0.159942152171E+04 0.13994E+01 -0.74874E-02 2469 0.162E-01 0.240E+00
RMM: 5 -0.159942164933E+04 -0.12762E-03 -0.35273E-02 2540 0.106E-01 0.244E+00
RMM: 6 -0.159928129453E+04 0.14035E+00 -0.12699E-02 2484 0.637E-02 0.921E-01
RMM: 7 -0.159927255106E+04 0.87435E-02 -0.79941E-03 2526 0.521E-02 0.559E-01
RMM: 8 -0.159927862296E+04 -0.60719E-02 -0.56205E-03 2570 0.389E-02 0.644E-01
RMM: 9 -0.159926814372E+04 0.10479E-01 -0.33447E-03 2551 0.306E-02 0.368E-01
RMM: 10 -0.159926506187E+04 0.30819E-02 -0.20017E-03 2510 0.270E-02 0.217E-01
RMM: 11 -0.159926506205E+04 -0.18344E-06 -0.12169E-03 2485 0.225E-02 0.207E-01
RMM: 12 -0.159926452154E+04 0.54051E-03 -0.61120E-04 2470 0.163E-02 0.117E-01
RMM: 13 -0.159926428964E+04 0.23190E-03 -0.20703E-04 2373 0.969E-03 0.741E-02
RMM: 14 -0.159926418153E+04 0.10811E-03 -0.80636E-05 2228 0.554E-03 0.426E-02
RMM: 15 -0.159926417707E+04 0.44592E-05 -0.33561E-05 1708 0.340E-03
1553 T= 1613. E= -.14733410E+04 F= -.15992642E+04 E0= -.15991932E+04 EK= 0.59828E+02 SP= 0.66E+02 SK= 0.13E-02
Information: wavefunction orthogonal band 1205 0.8917
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159932867119E+04 -0.64490E-01 -0.19015E+00 2421 0.102E+00 0.821E-01
RMM: 2 -0.159939618712E+04 -0.67516E-01 -0.43795E-01 2877 0.364E-01 0.787E-01
RMM: 3 -0.160028897794E+04 -0.89279E+00 -0.11151E-01 2560 0.177E-01 0.526E+00
RMM: 4 -0.159962883320E+04 0.66014E+00 -0.78244E-02 2495 0.158E-01 0.303E+00
RMM: 5 -0.159944846773E+04 0.18037E+00 -0.32989E-02 2471 0.113E-01 0.170E+00
RMM: 6 -0.159942778800E+04 0.20680E-01 -0.14764E-02 2617 0.616E-02 0.151E+00
RMM: 7 -0.159938184865E+04 0.45939E-01 -0.87816E-03 2509 0.540E-02 0.433E-01
RMM: 8 -0.159939606186E+04 -0.14213E-01 -0.67248E-03 2573 0.416E-02 0.795E-01
RMM: 9 -0.159937602295E+04 0.20039E-01 -0.35726E-03 2517 0.347E-02 0.306E-01
RMM: 10 -0.159937551620E+04 0.50675E-03 -0.20000E-03 2506 0.276E-02 0.220E-01
RMM: 11 -0.159937531016E+04 0.20604E-03 -0.11158E-03 2465 0.224E-02 0.169E-01
RMM: 12 -0.159937503097E+04 0.27919E-03 -0.54503E-04 2452 0.155E-02 0.130E-01
RMM: 13 -0.159937479311E+04 0.23786E-03 -0.17904E-04 2330 0.946E-03 0.467E-02
RMM: 14 -0.159937478324E+04 0.98673E-05 -0.61632E-05 2042 0.478E-03
1554 T= 1613. E= -.14733212E+04 F= -.15993748E+04 E0= -.15993065E+04 EK= 0.59839E+02 SP= 0.66E+02 SK= 0.97E-02
Information: wavefunction orthogonal band 1207 0.8816
Information: wavefunction orthogonal band 1210 0.8520
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159959316067E+04 -0.21837E+00 -0.17835E+00 2420 0.100E+00 0.741E-01
RMM: 2 -0.159965169912E+04 -0.58538E-01 -0.39966E-01 2874 0.351E-01 0.118E+00
RMM: 3 -0.160017027499E+04 -0.51858E+00 -0.82847E-02 2551 0.163E-01 0.470E+00
RMM: 4 -0.159974607561E+04 0.42420E+00 -0.47910E-02 2521 0.125E-01 0.194E+00
RMM: 5 -0.159990970307E+04 -0.16363E+00 -0.29607E-02 2520 0.964E-02 0.327E+00
RMM: 6 -0.159965267096E+04 0.25703E+00 -0.16109E-02 2508 0.726E-02 0.699E-01
RMM: 7 -0.159964546267E+04 0.72083E-02 -0.69575E-03 2489 0.508E-02 0.552E-01
RMM: 8 -0.159966598232E+04 -0.20520E-01 -0.78982E-03 2642 0.426E-02 0.878E-01
RMM: 9 -0.159963675993E+04 0.29222E-01 -0.47685E-03 2580 0.372E-02 0.280E-01
RMM: 10 -0.159963736790E+04 -0.60796E-03 -0.22425E-03 2515 0.281E-02 0.274E-01
RMM: 11 -0.159963571403E+04 0.16539E-02 -0.15184E-03 2522 0.229E-02 0.187E-01
RMM: 12 -0.159963489357E+04 0.82047E-03 -0.61554E-04 2448 0.167E-02 0.112E-01
RMM: 13 -0.159963471000E+04 0.18357E-03 -0.19935E-04 2334 0.969E-03 0.607E-02
RMM: 14 -0.159963466415E+04 0.45848E-04 -0.64789E-05 2124 0.523E-03 0.334E-02
RMM: 15 -0.159963466241E+04 0.17447E-05 -0.25288E-05 1559 0.296E-03
1555 T= 1614. E= -.14733100E+04 F= -.15996347E+04 E0= -.15995757E+04 EK= 0.59878E+02 SP= 0.66E+02 SK= 0.26E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160022214056E+04 -0.58748E+00 -0.16048E+00 2420 0.938E-01 0.646E-01
RMM: 2 -0.160027012434E+04 -0.47984E-01 -0.38377E-01 2876 0.334E-01 0.911E-01
RMM: 3 -0.160068946796E+04 -0.41934E+00 -0.77002E-02 2548 0.157E-01 0.413E+00
RMM: 4 -0.160036041887E+04 0.32905E+00 -0.42503E-02 2467 0.118E-01 0.168E+00
RMM: 5 -0.160027094768E+04 0.89471E-01 -0.15537E-02 2470 0.798E-02 0.656E-01
RMM: 6 -0.160028107859E+04 -0.10131E-01 -0.72491E-03 2581 0.466E-02 0.749E-01
RMM: 7 -0.160029194576E+04 -0.10867E-01 -0.39087E-03 2576 0.304E-02 0.109E+00
RMM: 8 -0.160027515259E+04 0.16793E-01 -0.55786E-03 2723 0.364E-02 0.670E-01
RMM: 9 -0.160026357524E+04 0.11577E-01 -0.31671E-03 2591 0.326E-02 0.286E-01
RMM: 10 -0.160026281012E+04 0.76512E-03 -0.18234E-03 2534 0.265E-02 0.207E-01
RMM: 11 -0.160026358139E+04 -0.77128E-03 -0.10304E-03 2502 0.200E-02 0.192E-01
RMM: 12 -0.160026219955E+04 0.13818E-02 -0.49533E-04 2471 0.141E-02 0.910E-02
RMM: 13 -0.160026205372E+04 0.14583E-03 -0.13020E-04 2323 0.788E-03 0.443E-02
RMM: 14 -0.160026201919E+04 0.34531E-04 -0.44089E-05 1801 0.401E-03 0.305E-02
RMM: 15 -0.160026201662E+04 0.25720E-05 -0.15589E-05 1403 0.251E-03
1556 T= 1621. E= -.14733271E+04 F= -.16002620E+04 E0= -.16002152E+04 EK= 0.60144E+02 SP= 0.67E+02 SK= 0.51E-01
Information: wavefunction orthogonal band 1209 0.8841
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160105891398E+04 -0.79689E+00 -0.15468E+00 2420 0.922E-01 0.667E-01
RMM: 2 -0.160117061246E+04 -0.11170E+00 -0.37214E-01 2866 0.327E-01 0.154E+00
RMM: 3 -0.160124695158E+04 -0.76339E-01 -0.66375E-02 2608 0.144E-01 0.250E+00
RMM: 4 -0.160122706633E+04 0.19885E-01 -0.43410E-02 2536 0.114E-01 0.175E+00
RMM: 5 -0.160111863163E+04 0.10843E+00 -0.17222E-02 2454 0.793E-02 0.918E-01
RMM: 6 -0.160120058311E+04 -0.81951E-01 -0.11179E-02 2588 0.520E-02 0.202E+00
RMM: 7 -0.160110066871E+04 0.99914E-01 -0.70070E-03 2521 0.478E-02 0.436E-01
RMM: 8 -0.160111758934E+04 -0.16921E-01 -0.67298E-03 2646 0.411E-02 0.705E-01
RMM: 9 -0.160109850218E+04 0.19087E-01 -0.35994E-03 2558 0.330E-02 0.281E-01
RMM: 10 -0.160109750526E+04 0.99692E-03 -0.15472E-03 2471 0.258E-02 0.176E-01
RMM: 11 -0.160109740564E+04 0.99621E-04 -0.72626E-04 2440 0.179E-02 0.146E-01
RMM: 12 -0.160109717419E+04 0.23145E-03 -0.26472E-04 2391 0.114E-02 0.661E-02
RMM: 13 -0.160109709494E+04 0.79254E-04 -0.10712E-04 2388 0.616E-03 0.430E-02
RMM: 14 -0.160109707289E+04 0.22050E-04 -0.35538E-05 1682 0.366E-03 0.224E-02
RMM: 15 -0.160109706618E+04 0.67138E-05 -0.14207E-05 1404 0.229E-03
1557 T= 1630. E= -.14733532E+04 F= -.16010971E+04 E0= -.16010622E+04 EK= 0.60486E+02 SP= 0.67E+02 SK= 0.88E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160170710656E+04 -0.61003E+00 -0.16830E+00 2420 0.964E-01 0.762E-01
RMM: 2 -0.160179216088E+04 -0.85054E-01 -0.41044E-01 2867 0.337E-01 0.128E+00
RMM: 3 -0.160211454073E+04 -0.32238E+00 -0.81289E-02 2592 0.157E-01 0.376E+00
RMM: 4 -0.160196862619E+04 0.14591E+00 -0.43104E-02 2467 0.122E-01 0.249E+00
RMM: 5 -0.160185594937E+04 0.11268E+00 -0.20450E-02 2491 0.822E-02 0.220E+00
RMM: 6 -0.160176020597E+04 0.95743E-01 -0.12952E-02 2517 0.655E-02 0.641E-01
RMM: 7 -0.160176137594E+04 -0.11700E-02 -0.57469E-03 2496 0.453E-02 0.555E-01
RMM: 8 -0.160175998137E+04 0.13946E-02 -0.44820E-03 2557 0.346E-02 0.537E-01
RMM: 9 -0.160175192827E+04 0.80531E-02 -0.27112E-03 2542 0.296E-02 0.290E-01
RMM: 10 -0.160175140714E+04 0.52113E-03 -0.17399E-03 2504 0.266E-02 0.233E-01
RMM: 11 -0.160175058516E+04 0.82198E-03 -0.85617E-04 2439 0.197E-02 0.131E-01
RMM: 12 -0.160175042536E+04 0.15980E-03 -0.31456E-04 2421 0.118E-02 0.879E-02
RMM: 13 -0.160175025968E+04 0.16568E-03 -0.11464E-04 2349 0.677E-03 0.456E-02
RMM: 14 -0.160175023245E+04 0.27227E-04 -0.43360E-05 1787 0.397E-03 0.253E-02
RMM: 15 -0.160175023160E+04 0.85468E-06 -0.22078E-05 1514 0.269E-03
1558 T= 1631. E= -.14733881E+04 F= -.16017502E+04 E0= -.16017255E+04 EK= 0.60506E+02 SP= 0.68E+02 SK= 0.14E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160169340937E+04 0.56823E-01 -0.17637E+00 2420 0.978E-01 0.794E-01
RMM: 2 -0.160174390097E+04 -0.50492E-01 -0.45402E-01 2897 0.347E-01 0.658E-01
RMM: 3 -0.160307963185E+04 -0.13357E+01 -0.13413E-01 2528 0.197E-01 0.743E+00
RMM: 4 -0.160179708078E+04 0.12826E+01 -0.64117E-02 2457 0.154E-01 0.146E+00
RMM: 5 -0.160177903920E+04 0.18042E-01 -0.21642E-02 2507 0.940E-02 0.136E+00
RMM: 6 -0.160179212270E+04 -0.13084E-01 -0.11301E-02 2641 0.505E-02 0.119E+00
RMM: 7 -0.160174772081E+04 0.44402E-01 -0.71675E-03 2526 0.470E-02 0.507E-01
RMM: 8 -0.160176048296E+04 -0.12762E-01 -0.49307E-03 2571 0.365E-02 0.603E-01
RMM: 9 -0.160174256841E+04 0.17915E-01 -0.25985E-03 2526 0.274E-02 0.269E-01
RMM: 10 -0.160174268345E+04 -0.11504E-03 -0.19323E-03 2566 0.258E-02 0.256E-01
RMM: 11 -0.160174241574E+04 0.26771E-03 -0.13885E-03 2563 0.218E-02 0.194E-01
RMM: 12 -0.160174143558E+04 0.98016E-03 -0.66904E-04 2485 0.163E-02 0.108E-01
RMM: 13 -0.160174122554E+04 0.21005E-03 -0.20448E-04 2372 0.978E-03 0.624E-02
RMM: 14 -0.160174119039E+04 0.35142E-04 -0.62955E-05 2103 0.524E-03 0.363E-02
RMM: 15 -0.160174118532E+04 0.50707E-05 -0.26335E-05 1593 0.315E-03
1559 T= 1611. E= -.14734004E+04 F= -.16017412E+04 E0= -.16017244E+04 EK= 0.59762E+02 SP= 0.68E+02 SK= 0.19E+00
Information: wavefunction orthogonal band 1206 0.8850
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160078630316E+04 0.95489E+00 -0.17179E+00 2421 0.968E-01 0.836E-01
RMM: 2 -0.160087676446E+04 -0.90461E-01 -0.42033E-01 2884 0.345E-01 0.133E+00
RMM: 3 -0.160132449394E+04 -0.44773E+00 -0.92328E-02 2546 0.168E-01 0.425E+00
RMM: 4 -0.160092911374E+04 0.39538E+00 -0.43468E-02 2455 0.126E-01 0.173E+00
RMM: 5 -0.160093703561E+04 -0.79219E-02 -0.19360E-02 2578 0.773E-02 0.203E+00
RMM: 6 -0.160084666093E+04 0.90375E-01 -0.10614E-02 2511 0.557E-02 0.740E-01
RMM: 7 -0.160083372542E+04 0.12936E-01 -0.57181E-03 2508 0.451E-02 0.427E-01
RMM: 8 -0.160083808914E+04 -0.43637E-02 -0.37077E-03 2528 0.339E-02 0.491E-01
RMM: 9 -0.160083399916E+04 0.40900E-02 -0.26200E-03 2559 0.271E-02 0.389E-01
RMM: 10 -0.160083090075E+04 0.30984E-02 -0.16955E-03 2533 0.250E-02 0.228E-01
RMM: 11 -0.160083101794E+04 -0.11719E-03 -0.11240E-03 2500 0.219E-02 0.194E-01
RMM: 12 -0.160083041481E+04 0.60313E-03 -0.50911E-04 2441 0.154E-02 0.948E-02
RMM: 13 -0.160083032055E+04 0.94259E-04 -0.15597E-04 2325 0.856E-03 0.546E-02
RMM: 14 -0.160083027362E+04 0.46931E-04 -0.58102E-05 2026 0.445E-03 0.356E-02
RMM: 15 -0.160083025787E+04 0.15749E-04 -0.26315E-05 1609 0.302E-03 0.249E-02
RMM: 16 -0.160083025213E+04 0.57464E-05 -0.12318E-05 1378 0.219E-03
1560 T= 1565. E= -.14733756E+04 F= -.16008303E+04 E0= -.16008195E+04 EK= 0.58060E+02 SP= 0.69E+02 SK= 0.23E+00
Information: wavefunction orthogonal band 1210 0.8898
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159925637947E+04 0.15739E+01 -0.17726E+00 2420 0.981E-01 0.792E-01
RMM: 2 -0.159942048157E+04 -0.16410E+00 -0.43579E-01 2878 0.354E-01 0.200E+00
RMM: 3 -0.159953785881E+04 -0.11738E+00 -0.82455E-02 2554 0.162E-01 0.300E+00
RMM: 4 -0.159967244393E+04 -0.13459E+00 -0.82051E-02 2633 0.135E-01 0.254E+00
RMM: 5 -0.159975342771E+04 -0.80984E-01 -0.47148E-02 2546 0.109E-01 0.492E+00
RMM: 6 -0.159931112585E+04 0.44230E+00 -0.32914E-02 2550 0.101E-01 0.775E-01
RMM: 7 -0.159931549256E+04 -0.43667E-02 -0.12404E-02 2562 0.638E-02 0.574E-01
RMM: 8 -0.159931150420E+04 0.39884E-02 -0.65770E-03 2505 0.426E-02 0.687E-01
RMM: 9 -0.159930162112E+04 0.98831E-02 -0.32592E-03 2473 0.351E-02 0.280E-01
RMM: 10 -0.159930238948E+04 -0.76835E-03 -0.21231E-03 2498 0.277E-02 0.269E-01
RMM: 11 -0.159930189099E+04 0.49848E-03 -0.12115E-03 2495 0.217E-02 0.183E-01
RMM: 12 -0.159930090340E+04 0.98759E-03 -0.58513E-04 2466 0.159E-02 0.112E-01
RMM: 13 -0.159930074981E+04 0.15360E-03 -0.22844E-04 2411 0.102E-02 0.645E-02
RMM: 14 -0.159930066698E+04 0.82830E-04 -0.88351E-05 2288 0.596E-03 0.434E-02
RMM: 15 -0.159930064917E+04 0.17806E-04 -0.37154E-05 1700 0.374E-03 0.259E-02
RMM: 16 -0.159930064314E+04 0.60351E-05 -0.20101E-05 1486 0.260E-03
1561 T= 1503. E= -.14733166E+04 F= -.15993006E+04 E0= -.15992943E+04 EK= 0.55740E+02 SP= 0.70E+02 SK= 0.25E+00
Information: wavefunction orthogonal band 1209 0.8784
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159784187823E+04 0.14588E+01 -0.17718E+00 2420 0.996E-01 0.757E-01
RMM: 2 -0.159832463191E+04 -0.48275E+00 -0.44019E-01 2849 0.358E-01 0.404E+00
RMM: 3 -0.159792364206E+04 0.40099E+00 -0.84850E-02 2555 0.166E-01 0.138E+00
RMM: 4 -0.159898347688E+04 -0.10598E+01 -0.91661E-02 2575 0.145E-01 0.570E+00
RMM: 5 -0.159795054171E+04 0.10329E+01 -0.49857E-02 2517 0.122E-01 0.167E+00
RMM: 6 -0.159789840245E+04 0.52139E-01 -0.20115E-02 2506 0.824E-02 0.670E-01
RMM: 7 -0.159789752549E+04 0.87696E-03 -0.85915E-03 2502 0.531E-02 0.693E-01
RMM: 8 -0.159789738679E+04 0.13870E-03 -0.74018E-03 2598 0.424E-02 0.623E-01
RMM: 9 -0.159788726906E+04 0.10118E-01 -0.38459E-03 2532 0.346E-02 0.304E-01
RMM: 10 -0.159788598443E+04 0.12846E-02 -0.20536E-03 2495 0.275E-02 0.225E-01
RMM: 11 -0.159788574326E+04 0.24117E-03 -0.12417E-03 2521 0.208E-02 0.170E-01
RMM: 12 -0.159788494994E+04 0.79332E-03 -0.48079E-04 2460 0.137E-02 0.113E-01
RMM: 13 -0.159788475920E+04 0.19073E-03 -0.20184E-04 2393 0.906E-03 0.645E-02
RMM: 14 -0.159788466146E+04 0.97746E-04 -0.70772E-05 2136 0.542E-03 0.359E-02
RMM: 15 -0.159788464009E+04 0.21368E-04 -0.31287E-05 1640 0.329E-03 0.257E-02
RMM: 16 -0.159788463414E+04 0.59442E-05 -0.14149E-05 1383 0.231E-03
1562 T= 1444. E= -.14732688E+04 F= -.15978846E+04 E0= -.15978803E+04 EK= 0.53553E+02 SP= 0.71E+02 SK= 0.24E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159709817161E+04 0.78647E+00 -0.15619E+00 2420 0.937E-01 0.680E-01
RMM: 2 -0.159720966604E+04 -0.11149E+00 -0.38287E-01 2892 0.330E-01 0.174E+00
RMM: 3 -0.159734183832E+04 -0.13217E+00 -0.68748E-02 2603 0.147E-01 0.283E+00
RMM: 4 -0.159733401317E+04 0.78252E-02 -0.58325E-02 2512 0.125E-01 0.328E+00
RMM: 5 -0.159737186173E+04 -0.37849E-01 -0.36202E-02 2534 0.106E-01 0.238E+00
RMM: 6 -0.159716758015E+04 0.20428E+00 -0.13942E-02 2470 0.673E-02 0.958E-01
RMM: 7 -0.159713881469E+04 0.28765E-01 -0.77065E-03 2514 0.509E-02 0.354E-01
RMM: 8 -0.159713905904E+04 -0.24436E-03 -0.43385E-03 2580 0.345E-02 0.316E-01
RMM: 9 -0.159714074158E+04 -0.16825E-02 -0.24141E-03 2502 0.290E-02 0.330E-01
RMM: 10 -0.159714244390E+04 -0.17023E-02 -0.20550E-03 2599 0.224E-02 0.367E-01
RMM: 11 -0.159713774331E+04 0.47006E-02 -0.13541E-03 2561 0.209E-02 0.172E-01
RMM: 12 -0.159713735635E+04 0.38696E-03 -0.52571E-04 2468 0.145E-02 0.109E-01
RMM: 13 -0.159713731958E+04 0.36762E-04 -0.21328E-04 2361 0.929E-03 0.728E-02
RMM: 14 -0.159713716092E+04 0.15866E-03 -0.80595E-05 2239 0.560E-03 0.411E-02
RMM: 15 -0.159713713005E+04 0.30876E-04 -0.29452E-05 1637 0.334E-03 0.277E-02
RMM: 16 -0.159713712240E+04 0.76476E-05 -0.13412E-05 1386 0.225E-03
1563 T= 1403. E= -.14732755E+04 F= -.15971371E+04 E0= -.15971330E+04 EK= 0.52057E+02 SP= 0.72E+02 SK= 0.20E+00
Information: wavefunction orthogonal band 1210 0.8905
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159692223000E+04 0.21490E+00 -0.14045E+00 2420 0.883E-01 0.693E-01
RMM: 2 -0.159698154348E+04 -0.59313E-01 -0.33543E-01 2884 0.313E-01 0.794E-01
RMM: 3 -0.159747353578E+04 -0.49199E+00 -0.79990E-02 2587 0.150E-01 0.412E+00
RMM: 4 -0.159714379322E+04 0.32974E+00 -0.57777E-02 2496 0.133E-01 0.245E+00
RMM: 5 -0.159710151309E+04 0.42280E-01 -0.27115E-02 2475 0.985E-02 0.247E+00
RMM: 6 -0.159698182447E+04 0.11969E+00 -0.12631E-02 2545 0.610E-02 0.959E-01
RMM: 7 -0.159696223417E+04 0.19590E-01 -0.61579E-03 2488 0.475E-02 0.417E-01
RMM: 8 -0.159696866583E+04 -0.64317E-02 -0.49717E-03 2592 0.344E-02 0.568E-01
RMM: 9 -0.159695739195E+04 0.11274E-01 -0.25264E-03 2513 0.292E-02 0.271E-01
RMM: 10 -0.159695719578E+04 0.19617E-03 -0.13127E-03 2487 0.229E-02 0.189E-01
RMM: 11 -0.159695754431E+04 -0.34853E-03 -0.86726E-04 2496 0.184E-02 0.165E-01
RMM: 12 -0.159695697486E+04 0.56945E-03 -0.50287E-04 2503 0.133E-02 0.102E-01
RMM: 13 -0.159695669526E+04 0.27960E-03 -0.16982E-04 2364 0.872E-03 0.524E-02
RMM: 14 -0.159695664118E+04 0.54076E-04 -0.58609E-05 1987 0.476E-03 0.346E-02
RMM: 15 -0.159695662894E+04 0.12241E-04 -0.22861E-05 1556 0.293E-03 0.205E-02
RMM: 16 -0.159695662603E+04 0.29070E-05 -0.10595E-05 1372 0.200E-03
1564 T= 1380. E= -.14733058E+04 F= -.15969566E+04 E0= -.15969516E+04 EK= 0.51203E+02 SP= 0.72E+02 SK= 0.15E+00
Information: wavefunction orthogonal band 1204 0.8994
Information: wavefunction orthogonal band 1207 0.8977
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159692523941E+04 0.31390E-01 -0.15301E+00 2420 0.924E-01 0.715E-01
RMM: 2 -0.159702998669E+04 -0.10475E+00 -0.31726E-01 2834 0.325E-01 0.165E+00
RMM: 3 -0.159713946617E+04 -0.10948E+00 -0.67533E-02 2616 0.143E-01 0.274E+00
RMM: 4 -0.159747490003E+04 -0.33543E+00 -0.58189E-02 2600 0.117E-01 0.322E+00
RMM: 5 -0.159705571513E+04 0.41918E+00 -0.29395E-02 2511 0.930E-02 0.233E+00
RMM: 6 -0.159696746914E+04 0.88246E-01 -0.18604E-02 2561 0.745E-02 0.637E-01
RMM: 7 -0.159696032278E+04 0.71464E-02 -0.74102E-03 2519 0.487E-02 0.408E-01
RMM: 8 -0.159696361888E+04 -0.32961E-02 -0.42267E-03 2523 0.359E-02 0.478E-01
RMM: 9 -0.159696301732E+04 0.60156E-03 -0.31597E-03 2558 0.301E-02 0.405E-01
RMM: 10 -0.159696032532E+04 0.26920E-02 -0.21908E-03 2588 0.247E-02 0.267E-01
RMM: 11 -0.159695856303E+04 0.17623E-02 -0.13644E-03 2560 0.210E-02 0.191E-01
RMM: 12 -0.159695764205E+04 0.92099E-03 -0.58806E-04 2473 0.152E-02 0.102E-01
RMM: 13 -0.159695738313E+04 0.25891E-03 -0.19050E-04 2386 0.910E-03 0.689E-02
RMM: 14 -0.159695730881E+04 0.74326E-04 -0.62706E-05 2090 0.528E-03 0.334E-02
RMM: 15 -0.159695730089E+04 0.79209E-05 -0.27013E-05 1597 0.322E-03
1565 T= 1366. E= -.14733065E+04 F= -.15969573E+04 E0= -.15969522E+04 EK= 0.50669E+02 SP= 0.73E+02 SK= 0.99E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159703204873E+04 -0.74740E-01 -0.15529E+00 2420 0.936E-01 0.724E-01
RMM: 2 -0.159707918424E+04 -0.47136E-01 -0.31064E-01 2832 0.328E-01 0.923E-01
RMM: 3 -0.159768705339E+04 -0.60787E+00 -0.84092E-02 2569 0.158E-01 0.493E+00
RMM: 4 -0.159727838265E+04 0.40867E+00 -0.66155E-02 2508 0.138E-01 0.266E+00
RMM: 5 -0.159713962641E+04 0.13876E+00 -0.22993E-02 2461 0.945E-02 0.160E+00
RMM: 6 -0.159709142089E+04 0.48206E-01 -0.10050E-02 2509 0.538E-02 0.108E+00
RMM: 7 -0.159707070113E+04 0.20720E-01 -0.86535E-03 2594 0.477E-02 0.422E-01
RMM: 8 -0.159708279657E+04 -0.12095E-01 -0.66112E-03 2626 0.389E-02 0.716E-01
RMM: 9 -0.159706542143E+04 0.17375E-01 -0.35129E-03 2535 0.334E-02 0.350E-01
RMM: 10 -0.159706623987E+04 -0.81843E-03 -0.25424E-03 2589 0.288E-02 0.313E-01
RMM: 11 -0.159706461560E+04 0.16243E-02 -0.16192E-03 2556 0.234E-02 0.216E-01
RMM: 12 -0.159706377886E+04 0.83673E-03 -0.68863E-04 2455 0.171E-02 0.108E-01
RMM: 13 -0.159706354280E+04 0.23606E-03 -0.22507E-04 2392 0.102E-02 0.672E-02
RMM: 14 -0.159706349695E+04 0.45856E-04 -0.71250E-05 2193 0.564E-03 0.365E-02
RMM: 15 -0.159706348146E+04 0.15486E-04 -0.29858E-05 1634 0.322E-03 0.265E-02
RMM: 16 -0.159706347747E+04 0.39876E-05 -0.13519E-05 1392 0.229E-03
1566 T= 1358. E= -.14733023E+04 F= -.15970635E+04 E0= -.15970595E+04 EK= 0.50361E+02 SP= 0.73E+02 SK= 0.57E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159730577560E+04 -0.24229E+00 -0.14261E+00 2420 0.897E-01 0.651E-01
RMM: 2 -0.159737133579E+04 -0.65560E-01 -0.30881E-01 2850 0.317E-01 0.123E+00
RMM: 3 -0.159763864873E+04 -0.26731E+00 -0.66865E-02 2600 0.142E-01 0.358E+00
RMM: 4 -0.159744385331E+04 0.19480E+00 -0.29050E-02 2482 0.101E-01 0.147E+00
RMM: 5 -0.159739084760E+04 0.53006E-01 -0.13655E-02 2556 0.649E-02 0.174E+00
RMM: 6 -0.159734519704E+04 0.45651E-01 -0.80778E-03 2494 0.508E-02 0.507E-01
RMM: 7 -0.159734399443E+04 0.12026E-02 -0.42344E-03 2535 0.366E-02 0.442E-01
RMM: 8 -0.159734913161E+04 -0.51372E-02 -0.40404E-03 2624 0.303E-02 0.534E-01
RMM: 9 -0.159733967312E+04 0.94585E-02 -0.23604E-03 2560 0.265E-02 0.326E-01
RMM: 10 -0.159733966603E+04 0.70885E-05 -0.17360E-03 2585 0.244E-02 0.258E-01
RMM: 11 -0.159733907245E+04 0.59358E-03 -0.11661E-03 2553 0.201E-02 0.199E-01
RMM: 12 -0.159733811947E+04 0.95298E-03 -0.49844E-04 2466 0.139E-02 0.922E-02
RMM: 13 -0.159733795929E+04 0.16018E-03 -0.14093E-04 2353 0.817E-03 0.494E-02
RMM: 14 -0.159733793606E+04 0.23228E-04 -0.47897E-05 1881 0.441E-03 0.347E-02
RMM: 15 -0.159733792836E+04 0.76963E-05 -0.23629E-05 1537 0.295E-03
1567 T= 1356. E= -.14733196E+04 F= -.15973379E+04 E0= -.15973345E+04 EK= 0.50320E+02 SP= 0.74E+02 SK= 0.25E-01
Information: wavefunction orthogonal band 1210 0.8870
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159759098808E+04 -0.25305E+00 -0.13380E+00 2421 0.873E-01 0.711E-01
RMM: 2 -0.159772997773E+04 -0.13899E+00 -0.31010E-01 2854 0.309E-01 0.221E+00
RMM: 3 -0.159774735888E+04 -0.17381E-01 -0.60106E-02 2584 0.138E-01 0.227E+00
RMM: 4 -0.159782692456E+04 -0.79566E-01 -0.49414E-02 2517 0.120E-01 0.351E+00
RMM: 5 -0.159778773532E+04 0.39189E-01 -0.28769E-02 2520 0.940E-02 0.185E+00
RMM: 6 -0.159763664601E+04 0.15109E+00 -0.11034E-02 2486 0.609E-02 0.629E-01
RMM: 7 -0.159763001618E+04 0.66298E-02 -0.64267E-03 2539 0.443E-02 0.473E-01
RMM: 8 -0.159763175056E+04 -0.17344E-02 -0.42576E-03 2559 0.329E-02 0.510E-01
RMM: 9 -0.159762352580E+04 0.82248E-02 -0.22918E-03 2510 0.286E-02 0.256E-01
RMM: 10 -0.159762385146E+04 -0.32565E-03 -0.12906E-03 2502 0.225E-02 0.219E-01
RMM: 11 -0.159762328310E+04 0.56835E-03 -0.80952E-04 2498 0.171E-02 0.171E-01
RMM: 12 -0.159762256137E+04 0.72173E-03 -0.37954E-04 2448 0.126E-02 0.818E-02
RMM: 13 -0.159762243270E+04 0.12867E-03 -0.11824E-04 2310 0.740E-03 0.501E-02
RMM: 14 -0.159762240417E+04 0.28533E-04 -0.44951E-05 1769 0.412E-03 0.307E-02
RMM: 15 -0.159762239476E+04 0.94064E-05 -0.16902E-05 1426 0.261E-03
1568 T= 1359. E= -.14733355E+04 F= -.15976224E+04 E0= -.15976176E+04 EK= 0.50409E+02 SP= 0.74E+02 SK= 0.65E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159764012288E+04 -0.17719E-01 -0.13579E+00 2420 0.870E-01 0.723E-01
RMM: 2 -0.159769672458E+04 -0.56602E-01 -0.31444E-01 2877 0.310E-01 0.968E-01
RMM: 3 -0.159820803815E+04 -0.51131E+00 -0.75592E-02 2571 0.148E-01 0.442E+00
RMM: 4 -0.159787607586E+04 0.33196E+00 -0.50811E-02 2471 0.131E-01 0.219E+00
RMM: 5 -0.159787508238E+04 0.99348E-03 -0.27402E-02 2517 0.922E-02 0.285E+00
RMM: 6 -0.159768409510E+04 0.19099E+00 -0.16151E-02 2509 0.711E-02 0.832E-01
RMM: 7 -0.159767716164E+04 0.69335E-02 -0.60363E-03 2481 0.496E-02 0.419E-01
RMM: 8 -0.159768595875E+04 -0.87971E-02 -0.46121E-03 2558 0.339E-02 0.609E-01
RMM: 9 -0.159767369991E+04 0.12259E-01 -0.28824E-03 2537 0.299E-02 0.278E-01
RMM: 10 -0.159767392117E+04 -0.22126E-03 -0.16515E-03 2551 0.232E-02 0.212E-01
RMM: 11 -0.159767313860E+04 0.78257E-03 -0.10265E-03 2534 0.184E-02 0.192E-01
RMM: 12 -0.159767227642E+04 0.86217E-03 -0.47674E-04 2455 0.143E-02 0.956E-02
RMM: 13 -0.159767217850E+04 0.97926E-04 -0.16362E-04 2329 0.876E-03 0.540E-02
RMM: 14 -0.159767214916E+04 0.29343E-04 -0.62417E-05 2075 0.487E-03 0.367E-02
RMM: 15 -0.159767212599E+04 0.23164E-04 -0.24040E-05 1554 0.298E-03 0.188E-02
RMM: 16 -0.159767212256E+04 0.34348E-05 -0.98165E-06 1374 0.198E-03
1569 T= 1358. E= -.14733378E+04 F= -.15976721E+04 E0= -.15976655E+04 EK= 0.50394E+02 SP= 0.74E+02 SK= 0.67E-05
Information: wavefunction orthogonal band 1208 0.8894
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159740622623E+04 0.26590E+00 -0.14056E+00 2420 0.875E-01 0.670E-01
RMM: 2 -0.159752394005E+04 -0.11771E+00 -0.32622E-01 2847 0.318E-01 0.178E+00
RMM: 3 -0.159756853323E+04 -0.44593E-01 -0.59757E-02 2619 0.136E-01 0.237E+00
RMM: 4 -0.159762587590E+04 -0.57343E-01 -0.41871E-02 2472 0.117E-01 0.300E+00
RMM: 5 -0.159759783476E+04 0.28041E-01 -0.25808E-02 2518 0.887E-02 0.214E+00
RMM: 6 -0.159744956473E+04 0.14827E+00 -0.12114E-02 2485 0.647E-02 0.566E-01
RMM: 7 -0.159744477970E+04 0.47850E-02 -0.44703E-03 2458 0.431E-02 0.448E-01
RMM: 8 -0.159745177293E+04 -0.69932E-02 -0.46813E-03 2591 0.331E-02 0.565E-01
RMM: 9 -0.159744130448E+04 0.10468E-01 -0.32583E-03 2593 0.304E-02 0.303E-01
RMM: 10 -0.159743931741E+04 0.19871E-02 -0.14483E-03 2492 0.242E-02 0.152E-01
RMM: 11 -0.159743937348E+04 -0.56068E-04 -0.70563E-04 2435 0.177E-02 0.116E-01
RMM: 12 -0.159743934190E+04 0.31585E-04 -0.34762E-04 2464 0.115E-02 0.904E-02
RMM: 13 -0.159743905049E+04 0.29141E-03 -0.10900E-04 2319 0.682E-03 0.424E-02
RMM: 14 -0.159743900840E+04 0.42083E-04 -0.37428E-05 1711 0.385E-03 0.250E-02
RMM: 15 -0.159743900521E+04 0.31951E-05 -0.15324E-05 1412 0.245E-03
1570 T= 1354. E= -.14733192E+04 F= -.15974390E+04 E0= -.15974310E+04 EK= 0.50234E+02 SP= 0.74E+02 SK= 0.59E-02
Information: wavefunction orthogonal band 1210 0.8949
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159714912808E+04 0.28988E+00 -0.13784E+00 2420 0.863E-01 0.634E-01
RMM: 2 -0.159742409637E+04 -0.27497E+00 -0.32668E-01 2838 0.321E-01 0.293E+00
RMM: 3 -0.159721573004E+04 0.20837E+00 -0.60921E-02 2573 0.141E-01 0.135E+00
RMM: 4 -0.159790269152E+04 -0.68696E+00 -0.64555E-02 2563 0.124E-01 0.502E+00
RMM: 5 -0.159724505229E+04 0.65764E+00 -0.33802E-02 2512 0.103E-01 0.145E+00
RMM: 6 -0.159718932096E+04 0.55731E-01 -0.14835E-02 2498 0.719E-02 0.551E-01
RMM: 7 -0.159719626833E+04 -0.69474E-02 -0.68941E-03 2524 0.449E-02 0.678E-01
RMM: 8 -0.159718932830E+04 0.69400E-02 -0.53213E-03 2581 0.373E-02 0.404E-01
RMM: 9 -0.159718420993E+04 0.51184E-02 -0.29251E-03 2567 0.283E-02 0.256E-01
RMM: 10 -0.159718202405E+04 0.21859E-02 -0.14288E-03 2492 0.225E-02 0.176E-01
RMM: 11 -0.159718168121E+04 0.34284E-03 -0.74277E-04 2458 0.174E-02 0.129E-01
RMM: 12 -0.159718139690E+04 0.28431E-03 -0.31444E-04 2428 0.114E-02 0.914E-02
RMM: 13 -0.159718119770E+04 0.19921E-03 -0.10658E-04 2302 0.705E-03 0.343E-02
RMM: 14 -0.159718118666E+04 0.11035E-04 -0.38170E-05 1715 0.377E-03 0.290E-02
RMM: 15 -0.159718117588E+04 0.10784E-04 -0.15724E-05 1399 0.246E-03 0.175E-02
RMM: 16 -0.159718117147E+04 0.44092E-05 -0.79155E-06 1371 0.176E-03
1571 T= 1352. E= -.14732985E+04 F= -.15971812E+04 E0= -.15971726E+04 EK= 0.50172E+02 SP= 0.74E+02 SK= 0.25E-01
Information: wavefunction orthogonal band 1203 0.8931
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159721186175E+04 -0.30686E-01 -0.12966E+00 2420 0.824E-01 0.573E-01
RMM: 2 -0.159729022031E+04 -0.78359E-01 -0.31101E-01 2869 0.308E-01 0.124E+00
RMM: 3 -0.159736505415E+04 -0.74834E-01 -0.55338E-02 2642 0.129E-01 0.225E+00
RMM: 4 -0.159747212464E+04 -0.10707E+00 -0.34473E-02 2535 0.996E-02 0.230E+00
RMM: 5 -0.159734022595E+04 0.13190E+00 -0.18025E-02 2494 0.744E-02 0.218E+00
RMM: 6 -0.159724885028E+04 0.91376E-01 -0.11086E-02 2513 0.607E-02 0.452E-01
RMM: 7 -0.159725108390E+04 -0.22336E-02 -0.47356E-03 2507 0.400E-02 0.558E-01
RMM: 8 -0.159725078049E+04 0.30341E-03 -0.36021E-03 2553 0.319E-02 0.416E-01
RMM: 9 -0.159724526368E+04 0.55168E-02 -0.20236E-03 2533 0.251E-02 0.238E-01
RMM: 10 -0.159724454985E+04 0.71384E-03 -0.11701E-03 2492 0.213E-02 0.176E-01
RMM: 11 -0.159724418114E+04 0.36871E-03 -0.64707E-04 2466 0.165E-02 0.133E-01
RMM: 12 -0.159724387151E+04 0.30963E-03 -0.25896E-04 2422 0.105E-02 0.655E-02
RMM: 13 -0.159724377731E+04 0.94204E-04 -0.87233E-05 2267 0.601E-03 0.436E-02
RMM: 14 -0.159724374376E+04 0.33545E-04 -0.32605E-05 1665 0.354E-03 0.259E-02
RMM: 15 -0.159724373651E+04 0.72463E-05 -0.13461E-05 1375 0.231E-03
1572 T= 1363. E= -.14732835E+04 F= -.15972437E+04 E0= -.15972366E+04 EK= 0.50548E+02 SP= 0.73E+02 SK= 0.56E-01
Information: wavefunction orthogonal band 1209 0.8944
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159784355873E+04 -0.59981E+00 -0.12861E+00 2420 0.830E-01 0.601E-01
RMM: 2 -0.159790274863E+04 -0.59190E-01 -0.29986E-01 2874 0.302E-01 0.123E+00
RMM: 3 -0.159805244298E+04 -0.14969E+00 -0.56383E-02 2599 0.132E-01 0.271E+00
RMM: 4 -0.159800716677E+04 0.45276E-01 -0.29482E-02 2544 0.940E-02 0.168E+00
RMM: 5 -0.159792276451E+04 0.84402E-01 -0.13001E-02 2538 0.636E-02 0.160E+00
RMM: 6 -0.159788169675E+04 0.41068E-01 -0.90554E-03 2530 0.523E-02 0.520E-01
RMM: 7 -0.159787629368E+04 0.54031E-02 -0.36823E-03 2464 0.373E-02 0.391E-01
RMM: 8 -0.159788494053E+04 -0.86468E-02 -0.35131E-03 2614 0.304E-02 0.480E-01
RMM: 9 -0.159787762107E+04 0.73195E-02 -0.28052E-03 2628 0.264E-02 0.345E-01
RMM: 10 -0.159787433413E+04 0.32869E-02 -0.15685E-03 2542 0.238E-02 0.173E-01
RMM: 11 -0.159787465016E+04 -0.31603E-03 -0.90745E-04 2506 0.180E-02 0.150E-01
RMM: 12 -0.159787391399E+04 0.73617E-03 -0.37048E-04 2455 0.121E-02 0.784E-02
RMM: 13 -0.159787375316E+04 0.16083E-03 -0.10100E-04 2304 0.694E-03 0.382E-02
RMM: 14 -0.159787373196E+04 0.21197E-04 -0.32251E-05 1674 0.355E-03 0.264E-02
RMM: 15 -0.159787372194E+04 0.10021E-04 -0.11815E-05 1378 0.218E-03 0.179E-02
RMM: 16 -0.159787371967E+04 0.22697E-05 -0.65013E-06 1373 0.161E-03
1573 T= 1391. E= -.14732824E+04 F= -.15978737E+04 E0= -.15978706E+04 EK= 0.51597E+02 SP= 0.73E+02 SK= 0.93E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159903421897E+04 -0.11605E+01 -0.13091E+00 2420 0.843E-01 0.663E-01
RMM: 2 -0.159908104908E+04 -0.46830E-01 -0.31346E-01 2892 0.301E-01 0.688E-01
RMM: 3 -0.159962335703E+04 -0.54231E+00 -0.79455E-02 2599 0.148E-01 0.455E+00
RMM: 4 -0.159919046490E+04 0.43289E+00 -0.49526E-02 2475 0.127E-01 0.161E+00
RMM: 5 -0.159922125548E+04 -0.30791E-01 -0.25526E-02 2502 0.912E-02 0.247E+00
RMM: 6 -0.159908811218E+04 0.13314E+00 -0.11982E-02 2509 0.606E-02 0.106E+00
RMM: 7 -0.159907107511E+04 0.17037E-01 -0.63423E-03 2499 0.487E-02 0.356E-01
RMM: 8 -0.159907810758E+04 -0.70325E-02 -0.42850E-03 2548 0.328E-02 0.604E-01
RMM: 9 -0.159906649463E+04 0.11613E-01 -0.24320E-03 2512 0.294E-02 0.259E-01
RMM: 10 -0.159906666755E+04 -0.17292E-03 -0.16950E-03 2553 0.237E-02 0.232E-01
RMM: 11 -0.159906599907E+04 0.66848E-03 -0.10359E-03 2496 0.202E-02 0.173E-01
RMM: 12 -0.159906553875E+04 0.46032E-03 -0.47055E-04 2430 0.145E-02 0.813E-02
RMM: 13 -0.159906540838E+04 0.13037E-03 -0.14334E-04 2347 0.825E-03 0.446E-02
RMM: 14 -0.159906538695E+04 0.21430E-04 -0.51997E-05 1898 0.435E-03 0.260E-02
RMM: 15 -0.159906538173E+04 0.52236E-05 -0.21620E-05 1521 0.275E-03
1574 T= 1436. E= -.14733140E+04 F= -.15990654E+04 E0= -.15990675E+04 EK= 0.53281E+02 SP= 0.72E+02 SK= 0.12E+00
Information: wavefunction orthogonal band 1207 0.8812
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160039651950E+04 -0.13311E+01 -0.12483E+00 2420 0.816E-01 0.652E-01
RMM: 2 -0.160044094589E+04 -0.44426E-01 -0.31651E-01 2906 0.296E-01 0.100E+00
RMM: 3 -0.160080287371E+04 -0.36193E+00 -0.67569E-02 2532 0.145E-01 0.412E+00
RMM: 4 -0.160056166428E+04 0.24121E+00 -0.41731E-02 2497 0.112E-01 0.147E+00
RMM: 5 -0.160048814093E+04 0.73523E-01 -0.16380E-02 2516 0.768E-02 0.155E+00
RMM: 6 -0.160045206254E+04 0.36078E-01 -0.79051E-03 2546 0.476E-02 0.967E-01
RMM: 7 -0.160043200838E+04 0.20054E-01 -0.48756E-03 2518 0.408E-02 0.343E-01
RMM: 8 -0.160044264272E+04 -0.10634E-01 -0.40857E-03 2600 0.316E-02 0.559E-01
RMM: 9 -0.160042974879E+04 0.12894E-01 -0.25691E-03 2577 0.271E-02 0.247E-01
RMM: 10 -0.160042924299E+04 0.50580E-03 -0.14552E-03 2550 0.222E-02 0.185E-01
RMM: 11 -0.160042911563E+04 0.12736E-03 -0.87089E-04 2500 0.185E-02 0.185E-01
RMM: 12 -0.160042855948E+04 0.55615E-03 -0.44352E-04 2462 0.139E-02 0.102E-01
RMM: 13 -0.160042843509E+04 0.12439E-03 -0.14192E-04 2315 0.828E-03 0.444E-02
RMM: 14 -0.160042841230E+04 0.22794E-04 -0.44770E-05 1783 0.414E-03 0.267E-02
RMM: 15 -0.160042840375E+04 0.85427E-05 -0.15813E-05 1395 0.249E-03
1575 T= 1488. E= -.14733576E+04 F= -.16004284E+04 E0= -.16004332E+04 EK= 0.55198E+02 SP= 0.72E+02 SK= 0.14E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160135700001E+04 -0.92859E+00 -0.12999E+00 2420 0.823E-01 0.642E-01
RMM: 2 -0.160141530797E+04 -0.58308E-01 -0.33412E-01 2901 0.302E-01 0.103E+00
RMM: 3 -0.160169480259E+04 -0.27949E+00 -0.63976E-02 2588 0.139E-01 0.355E+00
RMM: 4 -0.160146365056E+04 0.23115E+00 -0.31174E-02 2462 0.106E-01 0.149E+00
RMM: 5 -0.160147325542E+04 -0.96049E-02 -0.15185E-02 2540 0.694E-02 0.183E+00
RMM: 6 -0.160140375629E+04 0.69499E-01 -0.83423E-03 2556 0.488E-02 0.629E-01
RMM: 7 -0.160139329836E+04 0.10458E-01 -0.36988E-03 2488 0.365E-02 0.371E-01
RMM: 8 -0.160140205889E+04 -0.87605E-02 -0.31890E-03 2579 0.290E-02 0.480E-01
RMM: 9 -0.160139189025E+04 0.10169E-01 -0.19440E-03 2557 0.236E-02 0.225E-01
RMM: 10 -0.160139148530E+04 0.40495E-03 -0.12275E-03 2521 0.214E-02 0.186E-01
RMM: 11 -0.160139153342E+04 -0.48122E-04 -0.79668E-04 2509 0.175E-02 0.173E-01
RMM: 12 -0.160139092593E+04 0.60749E-03 -0.34563E-04 2453 0.122E-02 0.791E-02
RMM: 13 -0.160139078993E+04 0.13601E-03 -0.10130E-04 2311 0.687E-03 0.357E-02
RMM: 14 -0.160139077807E+04 0.11855E-04 -0.34742E-05 1671 0.362E-03 0.233E-02
RMM: 15 -0.160139077517E+04 0.29014E-05 -0.13601E-05 1381 0.229E-03
1576 T= 1530. E= -.14733928E+04 F= -.16013908E+04 E0= -.16013926E+04 EK= 0.56754E+02 SP= 0.71E+02 SK= 0.14E+00
Information: wavefunction orthogonal band 1210 0.8985
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160147322981E+04 -0.82452E-01 -0.13443E+00 2420 0.828E-01 0.638E-01
RMM: 2 -0.160156334931E+04 -0.90119E-01 -0.34393E-01 2897 0.311E-01 0.146E+00
RMM: 3 -0.160166766124E+04 -0.10431E+00 -0.61367E-02 2628 0.136E-01 0.256E+00
RMM: 4 -0.160169547128E+04 -0.27810E-01 -0.31366E-02 2535 0.985E-02 0.198E+00
RMM: 5 -0.160155461103E+04 0.14086E+00 -0.13317E-02 2486 0.664E-02 0.175E+00
RMM: 6 -0.160151223486E+04 0.42376E-01 -0.82430E-03 2518 0.519E-02 0.372E-01
RMM: 7 -0.160150974441E+04 0.24905E-02 -0.32023E-03 2467 0.357E-02 0.344E-01
RMM: 8 -0.160150915407E+04 0.59034E-03 -0.16321E-03 2469 0.252E-02 0.237E-01
RMM: 9 -0.160150906615E+04 0.87923E-04 -0.11198E-03 2492 0.211E-02 0.231E-01
RMM: 10 -0.160151011203E+04 -0.10459E-02 -0.10088E-03 2566 0.187E-02 0.224E-01
RMM: 11 -0.160150991415E+04 0.19788E-03 -0.78180E-04 2599 0.145E-02 0.189E-01
RMM: 12 -0.160150860365E+04 0.13105E-02 -0.30393E-04 2429 0.103E-02 0.693E-02
RMM: 13 -0.160150846220E+04 0.14146E-03 -0.81166E-05 2247 0.582E-03 0.346E-02
RMM: 14 -0.160150844154E+04 0.20659E-04 -0.37538E-05 1686 0.333E-03 0.249E-02
RMM: 15 -0.160150842947E+04 0.12064E-04 -0.13073E-05 1378 0.227E-03 0.149E-02
RMM: 16 -0.160150842920E+04 0.27490E-06 -0.70058E-06 1370 0.164E-03
1577 T= 1549. E= -.14733982E+04 F= -.16015084E+04 E0= -.16015024E+04 EK= 0.57479E+02 SP= 0.71E+02 SK= 0.12E+00
Information: wavefunction orthogonal band 1208 0.8789
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160068999601E+04 0.81843E+00 -0.13349E+00 2420 0.815E-01 0.581E-01
RMM: 2 -0.160072864530E+04 -0.38649E-01 -0.34087E-01 2894 0.313E-01 0.629E-01
RMM: 3 -0.160126558431E+04 -0.53694E+00 -0.74244E-02 2594 0.147E-01 0.469E+00
RMM: 4 -0.160077154442E+04 0.49404E+00 -0.30433E-02 2457 0.106E-01 0.153E+00
RMM: 5 -0.160075343287E+04 0.18112E-01 -0.12602E-02 2599 0.647E-02 0.105E+00
RMM: 6 -0.160073885582E+04 0.14577E-01 -0.76550E-03 2572 0.455E-02 0.502E-01
RMM: 7 -0.160073196653E+04 0.68893E-02 -0.39868E-03 2509 0.338E-02 0.468E-01
RMM: 8 -0.160072803769E+04 0.39288E-02 -0.19229E-03 2469 0.269E-02 0.309E-01
RMM: 9 -0.160072952985E+04 -0.14922E-02 -0.16756E-03 2564 0.214E-02 0.356E-01
RMM: 10 -0.160072656922E+04 0.29606E-02 -0.13346E-03 2595 0.197E-02 0.186E-01
RMM: 11 -0.160072611275E+04 0.45647E-03 -0.85344E-04 2571 0.168E-02 0.151E-01
RMM: 12 -0.160072548328E+04 0.62947E-03 -0.35327E-04 2462 0.118E-02 0.802E-02
RMM: 13 -0.160072533881E+04 0.14447E-03 -0.10545E-04 2306 0.692E-03 0.470E-02
RMM: 14 -0.160072530116E+04 0.37644E-04 -0.35841E-05 1705 0.382E-03 0.236E-02
RMM: 15 -0.160072529901E+04 0.21526E-05 -0.14525E-05 1386 0.239E-03
1578 T= 1544. E= -.14733720E+04 F= -.16007253E+04 E0= -.16007113E+04 EK= 0.57291E+02 SP= 0.70E+02 SK= 0.10E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159933963962E+04 0.13857E+01 -0.13490E+00 2420 0.819E-01 0.561E-01
RMM: 2 -0.159952784191E+04 -0.18820E+00 -0.35550E-01 2876 0.321E-01 0.235E+00
RMM: 3 -0.159941234045E+04 0.11550E+00 -0.58913E-02 2655 0.134E-01 0.132E+00
RMM: 4 -0.159945791108E+04 -0.45571E-01 -0.37447E-02 2610 0.990E-02 0.168E+00
RMM: 5 -0.159942903486E+04 0.28876E-01 -0.15839E-02 2482 0.719E-02 0.155E+00
RMM: 6 -0.159941016058E+04 0.18874E-01 -0.88638E-03 2536 0.485E-02 0.101E+00
RMM: 7 -0.159937752425E+04 0.32636E-01 -0.52763E-03 2524 0.418E-02 0.342E-01
RMM: 8 -0.159938982160E+04 -0.12297E-01 -0.47883E-03 2635 0.332E-02 0.620E-01
RMM: 9 -0.159937563730E+04 0.14184E-01 -0.28262E-03 2577 0.295E-02 0.205E-01
RMM: 10 -0.159937513893E+04 0.49837E-03 -0.11609E-03 2462 0.223E-02 0.160E-01
RMM: 11 -0.159937499654E+04 0.14240E-03 -0.58454E-04 2469 0.152E-02 0.109E-01
RMM: 12 -0.159937477945E+04 0.21709E-03 -0.21380E-04 2401 0.938E-03 0.638E-02
RMM: 13 -0.159937466607E+04 0.11338E-03 -0.89516E-05 2273 0.558E-03 0.300E-02
RMM: 14 -0.159937465067E+04 0.15398E-04 -0.25092E-05 1589 0.299E-03 0.218E-02
RMM: 15 -0.159937464483E+04 0.58414E-05 -0.95757E-06 1373 0.190E-03
1579 T= 1523. E= -.14733259E+04 F= -.15993746E+04 E0= -.15993564E+04 EK= 0.56509E+02 SP= 0.69E+02 SK= 0.91E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159797607069E+04 0.13986E+01 -0.13683E+00 2420 0.826E-01 0.564E-01
RMM: 2 -0.159821981965E+04 -0.24375E+00 -0.37730E-01 2879 0.322E-01 0.278E+00
RMM: 3 -0.159803496900E+04 0.18485E+00 -0.61564E-02 2620 0.139E-01 0.107E+00
RMM: 4 -0.159839113881E+04 -0.35617E+00 -0.47142E-02 2619 0.107E-01 0.315E+00
RMM: 5 -0.159806458586E+04 0.32655E+00 -0.22096E-02 2496 0.817E-02 0.168E+00
RMM: 6 -0.159801902307E+04 0.45563E-01 -0.12524E-02 2540 0.626E-02 0.469E-01
RMM: 7 -0.159801604584E+04 0.29772E-02 -0.41540E-03 2479 0.393E-02 0.382E-01
RMM: 8 -0.159802920792E+04 -0.13162E-01 -0.55733E-03 2672 0.352E-02 0.598E-01
RMM: 9 -0.159801493240E+04 0.14276E-01 -0.30424E-03 2577 0.298E-02 0.260E-01
RMM: 10 -0.159801366312E+04 0.12693E-02 -0.11810E-03 2464 0.221E-02 0.178E-01
RMM: 11 -0.159801346115E+04 0.20196E-03 -0.62331E-04 2453 0.162E-02 0.110E-01
RMM: 12 -0.159801334430E+04 0.11685E-03 -0.24355E-04 2362 0.103E-02 0.578E-02
RMM: 13 -0.159801328449E+04 0.59810E-04 -0.73595E-05 2148 0.551E-03 0.297E-02
RMM: 14 -0.159801327168E+04 0.12815E-04 -0.35703E-05 1681 0.306E-03 0.206E-02
RMM: 15 -0.159801326681E+04 0.48674E-05 -0.10725E-05 1373 0.199E-03
1580 T= 1501. E= -.14732787E+04 F= -.15980133E+04 E0= -.15979959E+04 EK= 0.55689E+02 SP= 0.69E+02 SK= 0.87E-01
Information: wavefunction orthogonal band 1204 0.8987
Information: wavefunction orthogonal band 1205 0.8753
Information: wavefunction orthogonal band 1210 0.8644
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159715343854E+04 0.85983E+00 -0.12715E+00 2420 0.807E-01 0.573E-01
RMM: 2 -0.159740262107E+04 -0.24918E+00 -0.34664E-01 2889 0.308E-01 0.288E+00
RMM: 3 -0.159721007876E+04 0.19254E+00 -0.58754E-02 2605 0.137E-01 0.108E+00
RMM: 4 -0.159755534923E+04 -0.34527E+00 -0.42242E-02 2565 0.107E-01 0.364E+00
RMM: 5 -0.159721105614E+04 0.34429E+00 -0.20628E-02 2494 0.801E-02 0.110E+00
RMM: 6 -0.159719862030E+04 0.12436E-01 -0.95497E-03 2524 0.583E-02 0.508E-01
RMM: 7 -0.159719238856E+04 0.62317E-02 -0.45239E-03 2571 0.349E-02 0.386E-01
RMM: 8 -0.159720468988E+04 -0.12301E-01 -0.49801E-03 2667 0.341E-02 0.601E-01
RMM: 9 -0.159718906872E+04 0.15621E-01 -0.28524E-03 2576 0.285E-02 0.224E-01
RMM: 10 -0.159718829874E+04 0.76998E-03 -0.11160E-03 2473 0.209E-02 0.157E-01
RMM: 11 -0.159718832102E+04 -0.22273E-04 -0.66462E-04 2495 0.151E-02 0.118E-01
RMM: 12 -0.159718775210E+04 0.56892E-03 -0.24682E-04 2427 0.100E-02 0.616E-02
RMM: 13 -0.159718765917E+04 0.92925E-04 -0.73326E-05 2203 0.575E-03 0.295E-02
RMM: 14 -0.159718764940E+04 0.97773E-05 -0.26913E-05 1608 0.298E-03
1581 T= 1492. E= -.14732627E+04 F= -.15971876E+04 E0= -.15971747E+04 EK= 0.55368E+02 SP= 0.68E+02 SK= 0.88E-01
Information: wavefunction orthogonal band 1207 0.8993
Information: wavefunction orthogonal band 1208 0.8956
Information: wavefunction orthogonal band 1209 0.8905
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159708460336E+04 0.10306E+00 -0.11467E+00 2420 0.781E-01 0.564E-01
RMM: 2 -0.159745811090E+04 -0.37351E+00 -0.30411E-01 2866 0.293E-01 0.340E+00
RMM: 3 -0.159713615510E+04 0.32196E+00 -0.58511E-02 2558 0.138E-01 0.112E+00
RMM: 4 -0.159736216957E+04 -0.22601E+00 -0.53629E-02 2649 0.107E-01 0.205E+00
RMM: 5 -0.159734554104E+04 0.16629E-01 -0.33014E-02 2545 0.900E-02 0.338E+00
RMM: 6 -0.159711747107E+04 0.22807E+00 -0.18008E-02 2524 0.772E-02 0.453E-01
RMM: 7 -0.159711698183E+04 0.48925E-03 -0.81918E-03 2614 0.464E-02 0.333E-01
RMM: 8 -0.159712704199E+04 -0.10060E-01 -0.45560E-03 2526 0.343E-02 0.583E-01
RMM: 9 -0.159711373346E+04 0.13309E-01 -0.20788E-03 2481 0.273E-02 0.220E-01
RMM: 10 -0.159711335423E+04 0.37924E-03 -0.10607E-03 2467 0.210E-02 0.146E-01
RMM: 11 -0.159711330770E+04 0.46528E-04 -0.51860E-04 2437 0.149E-02 0.110E-01
RMM: 12 -0.159711314134E+04 0.16637E-03 -0.22924E-04 2428 0.991E-03 0.600E-02
RMM: 13 -0.159711306009E+04 0.81244E-04 -0.81608E-05 2235 0.566E-03 0.370E-02
RMM: 14 -0.159711303169E+04 0.28398E-04 -0.35552E-05 1697 0.359E-03 0.221E-02
RMM: 15 -0.159711302525E+04 0.64398E-05 -0.14767E-05 1383 0.242E-03
1582 T= 1503. E= -.14732785E+04 F= -.15971130E+04 E0= -.15971043E+04 EK= 0.55773E+02 SP= 0.68E+02 SK= 0.89E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159758611963E+04 -0.47309E+00 -0.11939E+00 2421 0.791E-01 0.600E-01
RMM: 2 -0.159763939398E+04 -0.53274E-01 -0.30488E-01 2891 0.291E-01 0.663E-01
RMM: 3 -0.159799087712E+04 -0.35148E+00 -0.66029E-02 2623 0.135E-01 0.345E+00
RMM: 4 -0.159774401652E+04 0.24686E+00 -0.44324E-02 2489 0.116E-01 0.216E+00
RMM: 5 -0.159767636851E+04 0.67648E-01 -0.19017E-02 2464 0.851E-02 0.148E+00
RMM: 6 -0.159764210728E+04 0.34261E-01 -0.90742E-03 2594 0.488E-02 0.104E+00
RMM: 7 -0.159761844756E+04 0.23660E-01 -0.51612E-03 2506 0.413E-02 0.296E-01
RMM: 8 -0.159762462845E+04 -0.61809E-02 -0.29565E-03 2541 0.299E-02 0.411E-01
RMM: 9 -0.159761898408E+04 0.56444E-02 -0.20022E-03 2546 0.235E-02 0.291E-01
RMM: 10 -0.159761730073E+04 0.16834E-02 -0.12531E-03 2515 0.219E-02 0.206E-01
RMM: 11 -0.159761703807E+04 0.26266E-03 -0.74202E-04 2498 0.173E-02 0.146E-01
RMM: 12 -0.159761665948E+04 0.37859E-03 -0.31969E-04 2435 0.118E-02 0.734E-02
RMM: 13 -0.159761658047E+04 0.79006E-04 -0.10134E-04 2306 0.688E-03 0.462E-02
RMM: 14 -0.159761655989E+04 0.20585E-04 -0.35628E-05 1692 0.374E-03 0.260E-02
RMM: 15 -0.159761655438E+04 0.55111E-05 -0.15468E-05 1401 0.242E-03
1583 T= 1530. E= -.14733095E+04 F= -.15976166E+04 E0= -.15976102E+04 EK= 0.56743E+02 SP= 0.67E+02 SK= 0.84E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159833933625E+04 -0.72278E+00 -0.13177E+00 2420 0.831E-01 0.658E-01
RMM: 2 -0.159846854255E+04 -0.12921E+00 -0.32764E-01 2863 0.305E-01 0.199E+00
RMM: 3 -0.159850168668E+04 -0.33144E-01 -0.63052E-02 2608 0.139E-01 0.228E+00
RMM: 4 -0.159845477580E+04 0.46911E-01 -0.36893E-02 2568 0.103E-01 0.168E+00
RMM: 5 -0.159839477657E+04 0.59999E-01 -0.14205E-02 2450 0.709E-02 0.741E-01
RMM: 6 -0.159840298751E+04 -0.82109E-02 -0.69753E-03 2572 0.422E-02 0.120E+00
RMM: 7 -0.159837815386E+04 0.24834E-01 -0.54248E-03 2578 0.381E-02 0.405E-01
RMM: 8 -0.159838449076E+04 -0.63369E-02 -0.44981E-03 2643 0.332E-02 0.602E-01
RMM: 9 -0.159837374421E+04 0.10747E-01 -0.23258E-03 2523 0.278E-02 0.250E-01
RMM: 10 -0.159837333276E+04 0.41145E-03 -0.14178E-03 2531 0.232E-02 0.203E-01
RMM: 11 -0.159837316445E+04 0.16831E-03 -0.73635E-04 2478 0.175E-02 0.155E-01
RMM: 12 -0.159837273154E+04 0.43292E-03 -0.29185E-04 2430 0.113E-02 0.643E-02
RMM: 13 -0.159837266088E+04 0.70661E-04 -0.91921E-05 2302 0.634E-03 0.442E-02
RMM: 14 -0.159837263369E+04 0.27184E-04 -0.35727E-05 1681 0.365E-03 0.254E-02
RMM: 15 -0.159837262872E+04 0.49747E-05 -0.15465E-05 1397 0.244E-03
1584 T= 1562. E= -.14733314E+04 F= -.15983726E+04 E0= -.15983678E+04 EK= 0.57957E+02 SP= 0.67E+02 SK= 0.70E-01
Information: wavefunction orthogonal band 1210 0.8941
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159914789283E+04 -0.77526E+00 -0.15095E+00 2420 0.893E-01 0.722E-01
RMM: 2 -0.159955743819E+04 -0.40955E+00 -0.37549E-01 2846 0.328E-01 0.341E+00
RMM: 3 -0.159922350232E+04 0.33394E+00 -0.73920E-02 2554 0.154E-01 0.152E+00
RMM: 4 -0.159958806335E+04 -0.36456E+00 -0.74369E-02 2605 0.133E-01 0.286E+00
RMM: 5 -0.159949356195E+04 0.94501E-01 -0.45509E-02 2545 0.108E-01 0.372E+00
RMM: 6 -0.159919043262E+04 0.30313E+00 -0.22703E-02 2519 0.869E-02 0.503E-01
RMM: 7 -0.159920077661E+04 -0.10344E-01 -0.10208E-02 2613 0.524E-02 0.542E-01
RMM: 8 -0.159919329207E+04 0.74845E-02 -0.59465E-03 2524 0.399E-02 0.593E-01
RMM: 9 -0.159918610059E+04 0.71915E-02 -0.29397E-03 2489 0.332E-02 0.226E-01
RMM: 10 -0.159918577350E+04 0.32709E-03 -0.14473E-03 2460 0.241E-02 0.168E-01
RMM: 11 -0.159918600680E+04 -0.23330E-03 -0.77287E-04 2466 0.174E-02 0.174E-01
RMM: 12 -0.159918513850E+04 0.86829E-03 -0.34510E-04 2440 0.121E-02 0.850E-02
RMM: 13 -0.159918506429E+04 0.74213E-04 -0.12091E-04 2313 0.729E-03 0.505E-02
RMM: 14 -0.159918503841E+04 0.25876E-04 -0.56098E-05 1913 0.432E-03 0.316E-02
RMM: 15 -0.159918503027E+04 0.81472E-05 -0.22284E-05 1525 0.292E-03
1585 T= 1596. E= -.14733325E+04 F= -.15991850E+04 E0= -.15991798E+04 EK= 0.59199E+02 SP= 0.67E+02 SK= 0.49E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159996201557E+04 -0.77698E+00 -0.17092E+00 2420 0.953E-01 0.784E-01
RMM: 2 -0.160018079942E+04 -0.21878E+00 -0.43603E-01 2880 0.345E-01 0.211E+00
RMM: 3 -0.160015438162E+04 0.26418E-01 -0.81371E-02 2604 0.157E-01 0.267E+00
RMM: 4 -0.160036083162E+04 -0.20645E+00 -0.76428E-02 2549 0.140E-01 0.282E+00
RMM: 5 -0.160056977911E+04 -0.20895E+00 -0.59103E-02 2581 0.121E-01 0.495E+00
RMM: 6 -0.160001864284E+04 0.55114E+00 -0.32154E-02 2530 0.102E-01 0.844E-01
RMM: 7 -0.160001085376E+04 0.77891E-02 -0.10017E-02 2495 0.632E-02 0.450E-01
RMM: 8 -0.160003247816E+04 -0.21624E-01 -0.85378E-03 2576 0.450E-02 0.790E-01
RMM: 9 -0.160000680273E+04 0.25675E-01 -0.38524E-03 2505 0.351E-02 0.235E-01
RMM: 10 -0.160000732297E+04 -0.52023E-03 -0.20692E-03 2510 0.276E-02 0.266E-01
RMM: 11 -0.160000699560E+04 0.32736E-03 -0.10728E-03 2453 0.218E-02 0.155E-01
RMM: 12 -0.160000652437E+04 0.47123E-03 -0.53488E-04 2480 0.144E-02 0.997E-02
RMM: 13 -0.160000636397E+04 0.16040E-03 -0.16304E-04 2345 0.820E-03 0.583E-02
RMM: 14 -0.160000628378E+04 0.80193E-04 -0.78847E-05 2133 0.489E-03 0.404E-02
RMM: 15 -0.160000627178E+04 0.11996E-04 -0.28279E-05 1621 0.328E-03 0.292E-02
RMM: 16 -0.160000626482E+04 0.69628E-05 -0.14555E-05 1410 0.235E-03
1586 T= 1627. E= -.14733466E+04 F= -.16000063E+04 E0= -.15999982E+04 EK= 0.60350E+02 SP= 0.66E+02 SK= 0.25E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160061630091E+04 -0.61003E+00 -0.18043E+00 2420 0.983E-01 0.809E-01
RMM: 2 -0.160067240549E+04 -0.56105E-01 -0.46831E-01 2900 0.354E-01 0.675E-01
RMM: 3 -0.160221967873E+04 -0.15473E+01 -0.14068E-01 2598 0.192E-01 0.775E+00
RMM: 4 -0.160076668632E+04 0.14530E+01 -0.74853E-02 2460 0.161E-01 0.158E+00
RMM: 5 -0.160085807595E+04 -0.91390E-01 -0.34064E-02 2539 0.103E-01 0.256E+00
RMM: 6 -0.160069298303E+04 0.16509E+00 -0.16920E-02 2514 0.697E-02 0.989E-01
RMM: 7 -0.160067145794E+04 0.21525E-01 -0.80982E-03 2510 0.531E-02 0.497E-01
RMM: 8 -0.160068622286E+04 -0.14765E-01 -0.63860E-03 2568 0.407E-02 0.708E-01
RMM: 9 -0.160066658446E+04 0.19638E-01 -0.29065E-03 2501 0.304E-02 0.258E-01
RMM: 10 -0.160066667873E+04 -0.94267E-04 -0.15716E-03 2497 0.245E-02 0.243E-01
RMM: 11 -0.160066652221E+04 0.15651E-03 -0.11691E-03 2522 0.215E-02 0.216E-01
RMM: 12 -0.160066612605E+04 0.39617E-03 -0.62720E-04 2472 0.165E-02 0.117E-01
RMM: 13 -0.160066598016E+04 0.14588E-03 -0.20362E-04 2369 0.974E-03 0.585E-02
RMM: 14 -0.160066591374E+04 0.66418E-04 -0.82268E-05 2227 0.535E-03 0.377E-02
RMM: 15 -0.160066591137E+04 0.23706E-05 -0.35597E-05 1695 0.343E-03
1587 T= 1650. E= -.14733843E+04 F= -.16006659E+04 E0= -.16006556E+04 EK= 0.61196E+02 SP= 0.66E+02 SK= 0.68E-02
Information: wavefunction orthogonal band 1208 0.8302
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160070957301E+04 -0.43659E-01 -0.18077E+00 2420 0.999E-01 0.809E-01
RMM: 2 -0.160087779969E+04 -0.16823E+00 -0.45541E-01 2892 0.359E-01 0.195E+00
RMM: 3 -0.160098211723E+04 -0.10432E+00 -0.85927E-02 2562 0.164E-01 0.300E+00
RMM: 4 -0.160118410206E+04 -0.20198E+00 -0.66461E-02 2535 0.138E-01 0.333E+00
RMM: 5 -0.160096012032E+04 0.22398E+00 -0.31888E-02 2487 0.100E-01 0.277E+00
RMM: 6 -0.160075957907E+04 0.20054E+00 -0.16621E-02 2494 0.762E-02 0.466E-01
RMM: 7 -0.160076197832E+04 -0.23993E-02 -0.66727E-03 2529 0.486E-02 0.425E-01
RMM: 8 -0.160077029890E+04 -0.83206E-02 -0.50270E-03 2594 0.337E-02 0.551E-01
RMM: 9 -0.160075825259E+04 0.12046E-01 -0.26996E-03 2524 0.286E-02 0.280E-01
RMM: 10 -0.160075836460E+04 -0.11201E-03 -0.16957E-03 2548 0.240E-02 0.227E-01
RMM: 11 -0.160075741058E+04 0.95401E-03 -0.97511E-04 2500 0.195E-02 0.158E-01
RMM: 12 -0.160075705349E+04 0.35710E-03 -0.41140E-04 2428 0.138E-02 0.920E-02
RMM: 13 -0.160075700595E+04 0.47533E-04 -0.14340E-04 2321 0.809E-03 0.626E-02
RMM: 14 -0.160075694826E+04 0.57692E-04 -0.65633E-05 2105 0.494E-03 0.374E-02
RMM: 15 -0.160075693161E+04 0.16651E-04 -0.29443E-05 1644 0.339E-03 0.220E-02
RMM: 16 -0.160075692763E+04 0.39840E-05 -0.14927E-05 1383 0.242E-03
1588 T= 1653. E= -.14734147E+04 F= -.16007569E+04 E0= -.16007470E+04 EK= 0.61331E+02 SP= 0.66E+02 SK= 0.12E-05
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159988437756E+04 0.87255E+00 -0.20096E+00 2420 0.105E+00 0.828E-01
RMM: 2 -0.160004188757E+04 -0.15751E+00 -0.50034E-01 2885 0.381E-01 0.159E+00
RMM: 3 -0.160030989817E+04 -0.26801E+00 -0.99536E-02 2573 0.175E-01 0.375E+00
RMM: 4 -0.160026594117E+04 0.43957E-01 -0.90620E-02 2549 0.155E-01 0.274E+00
RMM: 5 -0.160053650302E+04 -0.27056E+00 -0.57166E-02 2544 0.124E-01 0.477E+00
RMM: 6 -0.159994773743E+04 0.58877E+00 -0.29561E-02 2509 0.973E-02 0.753E-01
RMM: 7 -0.159994064967E+04 0.70878E-02 -0.13071E-02 2546 0.655E-02 0.412E-01
RMM: 8 -0.159996162161E+04 -0.20972E-01 -0.74371E-03 2592 0.421E-02 0.727E-01
RMM: 9 -0.159993734130E+04 0.24280E-01 -0.36037E-03 2495 0.334E-02 0.276E-01
RMM: 10 -0.159993750016E+04 -0.15887E-03 -0.19210E-03 2486 0.273E-02 0.245E-01
RMM: 11 -0.159993744359E+04 0.56573E-04 -0.11007E-03 2472 0.216E-02 0.177E-01
RMM: 12 -0.159993700256E+04 0.44103E-03 -0.63129E-04 2474 0.159E-02 0.131E-01
RMM: 13 -0.159993667152E+04 0.33104E-03 -0.22241E-04 2384 0.101E-02 0.682E-02
RMM: 14 -0.159993662740E+04 0.44124E-04 -0.90762E-05 2322 0.609E-03 0.404E-02
RMM: 15 -0.159993662181E+04 0.55865E-05 -0.47543E-05 1801 0.396E-03
1589 T= 1629. E= -.14734014E+04 F= -.15999366E+04 E0= -.15999281E+04 EK= 0.60446E+02 SP= 0.66E+02 SK= 0.63E-02
Information: wavefunction orthogonal band 1209 0.8818
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159835574688E+04 0.15809E+01 -0.22344E+00 2420 0.111E+00 0.898E-01
RMM: 2 -0.159878816728E+04 -0.43242E+00 -0.54332E-01 2874 0.404E-01 0.388E+00
RMM: 3 -0.159850735874E+04 0.28081E+00 -0.10067E-01 2552 0.182E-01 0.204E+00
RMM: 4 -0.159918810805E+04 -0.68075E+00 -0.82838E-02 2564 0.149E-01 0.497E+00
RMM: 5 -0.159845253371E+04 0.73557E+00 -0.39058E-02 2506 0.110E-01 0.119E+00
RMM: 6 -0.159843019034E+04 0.22343E-01 -0.17873E-02 2539 0.756E-02 0.727E-01
RMM: 7 -0.159841928063E+04 0.10910E-01 -0.79770E-03 2495 0.500E-02 0.585E-01
RMM: 8 -0.159843129965E+04 -0.12019E-01 -0.71546E-03 2602 0.419E-02 0.606E-01
RMM: 9 -0.159841615643E+04 0.15143E-01 -0.43397E-03 2574 0.338E-02 0.422E-01
RMM: 10 -0.159841240313E+04 0.37533E-02 -0.21932E-03 2495 0.288E-02 0.239E-01
RMM: 11 -0.159841236156E+04 0.41570E-04 -0.12578E-03 2500 0.221E-02 0.214E-01
RMM: 12 -0.159841160728E+04 0.75428E-03 -0.59062E-04 2469 0.155E-02 0.110E-01
RMM: 13 -0.159841136259E+04 0.24469E-03 -0.19806E-04 2348 0.962E-03 0.596E-02
RMM: 14 -0.159841133437E+04 0.28217E-04 -0.74164E-05 2193 0.542E-03 0.406E-02
RMM: 15 -0.159841130969E+04 0.24682E-04 -0.39641E-05 1731 0.367E-03 0.262E-02
RMM: 16 -0.159841130303E+04 0.66631E-05 -0.17190E-05 1427 0.253E-03
1590 T= 1584. E= -.14733403E+04 F= -.15984113E+04 E0= -.15984030E+04 EK= 0.58779E+02 SP= 0.66E+02 SK= 0.19E-01
Information: wavefunction orthogonal band 1203 0.8988
Information: wavefunction orthogonal band 1210 0.8922
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159695627255E+04 0.14550E+01 -0.22417E+00 2420 0.111E+00 0.797E-01
RMM: 2 -0.159731333391E+04 -0.35706E+00 -0.53961E-01 2873 0.399E-01 0.327E+00
RMM: 3 -0.159708188677E+04 0.23145E+00 -0.91910E-02 2608 0.172E-01 0.186E+00
RMM: 4 -0.159723360798E+04 -0.15172E+00 -0.63593E-02 2566 0.131E-01 0.199E+00
RMM: 5 -0.159730814931E+04 -0.74541E-01 -0.34765E-02 2512 0.985E-02 0.316E+00
RMM: 6 -0.159701734206E+04 0.29081E+00 -0.16154E-02 2506 0.721E-02 0.625E-01
RMM: 7 -0.159702234104E+04 -0.49990E-02 -0.99604E-03 2593 0.527E-02 0.569E-01
RMM: 8 -0.159703005322E+04 -0.77122E-02 -0.73779E-03 2596 0.416E-02 0.672E-01
RMM: 9 -0.159701385998E+04 0.16193E-01 -0.43240E-03 2542 0.370E-02 0.310E-01
RMM: 10 -0.159701390384E+04 -0.43864E-04 -0.26205E-03 2515 0.311E-02 0.251E-01
RMM: 11 -0.159701288211E+04 0.10217E-02 -0.14748E-03 2525 0.228E-02 0.232E-01
RMM: 12 -0.159701181423E+04 0.10679E-02 -0.57121E-04 2448 0.157E-02 0.102E-01
RMM: 13 -0.159701168826E+04 0.12597E-03 -0.20387E-04 2356 0.939E-03 0.641E-02
RMM: 14 -0.159701163055E+04 0.57711E-04 -0.71496E-05 2162 0.540E-03 0.388E-02
RMM: 15 -0.159701161803E+04 0.12521E-04 -0.36939E-05 1708 0.360E-03 0.266E-02
RMM: 16 -0.159701161293E+04 0.51042E-05 -0.19728E-05 1465 0.267E-03
1591 T= 1541. E= -.14732718E+04 F= -.15970116E+04 E0= -.15970026E+04 EK= 0.57169E+02 SP= 0.67E+02 SK= 0.30E-01
Information: wavefunction orthogonal band 1204 0.8938
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159653406634E+04 0.47755E+00 -0.18928E+00 2420 0.101E+00 0.719E-01
RMM: 2 -0.159661253265E+04 -0.78466E-01 -0.47933E-01 2911 0.362E-01 0.957E-01
RMM: 3 -0.159699961352E+04 -0.38708E+00 -0.89010E-02 2580 0.163E-01 0.367E+00
RMM: 4 -0.159672194212E+04 0.27767E+00 -0.49605E-02 2479 0.128E-01 0.173E+00
RMM: 5 -0.159673369359E+04 -0.11751E-01 -0.22832E-02 2547 0.848E-02 0.245E+00
RMM: 6 -0.159659583198E+04 0.13786E+00 -0.10066E-02 2495 0.560E-02 0.755E-01
RMM: 7 -0.159658822059E+04 0.76114E-02 -0.67099E-03 2528 0.486E-02 0.401E-01
RMM: 8 -0.159659235211E+04 -0.41315E-02 -0.41187E-03 2553 0.346E-02 0.459E-01
RMM: 9 -0.159659309909E+04 -0.74698E-03 -0.33356E-03 2612 0.291E-02 0.405E-01
RMM: 10 -0.159658675901E+04 0.63401E-02 -0.25884E-03 2612 0.265E-02 0.239E-01
RMM: 11 -0.159658558318E+04 0.11758E-02 -0.13387E-03 2523 0.223E-02 0.176E-01
RMM: 12 -0.159658489593E+04 0.68725E-03 -0.49832E-04 2434 0.151E-02 0.103E-01
RMM: 13 -0.159658479564E+04 0.10028E-03 -0.15138E-04 2329 0.815E-03 0.583E-02
RMM: 14 -0.159658474990E+04 0.45749E-04 -0.50526E-05 1895 0.455E-03 0.275E-02
RMM: 15 -0.159658474310E+04 0.67938E-05 -0.20185E-05 1495 0.278E-03
1592 T= 1521. E= -.14732641E+04 F= -.15965847E+04 E0= -.15965765E+04 EK= 0.56439E+02 SP= 0.67E+02 SK= 0.36E-01
Information: wavefunction orthogonal band 1207 0.8897
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159716413541E+04 -0.57939E+00 -0.16189E+00 2420 0.933E-01 0.697E-01
RMM: 2 -0.159723244567E+04 -0.68310E-01 -0.42343E-01 2918 0.335E-01 0.109E+00
RMM: 3 -0.159766122114E+04 -0.42878E+00 -0.79614E-02 2595 0.155E-01 0.423E+00
RMM: 4 -0.159732510811E+04 0.33611E+00 -0.46234E-02 2510 0.119E-01 0.203E+00
RMM: 5 -0.159721358937E+04 0.11152E+00 -0.16608E-02 2443 0.823E-02 0.596E-01
RMM: 6 -0.159725646387E+04 -0.42875E-01 -0.10169E-02 2633 0.496E-02 0.117E+00
RMM: 7 -0.159721780534E+04 0.38659E-01 -0.48720E-03 2509 0.357E-02 0.578E-01
RMM: 8 -0.159722223482E+04 -0.44295E-02 -0.47772E-03 2641 0.347E-02 0.542E-01
RMM: 9 -0.159721038851E+04 0.11846E-01 -0.26798E-03 2567 0.278E-02 0.289E-01
RMM: 10 -0.159720947474E+04 0.91377E-03 -0.15293E-03 2528 0.237E-02 0.217E-01
RMM: 11 -0.159720915343E+04 0.32131E-03 -0.91382E-04 2508 0.190E-02 0.168E-01
RMM: 12 -0.159720878103E+04 0.37240E-03 -0.42979E-04 2470 0.134E-02 0.975E-02
RMM: 13 -0.159720859747E+04 0.18356E-03 -0.15057E-04 2345 0.793E-03 0.607E-02
RMM: 14 -0.159720852550E+04 0.71972E-04 -0.54111E-05 1990 0.486E-03 0.330E-02
RMM: 15 -0.159720850948E+04 0.16017E-04 -0.22445E-05 1533 0.299E-03 0.220E-02
RMM: 16 -0.159720850852E+04 0.96296E-06 -0.10590E-05 1373 0.206E-03
1593 T= 1528. E= -.14733012E+04 F= -.15972085E+04 E0= -.15972032E+04 EK= 0.56695E+02 SP= 0.67E+02 SK= 0.42E-01
Information: wavefunction orthogonal band 1209 0.8822
Information: wavefunction orthogonal band 1210 0.8977
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159826797035E+04 -0.10595E+01 -0.16663E+00 2420 0.967E-01 0.766E-01
RMM: 2 -0.159832207987E+04 -0.54110E-01 -0.39647E-01 2883 0.336E-01 0.953E-01
RMM: 3 -0.159908459449E+04 -0.76251E+00 -0.97523E-02 2540 0.172E-01 0.540E+00
RMM: 4 -0.159852723558E+04 0.55736E+00 -0.51107E-02 2497 0.129E-01 0.272E+00
RMM: 5 -0.159839129960E+04 0.13594E+00 -0.21925E-02 2499 0.871E-02 0.166E+00
RMM: 6 -0.159832973863E+04 0.61561E-01 -0.12763E-02 2515 0.629E-02 0.716E-01
RMM: 7 -0.159831261702E+04 0.17122E-01 -0.61111E-03 2482 0.469E-02 0.435E-01
RMM: 8 -0.159832826723E+04 -0.15650E-01 -0.54967E-03 2601 0.353E-02 0.629E-01
RMM: 9 -0.159831080263E+04 0.17465E-01 -0.33438E-03 2582 0.301E-02 0.291E-01
RMM: 10 -0.159831031386E+04 0.48876E-03 -0.21358E-03 2587 0.247E-02 0.231E-01
RMM: 11 -0.159830997064E+04 0.34322E-03 -0.12755E-03 2527 0.219E-02 0.214E-01
RMM: 12 -0.159830910685E+04 0.86379E-03 -0.62548E-04 2473 0.164E-02 0.111E-01
RMM: 13 -0.159830901138E+04 0.95467E-04 -0.21436E-04 2394 0.962E-03 0.681E-02
RMM: 14 -0.159830892376E+04 0.87618E-04 -0.83531E-05 2281 0.551E-03 0.440E-02
RMM: 15 -0.159830890862E+04 0.15148E-04 -0.29984E-05 1644 0.350E-03 0.281E-02
RMM: 16 -0.159830890359E+04 0.50233E-05 -0.15280E-05 1383 0.250E-03
1594 T= 1547. E= -.14733369E+04 F= -.15983089E+04 E0= -.15983072E+04 EK= 0.57400E+02 SP= 0.68E+02 SK= 0.50E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159930277454E+04 -0.99387E+00 -0.17779E+00 2420 0.100E+00 0.813E-01
RMM: 2 -0.159945460709E+04 -0.15183E+00 -0.40696E-01 2864 0.349E-01 0.200E+00
RMM: 3 -0.159955474257E+04 -0.10014E+00 -0.77181E-02 2592 0.156E-01 0.297E+00
RMM: 4 -0.159948860887E+04 0.66134E-01 -0.47992E-02 2487 0.124E-01 0.232E+00
RMM: 5 -0.159942994563E+04 0.58663E-01 -0.23992E-02 2483 0.928E-02 0.183E+00
RMM: 6 -0.159936841296E+04 0.61533E-01 -0.99962E-03 2512 0.549E-02 0.776E-01
RMM: 7 -0.159935390105E+04 0.14512E-01 -0.67233E-03 2551 0.441E-02 0.494E-01
RMM: 8 -0.159935906122E+04 -0.51602E-02 -0.55816E-03 2610 0.364E-02 0.638E-01
RMM: 9 -0.159934552062E+04 0.13541E-01 -0.32191E-03 2537 0.321E-02 0.280E-01
RMM: 10 -0.159934604174E+04 -0.52112E-03 -0.21919E-03 2550 0.280E-02 0.285E-01
RMM: 11 -0.159934482279E+04 0.12190E-02 -0.11842E-03 2505 0.217E-02 0.152E-01
RMM: 12 -0.159934456820E+04 0.25458E-03 -0.50916E-04 2466 0.143E-02 0.120E-01
RMM: 13 -0.159934433300E+04 0.23521E-03 -0.19898E-04 2351 0.928E-03 0.738E-02
RMM: 14 -0.159934426634E+04 0.66655E-04 -0.73169E-05 2212 0.567E-03 0.371E-02
RMM: 15 -0.159934424978E+04 0.16566E-04 -0.32337E-05 1655 0.351E-03 0.230E-02
RMM: 16 -0.159934424823E+04 0.15483E-05 -0.16687E-05 1425 0.244E-03
1595 T= 1564. E= -.14733493E+04 F= -.15993442E+04 E0= -.15993432E+04 EK= 0.58015E+02 SP= 0.68E+02 SK= 0.65E-01
Information: wavefunction orthogonal band 1197 0.8989
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160007862118E+04 -0.73437E+00 -0.17229E+00 2420 0.980E-01 0.794E-01
RMM: 2 -0.160017352355E+04 -0.94902E-01 -0.39860E-01 2853 0.347E-01 0.149E+00
RMM: 3 -0.160049182970E+04 -0.31831E+00 -0.82802E-02 2567 0.161E-01 0.383E+00
RMM: 4 -0.160046785470E+04 0.23975E-01 -0.76264E-02 2518 0.145E-01 0.434E+00
RMM: 5 -0.160042036413E+04 0.47491E-01 -0.48167E-02 2545 0.119E-01 0.240E+00
RMM: 6 -0.160015165216E+04 0.26871E+00 -0.19411E-02 2479 0.791E-02 0.875E-01
RMM: 7 -0.160012367113E+04 0.27981E-01 -0.11078E-02 2534 0.587E-02 0.415E-01
RMM: 8 -0.160012641839E+04 -0.27473E-02 -0.46548E-03 2516 0.375E-02 0.437E-01
RMM: 9 -0.160012722975E+04 -0.81136E-03 -0.30531E-03 2531 0.284E-02 0.412E-01
RMM: 10 -0.160012099364E+04 0.62361E-02 -0.18837E-03 2511 0.259E-02 0.253E-01
RMM: 11 -0.160012103918E+04 -0.45537E-04 -0.12611E-03 2521 0.222E-02 0.235E-01
RMM: 12 -0.160012042209E+04 0.61709E-03 -0.61746E-04 2456 0.166E-02 0.108E-01
RMM: 13 -0.160012031523E+04 0.10687E-03 -0.23706E-04 2344 0.102E-02 0.741E-02
RMM: 14 -0.160012023313E+04 0.82095E-04 -0.80325E-05 2245 0.585E-03 0.386E-02
RMM: 15 -0.160012020825E+04 0.24886E-04 -0.31796E-05 1644 0.342E-03 0.217E-02
RMM: 16 -0.160012020745E+04 0.79637E-06 -0.15217E-05 1398 0.235E-03
1596 T= 1572. E= -.14733411E+04 F= -.16001202E+04 E0= -.16001143E+04 EK= 0.58326E+02 SP= 0.68E+02 SK= 0.86E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160064813820E+04 -0.52793E+00 -0.18098E+00 2420 0.991E-01 0.787E-01
RMM: 2 -0.160072280241E+04 -0.74664E-01 -0.44418E-01 2879 0.357E-01 0.104E+00
RMM: 3 -0.160126284883E+04 -0.54005E+00 -0.96057E-02 2544 0.171E-01 0.452E+00
RMM: 4 -0.160088893613E+04 0.37391E+00 -0.48238E-02 2447 0.131E-01 0.274E+00
RMM: 5 -0.160077227903E+04 0.11666E+00 -0.19530E-02 2536 0.814E-02 0.148E+00
RMM: 6 -0.160070910237E+04 0.63177E-01 -0.12854E-02 2553 0.601E-02 0.678E-01
RMM: 7 -0.160069983322E+04 0.92691E-02 -0.54704E-03 2468 0.452E-02 0.397E-01
RMM: 8 -0.160071328786E+04 -0.13455E-01 -0.49131E-03 2609 0.334E-02 0.614E-01
RMM: 9 -0.160069760402E+04 0.15684E-01 -0.29990E-03 2565 0.289E-02 0.314E-01
RMM: 10 -0.160069649672E+04 0.11073E-02 -0.18967E-03 2569 0.244E-02 0.221E-01
RMM: 11 -0.160069579803E+04 0.69868E-03 -0.96983E-04 2471 0.206E-02 0.174E-01
RMM: 12 -0.160069555839E+04 0.23964E-03 -0.43352E-04 2458 0.139E-02 0.123E-01
RMM: 13 -0.160069539645E+04 0.16194E-03 -0.14739E-04 2315 0.842E-03 0.599E-02
RMM: 14 -0.160069534911E+04 0.47339E-04 -0.48628E-05 1937 0.453E-03 0.320E-02
RMM: 15 -0.160069534142E+04 0.76915E-05 -0.19978E-05 1469 0.287E-03
1597 T= 1573. E= -.14733322E+04 F= -.16006953E+04 E0= -.16006814E+04 EK= 0.58366E+02 SP= 0.69E+02 SK= 0.11E+00
Information: wavefunction orthogonal band 1207 0.8805
Information: wavefunction orthogonal band 1210 0.8890
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160118024661E+04 -0.48490E+00 -0.17996E+00 2420 0.998E-01 0.753E-01
RMM: 2 -0.160124280983E+04 -0.62563E-01 -0.43261E-01 2875 0.352E-01 0.970E-01
RMM: 3 -0.160183808386E+04 -0.59527E+00 -0.97146E-02 2543 0.172E-01 0.475E+00
RMM: 4 -0.160144299100E+04 0.39509E+00 -0.62388E-02 2506 0.135E-01 0.201E+00
RMM: 5 -0.160150932590E+04 -0.66335E-01 -0.31408E-02 2575 0.939E-02 0.340E+00
RMM: 6 -0.160123497898E+04 0.27435E+00 -0.18649E-02 2510 0.762E-02 0.782E-01
RMM: 7 -0.160123691001E+04 -0.19310E-02 -0.10930E-02 2544 0.589E-02 0.540E-01
RMM: 8 -0.160123880074E+04 -0.18907E-02 -0.60001E-03 2526 0.403E-02 0.592E-01
RMM: 9 -0.160122781090E+04 0.10990E-01 -0.30474E-03 2492 0.329E-02 0.338E-01
RMM: 10 -0.160122664284E+04 0.11681E-02 -0.15596E-03 2473 0.253E-02 0.263E-01
RMM: 11 -0.160122641522E+04 0.22762E-03 -0.11007E-03 2476 0.217E-02 0.211E-01
RMM: 12 -0.160122592687E+04 0.48835E-03 -0.55833E-04 2449 0.163E-02 0.111E-01
RMM: 13 -0.160122580624E+04 0.12063E-03 -0.20544E-04 2343 0.974E-03 0.686E-02
RMM: 14 -0.160122576242E+04 0.43812E-04 -0.69737E-05 2169 0.542E-03 0.359E-02
RMM: 15 -0.160122574831E+04 0.14117E-04 -0.27887E-05 1614 0.321E-03 0.228E-02
RMM: 16 -0.160122574613E+04 0.21751E-05 -0.12145E-05 1375 0.218E-03
1598 T= 1571. E= -.14733238E+04 F= -.16012257E+04 E0= -.16012049E+04 EK= 0.58292E+02 SP= 0.69E+02 SK= 0.14E+00
Information: wavefunction orthogonal band 1210 0.8892
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160177966442E+04 -0.55392E+00 -0.16944E+00 2420 0.955E-01 0.712E-01
RMM: 2 -0.160183930039E+04 -0.59636E-01 -0.43100E-01 2882 0.341E-01 0.107E+00
RMM: 3 -0.160230870940E+04 -0.46941E+00 -0.83257E-02 2558 0.161E-01 0.433E+00
RMM: 4 -0.160193466519E+04 0.37404E+00 -0.45089E-02 2555 0.115E-01 0.147E+00
RMM: 5 -0.160183413396E+04 0.10053E+00 -0.15593E-02 2473 0.780E-02 0.724E-01
RMM: 6 -0.160190411089E+04 -0.69977E-01 -0.11492E-02 2558 0.539E-02 0.184E+00
RMM: 7 -0.160184609159E+04 0.58019E-01 -0.83046E-03 2572 0.467E-02 0.640E-01
RMM: 8 -0.160183678381E+04 0.93078E-02 -0.52581E-03 2575 0.382E-02 0.557E-01
RMM: 9 -0.160182593515E+04 0.10849E-01 -0.24036E-03 2489 0.301E-02 0.292E-01
RMM: 10 -0.160182637364E+04 -0.43849E-03 -0.16108E-03 2519 0.244E-02 0.241E-01
RMM: 11 -0.160182560334E+04 0.77029E-03 -0.10763E-03 2510 0.201E-02 0.156E-01
RMM: 12 -0.160182510632E+04 0.49702E-03 -0.41783E-04 2436 0.138E-02 0.112E-01
RMM: 13 -0.160182498301E+04 0.12332E-03 -0.14782E-04 2324 0.824E-03 0.651E-02
RMM: 14 -0.160182495128E+04 0.31729E-04 -0.57649E-05 1981 0.478E-03 0.355E-02
RMM: 15 -0.160182492964E+04 0.21637E-04 -0.21785E-05 1539 0.292E-03 0.203E-02
RMM: 16 -0.160182492734E+04 0.22968E-05 -0.90405E-06 1369 0.190E-03
1599 T= 1569. E= -.14733318E+04 F= -.16018249E+04 E0= -.16018000E+04 EK= 0.58202E+02 SP= 0.70E+02 SK= 0.17E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160228973113E+04 -0.46480E+00 -0.16198E+00 2420 0.921E-01 0.684E-01
RMM: 2 -0.160236791704E+04 -0.78186E-01 -0.43639E-01 2911 0.335E-01 0.111E+00
RMM: 3 -0.160264408456E+04 -0.27617E+00 -0.74931E-02 2563 0.152E-01 0.334E+00
RMM: 4 -0.160249882482E+04 0.14526E+00 -0.36740E-02 2501 0.111E-01 0.208E+00
RMM: 5 -0.160241422702E+04 0.84598E-01 -0.18009E-02 2565 0.737E-02 0.202E+00
RMM: 6 -0.160234294909E+04 0.71278E-01 -0.12281E-02 2515 0.624E-02 0.495E-01
RMM: 7 -0.160234127046E+04 0.16786E-02 -0.51726E-03 2548 0.397E-02 0.428E-01
RMM: 8 -0.160235069994E+04 -0.94295E-02 -0.40931E-03 2579 0.307E-02 0.590E-01
RMM: 9 -0.160233615036E+04 0.14550E-01 -0.22703E-03 2524 0.269E-02 0.261E-01
RMM: 10 -0.160233606313E+04 0.87229E-04 -0.13065E-03 2515 0.224E-02 0.228E-01
RMM: 11 -0.160233619124E+04 -0.12811E-03 -0.94871E-04 2516 0.194E-02 0.181E-01
RMM: 12 -0.160233557424E+04 0.61700E-03 -0.45855E-04 2459 0.142E-02 0.101E-01
RMM: 13 -0.160233544669E+04 0.12755E-03 -0.15006E-04 2321 0.835E-03 0.545E-02
RMM: 14 -0.160233542497E+04 0.21723E-04 -0.47624E-05 1855 0.447E-03 0.311E-02
RMM: 15 -0.160233541921E+04 0.57587E-05 -0.24551E-05 1563 0.289E-03
1600 T= 1562. E= -.14733458E+04 F= -.16023354E+04 E0= -.16023090E+04 EK= 0.57953E+02 SP= 0.71E+02 SK= 0.20E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160243330034E+04 -0.97875E-01 -0.16183E+00 2420 0.925E-01 0.748E-01
RMM: 2 -0.160252114513E+04 -0.87845E-01 -0.41835E-01 2911 0.335E-01 0.116E+00
RMM: 3 -0.160286999255E+04 -0.34885E+00 -0.84019E-02 2571 0.159E-01 0.377E+00
RMM: 4 -0.160262608791E+04 0.24390E+00 -0.47432E-02 2482 0.126E-01 0.176E+00
RMM: 5 -0.160267030825E+04 -0.44220E-01 -0.23772E-02 2503 0.882E-02 0.286E+00
RMM: 6 -0.160248847190E+04 0.18184E+00 -0.11578E-02 2479 0.620E-02 0.695E-01
RMM: 7 -0.160248884119E+04 -0.36929E-03 -0.69084E-03 2573 0.461E-02 0.488E-01
RMM: 8 -0.160248341369E+04 0.54275E-02 -0.38634E-03 2523 0.322E-02 0.541E-01
RMM: 9 -0.160247763486E+04 0.57788E-02 -0.17605E-03 2471 0.264E-02 0.227E-01
RMM: 10 -0.160247790562E+04 -0.27076E-03 -0.12274E-03 2491 0.224E-02 0.212E-01
RMM: 11 -0.160247778503E+04 0.12059E-03 -0.95020E-04 2533 0.190E-02 0.192E-01
RMM: 12 -0.160247717294E+04 0.61209E-03 -0.43303E-04 2448 0.140E-02 0.957E-02
RMM: 13 -0.160247712017E+04 0.52773E-04 -0.14983E-04 2320 0.815E-03 0.637E-02
RMM: 14 -0.160247707059E+04 0.49573E-04 -0.57571E-05 2012 0.474E-03 0.358E-02
RMM: 15 -0.160247706111E+04 0.94859E-05 -0.25171E-05 1578 0.313E-03
1601 T= 1544. E= -.14733504E+04 F= -.16024771E+04 E0= -.16024517E+04 EK= 0.57293E+02 SP= 0.72E+02 SK= 0.23E+00
Information: wavefunction orthogonal band 1210 0.8777
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160208469663E+04 0.39237E+00 -0.15819E+00 2420 0.919E-01 0.708E-01
RMM: 2 -0.160225636178E+04 -0.17167E+00 -0.40178E-01 2888 0.335E-01 0.222E+00
RMM: 3 -0.160225720434E+04 -0.84256E-03 -0.72204E-02 2548 0.153E-01 0.224E+00
RMM: 4 -0.160249814146E+04 -0.24094E+00 -0.63496E-02 2522 0.133E-01 0.446E+00
RMM: 5 -0.160230284545E+04 0.19530E+00 -0.34415E-02 2515 0.103E-01 0.187E+00
RMM: 6 -0.160213447501E+04 0.16837E+00 -0.13671E-02 2510 0.701E-02 0.618E-01
RMM: 7 -0.160212780553E+04 0.66695E-02 -0.68119E-03 2528 0.466E-02 0.373E-01
RMM: 8 -0.160212775372E+04 0.51803E-04 -0.23736E-03 2443 0.302E-02 0.292E-01
RMM: 9 -0.160213523658E+04 -0.74829E-02 -0.27102E-03 2627 0.254E-02 0.438E-01
RMM: 10 -0.160212797222E+04 0.72644E-02 -0.22194E-03 2646 0.239E-02 0.262E-01
RMM: 11 -0.160212627724E+04 0.16950E-02 -0.97271E-04 2501 0.195E-02 0.151E-01
RMM: 12 -0.160212610782E+04 0.16942E-03 -0.46027E-04 2459 0.138E-02 0.122E-01
RMM: 13 -0.160212582300E+04 0.28481E-03 -0.15348E-04 2329 0.860E-03 0.528E-02
RMM: 14 -0.160212580291E+04 0.20099E-04 -0.50209E-05 1971 0.472E-03 0.404E-02
RMM: 15 -0.160212579359E+04 0.93116E-05 -0.24285E-05 1556 0.318E-03
1602 T= 1513. E= -.14733374E+04 F= -.16021258E+04 E0= -.16021043E+04 EK= 0.56128E+02 SP= 0.72E+02 SK= 0.24E+00
Information: wavefunction orthogonal band 1207 0.8871
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160134481935E+04 0.78098E+00 -0.15506E+00 2420 0.903E-01 0.706E-01
RMM: 2 -0.160141341013E+04 -0.68591E-01 -0.39449E-01 2895 0.331E-01 0.105E+00
RMM: 3 -0.160182739387E+04 -0.41398E+00 -0.75482E-02 2584 0.151E-01 0.403E+00
RMM: 4 -0.160152489360E+04 0.30250E+00 -0.47610E-02 2479 0.123E-01 0.180E+00
RMM: 5 -0.160145454566E+04 0.70348E-01 -0.18693E-02 2492 0.816E-02 0.151E+00
RMM: 6 -0.160139776069E+04 0.56785E-01 -0.77994E-03 2529 0.480E-02 0.850E-01
RMM: 7 -0.160138878831E+04 0.89724E-02 -0.56496E-03 2544 0.423E-02 0.369E-01
RMM: 8 -0.160138755398E+04 0.12343E-02 -0.22561E-03 2459 0.290E-02 0.299E-01
RMM: 9 -0.160139207236E+04 -0.45184E-02 -0.23080E-03 2599 0.256E-02 0.407E-01
RMM: 10 -0.160138816232E+04 0.39100E-02 -0.19099E-03 2605 0.232E-02 0.269E-01
RMM: 11 -0.160138619600E+04 0.19663E-02 -0.86266E-04 2479 0.192E-02 0.136E-01
RMM: 12 -0.160138605287E+04 0.14313E-03 -0.35727E-04 2425 0.129E-02 0.938E-02
RMM: 13 -0.160138596508E+04 0.87785E-04 -0.11755E-04 2311 0.740E-03 0.556E-02
RMM: 14 -0.160138594244E+04 0.22639E-04 -0.45386E-05 1824 0.423E-03 0.364E-02
RMM: 15 -0.160138593038E+04 0.12060E-04 -0.20438E-05 1497 0.288E-03 0.186E-02
RMM: 16 -0.160138592910E+04 0.12841E-05 -0.97548E-06 1372 0.193E-03
1603 T= 1472. E= -.14733167E+04 F= -.16013859E+04 E0= -.16013687E+04 EK= 0.54590E+02 SP= 0.73E+02 SK= 0.24E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160046105575E+04 0.92487E+00 -0.15574E+00 2420 0.903E-01 0.657E-01
RMM: 2 -0.160050261410E+04 -0.41558E-01 -0.38885E-01 2907 0.331E-01 0.550E-01
RMM: 3 -0.160150789249E+04 -0.10053E+01 -0.10086E-01 2586 0.169E-01 0.638E+00
RMM: 4 -0.160054423656E+04 0.96366E+00 -0.45740E-02 2449 0.129E-01 0.110E+00
RMM: 5 -0.160061259030E+04 -0.68354E-01 -0.21495E-02 2580 0.820E-02 0.176E+00
RMM: 6 -0.160051362965E+04 0.98961E-01 -0.89081E-03 2492 0.519E-02 0.887E-01
RMM: 7 -0.160050803509E+04 0.55946E-02 -0.59129E-03 2527 0.443E-02 0.520E-01
RMM: 8 -0.160051149228E+04 -0.34572E-02 -0.36430E-03 2539 0.334E-02 0.509E-01
RMM: 9 -0.160050383983E+04 0.76524E-02 -0.20302E-03 2524 0.245E-02 0.241E-01
RMM: 10 -0.160050327625E+04 0.56358E-03 -0.12651E-03 2501 0.219E-02 0.229E-01
RMM: 11 -0.160050268590E+04 0.59035E-03 -0.86541E-04 2502 0.188E-02 0.192E-01
RMM: 12 -0.160050229054E+04 0.39536E-03 -0.43004E-04 2444 0.140E-02 0.885E-02
RMM: 13 -0.160050219426E+04 0.96276E-04 -0.13343E-04 2321 0.800E-03 0.395E-02
RMM: 14 -0.160050218407E+04 0.10189E-04 -0.51834E-05 1864 0.406E-03 0.279E-02
RMM: 15 -0.160050217330E+04 0.10773E-04 -0.20339E-05 1489 0.263E-03 0.203E-02
RMM: 16 -0.160050216866E+04 0.46430E-05 -0.95394E-06 1372 0.188E-03
1604 T= 1428. E= -.14732856E+04 F= -.16005022E+04 E0= -.16004883E+04 EK= 0.52967E+02 SP= 0.74E+02 SK= 0.21E+00
Information: wavefunction orthogonal band 1208 0.8879
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159972853427E+04 0.77364E+00 -0.15295E+00 2420 0.897E-01 0.634E-01
RMM: 2 -0.159978045516E+04 -0.51921E-01 -0.39144E-01 2900 0.329E-01 0.857E-01
RMM: 3 -0.160021441925E+04 -0.43396E+00 -0.73608E-02 2546 0.153E-01 0.423E+00
RMM: 4 -0.159995299576E+04 0.26142E+00 -0.47276E-02 2495 0.120E-01 0.289E+00
RMM: 5 -0.159991974269E+04 0.33253E-01 -0.24260E-02 2518 0.890E-02 0.183E+00
RMM: 6 -0.159978268081E+04 0.13706E+00 -0.11003E-02 2529 0.590E-02 0.625E-01
RMM: 7 -0.159978175462E+04 0.92620E-03 -0.71668E-03 2548 0.454E-02 0.500E-01
RMM: 8 -0.159977826286E+04 0.34918E-02 -0.46566E-03 2570 0.341E-02 0.572E-01
RMM: 9 -0.159977058958E+04 0.76733E-02 -0.22820E-03 2500 0.282E-02 0.220E-01
RMM: 10 -0.159977076124E+04 -0.17166E-03 -0.15312E-03 2542 0.225E-02 0.212E-01
RMM: 11 -0.159977044206E+04 0.31918E-03 -0.98483E-04 2518 0.192E-02 0.155E-01
RMM: 12 -0.159976987976E+04 0.56229E-03 -0.47784E-04 2463 0.141E-02 0.953E-02
RMM: 13 -0.159976968742E+04 0.19234E-03 -0.14978E-04 2327 0.823E-03 0.490E-02
RMM: 14 -0.159976965645E+04 0.30970E-04 -0.52045E-05 1924 0.436E-03 0.310E-02
RMM: 15 -0.159976964376E+04 0.12692E-04 -0.20024E-05 1478 0.280E-03 0.223E-02
RMM: 16 -0.159976964313E+04 0.63580E-06 -0.98742E-06 1373 0.193E-03
1605 T= 1390. E= -.14732643E+04 F= -.15997696E+04 E0= -.15997595E+04 EK= 0.51568E+02 SP= 0.75E+02 SK= 0.17E+00
Information: wavefunction orthogonal band 1210 0.8610
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159927207637E+04 0.49757E+00 -0.14194E+00 2420 0.854E-01 0.644E-01
RMM: 2 -0.159931552261E+04 -0.43446E-01 -0.37938E-01 2906 0.319E-01 0.544E-01
RMM: 3 -0.160008902645E+04 -0.77350E+00 -0.90316E-02 2543 0.161E-01 0.512E+00
RMM: 4 -0.159936239646E+04 0.72663E+00 -0.41991E-02 2445 0.123E-01 0.110E+00
RMM: 5 -0.159946108104E+04 -0.98685E-01 -0.21534E-02 2589 0.794E-02 0.248E+00
RMM: 6 -0.159932134573E+04 0.13974E+00 -0.99760E-03 2486 0.555E-02 0.738E-01
RMM: 7 -0.159931398302E+04 0.73627E-02 -0.46424E-03 2477 0.433E-02 0.389E-01
RMM: 8 -0.159931815302E+04 -0.41700E-02 -0.31049E-03 2578 0.295E-02 0.402E-01
RMM: 9 -0.159931563713E+04 0.25159E-02 -0.20819E-03 2560 0.231E-02 0.346E-01
RMM: 10 -0.159931230029E+04 0.33368E-02 -0.12818E-03 2519 0.217E-02 0.198E-01
RMM: 11 -0.159931216363E+04 0.13666E-03 -0.84552E-04 2509 0.187E-02 0.141E-01
RMM: 12 -0.159931187454E+04 0.28908E-03 -0.35535E-04 2433 0.128E-02 0.812E-02
RMM: 13 -0.159931180324E+04 0.71302E-04 -0.10291E-04 2303 0.698E-03 0.509E-02
RMM: 14 -0.159931177562E+04 0.27624E-04 -0.39863E-05 1752 0.379E-03 0.299E-02
RMM: 15 -0.159931176503E+04 0.10588E-04 -0.15661E-05 1396 0.248E-03 0.175E-02
RMM: 16 -0.159931176454E+04 0.48874E-06 -0.74866E-06 1372 0.169E-03
1606 T= 1362. E= -.14732671E+04 F= -.15993118E+04 E0= -.15993071E+04 EK= 0.50529E+02 SP= 0.75E+02 SK= 0.12E+00
Information: wavefunction orthogonal band 1207 0.8964
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159899441469E+04 0.31735E+00 -0.13733E+00 2420 0.835E-01 0.619E-01
RMM: 2 -0.159908220525E+04 -0.87791E-01 -0.36360E-01 2896 0.314E-01 0.124E+00
RMM: 3 -0.159922093136E+04 -0.13873E+00 -0.60049E-02 2610 0.135E-01 0.275E+00
RMM: 4 -0.159927440204E+04 -0.53471E-01 -0.48479E-02 2545 0.113E-01 0.216E+00
RMM: 5 -0.159922287551E+04 0.51527E-01 -0.27604E-02 2515 0.887E-02 0.301E+00
RMM: 6 -0.159904107896E+04 0.18180E+00 -0.15205E-02 2510 0.704E-02 0.605E-01
RMM: 7 -0.159903486407E+04 0.62149E-02 -0.79608E-03 2576 0.481E-02 0.364E-01
RMM: 8 -0.159904366800E+04 -0.88039E-02 -0.43358E-03 2531 0.343E-02 0.559E-01
RMM: 9 -0.159903345674E+04 0.10211E-01 -0.21834E-03 2503 0.266E-02 0.252E-01
RMM: 10 -0.159903257246E+04 0.88428E-03 -0.11051E-03 2471 0.211E-02 0.189E-01
RMM: 11 -0.159903281557E+04 -0.24311E-03 -0.76100E-04 2493 0.172E-02 0.171E-01
RMM: 12 -0.159903206819E+04 0.74738E-03 -0.32100E-04 2430 0.121E-02 0.762E-02
RMM: 13 -0.159903199004E+04 0.78150E-04 -0.10740E-04 2309 0.709E-03 0.373E-02
RMM: 14 -0.159903197733E+04 0.12713E-04 -0.38497E-05 1705 0.389E-03 0.215E-02
RMM: 15 -0.159903198061E+04 -0.32831E-05 -0.18011E-05 1457 0.249E-03
1607 T= 1342. E= -.14732667E+04 F= -.15990320E+04 E0= -.15990337E+04 EK= 0.49795E+02 SP= 0.76E+02 SK= 0.68E-01
Information: wavefunction orthogonal band 1205 0.8954
Information: wavefunction orthogonal band 1206 0.8975
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159883576886E+04 0.19621E+00 -0.13500E+00 2420 0.846E-01 0.612E-01
RMM: 2 -0.159886873153E+04 -0.32963E-01 -0.32670E-01 2871 0.311E-01 0.488E-01
RMM: 3 -0.159914842171E+04 -0.27969E+00 -0.73622E-02 2569 0.150E-01 0.375E+00
RMM: 4 -0.159907589807E+04 0.72524E-01 -0.38848E-02 2469 0.111E-01 0.261E+00
RMM: 5 -0.159888204321E+04 0.19385E+00 -0.16394E-02 2485 0.788E-02 0.880E-01
RMM: 6 -0.159895018872E+04 -0.68146E-01 -0.11248E-02 2624 0.508E-02 0.152E+00
RMM: 7 -0.159887188730E+04 0.78301E-01 -0.58908E-03 2508 0.420E-02 0.392E-01
RMM: 8 -0.159887766279E+04 -0.57755E-02 -0.39429E-03 2563 0.345E-02 0.475E-01
RMM: 9 -0.159887245599E+04 0.52068E-02 -0.23172E-03 2556 0.250E-02 0.270E-01
RMM: 10 -0.159887049341E+04 0.19626E-02 -0.13146E-03 2506 0.225E-02 0.207E-01
RMM: 11 -0.159887010331E+04 0.39010E-03 -0.84287E-04 2486 0.187E-02 0.150E-01
RMM: 12 -0.159886978928E+04 0.31403E-03 -0.35984E-04 2440 0.129E-02 0.850E-02
RMM: 13 -0.159886966688E+04 0.12240E-03 -0.11181E-04 2313 0.699E-03 0.530E-02
RMM: 14 -0.159886963305E+04 0.33830E-04 -0.41007E-05 1768 0.411E-03 0.273E-02
RMM: 15 -0.159886963277E+04 0.27493E-06 -0.16482E-05 1415 0.252E-03
1608 T= 1329. E= -.14732603E+04 F= -.15988696E+04 E0= -.15988758E+04 EK= 0.49318E+02 SP= 0.76E+02 SK= 0.29E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159885115423E+04 0.18479E-01 -0.13379E+00 2420 0.840E-01 0.580E-01
RMM: 2 -0.159898553590E+04 -0.13438E+00 -0.32426E-01 2860 0.312E-01 0.199E+00
RMM: 3 -0.159894004502E+04 0.45491E-01 -0.55444E-02 2657 0.131E-01 0.158E+00
RMM: 4 -0.159894451153E+04 -0.44665E-02 -0.19576E-02 2529 0.837E-02 0.150E+00
RMM: 5 -0.159892444347E+04 0.20068E-01 -0.96626E-03 2519 0.541E-02 0.128E+00
RMM: 6 -0.159888874320E+04 0.35700E-01 -0.54082E-03 2496 0.426E-02 0.427E-01
RMM: 7 -0.159889173944E+04 -0.29962E-02 -0.36664E-03 2546 0.329E-02 0.459E-01
RMM: 8 -0.159889709970E+04 -0.53603E-02 -0.39933E-03 2685 0.306E-02 0.528E-01
RMM: 9 -0.159888637249E+04 0.10727E-01 -0.27926E-03 2638 0.280E-02 0.271E-01
RMM: 10 -0.159888471817E+04 0.16543E-02 -0.12015E-03 2484 0.225E-02 0.176E-01
RMM: 11 -0.159888455110E+04 0.16707E-03 -0.56852E-04 2437 0.159E-02 0.124E-01
RMM: 12 -0.159888434674E+04 0.20437E-03 -0.19154E-04 2336 0.976E-03 0.576E-02
RMM: 13 -0.159888431670E+04 0.30033E-04 -0.63402E-05 2109 0.514E-03 0.410E-02
RMM: 14 -0.159888429966E+04 0.17042E-04 -0.26113E-05 1597 0.326E-03 0.238E-02
RMM: 15 -0.159888429886E+04 0.80040E-06 -0.13661E-05 1380 0.233E-03
1609 T= 1325. E= -.14732502E+04 F= -.15988843E+04 E0= -.15988911E+04 EK= 0.49163E+02 SP= 0.76E+02 SK= 0.55E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159917901299E+04 -0.29471E+00 -0.13967E+00 2420 0.847E-01 0.580E-01
RMM: 2 -0.159936252453E+04 -0.18351E+00 -0.34758E-01 2877 0.317E-01 0.243E+00
RMM: 3 -0.159925315756E+04 0.10937E+00 -0.58006E-02 2616 0.136E-01 0.134E+00
RMM: 4 -0.159933048421E+04 -0.77327E-01 -0.26358E-02 2531 0.933E-02 0.223E+00
RMM: 5 -0.159923896005E+04 0.91524E-01 -0.11937E-02 2502 0.617E-02 0.102E+00
RMM: 6 -0.159922239868E+04 0.16561E-01 -0.61533E-03 2488 0.474E-02 0.501E-01
RMM: 7 -0.159922079795E+04 0.16007E-02 -0.40096E-03 2575 0.324E-02 0.416E-01
RMM: 8 -0.159921964616E+04 0.11518E-02 -0.32716E-03 2588 0.310E-02 0.405E-01
RMM: 9 -0.159922286102E+04 -0.32149E-02 -0.35559E-03 2702 0.287E-02 0.422E-01
RMM: 10 -0.159921453582E+04 0.83252E-02 -0.19618E-03 2580 0.249E-02 0.169E-01
RMM: 11 -0.159921465931E+04 -0.12349E-03 -0.77821E-04 2480 0.168E-02 0.160E-01
RMM: 12 -0.159921396033E+04 0.69898E-03 -0.25371E-04 2385 0.106E-02 0.595E-02
RMM: 13 -0.159921390612E+04 0.54211E-04 -0.75015E-05 2238 0.579E-03 0.294E-02
RMM: 14 -0.159921390809E+04 -0.19678E-05 -0.29557E-05 1645 0.323E-03
1610 T= 1333. E= -.14732537E+04 F= -.15992139E+04 E0= -.15992186E+04 EK= 0.49451E+02 SP= 0.77E+02 SK= 0.40E-03
Information: wavefunction orthogonal band 1210 0.8763
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159983742489E+04 -0.62352E+00 -0.13826E+00 2420 0.839E-01 0.617E-01
RMM: 2 -0.160007542490E+04 -0.23800E+00 -0.37134E-01 2898 0.316E-01 0.267E+00
RMM: 3 -0.159991199612E+04 0.16343E+00 -0.59900E-02 2584 0.138E-01 0.137E+00
RMM: 4 -0.160010058057E+04 -0.18858E+00 -0.48248E-02 2536 0.116E-01 0.351E+00
RMM: 5 -0.160004619271E+04 0.54388E-01 -0.32898E-02 2560 0.940E-02 0.200E+00
RMM: 6 -0.159989418111E+04 0.15201E+00 -0.14841E-02 2495 0.693E-02 0.786E-01
RMM: 7 -0.159987567618E+04 0.18505E-01 -0.56251E-03 2468 0.469E-02 0.305E-01
RMM: 8 -0.159989094578E+04 -0.15270E-01 -0.57703E-03 2594 0.365E-02 0.648E-01
RMM: 9 -0.159987551140E+04 0.15434E-01 -0.33828E-03 2558 0.322E-02 0.294E-01
RMM: 10 -0.159987515468E+04 0.35672E-03 -0.15126E-03 2484 0.245E-02 0.204E-01
RMM: 11 -0.159987458830E+04 0.56638E-03 -0.76822E-04 2478 0.168E-02 0.155E-01
RMM: 12 -0.159987374259E+04 0.84571E-03 -0.32522E-04 2431 0.118E-02 0.520E-02
RMM: 13 -0.159987370683E+04 0.35759E-04 -0.10045E-04 2331 0.643E-03 0.349E-02
RMM: 14 -0.159987369142E+04 0.15403E-04 -0.47524E-05 1781 0.372E-03 0.295E-02
RMM: 15 -0.159987368585E+04 0.55776E-05 -0.17825E-05 1469 0.256E-03
1611 T= 1353. E= -.14732788E+04 F= -.15998737E+04 E0= -.15998760E+04 EK= 0.50184E+02 SP= 0.76E+02 SK= 0.11E-01
Information: wavefunction orthogonal band 1204 0.8754
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160055638379E+04 -0.68269E+00 -0.13735E+00 2422 0.825E-01 0.611E-01
RMM: 2 -0.160059514091E+04 -0.38757E-01 -0.37037E-01 2919 0.310E-01 0.463E-01
RMM: 3 -0.160088421688E+04 -0.28908E+00 -0.80003E-02 2622 0.149E-01 0.304E+00
RMM: 4 -0.160084814743E+04 0.36069E-01 -0.37542E-02 2489 0.108E-01 0.342E+00
RMM: 5 -0.160060036528E+04 0.24778E+00 -0.18515E-02 2475 0.833E-02 0.595E-01
RMM: 6 -0.160064520922E+04 -0.44844E-01 -0.11980E-02 2611 0.542E-02 0.135E+00
RMM: 7 -0.160059979969E+04 0.45410E-01 -0.46768E-03 2497 0.361E-02 0.492E-01
RMM: 8 -0.160059775573E+04 0.20440E-02 -0.21979E-03 2490 0.288E-02 0.308E-01
RMM: 9 -0.160059797906E+04 -0.22333E-03 -0.17456E-03 2559 0.217E-02 0.338E-01
RMM: 10 -0.160059493821E+04 0.30409E-02 -0.13830E-03 2553 0.216E-02 0.211E-01
RMM: 11 -0.160059527973E+04 -0.34152E-03 -0.94102E-04 2554 0.184E-02 0.149E-01
RMM: 12 -0.160059454931E+04 0.73042E-03 -0.41865E-04 2474 0.130E-02 0.846E-02
RMM: 13 -0.160059432427E+04 0.22504E-03 -0.11580E-04 2315 0.717E-03 0.414E-02
RMM: 14 -0.160059430013E+04 0.24132E-04 -0.40346E-05 1752 0.394E-03 0.237E-02
RMM: 15 -0.160059429786E+04 0.22755E-05 -0.14779E-05 1390 0.244E-03
1612 T= 1377. E= -.14733105E+04 F= -.16005943E+04 E0= -.16005946E+04 EK= 0.51096E+02 SP= 0.76E+02 SK= 0.33E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160097067758E+04 -0.37638E+00 -0.14224E+00 2421 0.841E-01 0.655E-01
RMM: 2 -0.160101254314E+04 -0.41866E-01 -0.37895E-01 2906 0.316E-01 0.680E-01
RMM: 3 -0.160166503243E+04 -0.65249E+00 -0.85729E-02 2544 0.161E-01 0.518E+00
RMM: 4 -0.160105505479E+04 0.60998E+00 -0.40488E-02 2470 0.120E-01 0.121E+00
RMM: 5 -0.160102125401E+04 0.33801E-01 -0.14246E-02 2492 0.771E-02 0.835E-01
RMM: 6 -0.160108860100E+04 -0.67347E-01 -0.10172E-02 2582 0.497E-02 0.180E+00
RMM: 7 -0.160101437127E+04 0.74230E-01 -0.57405E-03 2509 0.420E-02 0.437E-01
RMM: 8 -0.160102911544E+04 -0.14744E-01 -0.48833E-03 2614 0.349E-02 0.606E-01
RMM: 9 -0.160100987093E+04 0.19245E-01 -0.27412E-03 2561 0.281E-02 0.237E-01
RMM: 10 -0.160100957092E+04 0.30001E-03 -0.11978E-03 2477 0.220E-02 0.213E-01
RMM: 11 -0.160100922268E+04 0.34824E-03 -0.73572E-04 2482 0.176E-02 0.136E-01
RMM: 12 -0.160100905858E+04 0.16410E-03 -0.33130E-04 2415 0.125E-02 0.838E-02
RMM: 13 -0.160100897556E+04 0.83022E-04 -0.11791E-04 2316 0.709E-03 0.542E-02
RMM: 14 -0.160100893855E+04 0.37013E-04 -0.41963E-05 1771 0.411E-03 0.255E-02
RMM: 15 -0.160100893256E+04 0.59841E-05 -0.16039E-05 1409 0.252E-03
1613 T= 1397. E= -.14733154E+04 F= -.16010089E+04 E0= -.16010062E+04 EK= 0.51837E+02 SP= 0.76E+02 SK= 0.59E-01
Information: wavefunction orthogonal band 1207 0.8863
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160092265821E+04 0.86280E-01 -0.13678E+00 2421 0.819E-01 0.637E-01
RMM: 2 -0.160095904816E+04 -0.36390E-01 -0.36624E-01 2912 0.313E-01 0.497E-01
RMM: 3 -0.160167094254E+04 -0.71189E+00 -0.91916E-02 2539 0.167E-01 0.587E+00
RMM: 4 -0.160101559325E+04 0.65535E+00 -0.42377E-02 2456 0.123E-01 0.111E+00
RMM: 5 -0.160102121287E+04 -0.56196E-02 -0.18248E-02 2551 0.795E-02 0.121E+00
RMM: 6 -0.160100476350E+04 0.16449E-01 -0.82552E-03 2537 0.475E-02 0.135E+00
RMM: 7 -0.160096325033E+04 0.41513E-01 -0.56418E-03 2522 0.421E-02 0.397E-01
RMM: 8 -0.160097283202E+04 -0.95817E-02 -0.45112E-03 2596 0.349E-02 0.594E-01
RMM: 9 -0.160096166828E+04 0.11164E-01 -0.22715E-03 2525 0.270E-02 0.278E-01
RMM: 10 -0.160096091276E+04 0.75552E-03 -0.98972E-04 2465 0.202E-02 0.175E-01
RMM: 11 -0.160096063522E+04 0.27755E-03 -0.61658E-04 2473 0.162E-02 0.112E-01
RMM: 12 -0.160096049777E+04 0.13745E-03 -0.26825E-04 2402 0.113E-02 0.621E-02
RMM: 13 -0.160096044213E+04 0.55637E-04 -0.83037E-05 2279 0.596E-03 0.365E-02
RMM: 14 -0.160096043177E+04 0.10357E-04 -0.39464E-05 1716 0.336E-03 0.245E-02
RMM: 15 -0.160096042455E+04 0.72243E-05 -0.12988E-05 1378 0.220E-03
1614 T= 1407. E= -.14733121E+04 F= -.16009604E+04 E0= -.16009536E+04 EK= 0.52213E+02 SP= 0.75E+02 SK= 0.89E-01
Information: wavefunction orthogonal band 1210 0.8949
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160042370104E+04 0.53673E+00 -0.13596E+00 2420 0.816E-01 0.566E-01
RMM: 2 -0.160045815944E+04 -0.34458E-01 -0.35998E-01 2910 0.315E-01 0.403E-01
RMM: 3 -0.160080041359E+04 -0.34225E+00 -0.68699E-02 2580 0.147E-01 0.388E+00
RMM: 4 -0.160052488825E+04 0.27553E+00 -0.29671E-02 2462 0.101E-01 0.149E+00
RMM: 5 -0.160047117065E+04 0.53718E-01 -0.13970E-02 2569 0.685E-02 0.609E-01
RMM: 6 -0.160049403384E+04 -0.22863E-01 -0.60492E-03 2540 0.429E-02 0.110E+00
RMM: 7 -0.160046641188E+04 0.27622E-01 -0.27867E-03 2490 0.279E-02 0.565E-01
RMM: 8 -0.160046900559E+04 -0.25937E-02 -0.35074E-03 2670 0.304E-02 0.486E-01
RMM: 9 -0.160046322754E+04 0.57780E-02 -0.21391E-03 2611 0.245E-02 0.223E-01
RMM: 10 -0.160046270778E+04 0.51977E-03 -0.12269E-03 2573 0.194E-02 0.189E-01
RMM: 11 -0.160046202753E+04 0.68025E-03 -0.78071E-04 2545 0.167E-02 0.149E-01
RMM: 12 -0.160046145681E+04 0.57072E-03 -0.29920E-04 2421 0.119E-02 0.560E-02
RMM: 13 -0.160046143191E+04 0.24900E-04 -0.77717E-05 2248 0.595E-03 0.378E-02
RMM: 14 -0.160046141976E+04 0.12151E-04 -0.27939E-05 1615 0.322E-03 0.256E-02
RMM: 15 -0.160046141475E+04 0.50124E-05 -0.11264E-05 1377 0.210E-03
1615 T= 1408. E= -.14732900E+04 F= -.16004614E+04 E0= -.16004519E+04 EK= 0.52239E+02 SP= 0.75E+02 SK= 0.12E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159974243309E+04 0.71899E+00 -0.14581E+00 2420 0.844E-01 0.567E-01
RMM: 2 -0.159978826007E+04 -0.45827E-01 -0.39536E-01 2905 0.326E-01 0.604E-01
RMM: 3 -0.160019971629E+04 -0.41146E+00 -0.71702E-02 2596 0.147E-01 0.412E+00
RMM: 4 -0.159985050881E+04 0.34921E+00 -0.37915E-02 2473 0.112E-01 0.149E+00
RMM: 5 -0.159979713194E+04 0.53377E-01 -0.14384E-02 2462 0.765E-02 0.925E-01
RMM: 6 -0.159985119109E+04 -0.54059E-01 -0.10001E-02 2651 0.470E-02 0.147E+00
RMM: 7 -0.159978984393E+04 0.61347E-01 -0.60131E-03 2534 0.413E-02 0.413E-01
RMM: 8 -0.159979661822E+04 -0.67743E-02 -0.41843E-03 2575 0.336E-02 0.552E-01
RMM: 9 -0.159978460795E+04 0.12010E-01 -0.21533E-03 2535 0.261E-02 0.240E-01
RMM: 10 -0.159978421234E+04 0.39561E-03 -0.11361E-03 2488 0.216E-02 0.207E-01
RMM: 11 -0.159978389652E+04 0.31582E-03 -0.73619E-04 2481 0.180E-02 0.121E-01
RMM: 12 -0.159978374514E+04 0.15138E-03 -0.29632E-04 2412 0.119E-02 0.689E-02
RMM: 13 -0.159978367496E+04 0.70180E-04 -0.83880E-05 2266 0.600E-03 0.451E-02
RMM: 14 -0.159978365091E+04 0.24055E-04 -0.33136E-05 1671 0.351E-03 0.226E-02
RMM: 15 -0.159978364807E+04 0.28397E-05 -0.11849E-05 1374 0.215E-03
1616 T= 1406. E= -.14732577E+04 F= -.15997836E+04 E0= -.15997744E+04 EK= 0.52175E+02 SP= 0.74E+02 SK= 0.16E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159930860891E+04 0.47504E+00 -0.14999E+00 2421 0.843E-01 0.571E-01
RMM: 2 -0.159944438049E+04 -0.13577E+00 -0.44546E-01 2903 0.334E-01 0.168E+00
RMM: 3 -0.159943885264E+04 0.55278E-02 -0.64854E-02 2631 0.142E-01 0.194E+00
RMM: 4 -0.159945350994E+04 -0.14657E-01 -0.42232E-02 2591 0.107E-01 0.177E+00
RMM: 5 -0.159943455716E+04 0.18953E-01 -0.16535E-02 2463 0.750E-02 0.171E+00
RMM: 6 -0.159936173003E+04 0.72827E-01 -0.56780E-03 2488 0.429E-02 0.651E-01
RMM: 7 -0.159935946965E+04 0.22604E-02 -0.49277E-03 2563 0.379E-02 0.444E-01
RMM: 8 -0.159935806785E+04 0.14018E-02 -0.33022E-03 2583 0.302E-02 0.415E-01
RMM: 9 -0.159935478976E+04 0.32781E-02 -0.16990E-03 2499 0.248E-02 0.206E-01
RMM: 10 -0.159935439309E+04 0.39667E-03 -0.10992E-03 2504 0.210E-02 0.200E-01
RMM: 11 -0.159935405211E+04 0.34099E-03 -0.57732E-04 2457 0.161E-02 0.112E-01
RMM: 12 -0.159935391874E+04 0.13337E-03 -0.22190E-04 2347 0.101E-02 0.535E-02
RMM: 13 -0.159935386396E+04 0.54781E-04 -0.73929E-05 2176 0.539E-03 0.384E-02
RMM: 14 -0.159935384632E+04 0.17641E-04 -0.28212E-05 1641 0.327E-03 0.183E-02
RMM: 15 -0.159935384030E+04 0.60218E-05 -0.12256E-05 1375 0.214E-03
1617 T= 1413. E= -.14732378E+04 F= -.15993538E+04 E0= -.15993471E+04 EK= 0.52428E+02 SP= 0.73E+02 SK= 0.20E+00
Information: wavefunction orthogonal band 1196 0.8907
Information: wavefunction orthogonal band 1210 0.8566
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159940396614E+04 -0.50120E-01 -0.14258E+00 2422 0.823E-01 0.591E-01
RMM: 2 -0.159962294035E+04 -0.21897E+00 -0.43929E-01 2913 0.324E-01 0.252E+00
RMM: 3 -0.159948111482E+04 0.14183E+00 -0.63399E-02 2584 0.143E-01 0.131E+00
RMM: 4 -0.159957493328E+04 -0.93818E-01 -0.34733E-02 2654 0.974E-02 0.149E+00
RMM: 5 -0.159955463287E+04 0.20300E-01 -0.15891E-02 2487 0.669E-02 0.234E+00
RMM: 6 -0.159945183860E+04 0.10279E+00 -0.95249E-03 2509 0.560E-02 0.416E-01
RMM: 7 -0.159945679720E+04 -0.49586E-02 -0.45085E-03 2506 0.394E-02 0.533E-01
RMM: 8 -0.159945447702E+04 0.23202E-02 -0.35609E-03 2555 0.318E-02 0.441E-01
RMM: 9 -0.159944915143E+04 0.53256E-02 -0.21412E-03 2550 0.259E-02 0.221E-01
RMM: 10 -0.159944824395E+04 0.90747E-03 -0.10474E-03 2466 0.209E-02 0.145E-01
RMM: 11 -0.159944824559E+04 -0.16364E-05 -0.44962E-04 2429 0.144E-02 0.106E-01
RMM: 12 -0.159944807728E+04 0.16831E-03 -0.19830E-04 2373 0.863E-03 0.619E-02
RMM: 13 -0.159944798246E+04 0.94821E-04 -0.64898E-05 2075 0.520E-03 0.301E-02
RMM: 14 -0.159944796354E+04 0.18923E-04 -0.26223E-05 1605 0.303E-03 0.206E-02
RMM: 15 -0.159944795951E+04 0.40236E-05 -0.12365E-05 1380 0.202E-03
1618 T= 1436. E= -.14732462E+04 F= -.15994480E+04 E0= -.15994450E+04 EK= 0.53259E+02 SP= 0.73E+02 SK= 0.24E+00
Information: wavefunction orthogonal band 1205 0.8960
Information: wavefunction orthogonal band 1206 0.8897
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159993315141E+04 -0.48519E+00 -0.13579E+00 2423 0.820E-01 0.606E-01
RMM: 2 -0.159998491405E+04 -0.51763E-01 -0.38552E-01 2931 0.308E-01 0.748E-01
RMM: 3 -0.160037133893E+04 -0.38642E+00 -0.70313E-02 2614 0.143E-01 0.397E+00
RMM: 4 -0.160008510558E+04 0.28623E+00 -0.48823E-02 2483 0.122E-01 0.212E+00
RMM: 5 -0.160006225823E+04 0.22847E-01 -0.21305E-02 2480 0.894E-02 0.181E+00
RMM: 6 -0.159999544918E+04 0.66809E-01 -0.90409E-03 2543 0.516E-02 0.864E-01
RMM: 7 -0.159997885766E+04 0.16592E-01 -0.58222E-03 2559 0.410E-02 0.348E-01
RMM: 8 -0.159998457905E+04 -0.57214E-02 -0.39497E-03 2565 0.312E-02 0.496E-01
RMM: 9 -0.159997357503E+04 0.11004E-01 -0.18903E-03 2495 0.255E-02 0.221E-01
RMM: 10 -0.159997316321E+04 0.41183E-03 -0.10702E-03 2496 0.205E-02 0.164E-01
RMM: 11 -0.159997322205E+04 -0.58842E-04 -0.70299E-04 2496 0.171E-02 0.151E-01
RMM: 12 -0.159997293177E+04 0.29028E-03 -0.31418E-04 2426 0.121E-02 0.835E-02
RMM: 13 -0.159997283802E+04 0.93750E-04 -0.10718E-04 2306 0.694E-03 0.495E-02
RMM: 14 -0.159997281889E+04 0.19129E-04 -0.41890E-05 1749 0.389E-03 0.270E-02
RMM: 15 -0.159997281216E+04 0.67237E-05 -0.16023E-05 1406 0.243E-03
1619 T= 1471. E= -.14732688E+04 F= -.15999728E+04 E0= -.15999760E+04 EK= 0.54579E+02 SP= 0.72E+02 SK= 0.27E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160054923989E+04 -0.57642E+00 -0.13582E+00 2421 0.821E-01 0.634E-01
RMM: 2 -0.160074542784E+04 -0.19619E+00 -0.39190E-01 2911 0.311E-01 0.204E+00
RMM: 3 -0.160067986587E+04 0.65562E-01 -0.64323E-02 2604 0.141E-01 0.205E+00
RMM: 4 -0.160076886541E+04 -0.89000E-01 -0.56883E-02 2624 0.115E-01 0.168E+00
RMM: 5 -0.160101906185E+04 -0.25020E+00 -0.42873E-02 2571 0.101E-01 0.462E+00
RMM: 6 -0.160059970083E+04 0.41936E+00 -0.24824E-02 2540 0.891E-02 0.610E-01
RMM: 7 -0.160059503978E+04 0.46611E-02 -0.10134E-02 2550 0.564E-02 0.437E-01
RMM: 8 -0.160059681264E+04 -0.17729E-02 -0.52208E-03 2558 0.364E-02 0.536E-01
RMM: 9 -0.160058950864E+04 0.73040E-02 -0.24408E-03 2476 0.300E-02 0.256E-01
RMM: 10 -0.160058925868E+04 0.24996E-03 -0.13127E-03 2473 0.226E-02 0.212E-01
RMM: 11 -0.160058880791E+04 0.45077E-03 -0.75300E-04 2474 0.178E-02 0.156E-01
RMM: 12 -0.160058851901E+04 0.28890E-03 -0.34198E-04 2435 0.127E-02 0.774E-02
RMM: 13 -0.160058845143E+04 0.67581E-04 -0.12470E-04 2319 0.749E-03 0.515E-02
RMM: 14 -0.160058842225E+04 0.29173E-04 -0.51362E-05 1896 0.438E-03 0.288E-02
RMM: 15 -0.160058841561E+04 0.66478E-05 -0.25456E-05 1592 0.282E-03
1620 T= 1510. E= -.14733000E+04 F= -.16005884E+04 E0= -.16006011E+04 EK= 0.56028E+02 SP= 0.71E+02 SK= 0.27E+00
Information: wavefunction orthogonal band 1209 0.8397
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160089052664E+04 -0.30210E+00 -0.13708E+00 2420 0.824E-01 0.629E-01
RMM: 2 -0.160146468609E+04 -0.57416E+00 -0.39364E-01 2857 0.321E-01 0.417E+00
RMM: 3 -0.160094284389E+04 0.52184E+00 -0.78011E-02 2527 0.159E-01 0.989E-01
RMM: 4 -0.160139512297E+04 -0.45228E+00 -0.73444E-02 2620 0.129E-01 0.358E+00
RMM: 5 -0.160108145755E+04 0.31367E+00 -0.37450E-02 2526 0.101E-01 0.232E+00
RMM: 6 -0.160093262951E+04 0.14883E+00 -0.17177E-02 2493 0.782E-02 0.420E-01
RMM: 7 -0.160094810870E+04 -0.15479E-01 -0.94102E-03 2621 0.465E-02 0.573E-01
RMM: 8 -0.160093219805E+04 0.15911E-01 -0.44600E-03 2507 0.356E-02 0.444E-01
RMM: 9 -0.160092925110E+04 0.29469E-02 -0.21116E-03 2483 0.283E-02 0.190E-01
RMM: 10 -0.160092897472E+04 0.27638E-03 -0.11192E-03 2448 0.216E-02 0.151E-01
RMM: 11 -0.160092890438E+04 0.70337E-04 -0.54988E-04 2441 0.155E-02 0.119E-01
RMM: 12 -0.160092879458E+04 0.10980E-03 -0.23084E-04 2366 0.968E-03 0.785E-02
RMM: 13 -0.160092866733E+04 0.12725E-03 -0.10231E-04 2336 0.601E-03 0.393E-02
RMM: 14 -0.160092865289E+04 0.14432E-04 -0.37463E-05 1685 0.367E-03 0.207E-02
RMM: 15 -0.160092865065E+04 0.22434E-05 -0.15567E-05 1424 0.239E-03
1621 T= 1543. E= -.14733138E+04 F= -.16009287E+04 E0= -.16009535E+04 EK= 0.57230E+02 SP= 0.70E+02 SK= 0.26E+00
Information: wavefunction orthogonal band 1202 0.8841
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160075884760E+04 0.16981E+00 -0.13969E+00 2421 0.827E-01 0.619E-01
RMM: 2 -0.160084947988E+04 -0.90632E-01 -0.38305E-01 2902 0.318E-01 0.131E+00
RMM: 3 -0.160094380773E+04 -0.94328E-01 -0.63491E-02 2623 0.140E-01 0.245E+00
RMM: 4 -0.160098451818E+04 -0.40710E-01 -0.46656E-02 2576 0.112E-01 0.167E+00
RMM: 5 -0.160101475945E+04 -0.30241E-01 -0.26506E-02 2520 0.851E-02 0.336E+00
RMM: 6 -0.160080238813E+04 0.21237E+00 -0.16129E-02 2526 0.719E-02 0.521E-01
RMM: 7 -0.160079971186E+04 0.26763E-02 -0.53256E-03 2502 0.462E-02 0.347E-01
RMM: 8 -0.160079922449E+04 0.48738E-03 -0.21051E-03 2466 0.283E-02 0.230E-01
RMM: 9 -0.160080312070E+04 -0.38962E-02 -0.20600E-03 2576 0.243E-02 0.355E-01
RMM: 10 -0.160080021383E+04 0.29069E-02 -0.16539E-03 2617 0.210E-02 0.262E-01
RMM: 11 -0.160079881671E+04 0.13971E-02 -0.77605E-04 2494 0.171E-02 0.143E-01
RMM: 12 -0.160079848332E+04 0.33339E-03 -0.28241E-04 2363 0.112E-02 0.906E-02
RMM: 13 -0.160079838802E+04 0.95298E-04 -0.90644E-05 2288 0.657E-03 0.385E-02
RMM: 14 -0.160079837187E+04 0.16151E-04 -0.37927E-05 1721 0.370E-03 0.237E-02
RMM: 15 -0.160079836940E+04 0.24733E-05 -0.15683E-05 1409 0.244E-03
1622 T= 1562. E= -.14733123E+04 F= -.16007984E+04 E0= -.16008347E+04 EK= 0.57952E+02 SP= 0.69E+02 SK= 0.23E+00
Information: wavefunction orthogonal band 1210 0.8870
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160020671237E+04 0.59166E+00 -0.14606E+00 2420 0.838E-01 0.575E-01
RMM: 2 -0.160032332820E+04 -0.11662E+00 -0.41832E-01 2924 0.326E-01 0.163E+00
RMM: 3 -0.160031561613E+04 0.77121E-02 -0.59142E-02 2596 0.138E-01 0.178E+00
RMM: 4 -0.160036875276E+04 -0.53137E-01 -0.36085E-02 2581 0.101E-01 0.181E+00
RMM: 5 -0.160038300632E+04 -0.14254E-01 -0.17756E-02 2482 0.744E-02 0.195E+00
RMM: 6 -0.160025263531E+04 0.13037E+00 -0.81010E-03 2561 0.507E-02 0.403E-01
RMM: 7 -0.160025724254E+04 -0.46072E-02 -0.48665E-03 2556 0.390E-02 0.416E-01
RMM: 8 -0.160025791415E+04 -0.67161E-03 -0.37504E-03 2591 0.311E-02 0.515E-01
RMM: 9 -0.160025062472E+04 0.72894E-02 -0.21736E-03 2536 0.271E-02 0.228E-01
RMM: 10 -0.160025023428E+04 0.39043E-03 -0.10759E-03 2471 0.211E-02 0.172E-01
RMM: 11 -0.160024994373E+04 0.29055E-03 -0.53821E-04 2438 0.155E-02 0.124E-01
RMM: 12 -0.160024980070E+04 0.14303E-03 -0.21611E-04 2353 0.996E-03 0.619E-02
RMM: 13 -0.160024972593E+04 0.74773E-04 -0.68512E-05 2133 0.541E-03 0.315E-02
RMM: 14 -0.160024971276E+04 0.13174E-04 -0.25497E-05 1589 0.295E-03 0.160E-02
RMM: 15 -0.160024971027E+04 0.24883E-05 -0.97973E-06 1374 0.191E-03
1623 T= 1569. E= -.14732957E+04 F= -.16002497E+04 E0= -.16002930E+04 EK= 0.58218E+02 SP= 0.69E+02 SK= 0.20E+00
Information: wavefunction orthogonal band 1210 0.8838
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159950416096E+04 0.74555E+00 -0.15094E+00 2420 0.854E-01 0.583E-01
RMM: 2 -0.159990788474E+04 -0.40372E+00 -0.45365E-01 2893 0.337E-01 0.338E+00
RMM: 3 -0.159956771461E+04 0.34017E+00 -0.74062E-02 2557 0.155E-01 0.112E+00
RMM: 4 -0.159979423021E+04 -0.22652E+00 -0.58206E-02 2651 0.115E-01 0.203E+00
RMM: 5 -0.159975637781E+04 0.37852E-01 -0.29928E-02 2517 0.886E-02 0.291E+00
RMM: 6 -0.159955153445E+04 0.20484E+00 -0.15696E-02 2496 0.737E-02 0.400E-01
RMM: 7 -0.159956418632E+04 -0.12652E-01 -0.89549E-03 2626 0.462E-02 0.536E-01
RMM: 8 -0.159955265402E+04 0.11532E-01 -0.44105E-03 2518 0.353E-02 0.471E-01
RMM: 9 -0.159954891918E+04 0.37348E-02 -0.21540E-03 2487 0.289E-02 0.199E-01
RMM: 10 -0.159954898169E+04 -0.62514E-04 -0.11775E-03 2467 0.220E-02 0.166E-01
RMM: 11 -0.159954870112E+04 0.28057E-03 -0.52343E-04 2425 0.154E-02 0.112E-01
RMM: 12 -0.159954857140E+04 0.12972E-03 -0.21658E-04 2351 0.971E-03 0.696E-02
RMM: 13 -0.159954848291E+04 0.88492E-04 -0.95078E-05 2325 0.595E-03 0.387E-02
RMM: 14 -0.159954847302E+04 0.98849E-05 -0.35495E-05 1683 0.360E-03
1624 T= 1571. E= -.14732760E+04 F= -.15995485E+04 E0= -.15995914E+04 EK= 0.58270E+02 SP= 0.68E+02 SK= 0.16E+00
Information: wavefunction orthogonal band 1207 0.8991
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159890633452E+04 0.64215E+00 -0.14632E+00 2420 0.841E-01 0.614E-01
RMM: 2 -0.159949113434E+04 -0.58480E+00 -0.46105E-01 2892 0.335E-01 0.421E+00
RMM: 3 -0.159897325205E+04 0.51788E+00 -0.82667E-02 2522 0.164E-01 0.116E+00
RMM: 4 -0.159928657732E+04 -0.31333E+00 -0.65802E-02 2639 0.123E-01 0.250E+00
RMM: 5 -0.159911353861E+04 0.17304E+00 -0.32795E-02 2514 0.933E-02 0.267E+00
RMM: 6 -0.159895761542E+04 0.15592E+00 -0.19443E-02 2530 0.798E-02 0.616E-01
RMM: 7 -0.159895939072E+04 -0.17753E-02 -0.70364E-03 2508 0.486E-02 0.482E-01
RMM: 8 -0.159895437516E+04 0.50156E-02 -0.38323E-03 2529 0.325E-02 0.437E-01
RMM: 9 -0.159895060369E+04 0.37715E-02 -0.19087E-03 2459 0.276E-02 0.206E-01
RMM: 10 -0.159895077879E+04 -0.17510E-03 -0.11957E-03 2466 0.225E-02 0.175E-01
RMM: 11 -0.159895043421E+04 0.34457E-03 -0.60143E-04 2444 0.162E-02 0.124E-01
RMM: 12 -0.159895027310E+04 0.16111E-03 -0.25943E-04 2388 0.107E-02 0.692E-02
RMM: 13 -0.159895017040E+04 0.10270E-03 -0.11643E-04 2379 0.629E-03 0.471E-02
RMM: 14 -0.159895011454E+04 0.55862E-04 -0.42163E-05 1731 0.399E-03 0.230E-02
RMM: 15 -0.159895010728E+04 0.72570E-05 -0.19694E-05 1481 0.266E-03
1625 T= 1573. E= -.14732671E+04 F= -.15989501E+04 E0= -.15989856E+04 EK= 0.58348E+02 SP= 0.67E+02 SK= 0.13E+00
Information: wavefunction orthogonal band 1206 0.8844
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159847684333E+04 0.47327E+00 -0.14589E+00 2421 0.842E-01 0.632E-01
RMM: 2 -0.159873769017E+04 -0.26085E+00 -0.44228E-01 2914 0.327E-01 0.272E+00
RMM: 3 -0.159856079177E+04 0.17690E+00 -0.64780E-02 2578 0.145E-01 0.138E+00
RMM: 4 -0.159868387096E+04 -0.12308E+00 -0.41672E-02 2545 0.111E-01 0.221E+00
RMM: 5 -0.159867718483E+04 0.66861E-02 -0.24342E-02 2522 0.823E-02 0.248E+00
RMM: 6 -0.159852870900E+04 0.14848E+00 -0.13836E-02 2516 0.682E-02 0.580E-01
RMM: 7 -0.159852704084E+04 0.16682E-02 -0.44491E-03 2517 0.416E-02 0.386E-01
RMM: 8 -0.159853300576E+04 -0.59649E-02 -0.40239E-03 2573 0.312E-02 0.559E-01
RMM: 9 -0.159852206889E+04 0.10937E-01 -0.24139E-03 2541 0.278E-02 0.199E-01
RMM: 10 -0.159852180655E+04 0.26235E-03 -0.10477E-03 2452 0.212E-02 0.178E-01
RMM: 11 -0.159852164090E+04 0.16564E-03 -0.66583E-04 2479 0.159E-02 0.123E-01
RMM: 12 -0.159852130748E+04 0.33342E-03 -0.26700E-04 2428 0.103E-02 0.697E-02
RMM: 13 -0.159852114069E+04 0.16680E-03 -0.89426E-05 2300 0.595E-03 0.345E-02
RMM: 14 -0.159852112102E+04 0.19671E-04 -0.34410E-05 1666 0.351E-03 0.216E-02
RMM: 15 -0.159852111581E+04 0.52028E-05 -0.13496E-05 1381 0.228E-03
1626 T= 1577. E= -.14732677E+04 F= -.15985211E+04 E0= -.15985441E+04 EK= 0.58517E+02 SP= 0.67E+02 SK= 0.10E+00
Information: wavefunction orthogonal band 1209 0.8881
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159810198307E+04 0.41914E+00 -0.14995E+00 2422 0.865E-01 0.680E-01
RMM: 2 -0.159830527410E+04 -0.20329E+00 -0.43778E-01 2919 0.328E-01 0.238E+00
RMM: 3 -0.159821826261E+04 0.87011E-01 -0.64672E-02 2598 0.144E-01 0.179E+00
RMM: 4 -0.159821306919E+04 0.51934E-02 -0.33177E-02 2521 0.106E-01 0.141E+00
RMM: 5 -0.159820208186E+04 0.10987E-01 -0.14654E-02 2481 0.708E-02 0.124E+00
RMM: 6 -0.159816227122E+04 0.39811E-01 -0.65569E-03 2538 0.436E-02 0.101E+00
RMM: 7 -0.159815251878E+04 0.97524E-02 -0.40248E-03 2501 0.381E-02 0.429E-01
RMM: 8 -0.159815679219E+04 -0.42734E-02 -0.41014E-03 2634 0.316E-02 0.529E-01
RMM: 9 -0.159814658001E+04 0.10212E-01 -0.23032E-03 2554 0.273E-02 0.198E-01
RMM: 10 -0.159814666521E+04 -0.85196E-04 -0.12443E-03 2494 0.228E-02 0.196E-01
RMM: 11 -0.159814652044E+04 0.14477E-03 -0.66626E-04 2478 0.167E-02 0.136E-01
RMM: 12 -0.159814612787E+04 0.39257E-03 -0.28306E-04 2418 0.108E-02 0.781E-02
RMM: 13 -0.159814599648E+04 0.13139E-03 -0.90706E-05 2299 0.636E-03 0.365E-02
RMM: 14 -0.159814596991E+04 0.26577E-04 -0.41098E-05 1719 0.368E-03 0.219E-02
RMM: 15 -0.159814596296E+04 0.69406E-05 -0.15229E-05 1399 0.240E-03
1627 T= 1581. E= -.14732742E+04 F= -.15981460E+04 E0= -.15981544E+04 EK= 0.58660E+02 SP= 0.66E+02 SK= 0.78E-01
Information: wavefunction orthogonal band 1210 0.8805
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159765146588E+04 0.49450E+00 -0.14988E+00 2420 0.880E-01 0.688E-01
RMM: 2 -0.159770135849E+04 -0.49893E-01 -0.40781E-01 2916 0.325E-01 0.882E-01
RMM: 3 -0.159830669082E+04 -0.60533E+00 -0.88558E-02 2533 0.166E-01 0.511E+00
RMM: 4 -0.159792750172E+04 0.37919E+00 -0.56105E-02 2496 0.132E-01 0.324E+00
RMM: 5 -0.159793499431E+04 -0.74926E-02 -0.29871E-02 2509 0.102E-01 0.275E+00
RMM: 6 -0.159771326756E+04 0.22173E+00 -0.13844E-02 2522 0.694E-02 0.743E-01
RMM: 7 -0.159770087735E+04 0.12390E-01 -0.65187E-03 2487 0.495E-02 0.562E-01
RMM: 8 -0.159770548419E+04 -0.46068E-02 -0.49982E-03 2548 0.372E-02 0.589E-01
RMM: 9 -0.159769418320E+04 0.11301E-01 -0.21200E-03 2470 0.281E-02 0.222E-01
RMM: 10 -0.159769444372E+04 -0.26052E-03 -0.13876E-03 2504 0.231E-02 0.204E-01
RMM: 11 -0.159769498765E+04 -0.54394E-03 -0.12928E-03 2591 0.200E-02 0.211E-01
RMM: 12 -0.159769376423E+04 0.12234E-02 -0.56757E-04 2481 0.146E-02 0.113E-01
RMM: 13 -0.159769357855E+04 0.18568E-03 -0.17695E-04 2362 0.896E-03 0.616E-02
RMM: 14 -0.159769353916E+04 0.39396E-04 -0.69890E-05 2121 0.497E-03 0.383E-02
RMM: 15 -0.159769352855E+04 0.10607E-04 -0.26104E-05 1609 0.309E-03 0.253E-02
RMM: 16 -0.159769351912E+04 0.94250E-05 -0.10801E-05 1376 0.205E-03
1628 T= 1581. E= -.14732685E+04 F= -.15976935E+04 E0= -.15976888E+04 EK= 0.58662E+02 SP= 0.66E+02 SK= 0.55E-01
Information: wavefunction orthogonal band 1201 0.8624
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159712293738E+04 0.57059E+00 -0.15181E+00 2420 0.899E-01 0.693E-01
RMM: 2 -0.159716197200E+04 -0.39035E-01 -0.38570E-01 2910 0.326E-01 0.449E-01
RMM: 3 -0.159786442658E+04 -0.70245E+00 -0.94633E-02 2565 0.164E-01 0.503E+00
RMM: 4 -0.159727548879E+04 0.58894E+00 -0.44042E-02 2454 0.123E-01 0.229E+00
RMM: 5 -0.159726375745E+04 0.11731E-01 -0.24929E-02 2520 0.944E-02 0.193E+00
RMM: 6 -0.159717356758E+04 0.90190E-01 -0.96631E-03 2594 0.523E-02 0.655E-01
RMM: 7 -0.159716629091E+04 0.72767E-02 -0.54209E-03 2510 0.419E-02 0.432E-01
RMM: 8 -0.159718080272E+04 -0.14512E-01 -0.42229E-03 2582 0.328E-02 0.623E-01
RMM: 9 -0.159716446271E+04 0.16340E-01 -0.27238E-03 2577 0.269E-02 0.304E-01
RMM: 10 -0.159716291690E+04 0.15458E-02 -0.14849E-03 2514 0.238E-02 0.219E-01
RMM: 11 -0.159716293875E+04 -0.21853E-04 -0.10970E-03 2520 0.208E-02 0.213E-01
RMM: 12 -0.159716235911E+04 0.57964E-03 -0.51178E-04 2460 0.151E-02 0.107E-01
RMM: 13 -0.159716221474E+04 0.14436E-03 -0.17068E-04 2349 0.877E-03 0.513E-02
RMM: 14 -0.159716217382E+04 0.40921E-04 -0.56532E-05 2018 0.475E-03 0.361E-02
RMM: 15 -0.159716216685E+04 0.69755E-05 -0.22846E-05 1538 0.285E-03
1629 T= 1577. E= -.14732603E+04 F= -.15971622E+04 E0= -.15971480E+04 EK= 0.58507E+02 SP= 0.65E+02 SK= 0.36E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159659762581E+04 0.56455E+00 -0.15506E+00 2420 0.914E-01 0.759E-01
RMM: 2 -0.159674651690E+04 -0.14889E+00 -0.38919E-01 2899 0.331E-01 0.220E+00
RMM: 3 -0.159680956473E+04 -0.63048E-01 -0.69898E-02 2562 0.149E-01 0.275E+00
RMM: 4 -0.159759901946E+04 -0.78945E+00 -0.69416E-02 2537 0.136E-01 0.591E+00
RMM: 5 -0.159664416066E+04 0.95486E+00 -0.35332E-02 2500 0.110E-01 0.701E-01
RMM: 6 -0.159665377905E+04 -0.96184E-02 -0.12649E-02 2536 0.704E-02 0.598E-01
RMM: 7 -0.159665119909E+04 0.25800E-02 -0.61126E-03 2517 0.410E-02 0.594E-01
RMM: 8 -0.159664562024E+04 0.55789E-02 -0.38887E-03 2544 0.334E-02 0.406E-01
RMM: 9 -0.159664053645E+04 0.50838E-02 -0.22271E-03 2530 0.247E-02 0.362E-01
RMM: 10 -0.159663852031E+04 0.20161E-02 -0.17108E-03 2573 0.240E-02 0.208E-01
RMM: 11 -0.159663876328E+04 -0.24297E-03 -0.10534E-03 2541 0.185E-02 0.186E-01
RMM: 12 -0.159663766486E+04 0.10984E-02 -0.43217E-04 2462 0.133E-02 0.940E-02
RMM: 13 -0.159663757254E+04 0.92316E-04 -0.15459E-04 2318 0.832E-03 0.597E-02
RMM: 14 -0.159663752002E+04 0.52523E-04 -0.53504E-05 1988 0.470E-03 0.326E-02
RMM: 15 -0.159663750499E+04 0.15025E-04 -0.22899E-05 1547 0.292E-03 0.207E-02
RMM: 16 -0.159663750166E+04 0.33369E-05 -0.10065E-05 1373 0.197E-03
1630 T= 1571. E= -.14732624E+04 F= -.15966375E+04 E0= -.15966169E+04 EK= 0.58274E+02 SP= 0.65E+02 SK= 0.22E-01
Information: wavefunction orthogonal band 1207 0.8860
Information: wavefunction orthogonal band 1209 0.8999
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159612460955E+04 0.51290E+00 -0.15631E+00 2420 0.925E-01 0.738E-01
RMM: 2 -0.159618302181E+04 -0.58412E-01 -0.38440E-01 2903 0.333E-01 0.685E-01
RMM: 3 -0.159704800640E+04 -0.86498E+00 -0.10366E-01 2579 0.166E-01 0.505E+00
RMM: 4 -0.159643572444E+04 0.61228E+00 -0.66750E-02 2500 0.144E-01 0.282E+00
RMM: 5 -0.159653956162E+04 -0.10384E+00 -0.42094E-02 2529 0.114E-01 0.410E+00
RMM: 6 -0.159617487284E+04 0.36469E+00 -0.18116E-02 2479 0.791E-02 0.728E-01
RMM: 7 -0.159617563994E+04 -0.76710E-03 -0.11549E-02 2570 0.597E-02 0.548E-01
RMM: 8 -0.159617714026E+04 -0.15003E-02 -0.60613E-03 2532 0.402E-02 0.675E-01
RMM: 9 -0.159616567880E+04 0.11461E-01 -0.25336E-03 2471 0.305E-02 0.280E-01
RMM: 10 -0.159616519993E+04 0.47886E-03 -0.13586E-03 2473 0.233E-02 0.231E-01
RMM: 11 -0.159616529766E+04 -0.97726E-04 -0.11646E-03 2548 0.201E-02 0.209E-01
RMM: 12 -0.159616468083E+04 0.61683E-03 -0.65388E-04 2511 0.160E-02 0.126E-01
RMM: 13 -0.159616437574E+04 0.30509E-03 -0.22920E-04 2375 0.102E-02 0.747E-02
RMM: 14 -0.159616430397E+04 0.71770E-04 -0.79647E-05 2255 0.599E-03 0.347E-02
RMM: 15 -0.159616429785E+04 0.61174E-05 -0.32695E-05 1653 0.344E-03
1631 T= 1564. E= -.14732575E+04 F= -.15961643E+04 E0= -.15961383E+04 EK= 0.58031E+02 SP= 0.65E+02 SK= 0.13E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159576881700E+04 0.39549E+00 -0.16142E+00 2420 0.939E-01 0.725E-01
RMM: 2 -0.159597324810E+04 -0.20443E+00 -0.39388E-01 2867 0.341E-01 0.247E+00
RMM: 3 -0.159591973759E+04 0.53511E-01 -0.73637E-02 2559 0.154E-01 0.229E+00
RMM: 4 -0.159592954569E+04 -0.98081E-02 -0.52626E-02 2570 0.122E-01 0.168E+00
RMM: 5 -0.159590153487E+04 0.28011E-01 -0.20783E-02 2465 0.836E-02 0.188E+00
RMM: 6 -0.159583690004E+04 0.64635E-01 -0.98308E-03 2559 0.515E-02 0.122E+00
RMM: 7 -0.159581493242E+04 0.21968E-01 -0.59811E-03 2539 0.445E-02 0.403E-01
RMM: 8 -0.159582426483E+04 -0.93324E-02 -0.50373E-03 2613 0.345E-02 0.686E-01
RMM: 9 -0.159580988275E+04 0.14382E-01 -0.27875E-03 2525 0.311E-02 0.304E-01
RMM: 10 -0.159580947133E+04 0.41142E-03 -0.18494E-03 2538 0.267E-02 0.251E-01
RMM: 11 -0.159580923862E+04 0.23270E-03 -0.10065E-03 2496 0.198E-02 0.187E-01
RMM: 12 -0.159580857735E+04 0.66127E-03 -0.43894E-04 2448 0.136E-02 0.922E-02
RMM: 13 -0.159580840143E+04 0.17592E-03 -0.13803E-04 2319 0.809E-03 0.449E-02
RMM: 14 -0.159580838732E+04 0.14107E-04 -0.47711E-05 1812 0.416E-03 0.277E-02
RMM: 15 -0.159580837914E+04 0.81773E-05 -0.18686E-05 1487 0.257E-03
1632 T= 1559. E= -.14732499E+04 F= -.15958084E+04 E0= -.15957788E+04 EK= 0.57845E+02 SP= 0.65E+02 SK= 0.61E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159566151642E+04 0.14687E+00 -0.16594E+00 2420 0.945E-01 0.684E-01
RMM: 2 -0.159571445280E+04 -0.52936E-01 -0.40530E-01 2886 0.343E-01 0.930E-01
RMM: 3 -0.159621397190E+04 -0.49952E+00 -0.86884E-02 2579 0.163E-01 0.452E+00
RMM: 4 -0.159594754804E+04 0.26642E+00 -0.55567E-02 2527 0.127E-01 0.309E+00
RMM: 5 -0.159573680298E+04 0.21075E+00 -0.25061E-02 2478 0.996E-02 0.122E+00
RMM: 6 -0.159576321569E+04 -0.26413E-01 -0.11742E-02 2585 0.554E-02 0.139E+00
RMM: 7 -0.159571836197E+04 0.44854E-01 -0.80624E-03 2555 0.470E-02 0.602E-01
RMM: 8 -0.159571004998E+04 0.83120E-02 -0.52293E-03 2558 0.393E-02 0.582E-01
RMM: 9 -0.159570378089E+04 0.62691E-02 -0.20750E-03 2461 0.290E-02 0.229E-01
RMM: 10 -0.159570401725E+04 -0.23636E-03 -0.14914E-03 2501 0.244E-02 0.240E-01
RMM: 11 -0.159570403604E+04 -0.18782E-04 -0.10169E-03 2513 0.200E-02 0.179E-01
RMM: 12 -0.159570334618E+04 0.68985E-03 -0.46268E-04 2460 0.136E-02 0.910E-02
RMM: 13 -0.159570313059E+04 0.21559E-03 -0.14260E-04 2326 0.781E-03 0.596E-02
RMM: 14 -0.159570308662E+04 0.43971E-04 -0.53622E-05 1954 0.463E-03 0.342E-02
RMM: 15 -0.159570307368E+04 0.12945E-04 -0.24495E-05 1573 0.295E-03 0.245E-02
RMM: 16 -0.159570306891E+04 0.47622E-05 -0.98524E-06 1372 0.198E-03
1633 T= 1559. E= -.14732477E+04 F= -.15957031E+04 E0= -.15956719E+04 EK= 0.57848E+02 SP= 0.65E+02 SK= 0.20E-02
Information: wavefunction orthogonal band 1210 0.8909
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159586486568E+04 -0.16179E+00 -0.16588E+00 2421 0.932E-01 0.667E-01
RMM: 2 -0.159592567115E+04 -0.60805E-01 -0.42958E-01 2893 0.344E-01 0.992E-01
RMM: 3 -0.159636265697E+04 -0.43699E+00 -0.77042E-02 2578 0.154E-01 0.413E+00
RMM: 4 -0.159597889880E+04 0.38376E+00 -0.36119E-02 2483 0.113E-01 0.128E+00
RMM: 5 -0.159605532635E+04 -0.76428E-01 -0.19256E-02 2559 0.754E-02 0.250E+00
RMM: 6 -0.159591935784E+04 0.13597E+00 -0.10102E-02 2508 0.572E-02 0.716E-01
RMM: 7 -0.159591499872E+04 0.43591E-02 -0.50478E-03 2504 0.435E-02 0.477E-01
RMM: 8 -0.159592228831E+04 -0.72896E-02 -0.44312E-03 2595 0.329E-02 0.581E-01
RMM: 9 -0.159591047703E+04 0.11811E-01 -0.22790E-03 2547 0.263E-02 0.237E-01
RMM: 10 -0.159591019792E+04 0.27912E-03 -0.12509E-03 2497 0.223E-02 0.226E-01
RMM: 11 -0.159590985576E+04 0.34215E-03 -0.75156E-04 2471 0.184E-02 0.133E-01
RMM: 12 -0.159590979865E+04 0.57107E-04 -0.37100E-04 2445 0.127E-02 0.105E-01
RMM: 13 -0.159590958951E+04 0.20915E-03 -0.13452E-04 2322 0.768E-03 0.567E-02
RMM: 14 -0.159590955058E+04 0.38927E-04 -0.49252E-05 1888 0.451E-03 0.301E-02
RMM: 15 -0.159590954601E+04 0.45731E-05 -0.22743E-05 1554 0.284E-03
1634 T= 1566. E= -.14732532E+04 F= -.15959095E+04 E0= -.15958777E+04 EK= 0.58099E+02 SP= 0.65E+02 SK= 0.11E-03
Information: wavefunction orthogonal band 1208 0.8912
Information: wavefunction orthogonal band 1209 0.8847
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159623576067E+04 -0.32621E+00 -0.16072E+00 2420 0.922E-01 0.671E-01
RMM: 2 -0.159629018523E+04 -0.54425E-01 -0.41247E-01 2896 0.338E-01 0.647E-01
RMM: 3 -0.159698244459E+04 -0.69226E+00 -0.92359E-02 2581 0.161E-01 0.473E+00
RMM: 4 -0.159644472665E+04 0.53772E+00 -0.55633E-02 2475 0.134E-01 0.276E+00
RMM: 5 -0.159655566806E+04 -0.11094E+00 -0.34499E-02 2515 0.105E-01 0.311E+00
RMM: 6 -0.159629642440E+04 0.25924E+00 -0.13927E-02 2516 0.676E-02 0.932E-01
RMM: 7 -0.159629275161E+04 0.36728E-02 -0.87954E-03 2532 0.534E-02 0.531E-01
RMM: 8 -0.159628452293E+04 0.82287E-02 -0.44014E-03 2502 0.362E-02 0.535E-01
RMM: 9 -0.159627951414E+04 0.50088E-02 -0.17353E-03 2442 0.269E-02 0.233E-01
RMM: 10 -0.159627928402E+04 0.23012E-03 -0.11176E-03 2470 0.216E-02 0.215E-01
RMM: 11 -0.159627930272E+04 -0.18701E-04 -0.91848E-04 2521 0.192E-02 0.164E-01
RMM: 12 -0.159627911754E+04 0.18518E-03 -0.54728E-04 2501 0.146E-02 0.113E-01
RMM: 13 -0.159627879172E+04 0.32583E-03 -0.18463E-04 2345 0.879E-03 0.658E-02
RMM: 14 -0.159627873016E+04 0.61561E-04 -0.61062E-05 2035 0.500E-03 0.323E-02
RMM: 15 -0.159627872047E+04 0.96899E-05 -0.24425E-05 1577 0.307E-03
1635 T= 1575. E= -.14732809E+04 F= -.15962787E+04 E0= -.15962463E+04 EK= 0.58427E+02 SP= 0.65E+02 SK= 0.81E-03
Information: wavefunction orthogonal band 1205 0.8830
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159643101149E+04 -0.15228E+00 -0.15697E+00 2421 0.918E-01 0.675E-01
RMM: 2 -0.159658193940E+04 -0.15093E+00 -0.39300E-01 2882 0.336E-01 0.185E+00
RMM: 3 -0.159660032539E+04 -0.18386E-01 -0.66514E-02 2618 0.145E-01 0.249E+00
RMM: 4 -0.159690569326E+04 -0.30537E+00 -0.62941E-02 2565 0.124E-01 0.330E+00
RMM: 5 -0.159671078309E+04 0.19491E+00 -0.35121E-02 2528 0.988E-02 0.284E+00
RMM: 6 -0.159648301807E+04 0.22777E+00 -0.20231E-02 2532 0.820E-02 0.720E-01
RMM: 7 -0.159648424763E+04 -0.12296E-02 -0.96098E-03 2566 0.520E-02 0.568E-01
RMM: 8 -0.159647749958E+04 0.67481E-02 -0.47293E-03 2524 0.355E-02 0.525E-01
RMM: 9 -0.159647155406E+04 0.59455E-02 -0.19560E-03 2437 0.282E-02 0.211E-01
RMM: 10 -0.159647172103E+04 -0.16697E-03 -0.13454E-03 2489 0.237E-02 0.212E-01
RMM: 11 -0.159647151718E+04 0.20386E-03 -0.79324E-04 2474 0.187E-02 0.181E-01
RMM: 12 -0.159647122385E+04 0.29332E-03 -0.38275E-04 2426 0.132E-02 0.896E-02
RMM: 13 -0.159647110941E+04 0.11444E-03 -0.13893E-04 2315 0.802E-03 0.430E-02
RMM: 14 -0.159647108936E+04 0.20048E-04 -0.50930E-05 1916 0.447E-03 0.277E-02
RMM: 15 -0.159647109087E+04 -0.15085E-05 -0.27252E-05 1601 0.292E-03
1636 T= 1578. E= -.14732907E+04 F= -.15964711E+04 E0= -.15964413E+04 EK= 0.58524E+02 SP= 0.65E+02 SK= 0.50E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159629555690E+04 0.17553E+00 -0.15756E+00 2420 0.914E-01 0.720E-01
RMM: 2 -0.159639663935E+04 -0.10108E+00 -0.38844E-01 2891 0.336E-01 0.134E+00
RMM: 3 -0.159660479735E+04 -0.20816E+00 -0.72986E-02 2580 0.150E-01 0.334E+00
RMM: 4 -0.159654505088E+04 0.59746E-01 -0.56331E-02 2509 0.132E-01 0.257E+00
RMM: 5 -0.159665545899E+04 -0.11041E+00 -0.33717E-02 2505 0.103E-01 0.356E+00
RMM: 6 -0.159635836628E+04 0.29709E+00 -0.15214E-02 2490 0.717E-02 0.101E+00
RMM: 7 -0.159633759532E+04 0.20771E-01 -0.63725E-03 2474 0.544E-02 0.392E-01
RMM: 8 -0.159634041082E+04 -0.28155E-02 -0.38043E-03 2534 0.346E-02 0.425E-01
RMM: 9 -0.159634307733E+04 -0.26665E-02 -0.29823E-03 2573 0.275E-02 0.427E-01
RMM: 10 -0.159633669326E+04 0.63841E-02 -0.20749E-03 2564 0.261E-02 0.239E-01
RMM: 11 -0.159633629709E+04 0.39618E-03 -0.10291E-03 2486 0.201E-02 0.191E-01
RMM: 12 -0.159633571998E+04 0.57710E-03 -0.49878E-04 2455 0.147E-02 0.120E-01
RMM: 13 -0.159633555321E+04 0.16678E-03 -0.18156E-04 2321 0.927E-03 0.620E-02
RMM: 14 -0.159633550083E+04 0.52377E-04 -0.56975E-05 2067 0.519E-03 0.263E-02
RMM: 15 -0.159633549722E+04 0.36051E-05 -0.22064E-05 1523 0.288E-03
1637 T= 1570. E= -.14732843E+04 F= -.15963355E+04 E0= -.15963127E+04 EK= 0.58235E+02 SP= 0.65E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 1203 0.8940
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159594508616E+04 0.39041E+00 -0.15689E+00 2420 0.909E-01 0.666E-01
RMM: 2 -0.159600135530E+04 -0.56269E-01 -0.38581E-01 2891 0.334E-01 0.959E-01
RMM: 3 -0.159640462487E+04 -0.40327E+00 -0.74197E-02 2603 0.151E-01 0.411E+00
RMM: 4 -0.159614026531E+04 0.26436E+00 -0.34290E-02 2463 0.112E-01 0.262E+00
RMM: 5 -0.159602640888E+04 0.11386E+00 -0.14893E-02 2502 0.732E-02 0.127E+00
RMM: 6 -0.159599726250E+04 0.29146E-01 -0.92087E-03 2539 0.552E-02 0.572E-01
RMM: 7 -0.159599081818E+04 0.64443E-02 -0.39829E-03 2484 0.365E-02 0.503E-01
RMM: 8 -0.159599047427E+04 0.34391E-03 -0.23999E-03 2503 0.290E-02 0.353E-01
RMM: 9 -0.159599180303E+04 -0.13288E-02 -0.23269E-03 2629 0.234E-02 0.383E-01
RMM: 10 -0.159598618383E+04 0.56192E-02 -0.16898E-03 2609 0.231E-02 0.197E-01
RMM: 11 -0.159598622122E+04 -0.37389E-04 -0.97134E-04 2538 0.186E-02 0.171E-01
RMM: 12 -0.159598566411E+04 0.55711E-03 -0.46196E-04 2474 0.134E-02 0.886E-02
RMM: 13 -0.159598542605E+04 0.23806E-03 -0.13696E-04 2324 0.797E-03 0.519E-02
RMM: 14 -0.159598538990E+04 0.36160E-04 -0.43718E-05 1828 0.427E-03 0.283E-02
RMM: 15 -0.159598538247E+04 0.74275E-05 -0.16597E-05 1420 0.261E-03
1638 T= 1555. E= -.14732629E+04 F= -.15959854E+04 E0= -.15959702E+04 EK= 0.57681E+02 SP= 0.65E+02 SK= 0.21E-01
Information: wavefunction orthogonal band 1209 0.8885
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159563027517E+04 0.35511E+00 -0.15262E+00 2420 0.897E-01 0.658E-01
RMM: 2 -0.159569080781E+04 -0.60533E-01 -0.38374E-01 2906 0.331E-01 0.968E-01
RMM: 3 -0.159608022036E+04 -0.38941E+00 -0.70569E-02 2619 0.146E-01 0.399E+00
RMM: 4 -0.159575470281E+04 0.32552E+00 -0.38236E-02 2480 0.115E-01 0.132E+00
RMM: 5 -0.159582641705E+04 -0.71714E-01 -0.20681E-02 2515 0.804E-02 0.240E+00
RMM: 6 -0.159568416078E+04 0.14226E+00 -0.99491E-03 2504 0.560E-02 0.934E-01
RMM: 7 -0.159567248699E+04 0.11674E-01 -0.48878E-03 2487 0.446E-02 0.365E-01
RMM: 8 -0.159569407912E+04 -0.21592E-01 -0.50631E-03 2601 0.350E-02 0.711E-01
RMM: 9 -0.159567105876E+04 0.23020E-01 -0.28500E-03 2564 0.285E-02 0.228E-01
RMM: 10 -0.159567084758E+04 0.21118E-03 -0.12805E-03 2480 0.228E-02 0.172E-01
RMM: 11 -0.159567102966E+04 -0.18208E-03 -0.92053E-04 2522 0.185E-02 0.171E-01
RMM: 12 -0.159567063463E+04 0.39503E-03 -0.43526E-04 2481 0.131E-02 0.922E-02
RMM: 13 -0.159567038738E+04 0.24724E-03 -0.14512E-04 2333 0.766E-03 0.563E-02
RMM: 14 -0.159567033273E+04 0.54650E-04 -0.51063E-05 1911 0.461E-03 0.330E-02
RMM: 15 -0.159567032260E+04 0.10132E-04 -0.23215E-05 1563 0.286E-03 0.200E-02
RMM: 16 -0.159567032134E+04 0.12603E-05 -0.91466E-06 1371 0.186E-03
1639 T= 1539. E= -.14732510E+04 F= -.15956703E+04 E0= -.15956600E+04 EK= 0.57103E+02 SP= 0.65E+02 SK= 0.29E-01
Information: wavefunction orthogonal band 1210 0.8877
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159552119014E+04 0.14913E+00 -0.14845E+00 2420 0.875E-01 0.601E-01
RMM: 2 -0.159557012135E+04 -0.48931E-01 -0.38300E-01 2895 0.327E-01 0.889E-01
RMM: 3 -0.159598121986E+04 -0.41110E+00 -0.71617E-02 2568 0.151E-01 0.416E+00
RMM: 4 -0.159567838471E+04 0.30284E+00 -0.40816E-02 2534 0.112E-01 0.222E+00
RMM: 5 -0.159565423631E+04 0.24148E-01 -0.20008E-02 2501 0.849E-02 0.194E+00
RMM: 6 -0.159559218982E+04 0.62046E-01 -0.10060E-02 2526 0.539E-02 0.867E-01
RMM: 7 -0.159556698642E+04 0.25203E-01 -0.45512E-03 2474 0.418E-02 0.420E-01
RMM: 8 -0.159557313379E+04 -0.61474E-02 -0.37955E-03 2559 0.312E-02 0.624E-01
RMM: 9 -0.159556195508E+04 0.11179E-01 -0.21337E-03 2528 0.265E-02 0.215E-01
RMM: 10 -0.159556213547E+04 -0.18039E-03 -0.12393E-03 2524 0.211E-02 0.209E-01
RMM: 11 -0.159556214894E+04 -0.13473E-04 -0.87652E-04 2525 0.182E-02 0.169E-01
RMM: 12 -0.159556148755E+04 0.66139E-03 -0.47243E-04 2482 0.139E-02 0.110E-01
RMM: 13 -0.159556135657E+04 0.13098E-03 -0.15719E-04 2340 0.845E-03 0.619E-02
RMM: 14 -0.159556129834E+04 0.58231E-04 -0.57704E-05 2003 0.481E-03 0.335E-02
RMM: 15 -0.159556129136E+04 0.69776E-05 -0.22816E-05 1548 0.291E-03
1640 T= 1528. E= -.14732362E+04 F= -.15955613E+04 E0= -.15955530E+04 EK= 0.56700E+02 SP= 0.66E+02 SK= 0.36E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159573582128E+04 -0.17452E+00 -0.14676E+00 2420 0.862E-01 0.594E-01
RMM: 2 -0.159578342561E+04 -0.47604E-01 -0.38157E-01 2899 0.327E-01 0.826E-01
RMM: 3 -0.159616284711E+04 -0.37942E+00 -0.70214E-02 2562 0.149E-01 0.394E+00
RMM: 4 -0.159587584585E+04 0.28700E+00 -0.38324E-02 2509 0.109E-01 0.197E+00
RMM: 5 -0.159587558371E+04 0.26214E-03 -0.16847E-02 2498 0.780E-02 0.192E+00
RMM: 6 -0.159579931208E+04 0.76272E-01 -0.94903E-03 2572 0.517E-02 0.759E-01
RMM: 7 -0.159577901374E+04 0.20298E-01 -0.45023E-03 2480 0.409E-02 0.397E-01
RMM: 8 -0.159579096915E+04 -0.11955E-01 -0.38303E-03 2567 0.319E-02 0.617E-01
RMM: 9 -0.159577693305E+04 0.14036E-01 -0.22608E-03 2537 0.268E-02 0.258E-01
RMM: 10 -0.159577664955E+04 0.28350E-03 -0.11439E-03 2491 0.214E-02 0.190E-01
RMM: 11 -0.159577680035E+04 -0.15081E-03 -0.98573E-04 2541 0.193E-02 0.175E-01
RMM: 12 -0.159577631201E+04 0.48834E-03 -0.45974E-04 2459 0.140E-02 0.108E-01
RMM: 13 -0.159577611181E+04 0.20021E-03 -0.14006E-04 2323 0.797E-03 0.473E-02
RMM: 14 -0.159577608690E+04 0.24911E-04 -0.47891E-05 1854 0.445E-03 0.254E-02
RMM: 15 -0.159577608436E+04 0.25396E-05 -0.20042E-05 1487 0.270E-03
1641 T= 1525. E= -.14732300E+04 F= -.15957761E+04 E0= -.15957673E+04 EK= 0.56587E+02 SP= 0.66E+02 SK= 0.42E-01
Information: wavefunction orthogonal band 1205 0.8702
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159630489558E+04 -0.52881E+00 -0.14588E+00 2420 0.865E-01 0.626E-01
RMM: 2 -0.159634548546E+04 -0.40590E-01 -0.37210E-01 2902 0.323E-01 0.694E-01
RMM: 3 -0.159687248930E+04 -0.52700E+00 -0.82517E-02 2546 0.161E-01 0.513E+00
RMM: 4 -0.159652396370E+04 0.34853E+00 -0.45258E-02 2521 0.118E-01 0.197E+00
RMM: 5 -0.159641149392E+04 0.11247E+00 -0.20769E-02 2491 0.879E-02 0.192E+00
RMM: 6 -0.159638069935E+04 0.30795E-01 -0.10388E-02 2531 0.549E-02 0.109E+00
RMM: 7 -0.159635152041E+04 0.29179E-01 -0.52711E-03 2501 0.435E-02 0.461E-01
RMM: 8 -0.159635879467E+04 -0.72743E-02 -0.45645E-03 2584 0.343E-02 0.621E-01
RMM: 9 -0.159634489058E+04 0.13904E-01 -0.22422E-03 2515 0.279E-02 0.249E-01
RMM: 10 -0.159634466904E+04 0.22154E-03 -0.12897E-03 2513 0.222E-02 0.212E-01
RMM: 11 -0.159634473606E+04 -0.67022E-04 -0.10020E-03 2554 0.193E-02 0.164E-01
RMM: 12 -0.159634428053E+04 0.45553E-03 -0.48978E-04 2492 0.137E-02 0.951E-02
RMM: 13 -0.159634406007E+04 0.22046E-03 -0.14585E-04 2324 0.789E-03 0.553E-02
RMM: 14 -0.159634401181E+04 0.48263E-04 -0.53410E-05 1943 0.472E-03 0.259E-02
RMM: 15 -0.159634401022E+04 0.15899E-05 -0.23927E-05 1557 0.284E-03
1642 T= 1531. E= -.14732399E+04 F= -.15963440E+04 E0= -.15963314E+04 EK= 0.56786E+02 SP= 0.66E+02 SK= 0.49E-01
Information: wavefunction orthogonal band 1208 0.8962
Information: wavefunction orthogonal band 1209 0.8820
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159714795446E+04 -0.80394E+00 -0.14144E+00 2420 0.863E-01 0.661E-01
RMM: 2 -0.159721795633E+04 -0.70002E-01 -0.35649E-01 2901 0.317E-01 0.118E+00
RMM: 3 -0.159745069505E+04 -0.23274E+00 -0.63677E-02 2621 0.140E-01 0.331E+00
RMM: 4 -0.159725763965E+04 0.19306E+00 -0.35352E-02 2477 0.111E-01 0.159E+00
RMM: 5 -0.159730583046E+04 -0.48191E-01 -0.18318E-02 2494 0.796E-02 0.224E+00
RMM: 6 -0.159720974719E+04 0.96083E-01 -0.93248E-03 2510 0.541E-02 0.968E-01
RMM: 7 -0.159718591939E+04 0.23828E-01 -0.44676E-03 2480 0.430E-02 0.315E-01
RMM: 8 -0.159719386626E+04 -0.79469E-02 -0.32886E-03 2573 0.303E-02 0.454E-01
RMM: 9 -0.159718794252E+04 0.59237E-02 -0.23158E-03 2580 0.241E-02 0.335E-01
RMM: 10 -0.159718524196E+04 0.27006E-02 -0.14063E-03 2546 0.225E-02 0.205E-01
RMM: 11 -0.159718504446E+04 0.19750E-03 -0.76802E-04 2476 0.176E-02 0.135E-01
RMM: 12 -0.159718475761E+04 0.28685E-03 -0.31807E-04 2441 0.118E-02 0.897E-02
RMM: 13 -0.159718454091E+04 0.21670E-03 -0.10997E-04 2307 0.699E-03 0.398E-02
RMM: 14 -0.159718451664E+04 0.24271E-04 -0.33295E-05 1678 0.379E-03 0.212E-02
RMM: 15 -0.159718451522E+04 0.14286E-05 -0.12558E-05 1383 0.221E-03
1643 T= 1542. E= -.14732649E+04 F= -.15971845E+04 E0= -.15971659E+04 EK= 0.57213E+02 SP= 0.67E+02 SK= 0.58E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159799339098E+04 -0.80887E+00 -0.14247E+00 2420 0.856E-01 0.664E-01
RMM: 2 -0.159804916555E+04 -0.55775E-01 -0.37185E-01 2917 0.318E-01 0.852E-01
RMM: 3 -0.159853600068E+04 -0.48684E+00 -0.76070E-02 2599 0.149E-01 0.447E+00
RMM: 4 -0.159811240774E+04 0.42359E+00 -0.39085E-02 2460 0.118E-01 0.141E+00
RMM: 5 -0.159813070681E+04 -0.18299E-01 -0.17596E-02 2551 0.752E-02 0.197E+00
RMM: 6 -0.159804723404E+04 0.83473E-01 -0.80847E-03 2496 0.504E-02 0.949E-01
RMM: 7 -0.159803483489E+04 0.12399E-01 -0.46912E-03 2511 0.421E-02 0.364E-01
RMM: 8 -0.159804596949E+04 -0.11135E-01 -0.36394E-03 2569 0.319E-02 0.607E-01
RMM: 9 -0.159803287874E+04 0.13091E-01 -0.20744E-03 2542 0.252E-02 0.210E-01
RMM: 10 -0.159803330300E+04 -0.42426E-03 -0.12486E-03 2505 0.222E-02 0.215E-01
RMM: 11 -0.159803325872E+04 0.44282E-04 -0.10314E-03 2567 0.185E-02 0.153E-01
RMM: 12 -0.159803238176E+04 0.87696E-03 -0.38462E-04 2452 0.122E-02 0.811E-02
RMM: 13 -0.159803221894E+04 0.16282E-03 -0.11246E-04 2307 0.706E-03 0.428E-02
RMM: 14 -0.159803219290E+04 0.26040E-04 -0.43587E-05 1734 0.391E-03 0.290E-02
RMM: 15 -0.159803219142E+04 0.14852E-05 -0.16771E-05 1430 0.254E-03
1644 T= 1553. E= -.14732969E+04 F= -.15980322E+04 E0= -.15980078E+04 EK= 0.57597E+02 SP= 0.67E+02 SK= 0.71E-01
Information: wavefunction orthogonal band 1208 0.8999
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159848733637E+04 -0.45514E+00 -0.14481E+00 2420 0.853E-01 0.655E-01
RMM: 2 -0.159855387899E+04 -0.66543E-01 -0.39250E-01 2921 0.322E-01 0.120E+00
RMM: 3 -0.159881185139E+04 -0.25797E+00 -0.65789E-02 2588 0.144E-01 0.347E+00
RMM: 4 -0.159856845800E+04 0.24339E+00 -0.27407E-02 2472 0.101E-01 0.152E+00
RMM: 5 -0.159858507083E+04 -0.16613E-01 -0.12834E-02 2514 0.683E-02 0.155E+00
RMM: 6 -0.159854881385E+04 0.36257E-01 -0.73759E-03 2602 0.434E-02 0.660E-01
RMM: 7 -0.159853249420E+04 0.16320E-01 -0.39948E-03 2500 0.373E-02 0.430E-01
RMM: 8 -0.159853810624E+04 -0.56120E-02 -0.35569E-03 2604 0.309E-02 0.504E-01
RMM: 9 -0.159853000884E+04 0.80974E-02 -0.20700E-03 2565 0.248E-02 0.280E-01
RMM: 10 -0.159852886947E+04 0.11394E-02 -0.11862E-03 2521 0.211E-02 0.202E-01
RMM: 11 -0.159852854843E+04 0.32104E-03 -0.75828E-04 2498 0.178E-02 0.135E-01
RMM: 12 -0.159852835898E+04 0.18945E-03 -0.31542E-04 2439 0.121E-02 0.966E-02
RMM: 13 -0.159852825166E+04 0.10732E-03 -0.10854E-04 2311 0.697E-03 0.535E-02
RMM: 14 -0.159852821405E+04 0.37605E-04 -0.38755E-05 1762 0.417E-03 0.275E-02
RMM: 15 -0.159852821162E+04 0.24308E-05 -0.14876E-05 1378 0.249E-03
1645 T= 1553. E= -.14732997E+04 F= -.15985282E+04 E0= -.15984995E+04 EK= 0.57608E+02 SP= 0.68E+02 SK= 0.88E-01
Information: wavefunction orthogonal band 1210 0.8967
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159853702066E+04 -0.88066E-02 -0.14917E+00 2420 0.866E-01 0.644E-01
RMM: 2 -0.159860297370E+04 -0.65953E-01 -0.39222E-01 2900 0.327E-01 0.902E-01
RMM: 3 -0.159898548493E+04 -0.38251E+00 -0.77013E-02 2636 0.149E-01 0.413E+00
RMM: 4 -0.159872581394E+04 0.25967E+00 -0.52908E-02 2505 0.124E-01 0.191E+00
RMM: 5 -0.159873870023E+04 -0.12886E-01 -0.24942E-02 2506 0.904E-02 0.240E+00
RMM: 6 -0.159859398954E+04 0.14471E+00 -0.10020E-02 2485 0.576E-02 0.100E+00
RMM: 7 -0.159858325284E+04 0.10737E-01 -0.72508E-03 2545 0.492E-02 0.434E-01
RMM: 8 -0.159858974376E+04 -0.64909E-02 -0.44650E-03 2565 0.338E-02 0.558E-01
RMM: 9 -0.159857927719E+04 0.10467E-01 -0.25884E-03 2536 0.290E-02 0.289E-01
RMM: 10 -0.159857855224E+04 0.72495E-03 -0.13022E-03 2491 0.230E-02 0.205E-01
RMM: 11 -0.159857883472E+04 -0.28248E-03 -0.10774E-03 2557 0.196E-02 0.227E-01
RMM: 12 -0.159857805638E+04 0.77835E-03 -0.52808E-04 2472 0.150E-02 0.102E-01
RMM: 13 -0.159857791974E+04 0.13664E-03 -0.17149E-04 2340 0.894E-03 0.482E-02
RMM: 14 -0.159857790047E+04 0.19263E-04 -0.59735E-05 2002 0.482E-03 0.309E-02
RMM: 15 -0.159857790025E+04 0.22867E-06 -0.26930E-05 1598 0.299E-03
1646 T= 1540. E= -.14732807E+04 F= -.15985779E+04 E0= -.15985449E+04 EK= 0.57146E+02 SP= 0.68E+02 SK= 0.10E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159837129172E+04 0.20661E+00 -0.15258E+00 2420 0.869E-01 0.630E-01
RMM: 2 -0.159841510835E+04 -0.43817E-01 -0.41524E-01 2924 0.331E-01 0.540E-01
RMM: 3 -0.159918971679E+04 -0.77461E+00 -0.89722E-02 2575 0.162E-01 0.537E+00
RMM: 4 -0.159842806887E+04 0.76165E+00 -0.37268E-02 2437 0.118E-01 0.908E-01
RMM: 5 -0.159848996953E+04 -0.61901E-01 -0.17211E-02 2606 0.738E-02 0.190E+00
RMM: 6 -0.159844425599E+04 0.45714E-01 -0.90351E-03 2511 0.502E-02 0.871E-01
RMM: 7 -0.159841765145E+04 0.26605E-01 -0.46297E-03 2500 0.416E-02 0.445E-01
RMM: 8 -0.159841682125E+04 0.83020E-03 -0.22613E-03 2475 0.296E-02 0.297E-01
RMM: 9 -0.159842090680E+04 -0.40855E-02 -0.20134E-03 2566 0.247E-02 0.412E-01
RMM: 10 -0.159841756654E+04 0.33403E-02 -0.17115E-03 2627 0.205E-02 0.246E-01
RMM: 11 -0.159841547755E+04 0.20890E-02 -0.10274E-03 2582 0.185E-02 0.151E-01
RMM: 12 -0.159841499663E+04 0.48092E-03 -0.38213E-04 2444 0.129E-02 0.909E-02
RMM: 13 -0.159841485887E+04 0.13776E-03 -0.11733E-04 2308 0.717E-03 0.506E-02
RMM: 14 -0.159841481906E+04 0.39808E-04 -0.41900E-05 1763 0.409E-03 0.271E-02
RMM: 15 -0.159841481281E+04 0.62507E-05 -0.15459E-05 1392 0.254E-03
1647 T= 1522. E= -.14732489E+04 F= -.15984148E+04 E0= -.15983754E+04 EK= 0.56451E+02 SP= 0.69E+02 SK= 0.11E+00
Information: wavefunction orthogonal band 1209 0.8948
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159837311575E+04 0.41703E-01 -0.15207E+00 2420 0.857E-01 0.616E-01
RMM: 2 -0.159845375105E+04 -0.80635E-01 -0.44069E-01 2934 0.332E-01 0.100E+00
RMM: 3 -0.159872232710E+04 -0.26858E+00 -0.69291E-02 2658 0.143E-01 0.373E+00
RMM: 4 -0.159857178423E+04 0.15054E+00 -0.46350E-02 2494 0.118E-01 0.193E+00
RMM: 5 -0.159863566269E+04 -0.63878E-01 -0.26886E-02 2520 0.927E-02 0.294E+00
RMM: 6 -0.159844003635E+04 0.19563E+00 -0.13394E-02 2504 0.657E-02 0.886E-01
RMM: 7 -0.159842436937E+04 0.15667E-01 -0.62923E-03 2513 0.486E-02 0.392E-01
RMM: 8 -0.159843175215E+04 -0.73828E-02 -0.46977E-03 2591 0.330E-02 0.574E-01
RMM: 9 -0.159842036824E+04 0.11384E-01 -0.21559E-03 2494 0.275E-02 0.270E-01
RMM: 10 -0.159842023022E+04 0.13803E-03 -0.11613E-03 2480 0.221E-02 0.208E-01
RMM: 11 -0.159841990523E+04 0.32498E-03 -0.90571E-04 2545 0.183E-02 0.202E-01
RMM: 12 -0.159841948231E+04 0.42292E-03 -0.42186E-04 2444 0.138E-02 0.777E-02
RMM: 13 -0.159841940863E+04 0.73676E-04 -0.14145E-04 2320 0.780E-03 0.434E-02
RMM: 14 -0.159841938661E+04 0.22021E-04 -0.52986E-05 1882 0.432E-03 0.275E-02
RMM: 15 -0.159841937921E+04 0.73991E-05 -0.18859E-05 1482 0.270E-03
1648 T= 1507. E= -.14732297E+04 F= -.15984194E+04 E0= -.15983717E+04 EK= 0.55898E+02 SP= 0.69E+02 SK= 0.12E+00
Information: wavefunction orthogonal band 1203 0.8948
Information: wavefunction orthogonal band 1210 0.8685
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159877576537E+04 -0.35638E+00 -0.14481E+00 2421 0.842E-01 0.591E-01
RMM: 2 -0.159916868312E+04 -0.39292E+00 -0.43146E-01 2906 0.329E-01 0.346E+00
RMM: 3 -0.159884136335E+04 0.32732E+00 -0.68570E-02 2583 0.148E-01 0.120E+00
RMM: 4 -0.159924659475E+04 -0.40523E+00 -0.60461E-02 2626 0.116E-01 0.372E+00
RMM: 5 -0.159898549512E+04 0.26110E+00 -0.33605E-02 2538 0.971E-02 0.251E+00
RMM: 6 -0.159882527822E+04 0.16022E+00 -0.17189E-02 2515 0.785E-02 0.570E-01
RMM: 7 -0.159882803005E+04 -0.27518E-02 -0.67819E-03 2552 0.451E-02 0.513E-01
RMM: 8 -0.159882548739E+04 0.25427E-02 -0.43131E-03 2564 0.327E-02 0.497E-01
RMM: 9 -0.159881915374E+04 0.63337E-02 -0.17940E-03 2451 0.273E-02 0.212E-01
RMM: 10 -0.159881917805E+04 -0.24311E-04 -0.11023E-03 2470 0.217E-02 0.220E-01
RMM: 11 -0.159881894753E+04 0.23052E-03 -0.65776E-04 2469 0.168E-02 0.165E-01
RMM: 12 -0.159881866285E+04 0.28468E-03 -0.29273E-04 2396 0.118E-02 0.643E-02
RMM: 13 -0.159881862254E+04 0.40308E-04 -0.94920E-05 2310 0.641E-03 0.338E-02
RMM: 14 -0.159881863332E+04 -0.10784E-04 -0.50907E-05 1871 0.370E-03 0.327E-02
RMM: 15 -0.159881859649E+04 0.36838E-04 -0.19102E-05 1481 0.251E-03 0.178E-02
RMM: 16 -0.159881859107E+04 0.54118E-05 -0.95291E-06 1375 0.196E-03
1649 T= 1502. E= -.14732310E+04 F= -.15988186E+04 E0= -.15987641E+04 EK= 0.55717E+02 SP= 0.70E+02 SK= 0.12E+00
Information: wavefunction orthogonal band 1207 0.8892
Information: wavefunction orthogonal band 1208 0.8990
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159952920403E+04 -0.71061E+00 -0.13836E+00 2420 0.827E-01 0.598E-01
RMM: 2 -0.160004215930E+04 -0.51296E+00 -0.40637E-01 2893 0.322E-01 0.424E+00
RMM: 3 -0.159958959390E+04 0.45257E+00 -0.71030E-02 2538 0.153E-01 0.117E+00
RMM: 4 -0.160025551844E+04 -0.66592E+00 -0.68512E-02 2621 0.123E-01 0.466E+00
RMM: 5 -0.159967492545E+04 0.58059E+00 -0.39098E-02 2523 0.108E-01 0.218E+00
RMM: 6 -0.159957566831E+04 0.99257E-01 -0.18718E-02 2522 0.804E-02 0.533E-01
RMM: 7 -0.159957952748E+04 -0.38592E-02 -0.67091E-03 2526 0.462E-02 0.639E-01
RMM: 8 -0.159957940202E+04 0.12546E-03 -0.56738E-03 2609 0.367E-02 0.462E-01
RMM: 9 -0.159956955397E+04 0.98481E-02 -0.26662E-03 2523 0.284E-02 0.243E-01
RMM: 10 -0.159956868424E+04 0.86972E-03 -0.13957E-03 2490 0.231E-02 0.200E-01
RMM: 11 -0.159956847058E+04 0.21366E-03 -0.71505E-04 2450 0.174E-02 0.161E-01
RMM: 12 -0.159956807275E+04 0.39783E-03 -0.30523E-04 2415 0.117E-02 0.864E-02
RMM: 13 -0.159956801615E+04 0.56595E-04 -0.10377E-04 2310 0.694E-03 0.466E-02
RMM: 14 -0.159956796771E+04 0.48442E-04 -0.46970E-05 1802 0.406E-03 0.283E-02
RMM: 15 -0.159956796148E+04 0.62290E-05 -0.17863E-05 1431 0.266E-03
1650 T= 1506. E= -.14732601E+04 F= -.15995680E+04 E0= -.15995111E+04 EK= 0.55856E+02 SP= 0.70E+02 SK= 0.12E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160022966085E+04 -0.66169E+00 -0.13518E+00 2420 0.806E-01 0.612E-01
RMM: 2 -0.160082906999E+04 -0.59941E+00 -0.42934E-01 2904 0.322E-01 0.456E+00
RMM: 3 -0.160028976453E+04 0.53931E+00 -0.74320E-02 2528 0.156E-01 0.113E+00
RMM: 4 -0.160099186713E+04 -0.70210E+00 -0.72535E-02 2605 0.128E-01 0.509E+00
RMM: 5 -0.160038134232E+04 0.61052E+00 -0.41683E-02 2535 0.110E-01 0.194E+00
RMM: 6 -0.160027915250E+04 0.10219E+00 -0.18299E-02 2501 0.814E-02 0.621E-01
RMM: 7 -0.160027971950E+04 -0.56700E-03 -0.64279E-03 2537 0.458E-02 0.492E-01
RMM: 8 -0.160028079846E+04 -0.10790E-02 -0.45531E-03 2553 0.335E-02 0.600E-01
RMM: 9 -0.160027126495E+04 0.95335E-02 -0.19110E-03 2445 0.283E-02 0.218E-01
RMM: 10 -0.160027123382E+04 0.31131E-04 -0.11242E-03 2486 0.213E-02 0.186E-01
RMM: 11 -0.160027121390E+04 0.19926E-04 -0.73818E-04 2496 0.168E-02 0.146E-01
RMM: 12 -0.160027082624E+04 0.38765E-03 -0.35011E-04 2464 0.118E-02 0.934E-02
RMM: 13 -0.160027063505E+04 0.19119E-03 -0.11408E-04 2307 0.717E-03 0.396E-02
RMM: 14 -0.160027062261E+04 0.12443E-04 -0.46367E-05 1781 0.405E-03 0.271E-02
RMM: 15 -0.160027061042E+04 0.12189E-04 -0.19860E-05 1481 0.271E-03 0.178E-02
RMM: 16 -0.160027060874E+04 0.16722E-05 -0.95399E-06 1374 0.191E-03
1651 T= 1508. E= -.14733035E+04 F= -.16002706E+04 E0= -.16002164E+04 EK= 0.55928E+02 SP= 0.71E+02 SK= 0.13E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160030713780E+04 -0.36527E-01 -0.13855E+00 2420 0.815E-01 0.654E-01
RMM: 2 -0.160035426962E+04 -0.47132E-01 -0.40787E-01 2944 0.316E-01 0.550E-01
RMM: 3 -0.160130874720E+04 -0.95448E+00 -0.88273E-02 2588 0.156E-01 0.588E+00
RMM: 4 -0.160049117975E+04 0.81757E+00 -0.50956E-02 2462 0.132E-01 0.200E+00
RMM: 5 -0.160057471058E+04 -0.83531E-01 -0.27209E-02 2532 0.931E-02 0.316E+00
RMM: 6 -0.160035682675E+04 0.21788E+00 -0.13780E-02 2501 0.679E-02 0.756E-01
RMM: 7 -0.160035611701E+04 0.70974E-03 -0.65810E-03 2505 0.505E-02 0.490E-01
RMM: 8 -0.160036706786E+04 -0.10951E-01 -0.49801E-03 2564 0.361E-02 0.667E-01
RMM: 9 -0.160034997579E+04 0.17092E-01 -0.20462E-03 2485 0.268E-02 0.208E-01
RMM: 10 -0.160035000775E+04 -0.31966E-04 -0.12372E-03 2514 0.211E-02 0.172E-01
RMM: 11 -0.160035036544E+04 -0.35768E-03 -0.84258E-04 2527 0.174E-02 0.187E-01
RMM: 12 -0.160034958640E+04 0.77904E-03 -0.41033E-04 2471 0.130E-02 0.868E-02
RMM: 13 -0.160034946684E+04 0.11956E-03 -0.14056E-04 2318 0.793E-03 0.407E-02
RMM: 14 -0.160034945544E+04 0.11395E-04 -0.53496E-05 1856 0.435E-03 0.296E-02
RMM: 15 -0.160034945110E+04 0.43385E-05 -0.20417E-05 1525 0.269E-03
1652 T= 1493. E= -.14733243E+04 F= -.16003495E+04 E0= -.16003016E+04 EK= 0.55394E+02 SP= 0.72E+02 SK= 0.13E+00
Information: wavefunction orthogonal band 1210 0.8998
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159946989931E+04 0.87956E+00 -0.14588E+00 2420 0.840E-01 0.668E-01
RMM: 2 -0.159961262295E+04 -0.14272E+00 -0.40859E-01 2911 0.327E-01 0.209E+00
RMM: 3 -0.159964084821E+04 -0.28225E-01 -0.65078E-02 2606 0.142E-01 0.233E+00
RMM: 4 -0.159989644013E+04 -0.25559E+00 -0.55419E-02 2631 0.113E-01 0.262E+00
RMM: 5 -0.159963835892E+04 0.25808E+00 -0.25345E-02 2511 0.863E-02 0.280E+00
RMM: 6 -0.159951971440E+04 0.11864E+00 -0.19367E-02 2579 0.764E-02 0.724E-01
RMM: 7 -0.159951362827E+04 0.60861E-02 -0.62271E-03 2497 0.483E-02 0.324E-01
RMM: 8 -0.159952241858E+04 -0.87903E-02 -0.37707E-03 2554 0.328E-02 0.536E-01
RMM: 9 -0.159951465643E+04 0.77622E-02 -0.21582E-03 2515 0.251E-02 0.293E-01
RMM: 10 -0.159951297621E+04 0.16802E-02 -0.14651E-03 2546 0.223E-02 0.207E-01
RMM: 11 -0.159951251725E+04 0.45896E-03 -0.78905E-04 2476 0.180E-02 0.157E-01
RMM: 12 -0.159951218648E+04 0.33077E-03 -0.33910E-04 2423 0.125E-02 0.103E-01
RMM: 13 -0.159951208512E+04 0.10136E-03 -0.12517E-04 2314 0.772E-03 0.457E-02
RMM: 14 -0.159951206617E+04 0.18951E-04 -0.48683E-05 1887 0.438E-03 0.259E-02
RMM: 15 -0.159951206654E+04 -0.37294E-06 -0.22835E-05 1549 0.280E-03
1653 T= 1456. E= -.14733047E+04 F= -.15995121E+04 E0= -.15994735E+04 EK= 0.54001E+02 SP= 0.72E+02 SK= 0.12E+00
Information: wavefunction orthogonal band 1206 0.8817
Information: wavefunction orthogonal band 1209 0.8669
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159794818464E+04 0.15639E+01 -0.14337E+00 2420 0.841E-01 0.630E-01
RMM: 2 -0.159803408385E+04 -0.85899E-01 -0.38350E-01 2905 0.327E-01 0.118E+00
RMM: 3 -0.159820703098E+04 -0.17295E+00 -0.64955E-02 2629 0.140E-01 0.289E+00
RMM: 4 -0.159816335847E+04 0.43673E-01 -0.49137E-02 2494 0.121E-01 0.256E+00
RMM: 5 -0.159830406183E+04 -0.14070E+00 -0.28833E-02 2527 0.930E-02 0.334E+00
RMM: 6 -0.159799590304E+04 0.30816E+00 -0.13282E-02 2490 0.700E-02 0.669E-01
RMM: 7 -0.159800230932E+04 -0.64063E-02 -0.75516E-03 2548 0.490E-02 0.552E-01
RMM: 8 -0.159799382568E+04 0.84836E-02 -0.41432E-03 2529 0.336E-02 0.484E-01
RMM: 9 -0.159798876200E+04 0.50637E-02 -0.17242E-03 2456 0.263E-02 0.213E-01
RMM: 10 -0.159798844535E+04 0.31665E-03 -0.10449E-03 2458 0.212E-02 0.191E-01
RMM: 11 -0.159798839353E+04 0.51818E-04 -0.65227E-04 2467 0.168E-02 0.176E-01
RMM: 12 -0.159798812771E+04 0.26583E-03 -0.34380E-04 2428 0.126E-02 0.861E-02
RMM: 13 -0.159798803834E+04 0.89372E-04 -0.12437E-04 2325 0.744E-03 0.392E-02
RMM: 14 -0.159798802517E+04 0.13170E-04 -0.49817E-05 1807 0.404E-03 0.253E-02
RMM: 15 -0.159798802121E+04 0.39526E-05 -0.16507E-05 1424 0.252E-03
1654 T= 1402. E= -.14732513E+04 F= -.15979880E+04 E0= -.15979598E+04 EK= 0.52011E+02 SP= 0.73E+02 SK= 0.91E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159641150569E+04 0.15765E+01 -0.14488E+00 2421 0.850E-01 0.591E-01
RMM: 2 -0.159653082412E+04 -0.11932E+00 -0.39560E-01 2908 0.329E-01 0.166E+00
RMM: 3 -0.159655471427E+04 -0.23890E-01 -0.59822E-02 2650 0.137E-01 0.225E+00
RMM: 4 -0.159666797421E+04 -0.11326E+00 -0.43290E-02 2570 0.108E-01 0.208E+00
RMM: 5 -0.159662602525E+04 0.41949E-01 -0.22088E-02 2508 0.803E-02 0.269E+00
RMM: 6 -0.159645798303E+04 0.16804E+00 -0.13021E-02 2526 0.654E-02 0.550E-01
RMM: 7 -0.159645599344E+04 0.19896E-02 -0.54382E-03 2548 0.430E-02 0.337E-01
RMM: 8 -0.159646673233E+04 -0.10739E-01 -0.40173E-03 2581 0.309E-02 0.613E-01
RMM: 9 -0.159645309617E+04 0.13636E-01 -0.24692E-03 2524 0.288E-02 0.247E-01
RMM: 10 -0.159645259023E+04 0.50594E-03 -0.12485E-03 2495 0.222E-02 0.180E-01
RMM: 11 -0.159645247797E+04 0.11226E-03 -0.72623E-04 2482 0.174E-02 0.152E-01
RMM: 12 -0.159645228087E+04 0.19710E-03 -0.32315E-04 2421 0.120E-02 0.102E-01
RMM: 13 -0.159645216291E+04 0.11797E-03 -0.11585E-04 2313 0.751E-03 0.362E-02
RMM: 14 -0.159645214531E+04 0.17595E-04 -0.41612E-05 1751 0.392E-03 0.226E-02
RMM: 15 -0.159645214432E+04 0.98902E-06 -0.15689E-05 1410 0.248E-03
1655 T= 1351. E= -.14731873E+04 F= -.15964521E+04 E0= -.15964324E+04 EK= 0.50120E+02 SP= 0.73E+02 SK= 0.54E-01
Information: wavefunction orthogonal band 1207 0.8990
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159569723198E+04 0.75491E+00 -0.14024E+00 2420 0.838E-01 0.586E-01
RMM: 2 -0.159577793241E+04 -0.80700E-01 -0.38714E-01 2916 0.320E-01 0.143E+00
RMM: 3 -0.159588859904E+04 -0.11067E+00 -0.58486E-02 2615 0.136E-01 0.258E+00
RMM: 4 -0.159586939721E+04 0.19202E-01 -0.35157E-02 2611 0.981E-02 0.150E+00
RMM: 5 -0.159586211849E+04 0.72787E-02 -0.16856E-02 2538 0.691E-02 0.248E+00
RMM: 6 -0.159574309695E+04 0.11902E+00 -0.12315E-02 2543 0.619E-02 0.595E-01
RMM: 7 -0.159574169571E+04 0.14012E-02 -0.43902E-03 2497 0.405E-02 0.391E-01
RMM: 8 -0.159574802469E+04 -0.63290E-02 -0.38771E-03 2576 0.314E-02 0.591E-01
RMM: 9 -0.159573717120E+04 0.10853E-01 -0.22061E-03 2527 0.277E-02 0.210E-01
RMM: 10 -0.159573695560E+04 0.21560E-03 -0.11786E-03 2487 0.218E-02 0.173E-01
RMM: 11 -0.159573698106E+04 -0.25458E-04 -0.73145E-04 2496 0.171E-02 0.166E-01
RMM: 12 -0.159573657773E+04 0.40333E-03 -0.32392E-04 2433 0.121E-02 0.825E-02
RMM: 13 -0.159573646917E+04 0.10856E-03 -0.10746E-04 2320 0.708E-03 0.362E-02
RMM: 14 -0.159573645674E+04 0.12432E-04 -0.39661E-05 1712 0.376E-03 0.237E-02
RMM: 15 -0.159573645585E+04 0.88607E-06 -0.13939E-05 1385 0.236E-03
1656 T= 1325. E= -.14731549E+04 F= -.15957365E+04 E0= -.15957208E+04 EK= 0.49152E+02 SP= 0.73E+02 SK= 0.21E-01
Information: wavefunction orthogonal band 1204 0.8947
Information: wavefunction orthogonal band 1210 0.8926
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159628672973E+04 -0.55027E+00 -0.12541E+00 2421 0.784E-01 0.544E-01
RMM: 2 -0.159639395771E+04 -0.10723E+00 -0.35950E-01 2945 0.301E-01 0.179E+00
RMM: 3 -0.159638552093E+04 0.84368E-02 -0.48988E-02 2621 0.125E-01 0.170E+00
RMM: 4 -0.159635847534E+04 0.27046E-01 -0.20697E-02 2593 0.814E-02 0.991E-01
RMM: 5 -0.159637081353E+04 -0.12338E-01 -0.97115E-03 2565 0.524E-02 0.122E+00
RMM: 6 -0.159632774913E+04 0.43064E-01 -0.38864E-03 2506 0.349E-02 0.605E-01
RMM: 7 -0.159632438287E+04 0.33663E-02 -0.31911E-03 2540 0.337E-02 0.398E-01
RMM: 8 -0.159632485156E+04 -0.46869E-03 -0.23873E-03 2566 0.283E-02 0.330E-01
RMM: 9 -0.159632968067E+04 -0.48291E-02 -0.25747E-03 2664 0.266E-02 0.363E-01
RMM: 10 -0.159632371581E+04 0.59649E-02 -0.16410E-03 2623 0.204E-02 0.193E-01
RMM: 11 -0.159632247486E+04 0.12410E-02 -0.56898E-04 2462 0.155E-02 0.919E-02
RMM: 12 -0.159632246050E+04 0.14356E-04 -0.21548E-04 2413 0.913E-03 0.703E-02
RMM: 13 -0.159632233001E+04 0.13049E-03 -0.61200E-05 2069 0.519E-03 0.259E-02
RMM: 14 -0.159632231995E+04 0.10068E-04 -0.20890E-05 1509 0.282E-03 0.171E-02
RMM: 15 -0.159632231832E+04 0.16236E-05 -0.87625E-06 1372 0.186E-03
1657 T= 1336. E= -.14731818E+04 F= -.15963223E+04 E0= -.15963073E+04 EK= 0.49571E+02 SP= 0.74E+02 SK= 0.25E-02
Information: wavefunction orthogonal band 1205 0.8964
Information: wavefunction orthogonal band 1207 0.8909
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159791472746E+04 -0.15924E+01 -0.11327E+00 2420 0.734E-01 0.515E-01
RMM: 2 -0.159794634906E+04 -0.31622E-01 -0.32621E-01 2953 0.283E-01 0.353E-01
RMM: 3 -0.159837869125E+04 -0.43234E+00 -0.60603E-02 2584 0.133E-01 0.393E+00
RMM: 4 -0.159798027640E+04 0.39841E+00 -0.24099E-02 2459 0.923E-02 0.125E+00
RMM: 5 -0.159795911571E+04 0.21161E-01 -0.12134E-02 2537 0.646E-02 0.781E-01
RMM: 6 -0.159800235106E+04 -0.43235E-01 -0.68628E-03 2612 0.402E-02 0.133E+00
RMM: 7 -0.159795143826E+04 0.50913E-01 -0.39480E-03 2505 0.363E-02 0.393E-01
RMM: 8 -0.159796412497E+04 -0.12687E-01 -0.45098E-03 2684 0.318E-02 0.585E-01
RMM: 9 -0.159794852154E+04 0.15603E-01 -0.21925E-03 2559 0.255E-02 0.197E-01
RMM: 10 -0.159794842249E+04 0.99052E-04 -0.10506E-03 2491 0.205E-02 0.175E-01
RMM: 11 -0.159794847078E+04 -0.48297E-04 -0.60748E-04 2480 0.156E-02 0.152E-01
RMM: 12 -0.159794804915E+04 0.42164E-03 -0.28883E-04 2432 0.111E-02 0.652E-02
RMM: 13 -0.159794796300E+04 0.86149E-04 -0.90841E-05 2294 0.646E-03 0.379E-02
RMM: 14 -0.159794794841E+04 0.14590E-04 -0.33954E-05 1663 0.349E-03 0.234E-02
RMM: 15 -0.159794794750E+04 0.90446E-06 -0.11711E-05 1374 0.219E-03
1658 T= 1378. E= -.14732456E+04 F= -.15979479E+04 E0= -.15979333E+04 EK= 0.51126E+02 SP= 0.74E+02 SK= 0.82E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159978177468E+04 -0.18338E+01 -0.11679E+00 2420 0.751E-01 0.593E-01
RMM: 2 -0.159981763351E+04 -0.35859E-01 -0.32453E-01 2929 0.288E-01 0.586E-01
RMM: 3 -0.160044546826E+04 -0.62783E+00 -0.71734E-02 2571 0.145E-01 0.528E+00
RMM: 4 -0.159983272899E+04 0.61274E+00 -0.30119E-02 2446 0.108E-01 0.108E+00
RMM: 5 -0.159992883285E+04 -0.96104E-01 -0.17912E-02 2558 0.755E-02 0.207E+00
RMM: 6 -0.159982794475E+04 0.10089E+00 -0.78949E-03 2487 0.500E-02 0.606E-01
RMM: 7 -0.159982313666E+04 0.48081E-02 -0.51267E-03 2564 0.394E-02 0.445E-01
RMM: 8 -0.159982239455E+04 0.74211E-03 -0.28748E-03 2525 0.294E-02 0.421E-01
RMM: 9 -0.159981849307E+04 0.39015E-02 -0.19403E-03 2562 0.226E-02 0.297E-01
RMM: 10 -0.159981527322E+04 0.32198E-02 -0.97367E-04 2480 0.198E-02 0.191E-01
RMM: 11 -0.159981519543E+04 0.77788E-04 -0.61012E-04 2466 0.164E-02 0.134E-01
RMM: 12 -0.159981501311E+04 0.18233E-03 -0.27785E-04 2425 0.115E-02 0.729E-02
RMM: 13 -0.159981491571E+04 0.97398E-04 -0.94583E-05 2313 0.633E-03 0.425E-02
RMM: 14 -0.159981488179E+04 0.33918E-04 -0.35140E-05 1681 0.363E-03 0.230E-02
RMM: 15 -0.159981487563E+04 0.61591E-05 -0.14355E-05 1385 0.237E-03
1659 T= 1429. E= -.14733060E+04 F= -.15998149E+04 E0= -.15998015E+04 EK= 0.53030E+02 SP= 0.73E+02 SK= 0.67E-02
Information: wavefunction orthogonal band 1210 0.8749
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160115331105E+04 -0.13384E+01 -0.13083E+00 2421 0.796E-01 0.619E-01
RMM: 2 -0.160125579808E+04 -0.10249E+00 -0.34918E-01 2903 0.306E-01 0.147E+00
RMM: 3 -0.160134118618E+04 -0.85388E-01 -0.58227E-02 2619 0.134E-01 0.267E+00
RMM: 4 -0.160137656268E+04 -0.35377E-01 -0.48492E-02 2565 0.113E-01 0.183E+00
RMM: 5 -0.160141173098E+04 -0.35168E-01 -0.25779E-02 2520 0.860E-02 0.292E+00
RMM: 6 -0.160119395766E+04 0.21777E+00 -0.10512E-02 2496 0.603E-02 0.545E-01
RMM: 7 -0.160119319344E+04 0.76421E-03 -0.68820E-03 2549 0.465E-02 0.401E-01
RMM: 8 -0.160119951312E+04 -0.63197E-02 -0.41657E-03 2552 0.336E-02 0.536E-01
RMM: 9 -0.160119015510E+04 0.93580E-02 -0.21647E-03 2503 0.268E-02 0.250E-01
RMM: 10 -0.160118961829E+04 0.53681E-03 -0.10742E-03 2459 0.213E-02 0.193E-01
RMM: 11 -0.160118934802E+04 0.27027E-03 -0.69035E-04 2483 0.168E-02 0.159E-01
RMM: 12 -0.160118908511E+04 0.26291E-03 -0.28478E-04 2419 0.116E-02 0.788E-02
RMM: 13 -0.160118895613E+04 0.12898E-03 -0.11022E-04 2316 0.684E-03 0.453E-02
RMM: 14 -0.160118893419E+04 0.21944E-04 -0.45525E-05 1808 0.418E-03 0.259E-02
RMM: 15 -0.160118893070E+04 0.34908E-05 -0.21911E-05 1516 0.280E-03
1660 T= 1470. E= -.14733238E+04 F= -.16011889E+04 E0= -.16011760E+04 EK= 0.54549E+02 SP= 0.73E+02 SK= 0.12E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160179882224E+04 -0.60989E+00 -0.14356E+00 2420 0.820E-01 0.646E-01
RMM: 2 -0.160199299423E+04 -0.19417E+00 -0.40339E-01 2906 0.326E-01 0.255E+00
RMM: 3 -0.160191691398E+04 0.76080E-01 -0.65895E-02 2586 0.145E-01 0.189E+00
RMM: 4 -0.160199824579E+04 -0.81332E-01 -0.37043E-02 2516 0.111E-01 0.294E+00
RMM: 5 -0.160195891484E+04 0.39331E-01 -0.21791E-02 2517 0.816E-02 0.178E+00
RMM: 6 -0.160185625367E+04 0.10266E+00 -0.10703E-02 2528 0.598E-02 0.586E-01
RMM: 7 -0.160184410581E+04 0.12148E-01 -0.42310E-03 2470 0.402E-02 0.394E-01
RMM: 8 -0.160185363408E+04 -0.95283E-02 -0.37812E-03 2576 0.316E-02 0.504E-01
RMM: 9 -0.160184271823E+04 0.10916E-01 -0.26898E-03 2586 0.272E-02 0.295E-01
RMM: 10 -0.160184129690E+04 0.14213E-02 -0.11302E-03 2464 0.218E-02 0.205E-01
RMM: 11 -0.160184128030E+04 0.16606E-04 -0.67527E-04 2476 0.166E-02 0.146E-01
RMM: 12 -0.160184081195E+04 0.46834E-03 -0.29359E-04 2460 0.110E-02 0.755E-02
RMM: 13 -0.160184064093E+04 0.17102E-03 -0.87287E-05 2288 0.604E-03 0.411E-02
RMM: 14 -0.160184060649E+04 0.34446E-04 -0.35616E-05 1682 0.372E-03 0.228E-02
RMM: 15 -0.160184060371E+04 0.27802E-05 -0.14757E-05 1411 0.238E-03
1661 T= 1493. E= -.14733189E+04 F= -.16018406E+04 E0= -.16018253E+04 EK= 0.55398E+02 SP= 0.73E+02 SK= 0.14E-01
Information: wavefunction orthogonal band 1206 0.8934
Information: wavefunction orthogonal band 1207 0.8989
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160189639182E+04 -0.55785E-01 -0.14003E+00 2422 0.810E-01 0.626E-01
RMM: 2 -0.160196290629E+04 -0.66514E-01 -0.39287E-01 2923 0.321E-01 0.117E+00
RMM: 3 -0.160215665843E+04 -0.19375E+00 -0.64236E-02 2597 0.142E-01 0.308E+00
RMM: 4 -0.160197893194E+04 0.17773E+00 -0.24760E-02 2495 0.964E-02 0.124E+00
RMM: 5 -0.160205414864E+04 -0.75217E-01 -0.15824E-02 2614 0.654E-02 0.219E+00
RMM: 6 -0.160194528252E+04 0.10887E+00 -0.83263E-03 2500 0.536E-02 0.465E-01
RMM: 7 -0.160194412519E+04 0.11573E-02 -0.39042E-03 2504 0.360E-02 0.451E-01
RMM: 8 -0.160194072935E+04 0.33958E-02 -0.21734E-03 2511 0.272E-02 0.325E-01
RMM: 9 -0.160194592852E+04 -0.51992E-02 -0.22923E-03 2643 0.231E-02 0.414E-01
RMM: 10 -0.160193833156E+04 0.75970E-02 -0.13909E-03 2563 0.219E-02 0.167E-01
RMM: 11 -0.160193844751E+04 -0.11596E-03 -0.91493E-04 2582 0.176E-02 0.159E-01
RMM: 12 -0.160193801580E+04 0.43172E-03 -0.36526E-04 2463 0.121E-02 0.799E-02
RMM: 13 -0.160193780022E+04 0.21558E-03 -0.10012E-04 2295 0.651E-03 0.459E-02
RMM: 14 -0.160193776693E+04 0.33289E-04 -0.36004E-05 1678 0.355E-03 0.257E-02
RMM: 15 -0.160193776010E+04 0.68275E-05 -0.13979E-05 1400 0.220E-03
1662 T= 1502. E= -.14733040E+04 F= -.16019378E+04 E0= -.16019186E+04 EK= 0.55711E+02 SP= 0.73E+02 SK= 0.15E-01
Information: wavefunction orthogonal band 1208 0.8995
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160176027327E+04 0.17749E+00 -0.13704E+00 2421 0.809E-01 0.588E-01
RMM: 2 -0.160186934891E+04 -0.10908E+00 -0.39806E-01 2920 0.319E-01 0.152E+00
RMM: 3 -0.160189674101E+04 -0.27392E-01 -0.57386E-02 2662 0.134E-01 0.201E+00
RMM: 4 -0.160190055154E+04 -0.38105E-02 -0.39171E-02 2532 0.107E-01 0.214E+00
RMM: 5 -0.160189879318E+04 0.17584E-02 -0.19913E-02 2502 0.841E-02 0.198E+00
RMM: 6 -0.160181890750E+04 0.79886E-01 -0.79062E-03 2493 0.514E-02 0.746E-01
RMM: 7 -0.160180638537E+04 0.12522E-01 -0.44369E-03 2505 0.403E-02 0.403E-01
RMM: 8 -0.160180970097E+04 -0.33156E-02 -0.35182E-03 2582 0.298E-02 0.523E-01
RMM: 9 -0.160180232887E+04 0.73721E-02 -0.19196E-03 2521 0.250E-02 0.220E-01
RMM: 10 -0.160180174299E+04 0.58588E-03 -0.98853E-04 2467 0.207E-02 0.173E-01
RMM: 11 -0.160180164277E+04 0.10022E-03 -0.70316E-04 2530 0.159E-02 0.127E-01
RMM: 12 -0.160180134161E+04 0.30116E-03 -0.29520E-04 2453 0.108E-02 0.724E-02
RMM: 13 -0.160180117913E+04 0.16248E-03 -0.97680E-05 2306 0.632E-03 0.352E-02
RMM: 14 -0.160180116466E+04 0.14472E-04 -0.35385E-05 1673 0.365E-03 0.218E-02
RMM: 15 -0.160180116029E+04 0.43625E-05 -0.13591E-05 1379 0.230E-03
1663 T= 1504. E= -.14732880E+04 F= -.16018012E+04 E0= -.16017793E+04 EK= 0.55790E+02 SP= 0.73E+02 SK= 0.14E-01
Information: wavefunction orthogonal band 1210 0.8503
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160166449658E+04 0.13667E+00 -0.13119E+00 2421 0.806E-01 0.575E-01
RMM: 2 -0.160193127807E+04 -0.26678E+00 -0.38030E-01 2907 0.314E-01 0.292E+00
RMM: 3 -0.160172817938E+04 0.20310E+00 -0.59126E-02 2588 0.139E-01 0.121E+00
RMM: 4 -0.160178944142E+04 -0.61262E-01 -0.33393E-02 2590 0.996E-02 0.156E+00
RMM: 5 -0.160172255008E+04 0.66891E-01 -0.12743E-02 2458 0.676E-02 0.943E-01
RMM: 6 -0.160171477305E+04 0.77770E-02 -0.55996E-03 2661 0.372E-02 0.700E-01
RMM: 7 -0.160170740735E+04 0.73657E-02 -0.36965E-03 2529 0.334E-02 0.398E-01
RMM: 8 -0.160171327272E+04 -0.58654E-02 -0.33048E-03 2645 0.281E-02 0.437E-01
RMM: 9 -0.160170381532E+04 0.94574E-02 -0.21137E-03 2604 0.249E-02 0.250E-01
RMM: 10 -0.160170273194E+04 0.10834E-02 -0.10077E-03 2495 0.198E-02 0.148E-01
RMM: 11 -0.160170247135E+04 0.26058E-03 -0.46011E-04 2442 0.140E-02 0.909E-02
RMM: 12 -0.160170239348E+04 0.77877E-04 -0.18110E-04 2344 0.868E-03 0.562E-02
RMM: 13 -0.160170230984E+04 0.83643E-04 -0.60316E-05 2039 0.465E-03 0.293E-02
RMM: 14 -0.160170229177E+04 0.18067E-04 -0.23051E-05 1547 0.289E-03 0.215E-02
RMM: 15 -0.160170228620E+04 0.55702E-05 -0.99331E-06 1372 0.196E-03
1664 T= 1506. E= -.14732923E+04 F= -.16017023E+04 E0= -.16016802E+04 EK= 0.55883E+02 SP= 0.73E+02 SK= 0.14E-01
Information: wavefunction orthogonal band 1208 0.8781
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160166434541E+04 0.37946E-01 -0.12447E+00 2421 0.794E-01 0.568E-01
RMM: 2 -0.160178328560E+04 -0.11894E+00 -0.35345E-01 2910 0.303E-01 0.176E+00
RMM: 3 -0.160177456288E+04 0.87227E-02 -0.53362E-02 2637 0.130E-01 0.184E+00
RMM: 4 -0.160177017908E+04 0.43838E-02 -0.29522E-02 2565 0.941E-02 0.122E+00
RMM: 5 -0.160178634815E+04 -0.16169E-01 -0.13690E-02 2508 0.646E-02 0.165E+00
RMM: 6 -0.160170719507E+04 0.79153E-01 -0.55125E-03 2488 0.425E-02 0.699E-01
RMM: 7 -0.160170137534E+04 0.58197E-02 -0.32299E-03 2508 0.344E-02 0.312E-01
RMM: 8 -0.160170938124E+04 -0.80059E-02 -0.33821E-03 2658 0.277E-02 0.474E-01
RMM: 9 -0.160170311025E+04 0.62710E-02 -0.26201E-03 2668 0.245E-02 0.266E-01
RMM: 10 -0.160170055180E+04 0.25585E-02 -0.12686E-03 2539 0.213E-02 0.141E-01
RMM: 11 -0.160170037505E+04 0.17675E-03 -0.65537E-04 2492 0.159E-02 0.137E-01
RMM: 12 -0.160170025279E+04 0.12226E-03 -0.28833E-04 2441 0.110E-02 0.870E-02
RMM: 13 -0.160170008696E+04 0.16583E-03 -0.84459E-05 2286 0.640E-03 0.284E-02
RMM: 14 -0.160170007927E+04 0.76938E-05 -0.27238E-05 1609 0.323E-03
1665 T= 1511. E= -.14732993E+04 F= -.16017001E+04 E0= -.16016793E+04 EK= 0.56065E+02 SP= 0.72E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 1203 0.8859
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160167278845E+04 0.27299E-01 -0.12355E+00 2420 0.802E-01 0.607E-01
RMM: 2 -0.160173119960E+04 -0.58411E-01 -0.32797E-01 2906 0.300E-01 0.105E+00
RMM: 3 -0.160201100203E+04 -0.27980E+00 -0.60042E-02 2583 0.136E-01 0.339E+00
RMM: 4 -0.160181939417E+04 0.19161E+00 -0.42792E-02 2563 0.109E-01 0.177E+00
RMM: 5 -0.160175483433E+04 0.64560E-01 -0.17898E-02 2470 0.789E-02 0.120E+00
RMM: 6 -0.160174631205E+04 0.85223E-02 -0.84783E-03 2535 0.486E-02 0.146E+00
RMM: 7 -0.160170990136E+04 0.36411E-01 -0.55565E-03 2548 0.426E-02 0.354E-01
RMM: 8 -0.160171432170E+04 -0.44203E-02 -0.37353E-03 2569 0.314E-02 0.536E-01
RMM: 9 -0.160170689316E+04 0.74285E-02 -0.22954E-03 2556 0.267E-02 0.246E-01
RMM: 10 -0.160170640446E+04 0.48870E-03 -0.99654E-04 2468 0.204E-02 0.176E-01
RMM: 11 -0.160170642331E+04 -0.18854E-04 -0.78033E-04 2533 0.169E-02 0.163E-01
RMM: 12 -0.160170602777E+04 0.39554E-03 -0.38438E-04 2470 0.128E-02 0.827E-02
RMM: 13 -0.160170589011E+04 0.13766E-03 -0.11985E-04 2310 0.746E-03 0.468E-02
RMM: 14 -0.160170586398E+04 0.26136E-04 -0.47176E-05 1833 0.410E-03 0.306E-02
RMM: 15 -0.160170585153E+04 0.12445E-04 -0.18162E-05 1442 0.266E-03 0.204E-02
RMM: 16 -0.160170584650E+04 0.50353E-05 -0.85649E-06 1367 0.176E-03
1666 T= 1516. E= -.14733139E+04 F= -.16017058E+04 E0= -.16016870E+04 EK= 0.56238E+02 SP= 0.72E+02 SK= 0.11E-01
Information: wavefunction orthogonal band 1209 0.8977
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160152803106E+04 0.17782E+00 -0.12614E+00 2420 0.807E-01 0.619E-01
RMM: 2 -0.160157456349E+04 -0.46532E-01 -0.32113E-01 2891 0.301E-01 0.860E-01
RMM: 3 -0.160193618852E+04 -0.36163E+00 -0.63496E-02 2600 0.138E-01 0.388E+00
RMM: 4 -0.160159134862E+04 0.34484E+00 -0.28470E-02 2457 0.103E-01 0.988E-01
RMM: 5 -0.160164312118E+04 -0.51773E-01 -0.14215E-02 2572 0.661E-02 0.161E+00
RMM: 6 -0.160157590109E+04 0.67220E-01 -0.64838E-03 2497 0.448E-02 0.819E-01
RMM: 7 -0.160156370405E+04 0.12197E-01 -0.43279E-03 2514 0.393E-02 0.401E-01
RMM: 8 -0.160157412585E+04 -0.10422E-01 -0.34962E-03 2585 0.302E-02 0.486E-01
RMM: 9 -0.160156274325E+04 0.11383E-01 -0.22467E-03 2590 0.249E-02 0.262E-01
RMM: 10 -0.160156155296E+04 0.11903E-02 -0.98457E-04 2487 0.196E-02 0.166E-01
RMM: 11 -0.160156167537E+04 -0.12241E-03 -0.76218E-04 2539 0.169E-02 0.149E-01
RMM: 12 -0.160156134148E+04 0.33389E-03 -0.34145E-04 2443 0.124E-02 0.780E-02
RMM: 13 -0.160156124336E+04 0.98117E-04 -0.95483E-05 2303 0.673E-03 0.351E-02
RMM: 14 -0.160156122996E+04 0.13405E-04 -0.37302E-05 1699 0.336E-03 0.236E-02
RMM: 15 -0.160156121521E+04 0.14748E-04 -0.12287E-05 1388 0.214E-03 0.144E-02
RMM: 16 -0.160156121201E+04 0.31970E-05 -0.60786E-06 1368 0.151E-03
1667 T= 1516. E= -.14733232E+04 F= -.16015612E+04 E0= -.16015436E+04 EK= 0.56251E+02 SP= 0.72E+02 SK= 0.91E-02
Information: wavefunction orthogonal band 1210 0.8732
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160112464628E+04 0.43657E+00 -0.11790E+00 2420 0.781E-01 0.578E-01
RMM: 2 -0.160116661664E+04 -0.41970E-01 -0.29675E-01 2897 0.292E-01 0.840E-01
RMM: 3 -0.160147393415E+04 -0.30732E+00 -0.58637E-02 2600 0.133E-01 0.349E+00
RMM: 4 -0.160121136733E+04 0.26257E+00 -0.27107E-02 2489 0.960E-02 0.165E+00
RMM: 5 -0.160119843112E+04 0.12936E-01 -0.11663E-02 2479 0.664E-02 0.128E+00
RMM: 6 -0.160117076570E+04 0.27665E-01 -0.60535E-03 2585 0.406E-02 0.634E-01
RMM: 7 -0.160115735108E+04 0.13415E-01 -0.33862E-03 2483 0.356E-02 0.343E-01
RMM: 8 -0.160115727903E+04 0.72048E-04 -0.16245E-03 2500 0.241E-02 0.225E-01
RMM: 9 -0.160116209740E+04 -0.48184E-02 -0.18312E-03 2634 0.204E-02 0.362E-01
RMM: 10 -0.160115655565E+04 0.55418E-02 -0.15168E-03 2638 0.206E-02 0.213E-01
RMM: 11 -0.160115584207E+04 0.71358E-03 -0.77482E-04 2526 0.170E-02 0.127E-01
RMM: 12 -0.160115555297E+04 0.28910E-03 -0.27001E-04 2402 0.111E-02 0.599E-02
RMM: 13 -0.160115551000E+04 0.42970E-04 -0.73578E-05 2232 0.576E-03 0.360E-02
RMM: 14 -0.160115548406E+04 0.25938E-04 -0.27749E-05 1609 0.308E-03 0.192E-02
RMM: 15 -0.160115548071E+04 0.33522E-05 -0.99473E-06 1371 0.195E-03
1668 T= 1509. E= -.14733365E+04 F= -.16011555E+04 E0= -.16011378E+04 EK= 0.55983E+02 SP= 0.72E+02 SK= 0.78E-02
Information: wavefunction orthogonal band 1206 0.8903
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160037846123E+04 0.77702E+00 -0.11575E+00 2420 0.770E-01 0.529E-01
RMM: 2 -0.160041085768E+04 -0.32396E-01 -0.29661E-01 2904 0.292E-01 0.502E-01
RMM: 3 -0.160091337200E+04 -0.50251E+00 -0.63391E-02 2584 0.137E-01 0.434E+00
RMM: 4 -0.160046868424E+04 0.44469E+00 -0.29868E-02 2463 0.102E-01 0.114E+00
RMM: 5 -0.160047292895E+04 -0.42447E-02 -0.13969E-02 2578 0.656E-02 0.145E+00
RMM: 6 -0.160041755107E+04 0.55378E-01 -0.60786E-03 2491 0.432E-02 0.826E-01
RMM: 7 -0.160041103474E+04 0.65163E-02 -0.40311E-03 2531 0.378E-02 0.336E-01
RMM: 8 -0.160040976692E+04 0.12678E-02 -0.15226E-03 2456 0.243E-02 0.220E-01
RMM: 9 -0.160041181853E+04 -0.20516E-02 -0.12521E-03 2536 0.210E-02 0.279E-01
RMM: 10 -0.160041162347E+04 0.19506E-03 -0.14046E-03 2666 0.186E-02 0.288E-01
RMM: 11 -0.160040918411E+04 0.24394E-02 -0.79725E-04 2557 0.169E-02 0.121E-01
RMM: 12 -0.160040903269E+04 0.15142E-03 -0.29468E-04 2448 0.112E-02 0.697E-02
RMM: 13 -0.160040895268E+04 0.80013E-04 -0.87889E-05 2287 0.611E-03 0.411E-02
RMM: 14 -0.160040891490E+04 0.37784E-04 -0.36402E-05 1697 0.356E-03 0.226E-02
RMM: 15 -0.160040891206E+04 0.28403E-05 -0.12198E-05 1374 0.224E-03
1669 T= 1493. E= -.14733285E+04 F= -.16004089E+04 E0= -.16003902E+04 EK= 0.55387E+02 SP= 0.72E+02 SK= 0.77E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159942464951E+04 0.98427E+00 -0.12002E+00 2420 0.778E-01 0.537E-01
RMM: 2 -0.159951424266E+04 -0.89593E-01 -0.30647E-01 2879 0.298E-01 0.143E+00
RMM: 3 -0.159952967241E+04 -0.15430E-01 -0.49577E-02 2670 0.123E-01 0.176E+00
RMM: 4 -0.159952429369E+04 0.53787E-02 -0.27644E-02 2525 0.914E-02 0.148E+00
RMM: 5 -0.159948070845E+04 0.43585E-01 -0.11469E-02 2470 0.649E-02 0.114E+00
RMM: 6 -0.159949064058E+04 -0.99321E-02 -0.62908E-03 2557 0.411E-02 0.107E+00
RMM: 7 -0.159945884900E+04 0.31792E-01 -0.38118E-03 2511 0.362E-02 0.330E-01
RMM: 8 -0.159947001242E+04 -0.11163E-01 -0.35758E-03 2624 0.299E-02 0.544E-01
RMM: 9 -0.159945659451E+04 0.13418E-01 -0.22965E-03 2587 0.265E-02 0.200E-01
RMM: 10 -0.159945615643E+04 0.43808E-03 -0.10406E-03 2481 0.210E-02 0.141E-01
RMM: 11 -0.159945601911E+04 0.13732E-03 -0.48663E-04 2449 0.145E-02 0.100E-01
RMM: 12 -0.159945583172E+04 0.18738E-03 -0.19061E-04 2367 0.921E-03 0.564E-02
RMM: 13 -0.159945578138E+04 0.50344E-04 -0.63356E-05 2073 0.503E-03 0.306E-02
RMM: 14 -0.159945576283E+04 0.18548E-04 -0.23978E-05 1551 0.293E-03 0.174E-02
RMM: 15 -0.159945576179E+04 0.10402E-05 -0.93857E-06 1369 0.186E-03
1670 T= 1472. E= -.14733032E+04 F= -.15994558E+04 E0= -.15994361E+04 EK= 0.54606E+02 SP= 0.72E+02 SK= 0.95E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159860039322E+04 0.85537E+00 -0.12655E+00 2420 0.793E-01 0.556E-01
RMM: 2 -0.159866791636E+04 -0.67523E-01 -0.32828E-01 2900 0.304E-01 0.122E+00
RMM: 3 -0.159875313640E+04 -0.85220E-01 -0.52147E-02 2646 0.127E-01 0.216E+00
RMM: 4 -0.159871920810E+04 0.33928E-01 -0.30791E-02 2589 0.928E-02 0.142E+00
RMM: 5 -0.159869995037E+04 0.19258E-01 -0.13698E-02 2510 0.646E-02 0.151E+00
RMM: 6 -0.159864567716E+04 0.54273E-01 -0.62746E-03 2507 0.439E-02 0.914E-01
RMM: 7 -0.159863506216E+04 0.10615E-01 -0.40481E-03 2529 0.384E-02 0.289E-01
RMM: 8 -0.159863471780E+04 0.34436E-03 -0.15993E-03 2432 0.253E-02 0.218E-01
RMM: 9 -0.159863814118E+04 -0.34234E-02 -0.17123E-03 2601 0.231E-02 0.348E-01
RMM: 10 -0.159863557031E+04 0.25709E-02 -0.14884E-03 2630 0.199E-02 0.203E-01
RMM: 11 -0.159863433440E+04 0.12359E-02 -0.64115E-04 2499 0.151E-02 0.129E-01
RMM: 12 -0.159863383285E+04 0.50155E-03 -0.20329E-04 2363 0.962E-03 0.548E-02
RMM: 13 -0.159863378698E+04 0.45864E-04 -0.59173E-05 2015 0.512E-03 0.282E-02
RMM: 14 -0.159863378024E+04 0.67388E-05 -0.22608E-05 1547 0.290E-03
1671 T= 1455. E= -.14732696E+04 F= -.15986338E+04 E0= -.15986143E+04 EK= 0.53987E+02 SP= 0.71E+02 SK= 0.14E-01
Information: wavefunction orthogonal band 1210 0.8595
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159829707927E+04 0.33671E+00 -0.12312E+00 2420 0.780E-01 0.564E-01
RMM: 2 -0.159842342429E+04 -0.12635E+00 -0.34480E-01 2913 0.301E-01 0.183E+00
RMM: 3 -0.159838144344E+04 0.41981E-01 -0.50670E-02 2621 0.127E-01 0.144E+00
RMM: 4 -0.159837952709E+04 0.19163E-02 -0.22667E-02 2554 0.852E-02 0.130E+00
RMM: 5 -0.159839328220E+04 -0.13755E-01 -0.10206E-02 2492 0.574E-02 0.158E+00
RMM: 6 -0.159834454405E+04 0.48738E-01 -0.61381E-03 2518 0.429E-02 0.594E-01
RMM: 7 -0.159833473936E+04 0.98047E-02 -0.34373E-03 2504 0.352E-02 0.319E-01
RMM: 8 -0.159834408770E+04 -0.93483E-02 -0.35266E-03 2639 0.285E-02 0.486E-01
RMM: 9 -0.159833380194E+04 0.10286E-01 -0.25164E-03 2628 0.263E-02 0.260E-01
RMM: 10 -0.159833238570E+04 0.14162E-02 -0.11144E-03 2505 0.205E-02 0.166E-01
RMM: 11 -0.159833199356E+04 0.39214E-03 -0.54032E-04 2450 0.153E-02 0.962E-02
RMM: 12 -0.159833182306E+04 0.17049E-03 -0.16579E-04 2354 0.916E-03 0.375E-02
RMM: 13 -0.159833180909E+04 0.13979E-04 -0.45525E-05 1815 0.431E-03 0.278E-02
RMM: 14 -0.159833179632E+04 0.12762E-04 -0.19602E-05 1483 0.264E-03 0.175E-02
RMM: 15 -0.159833179273E+04 0.35955E-05 -0.80008E-06 1370 0.174E-03
1672 T= 1453. E= -.14732742E+04 F= -.15983318E+04 E0= -.15983135E+04 EK= 0.53889E+02 SP= 0.71E+02 SK= 0.20E-01
Information: wavefunction orthogonal band 1207 0.8907
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159856687895E+04 -0.23508E+00 -0.11692E+00 2421 0.748E-01 0.532E-01
RMM: 2 -0.159860975349E+04 -0.42875E-01 -0.34365E-01 2939 0.292E-01 0.680E-01
RMM: 3 -0.159889957510E+04 -0.28982E+00 -0.53873E-02 2598 0.129E-01 0.328E+00
RMM: 4 -0.159861503871E+04 0.28454E+00 -0.21242E-02 2448 0.904E-02 0.872E-01
RMM: 5 -0.159866635432E+04 -0.51316E-01 -0.11265E-02 2553 0.603E-02 0.158E+00
RMM: 6 -0.159861530108E+04 0.51053E-01 -0.59179E-03 2494 0.424E-02 0.659E-01
RMM: 7 -0.159860604995E+04 0.92511E-02 -0.32717E-03 2511 0.338E-02 0.354E-01
RMM: 8 -0.159861135434E+04 -0.53044E-02 -0.26962E-03 2592 0.261E-02 0.439E-01
RMM: 9 -0.159860412013E+04 0.72342E-02 -0.19009E-03 2598 0.222E-02 0.216E-01
RMM: 10 -0.159860261217E+04 0.15080E-02 -0.86191E-04 2494 0.184E-02 0.165E-01
RMM: 11 -0.159860244954E+04 0.16263E-03 -0.48360E-04 2455 0.147E-02 0.993E-02
RMM: 12 -0.159860226658E+04 0.18296E-03 -0.17522E-04 2340 0.914E-03 0.554E-02
RMM: 13 -0.159860220805E+04 0.58533E-04 -0.56838E-05 2052 0.482E-03 0.299E-02
RMM: 14 -0.159860219239E+04 0.15665E-04 -0.18579E-05 1439 0.265E-03 0.191E-02
RMM: 15 -0.159860218488E+04 0.75064E-05 -0.79823E-06 1371 0.174E-03
1673 T= 1466. E= -.14732886E+04 F= -.15986022E+04 E0= -.15985857E+04 EK= 0.54396E+02 SP= 0.71E+02 SK= 0.27E-01
Information: wavefunction orthogonal band 1208 0.8889
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159918306690E+04 -0.58087E+00 -0.11211E+00 2420 0.734E-01 0.527E-01
RMM: 2 -0.159924185049E+04 -0.58784E-01 -0.32074E-01 2929 0.286E-01 0.107E+00
RMM: 3 -0.159934279216E+04 -0.10094E+00 -0.48145E-02 2609 0.123E-01 0.230E+00
RMM: 4 -0.159924438188E+04 0.98410E-01 -0.18477E-02 2515 0.811E-02 0.855E-01
RMM: 5 -0.159927759277E+04 -0.33211E-01 -0.97496E-03 2633 0.510E-02 0.144E+00
RMM: 6 -0.159922454048E+04 0.53052E-01 -0.48583E-03 2494 0.387E-02 0.688E-01
RMM: 7 -0.159921913797E+04 0.54025E-02 -0.34239E-03 2538 0.347E-02 0.316E-01
RMM: 8 -0.159922522902E+04 -0.60911E-02 -0.30764E-03 2623 0.275E-02 0.474E-01
RMM: 9 -0.159921637546E+04 0.88536E-02 -0.16501E-03 2531 0.235E-02 0.178E-01
RMM: 10 -0.159921705015E+04 -0.67469E-03 -0.10577E-03 2554 0.193E-02 0.174E-01
RMM: 11 -0.159921621479E+04 0.83536E-03 -0.53237E-04 2497 0.141E-02 0.107E-01
RMM: 12 -0.159921593281E+04 0.28198E-03 -0.16576E-04 2345 0.867E-03 0.462E-02
RMM: 13 -0.159921589036E+04 0.42451E-04 -0.49609E-05 1897 0.444E-03 0.235E-02
RMM: 14 -0.159921588217E+04 0.81906E-05 -0.16383E-05 1422 0.249E-03
1674 T= 1490. E= -.14733129E+04 F= -.15992159E+04 E0= -.15992018E+04 EK= 0.55271E+02 SP= 0.71E+02 SK= 0.31E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159978625142E+04 -0.57036E+00 -0.12021E+00 2420 0.764E-01 0.567E-01
RMM: 2 -0.159990710047E+04 -0.12085E+00 -0.34453E-01 2910 0.297E-01 0.178E+00
RMM: 3 -0.159989066425E+04 0.16436E-01 -0.52239E-02 2577 0.129E-01 0.175E+00
RMM: 4 -0.160007238671E+04 -0.18172E+00 -0.37145E-02 2639 0.957E-02 0.211E+00
RMM: 5 -0.159989275938E+04 0.17963E+00 -0.15280E-02 2486 0.680E-02 0.202E+00
RMM: 6 -0.159982448400E+04 0.68275E-01 -0.11684E-02 2557 0.596E-02 0.453E-01
RMM: 7 -0.159982452731E+04 -0.43303E-04 -0.40344E-03 2490 0.391E-02 0.391E-01
RMM: 8 -0.159982917987E+04 -0.46526E-02 -0.32918E-03 2571 0.298E-02 0.444E-01
RMM: 9 -0.159982309668E+04 0.60832E-02 -0.19358E-03 2553 0.236E-02 0.220E-01
RMM: 10 -0.159982175737E+04 0.13393E-02 -0.99345E-04 2488 0.195E-02 0.162E-01
RMM: 11 -0.159982149139E+04 0.26598E-03 -0.46649E-04 2441 0.144E-02 0.100E-01
RMM: 12 -0.159982135918E+04 0.13220E-03 -0.18447E-04 2342 0.889E-03 0.742E-02
RMM: 13 -0.159982127876E+04 0.80424E-04 -0.63420E-05 2117 0.528E-03 0.332E-02
RMM: 14 -0.159982126182E+04 0.16939E-04 -0.28174E-05 1620 0.315E-03 0.201E-02
RMM: 15 -0.159982126138E+04 0.44391E-06 -0.10478E-05 1372 0.200E-03
1675 T= 1514. E= -.14733322E+04 F= -.15998213E+04 E0= -.15998131E+04 EK= 0.56156E+02 SP= 0.70E+02 SK= 0.31E-01
Information: wavefunction orthogonal band 1209 0.8997
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160010610001E+04 -0.28484E+00 -0.13137E+00 2422 0.793E-01 0.594E-01
RMM: 2 -0.160014771140E+04 -0.41611E-01 -0.38149E-01 2928 0.310E-01 0.590E-01
RMM: 3 -0.160068088732E+04 -0.53318E+00 -0.78627E-02 2544 0.156E-01 0.506E+00
RMM: 4 -0.160026979946E+04 0.41109E+00 -0.43114E-02 2478 0.117E-01 0.176E+00
RMM: 5 -0.160020006762E+04 0.69732E-01 -0.17281E-02 2480 0.804E-02 0.145E+00
RMM: 6 -0.160019695314E+04 0.31145E-02 -0.10031E-02 2609 0.495E-02 0.119E+00
RMM: 7 -0.160014683164E+04 0.50121E-01 -0.60871E-03 2529 0.446E-02 0.287E-01
RMM: 8 -0.160014936273E+04 -0.25311E-02 -0.20444E-03 2482 0.279E-02 0.321E-01
RMM: 9 -0.160014865939E+04 0.70334E-03 -0.16112E-03 2540 0.210E-02 0.334E-01
RMM: 10 -0.160014611495E+04 0.25444E-02 -0.10658E-03 2521 0.198E-02 0.186E-01
RMM: 11 -0.160014589978E+04 0.21517E-03 -0.67077E-04 2501 0.168E-02 0.133E-01
RMM: 12 -0.160014573219E+04 0.16758E-03 -0.28930E-04 2430 0.114E-02 0.865E-02
RMM: 13 -0.160014562197E+04 0.11022E-03 -0.95355E-05 2295 0.662E-03 0.368E-02
RMM: 14 -0.160014560924E+04 0.12725E-04 -0.37968E-05 1708 0.360E-03 0.251E-02
RMM: 15 -0.160014560303E+04 0.62123E-05 -0.14478E-05 1388 0.237E-03
1676 T= 1530. E= -.14733483E+04 F= -.16001456E+04 E0= -.16001475E+04 EK= 0.56754E+02 SP= 0.70E+02 SK= 0.27E-01
Information: wavefunction orthogonal band 1206 0.8915
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159998130663E+04 0.16430E+00 -0.13428E+00 2420 0.810E-01 0.604E-01
RMM: 2 -0.160006838969E+04 -0.87083E-01 -0.39086E-01 2918 0.316E-01 0.140E+00
RMM: 3 -0.160016237052E+04 -0.93981E-01 -0.58133E-02 2630 0.135E-01 0.229E+00
RMM: 4 -0.160004136268E+04 0.12101E+00 -0.18076E-02 2513 0.837E-02 0.857E-01
RMM: 5 -0.160008046009E+04 -0.39097E-01 -0.10440E-02 2615 0.535E-02 0.156E+00
RMM: 6 -0.160002502336E+04 0.55437E-01 -0.56838E-03 2489 0.451E-02 0.401E-01
RMM: 7 -0.160003223486E+04 -0.72115E-02 -0.39649E-03 2596 0.314E-02 0.476E-01
RMM: 8 -0.160002433628E+04 0.78986E-02 -0.23409E-03 2554 0.263E-02 0.316E-01
RMM: 9 -0.160002621098E+04 -0.18747E-02 -0.17917E-03 2608 0.217E-02 0.331E-01
RMM: 10 -0.160002248668E+04 0.37243E-02 -0.13100E-03 2598 0.203E-02 0.181E-01
RMM: 11 -0.160002204542E+04 0.44125E-03 -0.58716E-04 2473 0.159E-02 0.108E-01
RMM: 12 -0.160002194965E+04 0.95768E-04 -0.23458E-04 2393 0.102E-02 0.606E-02
RMM: 13 -0.160002184135E+04 0.10831E-03 -0.74230E-05 2205 0.562E-03 0.417E-02
RMM: 14 -0.160002180632E+04 0.35027E-04 -0.24866E-05 1536 0.303E-03 0.250E-02
RMM: 15 -0.160002179927E+04 0.70520E-05 -0.10205E-05 1371 0.202E-03
1677 T= 1533. E= -.14733532E+04 F= -.16000218E+04 E0= -.16000343E+04 EK= 0.56889E+02 SP= 0.70E+02 SK= 0.22E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159941152306E+04 0.61028E+00 -0.14105E+00 2421 0.834E-01 0.628E-01
RMM: 2 -0.159945764424E+04 -0.46121E-01 -0.39923E-01 2936 0.321E-01 0.632E-01
RMM: 3 -0.160005475622E+04 -0.59711E+00 -0.84315E-02 2551 0.159E-01 0.501E+00
RMM: 4 -0.159955742113E+04 0.49734E+00 -0.46422E-02 2479 0.123E-01 0.172E+00
RMM: 5 -0.159946385342E+04 0.93568E-01 -0.16499E-02 2463 0.822E-02 0.672E-01
RMM: 6 -0.159954118927E+04 -0.77336E-01 -0.10393E-02 2653 0.474E-02 0.167E+00
RMM: 7 -0.159946110115E+04 0.80088E-01 -0.64797E-03 2547 0.424E-02 0.443E-01
RMM: 8 -0.159946315327E+04 -0.20521E-02 -0.44623E-03 2577 0.354E-02 0.503E-01
RMM: 9 -0.159945374424E+04 0.94090E-02 -0.18570E-03 2487 0.255E-02 0.225E-01
RMM: 10 -0.159945334846E+04 0.39578E-03 -0.98187E-04 2478 0.202E-02 0.173E-01
RMM: 11 -0.159945325147E+04 0.96984E-04 -0.66128E-04 2498 0.166E-02 0.133E-01
RMM: 12 -0.159945305675E+04 0.19472E-03 -0.29886E-04 2439 0.118E-02 0.730E-02
RMM: 13 -0.159945300084E+04 0.55913E-04 -0.10184E-04 2307 0.665E-03 0.485E-02
RMM: 14 -0.159945297324E+04 0.27593E-04 -0.37230E-05 1705 0.379E-03 0.268E-02
RMM: 15 -0.159945296729E+04 0.59524E-05 -0.15066E-05 1395 0.239E-03
1678 T= 1525. E= -.14733411E+04 F= -.15994530E+04 E0= -.15994721E+04 EK= 0.56565E+02 SP= 0.70E+02 SK= 0.17E-01
Information: wavefunction orthogonal band 1209 0.8997
Information: wavefunction orthogonal band 1210 0.8964
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159858304946E+04 0.86992E+00 -0.14043E+00 2420 0.844E-01 0.637E-01
RMM: 2 -0.159866863738E+04 -0.85588E-01 -0.39768E-01 2938 0.320E-01 0.149E+00
RMM: 3 -0.159877316002E+04 -0.10452E+00 -0.60434E-02 2604 0.139E-01 0.238E+00
RMM: 4 -0.159895627207E+04 -0.18311E+00 -0.45362E-02 2510 0.115E-01 0.409E+00
RMM: 5 -0.159870821740E+04 0.24805E+00 -0.23796E-02 2517 0.886E-02 0.115E+00
RMM: 6 -0.159863355600E+04 0.74661E-01 -0.88020E-03 2518 0.570E-02 0.507E-01
RMM: 7 -0.159862611879E+04 0.74372E-02 -0.52566E-03 2527 0.416E-02 0.346E-01
RMM: 8 -0.159862675275E+04 -0.63397E-03 -0.22384E-03 2458 0.292E-02 0.309E-01
RMM: 9 -0.159862719636E+04 -0.44361E-03 -0.17845E-03 2539 0.230E-02 0.357E-01
RMM: 10 -0.159862567495E+04 0.15214E-02 -0.15338E-03 2609 0.210E-02 0.235E-01
RMM: 11 -0.159862412370E+04 0.15513E-02 -0.79604E-04 2514 0.171E-02 0.142E-01
RMM: 12 -0.159862379542E+04 0.32828E-03 -0.30637E-04 2418 0.118E-02 0.635E-02
RMM: 13 -0.159862374142E+04 0.54003E-04 -0.87879E-05 2289 0.617E-03 0.483E-02
RMM: 14 -0.159862371484E+04 0.26577E-04 -0.33791E-05 1668 0.342E-03 0.292E-02
RMM: 15 -0.159862370677E+04 0.80701E-05 -0.13233E-05 1386 0.223E-03
1679 T= 1509. E= -.14733194E+04 F= -.15986237E+04 E0= -.15986448E+04 EK= 0.55965E+02 SP= 0.69E+02 SK= 0.15E-01
Information: wavefunction orthogonal band 1204 0.8900
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159776395686E+04 0.85976E+00 -0.13844E+00 2420 0.846E-01 0.584E-01
RMM: 2 -0.159784856505E+04 -0.84608E-01 -0.37621E-01 2926 0.314E-01 0.102E+00
RMM: 3 -0.159798247828E+04 -0.13391E+00 -0.60530E-02 2639 0.135E-01 0.259E+00
RMM: 4 -0.159800830394E+04 -0.25826E-01 -0.44363E-02 2527 0.113E-01 0.226E+00
RMM: 5 -0.159806874569E+04 -0.60442E-01 -0.27731E-02 2518 0.898E-02 0.327E+00
RMM: 6 -0.159780652975E+04 0.26222E+00 -0.12391E-02 2487 0.671E-02 0.456E-01
RMM: 7 -0.159780596500E+04 0.56476E-03 -0.76145E-03 2588 0.466E-02 0.394E-01
RMM: 8 -0.159780320713E+04 0.27579E-02 -0.20372E-03 2431 0.284E-02 0.257E-01
RMM: 9 -0.159780367255E+04 -0.46542E-03 -0.14846E-03 2507 0.238E-02 0.253E-01
RMM: 10 -0.159780701323E+04 -0.33407E-02 -0.19646E-03 2688 0.229E-02 0.342E-01
RMM: 11 -0.159780381847E+04 0.31948E-02 -0.13053E-03 2624 0.189E-02 0.164E-01
RMM: 12 -0.159780265228E+04 0.11662E-02 -0.38757E-04 2467 0.121E-02 0.802E-02
RMM: 13 -0.159780252888E+04 0.12340E-03 -0.12453E-04 2321 0.724E-03 0.492E-02
RMM: 14 -0.159780248518E+04 0.43702E-04 -0.47450E-05 1850 0.421E-03 0.282E-02
RMM: 15 -0.159780247687E+04 0.83166E-05 -0.21512E-05 1507 0.284E-03
1680 T= 1492. E= -.14733002E+04 F= -.15978025E+04 E0= -.15978221E+04 EK= 0.55361E+02 SP= 0.69E+02 SK= 0.15E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159723413634E+04 0.56835E+00 -0.14200E+00 2420 0.859E-01 0.606E-01
RMM: 2 -0.159732273056E+04 -0.88594E-01 -0.36647E-01 2921 0.316E-01 0.113E+00
RMM: 3 -0.159748051284E+04 -0.15778E+00 -0.63797E-02 2633 0.138E-01 0.277E+00
RMM: 4 -0.159745523966E+04 0.25273E-01 -0.43337E-02 2546 0.110E-01 0.186E+00
RMM: 5 -0.159757589134E+04 -0.12065E+00 -0.31701E-02 2537 0.919E-02 0.389E+00
RMM: 6 -0.159728034389E+04 0.29555E+00 -0.19042E-02 2530 0.790E-02 0.618E-01
RMM: 7 -0.159728303952E+04 -0.26956E-02 -0.81936E-03 2567 0.509E-02 0.525E-01
RMM: 8 -0.159727629180E+04 0.67477E-02 -0.43772E-03 2504 0.359E-02 0.566E-01
RMM: 9 -0.159727165128E+04 0.46405E-02 -0.19095E-03 2463 0.285E-02 0.224E-01
RMM: 10 -0.159727202829E+04 -0.37701E-03 -0.12445E-03 2479 0.228E-02 0.194E-01
RMM: 11 -0.159727191159E+04 0.11670E-03 -0.97179E-04 2546 0.180E-02 0.165E-01
RMM: 12 -0.159727111415E+04 0.79744E-03 -0.38559E-04 2449 0.127E-02 0.793E-02
RMM: 13 -0.159727100831E+04 0.10584E-03 -0.12415E-04 2334 0.728E-03 0.474E-02
RMM: 14 -0.159727098340E+04 0.24907E-04 -0.50427E-05 1827 0.423E-03 0.261E-02
RMM: 15 -0.159727097801E+04 0.53887E-05 -0.20258E-05 1489 0.276E-03
1681 T= 1484. E= -.14732922E+04 F= -.15972710E+04 E0= -.15972875E+04 EK= 0.55040E+02 SP= 0.69E+02 SK= 0.16E-01
Information: wavefunction orthogonal band 1210 0.8778
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159715081825E+04 0.12017E+00 -0.14335E+00 2421 0.861E-01 0.638E-01
RMM: 2 -0.159722437045E+04 -0.73552E-01 -0.38421E-01 2949 0.317E-01 0.118E+00
RMM: 3 -0.159741226631E+04 -0.18790E+00 -0.61521E-02 2610 0.139E-01 0.293E+00
RMM: 4 -0.159748597528E+04 -0.73709E-01 -0.38346E-02 2559 0.106E-01 0.273E+00
RMM: 5 -0.159724115754E+04 0.24482E+00 -0.17334E-02 2496 0.752E-02 0.149E+00
RMM: 6 -0.159720360179E+04 0.37556E-01 -0.12559E-02 2552 0.616E-02 0.712E-01
RMM: 7 -0.159719425583E+04 0.93460E-02 -0.45646E-03 2468 0.415E-02 0.436E-01
RMM: 8 -0.159720329629E+04 -0.90405E-02 -0.50406E-03 2634 0.353E-02 0.641E-01
RMM: 9 -0.159719077261E+04 0.12524E-01 -0.30637E-03 2576 0.306E-02 0.250E-01
RMM: 10 -0.159719004594E+04 0.72667E-03 -0.13116E-03 2471 0.234E-02 0.190E-01
RMM: 11 -0.159718994385E+04 0.10209E-03 -0.81999E-04 2483 0.180E-02 0.122E-01
RMM: 12 -0.159718955330E+04 0.39054E-03 -0.33947E-04 2458 0.115E-02 0.901E-02
RMM: 13 -0.159718930343E+04 0.24988E-03 -0.10888E-04 2311 0.695E-03 0.395E-02
RMM: 14 -0.159718929443E+04 0.89968E-05 -0.38669E-05 1713 0.383E-03
1682 T= 1487. E= -.14733124E+04 F= -.15971893E+04 E0= -.15972033E+04 EK= 0.55156E+02 SP= 0.69E+02 SK= 0.19E-01
Information: wavefunction orthogonal band 1208 0.8853
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159727472230E+04 -0.85419E-01 -0.14088E+00 2421 0.846E-01 0.618E-01
RMM: 2 -0.159749281160E+04 -0.21809E+00 -0.40205E-01 2935 0.319E-01 0.240E+00
RMM: 3 -0.159737508283E+04 0.11773E+00 -0.61469E-02 2609 0.139E-01 0.161E+00
RMM: 4 -0.159745824354E+04 -0.83161E-01 -0.49461E-02 2560 0.115E-01 0.250E+00
RMM: 5 -0.159735160343E+04 0.10664E+00 -0.19824E-02 2473 0.862E-02 0.114E+00
RMM: 6 -0.159735214067E+04 -0.53725E-03 -0.85916E-03 2561 0.485E-02 0.109E+00
RMM: 7 -0.159731641796E+04 0.35723E-01 -0.52474E-03 2507 0.416E-02 0.299E-01
RMM: 8 -0.159731573466E+04 0.68330E-03 -0.21520E-03 2437 0.299E-02 0.264E-01
RMM: 9 -0.159731557241E+04 0.16225E-03 -0.15076E-03 2499 0.245E-02 0.218E-01
RMM: 10 -0.159731799061E+04 -0.24182E-02 -0.12935E-03 2570 0.202E-02 0.262E-01
RMM: 11 -0.159731596540E+04 0.20252E-02 -0.88700E-04 2576 0.154E-02 0.182E-01
RMM: 12 -0.159731493594E+04 0.10295E-02 -0.31982E-04 2398 0.113E-02 0.677E-02
RMM: 13 -0.159731487349E+04 0.62452E-04 -0.97444E-05 2290 0.647E-03 0.444E-02
RMM: 14 -0.159731483861E+04 0.34877E-04 -0.43997E-05 1760 0.383E-03 0.265E-02
RMM: 15 -0.159731483455E+04 0.40619E-05 -0.18031E-05 1439 0.262E-03
1683 T= 1495. E= -.14733481E+04 F= -.15973148E+04 E0= -.15973293E+04 EK= 0.55476E+02 SP= 0.68E+02 SK= 0.20E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159714352580E+04 0.17131E+00 -0.15364E+00 2420 0.878E-01 0.645E-01
RMM: 2 -0.159730900452E+04 -0.16548E+00 -0.42822E-01 2928 0.331E-01 0.223E+00
RMM: 3 -0.159725750800E+04 0.51497E-01 -0.64558E-02 2585 0.144E-01 0.162E+00
RMM: 4 -0.159779664429E+04 -0.53914E+00 -0.57388E-02 2617 0.113E-01 0.454E+00
RMM: 5 -0.159724144725E+04 0.55520E+00 -0.30599E-02 2520 0.967E-02 0.118E+00
RMM: 6 -0.159719782918E+04 0.43618E-01 -0.13192E-02 2513 0.660E-02 0.608E-01
RMM: 7 -0.159719510669E+04 0.27225E-02 -0.77792E-03 2599 0.440E-02 0.438E-01
RMM: 8 -0.159720511740E+04 -0.10011E-01 -0.65943E-03 2640 0.390E-02 0.654E-01
RMM: 9 -0.159718767913E+04 0.17438E-01 -0.31070E-03 2520 0.316E-02 0.245E-01
RMM: 10 -0.159718710046E+04 0.57867E-03 -0.15076E-03 2481 0.247E-02 0.154E-01
RMM: 11 -0.159718716528E+04 -0.64813E-04 -0.66008E-04 2440 0.171E-02 0.981E-02
RMM: 12 -0.159718696377E+04 0.20150E-03 -0.35646E-04 2544 0.105E-02 0.837E-02
RMM: 13 -0.159718671812E+04 0.24565E-03 -0.10431E-04 2294 0.666E-03 0.348E-02
RMM: 14 -0.159718669922E+04 0.18900E-04 -0.41200E-05 1729 0.364E-03 0.245E-02
RMM: 15 -0.159718669298E+04 0.62399E-05 -0.13832E-05 1404 0.231E-03
1684 T= 1498. E= -.14733580E+04 F= -.15971867E+04 E0= -.15972037E+04 EK= 0.55573E+02 SP= 0.68E+02 SK= 0.20E-01
Information: wavefunction orthogonal band 1206 0.8887
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159660074794E+04 0.58595E+00 -0.15223E+00 2421 0.859E-01 0.652E-01
RMM: 2 -0.159666513496E+04 -0.64387E-01 -0.42544E-01 2925 0.329E-01 0.107E+00
RMM: 3 -0.159694128151E+04 -0.27615E+00 -0.69224E-02 2594 0.146E-01 0.330E+00
RMM: 4 -0.159689568301E+04 0.45599E-01 -0.37548E-02 2538 0.108E-01 0.315E+00
RMM: 5 -0.159667118084E+04 0.22450E+00 -0.15951E-02 2482 0.754E-02 0.102E+00
RMM: 6 -0.159666948757E+04 0.16933E-02 -0.10183E-02 2531 0.581E-02 0.706E-01
RMM: 7 -0.159664854128E+04 0.20946E-01 -0.49329E-03 2495 0.399E-02 0.436E-01
RMM: 8 -0.159664625795E+04 0.22833E-02 -0.21394E-03 2436 0.298E-02 0.270E-01
RMM: 9 -0.159664891371E+04 -0.26558E-02 -0.20715E-03 2571 0.254E-02 0.346E-01
RMM: 10 -0.159664723004E+04 0.16837E-02 -0.16173E-03 2605 0.210E-02 0.237E-01
RMM: 11 -0.159664532543E+04 0.19046E-02 -0.82398E-04 2509 0.175E-02 0.126E-01
RMM: 12 -0.159664509624E+04 0.22919E-03 -0.30814E-04 2433 0.114E-02 0.722E-02
RMM: 13 -0.159664489986E+04 0.19638E-03 -0.93790E-05 2326 0.611E-03 0.388E-02
RMM: 14 -0.159664486916E+04 0.30698E-04 -0.33472E-05 1670 0.338E-03 0.205E-02
RMM: 15 -0.159664486470E+04 0.44599E-05 -0.11818E-05 1372 0.214E-03
1685 T= 1490. E= -.14733451E+04 F= -.15966449E+04 E0= -.15966640E+04 EK= 0.55281E+02 SP= 0.68E+02 SK= 0.21E-01
Information: wavefunction orthogonal band 1205 0.8944
Information: wavefunction orthogonal band 1209 0.8618
Information: wavefunction orthogonal band 1210 0.8894
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159582624002E+04 0.81863E+00 -0.14062E+00 2420 0.833E-01 0.577E-01
RMM: 2 -0.159587837280E+04 -0.52133E-01 -0.38768E-01 2926 0.318E-01 0.636E-01
RMM: 3 -0.159627136102E+04 -0.39299E+00 -0.68047E-02 2671 0.138E-01 0.359E+00
RMM: 4 -0.159599420973E+04 0.27715E+00 -0.42860E-02 2488 0.115E-01 0.193E+00
RMM: 5 -0.159589555275E+04 0.98657E-01 -0.16258E-02 2473 0.793E-02 0.977E-01
RMM: 6 -0.159589728319E+04 -0.17304E-02 -0.78422E-03 2568 0.454E-02 0.119E+00
RMM: 7 -0.159586920973E+04 0.28073E-01 -0.48874E-03 2532 0.392E-02 0.299E-01
RMM: 8 -0.159587993061E+04 -0.10721E-01 -0.45569E-03 2633 0.335E-02 0.565E-01
RMM: 9 -0.159586723053E+04 0.12700E-01 -0.23731E-03 2540 0.271E-02 0.216E-01
RMM: 10 -0.159586698051E+04 0.25002E-03 -0.12427E-03 2502 0.219E-02 0.172E-01
RMM: 11 -0.159586684458E+04 0.13593E-03 -0.58502E-04 2450 0.163E-02 0.123E-01
RMM: 12 -0.159586661526E+04 0.22933E-03 -0.25576E-04 2408 0.106E-02 0.737E-02
RMM: 13 -0.159586654457E+04 0.70690E-04 -0.86122E-05 2284 0.618E-03 0.380E-02
RMM: 14 -0.159586652975E+04 0.14813E-04 -0.36226E-05 1685 0.351E-03 0.240E-02
RMM: 15 -0.159586652495E+04 0.48076E-05 -0.14150E-05 1390 0.227E-03
1686 T= 1476. E= -.14733184E+04 F= -.15958665E+04 E0= -.15958847E+04 EK= 0.54773E+02 SP= 0.68E+02 SK= 0.24E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159516626347E+04 0.70027E+00 -0.13969E+00 2420 0.843E-01 0.598E-01
RMM: 2 -0.159523672160E+04 -0.70458E-01 -0.37377E-01 2922 0.318E-01 0.132E+00
RMM: 3 -0.159534159256E+04 -0.10487E+00 -0.59411E-02 2600 0.137E-01 0.231E+00
RMM: 4 -0.159532893801E+04 0.12655E-01 -0.33749E-02 2610 0.947E-02 0.187E+00
RMM: 5 -0.159531269676E+04 0.16241E-01 -0.14718E-02 2508 0.680E-02 0.182E+00
RMM: 6 -0.159521733594E+04 0.95361E-01 -0.92032E-03 2540 0.516E-02 0.551E-01
RMM: 7 -0.159521066861E+04 0.66673E-02 -0.51340E-03 2540 0.401E-02 0.425E-01
RMM: 8 -0.159521468046E+04 -0.40119E-02 -0.43475E-03 2625 0.328E-02 0.542E-01
RMM: 9 -0.159520570472E+04 0.89757E-02 -0.22397E-03 2530 0.270E-02 0.209E-01
RMM: 10 -0.159520554164E+04 0.16308E-03 -0.10850E-03 2472 0.212E-02 0.183E-01
RMM: 11 -0.159520535076E+04 0.19088E-03 -0.73391E-04 2496 0.170E-02 0.142E-01
RMM: 12 -0.159520497836E+04 0.37240E-03 -0.28578E-04 2421 0.115E-02 0.637E-02
RMM: 13 -0.159520491169E+04 0.66669E-04 -0.80406E-05 2252 0.595E-03 0.377E-02
RMM: 14 -0.159520489242E+04 0.19276E-04 -0.29560E-05 1626 0.324E-03 0.202E-02
RMM: 15 -0.159520488986E+04 0.25538E-05 -0.10159E-05 1371 0.201E-03
1687 T= 1466. E= -.14732918E+04 F= -.15952049E+04 E0= -.15952190E+04 EK= 0.54401E+02 SP= 0.67E+02 SK= 0.29E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159495136199E+04 0.25353E+00 -0.13699E+00 2420 0.835E-01 0.593E-01
RMM: 2 -0.159509585974E+04 -0.14450E+00 -0.36799E-01 2893 0.316E-01 0.190E+00
RMM: 3 -0.159506993196E+04 0.25928E-01 -0.60238E-02 2645 0.136E-01 0.181E+00
RMM: 4 -0.159508583800E+04 -0.15906E-01 -0.41275E-02 2569 0.105E-01 0.169E+00
RMM: 5 -0.159499931448E+04 0.86524E-01 -0.15492E-02 2459 0.754E-02 0.678E-01
RMM: 6 -0.159503355946E+04 -0.34245E-01 -0.83410E-03 2588 0.456E-02 0.133E+00
RMM: 7 -0.159500140437E+04 0.32155E-01 -0.48021E-03 2530 0.357E-02 0.549E-01
RMM: 8 -0.159499515201E+04 0.62524E-02 -0.32454E-03 2562 0.303E-02 0.431E-01
RMM: 9 -0.159498965439E+04 0.54976E-02 -0.15365E-03 2485 0.243E-02 0.184E-01
RMM: 10 -0.159498945986E+04 0.19454E-03 -0.96943E-04 2489 0.204E-02 0.180E-01
RMM: 11 -0.159498922047E+04 0.23938E-03 -0.53060E-04 2465 0.154E-02 0.120E-01
RMM: 12 -0.159498905459E+04 0.16588E-03 -0.20775E-04 2352 0.992E-03 0.538E-02
RMM: 13 -0.159498902368E+04 0.30914E-04 -0.68033E-05 2152 0.534E-03 0.315E-02
RMM: 14 -0.159498901738E+04 0.62944E-05 -0.26399E-05 1601 0.300E-03
1688 T= 1469. E= -.14732804E+04 F= -.15949890E+04 E0= -.15949989E+04 EK= 0.54489E+02 SP= 0.67E+02 SK= 0.36E-01
Information: wavefunction orthogonal band 1209 0.8645
Information: wavefunction orthogonal band 1210 0.8531
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159536336990E+04 -0.37435E+00 -0.13041E+00 2420 0.820E-01 0.605E-01
RMM: 2 -0.159549090677E+04 -0.12754E+00 -0.34513E-01 2893 0.307E-01 0.186E+00
RMM: 3 -0.159546314758E+04 0.27759E-01 -0.55683E-02 2638 0.131E-01 0.159E+00
RMM: 4 -0.159552490214E+04 -0.61755E-01 -0.25029E-02 2538 0.909E-02 0.219E+00
RMM: 5 -0.159543164905E+04 0.93253E-01 -0.12202E-02 2494 0.623E-02 0.113E+00
RMM: 6 -0.159540659225E+04 0.25057E-01 -0.64281E-03 2522 0.471E-02 0.468E-01
RMM: 7 -0.159540389939E+04 0.26929E-02 -0.33102E-03 2487 0.322E-02 0.454E-01
RMM: 8 -0.159541488624E+04 -0.10987E-01 -0.42307E-03 2697 0.311E-02 0.528E-01
RMM: 9 -0.159540045902E+04 0.14427E-01 -0.30621E-03 2670 0.278E-02 0.268E-01
RMM: 10 -0.159539929496E+04 0.11641E-02 -0.11822E-03 2488 0.219E-02 0.155E-01
RMM: 11 -0.159539920337E+04 0.91594E-04 -0.54660E-04 2461 0.152E-02 0.114E-01
RMM: 12 -0.159539887558E+04 0.32779E-03 -0.22953E-04 2401 0.967E-03 0.601E-02
RMM: 13 -0.159539877053E+04 0.10504E-03 -0.60796E-05 2093 0.523E-03 0.303E-02
RMM: 14 -0.159539875843E+04 0.12104E-04 -0.23131E-05 1527 0.294E-03 0.179E-02
RMM: 15 -0.159539875775E+04 0.67778E-06 -0.90114E-06 1372 0.183E-03
1689 T= 1488. E= -.14732876E+04 F= -.15953988E+04 E0= -.15954080E+04 EK= 0.55215E+02 SP= 0.67E+02 SK= 0.40E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159632884436E+04 -0.93009E+00 -0.13391E+00 2420 0.822E-01 0.614E-01
RMM: 2 -0.159637930659E+04 -0.50462E-01 -0.37522E-01 2931 0.309E-01 0.751E-01
RMM: 3 -0.159682017129E+04 -0.44086E+00 -0.68844E-02 2585 0.144E-01 0.403E+00
RMM: 4 -0.159644090052E+04 0.37927E+00 -0.33040E-02 2491 0.106E-01 0.121E+00
RMM: 5 -0.159647739561E+04 -0.36495E-01 -0.16889E-02 2555 0.702E-02 0.195E+00
RMM: 6 -0.159638598639E+04 0.91409E-01 -0.11731E-02 2523 0.588E-02 0.823E-01
RMM: 7 -0.159637050132E+04 0.15485E-01 -0.46535E-03 2480 0.413E-02 0.348E-01
RMM: 8 -0.159637888652E+04 -0.83852E-02 -0.38393E-03 2561 0.322E-02 0.542E-01
RMM: 9 -0.159636862830E+04 0.10258E-01 -0.21560E-03 2540 0.253E-02 0.203E-01
RMM: 10 -0.159636864396E+04 -0.15663E-04 -0.12603E-03 2528 0.206E-02 0.195E-01
RMM: 11 -0.159636827261E+04 0.37136E-03 -0.85806E-04 2531 0.177E-02 0.165E-01
RMM: 12 -0.159636780479E+04 0.46781E-03 -0.36871E-04 2442 0.129E-02 0.748E-02
RMM: 13 -0.159636771555E+04 0.89245E-04 -0.10592E-04 2311 0.708E-03 0.344E-02
RMM: 14 -0.159636770805E+04 0.74994E-05 -0.37509E-05 1690 0.350E-03
1690 T= 1523. E= -.14733198E+04 F= -.15963677E+04 E0= -.15963800E+04 EK= 0.56491E+02 SP= 0.67E+02 SK= 0.39E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159745440163E+04 -0.10867E+01 -0.13741E+00 2420 0.832E-01 0.644E-01
RMM: 2 -0.159751305668E+04 -0.58655E-01 -0.38689E-01 2951 0.314E-01 0.954E-01
RMM: 3 -0.159791768083E+04 -0.40462E+00 -0.71159E-02 2573 0.147E-01 0.398E+00
RMM: 4 -0.159758142413E+04 0.33626E+00 -0.29314E-02 2487 0.102E-01 0.181E+00
RMM: 5 -0.159752868300E+04 0.52741E-01 -0.12812E-02 2567 0.651E-02 0.106E+00
RMM: 6 -0.159750819962E+04 0.20483E-01 -0.74578E-03 2538 0.470E-02 0.537E-01
RMM: 7 -0.159749903045E+04 0.91692E-02 -0.36561E-03 2496 0.332E-02 0.409E-01
RMM: 8 -0.159750050132E+04 -0.14709E-02 -0.25249E-03 2551 0.273E-02 0.348E-01
RMM: 9 -0.159749800912E+04 0.24922E-02 -0.18231E-03 2567 0.222E-02 0.321E-01
RMM: 10 -0.159749562192E+04 0.23872E-02 -0.10832E-03 2531 0.199E-02 0.183E-01
RMM: 11 -0.159749552974E+04 0.92178E-04 -0.66583E-04 2498 0.164E-02 0.154E-01
RMM: 12 -0.159749512280E+04 0.40694E-03 -0.31696E-04 2453 0.117E-02 0.779E-02
RMM: 13 -0.159749501299E+04 0.10980E-03 -0.91777E-05 2294 0.653E-03 0.366E-02
RMM: 14 -0.159749499435E+04 0.18644E-04 -0.34759E-05 1667 0.348E-03 0.238E-02
RMM: 15 -0.159749499105E+04 0.32984E-05 -0.13769E-05 1386 0.227E-03
1691 T= 1561. E= -.14733610E+04 F= -.15974950E+04 E0= -.15975121E+04 EK= 0.57903E+02 SP= 0.66E+02 SK= 0.31E-01
Information: wavefunction orthogonal band 1207 0.8062
Information: wavefunction orthogonal band 1210 0.8986
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159821742115E+04 -0.72243E+00 -0.14016E+00 2421 0.849E-01 0.675E-01
RMM: 2 -0.159847722655E+04 -0.25981E+00 -0.38527E-01 2910 0.322E-01 0.255E+00
RMM: 3 -0.159832312315E+04 0.15410E+00 -0.66993E-02 2582 0.145E-01 0.172E+00
RMM: 4 -0.159862512808E+04 -0.30200E+00 -0.61492E-02 2606 0.121E-01 0.247E+00
RMM: 5 -0.159846969200E+04 0.15544E+00 -0.34685E-02 2526 0.956E-02 0.313E+00
RMM: 6 -0.159826306862E+04 0.20662E+00 -0.21219E-02 2550 0.812E-02 0.549E-01
RMM: 7 -0.159827180786E+04 -0.87392E-02 -0.84743E-03 2583 0.489E-02 0.533E-01
RMM: 8 -0.159826043741E+04 0.11370E-01 -0.43857E-03 2489 0.364E-02 0.465E-01
RMM: 9 -0.159825794670E+04 0.24907E-02 -0.19093E-03 2457 0.281E-02 0.236E-01
RMM: 10 -0.159825791470E+04 0.32000E-04 -0.12901E-03 2490 0.218E-02 0.213E-01
RMM: 11 -0.159825726628E+04 0.64842E-03 -0.61932E-04 2455 0.168E-02 0.135E-01
RMM: 12 -0.159825703716E+04 0.22912E-03 -0.26139E-04 2401 0.106E-02 0.727E-02
RMM: 13 -0.159825697410E+04 0.63061E-04 -0.95572E-05 2302 0.638E-03 0.346E-02
RMM: 14 -0.159825696141E+04 0.12682E-04 -0.38230E-05 1675 0.370E-03 0.208E-02
RMM: 15 -0.159825695682E+04 0.45887E-05 -0.16389E-05 1422 0.241E-03
1692 T= 1588. E= -.14733913E+04 F= -.15982570E+04 E0= -.15982786E+04 EK= 0.58909E+02 SP= 0.66E+02 SK= 0.18E-01
Information: wavefunction orthogonal band 1208 0.8844
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159828880967E+04 -0.31848E-01 -0.14785E+00 2420 0.870E-01 0.685E-01
RMM: 2 -0.159844030024E+04 -0.15149E+00 -0.38664E-01 2914 0.331E-01 0.187E+00
RMM: 3 -0.159844844587E+04 -0.81456E-02 -0.67326E-02 2613 0.145E-01 0.219E+00
RMM: 4 -0.159879489492E+04 -0.34645E+00 -0.52288E-02 2513 0.123E-01 0.377E+00
RMM: 5 -0.159839531239E+04 0.39958E+00 -0.25319E-02 2499 0.910E-02 0.142E+00
RMM: 6 -0.159833536084E+04 0.59952E-01 -0.11114E-02 2497 0.630E-02 0.486E-01
RMM: 7 -0.159833977554E+04 -0.44147E-02 -0.59110E-03 2594 0.401E-02 0.485E-01
RMM: 8 -0.159834037913E+04 -0.60358E-03 -0.50989E-03 2614 0.343E-02 0.583E-01
RMM: 9 -0.159832991611E+04 0.10463E-01 -0.22703E-03 2495 0.288E-02 0.223E-01
RMM: 10 -0.159832989787E+04 0.18242E-04 -0.14125E-03 2505 0.235E-02 0.181E-01
RMM: 11 -0.159832949370E+04 0.40417E-03 -0.66045E-04 2451 0.170E-02 0.981E-02
RMM: 12 -0.159832932377E+04 0.16993E-03 -0.23340E-04 2426 0.969E-03 0.653E-02
RMM: 13 -0.159832917689E+04 0.14688E-03 -0.90002E-05 2302 0.578E-03 0.381E-02
RMM: 14 -0.159832915441E+04 0.22475E-04 -0.33555E-05 1672 0.356E-03 0.223E-02
RMM: 15 -0.159832914838E+04 0.60363E-05 -0.15716E-05 1403 0.245E-03
1693 T= 1595. E= -.14733912E+04 F= -.15983291E+04 E0= -.15983553E+04 EK= 0.59173E+02 SP= 0.66E+02 SK= 0.69E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159775051270E+04 0.57864E+00 -0.15839E+00 2421 0.889E-01 0.649E-01
RMM: 2 -0.159789552862E+04 -0.14502E+00 -0.42723E-01 2915 0.348E-01 0.206E+00
RMM: 3 -0.159790969938E+04 -0.14171E-01 -0.69226E-02 2590 0.150E-01 0.198E+00
RMM: 4 -0.159820409201E+04 -0.29439E+00 -0.58486E-02 2654 0.113E-01 0.298E+00
RMM: 5 -0.159789578091E+04 0.30831E+00 -0.29334E-02 2523 0.907E-02 0.181E+00
RMM: 6 -0.159780203998E+04 0.93741E-01 -0.15684E-02 2542 0.692E-02 0.571E-01
RMM: 7 -0.159779968099E+04 0.23590E-02 -0.76706E-03 2596 0.454E-02 0.393E-01
RMM: 8 -0.159781141472E+04 -0.11734E-01 -0.57180E-03 2616 0.350E-02 0.616E-01
RMM: 9 -0.159779492252E+04 0.16492E-01 -0.26816E-03 2505 0.301E-02 0.231E-01
RMM: 10 -0.159779467919E+04 0.24332E-03 -0.13699E-03 2493 0.231E-02 0.199E-01
RMM: 11 -0.159779454125E+04 0.13795E-03 -0.71218E-04 2476 0.173E-02 0.140E-01
RMM: 12 -0.159779419520E+04 0.34605E-03 -0.27796E-04 2398 0.114E-02 0.635E-02
RMM: 13 -0.159779417077E+04 0.24434E-04 -0.95985E-05 2323 0.636E-03 0.435E-02
RMM: 14 -0.159779415257E+04 0.18200E-04 -0.37229E-05 1702 0.370E-03 0.273E-02
RMM: 15 -0.159779414450E+04 0.80662E-05 -0.15672E-05 1406 0.243E-03
1694 T= 1584. E= -.14733677E+04 F= -.15977941E+04 E0= -.15978253E+04 EK= 0.58762E+02 SP= 0.66E+02 SK= 0.11E-02
Information: wavefunction orthogonal band 1208 0.8910
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159697428225E+04 0.81987E+00 -0.16787E+00 2420 0.914E-01 0.609E-01
RMM: 2 -0.159756406756E+04 -0.58979E+00 -0.48742E-01 2896 0.363E-01 0.417E+00
RMM: 3 -0.159703979404E+04 0.52427E+00 -0.87718E-02 2556 0.169E-01 0.106E+00
RMM: 4 -0.159752343834E+04 -0.48364E+00 -0.70033E-02 2627 0.129E-01 0.369E+00
RMM: 5 -0.159712149863E+04 0.40194E+00 -0.34089E-02 2509 0.988E-02 0.164E+00
RMM: 6 -0.159702560741E+04 0.95891E-01 -0.14923E-02 2499 0.715E-02 0.485E-01
RMM: 7 -0.159703819819E+04 -0.12591E-01 -0.77668E-03 2601 0.448E-02 0.554E-01
RMM: 8 -0.159702883567E+04 0.93625E-02 -0.52793E-03 2569 0.363E-02 0.526E-01
RMM: 9 -0.159702308381E+04 0.57519E-02 -0.27027E-03 2509 0.312E-02 0.238E-01
RMM: 10 -0.159702274151E+04 0.34230E-03 -0.13867E-03 2476 0.232E-02 0.206E-01
RMM: 11 -0.159702212008E+04 0.62143E-03 -0.77830E-04 2480 0.178E-02 0.123E-01
RMM: 12 -0.159702185532E+04 0.26475E-03 -0.25493E-04 2400 0.107E-02 0.730E-02
RMM: 13 -0.159702177226E+04 0.83058E-04 -0.99109E-05 2306 0.625E-03 0.369E-02
RMM: 14 -0.159702175881E+04 0.13451E-04 -0.39301E-05 1719 0.376E-03 0.242E-02
RMM: 15 -0.159702175006E+04 0.87484E-05 -0.18011E-05 1430 0.256E-03
1695 T= 1565. E= -.14733321E+04 F= -.15970218E+04 E0= -.15970590E+04 EK= 0.58044E+02 SP= 0.66E+02 SK= 0.54E-04
Information: wavefunction orthogonal band 1206 0.8923
Information: wavefunction orthogonal band 1210 0.8989
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159643391085E+04 0.58785E+00 -0.16208E+00 2420 0.910E-01 0.625E-01
RMM: 2 -0.159672192613E+04 -0.28802E+00 -0.45192E-01 2911 0.347E-01 0.270E+00
RMM: 3 -0.159652663653E+04 0.19529E+00 -0.72550E-02 2596 0.153E-01 0.144E+00
RMM: 4 -0.159677311403E+04 -0.24648E+00 -0.61308E-02 2662 0.115E-01 0.213E+00
RMM: 5 -0.159667583015E+04 0.97284E-01 -0.33665E-02 2529 0.942E-02 0.303E+00
RMM: 6 -0.159648532447E+04 0.19051E+00 -0.20847E-02 2530 0.821E-02 0.553E-01
RMM: 7 -0.159648428997E+04 0.10345E-02 -0.83740E-03 2551 0.508E-02 0.429E-01
RMM: 8 -0.159649706835E+04 -0.12778E-01 -0.69430E-03 2651 0.381E-02 0.562E-01
RMM: 9 -0.159648058522E+04 0.16483E-01 -0.35197E-03 2554 0.310E-02 0.221E-01
RMM: 10 -0.159647990667E+04 0.67856E-03 -0.14676E-03 2479 0.240E-02 0.225E-01
RMM: 11 -0.159647934723E+04 0.55944E-03 -0.71697E-04 2444 0.178E-02 0.134E-01
RMM: 12 -0.159647910464E+04 0.24259E-03 -0.27372E-04 2401 0.114E-02 0.616E-02
RMM: 13 -0.159647905363E+04 0.51005E-04 -0.10116E-04 2344 0.642E-03 0.350E-02
RMM: 14 -0.159647904420E+04 0.94290E-05 -0.36207E-05 1683 0.370E-03
1696 T= 1549. E= -.14733170E+04 F= -.15964790E+04 E0= -.15965223E+04 EK= 0.57473E+02 SP= 0.66E+02 SK= 0.15E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159638642214E+04 0.92631E-01 -0.15442E+00 2420 0.881E-01 0.632E-01
RMM: 2 -0.159644967564E+04 -0.63253E-01 -0.43321E-01 2936 0.333E-01 0.789E-01
RMM: 3 -0.159677443016E+04 -0.32475E+00 -0.74876E-02 2596 0.150E-01 0.326E+00
RMM: 4 -0.159656357231E+04 0.21086E+00 -0.46241E-02 2480 0.120E-01 0.170E+00
RMM: 5 -0.159661105281E+04 -0.47481E-01 -0.22904E-02 2560 0.822E-02 0.264E+00
RMM: 6 -0.159643840338E+04 0.17265E+00 -0.10343E-02 2486 0.584E-02 0.565E-01
RMM: 7 -0.159643409939E+04 0.43040E-02 -0.66147E-03 2546 0.461E-02 0.357E-01
RMM: 8 -0.159644329221E+04 -0.91928E-02 -0.44332E-03 2571 0.342E-02 0.499E-01
RMM: 9 -0.159643328547E+04 0.10007E-01 -0.26290E-03 2547 0.275E-02 0.258E-01
RMM: 10 -0.159643159043E+04 0.16950E-02 -0.12177E-03 2470 0.224E-02 0.174E-01
RMM: 11 -0.159643185102E+04 -0.26059E-03 -0.78702E-04 2488 0.180E-02 0.201E-01
RMM: 12 -0.159643113593E+04 0.71510E-03 -0.33486E-04 2420 0.126E-02 0.635E-02
RMM: 13 -0.159643109159E+04 0.44342E-04 -0.96486E-05 2307 0.635E-03 0.326E-02
RMM: 14 -0.159643107876E+04 0.12825E-04 -0.39118E-05 1736 0.344E-03 0.209E-02
RMM: 15 -0.159643107751E+04 0.12527E-05 -0.12194E-05 1387 0.213E-03
1697 T= 1545. E= -.14733206E+04 F= -.15964311E+04 E0= -.15964790E+04 EK= 0.57332E+02 SP= 0.66E+02 SK= 0.42E-02
Information: wavefunction orthogonal band 1207 0.8842
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159676582130E+04 -0.33474E+00 -0.15566E+00 2420 0.884E-01 0.679E-01
RMM: 2 -0.159693872079E+04 -0.17290E+00 -0.44333E-01 2925 0.336E-01 0.186E+00
RMM: 3 -0.159688174956E+04 0.56971E-01 -0.67082E-02 2579 0.147E-01 0.166E+00
RMM: 4 -0.159713698539E+04 -0.25524E+00 -0.50205E-02 2548 0.119E-01 0.303E+00
RMM: 5 -0.159693169827E+04 0.20529E+00 -0.25653E-02 2498 0.885E-02 0.212E+00
RMM: 6 -0.159681854963E+04 0.11315E+00 -0.13803E-02 2518 0.680E-02 0.461E-01
RMM: 7 -0.159682239806E+04 -0.38484E-02 -0.61413E-03 2556 0.431E-02 0.518E-01
RMM: 8 -0.159681923619E+04 0.31619E-02 -0.48660E-03 2569 0.360E-02 0.495E-01
RMM: 9 -0.159681167377E+04 0.75624E-02 -0.25858E-03 2512 0.302E-02 0.215E-01
RMM: 10 -0.159681194027E+04 -0.26650E-03 -0.13410E-03 2473 0.235E-02 0.221E-01
RMM: 11 -0.159681104842E+04 0.89184E-03 -0.67313E-04 2454 0.172E-02 0.105E-01
RMM: 12 -0.159681092814E+04 0.12028E-03 -0.22048E-04 2390 0.998E-03 0.685E-02
RMM: 13 -0.159681082644E+04 0.10169E-03 -0.88538E-05 2265 0.565E-03 0.348E-02
RMM: 14 -0.159681081438E+04 0.12066E-04 -0.28826E-05 1645 0.320E-03 0.207E-02
RMM: 15 -0.159681081098E+04 0.33949E-05 -0.11612E-05 1371 0.212E-03
1698 T= 1551. E= -.14733440E+04 F= -.15968108E+04 E0= -.15968625E+04 EK= 0.57556E+02 SP= 0.66E+02 SK= 0.84E-02
Information: wavefunction orthogonal band 1210 0.8374
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159722001927E+04 -0.40920E+00 -0.15521E+00 2420 0.893E-01 0.690E-01
RMM: 2 -0.159736295618E+04 -0.14294E+00 -0.41770E-01 2917 0.335E-01 0.186E+00
RMM: 3 -0.159739526314E+04 -0.32307E-01 -0.70500E-02 2608 0.149E-01 0.220E+00
RMM: 4 -0.159781897477E+04 -0.42371E+00 -0.53369E-02 2567 0.118E-01 0.353E+00
RMM: 5 -0.159728651029E+04 0.53246E+00 -0.25502E-02 2501 0.902E-02 0.118E+00
RMM: 6 -0.159727404474E+04 0.12466E-01 -0.13369E-02 2547 0.636E-02 0.538E-01
RMM: 7 -0.159726636101E+04 0.76837E-02 -0.48988E-03 2507 0.403E-02 0.391E-01
RMM: 8 -0.159726694956E+04 -0.58855E-03 -0.24705E-03 2477 0.296E-02 0.345E-01
RMM: 9 -0.159726798094E+04 -0.10314E-02 -0.22382E-03 2600 0.248E-02 0.339E-01
RMM: 10 -0.159726562312E+04 0.23578E-02 -0.18238E-03 2614 0.224E-02 0.234E-01
RMM: 11 -0.159726346259E+04 0.21605E-02 -0.76401E-04 2479 0.177E-02 0.116E-01
RMM: 12 -0.159726321307E+04 0.24952E-03 -0.26261E-04 2408 0.110E-02 0.617E-02
RMM: 13 -0.159726316126E+04 0.51805E-04 -0.77652E-05 2242 0.582E-03 0.377E-02
RMM: 14 -0.159726314464E+04 0.16621E-04 -0.31305E-05 1653 0.337E-03 0.207E-02
RMM: 15 -0.159726314334E+04 0.12983E-05 -0.13705E-05 1387 0.230E-03
1699 T= 1558. E= -.14733680E+04 F= -.15972631E+04 E0= -.15973185E+04 EK= 0.57802E+02 SP= 0.66E+02 SK= 0.15E-01
Information: wavefunction orthogonal band 1203 0.8793
Information: wavefunction orthogonal band 1207 0.8937
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159737605771E+04 -0.11291E+00 -0.15301E+00 2420 0.898E-01 0.678E-01
RMM: 2 -0.159742317918E+04 -0.47121E-01 -0.37463E-01 2914 0.332E-01 0.782E-01
RMM: 3 -0.159806827549E+04 -0.64510E+00 -0.87939E-02 2585 0.162E-01 0.490E+00
RMM: 4 -0.159749378095E+04 0.57449E+00 -0.40136E-02 2460 0.120E-01 0.191E+00
RMM: 5 -0.159748707957E+04 0.67014E-02 -0.18652E-02 2528 0.804E-02 0.134E+00
RMM: 6 -0.159743390198E+04 0.53178E-01 -0.10358E-02 2595 0.514E-02 0.593E-01
RMM: 7 -0.159741782244E+04 0.16080E-01 -0.43023E-03 2465 0.395E-02 0.388E-01
RMM: 8 -0.159742262357E+04 -0.48011E-02 -0.30213E-03 2541 0.301E-02 0.394E-01
RMM: 9 -0.159741737962E+04 0.52439E-02 -0.18160E-03 2539 0.230E-02 0.270E-01
RMM: 10 -0.159741626747E+04 0.11122E-02 -0.13279E-03 2541 0.217E-02 0.256E-01
RMM: 11 -0.159741539360E+04 0.87387E-03 -0.83873E-04 2503 0.190E-02 0.128E-01
RMM: 12 -0.159741514285E+04 0.25075E-03 -0.33087E-04 2437 0.123E-02 0.660E-02
RMM: 13 -0.159741507362E+04 0.69230E-04 -0.89729E-05 2303 0.641E-03 0.343E-02
RMM: 14 -0.159741506408E+04 0.95455E-05 -0.42049E-05 1750 0.343E-03
1700 T= 1556. E= -.14733714E+04 F= -.15974151E+04 E0= -.15974728E+04 EK= 0.57713E+02 SP= 0.66E+02 SK= 0.24E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159712047041E+04 0.29460E+00 -0.16201E+00 2420 0.925E-01 0.709E-01
RMM: 2 -0.159721782333E+04 -0.97353E-01 -0.39390E-01 2898 0.344E-01 0.135E+00
RMM: 3 -0.159743413691E+04 -0.21631E+00 -0.72600E-02 2596 0.151E-01 0.322E+00
RMM: 4 -0.159743673103E+04 -0.25941E-02 -0.65551E-02 2509 0.137E-01 0.363E+00
RMM: 5 -0.159743992020E+04 -0.31892E-02 -0.43466E-02 2554 0.111E-01 0.211E+00
RMM: 6 -0.159717483779E+04 0.26508E+00 -0.15788E-02 2474 0.725E-02 0.558E-01
RMM: 7 -0.159717097810E+04 0.38597E-02 -0.97420E-03 2580 0.499E-02 0.466E-01
RMM: 8 -0.159716928822E+04 0.16899E-02 -0.52647E-03 2542 0.366E-02 0.507E-01
RMM: 9 -0.159716124263E+04 0.80456E-02 -0.20003E-03 2456 0.278E-02 0.216E-01
RMM: 10 -0.159716128856E+04 -0.45924E-04 -0.12977E-03 2490 0.228E-02 0.223E-01
RMM: 11 -0.159716111227E+04 0.17629E-03 -0.82929E-04 2490 0.186E-02 0.172E-01
RMM: 12 -0.159716070124E+04 0.41104E-03 -0.37540E-04 2430 0.133E-02 0.580E-02
RMM: 13 -0.159716066053E+04 0.40706E-04 -0.11706E-04 2324 0.699E-03 0.428E-02
RMM: 14 -0.159716064614E+04 0.14392E-04 -0.47408E-05 1818 0.410E-03 0.266E-02
RMM: 15 -0.159716064256E+04 0.35792E-05 -0.20987E-05 1504 0.267E-03
1701 T= 1542. E= -.14733410E+04 F= -.15971606E+04 E0= -.15972172E+04 EK= 0.57201E+02 SP= 0.67E+02 SK= 0.33E-01
Information: wavefunction orthogonal band 1209 0.8872
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159667999341E+04 0.48065E+00 -0.16573E+00 2420 0.927E-01 0.679E-01
RMM: 2 -0.159674000237E+04 -0.60009E-01 -0.41439E-01 2913 0.348E-01 0.684E-01
RMM: 3 -0.159732077007E+04 -0.58077E+00 -0.91599E-02 2574 0.162E-01 0.386E+00
RMM: 4 -0.159686769632E+04 0.45307E+00 -0.55874E-02 2489 0.132E-01 0.187E+00
RMM: 5 -0.159698040034E+04 -0.11270E+00 -0.30884E-02 2556 0.946E-02 0.320E+00
RMM: 6 -0.159674371731E+04 0.23668E+00 -0.16420E-02 2496 0.725E-02 0.993E-01
RMM: 7 -0.159672978961E+04 0.13928E-01 -0.82889E-03 2506 0.558E-02 0.379E-01
RMM: 8 -0.159673454809E+04 -0.47585E-02 -0.52368E-03 2565 0.361E-02 0.576E-01
RMM: 9 -0.159672365438E+04 0.10894E-01 -0.23280E-03 2464 0.291E-02 0.220E-01
RMM: 10 -0.159672388694E+04 -0.23256E-03 -0.14709E-03 2505 0.239E-02 0.240E-01
RMM: 11 -0.159672352339E+04 0.36355E-03 -0.89066E-04 2486 0.195E-02 0.176E-01
RMM: 12 -0.159672317911E+04 0.34428E-03 -0.44080E-04 2446 0.141E-02 0.934E-02
RMM: 13 -0.159672306186E+04 0.11725E-03 -0.14815E-04 2316 0.820E-03 0.483E-02
RMM: 14 -0.159672303277E+04 0.29086E-04 -0.57509E-05 1966 0.450E-03 0.266E-02
RMM: 15 -0.159672303426E+04 -0.14957E-05 -0.23259E-05 1555 0.283E-03
1702 T= 1522. E= -.14733168E+04 F= -.15967230E+04 E0= -.15967737E+04 EK= 0.56463E+02 SP= 0.67E+02 SK= 0.39E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159630132513E+04 0.42171E+00 -0.15972E+00 2420 0.902E-01 0.638E-01
RMM: 2 -0.159645265677E+04 -0.15133E+00 -0.42504E-01 2912 0.345E-01 0.200E+00
RMM: 3 -0.159644479034E+04 0.78664E-02 -0.65735E-02 2618 0.145E-01 0.202E+00
RMM: 4 -0.159656468692E+04 -0.11990E+00 -0.51991E-02 2648 0.110E-01 0.174E+00
RMM: 5 -0.159655206333E+04 0.12624E-01 -0.27766E-02 2522 0.846E-02 0.282E+00
RMM: 6 -0.159635139479E+04 0.20067E+00 -0.17384E-02 2536 0.729E-02 0.644E-01
RMM: 7 -0.159634726010E+04 0.41347E-02 -0.76207E-03 2560 0.492E-02 0.329E-01
RMM: 8 -0.159634747373E+04 -0.21362E-03 -0.25719E-03 2498 0.300E-02 0.276E-01
RMM: 9 -0.159635253154E+04 -0.50578E-02 -0.26126E-03 2595 0.263E-02 0.399E-01
RMM: 10 -0.159634580902E+04 0.67225E-02 -0.15327E-03 2551 0.220E-02 0.203E-01
RMM: 11 -0.159634537014E+04 0.43888E-03 -0.74520E-04 2488 0.174E-02 0.149E-01
RMM: 12 -0.159634504670E+04 0.32344E-03 -0.31078E-04 2405 0.117E-02 0.642E-02
RMM: 13 -0.159634498651E+04 0.60185E-04 -0.92944E-05 2295 0.648E-03 0.347E-02
RMM: 14 -0.159634497736E+04 0.91590E-05 -0.34524E-05 1671 0.357E-03
1703 T= 1503. E= -.14733111E+04 F= -.15963450E+04 E0= -.15963848E+04 EK= 0.55749E+02 SP= 0.67E+02 SK= 0.42E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159605845035E+04 0.28654E+00 -0.15580E+00 2421 0.880E-01 0.613E-01
RMM: 2 -0.159626573045E+04 -0.20728E+00 -0.43080E-01 2923 0.340E-01 0.259E+00
RMM: 3 -0.159616323517E+04 0.10250E+00 -0.64666E-02 2588 0.145E-01 0.162E+00
RMM: 4 -0.159619100323E+04 -0.27768E-01 -0.37309E-02 2577 0.105E-01 0.193E+00
RMM: 5 -0.159612595085E+04 0.65052E-01 -0.16167E-02 2476 0.751E-02 0.943E-01
RMM: 6 -0.159614766657E+04 -0.21716E-01 -0.88457E-03 2625 0.450E-02 0.975E-01
RMM: 7 -0.159610486982E+04 0.42797E-01 -0.45976E-03 2507 0.379E-02 0.311E-01
RMM: 8 -0.159611674898E+04 -0.11879E-01 -0.44069E-03 2626 0.324E-02 0.515E-01
RMM: 9 -0.159610362899E+04 0.13120E-01 -0.28980E-03 2592 0.282E-02 0.283E-01
RMM: 10 -0.159610289545E+04 0.73354E-03 -0.14007E-03 2513 0.227E-02 0.196E-01
RMM: 11 -0.159610237487E+04 0.52058E-03 -0.63636E-04 2455 0.166E-02 0.130E-01
RMM: 12 -0.159610219761E+04 0.17726E-03 -0.23485E-04 2341 0.106E-02 0.743E-02
RMM: 13 -0.159610212738E+04 0.70223E-04 -0.80038E-05 2247 0.596E-03 0.378E-02
RMM: 14 -0.159610211926E+04 0.81193E-05 -0.29402E-05 1636 0.339E-03
1704 T= 1487. E= -.14733121E+04 F= -.15961021E+04 E0= -.15961286E+04 EK= 0.55166E+02 SP= 0.68E+02 SK= 0.41E-01
Information: wavefunction orthogonal band 1204 0.8983
Information: wavefunction orthogonal band 1208 0.8784
Information: wavefunction orthogonal band 1209 0.8567
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159592052239E+04 0.18160E+00 -0.14739E+00 2421 0.856E-01 0.609E-01
RMM: 2 -0.159597907037E+04 -0.58548E-01 -0.39659E-01 2933 0.328E-01 0.995E-01
RMM: 3 -0.159626945674E+04 -0.29039E+00 -0.63584E-02 2601 0.141E-01 0.355E+00
RMM: 4 -0.159602044665E+04 0.24901E+00 -0.29590E-02 2496 0.103E-01 0.184E+00
RMM: 5 -0.159601572726E+04 0.47194E-02 -0.14240E-02 2491 0.732E-02 0.122E+00
RMM: 6 -0.159598160573E+04 0.34122E-01 -0.70706E-03 2581 0.435E-02 0.594E-01
RMM: 7 -0.159596939762E+04 0.12208E-01 -0.50837E-03 2579 0.361E-02 0.403E-01
RMM: 8 -0.159596975307E+04 -0.35545E-03 -0.35694E-03 2580 0.294E-02 0.429E-01
RMM: 9 -0.159596354772E+04 0.62053E-02 -0.21871E-03 2562 0.252E-02 0.271E-01
RMM: 10 -0.159596205386E+04 0.14939E-02 -0.12083E-03 2508 0.214E-02 0.162E-01
RMM: 11 -0.159596175341E+04 0.30045E-03 -0.56046E-04 2442 0.160E-02 0.103E-01
RMM: 12 -0.159596163015E+04 0.12326E-03 -0.21378E-04 2342 0.102E-02 0.650E-02
RMM: 13 -0.159596160666E+04 0.23491E-04 -0.66881E-05 2199 0.540E-03 0.503E-02
RMM: 14 -0.159596156539E+04 0.41278E-04 -0.26127E-05 1607 0.315E-03 0.265E-02
RMM: 15 -0.159596155695E+04 0.84347E-05 -0.10245E-05 1374 0.203E-03
1705 T= 1474. E= -.14733166E+04 F= -.15959616E+04 E0= -.15959763E+04 EK= 0.54696E+02 SP= 0.68E+02 SK= 0.37E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159581515815E+04 0.14641E+00 -0.14412E+00 2420 0.851E-01 0.599E-01
RMM: 2 -0.159600110236E+04 -0.18594E+00 -0.38383E-01 2912 0.326E-01 0.241E+00
RMM: 3 -0.159589524531E+04 0.10586E+00 -0.58024E-02 2614 0.137E-01 0.135E+00
RMM: 4 -0.159662277098E+04 -0.72753E+00 -0.55394E-02 2552 0.118E-01 0.453E+00
RMM: 5 -0.159586431453E+04 0.75846E+00 -0.29317E-02 2503 0.986E-02 0.705E-01
RMM: 6 -0.159586771337E+04 -0.33988E-02 -0.11440E-02 2609 0.597E-02 0.577E-01
RMM: 7 -0.159585952728E+04 0.81861E-02 -0.41657E-03 2454 0.384E-02 0.442E-01
RMM: 8 -0.159586662028E+04 -0.70930E-02 -0.39404E-03 2577 0.322E-02 0.485E-01
RMM: 9 -0.159585574301E+04 0.10877E-01 -0.22760E-03 2536 0.271E-02 0.222E-01
RMM: 10 -0.159585524188E+04 0.50113E-03 -0.99745E-04 2465 0.201E-02 0.180E-01
RMM: 11 -0.159585492971E+04 0.31217E-03 -0.46960E-04 2429 0.148E-02 0.905E-02
RMM: 12 -0.159585487910E+04 0.50617E-04 -0.17417E-04 2323 0.902E-03 0.581E-02
RMM: 13 -0.159585482641E+04 0.52685E-04 -0.69818E-05 2120 0.506E-03 0.341E-02
RMM: 14 -0.159585480301E+04 0.23398E-04 -0.26855E-05 1612 0.299E-03 0.195E-02
RMM: 15 -0.159585479550E+04 0.75183E-05 -0.94984E-06 1374 0.193E-03
1706 T= 1464. E= -.14733053E+04 F= -.15958548E+04 E0= -.15958608E+04 EK= 0.54302E+02 SP= 0.68E+02 SK= 0.30E-01
Information: wavefunction orthogonal band 1210 0.8751
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159582302682E+04 0.31776E-01 -0.14071E+00 2420 0.854E-01 0.588E-01
RMM: 2 -0.159593343055E+04 -0.11040E+00 -0.36599E-01 2907 0.320E-01 0.169E+00
RMM: 3 -0.159594643206E+04 -0.13002E-01 -0.56449E-02 2661 0.133E-01 0.192E+00
RMM: 4 -0.159647762521E+04 -0.53119E+00 -0.47408E-02 2521 0.114E-01 0.436E+00
RMM: 5 -0.159587280734E+04 0.60482E+00 -0.23903E-02 2493 0.913E-02 0.683E-01
RMM: 6 -0.159586969197E+04 0.31154E-02 -0.87911E-03 2529 0.583E-02 0.482E-01
RMM: 7 -0.159586666789E+04 0.30241E-02 -0.46272E-03 2545 0.364E-02 0.394E-01
RMM: 8 -0.159587256419E+04 -0.58963E-02 -0.39039E-03 2622 0.301E-02 0.512E-01
RMM: 9 -0.159586272651E+04 0.98377E-02 -0.18434E-03 2520 0.229E-02 0.269E-01
RMM: 10 -0.159586168238E+04 0.10441E-02 -0.14228E-03 2581 0.216E-02 0.195E-01
RMM: 11 -0.159586113576E+04 0.54662E-03 -0.66622E-04 2470 0.168E-02 0.132E-01
RMM: 12 -0.159586082642E+04 0.30934E-03 -0.24140E-04 2352 0.108E-02 0.583E-02
RMM: 13 -0.159586079317E+04 0.33250E-04 -0.74785E-05 2246 0.563E-03 0.385E-02
RMM: 14 -0.159586076012E+04 0.33049E-04 -0.31596E-05 1667 0.326E-03 0.197E-02
RMM: 15 -0.159586075254E+04 0.75780E-05 -0.10620E-05 1377 0.203E-03
1707 T= 1457. E= -.14732903E+04 F= -.15958608E+04 E0= -.15958606E+04 EK= 0.54058E+02 SP= 0.68E+02 SK= 0.23E-01
Information: wavefunction orthogonal band 1206 0.8895
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159610812655E+04 -0.24737E+00 -0.13919E+00 2420 0.847E-01 0.601E-01
RMM: 2 -0.159618710021E+04 -0.78974E-01 -0.37684E-01 2930 0.318E-01 0.117E+00
RMM: 3 -0.159632878799E+04 -0.14169E+00 -0.57257E-02 2629 0.134E-01 0.262E+00
RMM: 4 -0.159662368265E+04 -0.29489E+00 -0.45623E-02 2533 0.113E-01 0.391E+00
RMM: 5 -0.159618856262E+04 0.43512E+00 -0.21917E-02 2497 0.866E-02 0.110E+00
RMM: 6 -0.159615378658E+04 0.34776E-01 -0.97837E-03 2520 0.574E-02 0.528E-01
RMM: 7 -0.159615518083E+04 -0.13942E-02 -0.44206E-03 2507 0.380E-02 0.451E-01
RMM: 8 -0.159615597619E+04 -0.79536E-03 -0.37430E-03 2588 0.307E-02 0.500E-01
RMM: 9 -0.159614745505E+04 0.85211E-02 -0.16944E-03 2485 0.251E-02 0.209E-01
RMM: 10 -0.159614741506E+04 0.39993E-04 -0.11438E-03 2515 0.209E-02 0.170E-01
RMM: 11 -0.159614731512E+04 0.99937E-04 -0.64418E-04 2486 0.164E-02 0.113E-01
RMM: 12 -0.159614702138E+04 0.29374E-03 -0.26859E-04 2430 0.106E-02 0.691E-02
RMM: 13 -0.159614691097E+04 0.11041E-03 -0.88497E-05 2293 0.617E-03 0.373E-02
RMM: 14 -0.159614688162E+04 0.29347E-04 -0.34404E-05 1679 0.361E-03 0.214E-02
RMM: 15 -0.159614688080E+04 0.82164E-06 -0.13464E-05 1376 0.231E-03
1708 T= 1459. E= -.14732880E+04 F= -.15961469E+04 E0= -.15961425E+04 EK= 0.54120E+02 SP= 0.69E+02 SK= 0.17E-01
Information: wavefunction orthogonal band 1208 0.8964
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159670516399E+04 -0.55828E+00 -0.13383E+00 2420 0.824E-01 0.619E-01
RMM: 2 -0.159698959477E+04 -0.28443E+00 -0.38594E-01 2922 0.317E-01 0.300E+00
RMM: 3 -0.159678708958E+04 0.20251E+00 -0.61977E-02 2571 0.142E-01 0.146E+00
RMM: 4 -0.159718118043E+04 -0.39409E+00 -0.49716E-02 2530 0.118E-01 0.405E+00
RMM: 5 -0.159679626198E+04 0.38492E+00 -0.25605E-02 2513 0.896E-02 0.107E+00
RMM: 6 -0.159675591321E+04 0.40349E-01 -0.99836E-03 2508 0.595E-02 0.527E-01
RMM: 7 -0.159674710702E+04 0.88062E-02 -0.42028E-03 2534 0.365E-02 0.384E-01
RMM: 8 -0.159676067510E+04 -0.13568E-01 -0.44031E-03 2615 0.323E-02 0.580E-01
RMM: 9 -0.159674464554E+04 0.16030E-01 -0.23255E-03 2559 0.259E-02 0.190E-01
RMM: 10 -0.159674438682E+04 0.25872E-03 -0.95171E-04 2462 0.197E-02 0.149E-01
RMM: 11 -0.159674422309E+04 0.16373E-03 -0.49997E-04 2454 0.145E-02 0.133E-01
RMM: 12 -0.159674398720E+04 0.23588E-03 -0.20357E-04 2327 0.979E-03 0.624E-02
RMM: 13 -0.159674393726E+04 0.49939E-04 -0.76674E-05 2238 0.564E-03 0.288E-02
RMM: 14 -0.159674393406E+04 0.32091E-05 -0.31380E-05 1627 0.317E-03
1709 T= 1469. E= -.14733014E+04 F= -.15967439E+04 E0= -.15967374E+04 EK= 0.54513E+02 SP= 0.69E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 1210 0.8994
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159746740356E+04 -0.72347E+00 -0.13667E+00 2420 0.838E-01 0.620E-01
RMM: 2 -0.159777708433E+04 -0.30968E+00 -0.39330E-01 2920 0.321E-01 0.317E+00
RMM: 3 -0.159753867647E+04 0.23841E+00 -0.62099E-02 2577 0.142E-01 0.128E+00
RMM: 4 -0.159760779134E+04 -0.69115E-01 -0.37895E-02 2597 0.102E-01 0.147E+00
RMM: 5 -0.159756337281E+04 0.44419E-01 -0.16155E-02 2474 0.722E-02 0.148E+00
RMM: 6 -0.159752195516E+04 0.41418E-01 -0.72083E-03 2539 0.453E-02 0.660E-01
RMM: 7 -0.159751123329E+04 0.10722E-01 -0.40414E-03 2533 0.355E-02 0.357E-01
RMM: 8 -0.159751825577E+04 -0.70225E-02 -0.35687E-03 2616 0.291E-02 0.519E-01
RMM: 9 -0.159750793168E+04 0.10324E-01 -0.21350E-03 2549 0.267E-02 0.236E-01
RMM: 10 -0.159750752269E+04 0.40899E-03 -0.10521E-03 2476 0.212E-02 0.166E-01
RMM: 11 -0.159750714206E+04 0.38063E-03 -0.49682E-04 2434 0.149E-02 0.108E-01
RMM: 12 -0.159750698291E+04 0.15914E-03 -0.17530E-04 2325 0.930E-03 0.441E-02
RMM: 13 -0.159750697561E+04 0.73061E-05 -0.61387E-05 2052 0.469E-03
1710 T= 1485. E= -.14733128E+04 F= -.15975070E+04 E0= -.15975002E+04 EK= 0.55100E+02 SP= 0.69E+02 SK= 0.94E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159824076618E+04 -0.73378E+00 -0.14743E+00 2420 0.874E-01 0.646E-01
RMM: 2 -0.159837696886E+04 -0.13620E+00 -0.41594E-01 2916 0.331E-01 0.204E+00
RMM: 3 -0.159839106687E+04 -0.14098E-01 -0.63177E-02 2587 0.143E-01 0.210E+00
RMM: 4 -0.159899045615E+04 -0.59939E+00 -0.57486E-02 2524 0.123E-01 0.466E+00
RMM: 5 -0.159830415161E+04 0.68630E+00 -0.29129E-02 2513 0.983E-02 0.881E-01
RMM: 6 -0.159830175215E+04 0.23995E-02 -0.12677E-02 2527 0.654E-02 0.646E-01
RMM: 7 -0.159828568660E+04 0.16066E-01 -0.47724E-03 2468 0.406E-02 0.375E-01
RMM: 8 -0.159828931405E+04 -0.36275E-02 -0.31414E-03 2604 0.289E-02 0.363E-01
RMM: 9 -0.159829045136E+04 -0.11373E-02 -0.24030E-03 2590 0.239E-02 0.401E-01
RMM: 10 -0.159828445863E+04 0.59927E-02 -0.14854E-03 2562 0.221E-02 0.181E-01
RMM: 11 -0.159828413344E+04 0.32519E-03 -0.67532E-04 2457 0.170E-02 0.141E-01
RMM: 12 -0.159828387411E+04 0.25932E-03 -0.27328E-04 2379 0.117E-02 0.737E-02
RMM: 13 -0.159828381166E+04 0.62451E-04 -0.87548E-05 2288 0.615E-03 0.485E-02
RMM: 14 -0.159828378746E+04 0.24205E-04 -0.35381E-05 1708 0.357E-03 0.308E-02
RMM: 15 -0.159828377498E+04 0.12478E-04 -0.13985E-05 1385 0.237E-03 0.187E-02
RMM: 16 -0.159828377220E+04 0.27807E-05 -0.66743E-06 1374 0.160E-03
1711 T= 1502. E= -.14733230E+04 F= -.15982838E+04 E0= -.15982782E+04 EK= 0.55714E+02 SP= 0.69E+02 SK= 0.87E-02
Information: wavefunction orthogonal band 1205 0.8941
Information: wavefunction orthogonal band 1206 0.8869
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159892725685E+04 -0.64348E+00 -0.14888E+00 2421 0.877E-01 0.647E-01
RMM: 2 -0.159908159417E+04 -0.15434E+00 -0.40781E-01 2907 0.330E-01 0.180E+00
RMM: 3 -0.159909087156E+04 -0.92774E-02 -0.66142E-02 2581 0.145E-01 0.218E+00
RMM: 4 -0.159960873471E+04 -0.51786E+00 -0.61222E-02 2562 0.126E-01 0.443E+00
RMM: 5 -0.159906629999E+04 0.54243E+00 -0.33030E-02 2499 0.102E-01 0.188E+00
RMM: 6 -0.159897757226E+04 0.88728E-01 -0.16230E-02 2513 0.741E-02 0.652E-01
RMM: 7 -0.159897342293E+04 0.41493E-02 -0.47324E-03 2487 0.430E-02 0.389E-01
RMM: 8 -0.159898277133E+04 -0.93484E-02 -0.44381E-03 2588 0.321E-02 0.550E-01
RMM: 9 -0.159897087200E+04 0.11899E-01 -0.25759E-03 2547 0.275E-02 0.240E-01
RMM: 10 -0.159897101602E+04 -0.14402E-03 -0.13851E-03 2503 0.229E-02 0.243E-01
RMM: 11 -0.159897017775E+04 0.83828E-03 -0.78386E-04 2467 0.186E-02 0.116E-01
RMM: 12 -0.159897004658E+04 0.13117E-03 -0.32890E-04 2424 0.121E-02 0.777E-02
RMM: 13 -0.159896994802E+04 0.98559E-04 -0.10912E-04 2307 0.677E-03 0.450E-02
RMM: 14 -0.159896989750E+04 0.50525E-04 -0.53425E-05 1899 0.418E-03 0.273E-02
RMM: 15 -0.159896988654E+04 0.10953E-04 -0.19014E-05 1474 0.268E-03 0.181E-02
RMM: 16 -0.159896988238E+04 0.41676E-05 -0.85152E-06 1373 0.186E-03
1712 T= 1516. E= -.14733335E+04 F= -.15989699E+04 E0= -.15989654E+04 EK= 0.56233E+02 SP= 0.69E+02 SK= 0.96E-02
Information: wavefunction orthogonal band 1203 0.8586
Information: wavefunction orthogonal band 1210 0.8590
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159940205248E+04 -0.43217E+00 -0.13994E+00 2420 0.857E-01 0.652E-01
RMM: 2 -0.159949801801E+04 -0.95966E-01 -0.37635E-01 2927 0.321E-01 0.140E+00
RMM: 3 -0.159965852752E+04 -0.16051E+00 -0.62639E-02 2597 0.140E-01 0.291E+00
RMM: 4 -0.159970879234E+04 -0.50265E-01 -0.39597E-02 2483 0.114E-01 0.291E+00
RMM: 5 -0.159952555040E+04 0.18324E+00 -0.19973E-02 2494 0.814E-02 0.178E+00
RMM: 6 -0.159944693058E+04 0.78620E-01 -0.95185E-03 2486 0.592E-02 0.428E-01
RMM: 7 -0.159945170878E+04 -0.47782E-02 -0.46834E-03 2551 0.373E-02 0.446E-01
RMM: 8 -0.159944971889E+04 0.19899E-02 -0.34663E-03 2570 0.291E-02 0.398E-01
RMM: 9 -0.159944334916E+04 0.63697E-02 -0.22228E-03 2588 0.234E-02 0.248E-01
RMM: 10 -0.159944230363E+04 0.10455E-02 -0.10343E-03 2489 0.198E-02 0.170E-01
RMM: 11 -0.159944218198E+04 0.12164E-03 -0.62147E-04 2470 0.162E-02 0.155E-01
RMM: 12 -0.159944172957E+04 0.45241E-03 -0.30438E-04 2433 0.116E-02 0.771E-02
RMM: 13 -0.159944162891E+04 0.10067E-03 -0.96849E-05 2300 0.679E-03 0.339E-02
RMM: 14 -0.159944161451E+04 0.14397E-04 -0.36427E-05 1680 0.371E-03 0.234E-02
RMM: 15 -0.159944161398E+04 0.52474E-06 -0.15812E-05 1410 0.244E-03
1713 T= 1524. E= -.14733380E+04 F= -.15994416E+04 E0= -.15994369E+04 EK= 0.56528E+02 SP= 0.70E+02 SK= 0.12E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159956108600E+04 -0.11947E+00 -0.14007E+00 2420 0.857E-01 0.661E-01
RMM: 2 -0.159965886847E+04 -0.97782E-01 -0.37352E-01 2918 0.321E-01 0.146E+00
RMM: 3 -0.159978607379E+04 -0.12721E+00 -0.61837E-02 2638 0.138E-01 0.278E+00
RMM: 4 -0.159971476708E+04 0.71307E-01 -0.35455E-02 2482 0.109E-01 0.194E+00
RMM: 5 -0.159971887707E+04 -0.41100E-02 -0.17475E-02 2505 0.776E-02 0.198E+00
RMM: 6 -0.159960426355E+04 0.11461E+00 -0.69392E-03 2479 0.495E-02 0.374E-01
RMM: 7 -0.159960892569E+04 -0.46621E-02 -0.42804E-03 2564 0.366E-02 0.446E-01
RMM: 8 -0.159960652394E+04 0.24018E-02 -0.28108E-03 2550 0.263E-02 0.369E-01
RMM: 9 -0.159960138163E+04 0.51423E-02 -0.16455E-03 2518 0.241E-02 0.255E-01
RMM: 10 -0.159960110899E+04 0.27265E-03 -0.10448E-03 2505 0.204E-02 0.188E-01
RMM: 11 -0.159960073168E+04 0.37731E-03 -0.50859E-04 2431 0.153E-02 0.106E-01
RMM: 12 -0.159960063351E+04 0.98173E-04 -0.19499E-04 2333 0.962E-03 0.746E-02
RMM: 13 -0.159960057146E+04 0.62049E-04 -0.69248E-05 2179 0.553E-03 0.353E-02
RMM: 14 -0.159960056076E+04 0.10699E-04 -0.29402E-05 1624 0.326E-03 0.207E-02
RMM: 15 -0.159960055951E+04 0.12479E-05 -0.11682E-05 1373 0.211E-03
1714 T= 1523. E= -.14733392E+04 F= -.15996006E+04 E0= -.15995956E+04 EK= 0.56491E+02 SP= 0.70E+02 SK= 0.15E-01
Information: wavefunction orthogonal band 1204 0.8998
Information: wavefunction orthogonal band 1207 0.8742
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159942526543E+04 0.17530E+00 -0.13831E+00 2420 0.860E-01 0.606E-01
RMM: 2 -0.159946978993E+04 -0.44524E-01 -0.34983E-01 2915 0.317E-01 0.709E-01
RMM: 3 -0.160001279217E+04 -0.54300E+00 -0.73043E-02 2610 0.147E-01 0.462E+00
RMM: 4 -0.159950272447E+04 0.51007E+00 -0.32705E-02 2463 0.109E-01 0.134E+00
RMM: 5 -0.159948689115E+04 0.15833E-01 -0.14929E-02 2510 0.750E-02 0.127E+00
RMM: 6 -0.159951943148E+04 -0.32540E-01 -0.92448E-03 2600 0.472E-02 0.107E+00
RMM: 7 -0.159946577004E+04 0.53661E-01 -0.50057E-03 2514 0.390E-02 0.387E-01
RMM: 8 -0.159946982248E+04 -0.40524E-02 -0.29116E-03 2516 0.308E-02 0.426E-01
RMM: 9 -0.159946467351E+04 0.51490E-02 -0.20393E-03 2569 0.230E-02 0.281E-01
RMM: 10 -0.159946253569E+04 0.21378E-02 -0.11618E-03 2537 0.197E-02 0.173E-01
RMM: 11 -0.159946246482E+04 0.70871E-04 -0.69884E-04 2494 0.168E-02 0.158E-01
RMM: 12 -0.159946218837E+04 0.27646E-03 -0.38137E-04 2474 0.122E-02 0.106E-01
RMM: 13 -0.159946188963E+04 0.29874E-03 -0.12631E-04 2325 0.779E-03 0.360E-02
RMM: 14 -0.159946187779E+04 0.11840E-04 -0.39892E-05 1736 0.396E-03 0.248E-02
RMM: 15 -0.159946187492E+04 0.28711E-05 -0.15974E-05 1428 0.246E-03
1715 T= 1514. E= -.14733155E+04 F= -.15994619E+04 E0= -.15994572E+04 EK= 0.56161E+02 SP= 0.70E+02 SK= 0.17E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159920827827E+04 0.25360E+00 -0.13661E+00 2420 0.850E-01 0.593E-01
RMM: 2 -0.159929885921E+04 -0.90581E-01 -0.36289E-01 2911 0.314E-01 0.155E+00
RMM: 3 -0.159938009667E+04 -0.81237E-01 -0.56916E-02 2629 0.135E-01 0.233E+00
RMM: 4 -0.159934042887E+04 0.39668E-01 -0.26256E-02 2646 0.865E-02 0.161E+00
RMM: 5 -0.159928517020E+04 0.55259E-01 -0.11295E-02 2510 0.590E-02 0.124E+00
RMM: 6 -0.159925686094E+04 0.28309E-01 -0.72432E-03 2544 0.460E-02 0.528E-01
RMM: 7 -0.159924697058E+04 0.98904E-02 -0.28537E-03 2480 0.311E-02 0.350E-01
RMM: 8 -0.159925342917E+04 -0.64586E-02 -0.29391E-03 2614 0.281E-02 0.382E-01
RMM: 9 -0.159925012099E+04 0.33082E-02 -0.24784E-03 2651 0.244E-02 0.345E-01
RMM: 10 -0.159924591274E+04 0.42082E-02 -0.12353E-03 2534 0.210E-02 0.155E-01
RMM: 11 -0.159924584307E+04 0.69675E-04 -0.64862E-04 2475 0.165E-02 0.152E-01
RMM: 12 -0.159924557737E+04 0.26570E-03 -0.27147E-04 2386 0.111E-02 0.726E-02
RMM: 13 -0.159924551878E+04 0.58586E-04 -0.88721E-05 2294 0.652E-03 0.369E-02
RMM: 14 -0.159924550689E+04 0.11897E-04 -0.27295E-05 1615 0.340E-03 0.259E-02
RMM: 15 -0.159924550237E+04 0.45226E-05 -0.11029E-05 1377 0.209E-03
1716 T= 1502. E= -.14732980E+04 F= -.15992455E+04 E0= -.15992398E+04 EK= 0.55736E+02 SP= 0.70E+02 SK= 0.19E-01
Information: wavefunction orthogonal band 1206 0.8649
Information: wavefunction orthogonal band 1209 0.8917
Information: wavefunction orthogonal band 1210 0.8926
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159911031351E+04 0.13519E+00 -0.12021E+00 2420 0.816E-01 0.594E-01
RMM: 2 -0.159929685376E+04 -0.18654E+00 -0.31179E-01 2889 0.293E-01 0.235E+00
RMM: 3 -0.159919118391E+04 0.10567E+00 -0.52260E-02 2625 0.129E-01 0.152E+00
RMM: 4 -0.159924134621E+04 -0.50162E-01 -0.32594E-02 2575 0.954E-02 0.157E+00
RMM: 5 -0.159922704929E+04 0.14297E-01 -0.13630E-02 2495 0.666E-02 0.173E+00
RMM: 6 -0.159915078697E+04 0.76262E-01 -0.70308E-03 2506 0.466E-02 0.560E-01
RMM: 7 -0.159914401043E+04 0.67765E-02 -0.41442E-03 2551 0.363E-02 0.342E-01
RMM: 8 -0.159915526754E+04 -0.11257E-01 -0.36512E-03 2637 0.290E-02 0.487E-01
RMM: 9 -0.159914315702E+04 0.12111E-01 -0.21934E-03 2586 0.239E-02 0.247E-01
RMM: 10 -0.159914201195E+04 0.11451E-02 -0.10511E-03 2500 0.206E-02 0.165E-01
RMM: 11 -0.159914199960E+04 0.12347E-04 -0.52903E-04 2458 0.148E-02 0.147E-01
RMM: 12 -0.159914157826E+04 0.42134E-03 -0.24664E-04 2374 0.104E-02 0.535E-02
RMM: 13 -0.159914153443E+04 0.43831E-04 -0.70362E-05 2205 0.574E-03 0.344E-02
RMM: 14 -0.159914152227E+04 0.12162E-04 -0.31427E-05 1646 0.321E-03 0.223E-02
RMM: 15 -0.159914151791E+04 0.43567E-05 -0.10874E-05 1375 0.202E-03
1717 T= 1494. E= -.14732940E+04 F= -.15991415E+04 E0= -.15991323E+04 EK= 0.55409E+02 SP= 0.70E+02 SK= 0.18E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159912995144E+04 0.11571E-01 -0.11240E+00 2420 0.798E-01 0.623E-01
RMM: 2 -0.159921663573E+04 -0.86684E-01 -0.27530E-01 2900 0.279E-01 0.157E+00
RMM: 3 -0.159931514660E+04 -0.98511E-01 -0.49921E-02 2601 0.126E-01 0.252E+00
RMM: 4 -0.159927511199E+04 0.40035E-01 -0.26115E-02 2543 0.928E-02 0.149E+00
RMM: 5 -0.159919947576E+04 0.75636E-01 -0.10718E-02 2500 0.589E-02 0.164E+00
RMM: 6 -0.159916770461E+04 0.31771E-01 -0.79346E-03 2513 0.514E-02 0.566E-01
RMM: 7 -0.159916115468E+04 0.65499E-02 -0.31520E-03 2501 0.329E-02 0.338E-01
RMM: 8 -0.159916497078E+04 -0.38161E-02 -0.26629E-03 2586 0.264E-02 0.427E-01
RMM: 9 -0.159916040896E+04 0.45618E-02 -0.22030E-03 2617 0.238E-02 0.296E-01
RMM: 10 -0.159915827433E+04 0.21346E-02 -0.11936E-03 2529 0.211E-02 0.164E-01
RMM: 11 -0.159915801440E+04 0.25993E-03 -0.57908E-04 2458 0.160E-02 0.119E-01
RMM: 12 -0.159915791589E+04 0.98512E-04 -0.23656E-04 2363 0.103E-02 0.851E-02
RMM: 13 -0.159915778926E+04 0.12663E-03 -0.82213E-05 2277 0.618E-03 0.429E-02
RMM: 14 -0.159915776975E+04 0.19505E-04 -0.29023E-05 1641 0.345E-03 0.274E-02
RMM: 15 -0.159915776416E+04 0.55940E-05 -0.11927E-05 1378 0.218E-03
1718 T= 1488. E= -.14732998E+04 F= -.15991578E+04 E0= -.15991427E+04 EK= 0.55199E+02 SP= 0.71E+02 SK= 0.17E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159916688062E+04 -0.91109E-02 -0.11069E+00 2420 0.791E-01 0.614E-01
RMM: 2 -0.159925149717E+04 -0.84617E-01 -0.27300E-01 2906 0.276E-01 0.135E+00
RMM: 3 -0.159937053120E+04 -0.11903E+00 -0.48428E-02 2628 0.122E-01 0.274E+00
RMM: 4 -0.159937134519E+04 -0.81399E-03 -0.43955E-02 2555 0.106E-01 0.193E+00
RMM: 5 -0.159939038662E+04 -0.19041E-01 -0.23248E-02 2537 0.812E-02 0.257E+00
RMM: 6 -0.159920554051E+04 0.18485E+00 -0.14617E-02 2553 0.663E-02 0.764E-01
RMM: 7 -0.159919716690E+04 0.83736E-02 -0.60696E-03 2533 0.455E-02 0.322E-01
RMM: 8 -0.159920983248E+04 -0.12666E-01 -0.40664E-03 2571 0.309E-02 0.585E-01
RMM: 9 -0.159919516872E+04 0.14664E-01 -0.22645E-03 2531 0.264E-02 0.234E-01
RMM: 10 -0.159919480050E+04 0.36822E-03 -0.10996E-03 2478 0.209E-02 0.209E-01
RMM: 11 -0.159919454299E+04 0.25751E-03 -0.69767E-04 2486 0.169E-02 0.149E-01
RMM: 12 -0.159919430422E+04 0.23877E-03 -0.32343E-04 2436 0.122E-02 0.801E-02
RMM: 13 -0.159919422600E+04 0.78220E-04 -0.11436E-04 2309 0.748E-03 0.429E-02
RMM: 14 -0.159919421726E+04 0.87406E-05 -0.39693E-05 1717 0.400E-03
1719 T= 1483. E= -.14733109E+04 F= -.15991942E+04 E0= -.15991728E+04 EK= 0.55016E+02 SP= 0.71E+02 SK= 0.15E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159911404159E+04 0.80184E-01 -0.11511E+00 2420 0.794E-01 0.612E-01
RMM: 2 -0.159916869496E+04 -0.54653E-01 -0.30090E-01 2919 0.284E-01 0.109E+00
RMM: 3 -0.159938932583E+04 -0.22063E+00 -0.53745E-02 2545 0.131E-01 0.305E+00
RMM: 4 -0.159932402401E+04 0.65302E-01 -0.39192E-02 2521 0.107E-01 0.287E+00
RMM: 5 -0.159932584071E+04 -0.18167E-02 -0.20096E-02 2505 0.819E-02 0.215E+00
RMM: 6 -0.159915485220E+04 0.17099E+00 -0.97106E-03 2554 0.569E-02 0.579E-01
RMM: 7 -0.159915434581E+04 0.50639E-03 -0.58533E-03 2545 0.425E-02 0.451E-01
RMM: 8 -0.159915232698E+04 0.20188E-02 -0.37744E-03 2553 0.316E-02 0.472E-01
RMM: 9 -0.159914582606E+04 0.65009E-02 -0.19503E-03 2495 0.262E-02 0.244E-01
RMM: 10 -0.159914509999E+04 0.72607E-03 -0.10411E-03 2466 0.214E-02 0.170E-01
RMM: 11 -0.159914528473E+04 -0.18475E-03 -0.68788E-04 2468 0.172E-02 0.171E-01
RMM: 12 -0.159914493605E+04 0.34868E-03 -0.35842E-04 2445 0.125E-02 0.106E-01
RMM: 13 -0.159914476166E+04 0.17439E-03 -0.12190E-04 2308 0.758E-03 0.418E-02
RMM: 14 -0.159914474093E+04 0.20735E-04 -0.39826E-05 1717 0.403E-03 0.222E-02
RMM: 15 -0.159914473720E+04 0.37273E-05 -0.13621E-05 1376 0.232E-03
1720 T= 1477. E= -.14733097E+04 F= -.15991447E+04 E0= -.15991182E+04 EK= 0.54776E+02 SP= 0.71E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 1206 0.8581
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159897665743E+04 0.16808E+00 -0.12239E+00 2423 0.811E-01 0.597E-01
RMM: 2 -0.159904523184E+04 -0.68574E-01 -0.31575E-01 2916 0.292E-01 0.129E+00
RMM: 3 -0.159917256538E+04 -0.12733E+00 -0.51909E-02 2582 0.129E-01 0.243E+00
RMM: 4 -0.159943432059E+04 -0.26176E+00 -0.37896E-02 2612 0.965E-02 0.383E+00
RMM: 5 -0.159906113384E+04 0.37319E+00 -0.19506E-02 2517 0.798E-02 0.120E+00
RMM: 6 -0.159901711486E+04 0.44019E-01 -0.11333E-02 2540 0.605E-02 0.562E-01
RMM: 7 -0.159901275716E+04 0.43577E-02 -0.56460E-03 2575 0.399E-02 0.392E-01
RMM: 8 -0.159902831492E+04 -0.15558E-01 -0.41920E-03 2583 0.325E-02 0.616E-01
RMM: 9 -0.159901029417E+04 0.18021E-01 -0.27758E-03 2565 0.284E-02 0.271E-01
RMM: 10 -0.159900967018E+04 0.62398E-03 -0.13689E-03 2484 0.235E-02 0.210E-01
RMM: 11 -0.159900930012E+04 0.37006E-03 -0.72560E-04 2467 0.177E-02 0.176E-01
RMM: 12 -0.159900898290E+04 0.31722E-03 -0.32400E-04 2411 0.120E-02 0.898E-02
RMM: 13 -0.159900883786E+04 0.14504E-03 -0.10250E-04 2304 0.713E-03 0.288E-02
RMM: 14 -0.159900883036E+04 0.74983E-05 -0.30217E-05 1635 0.354E-03
1721 T= 1468. E= -.14733083E+04 F= -.15990088E+04 E0= -.15989808E+04 EK= 0.54471E+02 SP= 0.71E+02 SK= 0.92E-02
Information: wavefunction orthogonal band 1210 0.8833
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159881876977E+04 0.19007E+00 -0.11821E+00 2420 0.798E-01 0.589E-01
RMM: 2 -0.159886968449E+04 -0.50915E-01 -0.29770E-01 2917 0.287E-01 0.960E-01
RMM: 3 -0.159912224328E+04 -0.25256E+00 -0.53362E-02 2621 0.127E-01 0.334E+00
RMM: 4 -0.159907614248E+04 0.46101E-01 -0.38442E-02 2516 0.105E-01 0.193E+00
RMM: 5 -0.159900315364E+04 0.72989E-01 -0.20273E-02 2517 0.785E-02 0.292E+00
RMM: 6 -0.159885190983E+04 0.15124E+00 -0.13493E-02 2516 0.668E-02 0.489E-01
RMM: 7 -0.159885211085E+04 -0.20102E-03 -0.49898E-03 2492 0.451E-02 0.415E-01
RMM: 8 -0.159885243484E+04 -0.32399E-03 -0.22661E-03 2460 0.292E-02 0.329E-01
RMM: 9 -0.159885430114E+04 -0.18663E-02 -0.20362E-03 2589 0.228E-02 0.343E-01
RMM: 10 -0.159885035100E+04 0.39501E-02 -0.15191E-03 2604 0.209E-02 0.183E-01
RMM: 11 -0.159884971777E+04 0.63323E-03 -0.64950E-04 2479 0.159E-02 0.156E-01
RMM: 12 -0.159884923268E+04 0.48509E-03 -0.26117E-04 2383 0.107E-02 0.857E-02
RMM: 13 -0.159884916127E+04 0.71410E-04 -0.96408E-05 2291 0.666E-03 0.393E-02
RMM: 14 -0.159884915087E+04 0.10398E-04 -0.37283E-05 1698 0.375E-03 0.273E-02
RMM: 15 -0.159884914299E+04 0.78836E-05 -0.14720E-05 1403 0.238E-03
1722 T= 1460. E= -.14733041E+04 F= -.15988491E+04 E0= -.15988232E+04 EK= 0.54174E+02 SP= 0.71E+02 SK= 0.58E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159864863191E+04 0.20052E+00 -0.11729E+00 2421 0.789E-01 0.554E-01
RMM: 2 -0.159872837157E+04 -0.79740E-01 -0.30491E-01 2921 0.288E-01 0.129E+00
RMM: 3 -0.159879622314E+04 -0.67852E-01 -0.47841E-02 2637 0.122E-01 0.223E+00
RMM: 4 -0.159903600650E+04 -0.23978E+00 -0.37695E-02 2511 0.104E-01 0.340E+00
RMM: 5 -0.159875108470E+04 0.28492E+00 -0.20201E-02 2512 0.815E-02 0.154E+00
RMM: 6 -0.159868562768E+04 0.65457E-01 -0.99745E-03 2498 0.607E-02 0.536E-01
RMM: 7 -0.159869114497E+04 -0.55173E-02 -0.48974E-03 2568 0.376E-02 0.443E-01
RMM: 8 -0.159868641391E+04 0.47311E-02 -0.36011E-03 2566 0.302E-02 0.508E-01
RMM: 9 -0.159868065071E+04 0.57632E-02 -0.16136E-03 2483 0.251E-02 0.224E-01
RMM: 10 -0.159868041640E+04 0.23431E-03 -0.10134E-03 2501 0.200E-02 0.196E-01
RMM: 11 -0.159868017426E+04 0.24214E-03 -0.59596E-04 2473 0.160E-02 0.137E-01
RMM: 12 -0.159867994778E+04 0.22648E-03 -0.25045E-04 2360 0.107E-02 0.819E-02
RMM: 13 -0.159867988990E+04 0.57881E-04 -0.89806E-05 2283 0.642E-03 0.425E-02
RMM: 14 -0.159867986899E+04 0.20909E-04 -0.34841E-05 1670 0.361E-03 0.231E-02
RMM: 15 -0.159867986443E+04 0.45657E-05 -0.13116E-05 1375 0.228E-03
1723 T= 1453. E= -.14733095E+04 F= -.15986799E+04 E0= -.15986570E+04 EK= 0.53895E+02 SP= 0.71E+02 SK= 0.27E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159836816563E+04 0.31170E+00 -0.12187E+00 2421 0.797E-01 0.552E-01
RMM: 2 -0.159845172232E+04 -0.83557E-01 -0.33479E-01 2930 0.295E-01 0.162E+00
RMM: 3 -0.159853000016E+04 -0.78278E-01 -0.49748E-02 2569 0.129E-01 0.234E+00
RMM: 4 -0.159859104885E+04 -0.61049E-01 -0.42828E-02 2587 0.104E-01 0.293E+00
RMM: 5 -0.159867146444E+04 -0.80416E-01 -0.31203E-02 2575 0.915E-02 0.227E+00
RMM: 6 -0.159842196030E+04 0.24950E+00 -0.13743E-02 2511 0.659E-02 0.759E-01
RMM: 7 -0.159840276837E+04 0.19192E-01 -0.62038E-03 2514 0.463E-02 0.276E-01
RMM: 8 -0.159841256161E+04 -0.97932E-02 -0.40985E-03 2566 0.330E-02 0.547E-01
RMM: 9 -0.159840434591E+04 0.82157E-02 -0.26281E-03 2564 0.275E-02 0.272E-01
RMM: 10 -0.159840242860E+04 0.19173E-02 -0.11696E-03 2481 0.213E-02 0.170E-01
RMM: 11 -0.159840262066E+04 -0.19206E-03 -0.71161E-04 2492 0.162E-02 0.129E-01
RMM: 12 -0.159840201401E+04 0.60665E-03 -0.32726E-04 2463 0.113E-02 0.697E-02
RMM: 13 -0.159840186310E+04 0.15091E-03 -0.10278E-04 2312 0.677E-03 0.466E-02
RMM: 14 -0.159840183095E+04 0.32152E-04 -0.38086E-05 1695 0.378E-03 0.337E-02
RMM: 15 -0.159840182190E+04 0.90515E-05 -0.15580E-05 1405 0.251E-03
1724 T= 1443. E= -.14733219E+04 F= -.15984018E+04 E0= -.15983806E+04 EK= 0.53542E+02 SP= 0.72E+02 SK= 0.55E-03
Information: wavefunction orthogonal band 1209 0.8391
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159786920229E+04 0.53263E+00 -0.12417E+00 2422 0.791E-01 0.576E-01
RMM: 2 -0.159794634877E+04 -0.77146E-01 -0.34516E-01 2935 0.298E-01 0.125E+00
RMM: 3 -0.159802722326E+04 -0.80874E-01 -0.52137E-02 2616 0.128E-01 0.208E+00
RMM: 4 -0.159823028810E+04 -0.20306E+00 -0.34439E-02 2632 0.922E-02 0.312E+00
RMM: 5 -0.159793404142E+04 0.29625E+00 -0.13954E-02 2492 0.692E-02 0.111E+00
RMM: 6 -0.159791635133E+04 0.17690E-01 -0.10709E-02 2570 0.556E-02 0.610E-01
RMM: 7 -0.159791029638E+04 0.60550E-02 -0.47724E-03 2543 0.377E-02 0.356E-01
RMM: 8 -0.159791421262E+04 -0.39162E-02 -0.34512E-03 2573 0.300E-02 0.561E-01
RMM: 9 -0.159790559795E+04 0.86147E-02 -0.20411E-03 2521 0.266E-02 0.238E-01
RMM: 10 -0.159790519588E+04 0.40206E-03 -0.10669E-03 2479 0.213E-02 0.196E-01
RMM: 11 -0.159790500757E+04 0.18831E-03 -0.70258E-04 2497 0.167E-02 0.159E-01
RMM: 12 -0.159790466693E+04 0.34064E-03 -0.30840E-04 2407 0.120E-02 0.736E-02
RMM: 13 -0.159790460592E+04 0.61008E-04 -0.93199E-05 2276 0.661E-03 0.430E-02
RMM: 14 -0.159790458938E+04 0.16547E-04 -0.30901E-05 1650 0.362E-03 0.211E-02
RMM: 15 -0.159790459071E+04 -0.13366E-05 -0.13649E-05 1398 0.222E-03
1725 T= 1429. E= -.14733244E+04 F= -.15979046E+04 E0= -.15978834E+04 EK= 0.53030E+02 SP= 0.72E+02 SK= 0.14E-03
Information: wavefunction orthogonal band 1202 0.8822
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159712397610E+04 0.78061E+00 -0.12859E+00 2421 0.797E-01 0.580E-01
RMM: 2 -0.159719644818E+04 -0.72472E-01 -0.35620E-01 2931 0.304E-01 0.109E+00
RMM: 3 -0.159732009603E+04 -0.12365E+00 -0.55624E-02 2616 0.131E-01 0.233E+00
RMM: 4 -0.159735368927E+04 -0.33593E-01 -0.36324E-02 2560 0.101E-01 0.207E+00
RMM: 5 -0.159728127778E+04 0.72411E-01 -0.16261E-02 2540 0.703E-02 0.257E+00
RMM: 6 -0.159716863603E+04 0.11264E+00 -0.11907E-02 2531 0.623E-02 0.590E-01
RMM: 7 -0.159716634789E+04 0.22881E-02 -0.51911E-03 2514 0.435E-02 0.404E-01
RMM: 8 -0.159717214273E+04 -0.57948E-02 -0.43486E-03 2595 0.328E-02 0.544E-01
RMM: 9 -0.159716184400E+04 0.10299E-01 -0.21408E-03 2520 0.267E-02 0.220E-01
RMM: 10 -0.159716146760E+04 0.37640E-03 -0.12527E-03 2508 0.222E-02 0.186E-01
RMM: 11 -0.159716141946E+04 0.48145E-04 -0.65521E-04 2472 0.166E-02 0.119E-01
RMM: 12 -0.159716105620E+04 0.36326E-03 -0.29351E-04 2455 0.109E-02 0.706E-02
RMM: 13 -0.159716095255E+04 0.10365E-03 -0.88780E-05 2281 0.629E-03 0.421E-02
RMM: 14 -0.159716092149E+04 0.31063E-04 -0.36033E-05 1668 0.358E-03 0.251E-02
RMM: 15 -0.159716091694E+04 0.45514E-05 -0.14014E-05 1383 0.231E-03
1726 T= 1411. E= -.14733107E+04 F= -.15971609E+04 E0= -.15971395E+04 EK= 0.52348E+02 SP= 0.71E+02 SK= 0.31E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159632832605E+04 0.83260E+00 -0.13595E+00 2421 0.820E-01 0.572E-01
RMM: 2 -0.159637866650E+04 -0.50340E-01 -0.37155E-01 2930 0.312E-01 0.924E-01
RMM: 3 -0.159661630892E+04 -0.23764E+00 -0.64093E-02 2558 0.144E-01 0.321E+00
RMM: 4 -0.159657867013E+04 0.37639E-01 -0.44756E-02 2639 0.102E-01 0.207E+00
RMM: 5 -0.159656496575E+04 0.13704E-01 -0.22020E-02 2502 0.839E-02 0.283E+00
RMM: 6 -0.159638991836E+04 0.17505E+00 -0.12838E-02 2521 0.644E-02 0.749E-01
RMM: 7 -0.159637869954E+04 0.11219E-01 -0.81942E-03 2592 0.482E-02 0.507E-01
RMM: 8 -0.159637129763E+04 0.74019E-02 -0.45034E-03 2536 0.353E-02 0.450E-01
RMM: 9 -0.159636714030E+04 0.41573E-02 -0.16280E-03 2438 0.265E-02 0.180E-01
RMM: 10 -0.159636705269E+04 0.87610E-04 -0.10759E-03 2464 0.216E-02 0.163E-01
RMM: 11 -0.159636709087E+04 -0.38185E-04 -0.61478E-04 2473 0.165E-02 0.151E-01
RMM: 12 -0.159636673178E+04 0.35909E-03 -0.26365E-04 2409 0.108E-02 0.718E-02
RMM: 13 -0.159636666713E+04 0.64645E-04 -0.92065E-05 2285 0.630E-03 0.372E-02
RMM: 14 -0.159636665757E+04 0.95649E-05 -0.37863E-05 1692 0.354E-03
1727 T= 1394. E= -.14732873E+04 F= -.15963667E+04 E0= -.15963454E+04 EK= 0.51702E+02 SP= 0.71E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 1207 0.8674
Information: wavefunction orthogonal band 1209 0.8978
Information: wavefunction orthogonal band 1210 0.8919
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159587512361E+04 0.49154E+00 -0.12773E+00 2420 0.811E-01 0.564E-01
RMM: 2 -0.159613487561E+04 -0.25975E+00 -0.34198E-01 2882 0.305E-01 0.283E+00
RMM: 3 -0.159594231963E+04 0.19256E+00 -0.54336E-02 2596 0.133E-01 0.136E+00
RMM: 4 -0.159610566210E+04 -0.16334E+00 -0.45048E-02 2643 0.103E-01 0.175E+00
RMM: 5 -0.159615357227E+04 -0.47910E-01 -0.30323E-02 2555 0.871E-02 0.353E+00
RMM: 6 -0.159591320337E+04 0.24037E+00 -0.16685E-02 2519 0.754E-02 0.543E-01
RMM: 7 -0.159591024198E+04 0.29614E-02 -0.59349E-03 2523 0.467E-02 0.368E-01
RMM: 8 -0.159592097994E+04 -0.10738E-01 -0.49740E-03 2583 0.355E-02 0.587E-01
RMM: 9 -0.159591089600E+04 0.10084E-01 -0.33464E-03 2569 0.316E-02 0.289E-01
RMM: 10 -0.159590885363E+04 0.20424E-02 -0.14016E-03 2466 0.240E-02 0.171E-01
RMM: 11 -0.159590876669E+04 0.86947E-04 -0.66435E-04 2470 0.162E-02 0.117E-01
RMM: 12 -0.159590854185E+04 0.22484E-03 -0.23260E-04 2400 0.983E-03 0.936E-02
RMM: 13 -0.159590837159E+04 0.17026E-03 -0.11063E-04 2331 0.636E-03 0.445E-02
RMM: 14 -0.159590835359E+04 0.18000E-04 -0.40707E-05 1735 0.395E-03 0.324E-02
RMM: 15 -0.159590834222E+04 0.11368E-04 -0.19427E-05 1474 0.260E-03 0.201E-02
RMM: 16 -0.159590833658E+04 0.56409E-05 -0.91468E-06 1372 0.185E-03
1728 T= 1388. E= -.14732682E+04 F= -.15959083E+04 E0= -.15958884E+04 EK= 0.51476E+02 SP= 0.71E+02 SK= 0.29E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159604159214E+04 -0.13325E+00 -0.12640E+00 2420 0.803E-01 0.567E-01
RMM: 2 -0.159626268849E+04 -0.22110E+00 -0.35163E-01 2884 0.302E-01 0.239E+00
RMM: 3 -0.159611490073E+04 0.14779E+00 -0.53961E-02 2589 0.132E-01 0.148E+00
RMM: 4 -0.159636854634E+04 -0.25365E+00 -0.46032E-02 2643 0.103E-01 0.246E+00
RMM: 5 -0.159623628355E+04 0.13226E+00 -0.29074E-02 2535 0.890E-02 0.274E+00
RMM: 6 -0.159608011164E+04 0.15617E+00 -0.16436E-02 2524 0.747E-02 0.507E-01
RMM: 7 -0.159607754988E+04 0.25618E-02 -0.48179E-03 2489 0.431E-02 0.352E-01
RMM: 8 -0.159608447329E+04 -0.69234E-02 -0.42012E-03 2591 0.325E-02 0.440E-01
RMM: 9 -0.159608072416E+04 0.37491E-02 -0.32133E-03 2618 0.287E-02 0.339E-01
RMM: 10 -0.159607656835E+04 0.41558E-02 -0.16738E-03 2530 0.243E-02 0.154E-01
RMM: 11 -0.159607668376E+04 -0.11541E-03 -0.74218E-04 2474 0.167E-02 0.144E-01
RMM: 12 -0.159607611370E+04 0.57006E-03 -0.27048E-04 2397 0.108E-02 0.547E-02
RMM: 13 -0.159607603487E+04 0.78826E-04 -0.80361E-05 2247 0.603E-03 0.388E-02
RMM: 14 -0.159607602171E+04 0.13163E-04 -0.31564E-05 1660 0.350E-03 0.262E-02
RMM: 15 -0.159607601362E+04 0.80901E-05 -0.14891E-05 1400 0.240E-03
1729 T= 1400. E= -.14732721E+04 F= -.15960760E+04 E0= -.15960578E+04 EK= 0.51950E+02 SP= 0.71E+02 SK= 0.52E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159681241374E+04 -0.73639E+00 -0.12810E+00 2420 0.817E-01 0.612E-01
RMM: 2 -0.159700559560E+04 -0.19318E+00 -0.35189E-01 2900 0.300E-01 0.236E+00
RMM: 3 -0.159690343467E+04 0.10216E+00 -0.54548E-02 2580 0.133E-01 0.165E+00
RMM: 4 -0.159746780672E+04 -0.56437E+00 -0.62726E-02 2618 0.116E-01 0.382E+00
RMM: 5 -0.159696897212E+04 0.49883E+00 -0.35119E-02 2534 0.100E-01 0.208E+00
RMM: 6 -0.159685091918E+04 0.11805E+00 -0.15079E-02 2498 0.724E-02 0.430E-01
RMM: 7 -0.159685612115E+04 -0.52020E-02 -0.79867E-03 2607 0.451E-02 0.518E-01
RMM: 8 -0.159685653152E+04 -0.41036E-03 -0.46949E-03 2558 0.348E-02 0.476E-01
RMM: 9 -0.159684960150E+04 0.69300E-02 -0.23359E-03 2506 0.274E-02 0.253E-01
RMM: 10 -0.159684808058E+04 0.15209E-02 -0.11878E-03 2465 0.218E-02 0.166E-01
RMM: 11 -0.159684779546E+04 0.28513E-03 -0.55393E-04 2429 0.160E-02 0.989E-02
RMM: 12 -0.159684769589E+04 0.99563E-04 -0.20965E-04 2369 0.100E-02 0.598E-02
RMM: 13 -0.159684766414E+04 0.31757E-04 -0.77950E-05 2211 0.575E-03 0.417E-02
RMM: 14 -0.159684764764E+04 0.16493E-04 -0.38400E-05 1690 0.353E-03 0.273E-02
RMM: 15 -0.159684763807E+04 0.95705E-05 -0.14862E-05 1394 0.239E-03
1730 T= 1431. E= -.14733086E+04 F= -.15968476E+04 E0= -.15968299E+04 EK= 0.53086E+02 SP= 0.70E+02 SK= 0.76E-01
Information: wavefunction orthogonal band 1210 0.8652
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159780377882E+04 -0.95613E+00 -0.13745E+00 2420 0.857E-01 0.671E-01
RMM: 2 -0.159785494571E+04 -0.51167E-01 -0.35253E-01 2893 0.307E-01 0.673E-01
RMM: 3 -0.159849476533E+04 -0.63982E+00 -0.81966E-02 2604 0.150E-01 0.447E+00
RMM: 4 -0.159811443001E+04 0.38034E+00 -0.56051E-02 2486 0.132E-01 0.262E+00
RMM: 5 -0.159814773649E+04 -0.33306E-01 -0.32913E-02 2532 0.982E-02 0.378E+00
RMM: 6 -0.159784391598E+04 0.30382E+00 -0.18641E-02 2514 0.789E-02 0.587E-01
RMM: 7 -0.159784690459E+04 -0.29886E-02 -0.72641E-03 2504 0.533E-02 0.496E-01
RMM: 8 -0.159784859195E+04 -0.16874E-02 -0.44975E-03 2526 0.360E-02 0.529E-01
RMM: 9 -0.159784106838E+04 0.75236E-02 -0.20480E-03 2473 0.275E-02 0.246E-01
RMM: 10 -0.159784084683E+04 0.22155E-03 -0.13931E-03 2521 0.225E-02 0.214E-01
RMM: 11 -0.159784074159E+04 0.10524E-03 -0.84390E-04 2488 0.187E-02 0.195E-01
RMM: 12 -0.159784029822E+04 0.44337E-03 -0.40198E-04 2443 0.133E-02 0.105E-01
RMM: 13 -0.159784017928E+04 0.11894E-03 -0.17151E-04 2329 0.861E-03 0.538E-02
RMM: 14 -0.159784016809E+04 0.11196E-04 -0.69169E-05 2123 0.497E-03 0.352E-02
RMM: 15 -0.159784014729E+04 0.20796E-04 -0.29682E-05 1626 0.316E-03 0.202E-02
RMM: 16 -0.159784014597E+04 0.13195E-05 -0.11708E-05 1373 0.210E-03
1731 T= 1469. E= -.14733477E+04 F= -.15978401E+04 E0= -.15978205E+04 EK= 0.54512E+02 SP= 0.70E+02 SK= 0.92E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159853063492E+04 -0.69049E+00 -0.15147E+00 2420 0.898E-01 0.714E-01
RMM: 2 -0.159879326479E+04 -0.26263E+00 -0.39830E-01 2872 0.326E-01 0.251E+00
RMM: 3 -0.159864831532E+04 0.14495E+00 -0.69784E-02 2553 0.149E-01 0.197E+00
RMM: 4 -0.159942099696E+04 -0.77268E+00 -0.81829E-02 2592 0.138E-01 0.488E+00
RMM: 5 -0.159875873602E+04 0.66226E+00 -0.45018E-02 2522 0.116E-01 0.273E+00
RMM: 6 -0.159857609628E+04 0.18264E+00 -0.21354E-02 2506 0.860E-02 0.495E-01
RMM: 7 -0.159857565285E+04 0.44342E-03 -0.78090E-03 2556 0.496E-02 0.467E-01
RMM: 8 -0.159858042452E+04 -0.47717E-02 -0.49594E-03 2548 0.367E-02 0.525E-01
RMM: 9 -0.159857281420E+04 0.76103E-02 -0.25852E-03 2501 0.286E-02 0.317E-01
RMM: 10 -0.159857203863E+04 0.77557E-03 -0.14400E-03 2484 0.237E-02 0.253E-01
RMM: 11 -0.159857137163E+04 0.66700E-03 -0.86117E-04 2479 0.188E-02 0.181E-01
RMM: 12 -0.159857109287E+04 0.27876E-03 -0.38970E-04 2429 0.135E-02 0.106E-01
RMM: 13 -0.159857093628E+04 0.15660E-03 -0.15259E-04 2337 0.814E-03 0.676E-02
RMM: 14 -0.159857087230E+04 0.63977E-04 -0.73595E-05 2160 0.505E-03 0.320E-02
RMM: 15 -0.159857086296E+04 0.93378E-05 -0.30035E-05 1645 0.327E-03
1732 T= 1502. E= -.14733744E+04 F= -.15985709E+04 E0= -.15985486E+04 EK= 0.55727E+02 SP= 0.69E+02 SK= 0.97E-01
Information: wavefunction orthogonal band 1207 0.8975
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159866870865E+04 -0.97836E-01 -0.16057E+00 2420 0.923E-01 0.784E-01
RMM: 2 -0.159880011094E+04 -0.13140E+00 -0.42116E-01 2879 0.337E-01 0.147E+00
RMM: 3 -0.159901208236E+04 -0.21197E+00 -0.81409E-02 2563 0.157E-01 0.336E+00
RMM: 4 -0.159928460384E+04 -0.27252E+00 -0.77016E-02 2555 0.142E-01 0.375E+00
RMM: 5 -0.159907598679E+04 0.20862E+00 -0.44093E-02 2524 0.113E-01 0.415E+00
RMM: 6 -0.159872282681E+04 0.35316E+00 -0.29387E-02 2542 0.974E-02 0.573E-01
RMM: 7 -0.159873533310E+04 -0.12506E-01 -0.13085E-02 2579 0.599E-02 0.694E-01
RMM: 8 -0.159871742595E+04 0.17907E-01 -0.52389E-03 2469 0.411E-02 0.538E-01
RMM: 9 -0.159871320211E+04 0.42238E-02 -0.23910E-03 2466 0.303E-02 0.258E-01
RMM: 10 -0.159871295179E+04 0.25032E-03 -0.12328E-03 2428 0.228E-02 0.200E-01
RMM: 11 -0.159871321729E+04 -0.26550E-03 -0.95497E-04 2535 0.186E-02 0.179E-01
RMM: 12 -0.159871259578E+04 0.62151E-03 -0.44860E-04 2487 0.131E-02 0.103E-01
RMM: 13 -0.159871237496E+04 0.22081E-03 -0.16374E-04 2356 0.793E-03 0.627E-02
RMM: 14 -0.159871232358E+04 0.51388E-04 -0.67635E-05 2047 0.496E-03 0.346E-02
RMM: 15 -0.159871231564E+04 0.79410E-05 -0.29256E-05 1623 0.321E-03
1733 T= 1520. E= -.14733852E+04 F= -.15987123E+04 E0= -.15986900E+04 EK= 0.56375E+02 SP= 0.69E+02 SK= 0.93E-01
Information: wavefunction orthogonal band 1208 0.8957
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159816545104E+04 0.54687E+00 -0.16841E+00 2420 0.948E-01 0.737E-01
RMM: 2 -0.159823663069E+04 -0.71180E-01 -0.43125E-01 2880 0.346E-01 0.949E-01
RMM: 3 -0.159876117959E+04 -0.52455E+00 -0.89655E-02 2563 0.163E-01 0.425E+00
RMM: 4 -0.159860937242E+04 0.15181E+00 -0.54959E-02 2501 0.131E-01 0.310E+00
RMM: 5 -0.159834069774E+04 0.26867E+00 -0.25941E-02 2519 0.914E-02 0.255E+00
RMM: 6 -0.159822452907E+04 0.11617E+00 -0.17966E-02 2530 0.752E-02 0.795E-01
RMM: 7 -0.159821242639E+04 0.12103E-01 -0.54970E-03 2469 0.479E-02 0.370E-01
RMM: 8 -0.159821496494E+04 -0.25385E-02 -0.32844E-03 2574 0.312E-02 0.411E-01
RMM: 9 -0.159821400715E+04 0.95779E-03 -0.22569E-03 2536 0.254E-02 0.314E-01
RMM: 10 -0.159821288536E+04 0.11218E-02 -0.17446E-03 2582 0.230E-02 0.238E-01
RMM: 11 -0.159821174822E+04 0.11371E-02 -0.13328E-03 2603 0.199E-02 0.168E-01
RMM: 12 -0.159821089592E+04 0.85230E-03 -0.51045E-04 2453 0.147E-02 0.857E-02
RMM: 13 -0.159821075496E+04 0.14096E-03 -0.15274E-04 2339 0.845E-03 0.527E-02
RMM: 14 -0.159821074874E+04 0.62143E-05 -0.57350E-05 2023 0.484E-03
1734 T= 1520. E= -.14733695E+04 F= -.15982107E+04 E0= -.15981947E+04 EK= 0.56391E+02 SP= 0.68E+02 SK= 0.86E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159730400583E+04 0.90675E+00 -0.17998E+00 2421 0.978E-01 0.730E-01
RMM: 2 -0.159736429594E+04 -0.60290E-01 -0.46423E-01 2889 0.358E-01 0.862E-01
RMM: 3 -0.159811559116E+04 -0.75130E+00 -0.96896E-02 2563 0.171E-01 0.527E+00
RMM: 4 -0.159764570749E+04 0.46988E+00 -0.54995E-02 2474 0.137E-01 0.384E+00
RMM: 5 -0.159741266448E+04 0.23304E+00 -0.25118E-02 2513 0.958E-02 0.117E+00
RMM: 6 -0.159738949988E+04 0.23165E-01 -0.14692E-02 2557 0.662E-02 0.804E-01
RMM: 7 -0.159735748101E+04 0.32019E-01 -0.63862E-03 2480 0.456E-02 0.471E-01
RMM: 8 -0.159736764042E+04 -0.10159E-01 -0.50839E-03 2563 0.369E-02 0.582E-01
RMM: 9 -0.159735444879E+04 0.13192E-01 -0.28960E-03 2534 0.294E-02 0.317E-01
RMM: 10 -0.159735337543E+04 0.10734E-02 -0.15795E-03 2505 0.247E-02 0.201E-01
RMM: 11 -0.159735367218E+04 -0.29674E-03 -0.10777E-03 2501 0.208E-02 0.190E-01
RMM: 12 -0.159735306715E+04 0.60503E-03 -0.52722E-04 2453 0.154E-02 0.908E-02
RMM: 13 -0.159735297376E+04 0.93384E-04 -0.17660E-04 2343 0.844E-03 0.645E-02
RMM: 14 -0.159735288457E+04 0.89190E-04 -0.77155E-05 2197 0.516E-03 0.363E-02
RMM: 15 -0.159735285990E+04 0.24670E-04 -0.28277E-05 1623 0.323E-03 0.225E-02
RMM: 16 -0.159735285312E+04 0.67870E-05 -0.11624E-05 1374 0.219E-03
1735 T= 1511. E= -.14733327E+04 F= -.15973529E+04 E0= -.15973475E+04 EK= 0.56053E+02 SP= 0.68E+02 SK= 0.81E-01
Information: wavefunction orthogonal band 1210 0.8771
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159661336258E+04 0.73950E+00 -0.18676E+00 2423 0.983E-01 0.716E-01
RMM: 2 -0.159670418953E+04 -0.90827E-01 -0.50673E-01 2898 0.364E-01 0.134E+00
RMM: 3 -0.159696615433E+04 -0.26196E+00 -0.82353E-02 2557 0.163E-01 0.337E+00
RMM: 4 -0.159707344403E+04 -0.10729E+00 -0.60082E-02 2550 0.131E-01 0.436E+00
RMM: 5 -0.159677278677E+04 0.30066E+00 -0.31205E-02 2506 0.100E-01 0.154E+00
RMM: 6 -0.159669940775E+04 0.73379E-01 -0.16203E-02 2550 0.700E-02 0.798E-01
RMM: 7 -0.159667017457E+04 0.29233E-01 -0.65224E-03 2470 0.476E-02 0.418E-01
RMM: 8 -0.159668590013E+04 -0.15726E-01 -0.61630E-03 2587 0.396E-02 0.684E-01
RMM: 9 -0.159666778503E+04 0.18115E-01 -0.33684E-03 2537 0.329E-02 0.266E-01
RMM: 10 -0.159666725519E+04 0.52984E-03 -0.15949E-03 2483 0.253E-02 0.225E-01
RMM: 11 -0.159666738874E+04 -0.13355E-03 -0.11493E-03 2507 0.213E-02 0.189E-01
RMM: 12 -0.159666682519E+04 0.56356E-03 -0.50011E-04 2442 0.148E-02 0.107E-01
RMM: 13 -0.159666660453E+04 0.22066E-03 -0.15636E-04 2327 0.843E-03 0.540E-02
RMM: 14 -0.159666658541E+04 0.19123E-04 -0.65509E-05 2041 0.461E-03 0.363E-02
RMM: 15 -0.159666656772E+04 0.17685E-04 -0.25221E-05 1596 0.299E-03 0.194E-02
RMM: 16 -0.159666656209E+04 0.56344E-05 -0.11600E-05 1375 0.208E-03
1736 T= 1506. E= -.14733020E+04 F= -.15966666E+04 E0= -.15966712E+04 EK= 0.55867E+02 SP= 0.67E+02 SK= 0.79E-01
Information: wavefunction orthogonal band 1205 0.8933
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159655390096E+04 0.11267E+00 -0.17200E+00 2423 0.943E-01 0.654E-01
RMM: 2 -0.159687388718E+04 -0.31999E+00 -0.50294E-01 2899 0.354E-01 0.292E+00
RMM: 3 -0.159664640930E+04 0.22748E+00 -0.74047E-02 2586 0.155E-01 0.147E+00
RMM: 4 -0.159681622791E+04 -0.16982E+00 -0.60857E-02 2616 0.120E-01 0.177E+00
RMM: 5 -0.159693137180E+04 -0.11514E+00 -0.38771E-02 2558 0.967E-02 0.363E+00
RMM: 6 -0.159660836319E+04 0.32301E+00 -0.19257E-02 2523 0.783E-02 0.512E-01
RMM: 7 -0.159661136494E+04 -0.30017E-02 -0.82432E-03 2549 0.507E-02 0.461E-01
RMM: 8 -0.159661393990E+04 -0.25750E-02 -0.51933E-03 2542 0.373E-02 0.538E-01
RMM: 9 -0.159660499916E+04 0.89407E-02 -0.22345E-03 2461 0.293E-02 0.226E-01
RMM: 10 -0.159660472306E+04 0.27609E-03 -0.12349E-03 2457 0.229E-02 0.210E-01
RMM: 11 -0.159660448923E+04 0.23383E-03 -0.64451E-04 2446 0.169E-02 0.130E-01
RMM: 12 -0.159660434700E+04 0.14223E-03 -0.29445E-04 2433 0.111E-02 0.827E-02
RMM: 13 -0.159660418727E+04 0.15973E-03 -0.10685E-04 2322 0.652E-03 0.438E-02
RMM: 14 -0.159660416358E+04 0.23698E-04 -0.43855E-05 1746 0.398E-03 0.234E-02
RMM: 15 -0.159660416173E+04 0.18511E-05 -0.20555E-05 1494 0.274E-03
1737 T= 1517. E= -.14732962E+04 F= -.15966042E+04 E0= -.15966157E+04 EK= 0.56276E+02 SP= 0.67E+02 SK= 0.75E-01
Information: wavefunction orthogonal band 1208 0.8801
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159714877599E+04 -0.54461E+00 -0.16160E+00 2421 0.924E-01 0.652E-01
RMM: 2 -0.159756799957E+04 -0.41922E+00 -0.46276E-01 2903 0.345E-01 0.359E+00
RMM: 3 -0.159721724054E+04 0.35076E+00 -0.74631E-02 2552 0.157E-01 0.114E+00
RMM: 4 -0.159733669817E+04 -0.11946E+00 -0.50618E-02 2630 0.114E-01 0.157E+00
RMM: 5 -0.159735953091E+04 -0.22833E-01 -0.26247E-02 2512 0.824E-02 0.240E+00
RMM: 6 -0.159719794002E+04 0.16159E+00 -0.10265E-02 2493 0.579E-02 0.502E-01
RMM: 7 -0.159719936395E+04 -0.14239E-02 -0.55541E-03 2534 0.431E-02 0.473E-01
RMM: 8 -0.159720558264E+04 -0.62187E-02 -0.49567E-03 2609 0.357E-02 0.523E-01
RMM: 9 -0.159719598647E+04 0.95962E-02 -0.26315E-03 2532 0.296E-02 0.266E-01
RMM: 10 -0.159719483105E+04 0.11554E-02 -0.12289E-03 2460 0.228E-02 0.196E-01
RMM: 11 -0.159719451498E+04 0.31606E-03 -0.58792E-04 2439 0.162E-02 0.127E-01
RMM: 12 -0.159719436710E+04 0.14788E-03 -0.22105E-04 2337 0.101E-02 0.666E-02
RMM: 13 -0.159719431578E+04 0.51328E-04 -0.81557E-05 2220 0.568E-03 0.393E-02
RMM: 14 -0.159719430477E+04 0.11011E-04 -0.36669E-05 1678 0.347E-03 0.262E-02
RMM: 15 -0.159719429593E+04 0.88343E-05 -0.16711E-05 1423 0.246E-03
1738 T= 1544. E= -.14733303E+04 F= -.15971943E+04 E0= -.15972093E+04 EK= 0.57288E+02 SP= 0.67E+02 SK= 0.66E-01
Information: wavefunction orthogonal band 1210 0.8958
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159793734162E+04 -0.74304E+00 -0.15900E+00 2420 0.921E-01 0.676E-01
RMM: 2 -0.159815412549E+04 -0.21678E+00 -0.42473E-01 2907 0.337E-01 0.238E+00
RMM: 3 -0.159804155451E+04 0.11257E+00 -0.66463E-02 2604 0.146E-01 0.170E+00
RMM: 4 -0.159815583538E+04 -0.11428E+00 -0.50632E-02 2616 0.112E-01 0.158E+00
RMM: 5 -0.159815881822E+04 -0.29828E-02 -0.26827E-02 2519 0.846E-02 0.247E+00
RMM: 6 -0.159798421179E+04 0.17461E+00 -0.10723E-02 2498 0.599E-02 0.505E-01
RMM: 7 -0.159798697634E+04 -0.27646E-02 -0.73489E-03 2589 0.444E-02 0.448E-01
RMM: 8 -0.159799051977E+04 -0.35434E-02 -0.55318E-03 2621 0.364E-02 0.485E-01
RMM: 9 -0.159798171062E+04 0.88091E-02 -0.28630E-03 2532 0.301E-02 0.234E-01
RMM: 10 -0.159798050062E+04 0.12100E-02 -0.13203E-03 2453 0.241E-02 0.137E-01
RMM: 11 -0.159798031700E+04 0.18362E-03 -0.53096E-04 2420 0.159E-02 0.846E-02
RMM: 12 -0.159798025794E+04 0.59056E-04 -0.16387E-04 2348 0.895E-03 0.563E-02
RMM: 13 -0.159798022337E+04 0.34576E-04 -0.77501E-05 2155 0.480E-03 0.409E-02
RMM: 14 -0.159798020658E+04 0.16787E-04 -0.25787E-05 1608 0.323E-03 0.207E-02
RMM: 15 -0.159798020583E+04 0.75529E-06 -0.12037E-05 1377 0.217E-03
1739 T= 1576. E= -.14733720E+04 F= -.15979802E+04 E0= -.15979955E+04 EK= 0.58454E+02 SP= 0.66E+02 SK= 0.50E-01
Information: wavefunction orthogonal band 1206 0.8928
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159835277613E+04 -0.37257E+00 -0.16006E+00 2420 0.915E-01 0.679E-01
RMM: 2 -0.159841498477E+04 -0.62209E-01 -0.41649E-01 2909 0.336E-01 0.793E-01
RMM: 3 -0.159895295850E+04 -0.53797E+00 -0.83207E-02 2623 0.155E-01 0.450E+00
RMM: 4 -0.159853081597E+04 0.42214E+00 -0.52589E-02 2476 0.128E-01 0.153E+00
RMM: 5 -0.159857350239E+04 -0.42686E-01 -0.25871E-02 2505 0.904E-02 0.238E+00
RMM: 6 -0.159840626962E+04 0.16723E+00 -0.13596E-02 2503 0.653E-02 0.735E-01
RMM: 7 -0.159839956322E+04 0.67064E-02 -0.69835E-03 2518 0.487E-02 0.353E-01
RMM: 8 -0.159841274783E+04 -0.13185E-01 -0.49887E-03 2584 0.340E-02 0.599E-01
RMM: 9 -0.159839697913E+04 0.15769E-01 -0.27420E-03 2542 0.283E-02 0.228E-01
RMM: 10 -0.159839646071E+04 0.51842E-03 -0.14171E-03 2490 0.238E-02 0.203E-01
RMM: 11 -0.159839652570E+04 -0.64991E-04 -0.93201E-04 2505 0.194E-02 0.221E-01
RMM: 12 -0.159839601188E+04 0.51382E-03 -0.42966E-04 2449 0.141E-02 0.844E-02
RMM: 13 -0.159839593199E+04 0.79888E-04 -0.14135E-04 2327 0.806E-03 0.435E-02
RMM: 14 -0.159839592384E+04 0.81519E-05 -0.60195E-05 1970 0.448E-03
1740 T= 1596. E= -.14733909E+04 F= -.15983959E+04 E0= -.15984103E+04 EK= 0.59207E+02 SP= 0.66E+02 SK= 0.31E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159813290776E+04 0.26302E+00 -0.16502E+00 2420 0.922E-01 0.726E-01
RMM: 2 -0.159818088109E+04 -0.47973E-01 -0.43349E-01 2909 0.344E-01 0.695E-01
RMM: 3 -0.159866537089E+04 -0.48449E+00 -0.97351E-02 2551 0.173E-01 0.449E+00
RMM: 4 -0.159847012894E+04 0.19524E+00 -0.55037E-02 2492 0.130E-01 0.344E+00
RMM: 5 -0.159823380694E+04 0.23632E+00 -0.29070E-02 2488 0.104E-01 0.145E+00
RMM: 6 -0.159822983974E+04 0.39672E-02 -0.14728E-02 2571 0.622E-02 0.114E+00
RMM: 7 -0.159818268425E+04 0.47155E-01 -0.62344E-03 2476 0.477E-02 0.450E-01
RMM: 8 -0.159819182865E+04 -0.91444E-02 -0.54022E-03 2562 0.387E-02 0.574E-01
RMM: 9 -0.159817929670E+04 0.12532E-01 -0.30771E-03 2531 0.314E-02 0.312E-01
RMM: 10 -0.159817829378E+04 0.10029E-02 -0.15000E-03 2461 0.255E-02 0.215E-01
RMM: 11 -0.159817843484E+04 -0.14106E-03 -0.10110E-03 2495 0.203E-02 0.219E-01
RMM: 12 -0.159817792173E+04 0.51310E-03 -0.44842E-04 2439 0.146E-02 0.990E-02
RMM: 13 -0.159817782308E+04 0.98650E-04 -0.14992E-04 2315 0.812E-03 0.549E-02
RMM: 14 -0.159817779171E+04 0.31378E-04 -0.56681E-05 1929 0.453E-03 0.297E-02
RMM: 15 -0.159817778874E+04 0.29641E-05 -0.21312E-05 1517 0.272E-03
1741 T= 1598. E= -.14733733E+04 F= -.15981778E+04 E0= -.15981920E+04 EK= 0.59271E+02 SP= 0.66E+02 SK= 0.15E-01
Information: wavefunction orthogonal band 1210 0.8881
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159752848093E+04 0.64931E+00 -0.17406E+00 2421 0.947E-01 0.690E-01
RMM: 2 -0.159766601776E+04 -0.13754E+00 -0.45187E-01 2894 0.353E-01 0.179E+00
RMM: 3 -0.159767562599E+04 -0.96082E-02 -0.72608E-02 2582 0.152E-01 0.196E+00
RMM: 4 -0.159798235856E+04 -0.30673E+00 -0.44512E-02 2517 0.117E-01 0.403E+00
RMM: 5 -0.159760261040E+04 0.37975E+00 -0.19169E-02 2462 0.836E-02 0.926E-01
RMM: 6 -0.159758717579E+04 0.15435E-01 -0.10093E-02 2538 0.590E-02 0.537E-01
RMM: 7 -0.159758240650E+04 0.47693E-02 -0.49472E-03 2502 0.392E-02 0.498E-01
RMM: 8 -0.159759320302E+04 -0.10797E-01 -0.60617E-03 2673 0.378E-02 0.622E-01
RMM: 9 -0.159757567485E+04 0.17528E-01 -0.32405E-03 2558 0.314E-02 0.269E-01
RMM: 10 -0.159757526979E+04 0.40506E-03 -0.16044E-03 2477 0.261E-02 0.178E-01
RMM: 11 -0.159757519038E+04 0.79415E-04 -0.73495E-04 2440 0.182E-02 0.125E-01
RMM: 12 -0.159757492042E+04 0.26996E-03 -0.29150E-04 2414 0.110E-02 0.860E-02
RMM: 13 -0.159757479719E+04 0.12323E-03 -0.91049E-05 2286 0.633E-03 0.383E-02
RMM: 14 -0.159757479012E+04 0.70731E-05 -0.36057E-05 1674 0.352E-03
1742 T= 1587. E= -.14733354E+04 F= -.15975748E+04 E0= -.15975893E+04 EK= 0.58876E+02 SP= 0.65E+02 SK= 0.52E-02
Information: wavefunction orthogonal band 1199 0.8903
Information: wavefunction orthogonal band 1209 0.8778
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159700613506E+04 0.56866E+00 -0.16609E+00 2420 0.935E-01 0.722E-01
RMM: 2 -0.159710151435E+04 -0.95379E-01 -0.42783E-01 2887 0.345E-01 0.133E+00
RMM: 3 -0.159729370052E+04 -0.19219E+00 -0.77500E-02 2565 0.155E-01 0.289E+00
RMM: 4 -0.159715090259E+04 0.14280E+00 -0.35497E-02 2477 0.112E-01 0.180E+00
RMM: 5 -0.159716289257E+04 -0.11990E-01 -0.17078E-02 2560 0.715E-02 0.203E+00
RMM: 6 -0.159707021396E+04 0.92679E-01 -0.12296E-02 2536 0.591E-02 0.765E-01
RMM: 7 -0.159705369518E+04 0.16519E-01 -0.45499E-03 2456 0.424E-02 0.401E-01
RMM: 8 -0.159705420730E+04 -0.51213E-03 -0.30604E-03 2510 0.322E-02 0.379E-01
RMM: 9 -0.159705902136E+04 -0.48141E-02 -0.31956E-03 2635 0.286E-02 0.437E-01
RMM: 10 -0.159705133627E+04 0.76851E-02 -0.18983E-03 2553 0.255E-02 0.202E-01
RMM: 11 -0.159705169737E+04 -0.36110E-03 -0.99445E-04 2492 0.196E-02 0.184E-01
RMM: 12 -0.159705086021E+04 0.83716E-03 -0.47592E-04 2462 0.140E-02 0.831E-02
RMM: 13 -0.159705073682E+04 0.12339E-03 -0.14320E-04 2314 0.798E-03 0.517E-02
RMM: 14 -0.159705068029E+04 0.56531E-04 -0.47264E-05 1862 0.433E-03 0.231E-02
RMM: 15 -0.159705067678E+04 0.35054E-05 -0.18821E-05 1458 0.261E-03
1743 T= 1576. E= -.14733185E+04 F= -.15970507E+04 E0= -.15970644E+04 EK= 0.58453E+02 SP= 0.65E+02 SK= 0.75E-03
Information: wavefunction orthogonal band 1207 0.8793
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159683019024E+04 0.22049E+00 -0.16289E+00 2420 0.941E-01 0.713E-01
RMM: 2 -0.159687514866E+04 -0.44958E-01 -0.39665E-01 2891 0.339E-01 0.637E-01
RMM: 3 -0.159796862495E+04 -0.10935E+01 -0.10900E-01 2581 0.175E-01 0.652E+00
RMM: 4 -0.159692889036E+04 0.10397E+01 -0.50117E-02 2446 0.134E-01 0.154E+00
RMM: 5 -0.159695239732E+04 -0.23507E-01 -0.23068E-02 2530 0.902E-02 0.183E+00
RMM: 6 -0.159691677148E+04 0.35626E-01 -0.14186E-02 2585 0.573E-02 0.814E-01
RMM: 7 -0.159687863087E+04 0.38141E-01 -0.76442E-03 2515 0.483E-02 0.485E-01
RMM: 8 -0.159687502232E+04 0.36086E-02 -0.30104E-03 2453 0.347E-02 0.388E-01
RMM: 9 -0.159687774831E+04 -0.27260E-02 -0.25812E-03 2561 0.265E-02 0.384E-01
RMM: 10 -0.159687352273E+04 0.42256E-02 -0.19735E-03 2574 0.243E-02 0.247E-01
RMM: 11 -0.159687229756E+04 0.12252E-02 -0.10023E-03 2484 0.204E-02 0.207E-01
RMM: 12 -0.159687182305E+04 0.47451E-03 -0.51046E-04 2461 0.149E-02 0.125E-01
RMM: 13 -0.159687158912E+04 0.23393E-03 -0.19322E-04 2362 0.959E-03 0.529E-02
RMM: 14 -0.159687155922E+04 0.29900E-04 -0.60564E-05 2034 0.490E-03 0.339E-02
RMM: 15 -0.159687154079E+04 0.18426E-04 -0.27129E-05 1620 0.306E-03 0.227E-02
RMM: 16 -0.159687153844E+04 0.23536E-05 -0.12476E-05 1381 0.215E-03
1744 T= 1571. E= -.14733061E+04 F= -.15968715E+04 E0= -.15968831E+04 EK= 0.58297E+02 SP= 0.65E+02 SK= 0.18E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159711020253E+04 -0.23866E+00 -0.16941E+00 2420 0.966E-01 0.772E-01
RMM: 2 -0.159715672576E+04 -0.46523E-01 -0.40754E-01 2893 0.343E-01 0.552E-01
RMM: 3 -0.159834828417E+04 -0.11916E+01 -0.12465E-01 2539 0.185E-01 0.598E+00
RMM: 4 -0.159725295041E+04 0.10953E+01 -0.64621E-02 2469 0.151E-01 0.185E+00
RMM: 5 -0.159729717663E+04 -0.44226E-01 -0.30941E-02 2549 0.995E-02 0.230E+00
RMM: 6 -0.159717773775E+04 0.11944E+00 -0.12886E-02 2545 0.601E-02 0.974E-01
RMM: 7 -0.159715561727E+04 0.22120E-01 -0.67065E-03 2494 0.504E-02 0.441E-01
RMM: 8 -0.159716771103E+04 -0.12094E-01 -0.50965E-03 2552 0.378E-02 0.587E-01
RMM: 9 -0.159715420365E+04 0.13507E-01 -0.31792E-03 2543 0.302E-02 0.334E-01
RMM: 10 -0.159715270518E+04 0.14985E-02 -0.16856E-03 2506 0.257E-02 0.222E-01
RMM: 11 -0.159715251761E+04 0.18757E-03 -0.10345E-03 2466 0.215E-02 0.146E-01
RMM: 12 -0.159715221357E+04 0.30405E-03 -0.47331E-04 2435 0.149E-02 0.933E-02
RMM: 13 -0.159715211975E+04 0.93817E-04 -0.14286E-04 2325 0.823E-03 0.653E-02
RMM: 14 -0.159715207884E+04 0.40913E-04 -0.53292E-05 1901 0.452E-03 0.351E-02
RMM: 15 -0.159715206967E+04 0.91690E-05 -0.22438E-05 1540 0.296E-03
1745 T= 1577. E= -.14733065E+04 F= -.15971521E+04 E0= -.15971605E+04 EK= 0.58520E+02 SP= 0.65E+02 SK= 0.30E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159776179101E+04 -0.60971E+00 -0.17100E+00 2420 0.974E-01 0.768E-01
RMM: 2 -0.159781944517E+04 -0.57654E-01 -0.42033E-01 2894 0.344E-01 0.764E-01
RMM: 3 -0.159863669756E+04 -0.81725E+00 -0.10863E-01 2549 0.177E-01 0.536E+00
RMM: 4 -0.159811814618E+04 0.51855E+00 -0.58910E-02 2470 0.140E-01 0.248E+00
RMM: 5 -0.159792762926E+04 0.19052E+00 -0.26602E-02 2531 0.928E-02 0.254E+00
RMM: 6 -0.159781299055E+04 0.11464E+00 -0.18165E-02 2522 0.758E-02 0.574E-01
RMM: 7 -0.159781330902E+04 -0.31847E-03 -0.82180E-03 2550 0.510E-02 0.449E-01
RMM: 8 -0.159782154824E+04 -0.82392E-02 -0.57350E-03 2562 0.369E-02 0.646E-01
RMM: 9 -0.159780627375E+04 0.15274E-01 -0.28018E-03 2495 0.315E-02 0.259E-01
RMM: 10 -0.159780667141E+04 -0.39766E-03 -0.18360E-03 2522 0.258E-02 0.249E-01
RMM: 11 -0.159780581412E+04 0.85728E-03 -0.10487E-03 2471 0.216E-02 0.143E-01
RMM: 12 -0.159780555929E+04 0.25484E-03 -0.42883E-04 2421 0.144E-02 0.757E-02
RMM: 13 -0.159780551476E+04 0.44526E-04 -0.14041E-04 2333 0.786E-03 0.524E-02
RMM: 14 -0.159780546916E+04 0.45601E-04 -0.61458E-05 2055 0.438E-03 0.369E-02
RMM: 15 -0.159780543846E+04 0.30704E-04 -0.23988E-05 1586 0.301E-03 0.214E-02
RMM: 16 -0.159780543693E+04 0.15238E-05 -0.11353E-05 1375 0.215E-03
1746 T= 1591. E= -.14733213E+04 F= -.15978054E+04 E0= -.15978103E+04 EK= 0.59026E+02 SP= 0.65E+02 SK= 0.10E-01
Information: wavefunction orthogonal band 1207 0.8879
Information: wavefunction orthogonal band 1209 0.8542
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159853855942E+04 -0.73312E+00 -0.16647E+00 2420 0.968E-01 0.754E-01
RMM: 2 -0.159869854650E+04 -0.15999E+00 -0.41112E-01 2880 0.341E-01 0.209E+00
RMM: 3 -0.159876218274E+04 -0.63636E-01 -0.73327E-02 2595 0.152E-01 0.269E+00
RMM: 4 -0.159867187928E+04 0.90303E-01 -0.39215E-02 2488 0.116E-01 0.188E+00
RMM: 5 -0.159858914226E+04 0.82737E-01 -0.15708E-02 2447 0.788E-02 0.781E-01
RMM: 6 -0.159865325830E+04 -0.64116E-01 -0.10008E-02 2588 0.498E-02 0.149E+00
RMM: 7 -0.159858478210E+04 0.68476E-01 -0.50082E-03 2503 0.386E-02 0.444E-01
RMM: 8 -0.159859189547E+04 -0.71134E-02 -0.40226E-03 2584 0.344E-02 0.488E-01
RMM: 9 -0.159858352255E+04 0.83729E-02 -0.27739E-03 2579 0.274E-02 0.323E-01
RMM: 10 -0.159858149107E+04 0.20315E-02 -0.15278E-03 2504 0.244E-02 0.207E-01
RMM: 11 -0.159858134317E+04 0.14790E-03 -0.77590E-04 2457 0.187E-02 0.140E-01
RMM: 12 -0.159858107968E+04 0.26349E-03 -0.29925E-04 2411 0.122E-02 0.719E-02
RMM: 13 -0.159858103035E+04 0.49329E-04 -0.10098E-04 2315 0.656E-03 0.515E-02
RMM: 14 -0.159858099875E+04 0.31603E-04 -0.46857E-05 1881 0.411E-03 0.360E-02
RMM: 15 -0.159858098477E+04 0.13977E-04 -0.21955E-05 1536 0.292E-03 0.214E-02
RMM: 16 -0.159858098057E+04 0.42033E-05 -0.10471E-05 1374 0.196E-03
1747 T= 1605. E= -.14733535E+04 F= -.15985810E+04 E0= -.15985828E+04 EK= 0.59546E+02 SP= 0.66E+02 SK= 0.24E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159908232993E+04 -0.50135E+00 -0.16903E+00 2420 0.970E-01 0.743E-01
RMM: 2 -0.159936041433E+04 -0.27808E+00 -0.42685E-01 2868 0.350E-01 0.304E+00
RMM: 3 -0.159921112928E+04 0.14929E+00 -0.75934E-02 2561 0.157E-01 0.187E+00
RMM: 4 -0.159923063519E+04 -0.19506E-01 -0.46022E-02 2541 0.120E-01 0.232E+00
RMM: 5 -0.159916660802E+04 0.64027E-01 -0.20219E-02 2464 0.854E-02 0.123E+00
RMM: 6 -0.159914619593E+04 0.20412E-01 -0.88324E-03 2599 0.478E-02 0.742E-01
RMM: 7 -0.159912829081E+04 0.17905E-01 -0.38991E-03 2474 0.372E-02 0.373E-01
RMM: 8 -0.159913724250E+04 -0.89517E-02 -0.39241E-03 2585 0.323E-02 0.506E-01
RMM: 9 -0.159912819127E+04 0.90512E-02 -0.30820E-03 2600 0.291E-02 0.373E-01
RMM: 10 -0.159912626779E+04 0.19235E-02 -0.14845E-03 2493 0.244E-02 0.212E-01
RMM: 11 -0.159912588539E+04 0.38239E-03 -0.74422E-04 2447 0.183E-02 0.137E-01
RMM: 12 -0.159912569201E+04 0.19339E-03 -0.28707E-04 2416 0.118E-02 0.800E-02
RMM: 13 -0.159912561268E+04 0.79331E-04 -0.96382E-05 2308 0.642E-03 0.521E-02
RMM: 14 -0.159912558326E+04 0.29413E-04 -0.44443E-05 1821 0.416E-03 0.289E-02
RMM: 15 -0.159912557920E+04 0.40595E-05 -0.23787E-05 1546 0.287E-03
1748 T= 1611. E= -.14733677E+04 F= -.15991256E+04 E0= -.15991254E+04 EK= 0.59749E+02 SP= 0.66E+02 SK= 0.46E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159921177532E+04 -0.86192E-01 -0.17327E+00 2420 0.977E-01 0.773E-01
RMM: 2 -0.159947724734E+04 -0.26547E+00 -0.43227E-01 2878 0.355E-01 0.280E+00
RMM: 3 -0.159933961283E+04 0.13763E+00 -0.75121E-02 2579 0.156E-01 0.193E+00
RMM: 4 -0.159938008134E+04 -0.40469E-01 -0.46680E-02 2578 0.115E-01 0.143E+00
RMM: 5 -0.159932986270E+04 0.50219E-01 -0.18687E-02 2462 0.776E-02 0.148E+00
RMM: 6 -0.159926155282E+04 0.68310E-01 -0.75820E-03 2536 0.469E-02 0.707E-01
RMM: 7 -0.159926135547E+04 0.19735E-03 -0.60674E-03 2556 0.426E-02 0.455E-01
RMM: 8 -0.159927216540E+04 -0.10810E-01 -0.60125E-03 2680 0.362E-02 0.573E-01
RMM: 9 -0.159925762115E+04 0.14544E-01 -0.37264E-03 2619 0.305E-02 0.278E-01
RMM: 10 -0.159925593179E+04 0.16894E-02 -0.16184E-03 2485 0.258E-02 0.187E-01
RMM: 11 -0.159925573846E+04 0.19333E-03 -0.70573E-04 2432 0.182E-02 0.152E-01
RMM: 12 -0.159925547885E+04 0.25962E-03 -0.26843E-04 2376 0.112E-02 0.745E-02
RMM: 13 -0.159925541307E+04 0.65779E-04 -0.92951E-05 2308 0.643E-03 0.364E-02
RMM: 14 -0.159925540082E+04 0.12244E-04 -0.45344E-05 1794 0.377E-03 0.234E-02
RMM: 15 -0.159925539671E+04 0.41151E-05 -0.18074E-05 1434 0.255E-03
1749 T= 1603. E= -.14733616E+04 F= -.15992554E+04 E0= -.15992538E+04 EK= 0.59450E+02 SP= 0.66E+02 SK= 0.75E-01
Information: wavefunction orthogonal band 1208 0.8891
Information: wavefunction orthogonal band 1210 0.8895
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159900970986E+04 0.24569E+00 -0.17943E+00 2420 0.995E-01 0.710E-01
RMM: 2 -0.159906993737E+04 -0.60228E-01 -0.40949E-01 2881 0.356E-01 0.850E-01
RMM: 3 -0.159965828849E+04 -0.58835E+00 -0.92407E-02 2609 0.164E-01 0.482E+00
RMM: 4 -0.159920231355E+04 0.45597E+00 -0.55589E-02 2468 0.135E-01 0.246E+00
RMM: 5 -0.159922325568E+04 -0.20942E-01 -0.28096E-02 2510 0.962E-02 0.220E+00
RMM: 6 -0.159906730455E+04 0.15595E+00 -0.13737E-02 2502 0.662E-02 0.736E-01
RMM: 7 -0.159905454267E+04 0.12762E-01 -0.63233E-03 2502 0.475E-02 0.396E-01
RMM: 8 -0.159906188762E+04 -0.73450E-02 -0.36468E-03 2542 0.335E-02 0.462E-01
RMM: 9 -0.159905838608E+04 0.35015E-02 -0.28215E-03 2584 0.266E-02 0.353E-01
RMM: 10 -0.159905394364E+04 0.44424E-02 -0.22639E-03 2592 0.273E-02 0.251E-01
RMM: 11 -0.159905306546E+04 0.87818E-03 -0.11996E-03 2499 0.224E-02 0.178E-01
RMM: 12 -0.159905272449E+04 0.34097E-03 -0.45269E-04 2434 0.145E-02 0.967E-02
RMM: 13 -0.159905258885E+04 0.13564E-03 -0.14280E-04 2327 0.793E-03 0.595E-02
RMM: 14 -0.159905255612E+04 0.32728E-04 -0.48517E-05 1895 0.453E-03 0.280E-02
RMM: 15 -0.159905255173E+04 0.43915E-05 -0.27992E-05 1607 0.291E-03
1750 T= 1583. E= -.14733390E+04 F= -.15990526E+04 E0= -.15990482E+04 EK= 0.58739E+02 SP= 0.67E+02 SK= 0.11E+00
Information: wavefunction orthogonal band 1205 0.8662
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159872882390E+04 0.32373E+00 -0.17361E+00 2420 0.976E-01 0.696E-01
RMM: 2 -0.159885562884E+04 -0.12680E+00 -0.40901E-01 2886 0.350E-01 0.169E+00
RMM: 3 -0.159897286070E+04 -0.11723E+00 -0.74869E-02 2622 0.151E-01 0.287E+00
RMM: 4 -0.159893578439E+04 0.37076E-01 -0.60032E-02 2533 0.127E-01 0.224E+00
RMM: 5 -0.159882532921E+04 0.11046E+00 -0.21653E-02 2459 0.901E-02 0.131E+00
RMM: 6 -0.159879091419E+04 0.34415E-01 -0.82483E-03 2530 0.489E-02 0.954E-01
RMM: 7 -0.159877364243E+04 0.17272E-01 -0.60320E-03 2565 0.417E-02 0.342E-01
RMM: 8 -0.159878814540E+04 -0.14503E-01 -0.48955E-03 2602 0.363E-02 0.566E-01
RMM: 9 -0.159877400148E+04 0.14144E-01 -0.35589E-03 2588 0.314E-02 0.382E-01
RMM: 10 -0.159877198257E+04 0.20189E-02 -0.19180E-03 2511 0.272E-02 0.208E-01
RMM: 11 -0.159877158342E+04 0.39915E-03 -0.92112E-04 2462 0.201E-02 0.148E-01
RMM: 12 -0.159877132638E+04 0.25704E-03 -0.32299E-04 2424 0.122E-02 0.777E-02
RMM: 13 -0.159877120286E+04 0.12352E-03 -0.11097E-04 2321 0.681E-03 0.425E-02
RMM: 14 -0.159877117768E+04 0.25184E-04 -0.40043E-05 1737 0.396E-03 0.246E-02
RMM: 15 -0.159877117155E+04 0.61314E-05 -0.19890E-05 1488 0.265E-03
1751 T= 1560. E= -.14733265E+04 F= -.15987712E+04 E0= -.15987618E+04 EK= 0.57866E+02 SP= 0.67E+02 SK= 0.13E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159853117542E+04 0.24000E+00 -0.16156E+00 2420 0.936E-01 0.683E-01
RMM: 2 -0.159872751972E+04 -0.19634E+00 -0.38977E-01 2868 0.341E-01 0.230E+00
RMM: 3 -0.159866728175E+04 0.60238E-01 -0.71119E-02 2604 0.149E-01 0.208E+00
RMM: 4 -0.159883720451E+04 -0.16992E+00 -0.59446E-02 2521 0.129E-01 0.368E+00
RMM: 5 -0.159881550257E+04 0.21702E-01 -0.39662E-02 2553 0.105E-01 0.227E+00
RMM: 6 -0.159858513224E+04 0.23037E+00 -0.16156E-02 2486 0.755E-02 0.681E-01
RMM: 7 -0.159857666066E+04 0.84716E-02 -0.77971E-03 2524 0.504E-02 0.383E-01
RMM: 8 -0.159859560114E+04 -0.18940E-01 -0.69472E-03 2625 0.379E-02 0.694E-01
RMM: 9 -0.159857292781E+04 0.22673E-01 -0.33602E-03 2529 0.321E-02 0.256E-01
RMM: 10 -0.159857278761E+04 0.14020E-03 -0.17103E-03 2496 0.252E-02 0.205E-01
RMM: 11 -0.159857253301E+04 0.25460E-03 -0.80725E-04 2460 0.183E-02 0.160E-01
RMM: 12 -0.159857203153E+04 0.50148E-03 -0.34683E-04 2442 0.121E-02 0.749E-02
RMM: 13 -0.159857191802E+04 0.11351E-03 -0.10996E-04 2314 0.705E-03 0.348E-02
RMM: 14 -0.159857190215E+04 0.15867E-04 -0.43715E-05 1735 0.383E-03 0.233E-02
RMM: 15 -0.159857189854E+04 0.36123E-05 -0.15248E-05 1409 0.245E-03
1752 T= 1537. E= -.14733271E+04 F= -.15985719E+04 E0= -.15985548E+04 EK= 0.57015E+02 SP= 0.68E+02 SK= 0.15E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159842828900E+04 0.14361E+00 -0.16730E+00 2420 0.954E-01 0.701E-01
RMM: 2 -0.159848466804E+04 -0.56379E-01 -0.39609E-01 2879 0.343E-01 0.103E+00
RMM: 3 -0.159893373240E+04 -0.44906E+00 -0.82543E-02 2571 0.160E-01 0.419E+00
RMM: 4 -0.159868528893E+04 0.24844E+00 -0.53566E-02 2508 0.127E-01 0.340E+00
RMM: 5 -0.159862700456E+04 0.58284E-01 -0.27565E-02 2509 0.977E-02 0.184E+00
RMM: 6 -0.159847791057E+04 0.14909E+00 -0.10124E-02 2476 0.613E-02 0.539E-01
RMM: 7 -0.159847372103E+04 0.41895E-02 -0.60454E-03 2545 0.450E-02 0.459E-01
RMM: 8 -0.159847904364E+04 -0.53226E-02 -0.41101E-03 2541 0.341E-02 0.493E-01
RMM: 9 -0.159847219071E+04 0.68529E-02 -0.24233E-03 2529 0.268E-02 0.328E-01
RMM: 10 -0.159847007467E+04 0.21160E-02 -0.14810E-03 2492 0.246E-02 0.203E-01
RMM: 11 -0.159846990158E+04 0.17310E-03 -0.88652E-04 2470 0.197E-02 0.151E-01
RMM: 12 -0.159846984732E+04 0.54252E-04 -0.35324E-04 2425 0.128E-02 0.100E-01
RMM: 13 -0.159846959691E+04 0.25042E-03 -0.13091E-04 2337 0.720E-03 0.458E-02
RMM: 14 -0.159846957911E+04 0.17803E-04 -0.44955E-05 1791 0.413E-03 0.306E-02
RMM: 15 -0.159846956991E+04 0.91993E-05 -0.18208E-05 1443 0.269E-03
1753 T= 1516. E= -.14733216E+04 F= -.15984696E+04 E0= -.15984436E+04 EK= 0.56242E+02 SP= 0.69E+02 SK= 0.16E+00
Information: wavefunction orthogonal band 1207 0.8827
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159847732626E+04 -0.77472E-02 -0.17107E+00 2420 0.963E-01 0.721E-01
RMM: 2 -0.159866481219E+04 -0.18749E+00 -0.40239E-01 2855 0.350E-01 0.253E+00
RMM: 3 -0.159862163545E+04 0.43177E-01 -0.72171E-02 2603 0.152E-01 0.204E+00
RMM: 4 -0.159865842513E+04 -0.36790E-01 -0.44772E-02 2531 0.117E-01 0.290E+00
RMM: 5 -0.159864180427E+04 0.16621E-01 -0.25581E-02 2515 0.913E-02 0.180E+00
RMM: 6 -0.159852684699E+04 0.11496E+00 -0.89836E-03 2489 0.561E-02 0.522E-01
RMM: 7 -0.159852084078E+04 0.60062E-02 -0.48973E-03 2505 0.427E-02 0.433E-01
RMM: 8 -0.159852044333E+04 0.39745E-03 -0.26032E-03 2495 0.304E-02 0.291E-01
RMM: 9 -0.159852639573E+04 -0.59524E-02 -0.30185E-03 2649 0.278E-02 0.461E-01
RMM: 10 -0.159852062995E+04 0.57658E-02 -0.23724E-03 2631 0.256E-02 0.267E-01
RMM: 11 -0.159851863353E+04 0.19964E-02 -0.86713E-04 2457 0.193E-02 0.122E-01
RMM: 12 -0.159851858914E+04 0.44394E-04 -0.36034E-04 2448 0.119E-02 0.872E-02
RMM: 13 -0.159851836192E+04 0.22722E-03 -0.11118E-04 2319 0.682E-03 0.443E-02
RMM: 14 -0.159851833588E+04 0.26043E-04 -0.40707E-05 1760 0.408E-03 0.265E-02
RMM: 15 -0.159851833297E+04 0.29054E-05 -0.18345E-05 1449 0.262E-03
1754 T= 1499. E= -.14733249E+04 F= -.15985183E+04 E0= -.15984843E+04 EK= 0.55604E+02 SP= 0.69E+02 SK= 0.17E+00
Information: wavefunction orthogonal band 1208 0.8978
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159868849054E+04 -0.17015E+00 -0.16449E+00 2420 0.937E-01 0.727E-01
RMM: 2 -0.159912096129E+04 -0.43247E+00 -0.40784E-01 2853 0.350E-01 0.388E+00
RMM: 3 -0.159877274960E+04 0.34821E+00 -0.76708E-02 2555 0.159E-01 0.150E+00
RMM: 4 -0.159884220638E+04 -0.69457E-01 -0.45657E-02 2608 0.113E-01 0.144E+00
RMM: 5 -0.159879725237E+04 0.44954E-01 -0.18732E-02 2463 0.777E-02 0.156E+00
RMM: 6 -0.159873842250E+04 0.58830E-01 -0.81892E-03 2537 0.483E-02 0.734E-01
RMM: 7 -0.159873112570E+04 0.72968E-02 -0.48027E-03 2522 0.404E-02 0.384E-01
RMM: 8 -0.159874533356E+04 -0.14208E-01 -0.46329E-03 2634 0.345E-02 0.550E-01
RMM: 9 -0.159873147147E+04 0.13862E-01 -0.31030E-03 2622 0.276E-02 0.296E-01
RMM: 10 -0.159872945409E+04 0.20174E-02 -0.13983E-03 2471 0.245E-02 0.196E-01
RMM: 11 -0.159872900403E+04 0.45006E-03 -0.61535E-04 2442 0.167E-02 0.150E-01
RMM: 12 -0.159872877809E+04 0.22594E-03 -0.24469E-04 2353 0.106E-02 0.750E-02
RMM: 13 -0.159872872142E+04 0.56672E-04 -0.92273E-05 2279 0.633E-03 0.386E-02
RMM: 14 -0.159872870779E+04 0.13621E-04 -0.36354E-05 1704 0.371E-03 0.230E-02
RMM: 15 -0.159872870883E+04 -0.10367E-05 -0.15040E-05 1401 0.236E-03
1755 T= 1486. E= -.14733384E+04 F= -.15987287E+04 E0= -.15986896E+04 EK= 0.55126E+02 SP= 0.70E+02 SK= 0.16E+00
Information: wavefunction orthogonal band 1209 0.8909
Information: wavefunction orthogonal band 1210 0.8949
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159891937320E+04 -0.19067E+00 -0.15474E+00 2420 0.915E-01 0.690E-01
RMM: 2 -0.159903977327E+04 -0.12040E+00 -0.36484E-01 2857 0.337E-01 0.189E+00
RMM: 3 -0.159913109985E+04 -0.91327E-01 -0.66915E-02 2605 0.146E-01 0.263E+00
RMM: 4 -0.159903577223E+04 0.95328E-01 -0.36710E-02 2625 0.102E-01 0.108E+00
RMM: 5 -0.159909358205E+04 -0.57810E-01 -0.17729E-02 2541 0.678E-02 0.214E+00
RMM: 6 -0.159897101399E+04 0.12257E+00 -0.10996E-02 2527 0.575E-02 0.913E-01
RMM: 7 -0.159896125535E+04 0.97586E-02 -0.55971E-03 2508 0.453E-02 0.398E-01
RMM: 8 -0.159897035281E+04 -0.90975E-02 -0.42909E-03 2562 0.339E-02 0.597E-01
RMM: 9 -0.159895902635E+04 0.11326E-01 -0.29072E-03 2552 0.294E-02 0.273E-01
RMM: 10 -0.159895788230E+04 0.11441E-02 -0.15089E-03 2496 0.244E-02 0.198E-01
RMM: 11 -0.159895774945E+04 0.13284E-03 -0.76276E-04 2462 0.183E-02 0.171E-01
RMM: 12 -0.159895730447E+04 0.44498E-03 -0.33206E-04 2415 0.123E-02 0.780E-02
RMM: 13 -0.159895723017E+04 0.74297E-04 -0.10905E-04 2311 0.720E-03 0.444E-02
RMM: 14 -0.159895721394E+04 0.16237E-04 -0.38980E-05 1727 0.398E-03 0.273E-02
RMM: 15 -0.159895721202E+04 0.19118E-05 -0.16380E-05 1414 0.250E-03
1756 T= 1474. E= -.14733469E+04 F= -.15989572E+04 E0= -.15989170E+04 EK= 0.54689E+02 SP= 0.71E+02 SK= 0.16E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159897474936E+04 -0.17535E-01 -0.15152E+00 2420 0.909E-01 0.659E-01
RMM: 2 -0.159905023073E+04 -0.75481E-01 -0.33576E-01 2830 0.334E-01 0.125E+00
RMM: 3 -0.159927442321E+04 -0.22419E+00 -0.68442E-02 2613 0.146E-01 0.321E+00
RMM: 4 -0.159922751518E+04 0.46908E-01 -0.47881E-02 2498 0.122E-01 0.335E+00
RMM: 5 -0.159916178686E+04 0.65728E-01 -0.27742E-02 2528 0.925E-02 0.184E+00
RMM: 6 -0.159902037606E+04 0.14141E+00 -0.12620E-02 2505 0.653E-02 0.627E-01
RMM: 7 -0.159901223208E+04 0.81440E-02 -0.50050E-03 2504 0.425E-02 0.361E-01
RMM: 8 -0.159903287326E+04 -0.20641E-01 -0.52994E-03 2615 0.348E-02 0.680E-01
RMM: 9 -0.159901082431E+04 0.22049E-01 -0.28533E-03 2549 0.289E-02 0.230E-01
RMM: 10 -0.159901099467E+04 -0.17036E-03 -0.13471E-03 2480 0.231E-02 0.195E-01
RMM: 11 -0.159901075841E+04 0.23626E-03 -0.93860E-04 2520 0.188E-02 0.167E-01
RMM: 12 -0.159901030633E+04 0.45209E-03 -0.40989E-04 2443 0.133E-02 0.885E-02
RMM: 13 -0.159901019385E+04 0.11247E-03 -0.13131E-04 2313 0.779E-03 0.452E-02
RMM: 14 -0.159901016926E+04 0.24587E-04 -0.47316E-05 1840 0.429E-03 0.294E-02
RMM: 15 -0.159901016276E+04 0.65028E-05 -0.19970E-05 1482 0.278E-03
1757 T= 1459. E= -.14733523E+04 F= -.15990102E+04 E0= -.15989719E+04 EK= 0.54109E+02 SP= 0.71E+02 SK= 0.14E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159878481479E+04 0.22535E+00 -0.15218E+00 2420 0.899E-01 0.618E-01
RMM: 2 -0.159886986188E+04 -0.85047E-01 -0.34947E-01 2851 0.335E-01 0.142E+00
RMM: 3 -0.159897939898E+04 -0.10954E+00 -0.65190E-02 2672 0.140E-01 0.261E+00
RMM: 4 -0.159894308488E+04 0.36314E-01 -0.29955E-02 2515 0.100E-01 0.156E+00
RMM: 5 -0.159887803704E+04 0.65048E-01 -0.12606E-02 2496 0.643E-02 0.169E+00
RMM: 6 -0.159882916534E+04 0.48872E-01 -0.82836E-03 2520 0.518E-02 0.520E-01
RMM: 7 -0.159882688601E+04 0.22793E-02 -0.38705E-03 2505 0.367E-02 0.414E-01
RMM: 8 -0.159883354178E+04 -0.66558E-02 -0.34243E-03 2584 0.295E-02 0.566E-01
RMM: 9 -0.159882284507E+04 0.10697E-01 -0.21053E-03 2536 0.268E-02 0.218E-01
RMM: 10 -0.159882301272E+04 -0.16765E-03 -0.12931E-03 2523 0.222E-02 0.196E-01
RMM: 11 -0.159882287748E+04 0.13524E-03 -0.72987E-04 2486 0.172E-02 0.157E-01
RMM: 12 -0.159882236769E+04 0.50979E-03 -0.28179E-04 2427 0.109E-02 0.740E-02
RMM: 13 -0.159882226769E+04 0.10001E-03 -0.86698E-05 2278 0.638E-03 0.312E-02
RMM: 14 -0.159882226081E+04 0.68764E-05 -0.32453E-05 1658 0.330E-03
1758 T= 1438. E= -.14733339E+04 F= -.15988223E+04 E0= -.15987854E+04 EK= 0.53356E+02 SP= 0.72E+02 SK= 0.12E+00
Information: wavefunction orthogonal band 1208 0.8971
Information: wavefunction orthogonal band 1210 0.8624
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159858801168E+04 0.23426E+00 -0.14798E+00 2420 0.885E-01 0.624E-01
RMM: 2 -0.159865830936E+04 -0.70298E-01 -0.35382E-01 2867 0.327E-01 0.121E+00
RMM: 3 -0.159884396738E+04 -0.18566E+00 -0.62460E-02 2624 0.139E-01 0.301E+00
RMM: 4 -0.159869574690E+04 0.14822E+00 -0.29037E-02 2474 0.104E-01 0.186E+00
RMM: 5 -0.159872676783E+04 -0.31021E-01 -0.16257E-02 2513 0.718E-02 0.189E+00
RMM: 6 -0.159863668345E+04 0.90084E-01 -0.87227E-03 2498 0.537E-02 0.565E-01
RMM: 7 -0.159862770951E+04 0.89739E-02 -0.33984E-03 2458 0.378E-02 0.396E-01
RMM: 8 -0.159863491390E+04 -0.72044E-02 -0.28564E-03 2545 0.292E-02 0.444E-01
RMM: 9 -0.159862908211E+04 0.58318E-02 -0.23938E-03 2605 0.246E-02 0.340E-01
RMM: 10 -0.159862577555E+04 0.33066E-02 -0.12867E-03 2502 0.229E-02 0.161E-01
RMM: 11 -0.159862573116E+04 0.44385E-04 -0.62030E-04 2445 0.166E-02 0.147E-01
RMM: 12 -0.159862546861E+04 0.26255E-03 -0.23857E-04 2357 0.107E-02 0.632E-02
RMM: 13 -0.159862542688E+04 0.41734E-04 -0.76185E-05 2205 0.567E-03 0.400E-02
RMM: 14 -0.159862540979E+04 0.17089E-04 -0.29778E-05 1636 0.332E-03 0.209E-02
RMM: 15 -0.159862540765E+04 0.21435E-05 -0.11762E-05 1372 0.214E-03
1759 T= 1420. E= -.14733036E+04 F= -.15986254E+04 E0= -.15985865E+04 EK= 0.52667E+02 SP= 0.73E+02 SK= 0.95E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159874414677E+04 -0.11874E+00 -0.14196E+00 2420 0.859E-01 0.625E-01
RMM: 2 -0.159888621786E+04 -0.14207E+00 -0.37351E-01 2884 0.319E-01 0.180E+00
RMM: 3 -0.159889357091E+04 -0.73530E-02 -0.58241E-02 2632 0.135E-01 0.230E+00
RMM: 4 -0.159891656719E+04 -0.22996E-01 -0.50001E-02 2566 0.113E-01 0.162E+00
RMM: 5 -0.159904068319E+04 -0.12412E+00 -0.27678E-02 2525 0.864E-02 0.290E+00
RMM: 6 -0.159879556063E+04 0.24512E+00 -0.13216E-02 2509 0.647E-02 0.962E-01
RMM: 7 -0.159879143758E+04 0.41230E-02 -0.79151E-03 2533 0.513E-02 0.498E-01
RMM: 8 -0.159878639825E+04 0.50393E-02 -0.34895E-03 2502 0.325E-02 0.446E-01
RMM: 9 -0.159878257404E+04 0.38242E-02 -0.16560E-03 2446 0.257E-02 0.202E-01
RMM: 10 -0.159878243434E+04 0.13970E-03 -0.11718E-03 2486 0.223E-02 0.179E-01
RMM: 11 -0.159878233196E+04 0.10238E-03 -0.65620E-04 2461 0.171E-02 0.154E-01
RMM: 12 -0.159878202122E+04 0.31075E-03 -0.28521E-04 2397 0.113E-02 0.743E-02
RMM: 13 -0.159878194687E+04 0.74350E-04 -0.10013E-04 2311 0.668E-03 0.328E-02
RMM: 14 -0.159878193427E+04 0.12594E-04 -0.42364E-05 1732 0.362E-03 0.264E-02
RMM: 15 -0.159878192547E+04 0.87981E-05 -0.15441E-05 1415 0.241E-03
1760 T= 1412. E= -.14732944E+04 F= -.15987819E+04 E0= -.15987376E+04 EK= 0.52385E+02 SP= 0.73E+02 SK= 0.68E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159943664283E+04 -0.65471E+00 -0.13231E+00 2420 0.822E-01 0.626E-01
RMM: 2 -0.159947035508E+04 -0.33712E-01 -0.35270E-01 2893 0.305E-01 0.367E-01
RMM: 3 -0.159973642209E+04 -0.26607E+00 -0.68776E-02 2564 0.148E-01 0.367E+00
RMM: 4 -0.159958991397E+04 0.14651E+00 -0.27608E-02 2491 0.962E-02 0.169E+00
RMM: 5 -0.159950093315E+04 0.88981E-01 -0.14240E-02 2551 0.684E-02 0.121E+00
RMM: 6 -0.159951778744E+04 -0.16854E-01 -0.85272E-03 2561 0.470E-02 0.113E+00
RMM: 7 -0.159947821451E+04 0.39573E-01 -0.44752E-03 2513 0.381E-02 0.394E-01
RMM: 8 -0.159948641665E+04 -0.82021E-02 -0.34063E-03 2571 0.304E-02 0.575E-01
RMM: 9 -0.159947394488E+04 0.12472E-01 -0.17537E-03 2510 0.243E-02 0.200E-01
RMM: 10 -0.159947415771E+04 -0.21283E-03 -0.11410E-03 2519 0.209E-02 0.186E-01
RMM: 11 -0.159947441617E+04 -0.25846E-03 -0.94605E-04 2562 0.180E-02 0.206E-01
RMM: 12 -0.159947351266E+04 0.90351E-03 -0.41420E-04 2453 0.135E-02 0.732E-02
RMM: 13 -0.159947344543E+04 0.67231E-04 -0.11904E-04 2314 0.736E-03 0.385E-02
RMM: 14 -0.159947343596E+04 0.94693E-05 -0.36997E-05 1691 0.380E-03
1761 T= 1420. E= -.14733034E+04 F= -.15994734E+04 E0= -.15994230E+04 EK= 0.52696E+02 SP= 0.73E+02 SK= 0.46E-01
Information: wavefunction orthogonal band 1206 0.8935
Information: wavefunction orthogonal band 1209 0.8942
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160056819137E+04 -0.10947E+01 -0.12669E+00 2420 0.810E-01 0.639E-01
RMM: 2 -0.160064133395E+04 -0.73143E-01 -0.32538E-01 2891 0.298E-01 0.130E+00
RMM: 3 -0.160082150630E+04 -0.18017E+00 -0.56430E-02 2588 0.132E-01 0.303E+00
RMM: 4 -0.160117697578E+04 -0.35547E+00 -0.50486E-02 2595 0.111E-01 0.372E+00
RMM: 5 -0.160065000845E+04 0.52697E+00 -0.24160E-02 2505 0.878E-02 0.164E+00
RMM: 6 -0.160061024455E+04 0.39764E-01 -0.14841E-02 2539 0.675E-02 0.664E-01
RMM: 7 -0.160060401051E+04 0.62340E-02 -0.46127E-03 2469 0.423E-02 0.372E-01
RMM: 8 -0.160061123059E+04 -0.72201E-02 -0.36567E-03 2556 0.317E-02 0.492E-01
RMM: 9 -0.160060326429E+04 0.79663E-02 -0.22938E-03 2544 0.254E-02 0.291E-01
RMM: 10 -0.160060169055E+04 0.15737E-02 -0.11416E-03 2483 0.214E-02 0.169E-01
RMM: 11 -0.160060156182E+04 0.12872E-03 -0.63167E-04 2437 0.167E-02 0.123E-01
RMM: 12 -0.160060142142E+04 0.14041E-03 -0.27617E-04 2392 0.117E-02 0.780E-02
RMM: 13 -0.160060135295E+04 0.68470E-04 -0.90246E-05 2298 0.625E-03 0.402E-02
RMM: 14 -0.160060133934E+04 0.13612E-04 -0.33869E-05 1676 0.356E-03 0.236E-02
RMM: 15 -0.160060133759E+04 0.17425E-05 -0.13277E-05 1383 0.227E-03
1762 T= 1442. E= -.14733233E+04 F= -.16006013E+04 E0= -.16005465E+04 EK= 0.53498E+02 SP= 0.74E+02 SK= 0.32E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160182608004E+04 -0.12247E+01 -0.12905E+00 2420 0.818E-01 0.625E-01
RMM: 2 -0.160202060852E+04 -0.19453E+00 -0.33204E-01 2878 0.304E-01 0.261E+00
RMM: 3 -0.160191525844E+04 0.10535E+00 -0.54398E-02 2602 0.132E-01 0.165E+00
RMM: 4 -0.160189623785E+04 0.19021E-01 -0.19585E-02 2568 0.847E-02 0.102E+00
RMM: 5 -0.160192937222E+04 -0.33134E-01 -0.10408E-02 2543 0.532E-02 0.166E+00
RMM: 6 -0.160186864416E+04 0.60728E-01 -0.68784E-03 2514 0.481E-02 0.599E-01
RMM: 7 -0.160186319702E+04 0.54471E-02 -0.30761E-03 2478 0.329E-02 0.403E-01
RMM: 8 -0.160187586686E+04 -0.12670E-01 -0.45020E-03 2690 0.328E-02 0.619E-01
RMM: 9 -0.160186165837E+04 0.14208E-01 -0.31006E-03 2647 0.285E-02 0.289E-01
RMM: 10 -0.160185983166E+04 0.18267E-02 -0.12210E-03 2492 0.221E-02 0.186E-01
RMM: 11 -0.160185972290E+04 0.10876E-03 -0.65949E-04 2482 0.163E-02 0.127E-01
RMM: 12 -0.160185952635E+04 0.19654E-03 -0.24548E-04 2360 0.106E-02 0.584E-02
RMM: 13 -0.160185950456E+04 0.21799E-04 -0.71601E-05 2189 0.548E-03 0.429E-02
RMM: 14 -0.160185945244E+04 0.52112E-04 -0.28017E-05 1607 0.305E-03 0.245E-02
RMM: 15 -0.160185944401E+04 0.84303E-05 -0.10525E-05 1374 0.205E-03
1763 T= 1468. E= -.14733501E+04 F= -.16018594E+04 E0= -.16018040E+04 EK= 0.54470E+02 SP= 0.74E+02 SK= 0.23E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160287827340E+04 -0.10188E+01 -0.13724E+00 2420 0.831E-01 0.621E-01
RMM: 2 -0.160291535542E+04 -0.37082E-01 -0.35250E-01 2895 0.315E-01 0.510E-01
RMM: 3 -0.160376710423E+04 -0.85175E+00 -0.88468E-02 2541 0.162E-01 0.552E+00
RMM: 4 -0.160302432513E+04 0.74278E+00 -0.39878E-02 2443 0.121E-01 0.172E+00
RMM: 5 -0.160296966149E+04 0.54664E-01 -0.17996E-02 2595 0.758E-02 0.164E+00
RMM: 6 -0.160292797275E+04 0.41689E-01 -0.11769E-02 2507 0.596E-02 0.631E-01
RMM: 7 -0.160291978086E+04 0.81919E-02 -0.46951E-03 2475 0.403E-02 0.438E-01
RMM: 8 -0.160293298777E+04 -0.13207E-01 -0.44112E-03 2596 0.321E-02 0.641E-01
RMM: 9 -0.160291621608E+04 0.16772E-01 -0.23475E-03 2545 0.260E-02 0.252E-01
RMM: 10 -0.160291592668E+04 0.28941E-03 -0.13094E-03 2533 0.216E-02 0.206E-01
RMM: 11 -0.160291591838E+04 0.82930E-05 -0.84637E-04 2505 0.183E-02 0.196E-01
RMM: 12 -0.160291539346E+04 0.52493E-03 -0.45529E-04 2466 0.143E-02 0.781E-02
RMM: 13 -0.160291530755E+04 0.85907E-04 -0.12971E-04 2319 0.786E-03 0.403E-02
RMM: 14 -0.160291529468E+04 0.12875E-04 -0.41021E-05 1744 0.406E-03 0.236E-02
RMM: 15 -0.160291529359E+04 0.10826E-05 -0.14489E-05 1389 0.240E-03
1764 T= 1490. E= -.14733685E+04 F= -.16029153E+04 E0= -.16028639E+04 EK= 0.55272E+02 SP= 0.74E+02 SK= 0.20E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160357367293E+04 -0.65838E+00 -0.15340E+00 2420 0.865E-01 0.614E-01
RMM: 2 -0.160363530013E+04 -0.61627E-01 -0.40178E-01 2892 0.336E-01 0.975E-01
RMM: 3 -0.160395075229E+04 -0.31545E+00 -0.69410E-02 2633 0.145E-01 0.364E+00
RMM: 4 -0.160383372064E+04 0.11703E+00 -0.46487E-02 2549 0.114E-01 0.203E+00
RMM: 5 -0.160383020074E+04 0.35199E-02 -0.25760E-02 2521 0.857E-02 0.322E+00
RMM: 6 -0.160362075227E+04 0.20945E+00 -0.14921E-02 2520 0.700E-02 0.604E-01
RMM: 7 -0.160361881455E+04 0.19377E-02 -0.63203E-03 2507 0.494E-02 0.342E-01
RMM: 8 -0.160362847630E+04 -0.96618E-02 -0.40605E-03 2543 0.331E-02 0.529E-01
RMM: 9 -0.160361842017E+04 0.10056E-01 -0.22541E-03 2523 0.260E-02 0.279E-01
RMM: 10 -0.160361733825E+04 0.10819E-02 -0.16478E-03 2566 0.229E-02 0.231E-01
RMM: 11 -0.160361668938E+04 0.64887E-03 -0.91632E-04 2497 0.191E-02 0.168E-01
RMM: 12 -0.160361630275E+04 0.38663E-03 -0.37149E-04 2431 0.131E-02 0.889E-02
RMM: 13 -0.160361620073E+04 0.10201E-03 -0.11781E-04 2313 0.719E-03 0.482E-02
RMM: 14 -0.160361616401E+04 0.36727E-04 -0.45579E-05 1834 0.419E-03 0.263E-02
RMM: 15 -0.160361615876E+04 0.52497E-05 -0.19021E-05 1470 0.268E-03
1765 T= 1503. E= -.14733594E+04 F= -.16036162E+04 E0= -.16035730E+04 EK= 0.55753E+02 SP= 0.74E+02 SK= 0.19E-01
Information: wavefunction orthogonal band 1204 0.8995
Information: wavefunction orthogonal band 1207 0.8977
Information: wavefunction orthogonal band 1209 0.8648
Information: wavefunction orthogonal band 1210 0.8686
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160412113925E+04 -0.50498E+00 -0.15917E+00 2420 0.904E-01 0.604E-01
RMM: 2 -0.160416092583E+04 -0.39787E-01 -0.37889E-01 2880 0.341E-01 0.591E-01
RMM: 3 -0.160479623442E+04 -0.63531E+00 -0.84522E-02 2557 0.161E-01 0.514E+00
RMM: 4 -0.160425531780E+04 0.54092E+00 -0.41651E-02 2461 0.121E-01 0.226E+00
RMM: 5 -0.160429758290E+04 -0.42265E-01 -0.22649E-02 2526 0.875E-02 0.209E+00
RMM: 6 -0.160419546817E+04 0.10211E+00 -0.12631E-02 2540 0.605E-02 0.791E-01
RMM: 7 -0.160416511323E+04 0.30355E-01 -0.58186E-03 2527 0.430E-02 0.380E-01
RMM: 8 -0.160418482776E+04 -0.19715E-01 -0.55236E-03 2609 0.359E-02 0.714E-01
RMM: 9 -0.160416160224E+04 0.23226E-01 -0.30074E-03 2547 0.303E-02 0.251E-01
RMM: 10 -0.160416168168E+04 -0.79438E-04 -0.16339E-03 2517 0.245E-02 0.216E-01
RMM: 11 -0.160416188962E+04 -0.20794E-03 -0.11065E-03 2518 0.207E-02 0.195E-01
RMM: 12 -0.160416117155E+04 0.71808E-03 -0.54355E-04 2467 0.151E-02 0.828E-02
RMM: 13 -0.160416102431E+04 0.14724E-03 -0.14067E-04 2338 0.784E-03 0.469E-02
RMM: 14 -0.160416099898E+04 0.25330E-04 -0.53892E-05 1891 0.435E-03 0.257E-02
RMM: 15 -0.160416099537E+04 0.36102E-05 -0.17716E-05 1429 0.261E-03
1766 T= 1512. E= -.14733318E+04 F= -.16041610E+04 E0= -.16041293E+04 EK= 0.56092E+02 SP= 0.75E+02 SK= 0.21E-01
Information: wavefunction orthogonal band 1206 0.8834
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160492354898E+04 -0.76255E+00 -0.15882E+00 2420 0.918E-01 0.654E-01
RMM: 2 -0.160499095216E+04 -0.67403E-01 -0.36822E-01 2865 0.336E-01 0.973E-01
RMM: 3 -0.160531529391E+04 -0.32434E+00 -0.70321E-02 2634 0.146E-01 0.375E+00
RMM: 4 -0.160524604544E+04 0.69248E-01 -0.50920E-02 2512 0.122E-01 0.229E+00
RMM: 5 -0.160518844651E+04 0.57599E-01 -0.30848E-02 2534 0.943E-02 0.333E+00
RMM: 6 -0.160496796678E+04 0.22048E+00 -0.17863E-02 2521 0.780E-02 0.635E-01
RMM: 7 -0.160496829733E+04 -0.33056E-03 -0.77994E-03 2532 0.515E-02 0.433E-01
RMM: 8 -0.160497639348E+04 -0.80961E-02 -0.52840E-03 2540 0.363E-02 0.684E-01
RMM: 9 -0.160496143323E+04 0.14960E-01 -0.26378E-03 2495 0.312E-02 0.223E-01
RMM: 10 -0.160496204199E+04 -0.60876E-03 -0.17828E-03 2529 0.255E-02 0.230E-01
RMM: 11 -0.160496173441E+04 0.30758E-03 -0.11183E-03 2505 0.206E-02 0.203E-01
RMM: 12 -0.160496097162E+04 0.76279E-03 -0.44277E-04 2426 0.143E-02 0.806E-02
RMM: 13 -0.160496090170E+04 0.69920E-04 -0.14628E-04 2343 0.785E-03 0.466E-02
RMM: 14 -0.160496088888E+04 0.12824E-04 -0.58118E-05 1969 0.445E-03 0.321E-02
RMM: 15 -0.160496087626E+04 0.12624E-04 -0.24611E-05 1571 0.297E-03 0.184E-02
RMM: 16 -0.160496087608E+04 0.18085E-06 -0.10292E-05 1374 0.196E-03
1767 T= 1527. E= -.14733287E+04 F= -.16049609E+04 E0= -.16049417E+04 EK= 0.56649E+02 SP= 0.75E+02 SK= 0.24E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160604130564E+04 -0.10804E+01 -0.13965E+00 2420 0.857E-01 0.653E-01
RMM: 2 -0.160611802732E+04 -0.76722E-01 -0.35303E-01 2892 0.314E-01 0.114E+00
RMM: 3 -0.160631739947E+04 -0.19937E+00 -0.63786E-02 2579 0.140E-01 0.298E+00
RMM: 4 -0.160644444917E+04 -0.12705E+00 -0.49640E-02 2530 0.119E-01 0.289E+00
RMM: 5 -0.160624911469E+04 0.19533E+00 -0.27478E-02 2512 0.912E-02 0.306E+00
RMM: 6 -0.160608445127E+04 0.16466E+00 -0.17950E-02 2537 0.763E-02 0.671E-01
RMM: 7 -0.160608139061E+04 0.30607E-02 -0.61920E-03 2483 0.494E-02 0.420E-01
RMM: 8 -0.160609402638E+04 -0.12636E-01 -0.58796E-03 2582 0.377E-02 0.640E-01
RMM: 9 -0.160607772037E+04 0.16306E-01 -0.29948E-03 2526 0.310E-02 0.247E-01
RMM: 10 -0.160607733579E+04 0.38458E-03 -0.13718E-03 2473 0.234E-02 0.198E-01
RMM: 11 -0.160607714363E+04 0.19215E-03 -0.78253E-04 2455 0.186E-02 0.151E-01
RMM: 12 -0.160607686199E+04 0.28164E-03 -0.33661E-04 2420 0.125E-02 0.873E-02
RMM: 13 -0.160607677628E+04 0.85710E-04 -0.10949E-04 2310 0.693E-03 0.498E-02
RMM: 14 -0.160607673175E+04 0.44535E-04 -0.49306E-05 1824 0.407E-03 0.235E-02
RMM: 15 -0.160607673551E+04 -0.37616E-05 -0.16598E-05 1406 0.253E-03
1768 T= 1548. E= -.14733729E+04 F= -.16060767E+04 E0= -.16060686E+04 EK= 0.57446E+02 SP= 0.75E+02 SK= 0.31E-01
Information: wavefunction orthogonal band 1202 0.8982
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160692912477E+04 -0.85239E+00 -0.13059E+00 2420 0.821E-01 0.648E-01
RMM: 2 -0.160702613501E+04 -0.97010E-01 -0.34560E-01 2906 0.305E-01 0.126E+00
RMM: 3 -0.160715533019E+04 -0.12920E+00 -0.58879E-02 2582 0.134E-01 0.279E+00
RMM: 4 -0.160734507145E+04 -0.18974E+00 -0.57389E-02 2534 0.123E-01 0.280E+00
RMM: 5 -0.160726479694E+04 0.80275E-01 -0.37575E-02 2532 0.101E-01 0.371E+00
RMM: 6 -0.160696903569E+04 0.29576E+00 -0.19781E-02 2514 0.824E-02 0.477E-01
RMM: 7 -0.160697548542E+04 -0.64497E-02 -0.95170E-03 2566 0.519E-02 0.489E-01
RMM: 8 -0.160697003045E+04 0.54550E-02 -0.42587E-03 2497 0.353E-02 0.508E-01
RMM: 9 -0.160696477891E+04 0.52515E-02 -0.19087E-03 2454 0.277E-02 0.189E-01
RMM: 10 -0.160696507853E+04 -0.29962E-03 -0.10667E-03 2464 0.205E-02 0.191E-01
RMM: 11 -0.160696475256E+04 0.32597E-03 -0.63875E-04 2472 0.164E-02 0.152E-01
RMM: 12 -0.160696443583E+04 0.31672E-03 -0.29128E-04 2445 0.115E-02 0.886E-02
RMM: 13 -0.160696432364E+04 0.11219E-03 -0.11166E-04 2323 0.678E-03 0.479E-02
RMM: 14 -0.160696430033E+04 0.23315E-04 -0.46399E-05 1774 0.403E-03 0.304E-02
RMM: 15 -0.160696429235E+04 0.79763E-05 -0.18259E-05 1459 0.263E-03
1769 T= 1563. E= -.14734135E+04 F= -.16069643E+04 E0= -.16069635E+04 EK= 0.57969E+02 SP= 0.76E+02 SK= 0.42E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160698766552E+04 -0.23365E-01 -0.14834E+00 2420 0.879E-01 0.715E-01
RMM: 2 -0.160704137819E+04 -0.53713E-01 -0.36148E-01 2871 0.326E-01 0.790E-01
RMM: 3 -0.160760483947E+04 -0.56346E+00 -0.85257E-02 2552 0.158E-01 0.437E+00
RMM: 4 -0.160716551424E+04 0.43933E+00 -0.47857E-02 2447 0.131E-01 0.232E+00
RMM: 5 -0.160720682509E+04 -0.41311E-01 -0.23645E-02 2495 0.899E-02 0.252E+00
RMM: 6 -0.160703360801E+04 0.17322E+00 -0.11488E-02 2553 0.594E-02 0.529E-01
RMM: 7 -0.160703794119E+04 -0.43332E-02 -0.61647E-03 2504 0.452E-02 0.625E-01
RMM: 8 -0.160703216948E+04 0.57717E-02 -0.44573E-03 2539 0.360E-02 0.436E-01
RMM: 9 -0.160702606558E+04 0.61039E-02 -0.19882E-03 2486 0.264E-02 0.221E-01
RMM: 10 -0.160702552271E+04 0.54287E-03 -0.11660E-03 2482 0.214E-02 0.178E-01
RMM: 11 -0.160702531742E+04 0.20530E-03 -0.69327E-04 2458 0.173E-02 0.137E-01
RMM: 12 -0.160702516615E+04 0.15127E-03 -0.27224E-04 2423 0.111E-02 0.100E-01
RMM: 13 -0.160702498780E+04 0.17834E-03 -0.10390E-04 2324 0.677E-03 0.416E-02
RMM: 14 -0.160702497533E+04 0.12478E-04 -0.39864E-05 1724 0.368E-03 0.270E-02
RMM: 15 -0.160702497080E+04 0.45274E-05 -0.15238E-05 1395 0.242E-03
1770 T= 1554. E= -.14734112E+04 F= -.16070250E+04 E0= -.16070276E+04 EK= 0.57648E+02 SP= 0.76E+02 SK= 0.57E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160612905959E+04 0.89592E+00 -0.15890E+00 2420 0.894E-01 0.690E-01
RMM: 2 -0.160620410813E+04 -0.75049E-01 -0.39972E-01 2884 0.342E-01 0.938E-01
RMM: 3 -0.160651978168E+04 -0.31567E+00 -0.75326E-02 2600 0.150E-01 0.339E+00
RMM: 4 -0.160642129110E+04 0.98491E-01 -0.56553E-02 2497 0.130E-01 0.252E+00
RMM: 5 -0.160647682695E+04 -0.55536E-01 -0.31952E-02 2514 0.979E-02 0.364E+00
RMM: 6 -0.160617826481E+04 0.29856E+00 -0.15686E-02 2488 0.750E-02 0.661E-01
RMM: 7 -0.160617266030E+04 0.56045E-02 -0.76004E-03 2511 0.534E-02 0.373E-01
RMM: 8 -0.160618875423E+04 -0.16094E-01 -0.54032E-03 2563 0.371E-02 0.635E-01
RMM: 9 -0.160617197347E+04 0.16781E-01 -0.27511E-03 2514 0.291E-02 0.254E-01
RMM: 10 -0.160617140633E+04 0.56714E-03 -0.12880E-03 2471 0.225E-02 0.215E-01
RMM: 11 -0.160617114505E+04 0.26128E-03 -0.88626E-04 2509 0.186E-02 0.170E-01
RMM: 12 -0.160617076029E+04 0.38476E-03 -0.39174E-04 2434 0.135E-02 0.792E-02
RMM: 13 -0.160617069975E+04 0.60540E-04 -0.13185E-04 2319 0.765E-03 0.466E-02
RMM: 14 -0.160617069755E+04 0.22005E-05 -0.49784E-05 1862 0.428E-03
1771 T= 1520. E= -.14733923E+04 F= -.16061707E+04 E0= -.16061734E+04 EK= 0.56384E+02 SP= 0.76E+02 SK= 0.67E-01
Information: wavefunction orthogonal band 1210 0.8757
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160471168323E+04 0.14590E+01 -0.14881E+00 2420 0.863E-01 0.591E-01
RMM: 2 -0.160500197790E+04 -0.29029E+00 -0.40213E-01 2861 0.338E-01 0.304E+00
RMM: 3 -0.160477428321E+04 0.22769E+00 -0.65904E-02 2586 0.146E-01 0.107E+00
RMM: 4 -0.160518077239E+04 -0.40649E+00 -0.45817E-02 2541 0.113E-01 0.385E+00
RMM: 5 -0.160477103098E+04 0.40974E+00 -0.20499E-02 2481 0.839E-02 0.927E-01
RMM: 6 -0.160475857124E+04 0.12460E-01 -0.90584E-03 2506 0.583E-02 0.436E-01
RMM: 7 -0.160476241888E+04 -0.38476E-02 -0.51218E-03 2545 0.376E-02 0.501E-01
RMM: 8 -0.160476995960E+04 -0.75407E-02 -0.49496E-03 2643 0.331E-02 0.561E-01
RMM: 9 -0.160475414029E+04 0.15819E-01 -0.30044E-03 2596 0.285E-02 0.234E-01
RMM: 10 -0.160475299751E+04 0.11428E-02 -0.11558E-03 2471 0.218E-02 0.165E-01
RMM: 11 -0.160475273995E+04 0.25756E-03 -0.53626E-04 2430 0.152E-02 0.122E-01
RMM: 12 -0.160475259218E+04 0.14777E-03 -0.19892E-04 2326 0.977E-03 0.668E-02
RMM: 13 -0.160475254679E+04 0.45389E-04 -0.68952E-05 2148 0.522E-03 0.307E-02
RMM: 14 -0.160475253889E+04 0.78970E-05 -0.27734E-05 1617 0.305E-03
1772 T= 1471. E= -.14733535E+04 F= -.16047525E+04 E0= -.16047531E+04 EK= 0.54569E+02 SP= 0.77E+02 SK= 0.65E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160324705754E+04 0.15055E+01 -0.14405E+00 2420 0.854E-01 0.588E-01
RMM: 2 -0.160366738048E+04 -0.42032E+00 -0.39486E-01 2876 0.330E-01 0.363E+00
RMM: 3 -0.160330467532E+04 0.36271E+00 -0.66749E-02 2558 0.148E-01 0.107E+00
RMM: 4 -0.160345452976E+04 -0.14985E+00 -0.49962E-02 2590 0.113E-01 0.232E+00
RMM: 5 -0.160352046328E+04 -0.65934E-01 -0.30022E-02 2529 0.894E-02 0.258E+00
RMM: 6 -0.160329059444E+04 0.22987E+00 -0.13442E-02 2496 0.678E-02 0.514E-01
RMM: 7 -0.160329093241E+04 -0.33797E-03 -0.71629E-03 2573 0.466E-02 0.448E-01
RMM: 8 -0.160330688890E+04 -0.15956E-01 -0.55137E-03 2592 0.355E-02 0.655E-01
RMM: 9 -0.160328683698E+04 0.20052E-01 -0.32240E-03 2543 0.321E-02 0.266E-01
RMM: 10 -0.160328608714E+04 0.74984E-03 -0.13853E-03 2463 0.245E-02 0.167E-01
RMM: 11 -0.160328597131E+04 0.11584E-03 -0.66699E-04 2436 0.167E-02 0.130E-01
RMM: 12 -0.160328559664E+04 0.37467E-03 -0.25055E-04 2409 0.106E-02 0.625E-02
RMM: 13 -0.160328550094E+04 0.95700E-04 -0.88373E-05 2265 0.584E-03 0.301E-02
RMM: 14 -0.160328548827E+04 0.12665E-04 -0.32620E-05 1664 0.331E-03 0.236E-02
RMM: 15 -0.160328547921E+04 0.90639E-05 -0.14506E-05 1397 0.228E-03
1773 T= 1422. E= -.14733091E+04 F= -.16032855E+04 E0= -.16032821E+04 EK= 0.52750E+02 SP= 0.77E+02 SK= 0.51E-01
Information: wavefunction orthogonal band 1210 0.8826
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160219795313E+04 0.10875E+01 -0.13293E+00 2420 0.822E-01 0.585E-01
RMM: 2 -0.160229021271E+04 -0.92260E-01 -0.34731E-01 2914 0.307E-01 0.148E+00
RMM: 3 -0.160233781271E+04 -0.47600E-01 -0.53162E-02 2643 0.129E-01 0.212E+00
RMM: 4 -0.160233700925E+04 0.80345E-03 -0.28095E-02 2543 0.927E-02 0.134E+00
RMM: 5 -0.160236431744E+04 -0.27308E-01 -0.15779E-02 2516 0.662E-02 0.230E+00
RMM: 6 -0.160224079358E+04 0.12352E+00 -0.99320E-03 2523 0.567E-02 0.604E-01
RMM: 7 -0.160223721705E+04 0.35765E-02 -0.41910E-03 2480 0.404E-02 0.440E-01
RMM: 8 -0.160224470241E+04 -0.74854E-02 -0.38655E-03 2578 0.323E-02 0.561E-01
RMM: 9 -0.160223355726E+04 0.11145E-01 -0.22952E-03 2532 0.286E-02 0.241E-01
RMM: 10 -0.160223329905E+04 0.25821E-03 -0.13290E-03 2509 0.232E-02 0.174E-01
RMM: 11 -0.160223312399E+04 0.17506E-03 -0.63570E-04 2450 0.167E-02 0.114E-01
RMM: 12 -0.160223286918E+04 0.25481E-03 -0.26073E-04 2435 0.101E-02 0.678E-02
RMM: 13 -0.160223273401E+04 0.13518E-03 -0.75081E-05 2235 0.578E-03 0.363E-02
RMM: 14 -0.160223271309E+04 0.20918E-04 -0.27258E-05 1614 0.318E-03 0.214E-02
RMM: 15 -0.160223271166E+04 0.14283E-05 -0.10938E-05 1372 0.208E-03
1774 T= 1386. E= -.14732888E+04 F= -.16022327E+04 E0= -.16022245E+04 EK= 0.51400E+02 SP= 0.78E+02 SK= 0.30E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160176803325E+04 0.46468E+00 -0.12010E+00 2420 0.768E-01 0.553E-01
RMM: 2 -0.160181091706E+04 -0.42884E-01 -0.34518E-01 2941 0.293E-01 0.631E-01
RMM: 3 -0.160216568458E+04 -0.35477E+00 -0.55230E-02 2603 0.130E-01 0.368E+00
RMM: 4 -0.160190261996E+04 0.26306E+00 -0.31672E-02 2473 0.104E-01 0.147E+00
RMM: 5 -0.160196068742E+04 -0.58067E-01 -0.18511E-02 2537 0.739E-02 0.243E+00
RMM: 6 -0.160180886352E+04 0.15182E+00 -0.94552E-03 2502 0.556E-02 0.595E-01
RMM: 7 -0.160180863250E+04 0.23103E-03 -0.48951E-03 2520 0.422E-02 0.453E-01
RMM: 8 -0.160181099933E+04 -0.23668E-02 -0.32108E-03 2539 0.302E-02 0.481E-01
RMM: 9 -0.160180392128E+04 0.70780E-02 -0.16842E-03 2506 0.246E-02 0.214E-01
RMM: 10 -0.160180359408E+04 0.32720E-03 -0.10251E-03 2497 0.204E-02 0.181E-01
RMM: 11 -0.160180349893E+04 0.95152E-04 -0.62157E-04 2480 0.164E-02 0.142E-01
RMM: 12 -0.160180323298E+04 0.26594E-03 -0.27614E-04 2408 0.111E-02 0.690E-02
RMM: 13 -0.160180316650E+04 0.66482E-04 -0.94248E-05 2308 0.624E-03 0.412E-02
RMM: 14 -0.160180312725E+04 0.39255E-04 -0.35552E-05 1673 0.342E-03 0.193E-02
RMM: 15 -0.160180312192E+04 0.53279E-05 -0.10720E-05 1373 0.206E-03
1775 T= 1368. E= -.14732918E+04 F= -.16018031E+04 E0= -.16017895E+04 EK= 0.50752E+02 SP= 0.78E+02 SK= 0.11E-01
Information: wavefunction orthogonal band 1202 0.8698
Information: wavefunction orthogonal band 1204 0.8831
Information: wavefunction orthogonal band 1208 0.8946
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160180559048E+04 -0.24632E-02 -0.10806E+00 2420 0.730E-01 0.547E-01
RMM: 2 -0.160200081921E+04 -0.19523E+00 -0.30252E-01 2912 0.283E-01 0.241E+00
RMM: 3 -0.160187144880E+04 0.12937E+00 -0.47570E-02 2601 0.123E-01 0.130E+00
RMM: 4 -0.160195278299E+04 -0.81334E-01 -0.38305E-02 2547 0.103E-01 0.258E+00
RMM: 5 -0.160205718082E+04 -0.10440E+00 -0.26266E-02 2549 0.866E-02 0.232E+00
RMM: 6 -0.160185242984E+04 0.20475E+00 -0.11109E-02 2491 0.613E-02 0.688E-01
RMM: 7 -0.160184138926E+04 0.11041E-01 -0.58645E-03 2550 0.434E-02 0.350E-01
RMM: 8 -0.160184581556E+04 -0.44263E-02 -0.41861E-03 2582 0.315E-02 0.496E-01
RMM: 9 -0.160183632880E+04 0.94868E-02 -0.19423E-03 2487 0.270E-02 0.189E-01
RMM: 10 -0.160183615010E+04 0.17870E-03 -0.91305E-04 2452 0.200E-02 0.167E-01
RMM: 11 -0.160183608062E+04 0.69488E-04 -0.49849E-04 2464 0.145E-02 0.136E-01
RMM: 12 -0.160183579681E+04 0.28380E-03 -0.19125E-04 2324 0.939E-03 0.554E-02
RMM: 13 -0.160183575695E+04 0.39859E-04 -0.65043E-05 2103 0.525E-03 0.260E-02
RMM: 14 -0.160183575342E+04 0.35323E-05 -0.23972E-05 1570 0.286E-03
1776 T= 1366. E= -.14733151E+04 F= -.16018358E+04 E0= -.16018181E+04 EK= 0.50658E+02 SP= 0.78E+02 SK= 0.98E-03
Information: wavefunction orthogonal band 1209 0.8935
Information: wavefunction orthogonal band 1210 0.8708
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160192086394E+04 -0.85107E-01 -0.10474E+00 2420 0.729E-01 0.566E-01
RMM: 2 -0.160202079548E+04 -0.99932E-01 -0.26086E-01 2885 0.277E-01 0.157E+00
RMM: 3 -0.160200707041E+04 0.13725E-01 -0.43231E-02 2646 0.116E-01 0.164E+00
RMM: 4 -0.160221998760E+04 -0.21292E+00 -0.34318E-02 2495 0.101E-01 0.317E+00
RMM: 5 -0.160202678151E+04 0.19321E+00 -0.19520E-02 2511 0.789E-02 0.168E+00
RMM: 6 -0.160195138757E+04 0.75394E-01 -0.84852E-03 2478 0.583E-02 0.410E-01
RMM: 7 -0.160195512254E+04 -0.37350E-02 -0.46348E-03 2558 0.375E-02 0.491E-01
RMM: 8 -0.160195912388E+04 -0.40013E-02 -0.38617E-03 2586 0.306E-02 0.529E-01
RMM: 9 -0.160194744771E+04 0.11676E-01 -0.18904E-03 2506 0.263E-02 0.205E-01
RMM: 10 -0.160194718683E+04 0.26088E-03 -0.11244E-03 2504 0.211E-02 0.134E-01
RMM: 11 -0.160194713972E+04 0.47111E-04 -0.41853E-04 2419 0.141E-02 0.969E-02
RMM: 12 -0.160194697548E+04 0.16424E-03 -0.15734E-04 2336 0.822E-03 0.660E-02
RMM: 13 -0.160194692037E+04 0.55107E-04 -0.59097E-05 2018 0.475E-03 0.260E-02
RMM: 14 -0.160194690007E+04 0.20303E-04 -0.21466E-05 1530 0.274E-03 0.169E-02
RMM: 15 -0.160194689726E+04 0.28076E-05 -0.77231E-06 1369 0.167E-03
1777 T= 1368. E= -.14733279E+04 F= -.16019469E+04 E0= -.16019286E+04 EK= 0.50765E+02 SP= 0.78E+02 SK= 0.18E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160187646063E+04 0.70439E-01 -0.11359E+00 2420 0.760E-01 0.557E-01
RMM: 2 -0.160207841967E+04 -0.20196E+00 -0.27315E-01 2850 0.291E-01 0.233E+00
RMM: 3 -0.160193705686E+04 0.14136E+00 -0.49379E-02 2630 0.124E-01 0.131E+00
RMM: 4 -0.160213520714E+04 -0.19815E+00 -0.38791E-02 2558 0.102E-01 0.214E+00
RMM: 5 -0.160205949305E+04 0.75714E-01 -0.23445E-02 2529 0.803E-02 0.281E+00
RMM: 6 -0.160190777108E+04 0.15172E+00 -0.13457E-02 2514 0.688E-02 0.448E-01
RMM: 7 -0.160191578577E+04 -0.80147E-02 -0.60111E-03 2555 0.433E-02 0.459E-01
RMM: 8 -0.160190804434E+04 0.77414E-02 -0.32892E-03 2505 0.307E-02 0.451E-01
RMM: 9 -0.160190463514E+04 0.34092E-02 -0.16775E-03 2474 0.263E-02 0.183E-01
RMM: 10 -0.160190485154E+04 -0.21640E-03 -0.98177E-04 2468 0.200E-02 0.183E-01
RMM: 11 -0.160190439422E+04 0.45732E-03 -0.46827E-04 2440 0.145E-02 0.960E-02
RMM: 12 -0.160190416846E+04 0.22576E-03 -0.16033E-04 2321 0.860E-03 0.586E-02
RMM: 13 -0.160190413225E+04 0.36211E-04 -0.66692E-05 2056 0.480E-03 0.377E-02
RMM: 14 -0.160190411917E+04 0.13079E-04 -0.24696E-05 1585 0.305E-03 0.250E-02
RMM: 15 -0.160190411342E+04 0.57451E-05 -0.10457E-05 1373 0.207E-03
1778 T= 1371. E= -.14733182E+04 F= -.16019041E+04 E0= -.16018893E+04 EK= 0.50851E+02 SP= 0.78E+02 SK= 0.13E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160174699140E+04 0.15713E+00 -0.12202E+00 2420 0.787E-01 0.550E-01
RMM: 2 -0.160184933953E+04 -0.10235E+00 -0.30452E-01 2883 0.301E-01 0.149E+00
RMM: 3 -0.160184203841E+04 0.73011E-02 -0.49916E-02 2643 0.125E-01 0.171E+00
RMM: 4 -0.160209848620E+04 -0.25645E+00 -0.38666E-02 2566 0.102E-01 0.312E+00
RMM: 5 -0.160188431191E+04 0.21417E+00 -0.19729E-02 2490 0.783E-02 0.186E+00
RMM: 6 -0.160178379412E+04 0.10052E+00 -0.11688E-02 2520 0.630E-02 0.476E-01
RMM: 7 -0.160178970552E+04 -0.59114E-02 -0.53826E-03 2539 0.403E-02 0.490E-01
RMM: 8 -0.160178367435E+04 0.60312E-02 -0.34112E-03 2523 0.315E-02 0.452E-01
RMM: 9 -0.160177911891E+04 0.45554E-02 -0.20581E-03 2518 0.270E-02 0.225E-01
RMM: 10 -0.160177861292E+04 0.50599E-03 -0.10023E-03 2466 0.204E-02 0.176E-01
RMM: 11 -0.160177818219E+04 0.43073E-03 -0.52971E-04 2428 0.156E-02 0.980E-02
RMM: 12 -0.160177810019E+04 0.82001E-04 -0.21054E-04 2339 0.100E-02 0.580E-02
RMM: 13 -0.160177806325E+04 0.36939E-04 -0.71070E-05 2147 0.527E-03 0.421E-02
RMM: 14 -0.160177803315E+04 0.30094E-04 -0.28451E-05 1625 0.322E-03 0.176E-02
RMM: 15 -0.160177803200E+04 0.11511E-05 -0.10609E-05 1371 0.202E-03
1779 T= 1374. E= -.14732979E+04 F= -.16017780E+04 E0= -.16017702E+04 EK= 0.50973E+02 SP= 0.77E+02 SK= 0.34E-01
Information: wavefunction orthogonal band 1210 0.8651
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160179488526E+04 -0.16852E-01 -0.11819E+00 2420 0.773E-01 0.547E-01
RMM: 2 -0.160199379147E+04 -0.19891E+00 -0.32181E-01 2899 0.297E-01 0.239E+00
RMM: 3 -0.160185771652E+04 0.13607E+00 -0.49448E-02 2598 0.127E-01 0.124E+00
RMM: 4 -0.160224696092E+04 -0.38924E+00 -0.46085E-02 2569 0.108E-01 0.380E+00
RMM: 5 -0.160191188312E+04 0.33508E+00 -0.26711E-02 2522 0.886E-02 0.144E+00
RMM: 6 -0.160183041952E+04 0.81464E-01 -0.10792E-02 2482 0.636E-02 0.428E-01
RMM: 7 -0.160183804786E+04 -0.76283E-02 -0.55711E-03 2585 0.388E-02 0.470E-01
RMM: 8 -0.160183372653E+04 0.43213E-02 -0.38435E-03 2556 0.313E-02 0.481E-01
RMM: 9 -0.160182758660E+04 0.61399E-02 -0.18161E-03 2480 0.271E-02 0.189E-01
RMM: 10 -0.160182768510E+04 -0.98498E-04 -0.10588E-03 2486 0.206E-02 0.172E-01
RMM: 11 -0.160182726854E+04 0.41655E-03 -0.55196E-04 2480 0.149E-02 0.105E-01
RMM: 12 -0.160182702680E+04 0.24175E-03 -0.19531E-04 2375 0.920E-03 0.586E-02
RMM: 13 -0.160182695195E+04 0.74850E-04 -0.70190E-05 2159 0.521E-03 0.410E-02
RMM: 14 -0.160182692915E+04 0.22797E-04 -0.27474E-05 1632 0.328E-03 0.164E-02
RMM: 15 -0.160182692646E+04 0.26907E-05 -0.10964E-05 1373 0.206E-03
1780 T= 1385. E= -.14732860E+04 F= -.16018269E+04 E0= -.16018281E+04 EK= 0.51368E+02 SP= 0.77E+02 SK= 0.63E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160217358101E+04 -0.34665E+00 -0.11740E+00 2420 0.762E-01 0.527E-01
RMM: 2 -0.160236237043E+04 -0.18879E+00 -0.34270E-01 2926 0.296E-01 0.233E+00
RMM: 3 -0.160223032356E+04 0.13205E+00 -0.48341E-02 2622 0.125E-01 0.105E+00
RMM: 4 -0.160231160560E+04 -0.81282E-01 -0.28162E-02 2581 0.890E-02 0.162E+00
RMM: 5 -0.160230938882E+04 0.22168E-02 -0.14620E-02 2499 0.656E-02 0.187E+00
RMM: 6 -0.160220976784E+04 0.99621E-01 -0.78399E-03 2501 0.513E-02 0.359E-01
RMM: 7 -0.160220983836E+04 -0.70518E-04 -0.33288E-03 2523 0.351E-02 0.329E-01
RMM: 8 -0.160221916037E+04 -0.93220E-02 -0.30249E-03 2604 0.280E-02 0.457E-01
RMM: 9 -0.160220963448E+04 0.95259E-02 -0.18095E-03 2565 0.224E-02 0.229E-01
RMM: 10 -0.160220868020E+04 0.95427E-03 -0.97556E-04 2515 0.193E-02 0.153E-01
RMM: 11 -0.160220818489E+04 0.49531E-03 -0.39034E-04 2422 0.133E-02 0.782E-02
RMM: 12 -0.160220812362E+04 0.61270E-04 -0.14594E-04 2310 0.790E-03 0.469E-02
RMM: 13 -0.160220808299E+04 0.40635E-04 -0.48421E-05 1891 0.422E-03 0.286E-02
RMM: 14 -0.160220806094E+04 0.22052E-04 -0.19627E-05 1484 0.268E-03 0.200E-02
RMM: 15 -0.160220805672E+04 0.42175E-05 -0.87623E-06 1372 0.183E-03
1781 T= 1406. E= -.14732982E+04 F= -.16022081E+04 E0= -.16022183E+04 EK= 0.52175E+02 SP= 0.77E+02 SK= 0.96E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160274146794E+04 -0.53341E+00 -0.12311E+00 2422 0.778E-01 0.549E-01
RMM: 2 -0.160281810138E+04 -0.76633E-01 -0.35738E-01 2943 0.299E-01 0.120E+00
RMM: 3 -0.160288764137E+04 -0.69540E-01 -0.48818E-02 2640 0.125E-01 0.202E+00
RMM: 4 -0.160284143152E+04 0.46210E-01 -0.24388E-02 2519 0.887E-02 0.128E+00
RMM: 5 -0.160286293816E+04 -0.21507E-01 -0.12697E-02 2501 0.634E-02 0.173E+00
RMM: 6 -0.160278457828E+04 0.78360E-01 -0.63727E-03 2496 0.460E-02 0.533E-01
RMM: 7 -0.160278013417E+04 0.44441E-02 -0.30561E-03 2510 0.338E-02 0.302E-01
RMM: 8 -0.160279128550E+04 -0.11151E-01 -0.32469E-03 2623 0.278E-02 0.496E-01
RMM: 9 -0.160277957413E+04 0.11711E-01 -0.21326E-03 2606 0.241E-02 0.192E-01
RMM: 10 -0.160277922742E+04 0.34671E-03 -0.11913E-03 2536 0.203E-02 0.173E-01
RMM: 11 -0.160277882816E+04 0.39926E-03 -0.67225E-04 2500 0.161E-02 0.125E-01
RMM: 12 -0.160277846774E+04 0.36042E-03 -0.23036E-04 2386 0.988E-03 0.721E-02
RMM: 13 -0.160277835113E+04 0.11662E-03 -0.70356E-05 2204 0.567E-03 0.328E-02
RMM: 14 -0.160277833979E+04 0.11338E-04 -0.23275E-05 1563 0.304E-03 0.198E-02
RMM: 15 -0.160277833742E+04 0.23731E-05 -0.88993E-06 1373 0.186E-03
1782 T= 1435. E= -.14733232E+04 F= -.16027783E+04 E0= -.16027954E+04 EK= 0.53246E+02 SP= 0.76E+02 SK= 0.12E+00
Information: wavefunction orthogonal band 1204 0.8943
Information: wavefunction orthogonal band 1205 0.8725
Information: wavefunction orthogonal band 1210 0.8740
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160318970015E+04 -0.41136E+00 -0.12425E+00 2420 0.796E-01 0.575E-01
RMM: 2 -0.160322242993E+04 -0.32730E-01 -0.33589E-01 2929 0.301E-01 0.331E-01
RMM: 3 -0.160351786481E+04 -0.29543E+00 -0.64069E-02 2649 0.136E-01 0.242E+00
RMM: 4 -0.160328230925E+04 0.23556E+00 -0.24479E-02 2456 0.899E-02 0.170E+00
RMM: 5 -0.160324539205E+04 0.36917E-01 -0.13891E-02 2536 0.657E-02 0.813E-01
RMM: 6 -0.160325905229E+04 -0.13660E-01 -0.68520E-03 2606 0.414E-02 0.119E+00
RMM: 7 -0.160322735414E+04 0.31698E-01 -0.32224E-03 2476 0.338E-02 0.302E-01
RMM: 8 -0.160323527205E+04 -0.79179E-02 -0.28371E-03 2579 0.273E-02 0.493E-01
RMM: 9 -0.160322545821E+04 0.98138E-02 -0.15471E-03 2522 0.225E-02 0.176E-01
RMM: 10 -0.160322608877E+04 -0.63056E-03 -0.12163E-03 2579 0.198E-02 0.177E-01
RMM: 11 -0.160322559396E+04 0.49481E-03 -0.77887E-04 2542 0.169E-02 0.140E-01
RMM: 12 -0.160322515290E+04 0.44106E-03 -0.27218E-04 2375 0.110E-02 0.761E-02
RMM: 13 -0.160322507916E+04 0.73737E-04 -0.78665E-05 2252 0.599E-03 0.406E-02
RMM: 14 -0.160322506245E+04 0.16710E-04 -0.26252E-05 1616 0.316E-03 0.232E-02
RMM: 15 -0.160322505999E+04 0.24673E-05 -0.90591E-06 1373 0.188E-03
1783 T= 1463. E= -.14733511E+04 F= -.16032251E+04 E0= -.16032456E+04 EK= 0.54259E+02 SP= 0.75E+02 SK= 0.15E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160319978513E+04 0.25277E-01 -0.13248E+00 2420 0.814E-01 0.587E-01
RMM: 2 -0.160325110313E+04 -0.51318E-01 -0.36438E-01 2925 0.314E-01 0.681E-01
RMM: 3 -0.160361236627E+04 -0.36126E+00 -0.66551E-02 2588 0.141E-01 0.350E+00
RMM: 4 -0.160350440426E+04 0.10796E+00 -0.40412E-02 2483 0.113E-01 0.255E+00
RMM: 5 -0.160332494944E+04 0.17945E+00 -0.19512E-02 2516 0.800E-02 0.200E+00
RMM: 6 -0.160324550446E+04 0.79445E-01 -0.12308E-02 2512 0.626E-02 0.553E-01
RMM: 7 -0.160324026305E+04 0.52414E-02 -0.40695E-03 2469 0.405E-02 0.331E-01
RMM: 8 -0.160324677131E+04 -0.65083E-02 -0.31266E-03 2585 0.286E-02 0.476E-01
RMM: 9 -0.160323936247E+04 0.74088E-02 -0.16906E-03 2518 0.225E-02 0.192E-01
RMM: 10 -0.160323917725E+04 0.18522E-03 -0.10058E-03 2507 0.189E-02 0.186E-01
RMM: 11 -0.160323876810E+04 0.40915E-03 -0.61847E-04 2487 0.160E-02 0.125E-01
RMM: 12 -0.160323852484E+04 0.24326E-03 -0.25398E-04 2371 0.107E-02 0.741E-02
RMM: 13 -0.160323845076E+04 0.74079E-04 -0.92772E-05 2302 0.627E-03 0.343E-02
RMM: 14 -0.160323843761E+04 0.13150E-04 -0.30584E-05 1642 0.336E-03 0.207E-02
RMM: 15 -0.160323843097E+04 0.66340E-05 -0.13416E-05 1386 0.216E-03
1784 T= 1480. E= -.14733609E+04 F= -.16032384E+04 E0= -.16032589E+04 EK= 0.54899E+02 SP= 0.75E+02 SK= 0.16E+00
Information: wavefunction orthogonal band 1207 0.8948
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160265040320E+04 0.58803E+00 -0.14217E+00 2420 0.840E-01 0.606E-01
RMM: 2 -0.160282700457E+04 -0.17660E+00 -0.39371E-01 2904 0.329E-01 0.231E+00
RMM: 3 -0.160276048149E+04 0.66523E-01 -0.60713E-02 2607 0.140E-01 0.156E+00
RMM: 4 -0.160284145804E+04 -0.80977E-01 -0.43835E-02 2656 0.103E-01 0.148E+00
RMM: 5 -0.160287962121E+04 -0.38163E-01 -0.23479E-02 2516 0.784E-02 0.283E+00
RMM: 6 -0.160269489797E+04 0.18472E+00 -0.12763E-02 2514 0.638E-02 0.503E-01
RMM: 7 -0.160269368698E+04 0.12110E-02 -0.51832E-03 2517 0.436E-02 0.320E-01
RMM: 8 -0.160270718695E+04 -0.13500E-01 -0.42087E-03 2582 0.318E-02 0.590E-01
RMM: 9 -0.160269188121E+04 0.15306E-01 -0.24837E-03 2548 0.278E-02 0.212E-01
RMM: 10 -0.160269197240E+04 -0.91187E-04 -0.11772E-03 2488 0.211E-02 0.182E-01
RMM: 11 -0.160269155278E+04 0.41961E-03 -0.53650E-04 2446 0.154E-02 0.123E-01
RMM: 12 -0.160269139173E+04 0.16105E-03 -0.21983E-04 2337 0.994E-03 0.657E-02
RMM: 13 -0.160269130777E+04 0.83962E-04 -0.78750E-05 2255 0.567E-03 0.345E-02
RMM: 14 -0.160269129492E+04 0.12851E-04 -0.28589E-05 1631 0.328E-03 0.213E-02
RMM: 15 -0.160269129049E+04 0.44287E-05 -0.11489E-05 1375 0.203E-03
1785 T= 1483. E= -.14733517E+04 F= -.16026913E+04 E0= -.16027086E+04 EK= 0.55020E+02 SP= 0.74E+02 SK= 0.17E+00
Information: wavefunction orthogonal band 1210 0.8966
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160170706329E+04 0.98423E+00 -0.14925E+00 2420 0.863E-01 0.583E-01
RMM: 2 -0.160176934707E+04 -0.62284E-01 -0.40724E-01 2920 0.332E-01 0.924E-01
RMM: 3 -0.160200119262E+04 -0.23185E+00 -0.61125E-02 2650 0.137E-01 0.302E+00
RMM: 4 -0.160180171983E+04 0.19947E+00 -0.27345E-02 2466 0.988E-02 0.160E+00
RMM: 5 -0.160180503880E+04 -0.33190E-02 -0.12518E-02 2489 0.675E-02 0.136E+00
RMM: 6 -0.160176850527E+04 0.36534E-01 -0.75771E-03 2556 0.457E-02 0.630E-01
RMM: 7 -0.160175212625E+04 0.16379E-01 -0.35804E-03 2484 0.363E-02 0.355E-01
RMM: 8 -0.160175505940E+04 -0.29331E-02 -0.23646E-03 2532 0.274E-02 0.323E-01
RMM: 9 -0.160175564454E+04 -0.58514E-03 -0.22433E-03 2625 0.235E-02 0.349E-01
RMM: 10 -0.160175086923E+04 0.47753E-02 -0.13580E-03 2566 0.209E-02 0.175E-01
RMM: 11 -0.160175087482E+04 -0.55850E-05 -0.72396E-04 2500 0.168E-02 0.151E-01
RMM: 12 -0.160175037550E+04 0.49932E-03 -0.28580E-04 2394 0.113E-02 0.688E-02
RMM: 13 -0.160175031053E+04 0.64967E-04 -0.85499E-05 2272 0.625E-03 0.331E-02
RMM: 14 -0.160175029750E+04 0.13035E-04 -0.27577E-05 1622 0.325E-03 0.194E-02
RMM: 15 -0.160175029485E+04 0.26429E-05 -0.95253E-06 1373 0.193E-03
1786 T= 1477. E= -.14733219E+04 F= -.16017503E+04 E0= -.16017627E+04 EK= 0.54782E+02 SP= 0.73E+02 SK= 0.18E+00
Information: wavefunction orthogonal band 1210 0.8992
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160083728077E+04 0.91302E+00 -0.14937E+00 2420 0.859E-01 0.553E-01
RMM: 2 -0.160089154063E+04 -0.54260E-01 -0.42002E-01 2921 0.330E-01 0.731E-01
RMM: 3 -0.160118006889E+04 -0.28853E+00 -0.61991E-02 2614 0.139E-01 0.324E+00
RMM: 4 -0.160100849599E+04 0.17157E+00 -0.35946E-02 2510 0.106E-01 0.255E+00
RMM: 5 -0.160099567210E+04 0.12824E-01 -0.20149E-02 2502 0.811E-02 0.159E+00
RMM: 6 -0.160089381805E+04 0.10185E+00 -0.95070E-03 2529 0.545E-02 0.571E-01
RMM: 7 -0.160088484015E+04 0.89779E-02 -0.48642E-03 2494 0.409E-02 0.366E-01
RMM: 8 -0.160089638069E+04 -0.11541E-01 -0.42977E-03 2606 0.330E-02 0.582E-01
RMM: 9 -0.160088344272E+04 0.12938E-01 -0.29436E-03 2601 0.284E-02 0.262E-01
RMM: 10 -0.160088237214E+04 0.10706E-02 -0.13026E-03 2470 0.233E-02 0.168E-01
RMM: 11 -0.160088228557E+04 0.86565E-04 -0.71214E-04 2465 0.172E-02 0.153E-01
RMM: 12 -0.160088183490E+04 0.45067E-03 -0.26876E-04 2404 0.110E-02 0.692E-02
RMM: 13 -0.160088175291E+04 0.81993E-04 -0.88995E-05 2289 0.628E-03 0.363E-02
RMM: 14 -0.160088173525E+04 0.17664E-04 -0.29400E-05 1634 0.331E-03 0.198E-02
RMM: 15 -0.160088173217E+04 0.30770E-05 -0.11732E-05 1375 0.206E-03
1787 T= 1473. E= -.14732930E+04 F= -.16008817E+04 E0= -.16008885E+04 EK= 0.54635E+02 SP= 0.73E+02 SK= 0.19E+00
Information: wavefunction orthogonal band 1207 0.8889
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160053127441E+04 0.35046E+00 -0.13958E+00 2421 0.824E-01 0.505E-01
RMM: 2 -0.160057298246E+04 -0.41708E-01 -0.40029E-01 2945 0.315E-01 0.435E-01
RMM: 3 -0.160110394122E+04 -0.53096E+00 -0.64268E-02 2607 0.139E-01 0.425E+00
RMM: 4 -0.160060942783E+04 0.49451E+00 -0.27558E-02 2460 0.100E-01 0.104E+00
RMM: 5 -0.160059347946E+04 0.15948E-01 -0.12063E-02 2549 0.653E-02 0.713E-01
RMM: 6 -0.160059057135E+04 0.29081E-02 -0.56193E-03 2577 0.380E-02 0.959E-01
RMM: 7 -0.160057572572E+04 0.14846E-01 -0.36633E-03 2509 0.355E-02 0.377E-01
RMM: 8 -0.160058008853E+04 -0.43628E-02 -0.26081E-03 2563 0.284E-02 0.417E-01
RMM: 9 -0.160057532222E+04 0.47663E-02 -0.17095E-03 2563 0.213E-02 0.235E-01
RMM: 10 -0.160057424542E+04 0.10768E-02 -0.12263E-03 2559 0.203E-02 0.191E-01
RMM: 11 -0.160057356311E+04 0.68231E-03 -0.68225E-04 2496 0.164E-02 0.126E-01
RMM: 12 -0.160057323847E+04 0.32464E-03 -0.24617E-04 2419 0.105E-02 0.689E-02
RMM: 13 -0.160057315567E+04 0.82793E-04 -0.77008E-05 2240 0.586E-03 0.342E-02
RMM: 14 -0.160057314459E+04 0.11083E-04 -0.26192E-05 1610 0.320E-03 0.197E-02
RMM: 15 -0.160057314202E+04 0.25766E-05 -0.98404E-06 1375 0.196E-03
1788 T= 1484. E= -.14732820E+04 F= -.16005731E+04 E0= -.16005751E+04 EK= 0.55056E+02 SP= 0.72E+02 SK= 0.20E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160102944530E+04 -0.45630E+00 -0.14653E+00 2420 0.849E-01 0.584E-01
RMM: 2 -0.160111555053E+04 -0.86105E-01 -0.42155E-01 2945 0.319E-01 0.128E+00
RMM: 3 -0.160119276556E+04 -0.77215E-01 -0.55023E-02 2642 0.132E-01 0.219E+00
RMM: 4 -0.160137814849E+04 -0.18538E+00 -0.34735E-02 2502 0.102E-01 0.307E+00
RMM: 5 -0.160110390012E+04 0.27425E+00 -0.16429E-02 2484 0.760E-02 0.107E+00
RMM: 6 -0.160108104552E+04 0.22855E-01 -0.91739E-03 2512 0.565E-02 0.566E-01
RMM: 7 -0.160107699938E+04 0.40461E-02 -0.35590E-03 2467 0.363E-02 0.418E-01
RMM: 8 -0.160108322141E+04 -0.62220E-02 -0.39912E-03 2615 0.325E-02 0.538E-01
RMM: 9 -0.160107653819E+04 0.66832E-02 -0.30464E-03 2628 0.279E-02 0.294E-01
RMM: 10 -0.160107341304E+04 0.31251E-02 -0.15346E-03 2513 0.239E-02 0.188E-01
RMM: 11 -0.160107318523E+04 0.22781E-03 -0.76183E-04 2472 0.172E-02 0.132E-01
RMM: 12 -0.160107266623E+04 0.51900E-03 -0.27765E-04 2434 0.108E-02 0.681E-02
RMM: 13 -0.160107254867E+04 0.11756E-03 -0.78564E-05 2240 0.578E-03 0.397E-02
RMM: 14 -0.160107252369E+04 0.24977E-04 -0.27736E-05 1638 0.335E-03 0.230E-02
RMM: 15 -0.160107252131E+04 0.23800E-05 -0.11264E-05 1376 0.211E-03
1789 T= 1517. E= -.14732950E+04 F= -.16010725E+04 E0= -.16010703E+04 EK= 0.56286E+02 SP= 0.71E+02 SK= 0.20E+00
Information: wavefunction orthogonal band 1198 0.8945
Information: wavefunction orthogonal band 1210 0.8826
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160220422564E+04 -0.11317E+01 -0.14375E+00 2421 0.861E-01 0.671E-01
RMM: 2 -0.160231689447E+04 -0.11267E+00 -0.38985E-01 2929 0.313E-01 0.164E+00
RMM: 3 -0.160237029664E+04 -0.53402E-01 -0.57647E-02 2630 0.135E-01 0.225E+00
RMM: 4 -0.160264242693E+04 -0.27213E+00 -0.42852E-02 2500 0.112E-01 0.344E+00
RMM: 5 -0.160229333712E+04 0.34909E+00 -0.20558E-02 2492 0.847E-02 0.119E+00
RMM: 6 -0.160224766347E+04 0.45674E-01 -0.92703E-03 2507 0.574E-02 0.413E-01
RMM: 7 -0.160224652498E+04 0.11385E-02 -0.40262E-03 2471 0.390E-02 0.410E-01
RMM: 8 -0.160225232181E+04 -0.57968E-02 -0.30678E-03 2551 0.302E-02 0.412E-01
RMM: 9 -0.160224798485E+04 0.43370E-02 -0.20928E-03 2557 0.236E-02 0.332E-01
RMM: 10 -0.160224501894E+04 0.29659E-02 -0.15685E-03 2576 0.233E-02 0.167E-01
RMM: 11 -0.160224497146E+04 0.47472E-04 -0.78828E-04 2503 0.169E-02 0.153E-01
RMM: 12 -0.160224432819E+04 0.64327E-03 -0.28960E-04 2414 0.111E-02 0.672E-02
RMM: 13 -0.160224425312E+04 0.75069E-04 -0.85099E-05 2270 0.615E-03 0.356E-02
RMM: 14 -0.160224424454E+04 0.85861E-05 -0.33272E-05 1670 0.343E-03
1790 T= 1568. E= -.14733492E+04 F= -.16022442E+04 E0= -.16022380E+04 EK= 0.58151E+02 SP= 0.71E+02 SK= 0.18E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160341649973E+04 -0.11722E+01 -0.14465E+00 2420 0.876E-01 0.708E-01
RMM: 2 -0.160345566488E+04 -0.39165E-01 -0.37274E-01 2921 0.315E-01 0.514E-01
RMM: 3 -0.160447605975E+04 -0.10204E+01 -0.10533E-01 2521 0.177E-01 0.593E+00
RMM: 4 -0.160364433977E+04 0.83172E+00 -0.55580E-02 2470 0.138E-01 0.186E+00
RMM: 5 -0.160362714238E+04 0.17197E-01 -0.25901E-02 2550 0.930E-02 0.261E+00
RMM: 6 -0.160346452922E+04 0.16261E+00 -0.14961E-02 2500 0.684E-02 0.650E-01
RMM: 7 -0.160345914978E+04 0.53794E-02 -0.74087E-03 2517 0.507E-02 0.421E-01
RMM: 8 -0.160345857395E+04 0.57583E-03 -0.21061E-03 2452 0.284E-02 0.310E-01
RMM: 9 -0.160345971888E+04 -0.11449E-02 -0.15885E-03 2544 0.199E-02 0.330E-01
RMM: 10 -0.160345604616E+04 0.36727E-02 -0.12498E-03 2543 0.214E-02 0.189E-01
RMM: 11 -0.160345593456E+04 0.11160E-03 -0.74129E-04 2483 0.180E-02 0.145E-01
RMM: 12 -0.160345579488E+04 0.13968E-03 -0.33725E-04 2435 0.125E-02 0.800E-02
RMM: 13 -0.160345567929E+04 0.11559E-03 -0.11734E-04 2305 0.722E-03 0.511E-02
RMM: 14 -0.160345565245E+04 0.26835E-04 -0.40279E-05 1732 0.407E-03 0.294E-02
RMM: 15 -0.160345564779E+04 0.46636E-05 -0.19528E-05 1487 0.273E-03
1791 T= 1618. E= -.14734025E+04 F= -.16034556E+04 E0= -.16034458E+04 EK= 0.60016E+02 SP= 0.70E+02 SK= 0.14E+00
Information: wavefunction orthogonal band 1203 0.8776
Information: wavefunction orthogonal band 1206 0.8593
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160397746068E+04 -0.52181E+00 -0.15623E+00 2420 0.921E-01 0.782E-01
RMM: 2 -0.160403594205E+04 -0.58481E-01 -0.37976E-01 2895 0.327E-01 0.823E-01
RMM: 3 -0.160504228816E+04 -0.10063E+01 -0.99539E-02 2602 0.165E-01 0.610E+00
RMM: 4 -0.160424315950E+04 0.79913E+00 -0.71338E-02 2482 0.153E-01 0.273E+00
RMM: 5 -0.160421912022E+04 0.24039E-01 -0.34360E-02 2500 0.111E-01 0.251E+00
RMM: 6 -0.160403237353E+04 0.18675E+00 -0.14944E-02 2492 0.694E-02 0.679E-01
RMM: 7 -0.160402483000E+04 0.75435E-02 -0.73628E-03 2509 0.513E-02 0.543E-01
RMM: 8 -0.160403089788E+04 -0.60679E-02 -0.45758E-03 2553 0.348E-02 0.533E-01
RMM: 9 -0.160401857268E+04 0.12325E-01 -0.23251E-03 2501 0.271E-02 0.282E-01
RMM: 10 -0.160401835255E+04 0.22013E-03 -0.14070E-03 2500 0.231E-02 0.238E-01
RMM: 11 -0.160401782781E+04 0.52474E-03 -0.97958E-04 2495 0.201E-02 0.164E-01
RMM: 12 -0.160401742883E+04 0.39898E-03 -0.43370E-04 2448 0.138E-02 0.104E-01
RMM: 13 -0.160401726848E+04 0.16035E-03 -0.14472E-04 2312 0.819E-03 0.440E-02
RMM: 14 -0.160401724687E+04 0.21610E-04 -0.56146E-05 1938 0.448E-03 0.293E-02
RMM: 15 -0.160401724777E+04 -0.90615E-06 -0.27159E-05 1593 0.305E-03
1792 T= 1649. E= -.14734188E+04 F= -.16040172E+04 E0= -.16040065E+04 EK= 0.61168E+02 SP= 0.69E+02 SK= 0.88E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160362245765E+04 0.39479E+00 -0.16270E+00 2420 0.941E-01 0.759E-01
RMM: 2 -0.160367690388E+04 -0.54446E-01 -0.40155E-01 2898 0.337E-01 0.931E-01
RMM: 3 -0.160449746454E+04 -0.82056E+00 -0.92507E-02 2559 0.167E-01 0.558E+00
RMM: 4 -0.160381250324E+04 0.68496E+00 -0.50928E-02 2473 0.135E-01 0.261E+00
RMM: 5 -0.160379087544E+04 0.21628E-01 -0.26560E-02 2523 0.956E-02 0.196E+00
RMM: 6 -0.160369918833E+04 0.91687E-01 -0.14330E-02 2506 0.688E-02 0.792E-01
RMM: 7 -0.160366822343E+04 0.30965E-01 -0.59010E-03 2490 0.454E-02 0.431E-01
RMM: 8 -0.160366843926E+04 -0.21582E-03 -0.32682E-03 2516 0.329E-02 0.392E-01
RMM: 9 -0.160367091513E+04 -0.24759E-02 -0.26149E-03 2577 0.262E-02 0.379E-01
RMM: 10 -0.160366631331E+04 0.46018E-02 -0.19519E-03 2587 0.236E-02 0.235E-01
RMM: 11 -0.160366547961E+04 0.83371E-03 -0.12067E-03 2553 0.206E-02 0.198E-01
RMM: 12 -0.160366473234E+04 0.74727E-03 -0.64561E-04 2507 0.157E-02 0.118E-01
RMM: 13 -0.160366449143E+04 0.24091E-03 -0.20719E-04 2363 0.986E-03 0.617E-02
RMM: 14 -0.160366445976E+04 0.31674E-04 -0.68317E-05 2190 0.540E-03 0.376E-02
RMM: 15 -0.160366444902E+04 0.10736E-04 -0.29868E-05 1647 0.322E-03 0.277E-02
RMM: 16 -0.160366443711E+04 0.11914E-04 -0.12352E-05 1381 0.223E-03 0.162E-02
RMM: 17 -0.160366443422E+04 0.28808E-05 -0.57496E-06 1368 0.155E-03
1793 T= 1652. E= -.14734023E+04 F= -.16036644E+04 E0= -.16036560E+04 EK= 0.61296E+02 SP= 0.69E+02 SK= 0.45E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160255511057E+04 0.11093E+01 -0.16830E+00 2420 0.959E-01 0.716E-01
RMM: 2 -0.160276578595E+04 -0.21068E+00 -0.43296E-01 2896 0.344E-01 0.227E+00
RMM: 3 -0.160272834542E+04 0.37441E-01 -0.73266E-02 2622 0.151E-01 0.235E+00
RMM: 4 -0.160297694355E+04 -0.24860E+00 -0.64935E-02 2588 0.127E-01 0.250E+00
RMM: 5 -0.160281870495E+04 0.15824E+00 -0.36079E-02 2529 0.994E-02 0.322E+00
RMM: 6 -0.160260583438E+04 0.21287E+00 -0.22159E-02 2538 0.842E-02 0.670E-01
RMM: 7 -0.160260428041E+04 0.15540E-02 -0.71549E-03 2497 0.531E-02 0.422E-01
RMM: 8 -0.160262090699E+04 -0.16627E-01 -0.57549E-03 2594 0.371E-02 0.681E-01
RMM: 9 -0.160260263893E+04 0.18268E-01 -0.43040E-03 2599 0.344E-02 0.298E-01
RMM: 10 -0.160260236475E+04 0.27418E-03 -0.23517E-03 2543 0.277E-02 0.250E-01
RMM: 11 -0.160260185115E+04 0.51360E-03 -0.12500E-03 2501 0.212E-02 0.211E-01
RMM: 12 -0.160260050011E+04 0.13510E-02 -0.46853E-04 2436 0.144E-02 0.806E-02
RMM: 13 -0.160260043456E+04 0.65548E-04 -0.14037E-04 2320 0.799E-03 0.501E-02
RMM: 14 -0.160260040739E+04 0.27171E-04 -0.59082E-05 2011 0.466E-03 0.355E-02
RMM: 15 -0.160260039804E+04 0.93435E-05 -0.27080E-05 1598 0.310E-03
1794 T= 1633. E= -.14733608E+04 F= -.16026004E+04 E0= -.16025950E+04 EK= 0.60584E+02 SP= 0.69E+02 SK= 0.18E-01
Information: wavefunction orthogonal band 1207 0.8950
Information: wavefunction orthogonal band 1208 0.8546
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160126546889E+04 0.13349E+01 -0.16708E+00 2420 0.968E-01 0.732E-01
RMM: 2 -0.160132648220E+04 -0.61013E-01 -0.42600E-01 2938 0.341E-01 0.763E-01
RMM: 3 -0.160201369135E+04 -0.68721E+00 -0.89692E-02 2564 0.163E-01 0.477E+00
RMM: 4 -0.160166796488E+04 0.34573E+00 -0.54973E-02 2478 0.134E-01 0.293E+00
RMM: 5 -0.160142733283E+04 0.24063E+00 -0.25065E-02 2521 0.929E-02 0.224E+00
RMM: 6 -0.160131729834E+04 0.11003E+00 -0.15970E-02 2515 0.727E-02 0.618E-01
RMM: 7 -0.160131397221E+04 0.33261E-02 -0.72166E-03 2513 0.508E-02 0.452E-01
RMM: 8 -0.160131876925E+04 -0.47970E-02 -0.37362E-03 2504 0.343E-02 0.472E-01
RMM: 9 -0.160131507114E+04 0.36981E-02 -0.26566E-03 2545 0.271E-02 0.359E-01
RMM: 10 -0.160131110310E+04 0.39680E-02 -0.19272E-03 2560 0.252E-02 0.227E-01
RMM: 11 -0.160131060232E+04 0.50078E-03 -0.10168E-03 2480 0.204E-02 0.148E-01
RMM: 12 -0.160131016989E+04 0.43243E-03 -0.42434E-04 2441 0.136E-02 0.114E-01
RMM: 13 -0.160130998425E+04 0.18563E-03 -0.14157E-04 2314 0.820E-03 0.452E-02
RMM: 14 -0.160130996972E+04 0.14534E-04 -0.58314E-05 2010 0.469E-03 0.299E-02
RMM: 15 -0.160130996218E+04 0.75429E-05 -0.23666E-05 1557 0.293E-03
1795 T= 1604. E= -.14733245E+04 F= -.16013100E+04 E0= -.16013072E+04 EK= 0.59504E+02 SP= 0.68E+02 SK= 0.47E-02
Information: wavefunction orthogonal band 1210 0.8508
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160016950520E+04 0.11405E+01 -0.16690E+00 2420 0.962E-01 0.661E-01
RMM: 2 -0.160026375545E+04 -0.94250E-01 -0.43539E-01 2945 0.340E-01 0.135E+00
RMM: 3 -0.160044330471E+04 -0.17955E+00 -0.66288E-02 2606 0.145E-01 0.302E+00
RMM: 4 -0.160062631472E+04 -0.18301E+00 -0.47949E-02 2511 0.121E-01 0.370E+00
RMM: 5 -0.160028546229E+04 0.34085E+00 -0.25567E-02 2509 0.928E-02 0.139E+00
RMM: 6 -0.160022391103E+04 0.61551E-01 -0.11838E-02 2502 0.657E-02 0.553E-01
RMM: 7 -0.160021766671E+04 0.62443E-02 -0.42818E-03 2479 0.395E-02 0.433E-01
RMM: 8 -0.160021519352E+04 0.24732E-02 -0.21446E-03 2464 0.291E-02 0.251E-01
RMM: 9 -0.160021848800E+04 -0.32945E-02 -0.20863E-03 2566 0.263E-02 0.322E-01
RMM: 10 -0.160022022419E+04 -0.17362E-02 -0.21392E-03 2677 0.215E-02 0.368E-01
RMM: 11 -0.160021505487E+04 0.51693E-02 -0.12782E-03 2586 0.209E-02 0.184E-01
RMM: 12 -0.160021448856E+04 0.56631E-03 -0.45382E-04 2456 0.137E-02 0.720E-02
RMM: 13 -0.160021441370E+04 0.74868E-04 -0.11969E-04 2306 0.734E-03 0.390E-02
RMM: 14 -0.160021439463E+04 0.19063E-04 -0.48593E-05 1783 0.394E-03 0.234E-02
RMM: 15 -0.160021439327E+04 0.13591E-05 -0.15040E-05 1407 0.245E-03
1796 T= 1577. E= -.14733039E+04 F= -.16002144E+04 E0= -.16002137E+04 EK= 0.58499E+02 SP= 0.68E+02 SK= 0.34E-03
Information: wavefunction orthogonal band 1209 0.8880
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159948587493E+04 0.72852E+00 -0.16698E+00 2420 0.971E-01 0.741E-01
RMM: 2 -0.159961131467E+04 -0.12544E+00 -0.40905E-01 2900 0.337E-01 0.186E+00
RMM: 3 -0.159972334909E+04 -0.11203E+00 -0.69707E-02 2614 0.149E-01 0.281E+00
RMM: 4 -0.159962955738E+04 0.93792E-01 -0.41584E-02 2552 0.112E-01 0.186E+00
RMM: 5 -0.159954152537E+04 0.88032E-01 -0.15207E-02 2459 0.759E-02 0.629E-01
RMM: 6 -0.159961008153E+04 -0.68556E-01 -0.10092E-02 2542 0.506E-02 0.164E+00
RMM: 7 -0.159953146510E+04 0.78616E-01 -0.63502E-03 2551 0.433E-02 0.409E-01
RMM: 8 -0.159954720730E+04 -0.15742E-01 -0.58531E-03 2650 0.388E-02 0.599E-01
RMM: 9 -0.159953001874E+04 0.17189E-01 -0.39013E-03 2620 0.322E-02 0.321E-01
RMM: 10 -0.159952846453E+04 0.15542E-02 -0.18660E-03 2503 0.269E-02 0.196E-01
RMM: 11 -0.159952832870E+04 0.13583E-03 -0.79737E-04 2436 0.191E-02 0.165E-01
RMM: 12 -0.159952793268E+04 0.39602E-03 -0.29507E-04 2373 0.117E-02 0.765E-02
RMM: 13 -0.159952784913E+04 0.83542E-04 -0.98671E-05 2304 0.676E-03 0.382E-02
RMM: 14 -0.159952783834E+04 0.10797E-04 -0.36460E-05 1697 0.375E-03 0.283E-02
RMM: 15 -0.159952783153E+04 0.68066E-05 -0.16903E-05 1442 0.239E-03
1797 T= 1558. E= -.14733011E+04 F= -.15995278E+04 E0= -.15995278E+04 EK= 0.57811E+02 SP= 0.68E+02 SK= 0.36E-03
Information: wavefunction orthogonal band 1207 0.8713
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159916724917E+04 0.36059E+00 -0.15842E+00 2420 0.945E-01 0.744E-01
RMM: 2 -0.159928506153E+04 -0.11781E+00 -0.37497E-01 2892 0.329E-01 0.148E+00
RMM: 3 -0.159947105251E+04 -0.18599E+00 -0.72973E-02 2594 0.150E-01 0.313E+00
RMM: 4 -0.159995715538E+04 -0.48610E+00 -0.76140E-02 2601 0.133E-01 0.415E+00
RMM: 5 -0.159933816653E+04 0.61899E+00 -0.37774E-02 2526 0.108E-01 0.230E+00
RMM: 6 -0.159921147023E+04 0.12670E+00 -0.22083E-02 2540 0.843E-02 0.642E-01
RMM: 7 -0.159921297557E+04 -0.15053E-02 -0.94449E-03 2583 0.521E-02 0.506E-01
RMM: 8 -0.159921556248E+04 -0.25869E-02 -0.40242E-03 2476 0.362E-02 0.464E-01
RMM: 9 -0.159921040743E+04 0.51551E-02 -0.25703E-03 2506 0.277E-02 0.330E-01
RMM: 10 -0.159920686461E+04 0.35428E-02 -0.17251E-03 2504 0.254E-02 0.232E-01
RMM: 11 -0.159920677947E+04 0.85145E-04 -0.98178E-04 2476 0.203E-02 0.196E-01
RMM: 12 -0.159920616250E+04 0.61697E-03 -0.44222E-04 2431 0.142E-02 0.105E-01
RMM: 13 -0.159920602850E+04 0.13400E-03 -0.15616E-04 2318 0.851E-03 0.531E-02
RMM: 14 -0.159920599684E+04 0.31663E-04 -0.65516E-05 2098 0.495E-03 0.351E-02
RMM: 15 -0.159920598199E+04 0.14850E-04 -0.32231E-05 1650 0.332E-03 0.255E-02
RMM: 16 -0.159920597553E+04 0.64555E-05 -0.13423E-05 1388 0.229E-03
1798 T= 1548. E= -.14733083E+04 F= -.15992060E+04 E0= -.15992062E+04 EK= 0.57422E+02 SP= 0.68E+02 SK= 0.23E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159898404837E+04 0.22193E+00 -0.15680E+00 2420 0.929E-01 0.712E-01
RMM: 2 -0.159903783575E+04 -0.53787E-01 -0.37814E-01 2912 0.329E-01 0.673E-01
RMM: 3 -0.159977865600E+04 -0.74082E+00 -0.92767E-02 2559 0.163E-01 0.471E+00
RMM: 4 -0.159923836023E+04 0.54030E+00 -0.50622E-02 2467 0.134E-01 0.240E+00
RMM: 5 -0.159916847920E+04 0.69881E-01 -0.22894E-02 2532 0.890E-02 0.252E+00
RMM: 6 -0.159902849747E+04 0.13998E+00 -0.13798E-02 2506 0.673E-02 0.582E-01
RMM: 7 -0.159902680068E+04 0.16968E-02 -0.54518E-03 2476 0.467E-02 0.491E-01
RMM: 8 -0.159902641565E+04 0.38502E-03 -0.26305E-03 2468 0.318E-02 0.324E-01
RMM: 9 -0.159903293859E+04 -0.65229E-02 -0.29707E-03 2636 0.260E-02 0.427E-01
RMM: 10 -0.159902517601E+04 0.77626E-02 -0.23025E-03 2631 0.256E-02 0.223E-01
RMM: 11 -0.159902443161E+04 0.74440E-03 -0.11773E-03 2515 0.211E-02 0.161E-01
RMM: 12 -0.159902406861E+04 0.36301E-03 -0.47226E-04 2449 0.141E-02 0.111E-01
RMM: 13 -0.159902379790E+04 0.27071E-03 -0.15521E-04 2318 0.839E-03 0.486E-02
RMM: 14 -0.159902376266E+04 0.35236E-04 -0.52753E-05 1959 0.463E-03 0.326E-02
RMM: 15 -0.159902375184E+04 0.10824E-04 -0.25742E-05 1567 0.304E-03 0.186E-02
RMM: 16 -0.159902374941E+04 0.24313E-05 -0.10707E-05 1373 0.209E-03
1799 T= 1540. E= -.14733174E+04 F= -.15990237E+04 E0= -.15990250E+04 EK= 0.57126E+02 SP= 0.69E+02 SK= 0.52E-02
Information: wavefunction orthogonal band 1209 0.8830
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159877989993E+04 0.24385E+00 -0.16379E+00 2420 0.952E-01 0.759E-01
RMM: 2 -0.159884077965E+04 -0.60880E-01 -0.38460E-01 2889 0.335E-01 0.105E+00
RMM: 3 -0.159938998925E+04 -0.54921E+00 -0.84919E-02 2581 0.159E-01 0.469E+00
RMM: 4 -0.159916567462E+04 0.22431E+00 -0.43421E-02 2476 0.122E-01 0.318E+00
RMM: 5 -0.159883512653E+04 0.33055E+00 -0.19416E-02 2494 0.856E-02 0.783E-01
RMM: 6 -0.159883683735E+04 -0.17108E-02 -0.12332E-02 2584 0.600E-02 0.599E-01
RMM: 7 -0.159883055108E+04 0.62863E-02 -0.51978E-03 2472 0.397E-02 0.568E-01
RMM: 8 -0.159882367725E+04 0.68738E-02 -0.34473E-03 2522 0.340E-02 0.325E-01
RMM: 9 -0.159883036309E+04 -0.66858E-02 -0.29009E-03 2591 0.274E-02 0.448E-01
RMM: 10 -0.159882160754E+04 0.87556E-02 -0.22845E-03 2597 0.266E-02 0.277E-01
RMM: 11 -0.159882081282E+04 0.79472E-03 -0.10498E-03 2480 0.212E-02 0.176E-01
RMM: 12 -0.159882049892E+04 0.31390E-03 -0.42076E-04 2419 0.141E-02 0.109E-01
RMM: 13 -0.159882036551E+04 0.13341E-03 -0.13540E-04 2305 0.790E-03 0.531E-02
RMM: 14 -0.159882034083E+04 0.24680E-04 -0.49181E-05 1911 0.452E-03 0.276E-02
RMM: 15 -0.159882033747E+04 0.33586E-05 -0.23177E-05 1541 0.284E-03
1800 T= 1531. E= -.14733089E+04 F= -.15988203E+04 E0= -.15988237E+04 EK= 0.56789E+02 SP= 0.69E+02 SK= 0.85E-02
Information: wavefunction orthogonal band 1207 0.8984
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159862482210E+04 0.19552E+00 -0.15635E+00 2420 0.935E-01 0.682E-01
RMM: 2 -0.159870991611E+04 -0.85094E-01 -0.37470E-01 2897 0.331E-01 0.114E+00
RMM: 3 -0.159892528417E+04 -0.21537E+00 -0.73165E-02 2592 0.150E-01 0.284E+00
RMM: 4 -0.159877113507E+04 0.15415E+00 -0.37581E-02 2474 0.115E-01 0.168E+00
RMM: 5 -0.159867498680E+04 0.96148E-01 -0.14527E-02 2463 0.761E-02 0.815E-01
RMM: 6 -0.159873858040E+04 -0.63594E-01 -0.94072E-03 2639 0.458E-02 0.168E+00
RMM: 7 -0.159866686880E+04 0.71712E-01 -0.51487E-03 2503 0.420E-02 0.434E-01
RMM: 8 -0.159867116712E+04 -0.42983E-02 -0.36534E-03 2550 0.344E-02 0.427E-01
RMM: 9 -0.159866846870E+04 0.26984E-02 -0.26625E-03 2581 0.266E-02 0.351E-01
RMM: 10 -0.159866406399E+04 0.44047E-02 -0.13835E-03 2499 0.236E-02 0.174E-01
RMM: 11 -0.159866404343E+04 0.20556E-04 -0.74987E-04 2464 0.181E-02 0.160E-01
RMM: 12 -0.159866378472E+04 0.25872E-03 -0.29312E-04 2384 0.118E-02 0.900E-02
RMM: 13 -0.159866369103E+04 0.93687E-04 -0.96803E-05 2293 0.670E-03 0.427E-02
RMM: 14 -0.159866367907E+04 0.11956E-04 -0.40662E-05 1754 0.374E-03 0.274E-02
RMM: 15 -0.159866367406E+04 0.50138E-05 -0.16770E-05 1437 0.248E-03
1801 T= 1522. E= -.14733006E+04 F= -.15986637E+04 E0= -.15986699E+04 EK= 0.56472E+02 SP= 0.69E+02 SK= 0.11E-01
Information: wavefunction orthogonal band 1209 0.8947
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159863665851E+04 0.27021E-01 -0.15089E+00 2420 0.912E-01 0.666E-01
RMM: 2 -0.159868201455E+04 -0.45356E-01 -0.36544E-01 2900 0.325E-01 0.496E-01
RMM: 3 -0.159932012437E+04 -0.63811E+00 -0.97362E-02 2628 0.157E-01 0.345E+00
RMM: 4 -0.159885094404E+04 0.46918E+00 -0.49618E-02 2477 0.125E-01 0.290E+00
RMM: 5 -0.159889287062E+04 -0.41927E-01 -0.32050E-02 2532 0.100E-01 0.266E+00
RMM: 6 -0.159868725565E+04 0.20561E+00 -0.12975E-02 2483 0.666E-02 0.824E-01
RMM: 7 -0.159868145086E+04 0.58048E-02 -0.85916E-03 2562 0.517E-02 0.426E-01
RMM: 8 -0.159868934297E+04 -0.78921E-02 -0.58130E-03 2584 0.377E-02 0.606E-01
RMM: 9 -0.159867605029E+04 0.13293E-01 -0.28064E-03 2513 0.299E-02 0.246E-01
RMM: 10 -0.159867552951E+04 0.52078E-03 -0.13495E-03 2470 0.236E-02 0.236E-01
RMM: 11 -0.159867538204E+04 0.14747E-03 -0.99641E-04 2511 0.200E-02 0.193E-01
RMM: 12 -0.159867496639E+04 0.41565E-03 -0.46043E-04 2430 0.147E-02 0.836E-02
RMM: 13 -0.159867487732E+04 0.89067E-04 -0.15041E-04 2316 0.831E-03 0.539E-02
RMM: 14 -0.159867485552E+04 0.21803E-04 -0.59175E-05 1999 0.463E-03 0.317E-02
RMM: 15 -0.159867484136E+04 0.14158E-04 -0.24166E-05 1570 0.293E-03 0.219E-02
RMM: 16 -0.159867483580E+04 0.55552E-05 -0.10645E-05 1373 0.204E-03
1802 T= 1518. E= -.14732965E+04 F= -.15986748E+04 E0= -.15986855E+04 EK= 0.56298E+02 SP= 0.69E+02 SK= 0.14E-01
Information: wavefunction orthogonal band 1210 0.8850
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159889089433E+04 -0.21605E+00 -0.14968E+00 2420 0.895E-01 0.661E-01
RMM: 2 -0.159903018731E+04 -0.13929E+00 -0.38245E-01 2902 0.325E-01 0.198E+00
RMM: 3 -0.159902618231E+04 0.40050E-02 -0.61824E-02 2606 0.140E-01 0.199E+00
RMM: 4 -0.159911393918E+04 -0.87757E-01 -0.38428E-02 2637 0.987E-02 0.158E+00
RMM: 5 -0.159900065151E+04 0.11329E+00 -0.16492E-02 2488 0.699E-02 0.182E+00
RMM: 6 -0.159893520527E+04 0.65446E-01 -0.11536E-02 2543 0.590E-02 0.527E-01
RMM: 7 -0.159893391567E+04 0.12896E-02 -0.52833E-03 2535 0.419E-02 0.416E-01
RMM: 8 -0.159894726459E+04 -0.13349E-01 -0.53084E-03 2632 0.368E-02 0.611E-01
RMM: 9 -0.159893178244E+04 0.15482E-01 -0.33512E-03 2584 0.314E-02 0.287E-01
RMM: 10 -0.159893038801E+04 0.13944E-02 -0.17458E-03 2494 0.267E-02 0.187E-01
RMM: 11 -0.159893013839E+04 0.24962E-03 -0.74690E-04 2437 0.183E-02 0.152E-01
RMM: 12 -0.159892987488E+04 0.26351E-03 -0.25451E-04 2368 0.110E-02 0.746E-02
RMM: 13 -0.159892982282E+04 0.52057E-04 -0.94013E-05 2289 0.628E-03 0.431E-02
RMM: 14 -0.159892981058E+04 0.12239E-04 -0.36115E-05 1698 0.376E-03 0.244E-02
RMM: 15 -0.159892980319E+04 0.73902E-05 -0.18216E-05 1458 0.249E-03
1803 T= 1519. E= -.14732981E+04 F= -.15989298E+04 E0= -.15989460E+04 EK= 0.56346E+02 SP= 0.69E+02 SK= 0.16E-01
Information: wavefunction orthogonal band 1204 0.8959
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159937125526E+04 -0.44144E+00 -0.14789E+00 2421 0.886E-01 0.667E-01
RMM: 2 -0.159949294388E+04 -0.12169E+00 -0.37378E-01 2905 0.322E-01 0.179E+00
RMM: 3 -0.159953239184E+04 -0.39448E-01 -0.63021E-02 2593 0.141E-01 0.221E+00
RMM: 4 -0.159969596708E+04 -0.16358E+00 -0.37411E-02 2556 0.105E-01 0.273E+00
RMM: 5 -0.159942382433E+04 0.27214E+00 -0.15005E-02 2469 0.725E-02 0.863E-01
RMM: 6 -0.159941977671E+04 0.40476E-02 -0.10301E-02 2561 0.555E-02 0.551E-01
RMM: 7 -0.159941259952E+04 0.71772E-02 -0.42175E-03 2488 0.372E-02 0.405E-01
RMM: 8 -0.159942053549E+04 -0.79360E-02 -0.42026E-03 2615 0.321E-02 0.471E-01
RMM: 9 -0.159941270365E+04 0.78318E-02 -0.30231E-03 2613 0.282E-02 0.357E-01
RMM: 10 -0.159940980705E+04 0.28966E-02 -0.22301E-03 2606 0.271E-02 0.207E-01
RMM: 11 -0.159940912248E+04 0.68457E-03 -0.91707E-04 2474 0.193E-02 0.158E-01
RMM: 12 -0.159940886318E+04 0.25931E-03 -0.32266E-04 2402 0.123E-02 0.885E-02
RMM: 13 -0.159940877439E+04 0.88790E-04 -0.10534E-04 2305 0.683E-03 0.460E-02
RMM: 14 -0.159940875369E+04 0.20700E-04 -0.38218E-05 1740 0.396E-03 0.262E-02
RMM: 15 -0.159940874525E+04 0.84314E-05 -0.17587E-05 1428 0.265E-03
1804 T= 1525. E= -.14733147E+04 F= -.15994087E+04 E0= -.15994280E+04 EK= 0.56585E+02 SP= 0.69E+02 SK= 0.20E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159994818025E+04 -0.53943E+00 -0.14905E+00 2421 0.877E-01 0.650E-01
RMM: 2 -0.160000447951E+04 -0.56299E-01 -0.37924E-01 2914 0.323E-01 0.101E+00
RMM: 3 -0.160037340015E+04 -0.36892E+00 -0.75392E-02 2539 0.155E-01 0.379E+00
RMM: 4 -0.160012760282E+04 0.24580E+00 -0.43420E-02 2556 0.113E-01 0.193E+00
RMM: 5 -0.160011885654E+04 0.87463E-02 -0.20034E-02 2506 0.806E-02 0.213E+00
RMM: 6 -0.160000444883E+04 0.11441E+00 -0.13209E-02 2526 0.628E-02 0.683E-01
RMM: 7 -0.159998799050E+04 0.16458E-01 -0.48166E-03 2456 0.441E-02 0.365E-01
RMM: 8 -0.159999444700E+04 -0.64565E-02 -0.35188E-03 2578 0.318E-02 0.426E-01
RMM: 9 -0.159999100447E+04 0.34425E-02 -0.25229E-03 2574 0.257E-02 0.331E-01
RMM: 10 -0.159998818062E+04 0.28239E-02 -0.19536E-03 2594 0.252E-02 0.231E-01
RMM: 11 -0.159998753017E+04 0.65044E-03 -0.10669E-03 2518 0.205E-02 0.174E-01
RMM: 12 -0.159998696013E+04 0.57004E-03 -0.42081E-04 2447 0.133E-02 0.917E-02
RMM: 13 -0.159998683989E+04 0.12025E-03 -0.12792E-04 2318 0.776E-03 0.438E-02
RMM: 14 -0.159998684173E+04 -0.18410E-05 -0.50001E-05 1902 0.427E-03
1805 T= 1534. E= -.14733289E+04 F= -.15999868E+04 E0= -.16000039E+04 EK= 0.56900E+02 SP= 0.70E+02 SK= 0.24E-01
Information: wavefunction orthogonal band 1210 0.8853
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160048221721E+04 -0.49538E+00 -0.15092E+00 2420 0.873E-01 0.641E-01
RMM: 2 -0.160055061542E+04 -0.68398E-01 -0.39717E-01 2908 0.329E-01 0.674E-01
RMM: 3 -0.160095901434E+04 -0.40840E+00 -0.84456E-02 2623 0.150E-01 0.329E+00
RMM: 4 -0.160064164341E+04 0.31737E+00 -0.46044E-02 2477 0.120E-01 0.226E+00
RMM: 5 -0.160063934218E+04 0.23012E-02 -0.26275E-02 2504 0.959E-02 0.196E+00
RMM: 6 -0.160055877532E+04 0.80567E-01 -0.11208E-02 2518 0.585E-02 0.119E+00
RMM: 7 -0.160052505715E+04 0.33718E-01 -0.65362E-03 2500 0.482E-02 0.321E-01
RMM: 8 -0.160054064912E+04 -0.15592E-01 -0.62683E-03 2619 0.376E-02 0.589E-01
RMM: 9 -0.160052422636E+04 0.16423E-01 -0.31186E-03 2541 0.298E-02 0.255E-01
RMM: 10 -0.160052398878E+04 0.23758E-03 -0.15155E-03 2500 0.237E-02 0.238E-01
RMM: 11 -0.160052357014E+04 0.41864E-03 -0.10758E-03 2519 0.200E-02 0.198E-01
RMM: 12 -0.160052298139E+04 0.58875E-03 -0.41983E-04 2427 0.141E-02 0.676E-02
RMM: 13 -0.160052291426E+04 0.67124E-04 -0.11671E-04 2322 0.740E-03 0.409E-02
RMM: 14 -0.160052290092E+04 0.13340E-04 -0.45976E-05 1799 0.394E-03 0.328E-02
RMM: 15 -0.160052289271E+04 0.82159E-05 -0.18177E-05 1469 0.264E-03
1806 T= 1541. E= -.14733335E+04 F= -.16005229E+04 E0= -.16005340E+04 EK= 0.57151E+02 SP= 0.70E+02 SK= 0.31E-01
Information: wavefunction orthogonal band 1204 0.8974
Information: wavefunction orthogonal band 1206 0.8921
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160095103725E+04 -0.42814E+00 -0.15694E+00 2421 0.895E-01 0.650E-01
RMM: 2 -0.160099628300E+04 -0.45246E-01 -0.39508E-01 2882 0.336E-01 0.720E-01
RMM: 3 -0.160152931610E+04 -0.53303E+00 -0.87833E-02 2527 0.166E-01 0.468E+00
RMM: 4 -0.160111781099E+04 0.41151E+00 -0.44692E-02 2482 0.121E-01 0.165E+00
RMM: 5 -0.160112361975E+04 -0.58088E-02 -0.21605E-02 2538 0.846E-02 0.223E+00
RMM: 6 -0.160102195035E+04 0.10167E+00 -0.12838E-02 2520 0.615E-02 0.891E-01
RMM: 7 -0.160099467539E+04 0.27275E-01 -0.60230E-03 2471 0.488E-02 0.364E-01
RMM: 8 -0.160099376957E+04 0.90582E-03 -0.24017E-03 2444 0.310E-02 0.299E-01
RMM: 9 -0.160099299102E+04 0.77855E-03 -0.13836E-03 2442 0.244E-02 0.222E-01
RMM: 10 -0.160099328912E+04 -0.29810E-03 -0.12419E-03 2545 0.214E-02 0.204E-01
RMM: 11 -0.160099470186E+04 -0.14127E-02 -0.10013E-03 2575 0.177E-02 0.197E-01
RMM: 12 -0.160099334018E+04 0.13617E-02 -0.57595E-04 2542 0.126E-02 0.146E-01
RMM: 13 -0.160099256530E+04 0.77488E-03 -0.18853E-04 2340 0.880E-03 0.565E-02
RMM: 14 -0.160099253085E+04 0.34445E-04 -0.58980E-05 1995 0.484E-03 0.256E-02
RMM: 15 -0.160099252969E+04 0.11602E-05 -0.24352E-05 1568 0.281E-03
1807 T= 1545. E= -.14733200E+04 F= -.16009925E+04 E0= -.16009967E+04 EK= 0.57314E+02 SP= 0.70E+02 SK= 0.40E-01
Information: wavefunction orthogonal band 1208 0.8915
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160153261673E+04 -0.54009E+00 -0.16123E+00 2420 0.910E-01 0.644E-01
RMM: 2 -0.160170592278E+04 -0.17331E+00 -0.41709E-01 2894 0.343E-01 0.213E+00
RMM: 3 -0.160163558172E+04 0.70341E-01 -0.65091E-02 2643 0.143E-01 0.167E+00
RMM: 4 -0.160166782293E+04 -0.32241E-01 -0.40280E-02 2551 0.110E-01 0.166E+00
RMM: 5 -0.160158320745E+04 0.84615E-01 -0.16421E-02 2464 0.782E-02 0.776E-01
RMM: 6 -0.160163381279E+04 -0.50605E-01 -0.93010E-03 2616 0.474E-02 0.129E+00
RMM: 7 -0.160158069941E+04 0.53113E-01 -0.52487E-03 2508 0.404E-02 0.459E-01
RMM: 8 -0.160159536170E+04 -0.14662E-01 -0.55667E-03 2654 0.381E-02 0.638E-01
RMM: 9 -0.160157608271E+04 0.19279E-01 -0.32598E-03 2579 0.311E-02 0.251E-01
RMM: 10 -0.160157542303E+04 0.65968E-03 -0.15013E-03 2474 0.250E-02 0.193E-01
RMM: 11 -0.160157523437E+04 0.18866E-03 -0.65075E-04 2434 0.168E-02 0.148E-01
RMM: 12 -0.160157492419E+04 0.31018E-03 -0.24255E-04 2345 0.105E-02 0.693E-02
RMM: 13 -0.160157487579E+04 0.48397E-04 -0.87727E-05 2298 0.604E-03 0.375E-02
RMM: 14 -0.160157487075E+04 0.50431E-05 -0.34897E-05 1681 0.344E-03
1808 T= 1551. E= -.14733108E+04 F= -.16015749E+04 E0= -.16015711E+04 EK= 0.57542E+02 SP= 0.71E+02 SK= 0.51E-01
Information: wavefunction orthogonal band 1209 0.8913
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160239540768E+04 -0.82053E+00 -0.14875E+00 2421 0.865E-01 0.604E-01
RMM: 2 -0.160259528992E+04 -0.19988E+00 -0.41765E-01 2904 0.330E-01 0.224E+00
RMM: 3 -0.160248669560E+04 0.10859E+00 -0.61281E-02 2603 0.140E-01 0.155E+00
RMM: 4 -0.160268671349E+04 -0.20002E+00 -0.47924E-02 2556 0.113E-01 0.284E+00
RMM: 5 -0.160262517823E+04 0.61535E-01 -0.31082E-02 2545 0.923E-02 0.213E+00
RMM: 6 -0.160244072844E+04 0.18445E+00 -0.13882E-02 2490 0.706E-02 0.478E-01
RMM: 7 -0.160244320441E+04 -0.24760E-02 -0.62643E-03 2554 0.447E-02 0.415E-01
RMM: 8 -0.160245408632E+04 -0.10882E-01 -0.57104E-03 2612 0.364E-02 0.618E-01
RMM: 9 -0.160243847662E+04 0.15610E-01 -0.32101E-03 2553 0.307E-02 0.246E-01
RMM: 10 -0.160243748862E+04 0.98800E-03 -0.13478E-03 2458 0.238E-02 0.163E-01
RMM: 11 -0.160243725866E+04 0.22996E-03 -0.60002E-04 2428 0.165E-02 0.118E-01
RMM: 12 -0.160243710757E+04 0.15108E-03 -0.22943E-04 2352 0.103E-02 0.696E-02
RMM: 13 -0.160243705211E+04 0.55464E-04 -0.74968E-05 2198 0.557E-03 0.384E-02
RMM: 14 -0.160243703789E+04 0.14215E-04 -0.33369E-05 1664 0.342E-03 0.211E-02
RMM: 15 -0.160243703424E+04 0.36542E-05 -0.13691E-05 1388 0.230E-03
1809 T= 1563. E= -.14733205E+04 F= -.16024370E+04 E0= -.16024246E+04 EK= 0.57980E+02 SP= 0.71E+02 SK= 0.67E-01
Information: wavefunction orthogonal band 1202 0.8932
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160349143164E+04 -0.10544E+01 -0.14385E+00 2421 0.847E-01 0.587E-01
RMM: 2 -0.160359819611E+04 -0.10676E+00 -0.41176E-01 2914 0.323E-01 0.135E+00
RMM: 3 -0.160366025764E+04 -0.62062E-01 -0.58239E-02 2641 0.135E-01 0.232E+00
RMM: 4 -0.160368215765E+04 -0.21900E-01 -0.42490E-02 2535 0.108E-01 0.188E+00
RMM: 5 -0.160377143812E+04 -0.89280E-01 -0.28445E-02 2552 0.878E-02 0.263E+00
RMM: 6 -0.160354124630E+04 0.23019E+00 -0.14759E-02 2516 0.696E-02 0.680E-01
RMM: 7 -0.160353660596E+04 0.46403E-02 -0.59667E-03 2511 0.472E-02 0.349E-01
RMM: 8 -0.160354873699E+04 -0.12131E-01 -0.48990E-03 2571 0.334E-02 0.603E-01
RMM: 9 -0.160353384429E+04 0.14893E-01 -0.27583E-03 2539 0.293E-02 0.199E-01
RMM: 10 -0.160353384529E+04 -0.99531E-06 -0.13617E-03 2494 0.225E-02 0.196E-01
RMM: 11 -0.160353351626E+04 0.32903E-03 -0.82850E-04 2490 0.179E-02 0.174E-01
RMM: 12 -0.160353308029E+04 0.43596E-03 -0.33474E-04 2420 0.124E-02 0.722E-02
RMM: 13 -0.160353302204E+04 0.58256E-04 -0.11788E-04 2319 0.724E-03 0.362E-02
RMM: 14 -0.160353301187E+04 0.10163E-04 -0.42424E-05 1762 0.380E-03 0.254E-02
RMM: 15 -0.160353300324E+04 0.86342E-05 -0.19453E-05 1487 0.253E-03
1810 T= 1579. E= -.14733462E+04 F= -.16035330E+04 E0= -.16035141E+04 EK= 0.58571E+02 SP= 0.72E+02 SK= 0.88E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160459201264E+04 -0.10590E+01 -0.15110E+00 2422 0.868E-01 0.628E-01
RMM: 2 -0.160471930556E+04 -0.12729E+00 -0.42079E-01 2920 0.329E-01 0.178E+00
RMM: 3 -0.160473084290E+04 -0.11537E-01 -0.63908E-02 2613 0.142E-01 0.195E+00
RMM: 4 -0.160515513899E+04 -0.42430E+00 -0.49184E-02 2522 0.119E-01 0.440E+00
RMM: 5 -0.160466102243E+04 0.49412E+00 -0.24208E-02 2487 0.920E-02 0.840E-01
RMM: 6 -0.160464983386E+04 0.11189E-01 -0.10379E-02 2517 0.616E-02 0.550E-01
RMM: 7 -0.160464074104E+04 0.90928E-02 -0.49041E-03 2554 0.372E-02 0.441E-01
RMM: 8 -0.160464375421E+04 -0.30132E-02 -0.30817E-03 2515 0.315E-02 0.442E-01
RMM: 9 -0.160464133313E+04 0.24211E-02 -0.27712E-03 2616 0.263E-02 0.340E-01
RMM: 10 -0.160463664630E+04 0.46868E-02 -0.15634E-03 2534 0.232E-02 0.196E-01
RMM: 11 -0.160463642042E+04 0.22589E-03 -0.74970E-04 2467 0.177E-02 0.178E-01
RMM: 12 -0.160463605468E+04 0.36573E-03 -0.31991E-04 2413 0.122E-02 0.773E-02
RMM: 13 -0.160463598959E+04 0.65088E-04 -0.10198E-04 2300 0.682E-03 0.413E-02
RMM: 14 -0.160463597196E+04 0.17634E-04 -0.35138E-05 1683 0.367E-03 0.201E-02
RMM: 15 -0.160463596865E+04 0.33089E-05 -0.14217E-05 1398 0.228E-03
1811 T= 1593. E= -.14733611E+04 F= -.16046360E+04 E0= -.16046150E+04 EK= 0.59100E+02 SP= 0.72E+02 SK= 0.12E+00
Information: wavefunction orthogonal band 1209 0.8218
Information: wavefunction orthogonal band 1210 0.8736
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160552699264E+04 -0.89102E+00 -0.14955E+00 2420 0.870E-01 0.632E-01
RMM: 2 -0.160593381357E+04 -0.40682E+00 -0.41764E-01 2899 0.332E-01 0.351E+00
RMM: 3 -0.160559894586E+04 0.33487E+00 -0.71882E-02 2571 0.152E-01 0.130E+00
RMM: 4 -0.160603995586E+04 -0.44101E+00 -0.65207E-02 2621 0.124E-01 0.303E+00
RMM: 5 -0.160571482679E+04 0.32513E+00 -0.35424E-02 2530 0.990E-02 0.253E+00
RMM: 6 -0.160557296731E+04 0.14186E+00 -0.18369E-02 2521 0.779E-02 0.463E-01
RMM: 7 -0.160558109905E+04 -0.81317E-02 -0.70132E-03 2570 0.461E-02 0.550E-01
RMM: 8 -0.160557603592E+04 0.50631E-02 -0.42480E-03 2531 0.338E-02 0.474E-01
RMM: 9 -0.160557035020E+04 0.56857E-02 -0.19761E-03 2472 0.277E-02 0.213E-01
RMM: 10 -0.160557029185E+04 0.58354E-04 -0.12248E-03 2480 0.221E-02 0.192E-01
RMM: 11 -0.160557006926E+04 0.22260E-03 -0.64477E-04 2458 0.166E-02 0.180E-01
RMM: 12 -0.160556962292E+04 0.44634E-03 -0.27625E-04 2390 0.113E-02 0.758E-02
RMM: 13 -0.160556957079E+04 0.52124E-04 -0.99300E-05 2300 0.658E-03 0.343E-02
RMM: 14 -0.160556956467E+04 0.61206E-05 -0.40694E-05 1710 0.369E-03
1812 T= 1600. E= -.14733719E+04 F= -.16055696E+04 E0= -.16055510E+04 EK= 0.59369E+02 SP= 0.73E+02 SK= 0.16E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160622360113E+04 -0.65403E+00 -0.14574E+00 2420 0.862E-01 0.654E-01
RMM: 2 -0.160653956332E+04 -0.31596E+00 -0.39853E-01 2895 0.326E-01 0.289E+00
RMM: 3 -0.160630503173E+04 0.23453E+00 -0.66001E-02 2584 0.145E-01 0.150E+00
RMM: 4 -0.160671298290E+04 -0.40795E+00 -0.63788E-02 2554 0.127E-01 0.340E+00
RMM: 5 -0.160647750551E+04 0.23548E+00 -0.40874E-02 2554 0.105E-01 0.255E+00
RMM: 6 -0.160627163462E+04 0.20587E+00 -0.18858E-02 2510 0.809E-02 0.515E-01
RMM: 7 -0.160627983096E+04 -0.81963E-02 -0.92764E-03 2596 0.478E-02 0.575E-01
RMM: 8 -0.160627213853E+04 0.76924E-02 -0.45659E-03 2492 0.358E-02 0.506E-01
RMM: 9 -0.160626501978E+04 0.71188E-02 -0.20649E-03 2457 0.293E-02 0.212E-01
RMM: 10 -0.160626481692E+04 0.20286E-03 -0.11857E-03 2456 0.228E-02 0.175E-01
RMM: 11 -0.160626480238E+04 0.14542E-04 -0.67723E-04 2466 0.167E-02 0.154E-01
RMM: 12 -0.160626442140E+04 0.38098E-03 -0.25480E-04 2375 0.107E-02 0.762E-02
RMM: 13 -0.160626430612E+04 0.11528E-03 -0.98209E-05 2323 0.608E-03 0.434E-02
RMM: 14 -0.160626429361E+04 0.12505E-04 -0.38451E-05 1690 0.356E-03 0.272E-02
RMM: 15 -0.160626428708E+04 0.65315E-05 -0.14751E-05 1405 0.241E-03
1813 T= 1599. E= -.14733671E+04 F= -.16062643E+04 E0= -.16062517E+04 EK= 0.59316E+02 SP= 0.73E+02 SK= 0.21E+00
Information: wavefunction orthogonal band 1208 0.8994
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160675925016E+04 -0.49496E+00 -0.14671E+00 2420 0.864E-01 0.663E-01
RMM: 2 -0.160691792208E+04 -0.15867E+00 -0.40411E-01 2921 0.325E-01 0.209E+00
RMM: 3 -0.160689612274E+04 0.21799E-01 -0.61019E-02 2606 0.140E-01 0.204E+00
RMM: 4 -0.160694776276E+04 -0.51640E-01 -0.36140E-02 2556 0.104E-01 0.160E+00
RMM: 5 -0.160692863789E+04 0.19125E-01 -0.18048E-02 2510 0.729E-02 0.194E+00
RMM: 6 -0.160680431713E+04 0.12432E+00 -0.97470E-03 2503 0.559E-02 0.500E-01
RMM: 7 -0.160680716008E+04 -0.28430E-02 -0.54109E-03 2556 0.412E-02 0.447E-01
RMM: 8 -0.160681229070E+04 -0.51306E-02 -0.41909E-03 2595 0.318E-02 0.537E-01
RMM: 9 -0.160680145048E+04 0.10840E-01 -0.21417E-03 2518 0.263E-02 0.197E-01
RMM: 10 -0.160680155589E+04 -0.10541E-03 -0.12529E-03 2508 0.214E-02 0.170E-01
RMM: 11 -0.160680081765E+04 0.73824E-03 -0.62649E-04 2464 0.161E-02 0.112E-01
RMM: 12 -0.160680068450E+04 0.13316E-03 -0.22695E-04 2392 0.103E-02 0.837E-02
RMM: 13 -0.160680062049E+04 0.64011E-04 -0.86652E-05 2285 0.606E-03 0.454E-02
RMM: 14 -0.160680059772E+04 0.22761E-04 -0.33871E-05 1660 0.356E-03 0.263E-02
RMM: 15 -0.160680059295E+04 0.47724E-05 -0.13400E-05 1384 0.230E-03
1814 T= 1590. E= -.14733695E+04 F= -.16068006E+04 E0= -.16067961E+04 EK= 0.59003E+02 SP= 0.74E+02 SK= 0.26E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160718743739E+04 -0.38684E+00 -0.15042E+00 2420 0.862E-01 0.666E-01
RMM: 2 -0.160794088475E+04 -0.75345E+00 -0.46940E-01 2905 0.339E-01 0.505E+00
RMM: 3 -0.160725337400E+04 0.68751E+00 -0.87559E-02 2520 0.170E-01 0.116E+00
RMM: 4 -0.160786216470E+04 -0.60879E+00 -0.84249E-02 2606 0.140E-01 0.367E+00
RMM: 5 -0.160735714952E+04 0.50502E+00 -0.40797E-02 2514 0.107E-01 0.192E+00
RMM: 6 -0.160723866246E+04 0.11849E+00 -0.18566E-02 2509 0.778E-02 0.541E-01
RMM: 7 -0.160724485382E+04 -0.61914E-02 -0.73979E-03 2573 0.455E-02 0.560E-01
RMM: 8 -0.160723655635E+04 0.82975E-02 -0.41518E-03 2521 0.339E-02 0.403E-01
RMM: 9 -0.160723342233E+04 0.31340E-02 -0.17681E-03 2463 0.266E-02 0.227E-01
RMM: 10 -0.160723297448E+04 0.44785E-03 -0.11852E-03 2509 0.207E-02 0.184E-01
RMM: 11 -0.160723293754E+04 0.36941E-04 -0.63618E-04 2463 0.165E-02 0.165E-01
RMM: 12 -0.160723261843E+04 0.31911E-03 -0.30631E-04 2418 0.117E-02 0.805E-02
RMM: 13 -0.160723253179E+04 0.86636E-04 -0.10780E-04 2311 0.701E-03 0.390E-02
RMM: 14 -0.160723251952E+04 0.12273E-04 -0.47139E-05 1780 0.400E-03 0.303E-02
RMM: 15 -0.160723250727E+04 0.12246E-04 -0.20890E-05 1495 0.279E-03 0.170E-02
RMM: 16 -0.160723250639E+04 0.88349E-06 -0.10868E-05 1375 0.200E-03
1815 T= 1577. E= -.14733699E+04 F= -.16072325E+04 E0= -.16072363E+04 EK= 0.58507E+02 SP= 0.75E+02 SK= 0.30E+00
Information: wavefunction orthogonal band 1208 0.8937
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160749128429E+04 -0.25878E+00 -0.14546E+00 2421 0.838E-01 0.632E-01
RMM: 2 -0.160779550787E+04 -0.30422E+00 -0.44902E-01 2929 0.327E-01 0.297E+00
RMM: 3 -0.160757315481E+04 0.22235E+00 -0.65885E-02 2569 0.147E-01 0.136E+00
RMM: 4 -0.160797173362E+04 -0.39858E+00 -0.62671E-02 2541 0.128E-01 0.367E+00
RMM: 5 -0.160764670549E+04 0.32503E+00 -0.31193E-02 2514 0.962E-02 0.141E+00
RMM: 6 -0.160754102574E+04 0.10568E+00 -0.11562E-02 2471 0.646E-02 0.417E-01
RMM: 7 -0.160754000692E+04 0.10188E-02 -0.63954E-03 2578 0.418E-02 0.354E-01
RMM: 8 -0.160754064823E+04 -0.64131E-03 -0.24212E-03 2450 0.294E-02 0.310E-01
RMM: 9 -0.160754398944E+04 -0.33412E-02 -0.22126E-03 2577 0.231E-02 0.362E-01
RMM: 10 -0.160753817850E+04 0.58109E-02 -0.15974E-03 2583 0.210E-02 0.205E-01
RMM: 11 -0.160753764081E+04 0.53769E-03 -0.63421E-04 2467 0.163E-02 0.157E-01
RMM: 12 -0.160753734885E+04 0.29195E-03 -0.27269E-04 2400 0.110E-02 0.719E-02
RMM: 13 -0.160753729086E+04 0.57989E-04 -0.10038E-04 2298 0.665E-03 0.464E-02
RMM: 14 -0.160753727393E+04 0.16931E-04 -0.37396E-05 1722 0.388E-03 0.266E-02
RMM: 15 -0.160753726679E+04 0.71438E-05 -0.18024E-05 1438 0.259E-03
1816 T= 1558. E= -.14733738E+04 F= -.16075373E+04 E0= -.16075469E+04 EK= 0.57815E+02 SP= 0.76E+02 SK= 0.35E+00
Information: wavefunction orthogonal band 1210 0.8703
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160756484753E+04 -0.27574E-01 -0.13597E+00 2421 0.815E-01 0.611E-01
RMM: 2 -0.160762710898E+04 -0.62261E-01 -0.39297E-01 2947 0.312E-01 0.103E+00
RMM: 3 -0.160789176896E+04 -0.26466E+00 -0.59667E-02 2581 0.138E-01 0.334E+00
RMM: 4 -0.160762566046E+04 0.26611E+00 -0.20418E-02 2499 0.881E-02 0.735E-01
RMM: 5 -0.160765813078E+04 -0.32470E-01 -0.10341E-02 2606 0.558E-02 0.132E+00
RMM: 6 -0.160761475083E+04 0.43380E-01 -0.55142E-03 2485 0.416E-02 0.450E-01
RMM: 7 -0.160760988862E+04 0.48622E-02 -0.32732E-03 2522 0.321E-02 0.395E-01
RMM: 8 -0.160760807503E+04 0.18136E-02 -0.15673E-03 2466 0.244E-02 0.234E-01
RMM: 9 -0.160761343971E+04 -0.53647E-02 -0.20367E-03 2673 0.210E-02 0.392E-01
RMM: 10 -0.160760703132E+04 0.64084E-02 -0.13484E-03 2619 0.199E-02 0.163E-01
RMM: 11 -0.160760680723E+04 0.22409E-03 -0.67237E-04 2520 0.159E-02 0.117E-01
RMM: 12 -0.160760658320E+04 0.22402E-03 -0.25601E-04 2408 0.105E-02 0.616E-02
RMM: 13 -0.160760652027E+04 0.62936E-04 -0.81480E-05 2241 0.581E-03 0.425E-02
RMM: 14 -0.160760649521E+04 0.25056E-04 -0.26876E-05 1636 0.339E-03 0.262E-02
RMM: 15 -0.160760649051E+04 0.47038E-05 -0.11415E-05 1375 0.215E-03
1817 T= 1532. E= -.14733778E+04 F= -.16076065E+04 E0= -.16076178E+04 EK= 0.56847E+02 SP= 0.77E+02 SK= 0.38E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160731402852E+04 0.29247E+00 -0.13749E+00 2421 0.813E-01 0.598E-01
RMM: 2 -0.160736549440E+04 -0.51466E-01 -0.38828E-01 2952 0.313E-01 0.785E-01
RMM: 3 -0.160777960672E+04 -0.41411E+00 -0.67379E-02 2595 0.142E-01 0.403E+00
RMM: 4 -0.160740314592E+04 0.37646E+00 -0.31106E-02 2465 0.107E-01 0.163E+00
RMM: 5 -0.160738741154E+04 0.15734E-01 -0.13213E-02 2480 0.726E-02 0.112E+00
RMM: 6 -0.160738179755E+04 0.56140E-02 -0.71510E-03 2596 0.425E-02 0.687E-01
RMM: 7 -0.160735831455E+04 0.23483E-01 -0.36954E-03 2498 0.348E-02 0.379E-01
RMM: 8 -0.160736333291E+04 -0.50184E-02 -0.25745E-03 2540 0.280E-02 0.400E-01
RMM: 9 -0.160735738179E+04 0.59511E-02 -0.17270E-03 2566 0.217E-02 0.227E-01
RMM: 10 -0.160735652381E+04 0.85799E-03 -0.11451E-03 2554 0.194E-02 0.199E-01
RMM: 11 -0.160735577565E+04 0.74815E-03 -0.62620E-04 2489 0.163E-02 0.144E-01
RMM: 12 -0.160735556234E+04 0.21332E-03 -0.26036E-04 2391 0.109E-02 0.805E-02
RMM: 13 -0.160735549520E+04 0.67143E-04 -0.93254E-05 2291 0.639E-03 0.441E-02
RMM: 14 -0.160735547625E+04 0.18944E-04 -0.36648E-05 1690 0.361E-03 0.269E-02
RMM: 15 -0.160735546818E+04 0.80676E-05 -0.14180E-05 1382 0.237E-03
1818 T= 1498. E= -.14733755E+04 F= -.16073555E+04 E0= -.16073644E+04 EK= 0.55555E+02 SP= 0.78E+02 SK= 0.39E+00
Information: wavefunction orthogonal band 1203 0.8815
Information: wavefunction orthogonal band 1207 0.8977
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160673062628E+04 0.62485E+00 -0.12912E+00 2420 0.789E-01 0.562E-01
RMM: 2 -0.160677526603E+04 -0.44640E-01 -0.36677E-01 2951 0.305E-01 0.614E-01
RMM: 3 -0.160727114014E+04 -0.49587E+00 -0.67409E-02 2614 0.140E-01 0.433E+00
RMM: 4 -0.160682831630E+04 0.44282E+00 -0.28944E-02 2458 0.104E-01 0.122E+00
RMM: 5 -0.160685277872E+04 -0.24462E-01 -0.14555E-02 2543 0.681E-02 0.169E+00
RMM: 6 -0.160677558051E+04 0.77198E-01 -0.77884E-03 2504 0.493E-02 0.477E-01
RMM: 7 -0.160677392166E+04 0.16588E-02 -0.35404E-03 2507 0.351E-02 0.401E-01
RMM: 8 -0.160678049767E+04 -0.65760E-02 -0.29589E-03 2586 0.274E-02 0.483E-01
RMM: 9 -0.160677053342E+04 0.99642E-02 -0.18948E-03 2571 0.232E-02 0.234E-01
RMM: 10 -0.160677022619E+04 0.30723E-03 -0.94291E-04 2483 0.196E-02 0.199E-01
RMM: 11 -0.160676995380E+04 0.27239E-03 -0.62476E-04 2495 0.159E-02 0.185E-01
RMM: 12 -0.160676953320E+04 0.42060E-03 -0.27687E-04 2398 0.114E-02 0.706E-02
RMM: 13 -0.160676949817E+04 0.35030E-04 -0.98007E-05 2317 0.645E-03 0.404E-02
RMM: 14 -0.160676949155E+04 0.66214E-05 -0.40778E-05 1746 0.366E-03
1819 T= 1455. E= -.14733533E+04 F= -.16067695E+04 E0= -.16067737E+04 EK= 0.53977E+02 SP= 0.79E+02 SK= 0.37E+00
Information: wavefunction orthogonal band 1209 0.8965
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160592463143E+04 0.84487E+00 -0.12135E+00 2420 0.771E-01 0.547E-01
RMM: 2 -0.160597464970E+04 -0.50018E-01 -0.33331E-01 2930 0.298E-01 0.697E-01
RMM: 3 -0.160625867510E+04 -0.28403E+00 -0.57704E-02 2590 0.132E-01 0.316E+00
RMM: 4 -0.160614435374E+04 0.11432E+00 -0.37210E-02 2485 0.109E-01 0.282E+00
RMM: 5 -0.160611063002E+04 0.33724E-01 -0.22134E-02 2515 0.822E-02 0.189E+00
RMM: 6 -0.160596465653E+04 0.14597E+00 -0.10135E-02 2491 0.599E-02 0.489E-01
RMM: 7 -0.160596756112E+04 -0.29046E-02 -0.54633E-03 2567 0.400E-02 0.397E-01
RMM: 8 -0.160596696602E+04 0.59511E-03 -0.33970E-03 2542 0.292E-02 0.457E-01
RMM: 9 -0.160596043538E+04 0.65306E-02 -0.17104E-03 2492 0.249E-02 0.230E-01
RMM: 10 -0.160595987213E+04 0.56325E-03 -0.92846E-04 2472 0.197E-02 0.154E-01
RMM: 11 -0.160595983755E+04 0.34584E-04 -0.58513E-04 2465 0.158E-02 0.118E-01
RMM: 12 -0.160595963758E+04 0.19997E-03 -0.24250E-04 2385 0.108E-02 0.889E-02
RMM: 13 -0.160595955683E+04 0.80751E-04 -0.85698E-05 2274 0.612E-03 0.402E-02
RMM: 14 -0.160595954750E+04 0.93310E-05 -0.36840E-05 1687 0.350E-03
1820 T= 1408. E= -.14733351E+04 F= -.16059595E+04 E0= -.16059590E+04 EK= 0.52241E+02 SP= 0.80E+02 SK= 0.33E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160506824152E+04 0.89132E+00 -0.12501E+00 2420 0.779E-01 0.543E-01
RMM: 2 -0.160510204673E+04 -0.33805E-01 -0.34407E-01 2932 0.303E-01 0.388E-01
RMM: 3 -0.160523987087E+04 -0.13782E+00 -0.56286E-02 2618 0.134E-01 0.199E+00
RMM: 4 -0.160520594731E+04 0.33924E-01 -0.21390E-02 2508 0.824E-02 0.190E+00
RMM: 5 -0.160517004076E+04 0.35907E-01 -0.15306E-02 2575 0.647E-02 0.124E+00
RMM: 6 -0.160512325308E+04 0.46788E-01 -0.62283E-03 2491 0.443E-02 0.109E+00
RMM: 7 -0.160510563213E+04 0.17621E-01 -0.39382E-03 2511 0.374E-02 0.301E-01
RMM: 8 -0.160511255287E+04 -0.69207E-02 -0.28278E-03 2554 0.282E-02 0.472E-01
RMM: 9 -0.160510597893E+04 0.65739E-02 -0.18961E-03 2561 0.235E-02 0.264E-01
RMM: 10 -0.160510451590E+04 0.14630E-02 -0.88551E-04 2489 0.188E-02 0.185E-01
RMM: 11 -0.160510472192E+04 -0.20602E-03 -0.83085E-04 2560 0.171E-02 0.175E-01
RMM: 12 -0.160510411807E+04 0.60384E-03 -0.39936E-04 2471 0.131E-02 0.783E-02
RMM: 13 -0.160510402882E+04 0.89253E-04 -0.11647E-04 2306 0.726E-03 0.466E-02
RMM: 14 -0.160510398926E+04 0.39556E-04 -0.36936E-05 1711 0.375E-03 0.238E-02
RMM: 15 -0.160510398041E+04 0.88534E-05 -0.13253E-05 1378 0.230E-03
1821 T= 1363. E= -.14733077E+04 F= -.16051040E+04 E0= -.16051001E+04 EK= 0.50575E+02 SP= 0.81E+02 SK= 0.26E+00
Information: wavefunction orthogonal band 1210 0.8994
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160444543634E+04 0.65855E+00 -0.12609E+00 2424 0.777E-01 0.534E-01
RMM: 2 -0.160449324696E+04 -0.47811E-01 -0.34142E-01 2925 0.302E-01 0.875E-01
RMM: 3 -0.160471049999E+04 -0.21725E+00 -0.53756E-02 2588 0.131E-01 0.298E+00
RMM: 4 -0.160464130964E+04 0.69190E-01 -0.29380E-02 2521 0.971E-02 0.263E+00
RMM: 5 -0.160452622147E+04 0.11509E+00 -0.14479E-02 2496 0.701E-02 0.107E+00
RMM: 6 -0.160449846829E+04 0.27753E-01 -0.82875E-03 2536 0.511E-02 0.571E-01
RMM: 7 -0.160448212173E+04 0.16347E-01 -0.32113E-03 2453 0.348E-02 0.316E-01
RMM: 8 -0.160448707848E+04 -0.49568E-02 -0.23844E-03 2551 0.267E-02 0.391E-01
RMM: 9 -0.160448381887E+04 0.32596E-02 -0.19184E-03 2595 0.225E-02 0.289E-01
RMM: 10 -0.160448146846E+04 0.23504E-02 -0.10040E-03 2511 0.192E-02 0.192E-01
RMM: 11 -0.160448128281E+04 0.18565E-03 -0.64394E-04 2515 0.160E-02 0.165E-01
RMM: 12 -0.160448102710E+04 0.25571E-03 -0.32392E-04 2435 0.120E-02 0.787E-02
RMM: 13 -0.160448093234E+04 0.94758E-04 -0.98148E-05 2305 0.696E-03 0.334E-02
RMM: 14 -0.160448093347E+04 -0.11334E-05 -0.33979E-05 1672 0.336E-03
1822 T= 1328. E= -.14732931E+04 F= -.16044809E+04 E0= -.16044747E+04 EK= 0.49266E+02 SP= 0.82E+02 SK= 0.18E+00
Information: wavefunction orthogonal band 1207 0.8924
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160422547178E+04 0.25546E+00 -0.11836E+00 2422 0.755E-01 0.507E-01
RMM: 2 -0.160427388889E+04 -0.48417E-01 -0.33382E-01 2927 0.293E-01 0.739E-01
RMM: 3 -0.160446710964E+04 -0.19322E+00 -0.49260E-02 2622 0.123E-01 0.281E+00
RMM: 4 -0.160438839342E+04 0.78716E-01 -0.31116E-02 2491 0.985E-02 0.224E+00
RMM: 5 -0.160437204691E+04 0.16347E-01 -0.17577E-02 2520 0.746E-02 0.158E+00
RMM: 6 -0.160426465168E+04 0.10740E+00 -0.78499E-03 2499 0.513E-02 0.444E-01
RMM: 7 -0.160426161166E+04 0.30400E-02 -0.39194E-03 2532 0.363E-02 0.286E-01
RMM: 8 -0.160426505900E+04 -0.34473E-02 -0.19392E-03 2489 0.251E-02 0.383E-01
RMM: 9 -0.160426289319E+04 0.21658E-02 -0.13396E-03 2522 0.197E-02 0.265E-01
RMM: 10 -0.160426030487E+04 0.25883E-02 -0.93421E-04 2521 0.187E-02 0.170E-01
RMM: 11 -0.160426032055E+04 -0.15684E-04 -0.59438E-04 2501 0.155E-02 0.175E-01
RMM: 12 -0.160426003706E+04 0.28349E-03 -0.26337E-04 2378 0.111E-02 0.799E-02
RMM: 13 -0.160425997238E+04 0.64682E-04 -0.92012E-05 2281 0.643E-03 0.383E-02
RMM: 14 -0.160425996132E+04 0.11060E-04 -0.32512E-05 1660 0.347E-03 0.209E-02
RMM: 15 -0.160425996008E+04 0.12373E-05 -0.13930E-05 1396 0.218E-03
1823 T= 1307. E= -.14732924E+04 F= -.16042600E+04 E0= -.16042506E+04 EK= 0.48498E+02 SP= 0.82E+02 SK= 0.10E+00
Information: wavefunction orthogonal band 1205 0.8968
Information: wavefunction orthogonal band 1209 0.8835
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160436387497E+04 -0.10391E+00 -0.10877E+00 2422 0.720E-01 0.489E-01
RMM: 2 -0.160441779373E+04 -0.53919E-01 -0.31182E-01 2922 0.281E-01 0.814E-01
RMM: 3 -0.160453077767E+04 -0.11298E+00 -0.45265E-02 2602 0.119E-01 0.215E+00
RMM: 4 -0.160451622204E+04 0.14556E-01 -0.23510E-02 2491 0.888E-02 0.199E+00
RMM: 5 -0.160448416065E+04 0.32061E-01 -0.13017E-02 2501 0.640E-02 0.187E+00
RMM: 6 -0.160440181530E+04 0.82345E-01 -0.75504E-03 2506 0.510E-02 0.455E-01
RMM: 7 -0.160439716873E+04 0.46466E-02 -0.27130E-03 2457 0.335E-02 0.288E-01
RMM: 8 -0.160439714353E+04 0.25196E-04 -0.15259E-03 2500 0.233E-02 0.265E-01
RMM: 9 -0.160439914663E+04 -0.20031E-02 -0.12124E-03 2562 0.191E-02 0.258E-01
RMM: 10 -0.160439766962E+04 0.14770E-02 -0.10237E-03 2596 0.164E-02 0.210E-01
RMM: 11 -0.160439624368E+04 0.14259E-02 -0.61336E-04 2532 0.151E-02 0.153E-01
RMM: 12 -0.160439603376E+04 0.20992E-03 -0.26205E-04 2371 0.108E-02 0.653E-02
RMM: 13 -0.160439597297E+04 0.60786E-04 -0.78443E-05 2240 0.608E-03 0.295E-02
RMM: 14 -0.160439596716E+04 0.58135E-05 -0.24337E-05 1584 0.300E-03
1824 T= 1300. E= -.14733174E+04 F= -.16043960E+04 E0= -.16043809E+04 EK= 0.48221E+02 SP= 0.83E+02 SK= 0.46E-01
Information: wavefunction orthogonal band 1197 0.8917
Information: wavefunction orthogonal band 1208 0.8904
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160459813413E+04 -0.20216E+00 -0.10211E+00 2421 0.709E-01 0.503E-01
RMM: 2 -0.160468472393E+04 -0.86590E-01 -0.27083E-01 2895 0.274E-01 0.119E+00
RMM: 3 -0.160470326311E+04 -0.18539E-01 -0.42989E-02 2606 0.116E-01 0.177E+00
RMM: 4 -0.160481268889E+04 -0.10943E+00 -0.34751E-02 2528 0.985E-02 0.264E+00
RMM: 5 -0.160480739834E+04 0.52906E-02 -0.21510E-02 2512 0.786E-02 0.228E+00
RMM: 6 -0.160462921395E+04 0.17818E+00 -0.10331E-02 2486 0.617E-02 0.457E-01
RMM: 7 -0.160463215840E+04 -0.29445E-02 -0.52759E-03 2547 0.404E-02 0.356E-01
RMM: 8 -0.160463143633E+04 0.72207E-03 -0.29450E-03 2517 0.280E-02 0.440E-01
RMM: 9 -0.160462637322E+04 0.50631E-02 -0.14258E-03 2478 0.234E-02 0.184E-01
RMM: 10 -0.160462584872E+04 0.52450E-03 -0.77195E-04 2471 0.178E-02 0.131E-01
RMM: 11 -0.160462586356E+04 -0.14839E-04 -0.43515E-04 2459 0.136E-02 0.147E-01
RMM: 12 -0.160462564621E+04 0.21734E-03 -0.19908E-04 2344 0.947E-03 0.752E-02
RMM: 13 -0.160462559070E+04 0.55510E-04 -0.75914E-05 2210 0.575E-03 0.315E-02
RMM: 14 -0.160462558320E+04 0.75019E-05 -0.29256E-05 1629 0.322E-03
1825 T= 1299. E= -.14733319E+04 F= -.16046256E+04 E0= -.16046033E+04 EK= 0.48209E+02 SP= 0.83E+02 SK= 0.11E-01
Information: wavefunction orthogonal band 1206 0.8766
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160471475418E+04 -0.89163E-01 -0.10745E+00 2420 0.731E-01 0.511E-01
RMM: 2 -0.160474390917E+04 -0.29155E-01 -0.26202E-01 2872 0.279E-01 0.511E-01
RMM: 3 -0.160515012450E+04 -0.40622E+00 -0.55775E-02 2552 0.130E-01 0.377E+00
RMM: 4 -0.160481962575E+04 0.33050E+00 -0.23447E-02 2446 0.936E-02 0.184E+00
RMM: 5 -0.160475579838E+04 0.63827E-01 -0.10093E-02 2567 0.588E-02 0.738E-01
RMM: 6 -0.160474788009E+04 0.79183E-02 -0.53935E-03 2495 0.431E-02 0.391E-01
RMM: 7 -0.160474997564E+04 -0.20955E-02 -0.35527E-03 2552 0.300E-02 0.478E-01
RMM: 8 -0.160474319740E+04 0.67782E-02 -0.18617E-03 2489 0.256E-02 0.263E-01
RMM: 9 -0.160474544009E+04 -0.22427E-02 -0.13797E-03 2554 0.204E-02 0.269E-01
RMM: 10 -0.160474371311E+04 0.17270E-02 -0.12856E-03 2620 0.177E-02 0.203E-01
RMM: 11 -0.160474210934E+04 0.16038E-02 -0.74031E-04 2548 0.158E-02 0.120E-01
RMM: 12 -0.160474184955E+04 0.25978E-03 -0.26859E-04 2419 0.107E-02 0.728E-02
RMM: 13 -0.160474172590E+04 0.12365E-03 -0.76185E-05 2229 0.579E-03 0.368E-02
RMM: 14 -0.160474170519E+04 0.20708E-04 -0.24716E-05 1591 0.313E-03 0.215E-02
RMM: 15 -0.160474170356E+04 0.16330E-05 -0.10012E-05 1373 0.199E-03
1826 T= 1301. E= -.14733288E+04 F= -.16047417E+04 E0= -.16047141E+04 EK= 0.48259E+02 SP= 0.83E+02 SK= 0.51E-04
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160474527058E+04 -0.35654E-02 -0.11460E+00 2420 0.746E-01 0.526E-01
RMM: 2 -0.160479162983E+04 -0.46359E-01 -0.29111E-01 2882 0.288E-01 0.649E-01
RMM: 3 -0.160501813887E+04 -0.22651E+00 -0.52036E-02 2624 0.124E-01 0.287E+00
RMM: 4 -0.160492074229E+04 0.97397E-01 -0.32928E-02 2472 0.102E-01 0.190E+00
RMM: 5 -0.160500520390E+04 -0.84462E-01 -0.23172E-02 2531 0.812E-02 0.299E+00
RMM: 6 -0.160477935764E+04 0.22585E+00 -0.13108E-02 2511 0.665E-02 0.485E-01
RMM: 7 -0.160478182825E+04 -0.24706E-02 -0.58229E-03 2532 0.434E-02 0.390E-01
RMM: 8 -0.160478274581E+04 -0.91756E-03 -0.32465E-03 2507 0.302E-02 0.511E-01
RMM: 9 -0.160477542707E+04 0.73187E-02 -0.15102E-03 2463 0.247E-02 0.185E-01
RMM: 10 -0.160477562666E+04 -0.19959E-03 -0.95525E-04 2478 0.198E-02 0.205E-01
RMM: 11 -0.160477551791E+04 0.10876E-03 -0.64198E-04 2493 0.161E-02 0.156E-01
RMM: 12 -0.160477515103E+04 0.36688E-03 -0.28596E-04 2382 0.114E-02 0.686E-02
RMM: 13 -0.160477509098E+04 0.60055E-04 -0.96600E-05 2290 0.643E-03 0.338E-02
RMM: 14 -0.160477509182E+04 -0.84432E-06 -0.36042E-05 1682 0.336E-03
1827 T= 1305. E= -.14733127E+04 F= -.16047751E+04 E0= -.16047465E+04 EK= 0.48398E+02 SP= 0.83E+02 SK= 0.13E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160492781260E+04 -0.15272E+00 -0.11408E+00 2421 0.739E-01 0.500E-01
RMM: 2 -0.160499043722E+04 -0.62625E-01 -0.30277E-01 2904 0.290E-01 0.105E+00
RMM: 3 -0.160504836173E+04 -0.57925E-01 -0.45633E-02 2602 0.120E-01 0.183E+00
RMM: 4 -0.160512972698E+04 -0.81365E-01 -0.25081E-02 2583 0.855E-02 0.207E+00
RMM: 5 -0.160499202151E+04 0.13771E+00 -0.10629E-02 2483 0.592E-02 0.136E+00
RMM: 6 -0.160496649862E+04 0.25523E-01 -0.85029E-03 2543 0.517E-02 0.495E-01
RMM: 7 -0.160496208246E+04 0.44162E-02 -0.34212E-03 2506 0.328E-02 0.300E-01
RMM: 8 -0.160497182822E+04 -0.97458E-02 -0.36378E-03 2628 0.294E-02 0.529E-01
RMM: 9 -0.160496016760E+04 0.11661E-01 -0.21867E-03 2562 0.252E-02 0.255E-01
RMM: 10 -0.160495909409E+04 0.10735E-02 -0.10305E-03 2482 0.208E-02 0.140E-01
RMM: 11 -0.160495922347E+04 -0.12938E-03 -0.58262E-04 2470 0.155E-02 0.146E-01
RMM: 12 -0.160495898819E+04 0.23528E-03 -0.23998E-04 2344 0.104E-02 0.776E-02
RMM: 13 -0.160495888672E+04 0.10147E-03 -0.78375E-05 2244 0.590E-03 0.323E-02
RMM: 14 -0.160495887793E+04 0.87910E-05 -0.24952E-05 1581 0.306E-03
1828 T= 1316. E= -.14733057E+04 F= -.16049589E+04 E0= -.16049333E+04 EK= 0.48836E+02 SP= 0.83E+02 SK= 0.49E-01
Information: wavefunction orthogonal band 1201 0.8790
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160542178156E+04 -0.46289E+00 -0.11312E+00 2422 0.720E-01 0.487E-01
RMM: 2 -0.160548317160E+04 -0.61390E-01 -0.32629E-01 2919 0.288E-01 0.875E-01
RMM: 3 -0.160556287959E+04 -0.79708E-01 -0.47105E-02 2627 0.120E-01 0.193E+00
RMM: 4 -0.160553510880E+04 0.27771E-01 -0.28322E-02 2527 0.916E-02 0.140E+00
RMM: 5 -0.160559971360E+04 -0.64605E-01 -0.15234E-02 2519 0.680E-02 0.243E+00
RMM: 6 -0.160546380660E+04 0.13591E+00 -0.76188E-03 2476 0.510E-02 0.672E-01
RMM: 7 -0.160545776859E+04 0.60380E-02 -0.39837E-03 2498 0.396E-02 0.281E-01
RMM: 8 -0.160546814764E+04 -0.10379E-01 -0.38229E-03 2593 0.302E-02 0.532E-01
RMM: 9 -0.160545610985E+04 0.12038E-01 -0.19901E-03 2536 0.250E-02 0.203E-01
RMM: 10 -0.160545583691E+04 0.27294E-03 -0.88542E-04 2478 0.188E-02 0.178E-01
RMM: 11 -0.160545560867E+04 0.22823E-03 -0.52617E-04 2462 0.151E-02 0.139E-01
RMM: 12 -0.160545543419E+04 0.17449E-03 -0.23858E-04 2346 0.105E-02 0.660E-02
RMM: 13 -0.160545539713E+04 0.37053E-04 -0.74940E-05 2231 0.583E-03 0.377E-02
RMM: 14 -0.160545537392E+04 0.23218E-04 -0.30286E-05 1625 0.308E-03 0.201E-02
RMM: 15 -0.160545536768E+04 0.62395E-05 -0.95424E-06 1369 0.190E-03
1829 T= 1340. E= -.14733192E+04 F= -.16054554E+04 E0= -.16054347E+04 EK= 0.49718E+02 SP= 0.82E+02 SK= 0.10E+00
Information: wavefunction orthogonal band 1209 0.8757
Information: wavefunction orthogonal band 1210 0.8626
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160610717831E+04 -0.65180E+00 -0.11076E+00 2424 0.707E-01 0.493E-01
RMM: 2 -0.160615581485E+04 -0.48637E-01 -0.32295E-01 2932 0.284E-01 0.875E-01
RMM: 3 -0.160627939576E+04 -0.12358E+00 -0.44436E-02 2627 0.118E-01 0.235E+00
RMM: 4 -0.160620826496E+04 0.71131E-01 -0.18557E-02 2488 0.825E-02 0.146E+00
RMM: 5 -0.160616682065E+04 0.41444E-01 -0.85844E-03 2515 0.532E-02 0.107E+00
RMM: 6 -0.160614618160E+04 0.20639E-01 -0.50668E-03 2485 0.428E-02 0.414E-01
RMM: 7 -0.160614471272E+04 0.14689E-02 -0.23881E-03 2496 0.279E-02 0.344E-01
RMM: 8 -0.160614735956E+04 -0.26468E-02 -0.22391E-03 2591 0.247E-02 0.396E-01
RMM: 9 -0.160614250038E+04 0.48592E-02 -0.16332E-03 2601 0.206E-02 0.238E-01
RMM: 10 -0.160614083763E+04 0.16627E-02 -0.86800E-04 2510 0.185E-02 0.159E-01
RMM: 11 -0.160614081631E+04 0.21325E-04 -0.48321E-04 2467 0.144E-02 0.127E-01
RMM: 12 -0.160614064681E+04 0.16949E-03 -0.20142E-04 2334 0.958E-03 0.773E-02
RMM: 13 -0.160614056024E+04 0.86574E-04 -0.60358E-05 2127 0.541E-03 0.259E-02
RMM: 14 -0.160614055556E+04 0.46812E-05 -0.18280E-05 1464 0.268E-03
1830 T= 1372. E= -.14733477E+04 F= -.16061406E+04 E0= -.16061248E+04 EK= 0.50915E+02 SP= 0.82E+02 SK= 0.16E+00
Information: wavefunction orthogonal band 1204 0.8842
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160662793580E+04 -0.48738E+00 -0.10983E+00 2422 0.725E-01 0.533E-01
RMM: 2 -0.160675266197E+04 -0.12473E+00 -0.30690E-01 2887 0.285E-01 0.182E+00
RMM: 3 -0.160670230596E+04 0.50356E-01 -0.45342E-02 2618 0.120E-01 0.143E+00
RMM: 4 -0.160690955785E+04 -0.20725E+00 -0.35678E-02 2575 0.954E-02 0.216E+00
RMM: 5 -0.160674315967E+04 0.16640E+00 -0.17865E-02 2504 0.725E-02 0.173E+00
RMM: 6 -0.160666124697E+04 0.81913E-01 -0.99555E-03 2512 0.573E-02 0.369E-01
RMM: 7 -0.160667012018E+04 -0.88732E-02 -0.50621E-03 2554 0.381E-02 0.499E-01
RMM: 8 -0.160666251309E+04 0.76071E-02 -0.31391E-03 2549 0.292E-02 0.358E-01
RMM: 9 -0.160666010369E+04 0.24094E-02 -0.13036E-03 2465 0.225E-02 0.206E-01
RMM: 10 -0.160665953979E+04 0.56390E-03 -0.82825E-04 2474 0.180E-02 0.140E-01
RMM: 11 -0.160665932801E+04 0.21178E-03 -0.38884E-04 2433 0.131E-02 0.861E-02
RMM: 12 -0.160665925541E+04 0.72600E-04 -0.14614E-04 2311 0.814E-03 0.636E-02
RMM: 13 -0.160665919531E+04 0.60096E-04 -0.57170E-05 1942 0.459E-03 0.308E-02
RMM: 14 -0.160665918773E+04 0.75854E-05 -0.22546E-05 1535 0.289E-03
1831 T= 1404. E= -.14733732E+04 F= -.16066592E+04 E0= -.16066471E+04 EK= 0.52068E+02 SP= 0.81E+02 SK= 0.21E+00
Information: wavefunction orthogonal band 1207 0.8905
Information: wavefunction orthogonal band 1208 0.8914
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160669515740E+04 -0.35962E-01 -0.11409E+00 2420 0.757E-01 0.548E-01
RMM: 2 -0.160680738929E+04 -0.11223E+00 -0.28719E-01 2859 0.291E-01 0.180E+00
RMM: 3 -0.160678246536E+04 0.24924E-01 -0.47543E-02 2631 0.122E-01 0.158E+00
RMM: 4 -0.160694376825E+04 -0.16130E+00 -0.37838E-02 2494 0.106E-01 0.322E+00
RMM: 5 -0.160681245779E+04 0.13131E+00 -0.20296E-02 2513 0.797E-02 0.118E+00
RMM: 6 -0.160673476114E+04 0.77697E-01 -0.79120E-03 2495 0.532E-02 0.512E-01
RMM: 7 -0.160672753178E+04 0.72294E-02 -0.41658E-03 2484 0.377E-02 0.331E-01
RMM: 8 -0.160673791182E+04 -0.10380E-01 -0.41043E-03 2614 0.310E-02 0.500E-01
RMM: 9 -0.160672519089E+04 0.12721E-01 -0.21478E-03 2560 0.246E-02 0.165E-01
RMM: 10 -0.160672500264E+04 0.18825E-03 -0.97310E-04 2486 0.190E-02 0.143E-01
RMM: 11 -0.160672478955E+04 0.21308E-03 -0.51018E-04 2459 0.146E-02 0.109E-01
RMM: 12 -0.160672455054E+04 0.23901E-03 -0.18396E-04 2326 0.912E-03 0.608E-02
RMM: 13 -0.160672450885E+04 0.41694E-04 -0.65847E-05 2077 0.512E-03 0.247E-02
RMM: 14 -0.160672450515E+04 0.36980E-05 -0.22362E-05 1527 0.288E-03
1832 T= 1426. E= -.14733665E+04 F= -.16067245E+04 E0= -.16067146E+04 EK= 0.52896E+02 SP= 0.80E+02 SK= 0.25E+00
Information: wavefunction orthogonal band 1205 0.8996
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160633536628E+04 0.38914E+00 -0.11614E+00 2420 0.768E-01 0.560E-01
RMM: 2 -0.160637257591E+04 -0.37210E-01 -0.28075E-01 2868 0.293E-01 0.661E-01
RMM: 3 -0.160673725626E+04 -0.36468E+00 -0.59415E-02 2585 0.133E-01 0.373E+00
RMM: 4 -0.160654604622E+04 0.19121E+00 -0.29818E-02 2462 0.103E-01 0.208E+00
RMM: 5 -0.160640182475E+04 0.14422E+00 -0.13773E-02 2501 0.691E-02 0.152E+00
RMM: 6 -0.160637407523E+04 0.27750E-01 -0.97330E-03 2524 0.557E-02 0.538E-01
RMM: 7 -0.160636688594E+04 0.71893E-02 -0.32779E-03 2451 0.350E-02 0.320E-01
RMM: 8 -0.160636524983E+04 0.16361E-02 -0.15080E-03 2464 0.238E-02 0.226E-01
RMM: 9 -0.160636875041E+04 -0.35006E-02 -0.14425E-03 2561 0.213E-02 0.304E-01
RMM: 10 -0.160636642576E+04 0.23247E-02 -0.13236E-03 2629 0.184E-02 0.215E-01
RMM: 11 -0.160636517347E+04 0.12523E-02 -0.73740E-04 2559 0.159E-02 0.123E-01
RMM: 12 -0.160636476334E+04 0.41014E-03 -0.24780E-04 2389 0.102E-02 0.792E-02
RMM: 13 -0.160636464343E+04 0.11990E-03 -0.79051E-05 2226 0.592E-03 0.313E-02
RMM: 14 -0.160636463796E+04 0.54734E-05 -0.27923E-05 1622 0.316E-03
1833 T= 1439. E= -.14733429E+04 F= -.16063646E+04 E0= -.16063557E+04 EK= 0.53391E+02 SP= 0.79E+02 SK= 0.29E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160576982043E+04 0.59482E+00 -0.11553E+00 2420 0.762E-01 0.545E-01
RMM: 2 -0.160592598378E+04 -0.15616E+00 -0.30327E-01 2857 0.296E-01 0.195E+00
RMM: 3 -0.160586145193E+04 0.64532E-01 -0.51098E-02 2590 0.127E-01 0.161E+00
RMM: 4 -0.160603911165E+04 -0.17766E+00 -0.41577E-02 2644 0.958E-02 0.205E+00
RMM: 5 -0.160595044780E+04 0.88664E-01 -0.26637E-02 2529 0.839E-02 0.279E+00
RMM: 6 -0.160581112019E+04 0.13933E+00 -0.17614E-02 2541 0.760E-02 0.602E-01
RMM: 7 -0.160580428393E+04 0.68363E-02 -0.71298E-03 2543 0.470E-02 0.290E-01
RMM: 8 -0.160581032581E+04 -0.60419E-02 -0.38330E-03 2534 0.308E-02 0.477E-01
RMM: 9 -0.160580107998E+04 0.92458E-02 -0.17661E-03 2475 0.254E-02 0.209E-01
RMM: 10 -0.160580086249E+04 0.21749E-03 -0.88936E-04 2463 0.194E-02 0.184E-01
RMM: 11 -0.160580071600E+04 0.14650E-03 -0.54670E-04 2462 0.152E-02 0.124E-01
RMM: 12 -0.160580052677E+04 0.18922E-03 -0.21112E-04 2330 0.100E-02 0.487E-02
RMM: 13 -0.160580049940E+04 0.27377E-04 -0.71672E-05 2156 0.519E-03 0.373E-02
RMM: 14 -0.160580047615E+04 0.23245E-04 -0.30152E-05 1631 0.320E-03 0.216E-02
RMM: 15 -0.160580046495E+04 0.11197E-04 -0.11159E-05 1374 0.213E-03 0.107E-02
RMM: 16 -0.160580046395E+04 0.10060E-05 -0.53538E-06 1368 0.144E-03
1834 T= 1449. E= -.14733211E+04 F= -.16058005E+04 E0= -.16057905E+04 EK= 0.53739E+02 SP= 0.78E+02 SK= 0.33E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160522857638E+04 0.57189E+00 -0.12230E+00 2421 0.771E-01 0.516E-01
RMM: 2 -0.160536957582E+04 -0.14100E+00 -0.34849E-01 2900 0.301E-01 0.181E+00
RMM: 3 -0.160530354540E+04 0.66030E-01 -0.51161E-02 2590 0.128E-01 0.136E+00
RMM: 4 -0.160570852970E+04 -0.40498E+00 -0.41926E-02 2565 0.105E-01 0.388E+00
RMM: 5 -0.160533948964E+04 0.36904E+00 -0.22745E-02 2493 0.849E-02 0.129E+00
RMM: 6 -0.160526665985E+04 0.72830E-01 -0.88753E-03 2484 0.581E-02 0.345E-01
RMM: 7 -0.160527614882E+04 -0.94890E-02 -0.53401E-03 2569 0.381E-02 0.504E-01
RMM: 8 -0.160526971994E+04 0.64289E-02 -0.34722E-03 2556 0.302E-02 0.442E-01
RMM: 9 -0.160526494842E+04 0.47715E-02 -0.14445E-03 2471 0.240E-02 0.158E-01
RMM: 10 -0.160526510957E+04 -0.16115E-03 -0.87547E-04 2477 0.186E-02 0.164E-01
RMM: 11 -0.160526475902E+04 0.35055E-03 -0.44268E-04 2438 0.143E-02 0.780E-02
RMM: 12 -0.160526465910E+04 0.99923E-04 -0.14920E-04 2322 0.810E-03 0.556E-02
RMM: 13 -0.160526463145E+04 0.27646E-04 -0.55642E-05 1901 0.449E-03 0.260E-02
RMM: 14 -0.160526462399E+04 0.74599E-05 -0.19662E-05 1488 0.265E-03
1835 T= 1460. E= -.14733070E+04 F= -.16052646E+04 E0= -.16052515E+04 EK= 0.54160E+02 SP= 0.77E+02 SK= 0.36E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160486751828E+04 0.39711E+00 -0.12642E+00 2420 0.787E-01 0.571E-01
RMM: 2 -0.160493649736E+04 -0.68979E-01 -0.36333E-01 2911 0.302E-01 0.962E-01
RMM: 3 -0.160507200224E+04 -0.13550E+00 -0.56064E-02 2600 0.131E-01 0.249E+00
RMM: 4 -0.160522242867E+04 -0.15043E+00 -0.39599E-02 2511 0.108E-01 0.314E+00
RMM: 5 -0.160503350806E+04 0.18892E+00 -0.21815E-02 2493 0.839E-02 0.194E+00
RMM: 6 -0.160490856220E+04 0.12495E+00 -0.10843E-02 2494 0.620E-02 0.394E-01
RMM: 7 -0.160491377530E+04 -0.52131E-02 -0.52587E-03 2533 0.407E-02 0.468E-01
RMM: 8 -0.160491258513E+04 0.11902E-02 -0.37012E-03 2547 0.312E-02 0.439E-01
RMM: 9 -0.160490610489E+04 0.64802E-02 -0.15497E-03 2478 0.238E-02 0.217E-01
RMM: 10 -0.160490575846E+04 0.34644E-03 -0.91892E-04 2462 0.196E-02 0.157E-01
RMM: 11 -0.160490579853E+04 -0.40073E-04 -0.54685E-04 2463 0.154E-02 0.115E-01
RMM: 12 -0.160490548612E+04 0.31241E-03 -0.23540E-04 2379 0.102E-02 0.576E-02
RMM: 13 -0.160490541721E+04 0.68914E-04 -0.73061E-05 2159 0.524E-03 0.307E-02
RMM: 14 -0.160490539390E+04 0.23306E-04 -0.31119E-05 1635 0.311E-03 0.211E-02
RMM: 15 -0.160490538770E+04 0.61999E-05 -0.10848E-05 1374 0.202E-03
1836 T= 1477. E= -.14733053E+04 F= -.16049054E+04 E0= -.16048918E+04 EK= 0.54790E+02 SP= 0.76E+02 SK= 0.38E+00
Information: wavefunction orthogonal band 1206 0.8718
Information: wavefunction orthogonal band 1209 0.8954
Information: wavefunction orthogonal band 1210 0.8617
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160470035084E+04 0.20504E+00 -0.12457E+00 2420 0.795E-01 0.592E-01
RMM: 2 -0.160476800195E+04 -0.67651E-01 -0.33931E-01 2902 0.297E-01 0.785E-01
RMM: 3 -0.160497923083E+04 -0.21123E+00 -0.59599E-02 2588 0.134E-01 0.277E+00
RMM: 4 -0.160489737868E+04 0.81852E-01 -0.43267E-02 2498 0.114E-01 0.210E+00
RMM: 5 -0.160510405977E+04 -0.20668E+00 -0.30570E-02 2538 0.916E-02 0.372E+00
RMM: 6 -0.160474196696E+04 0.36209E+00 -0.15203E-02 2488 0.733E-02 0.588E-01
RMM: 7 -0.160474333243E+04 -0.13655E-02 -0.76145E-03 2555 0.503E-02 0.410E-01
RMM: 8 -0.160474342979E+04 -0.97353E-04 -0.42679E-03 2512 0.340E-02 0.500E-01
RMM: 9 -0.160473546477E+04 0.79650E-02 -0.16889E-03 2447 0.260E-02 0.176E-01
RMM: 10 -0.160473579182E+04 -0.32705E-03 -0.10980E-03 2487 0.204E-02 0.186E-01
RMM: 11 -0.160473589751E+04 -0.10569E-03 -0.85023E-04 2534 0.169E-02 0.156E-01
RMM: 12 -0.160473515063E+04 0.74688E-03 -0.34460E-04 2457 0.118E-02 0.791E-02
RMM: 13 -0.160473504357E+04 0.10706E-03 -0.10301E-04 2299 0.683E-03 0.365E-02
RMM: 14 -0.160473502844E+04 0.15126E-04 -0.38210E-05 1692 0.354E-03 0.255E-02
RMM: 15 -0.160473502274E+04 0.57030E-05 -0.13952E-05 1387 0.229E-03
1837 T= 1500. E= -.14733085E+04 F= -.16047350E+04 E0= -.16047280E+04 EK= 0.55638E+02 SP= 0.75E+02 SK= 0.39E+00
Information: wavefunction orthogonal band 1209 0.8978
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160469373147E+04 0.41297E-01 -0.12743E+00 2420 0.814E-01 0.616E-01
RMM: 2 -0.160478896165E+04 -0.95230E-01 -0.33538E-01 2903 0.301E-01 0.116E+00
RMM: 3 -0.160493155591E+04 -0.14259E+00 -0.59462E-02 2580 0.135E-01 0.276E+00
RMM: 4 -0.160488783249E+04 0.43723E-01 -0.45121E-02 2561 0.109E-01 0.186E+00
RMM: 5 -0.160511269080E+04 -0.22486E+00 -0.39411E-02 2570 0.995E-02 0.407E+00
RMM: 6 -0.160473659277E+04 0.37610E+00 -0.23367E-02 2529 0.861E-02 0.583E-01
RMM: 7 -0.160473182031E+04 0.47725E-02 -0.91124E-03 2535 0.554E-02 0.356E-01
RMM: 8 -0.160474295688E+04 -0.11137E-01 -0.63257E-03 2568 0.393E-02 0.610E-01
RMM: 9 -0.160472739639E+04 0.15560E-01 -0.25775E-03 2481 0.301E-02 0.225E-01
RMM: 10 -0.160472709869E+04 0.29770E-03 -0.13389E-03 2483 0.229E-02 0.182E-01
RMM: 11 -0.160472701094E+04 0.87756E-04 -0.78453E-04 2479 0.178E-02 0.175E-01
RMM: 12 -0.160472665273E+04 0.35821E-03 -0.33985E-04 2423 0.126E-02 0.728E-02
RMM: 13 -0.160472657019E+04 0.82540E-04 -0.10668E-04 2302 0.705E-03 0.392E-02
RMM: 14 -0.160472655026E+04 0.19930E-04 -0.54481E-05 1869 0.392E-03 0.304E-02
RMM: 15 -0.160472653703E+04 0.13224E-04 -0.17060E-05 1466 0.259E-03 0.156E-02
RMM: 16 -0.160472653454E+04 0.24889E-05 -0.75497E-06 1374 0.170E-03
1838 T= 1528. E= -.14733058E+04 F= -.16047265E+04 E0= -.16047295E+04 EK= 0.56672E+02 SP= 0.74E+02 SK= 0.38E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160492291929E+04 -0.19638E+00 -0.13823E+00 2420 0.845E-01 0.597E-01
RMM: 2 -0.160509418318E+04 -0.17126E+00 -0.36500E-01 2899 0.312E-01 0.219E+00
RMM: 3 -0.160500236023E+04 0.91823E-01 -0.55419E-02 2597 0.134E-01 0.134E+00
RMM: 4 -0.160516167496E+04 -0.15931E+00 -0.43724E-02 2630 0.101E-01 0.153E+00
RMM: 5 -0.160509594406E+04 0.65731E-01 -0.22473E-02 2515 0.775E-02 0.264E+00
RMM: 6 -0.160496211160E+04 0.13383E+00 -0.14237E-02 2536 0.666E-02 0.472E-01
RMM: 7 -0.160496206831E+04 0.43289E-04 -0.62617E-03 2558 0.449E-02 0.390E-01
RMM: 8 -0.160496137546E+04 0.69285E-03 -0.25566E-03 2461 0.313E-02 0.313E-01
RMM: 9 -0.160496715653E+04 -0.57811E-02 -0.25538E-03 2605 0.266E-02 0.375E-01
RMM: 10 -0.160496021188E+04 0.69447E-02 -0.19661E-03 2593 0.238E-02 0.215E-01
RMM: 11 -0.160495942641E+04 0.78546E-03 -0.72684E-04 2456 0.177E-02 0.149E-01
RMM: 12 -0.160495916149E+04 0.26492E-03 -0.26205E-04 2365 0.111E-02 0.612E-02
RMM: 13 -0.160495911427E+04 0.47216E-04 -0.87688E-05 2296 0.603E-03 0.360E-02
RMM: 14 -0.160495910762E+04 0.66530E-05 -0.32685E-05 1672 0.351E-03
1839 T= 1562. E= -.14733049E+04 F= -.16049591E+04 E0= -.16049681E+04 EK= 0.57940E+02 SP= 0.73E+02 SK= 0.35E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160543233208E+04 -0.47322E+00 -0.14920E+00 2420 0.857E-01 0.613E-01
RMM: 2 -0.160565493630E+04 -0.22260E+00 -0.42822E-01 2917 0.326E-01 0.248E+00
RMM: 3 -0.160550875563E+04 0.14618E+00 -0.62289E-02 2589 0.142E-01 0.126E+00
RMM: 4 -0.160559056933E+04 -0.81814E-01 -0.37831E-02 2519 0.108E-01 0.216E+00
RMM: 5 -0.160559045668E+04 0.11265E-03 -0.20064E-02 2512 0.793E-02 0.177E+00
RMM: 6 -0.160548586050E+04 0.10460E+00 -0.89775E-03 2476 0.552E-02 0.493E-01
RMM: 7 -0.160548281453E+04 0.30460E-02 -0.46894E-03 2480 0.405E-02 0.412E-01
RMM: 8 -0.160549074652E+04 -0.79320E-02 -0.53890E-03 2642 0.350E-02 0.524E-01
RMM: 9 -0.160547763353E+04 0.13113E-01 -0.35091E-03 2610 0.294E-02 0.232E-01
RMM: 10 -0.160547642129E+04 0.12122E-02 -0.13236E-03 2471 0.230E-02 0.182E-01
RMM: 11 -0.160547589510E+04 0.52619E-03 -0.56191E-04 2425 0.160E-02 0.103E-01
RMM: 12 -0.160547576736E+04 0.12774E-03 -0.20798E-04 2358 0.964E-03 0.640E-02
RMM: 13 -0.160547571062E+04 0.56745E-04 -0.69975E-05 2168 0.530E-03 0.397E-02
RMM: 14 -0.160547569390E+04 0.16713E-04 -0.28826E-05 1603 0.327E-03 0.167E-02
RMM: 15 -0.160547569392E+04 -0.11598E-07 -0.12029E-05 1378 0.209E-03
1840 T= 1602. E= -.14733262E+04 F= -.16054757E+04 E0= -.16054850E+04 EK= 0.59435E+02 SP= 0.72E+02 SK= 0.30E+00
Information: wavefunction orthogonal band 1202 0.8960
Information: wavefunction orthogonal band 1206 0.8548
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160599300472E+04 -0.51731E+00 -0.14779E+00 2420 0.864E-01 0.639E-01
RMM: 2 -0.160618924198E+04 -0.19624E+00 -0.41000E-01 2917 0.325E-01 0.210E+00
RMM: 3 -0.160609762341E+04 0.91619E-01 -0.61615E-02 2611 0.140E-01 0.169E+00
RMM: 4 -0.160617354579E+04 -0.75922E-01 -0.53013E-02 2576 0.115E-01 0.151E+00
RMM: 5 -0.160607829871E+04 0.95247E-01 -0.19196E-02 2458 0.825E-02 0.108E+00
RMM: 6 -0.160605128261E+04 0.27016E-01 -0.72232E-03 2552 0.454E-02 0.895E-01
RMM: 7 -0.160603861532E+04 0.12667E-01 -0.56262E-03 2569 0.394E-02 0.369E-01
RMM: 8 -0.160604657356E+04 -0.79582E-02 -0.43241E-03 2635 0.312E-02 0.484E-01
RMM: 9 -0.160603526533E+04 0.11308E-01 -0.21803E-03 2516 0.270E-02 0.181E-01
RMM: 10 -0.160603525751E+04 0.78160E-05 -0.12852E-03 2510 0.222E-02 0.196E-01
RMM: 11 -0.160603490838E+04 0.34914E-03 -0.59695E-04 2463 0.161E-02 0.139E-01
RMM: 12 -0.160603468248E+04 0.22590E-03 -0.23928E-04 2355 0.106E-02 0.505E-02
RMM: 13 -0.160603464920E+04 0.33286E-04 -0.75511E-05 2244 0.572E-03 0.333E-02
RMM: 14 -0.160603463892E+04 0.10271E-04 -0.35894E-05 1671 0.334E-03 0.233E-02
RMM: 15 -0.160603463386E+04 0.50677E-05 -0.12831E-05 1383 0.219E-03
1841 T= 1641. E= -.14733588E+04 F= -.16060346E+04 E0= -.16060397E+04 EK= 0.60885E+02 SP= 0.72E+02 SK= 0.23E+00
Information: wavefunction orthogonal band 1204 0.8926
Information: wavefunction orthogonal band 1208 0.8884
Information: wavefunction orthogonal band 1210 0.8913
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160624728134E+04 -0.21264E+00 -0.16223E+00 2420 0.934E-01 0.741E-01
RMM: 2 -0.160629101211E+04 -0.43731E-01 -0.38318E-01 2895 0.335E-01 0.766E-01
RMM: 3 -0.160712665744E+04 -0.83565E+00 -0.10131E-01 2531 0.178E-01 0.596E+00
RMM: 4 -0.160650864054E+04 0.61802E+00 -0.64056E-02 2491 0.142E-01 0.279E+00
RMM: 5 -0.160646364006E+04 0.45000E-01 -0.30181E-02 2504 0.106E-01 0.213E+00
RMM: 6 -0.160630033560E+04 0.16330E+00 -0.12255E-02 2477 0.640E-02 0.604E-01
RMM: 7 -0.160629492656E+04 0.54090E-02 -0.75057E-03 2512 0.510E-02 0.497E-01
RMM: 8 -0.160630164552E+04 -0.67190E-02 -0.54692E-03 2563 0.377E-02 0.628E-01
RMM: 9 -0.160628816869E+04 0.13477E-01 -0.28216E-03 2507 0.307E-02 0.236E-01
RMM: 10 -0.160628800497E+04 0.16372E-03 -0.14377E-03 2482 0.236E-02 0.225E-01
RMM: 11 -0.160628759040E+04 0.41457E-03 -0.83447E-04 2465 0.191E-02 0.157E-01
RMM: 12 -0.160628745596E+04 0.13443E-03 -0.40087E-04 2453 0.133E-02 0.102E-01
RMM: 13 -0.160628722906E+04 0.22691E-03 -0.15000E-04 2318 0.798E-03 0.482E-02
RMM: 14 -0.160628721694E+04 0.12116E-04 -0.58067E-05 1947 0.444E-03 0.321E-02
RMM: 15 -0.160628721244E+04 0.44994E-05 -0.22862E-05 1557 0.284E-03
1842 T= 1669. E= -.14733709E+04 F= -.16062872E+04 E0= -.16062849E+04 EK= 0.61925E+02 SP= 0.71E+02 SK= 0.15E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160603239447E+04 0.25482E+00 -0.17882E+00 2420 0.989E-01 0.788E-01
RMM: 2 -0.160609494525E+04 -0.62551E-01 -0.41233E-01 2878 0.352E-01 0.802E-01
RMM: 3 -0.160700265126E+04 -0.90771E+00 -0.10572E-01 2573 0.174E-01 0.540E+00
RMM: 4 -0.160637816383E+04 0.62449E+00 -0.81192E-02 2486 0.155E-01 0.217E+00
RMM: 5 -0.160639622624E+04 -0.18062E-01 -0.42455E-02 2519 0.113E-01 0.372E+00
RMM: 6 -0.160608798222E+04 0.30824E+00 -0.21664E-02 2505 0.850E-02 0.890E-01
RMM: 7 -0.160607817162E+04 0.98106E-02 -0.11626E-02 2528 0.634E-02 0.396E-01
RMM: 8 -0.160607718945E+04 0.98217E-03 -0.36385E-03 2516 0.352E-02 0.309E-01
RMM: 9 -0.160608228810E+04 -0.50987E-02 -0.26838E-03 2525 0.276E-02 0.405E-01
RMM: 10 -0.160607771828E+04 0.45698E-02 -0.19742E-03 2553 0.241E-02 0.282E-01
RMM: 11 -0.160607596350E+04 0.17548E-02 -0.11581E-03 2508 0.211E-02 0.208E-01
RMM: 12 -0.160607550530E+04 0.45820E-03 -0.60758E-04 2477 0.162E-02 0.106E-01
RMM: 13 -0.160607537032E+04 0.13498E-03 -0.23068E-04 2397 0.103E-02 0.618E-02
RMM: 14 -0.160607534419E+04 0.26133E-04 -0.77751E-05 2274 0.588E-03 0.398E-02
RMM: 15 -0.160607532183E+04 0.22355E-04 -0.43030E-05 1771 0.374E-03 0.274E-02
RMM: 16 -0.160607531346E+04 0.83744E-05 -0.18713E-05 1430 0.270E-03
1843 T= 1681. E= -.14733729E+04 F= -.16060753E+04 E0= -.16060644E+04 EK= 0.62349E+02 SP= 0.70E+02 SK= 0.87E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160532175799E+04 0.75356E+00 -0.17882E+00 2420 0.980E-01 0.788E-01
RMM: 2 -0.160536708723E+04 -0.45329E-01 -0.44497E-01 2889 0.355E-01 0.501E-01
RMM: 3 -0.160698139434E+04 -0.16143E+01 -0.13950E-01 2525 0.201E-01 0.716E+00
RMM: 4 -0.160544547308E+04 0.15359E+01 -0.62952E-02 2448 0.153E-01 0.147E+00
RMM: 5 -0.160542519160E+04 0.20281E-01 -0.23643E-02 2588 0.905E-02 0.165E+00
RMM: 6 -0.160538999132E+04 0.35200E-01 -0.12977E-02 2493 0.630E-02 0.753E-01
RMM: 7 -0.160537437733E+04 0.15614E-01 -0.61430E-03 2483 0.454E-02 0.464E-01
RMM: 8 -0.160538041757E+04 -0.60402E-02 -0.44439E-03 2579 0.336E-02 0.503E-01
RMM: 9 -0.160537165386E+04 0.87637E-02 -0.25983E-03 2544 0.268E-02 0.360E-01
RMM: 10 -0.160536944166E+04 0.22122E-02 -0.16651E-03 2546 0.237E-02 0.227E-01
RMM: 11 -0.160536935871E+04 0.82957E-04 -0.10783E-03 2505 0.210E-02 0.182E-01
RMM: 12 -0.160536891326E+04 0.44544E-03 -0.54888E-04 2461 0.157E-02 0.112E-01
RMM: 13 -0.160536875751E+04 0.15575E-03 -0.20116E-04 2366 0.951E-03 0.545E-02
RMM: 14 -0.160536871863E+04 0.38883E-04 -0.66204E-05 2112 0.506E-03 0.383E-02
RMM: 15 -0.160536869586E+04 0.22772E-04 -0.27516E-05 1612 0.319E-03 0.251E-02
RMM: 16 -0.160536868926E+04 0.65970E-05 -0.12162E-05 1376 0.225E-03
1844 T= 1674. E= -.14733780E+04 F= -.16053687E+04 E0= -.16053499E+04 EK= 0.62091E+02 SP= 0.70E+02 SK= 0.39E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160411150866E+04 0.12572E+01 -0.18736E+00 2420 0.100E+00 0.806E-01
RMM: 2 -0.160417356594E+04 -0.62057E-01 -0.48067E-01 2903 0.366E-01 0.821E-01
RMM: 3 -0.160530283745E+04 -0.11293E+01 -0.12126E-01 2526 0.190E-01 0.655E+00
RMM: 4 -0.160440157849E+04 0.90126E+00 -0.55705E-02 2444 0.147E-01 0.272E+00
RMM: 5 -0.160419620179E+04 0.20538E+00 -0.21529E-02 2530 0.914E-02 0.135E+00
RMM: 6 -0.160418016852E+04 0.16033E-01 -0.13078E-02 2529 0.640E-02 0.691E-01
RMM: 7 -0.160416967424E+04 0.10494E-01 -0.58567E-03 2488 0.427E-02 0.591E-01
RMM: 8 -0.160416382700E+04 0.58472E-02 -0.24855E-03 2439 0.313E-02 0.277E-01
RMM: 9 -0.160417228714E+04 -0.84601E-02 -0.29391E-03 2619 0.270E-02 0.472E-01
RMM: 10 -0.160416327379E+04 0.90133E-02 -0.20483E-03 2592 0.243E-02 0.236E-01
RMM: 11 -0.160416285894E+04 0.41485E-03 -0.11162E-03 2510 0.208E-02 0.167E-01
RMM: 12 -0.160416265440E+04 0.20455E-03 -0.53902E-04 2462 0.152E-02 0.105E-01
RMM: 13 -0.160416236852E+04 0.28587E-03 -0.18122E-04 2348 0.879E-03 0.530E-02
RMM: 14 -0.160416232082E+04 0.47702E-04 -0.54278E-05 1999 0.480E-03 0.305E-02
RMM: 15 -0.160416231627E+04 0.45567E-05 -0.27903E-05 1592 0.302E-03
1845 T= 1649. E= -.14733542E+04 F= -.16041623E+04 E0= -.16041384E+04 EK= 0.61182E+02 SP= 0.70E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 1206 0.8920
Information: wavefunction orthogonal band 1207 0.8771
Information: wavefunction orthogonal band 1208 0.8865
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160266547218E+04 0.14968E+01 -0.18758E+00 2420 0.102E+00 0.779E-01
RMM: 2 -0.160280106763E+04 -0.13560E+00 -0.43186E-01 2880 0.365E-01 0.188E+00
RMM: 3 -0.160295338292E+04 -0.15232E+00 -0.81045E-02 2602 0.160E-01 0.317E+00
RMM: 4 -0.160337133461E+04 -0.41795E+00 -0.63492E-02 2540 0.133E-01 0.426E+00
RMM: 5 -0.160275591516E+04 0.61542E+00 -0.27852E-02 2491 0.976E-02 0.125E+00
RMM: 6 -0.160272219529E+04 0.33720E-01 -0.15318E-02 2528 0.697E-02 0.680E-01
RMM: 7 -0.160271706718E+04 0.51281E-02 -0.55436E-03 2487 0.435E-02 0.490E-01
RMM: 8 -0.160272995111E+04 -0.12884E-01 -0.58549E-03 2616 0.370E-02 0.750E-01
RMM: 9 -0.160271128326E+04 0.18668E-01 -0.32339E-03 2528 0.327E-02 0.266E-01
RMM: 10 -0.160271148325E+04 -0.20000E-03 -0.20170E-03 2538 0.273E-02 0.248E-01
RMM: 11 -0.160271103883E+04 0.44442E-03 -0.11570E-03 2479 0.223E-02 0.165E-01
RMM: 12 -0.160271072186E+04 0.31698E-03 -0.49422E-04 2435 0.148E-02 0.101E-01
RMM: 13 -0.160271057342E+04 0.14844E-03 -0.15706E-04 2325 0.831E-03 0.695E-02
RMM: 14 -0.160271050067E+04 0.72751E-04 -0.65093E-05 2140 0.515E-03 0.386E-02
RMM: 15 -0.160271049026E+04 0.10406E-04 -0.31804E-05 1648 0.352E-03 0.246E-02
RMM: 16 -0.160271048867E+04 0.15950E-05 -0.16163E-05 1397 0.254E-03
1846 T= 1615. E= -.14733072E+04 F= -.16027105E+04 E0= -.16026854E+04 EK= 0.59897E+02 SP= 0.70E+02 SK= 0.12E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160148693710E+04 0.12236E+01 -0.18470E+00 2420 0.101E+00 0.721E-01
RMM: 2 -0.160154584746E+04 -0.58910E-01 -0.42044E-01 2881 0.362E-01 0.733E-01
RMM: 3 -0.160226895735E+04 -0.72311E+00 -0.10198E-01 2551 0.173E-01 0.489E+00
RMM: 4 -0.160166915662E+04 0.59980E+00 -0.63955E-02 2485 0.143E-01 0.213E+00
RMM: 5 -0.160160415187E+04 0.65005E-01 -0.25340E-02 2476 0.982E-02 0.171E+00
RMM: 6 -0.160160133602E+04 0.28159E-02 -0.12876E-02 2615 0.560E-02 0.159E+00
RMM: 7 -0.160153626393E+04 0.65072E-01 -0.77435E-03 2510 0.506E-02 0.428E-01
RMM: 8 -0.160154574808E+04 -0.94842E-02 -0.58429E-03 2568 0.388E-02 0.638E-01
RMM: 9 -0.160153178925E+04 0.13959E-01 -0.26479E-03 2483 0.310E-02 0.294E-01
RMM: 10 -0.160153152999E+04 0.25926E-03 -0.18505E-03 2510 0.276E-02 0.257E-01
RMM: 11 -0.160153184569E+04 -0.31569E-03 -0.14747E-03 2536 0.246E-02 0.253E-01
RMM: 12 -0.160153098569E+04 0.86000E-03 -0.71572E-04 2467 0.181E-02 0.119E-01
RMM: 13 -0.160153080077E+04 0.18492E-03 -0.21198E-04 2359 0.996E-03 0.607E-02
RMM: 14 -0.160153077293E+04 0.27833E-04 -0.67199E-05 2143 0.527E-03 0.385E-02
RMM: 15 -0.160153076108E+04 0.11849E-04 -0.32317E-05 1647 0.341E-03 0.243E-02
RMM: 16 -0.160153076152E+04 -0.43763E-06 -0.17037E-05 1436 0.253E-03
1847 T= 1584. E= -.14732797E+04 F= -.16015308E+04 E0= -.16015077E+04 EK= 0.58751E+02 SP= 0.69E+02 SK= 0.40E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160086513351E+04 0.66563E+00 -0.16757E+00 2420 0.940E-01 0.708E-01
RMM: 2 -0.160091410745E+04 -0.48974E-01 -0.41424E-01 2905 0.346E-01 0.652E-01
RMM: 3 -0.160109305475E+04 -0.17895E+00 -0.93219E-02 2543 0.171E-01 0.318E+00
RMM: 4 -0.160147972806E+04 -0.38667E+00 -0.52536E-02 2497 0.129E-01 0.418E+00
RMM: 5 -0.160094896264E+04 0.53077E+00 -0.22684E-02 2489 0.919E-02 0.143E+00
RMM: 6 -0.160099474732E+04 -0.45785E-01 -0.14468E-02 2544 0.653E-02 0.160E+00
RMM: 7 -0.160092133057E+04 0.73417E-01 -0.86630E-03 2538 0.496E-02 0.525E-01
RMM: 8 -0.160091976283E+04 0.15677E-02 -0.56077E-03 2549 0.393E-02 0.620E-01
RMM: 9 -0.160090897180E+04 0.10791E-01 -0.21241E-03 2467 0.288E-02 0.236E-01
RMM: 10 -0.160090876863E+04 0.20317E-03 -0.13725E-03 2497 0.234E-02 0.201E-01
RMM: 11 -0.160090871711E+04 0.51518E-04 -0.91474E-04 2484 0.198E-02 0.144E-01
RMM: 12 -0.160090853383E+04 0.18328E-03 -0.45348E-04 2465 0.138E-02 0.910E-02
RMM: 13 -0.160090835394E+04 0.17989E-03 -0.15132E-04 2354 0.774E-03 0.552E-02
RMM: 14 -0.160090827650E+04 0.77431E-04 -0.60539E-05 2008 0.458E-03 0.299E-02
RMM: 15 -0.160090826653E+04 0.99704E-05 -0.21460E-05 1516 0.283E-03
1848 T= 1564. E= -.14732992E+04 F= -.16009083E+04 E0= -.16008884E+04 EK= 0.58035E+02 SP= 0.70E+02 SK= 0.37E-02
Information: wavefunction orthogonal band 1203 0.8938
Information: wavefunction orthogonal band 1204 0.8802
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160055088073E+04 0.35740E+00 -0.15709E+00 2420 0.910E-01 0.692E-01
RMM: 2 -0.160064422361E+04 -0.93343E-01 -0.38217E-01 2901 0.334E-01 0.140E+00
RMM: 3 -0.160083037757E+04 -0.18615E+00 -0.67905E-02 2618 0.145E-01 0.296E+00
RMM: 4 -0.160092912042E+04 -0.98743E-01 -0.46285E-02 2491 0.120E-01 0.366E+00
RMM: 5 -0.160065343328E+04 0.27569E+00 -0.23448E-02 2502 0.886E-02 0.133E+00
RMM: 6 -0.160060157129E+04 0.51862E-01 -0.11726E-02 2499 0.638E-02 0.643E-01
RMM: 7 -0.160059309676E+04 0.84745E-02 -0.42832E-03 2469 0.405E-02 0.402E-01
RMM: 8 -0.160060624647E+04 -0.13150E-01 -0.44858E-03 2595 0.335E-02 0.546E-01
RMM: 9 -0.160059265257E+04 0.13594E-01 -0.27609E-03 2575 0.272E-02 0.270E-01
RMM: 10 -0.160059120176E+04 0.14508E-02 -0.14925E-03 2522 0.234E-02 0.194E-01
RMM: 11 -0.160059103880E+04 0.16296E-03 -0.91482E-04 2493 0.191E-02 0.150E-01
RMM: 12 -0.160059065939E+04 0.37940E-03 -0.38773E-04 2441 0.130E-02 0.865E-02
RMM: 13 -0.160059047626E+04 0.18313E-03 -0.12595E-04 2325 0.747E-03 0.449E-02
RMM: 14 -0.160059045078E+04 0.25478E-04 -0.49300E-05 1882 0.432E-03 0.356E-02
RMM: 15 -0.160059042816E+04 0.22619E-04 -0.22222E-05 1509 0.298E-03 0.195E-02
RMM: 16 -0.160059042833E+04 -0.16694E-06 -0.10011E-05 1374 0.201E-03
1849 T= 1552. E= -.14733161E+04 F= -.16005904E+04 E0= -.16005725E+04 EK= 0.57565E+02 SP= 0.70E+02 SK= 0.86E-02
Information: wavefunction orthogonal band 1209 0.8740
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160018213020E+04 0.40830E+00 -0.15570E+00 2420 0.907E-01 0.663E-01
RMM: 2 -0.160027301146E+04 -0.90881E-01 -0.35876E-01 2889 0.329E-01 0.132E+00
RMM: 3 -0.160040979440E+04 -0.13678E+00 -0.63475E-02 2639 0.140E-01 0.266E+00
RMM: 4 -0.160074596278E+04 -0.33617E+00 -0.57075E-02 2514 0.125E-01 0.443E+00
RMM: 5 -0.160029515346E+04 0.45081E+00 -0.28422E-02 2511 0.970E-02 0.143E+00
RMM: 6 -0.160022423352E+04 0.70920E-01 -0.12124E-02 2485 0.669E-02 0.522E-01
RMM: 7 -0.160023320994E+04 -0.89764E-02 -0.76656E-03 2605 0.438E-02 0.511E-01
RMM: 8 -0.160023285363E+04 0.35631E-03 -0.59147E-03 2607 0.372E-02 0.600E-01
RMM: 9 -0.160021994183E+04 0.12912E-01 -0.27878E-03 2503 0.318E-02 0.261E-01
RMM: 10 -0.160021947439E+04 0.46743E-03 -0.16993E-03 2513 0.254E-02 0.190E-01
RMM: 11 -0.160021915990E+04 0.31449E-03 -0.82215E-04 2449 0.193E-02 0.114E-01
RMM: 12 -0.160021904199E+04 0.11791E-03 -0.29754E-04 2423 0.119E-02 0.735E-02
RMM: 13 -0.160021895661E+04 0.85381E-04 -0.11088E-04 2320 0.665E-03 0.549E-02
RMM: 14 -0.160021890296E+04 0.53644E-04 -0.43840E-05 1816 0.419E-03 0.273E-02
RMM: 15 -0.160021889341E+04 0.95570E-05 -0.20755E-05 1501 0.286E-03
1850 T= 1537. E= -.14733129E+04 F= -.16002189E+04 E0= -.16001990E+04 EK= 0.57014E+02 SP= 0.70E+02 SK= 0.14E-01
Information: wavefunction orthogonal band 1210 0.8728
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159964639300E+04 0.57251E+00 -0.14662E+00 2420 0.879E-01 0.706E-01
RMM: 2 -0.159977566187E+04 -0.12927E+00 -0.34564E-01 2879 0.322E-01 0.185E+00
RMM: 3 -0.159981127716E+04 -0.35615E-01 -0.59971E-02 2640 0.137E-01 0.230E+00
RMM: 4 -0.159982869895E+04 -0.17422E-01 -0.38638E-02 2508 0.108E-01 0.214E+00
RMM: 5 -0.159980413959E+04 0.24559E-01 -0.20743E-02 2526 0.815E-02 0.198E+00
RMM: 6 -0.159969688622E+04 0.10725E+00 -0.10639E-02 2507 0.569E-02 0.648E-01
RMM: 7 -0.159968994269E+04 0.69435E-02 -0.66464E-03 2548 0.453E-02 0.456E-01
RMM: 8 -0.159970229767E+04 -0.12355E-01 -0.64423E-03 2655 0.380E-02 0.699E-01
RMM: 9 -0.159968365689E+04 0.18641E-01 -0.37905E-03 2593 0.329E-02 0.272E-01
RMM: 10 -0.159968239188E+04 0.12650E-02 -0.16841E-03 2486 0.259E-02 0.186E-01
RMM: 11 -0.159968202328E+04 0.36860E-03 -0.77789E-04 2457 0.184E-02 0.120E-01
RMM: 12 -0.159968182202E+04 0.20126E-03 -0.26549E-04 2402 0.111E-02 0.635E-02
RMM: 13 -0.159968176295E+04 0.59072E-04 -0.84621E-05 2273 0.603E-03 0.378E-02
RMM: 14 -0.159968175075E+04 0.12198E-04 -0.55940E-05 1909 0.366E-03 0.277E-02
RMM: 15 -0.159968172837E+04 0.22378E-04 -0.17027E-05 1457 0.257E-03 0.158E-02
RMM: 16 -0.159968172467E+04 0.37069E-05 -0.68124E-06 1372 0.168E-03
1851 T= 1517. E= -.14733012E+04 F= -.15996817E+04 E0= -.15996577E+04 EK= 0.56273E+02 SP= 0.70E+02 SK= 0.17E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159905783457E+04 0.62389E+00 -0.14342E+00 2420 0.864E-01 0.648E-01
RMM: 2 -0.159913620033E+04 -0.78366E-01 -0.34933E-01 2901 0.317E-01 0.109E+00
RMM: 3 -0.159937535256E+04 -0.23915E+00 -0.62853E-02 2644 0.137E-01 0.331E+00
RMM: 4 -0.159936031816E+04 0.15034E-01 -0.52990E-02 2544 0.117E-01 0.205E+00
RMM: 5 -0.159938379773E+04 -0.23480E-01 -0.36861E-02 2544 0.983E-02 0.373E+00
RMM: 6 -0.159910122869E+04 0.28257E+00 -0.21721E-02 2525 0.840E-02 0.605E-01
RMM: 7 -0.159910212385E+04 -0.89515E-03 -0.99232E-03 2537 0.559E-02 0.441E-01
RMM: 8 -0.159911106646E+04 -0.89426E-02 -0.65096E-03 2567 0.405E-02 0.706E-01
RMM: 9 -0.159909504908E+04 0.16017E-01 -0.31790E-03 2492 0.331E-02 0.243E-01
RMM: 10 -0.159909460017E+04 0.44891E-03 -0.16338E-03 2467 0.261E-02 0.215E-01
RMM: 11 -0.159909446494E+04 0.13523E-03 -0.78884E-04 2439 0.190E-02 0.167E-01
RMM: 12 -0.159909402277E+04 0.44217E-03 -0.33891E-04 2410 0.124E-02 0.858E-02
RMM: 13 -0.159909393654E+04 0.86227E-04 -0.11912E-04 2313 0.728E-03 0.456E-02
RMM: 14 -0.159909390204E+04 0.34497E-04 -0.50212E-05 1849 0.424E-03 0.261E-02
RMM: 15 -0.159909389424E+04 0.78035E-05 -0.21676E-05 1527 0.278E-03
1852 T= 1496. E= -.14732782E+04 F= -.15990939E+04 E0= -.15990659E+04 EK= 0.55481E+02 SP= 0.70E+02 SK= 0.18E-01
Information: wavefunction orthogonal band 1208 0.8823
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159869213975E+04 0.40176E+00 -0.13900E+00 2420 0.855E-01 0.610E-01
RMM: 2 -0.159884354518E+04 -0.15141E+00 -0.33988E-01 2896 0.312E-01 0.170E+00
RMM: 3 -0.159882148415E+04 0.22061E-01 -0.57262E-02 2617 0.134E-01 0.202E+00
RMM: 4 -0.159918696937E+04 -0.36549E+00 -0.50568E-02 2574 0.111E-01 0.354E+00
RMM: 5 -0.159888280336E+04 0.30417E+00 -0.34575E-02 2540 0.980E-02 0.258E+00
RMM: 6 -0.159873109222E+04 0.15171E+00 -0.16547E-02 2509 0.773E-02 0.412E-01
RMM: 7 -0.159874532332E+04 -0.14231E-01 -0.82867E-03 2594 0.457E-02 0.583E-01
RMM: 8 -0.159873231790E+04 0.13005E-01 -0.52226E-03 2539 0.381E-02 0.517E-01
RMM: 9 -0.159872769770E+04 0.46202E-02 -0.25055E-03 2483 0.312E-02 0.237E-01
RMM: 10 -0.159872714804E+04 0.54966E-03 -0.14492E-03 2470 0.244E-02 0.180E-01
RMM: 11 -0.159872690258E+04 0.24545E-03 -0.66238E-04 2436 0.174E-02 0.120E-01
RMM: 12 -0.159872671281E+04 0.18977E-03 -0.26435E-04 2394 0.107E-02 0.934E-02
RMM: 13 -0.159872656893E+04 0.14388E-03 -0.10698E-04 2327 0.668E-03 0.416E-02
RMM: 14 -0.159872654823E+04 0.20700E-04 -0.46199E-05 1769 0.394E-03 0.273E-02
RMM: 15 -0.159872654223E+04 0.60031E-05 -0.17970E-05 1455 0.263E-03
1853 T= 1480. E= -.14732617E+04 F= -.15987265E+04 E0= -.15986950E+04 EK= 0.54909E+02 SP= 0.71E+02 SK= 0.17E-01
Information: wavefunction orthogonal band 1205 0.8936
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159874204078E+04 -0.15493E-01 -0.13042E+00 2420 0.824E-01 0.582E-01
RMM: 2 -0.159885943078E+04 -0.11739E+00 -0.33839E-01 2918 0.306E-01 0.151E+00
RMM: 3 -0.159888395773E+04 -0.24527E-01 -0.54189E-02 2633 0.130E-01 0.223E+00
RMM: 4 -0.159912463828E+04 -0.24068E+00 -0.45207E-02 2633 0.102E-01 0.279E+00
RMM: 5 -0.159893635027E+04 0.18829E+00 -0.30249E-02 2536 0.913E-02 0.255E+00
RMM: 6 -0.159878285828E+04 0.15349E+00 -0.18156E-02 2535 0.770E-02 0.581E-01
RMM: 7 -0.159877851656E+04 0.43417E-02 -0.58517E-03 2514 0.454E-02 0.322E-01
RMM: 8 -0.159879139826E+04 -0.12882E-01 -0.44808E-03 2565 0.340E-02 0.574E-01
RMM: 9 -0.159877725449E+04 0.14144E-01 -0.25170E-03 2526 0.275E-02 0.258E-01
RMM: 10 -0.159877663511E+04 0.61938E-03 -0.13816E-03 2497 0.229E-02 0.188E-01
RMM: 11 -0.159877658589E+04 0.49219E-04 -0.64968E-04 2461 0.167E-02 0.126E-01
RMM: 12 -0.159877618588E+04 0.40000E-03 -0.30896E-04 2442 0.112E-02 0.785E-02
RMM: 13 -0.159877607614E+04 0.10975E-03 -0.10336E-04 2300 0.691E-03 0.370E-02
RMM: 14 -0.159877606130E+04 0.14834E-04 -0.41084E-05 1722 0.390E-03 0.245E-02
RMM: 15 -0.159877605506E+04 0.62453E-05 -0.17886E-05 1461 0.250E-03
1854 T= 1476. E= -.14732623E+04 F= -.15987761E+04 E0= -.15987413E+04 EK= 0.54756E+02 SP= 0.71E+02 SK= 0.14E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159918390633E+04 -0.40785E+00 -0.13580E+00 2420 0.844E-01 0.631E-01
RMM: 2 -0.159938617493E+04 -0.20227E+00 -0.35874E-01 2921 0.313E-01 0.255E+00
RMM: 3 -0.159927320933E+04 0.11297E+00 -0.56517E-02 2621 0.135E-01 0.158E+00
RMM: 4 -0.159941802873E+04 -0.14482E+00 -0.39302E-02 2540 0.106E-01 0.260E+00
RMM: 5 -0.159931407917E+04 0.10395E+00 -0.19531E-02 2516 0.771E-02 0.154E+00
RMM: 6 -0.159922509488E+04 0.88984E-01 -0.90161E-03 2492 0.553E-02 0.512E-01
RMM: 7 -0.159922302639E+04 0.20685E-02 -0.44326E-03 2528 0.388E-02 0.385E-01
RMM: 8 -0.159923575676E+04 -0.12730E-01 -0.42569E-03 2615 0.327E-02 0.532E-01
RMM: 9 -0.159922266861E+04 0.13088E-01 -0.27522E-03 2593 0.270E-02 0.281E-01
RMM: 10 -0.159922084820E+04 0.18204E-02 -0.14266E-03 2509 0.232E-02 0.165E-01
RMM: 11 -0.159922052559E+04 0.32261E-03 -0.62599E-04 2455 0.163E-02 0.130E-01
RMM: 12 -0.159922012984E+04 0.39575E-03 -0.24241E-04 2380 0.103E-02 0.622E-02
RMM: 13 -0.159922004824E+04 0.81603E-04 -0.78362E-05 2260 0.584E-03 0.315E-02
RMM: 14 -0.159922003656E+04 0.11674E-04 -0.32051E-05 1658 0.337E-03 0.255E-02
RMM: 15 -0.159922003194E+04 0.46231E-05 -0.12768E-05 1375 0.223E-03
1855 T= 1483. E= -.14732791E+04 F= -.15992200E+04 E0= -.15991842E+04 EK= 0.55004E+02 SP= 0.71E+02 SK= 0.11E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159984967243E+04 -0.62964E+00 -0.14903E+00 2420 0.883E-01 0.669E-01
RMM: 2 -0.160013615923E+04 -0.28649E+00 -0.40628E-01 2911 0.327E-01 0.302E+00
RMM: 3 -0.159993713676E+04 0.19902E+00 -0.65127E-02 2588 0.145E-01 0.145E+00
RMM: 4 -0.160074457535E+04 -0.80744E+00 -0.72747E-02 2577 0.127E-01 0.459E+00
RMM: 5 -0.159997372732E+04 0.77085E+00 -0.41527E-02 2533 0.110E-01 0.192E+00
RMM: 6 -0.159989526535E+04 0.78462E-01 -0.17241E-02 2506 0.771E-02 0.481E-01
RMM: 7 -0.159990439573E+04 -0.91304E-02 -0.78336E-03 2583 0.474E-02 0.615E-01
RMM: 8 -0.159989850420E+04 0.58915E-02 -0.55522E-03 2548 0.383E-02 0.568E-01
RMM: 9 -0.159989089544E+04 0.76088E-02 -0.22637E-03 2468 0.300E-02 0.230E-01
RMM: 10 -0.159989075562E+04 0.13982E-03 -0.14271E-03 2478 0.239E-02 0.193E-01
RMM: 11 -0.159989055964E+04 0.19598E-03 -0.66807E-04 2428 0.177E-02 0.127E-01
RMM: 12 -0.159989042724E+04 0.13240E-03 -0.28068E-04 2377 0.110E-02 0.916E-02
RMM: 13 -0.159989029427E+04 0.13297E-03 -0.11057E-04 2311 0.690E-03 0.414E-02
RMM: 14 -0.159989027288E+04 0.21399E-04 -0.49575E-05 1820 0.411E-03 0.245E-02
RMM: 15 -0.159989026536E+04 0.75151E-05 -0.20458E-05 1515 0.271E-03
1856 T= 1496. E= -.14732938E+04 F= -.15998903E+04 E0= -.15998559E+04 EK= 0.55494E+02 SP= 0.71E+02 SK= 0.99E-02
Information: wavefunction orthogonal band 1206 0.8955
Information: wavefunction orthogonal band 1207 0.8601
Information: wavefunction orthogonal band 1209 0.8941
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160054987774E+04 -0.65960E+00 -0.14262E+00 2420 0.869E-01 0.675E-01
RMM: 2 -0.160081775778E+04 -0.26788E+00 -0.37363E-01 2903 0.320E-01 0.291E+00
RMM: 3 -0.160065103817E+04 0.16672E+00 -0.65586E-02 2588 0.145E-01 0.159E+00
RMM: 4 -0.160159223111E+04 -0.94119E+00 -0.79647E-02 2605 0.128E-01 0.509E+00
RMM: 5 -0.160070289852E+04 0.88933E+00 -0.51406E-02 2560 0.121E-01 0.216E+00
RMM: 6 -0.160059397966E+04 0.10892E+00 -0.20528E-02 2505 0.841E-02 0.572E-01
RMM: 7 -0.160059146463E+04 0.25150E-02 -0.86543E-03 2573 0.500E-02 0.449E-01
RMM: 8 -0.160060078643E+04 -0.93218E-02 -0.48914E-03 2535 0.366E-02 0.523E-01
RMM: 9 -0.160058976242E+04 0.11024E-01 -0.26132E-03 2502 0.279E-02 0.256E-01
RMM: 10 -0.160058808156E+04 0.16809E-02 -0.13136E-03 2458 0.232E-02 0.189E-01
RMM: 11 -0.160058798003E+04 0.10153E-03 -0.69257E-04 2450 0.172E-02 0.144E-01
RMM: 12 -0.160058766377E+04 0.31626E-03 -0.29765E-04 2411 0.116E-02 0.879E-02
RMM: 13 -0.160058752849E+04 0.13528E-03 -0.13204E-04 2324 0.742E-03 0.432E-02
RMM: 14 -0.160058749517E+04 0.33328E-04 -0.50525E-05 1879 0.438E-03 0.231E-02
RMM: 15 -0.160058749011E+04 0.50558E-05 -0.23337E-05 1559 0.277E-03
1857 T= 1510. E= -.14733028E+04 F= -.16005875E+04 E0= -.16005543E+04 EK= 0.56019E+02 SP= 0.71E+02 SK= 0.10E-01
Information: wavefunction orthogonal band 1210 0.8693
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160110288899E+04 -0.51539E+00 -0.13373E+00 2420 0.851E-01 0.653E-01
RMM: 2 -0.160130295004E+04 -0.20006E+00 -0.33220E-01 2910 0.308E-01 0.245E+00
RMM: 3 -0.160121018299E+04 0.92767E-01 -0.58775E-02 2614 0.136E-01 0.182E+00
RMM: 4 -0.160188186464E+04 -0.67168E+00 -0.64732E-02 2550 0.127E-01 0.494E+00
RMM: 5 -0.160119492002E+04 0.68694E+00 -0.35216E-02 2518 0.104E-01 0.124E+00
RMM: 6 -0.160114365342E+04 0.51267E-01 -0.13063E-02 2490 0.696E-02 0.587E-01
RMM: 7 -0.160114014934E+04 0.35041E-02 -0.49699E-03 2507 0.413E-02 0.389E-01
RMM: 8 -0.160115721710E+04 -0.17068E-01 -0.54644E-03 2624 0.344E-02 0.689E-01
RMM: 9 -0.160113708653E+04 0.20131E-01 -0.27137E-03 2540 0.289E-02 0.211E-01
RMM: 10 -0.160113722348E+04 -0.13696E-03 -0.15279E-03 2532 0.225E-02 0.187E-01
RMM: 11 -0.160113697085E+04 0.25263E-03 -0.79505E-04 2484 0.176E-02 0.164E-01
RMM: 12 -0.160113646693E+04 0.50392E-03 -0.35217E-04 2429 0.127E-02 0.721E-02
RMM: 13 -0.160113640750E+04 0.59435E-04 -0.11143E-04 2309 0.723E-03 0.467E-02
RMM: 14 -0.160113637977E+04 0.27725E-04 -0.45538E-05 1793 0.408E-03 0.292E-02
RMM: 15 -0.160113637397E+04 0.58083E-05 -0.17537E-05 1440 0.261E-03
1858 T= 1520. E= -.14733118E+04 F= -.16011364E+04 E0= -.16011006E+04 EK= 0.56385E+02 SP= 0.71E+02 SK= 0.12E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160141930628E+04 -0.28293E+00 -0.13101E+00 2420 0.843E-01 0.655E-01
RMM: 2 -0.160149361881E+04 -0.74313E-01 -0.31919E-01 2907 0.303E-01 0.865E-01
RMM: 3 -0.160180217737E+04 -0.30856E+00 -0.68069E-02 2640 0.138E-01 0.333E+00
RMM: 4 -0.160165849625E+04 0.14368E+00 -0.50484E-02 2505 0.122E-01 0.232E+00
RMM: 5 -0.160205059822E+04 -0.39210E+00 -0.49246E-02 2598 0.109E-01 0.524E+00
RMM: 6 -0.160146285989E+04 0.58774E+00 -0.27536E-02 2530 0.950E-02 0.622E-01
RMM: 7 -0.160146610895E+04 -0.32491E-02 -0.12190E-02 2553 0.615E-02 0.523E-01
RMM: 8 -0.160145848372E+04 0.76252E-02 -0.50266E-03 2493 0.385E-02 0.543E-01
RMM: 9 -0.160145233221E+04 0.61515E-02 -0.20555E-03 2435 0.291E-02 0.207E-01
RMM: 10 -0.160145240016E+04 -0.67955E-04 -0.12085E-03 2450 0.227E-02 0.204E-01
RMM: 11 -0.160145246582E+04 -0.65655E-04 -0.80924E-04 2489 0.183E-02 0.172E-01
RMM: 12 -0.160145209736E+04 0.36846E-03 -0.41222E-04 2454 0.135E-02 0.110E-01
RMM: 13 -0.160145192822E+04 0.16913E-03 -0.16311E-04 2323 0.838E-03 0.565E-02
RMM: 14 -0.160145190493E+04 0.23295E-04 -0.67161E-05 2094 0.489E-03 0.417E-02
RMM: 15 -0.160145188253E+04 0.22398E-04 -0.34356E-05 1668 0.328E-03 0.240E-02
RMM: 16 -0.160145186997E+04 0.12564E-04 -0.13091E-05 1382 0.224E-03 0.143E-02
RMM: 17 -0.160145186752E+04 0.24485E-05 -0.58338E-06 1367 0.153E-03
1859 T= 1523. E= -.14733105E+04 F= -.16014519E+04 E0= -.16014120E+04 EK= 0.56509E+02 SP= 0.72E+02 SK= 0.15E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160150474426E+04 -0.52874E-01 -0.13355E+00 2420 0.830E-01 0.623E-01
RMM: 2 -0.160163307910E+04 -0.12833E+00 -0.35428E-01 2920 0.309E-01 0.171E+00
RMM: 3 -0.160165103475E+04 -0.17956E-01 -0.58684E-02 2603 0.136E-01 0.206E+00
RMM: 4 -0.160216595742E+04 -0.51492E+00 -0.58646E-02 2599 0.117E-01 0.362E+00
RMM: 5 -0.160165611665E+04 0.50984E+00 -0.33240E-02 2527 0.981E-02 0.247E+00
RMM: 6 -0.160154426747E+04 0.11185E+00 -0.18546E-02 2547 0.773E-02 0.405E-01
RMM: 7 -0.160154589606E+04 -0.16286E-02 -0.62518E-03 2560 0.445E-02 0.371E-01
RMM: 8 -0.160155522177E+04 -0.93257E-02 -0.46036E-03 2556 0.338E-02 0.595E-01
RMM: 9 -0.160154249134E+04 0.12730E-01 -0.22757E-03 2499 0.277E-02 0.247E-01
RMM: 10 -0.160154233459E+04 0.15675E-03 -0.12428E-03 2498 0.216E-02 0.185E-01
RMM: 11 -0.160154207982E+04 0.25478E-03 -0.60998E-04 2444 0.163E-02 0.147E-01
RMM: 12 -0.160154182279E+04 0.25703E-03 -0.30140E-04 2428 0.115E-02 0.883E-02
RMM: 13 -0.160154170436E+04 0.11843E-03 -0.10390E-04 2298 0.689E-03 0.420E-02
RMM: 14 -0.160154168092E+04 0.23439E-04 -0.41816E-05 1743 0.401E-03 0.246E-02
RMM: 15 -0.160154168100E+04 -0.78333E-07 -0.15980E-05 1416 0.246E-03
1860 T= 1520. E= -.14733064E+04 F= -.16015417E+04 E0= -.16015016E+04 EK= 0.56388E+02 SP= 0.72E+02 SK= 0.18E-01
Information: wavefunction orthogonal band 1209 0.8943
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160135097137E+04 0.19071E+00 -0.13349E+00 2420 0.812E-01 0.633E-01
RMM: 2 -0.160142501341E+04 -0.74042E-01 -0.38125E-01 2944 0.310E-01 0.120E+00
RMM: 3 -0.160163686404E+04 -0.21185E+00 -0.60599E-02 2610 0.136E-01 0.327E+00
RMM: 4 -0.160162593626E+04 0.10928E-01 -0.41725E-02 2502 0.114E-01 0.316E+00
RMM: 5 -0.160147744912E+04 0.14849E+00 -0.20866E-02 2507 0.836E-02 0.129E+00
RMM: 6 -0.160139894352E+04 0.78506E-01 -0.92291E-03 2533 0.557E-02 0.535E-01
RMM: 7 -0.160139310223E+04 0.58413E-02 -0.45644E-03 2508 0.391E-02 0.333E-01
RMM: 8 -0.160139427151E+04 -0.11693E-02 -0.19730E-03 2446 0.276E-02 0.299E-01
RMM: 9 -0.160139825428E+04 -0.39828E-02 -0.20873E-03 2611 0.228E-02 0.399E-01
RMM: 10 -0.160139171244E+04 0.65418E-02 -0.14548E-03 2590 0.210E-02 0.187E-01
RMM: 11 -0.160139133974E+04 0.37270E-03 -0.67033E-04 2471 0.170E-02 0.129E-01
RMM: 12 -0.160139115118E+04 0.18855E-03 -0.27747E-04 2383 0.111E-02 0.822E-02
RMM: 13 -0.160139105214E+04 0.99044E-04 -0.84918E-05 2273 0.633E-03 0.293E-02
RMM: 14 -0.160139104381E+04 0.83266E-05 -0.29629E-05 1619 0.328E-03
1861 T= 1510. E= -.14733036E+04 F= -.16013910E+04 E0= -.16013564E+04 EK= 0.56008E+02 SP= 0.72E+02 SK= 0.20E-01
Information: wavefunction orthogonal band 1201 0.8815
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160094543079E+04 0.44562E+00 -0.13574E+00 2421 0.811E-01 0.609E-01
RMM: 2 -0.160107092174E+04 -0.12549E+00 -0.38666E-01 2934 0.312E-01 0.152E+00
RMM: 3 -0.160109923380E+04 -0.28312E-01 -0.58914E-02 2614 0.135E-01 0.231E+00
RMM: 4 -0.160137306233E+04 -0.27383E+00 -0.51218E-02 2575 0.114E-01 0.307E+00
RMM: 5 -0.160117253815E+04 0.20052E+00 -0.32222E-02 2522 0.953E-02 0.276E+00
RMM: 6 -0.160099318384E+04 0.17935E+00 -0.18558E-02 2523 0.793E-02 0.626E-01
RMM: 7 -0.160098857261E+04 0.46112E-02 -0.56613E-03 2501 0.467E-02 0.340E-01
RMM: 8 -0.160099980557E+04 -0.11233E-01 -0.50396E-03 2577 0.345E-02 0.600E-01
RMM: 9 -0.160098654339E+04 0.13262E-01 -0.24204E-03 2506 0.279E-02 0.235E-01
RMM: 10 -0.160098597865E+04 0.56474E-03 -0.10896E-03 2460 0.213E-02 0.142E-01
RMM: 11 -0.160098603213E+04 -0.53485E-04 -0.60979E-04 2442 0.163E-02 0.120E-01
RMM: 12 -0.160098585364E+04 0.17849E-03 -0.26419E-04 2408 0.110E-02 0.633E-02
RMM: 13 -0.160098578606E+04 0.67585E-04 -0.95770E-05 2345 0.583E-03 0.442E-02
RMM: 14 -0.160098572975E+04 0.56310E-04 -0.39822E-05 1714 0.360E-03 0.204E-02
RMM: 15 -0.160098572668E+04 0.30707E-05 -0.12837E-05 1374 0.226E-03
1862 T= 1492. E= -.14733008E+04 F= -.16009857E+04 E0= -.16009590E+04 EK= 0.55367E+02 SP= 0.72E+02 SK= 0.20E-01
Information: wavefunction orthogonal band 1208 0.8567
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160027907627E+04 0.70665E+00 -0.13437E+00 2420 0.803E-01 0.574E-01
RMM: 2 -0.160036006255E+04 -0.80986E-01 -0.38472E-01 2941 0.310E-01 0.120E+00
RMM: 3 -0.160044503444E+04 -0.84972E-01 -0.55835E-02 2621 0.132E-01 0.230E+00
RMM: 4 -0.160077378539E+04 -0.32875E+00 -0.42308E-02 2579 0.106E-01 0.352E+00
RMM: 5 -0.160036500221E+04 0.40878E+00 -0.21633E-02 2493 0.840E-02 0.148E+00
RMM: 6 -0.160032809034E+04 0.36912E-01 -0.12344E-02 2528 0.635E-02 0.512E-01
RMM: 7 -0.160032146168E+04 0.66287E-02 -0.39946E-03 2494 0.381E-02 0.336E-01
RMM: 8 -0.160032984189E+04 -0.83802E-02 -0.31525E-03 2541 0.294E-02 0.513E-01
RMM: 9 -0.160032129699E+04 0.85449E-02 -0.22804E-03 2561 0.258E-02 0.268E-01
RMM: 10 -0.160031982741E+04 0.14696E-02 -0.11119E-03 2482 0.212E-02 0.177E-01
RMM: 11 -0.160031969009E+04 0.13732E-03 -0.59216E-04 2442 0.164E-02 0.108E-01
RMM: 12 -0.160031955321E+04 0.13688E-03 -0.22483E-04 2378 0.104E-02 0.657E-02
RMM: 13 -0.160031948877E+04 0.64438E-04 -0.76562E-05 2249 0.560E-03 0.367E-02
RMM: 14 -0.160031946994E+04 0.18831E-04 -0.26546E-05 1614 0.314E-03 0.203E-02
RMM: 15 -0.160031946490E+04 0.50406E-05 -0.10870E-05 1373 0.208E-03
1863 T= 1468. E= -.14732960E+04 F= -.16003195E+04 E0= -.16002986E+04 EK= 0.54476E+02 SP= 0.73E+02 SK= 0.17E-01
Information: wavefunction orthogonal band 1206 0.8968
Information: wavefunction orthogonal band 1207 0.8957
Information: wavefunction orthogonal band 1208 0.8759
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159940609468E+04 0.91338E+00 -0.12613E+00 2421 0.789E-01 0.549E-01
RMM: 2 -0.159944372879E+04 -0.37634E-01 -0.33978E-01 2929 0.300E-01 0.469E-01
RMM: 3 -0.159997782304E+04 -0.53409E+00 -0.71078E-02 2577 0.143E-01 0.414E+00
RMM: 4 -0.159948649401E+04 0.49133E+00 -0.35132E-02 2449 0.110E-01 0.106E+00
RMM: 5 -0.159952339320E+04 -0.36899E-01 -0.15697E-02 2601 0.696E-02 0.177E+00
RMM: 6 -0.159945812177E+04 0.65271E-01 -0.71646E-03 2507 0.456E-02 0.792E-01
RMM: 7 -0.159944570881E+04 0.12413E-01 -0.43308E-03 2511 0.386E-02 0.317E-01
RMM: 8 -0.159945686991E+04 -0.11161E-01 -0.41555E-03 2623 0.312E-02 0.611E-01
RMM: 9 -0.159944244073E+04 0.14429E-01 -0.21151E-03 2532 0.261E-02 0.203E-01
RMM: 10 -0.159944233913E+04 0.10160E-03 -0.10590E-03 2490 0.204E-02 0.189E-01
RMM: 11 -0.159944218990E+04 0.14923E-03 -0.65172E-04 2470 0.170E-02 0.143E-01
RMM: 12 -0.159944194694E+04 0.24296E-03 -0.31049E-04 2418 0.120E-02 0.720E-02
RMM: 13 -0.159944189517E+04 0.51769E-04 -0.93464E-05 2294 0.659E-03 0.386E-02
RMM: 14 -0.159944187745E+04 0.17721E-04 -0.38752E-05 1695 0.352E-03 0.215E-02
RMM: 15 -0.159944187745E+04 0.19645E-08 -0.12085E-05 1374 0.218E-03
1864 T= 1440. E= -.14732796E+04 F= -.15994419E+04 E0= -.15994241E+04 EK= 0.53418E+02 SP= 0.73E+02 SK= 0.11E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159856543646E+04 0.87644E+00 -0.13156E+00 2420 0.806E-01 0.540E-01
RMM: 2 -0.159880776620E+04 -0.24233E+00 -0.35602E-01 2902 0.310E-01 0.283E+00
RMM: 3 -0.159862483101E+04 0.18294E+00 -0.54669E-02 2613 0.133E-01 0.106E+00
RMM: 4 -0.159877681156E+04 -0.15198E+00 -0.41402E-02 2670 0.953E-02 0.154E+00
RMM: 5 -0.159877724760E+04 -0.43605E-03 -0.23129E-02 2525 0.767E-02 0.279E+00
RMM: 6 -0.159860643719E+04 0.17081E+00 -0.13456E-02 2519 0.659E-02 0.502E-01
RMM: 7 -0.159860209429E+04 0.43429E-02 -0.61901E-03 2560 0.437E-02 0.283E-01
RMM: 8 -0.159860857100E+04 -0.64767E-02 -0.35312E-03 2519 0.330E-02 0.516E-01
RMM: 9 -0.159860505339E+04 0.35176E-02 -0.24923E-03 2532 0.278E-02 0.316E-01
RMM: 10 -0.159860169244E+04 0.33609E-02 -0.12989E-03 2493 0.220E-02 0.170E-01
RMM: 11 -0.159860143922E+04 0.25322E-03 -0.62979E-04 2466 0.155E-02 0.113E-01
RMM: 12 -0.159860088666E+04 0.55257E-03 -0.23450E-04 2416 0.976E-03 0.521E-02
RMM: 13 -0.159860081945E+04 0.67207E-04 -0.71452E-05 2209 0.550E-03 0.346E-02
RMM: 14 -0.159860080699E+04 0.12458E-04 -0.28636E-05 1610 0.320E-03 0.232E-02
RMM: 15 -0.159860079888E+04 0.81152E-05 -0.13314E-05 1384 0.222E-03
1865 T= 1414. E= -.14732444E+04 F= -.15986008E+04 E0= -.15985851E+04 EK= 0.52472E+02 SP= 0.73E+02 SK= 0.43E-02
Information: wavefunction orthogonal band 1210 0.8979
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159817535617E+04 0.42545E+00 -0.13262E+00 2420 0.816E-01 0.562E-01
RMM: 2 -0.159847711889E+04 -0.30176E+00 -0.36014E-01 2902 0.311E-01 0.310E+00
RMM: 3 -0.159823042600E+04 0.24669E+00 -0.57314E-02 2610 0.136E-01 0.108E+00
RMM: 4 -0.159831907561E+04 -0.88650E-01 -0.39363E-02 2604 0.101E-01 0.145E+00
RMM: 5 -0.159824963985E+04 0.69436E-01 -0.14252E-02 2451 0.697E-02 0.103E+00
RMM: 6 -0.159822203679E+04 0.27603E-01 -0.58473E-03 2564 0.402E-02 0.752E-01
RMM: 7 -0.159821870526E+04 0.33315E-02 -0.54822E-03 2604 0.381E-02 0.489E-01
RMM: 8 -0.159821794752E+04 0.75774E-03 -0.39671E-03 2615 0.317E-02 0.502E-01
RMM: 9 -0.159821168886E+04 0.62587E-02 -0.22672E-03 2523 0.290E-02 0.236E-01
RMM: 10 -0.159821127892E+04 0.40994E-03 -0.12613E-03 2491 0.227E-02 0.164E-01
RMM: 11 -0.159821074513E+04 0.53379E-03 -0.58495E-04 2460 0.152E-02 0.104E-01
RMM: 12 -0.159821051112E+04 0.23401E-03 -0.19225E-04 2380 0.933E-03 0.512E-02
RMM: 13 -0.159821044638E+04 0.64741E-04 -0.63780E-05 2061 0.492E-03 0.286E-02
RMM: 14 -0.159821043783E+04 0.85518E-05 -0.26769E-05 1600 0.305E-03
1866 T= 1403. E= -.14732281E+04 F= -.15982104E+04 E0= -.15981971E+04 EK= 0.52032E+02 SP= 0.73E+02 SK= 0.23E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159839559214E+04 -0.18515E+00 -0.12243E+00 2420 0.784E-01 0.550E-01
RMM: 2 -0.159870228734E+04 -0.30670E+00 -0.35215E-01 2914 0.301E-01 0.326E+00
RMM: 3 -0.159844634502E+04 0.25594E+00 -0.54808E-02 2566 0.135E-01 0.961E-01
RMM: 4 -0.159859025525E+04 -0.14391E+00 -0.39115E-02 2574 0.102E-01 0.257E+00
RMM: 5 -0.159853433135E+04 0.55924E-01 -0.19383E-02 2509 0.758E-02 0.143E+00
RMM: 6 -0.159843424622E+04 0.10009E+00 -0.77295E-03 2499 0.515E-02 0.396E-01
RMM: 7 -0.159843727183E+04 -0.30256E-02 -0.53822E-03 2597 0.372E-02 0.389E-01
RMM: 8 -0.159844337343E+04 -0.61016E-02 -0.46339E-03 2644 0.325E-02 0.579E-01
RMM: 9 -0.159843130733E+04 0.12066E-01 -0.23282E-03 2538 0.272E-02 0.206E-01
RMM: 10 -0.159843067196E+04 0.63537E-03 -0.10685E-03 2476 0.205E-02 0.131E-01
RMM: 11 -0.159843047937E+04 0.19260E-03 -0.47824E-04 2441 0.141E-02 0.112E-01
RMM: 12 -0.159843027867E+04 0.20070E-03 -0.16537E-04 2316 0.885E-03 0.473E-02
RMM: 13 -0.159843025711E+04 0.21559E-04 -0.61498E-05 1999 0.470E-03 0.249E-02
RMM: 14 -0.159843025070E+04 0.64134E-05 -0.20409E-05 1505 0.278E-03
1867 T= 1408. E= -.14732517E+04 F= -.15984303E+04 E0= -.15984187E+04 EK= 0.52247E+02 SP= 0.73E+02 SK= 0.14E-02
Information: wavefunction orthogonal band 1208 0.8766
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159888161758E+04 -0.45136E+00 -0.12329E+00 2421 0.783E-01 0.556E-01
RMM: 2 -0.159903139818E+04 -0.14978E+00 -0.34438E-01 2926 0.299E-01 0.199E+00
RMM: 3 -0.159896466219E+04 0.66736E-01 -0.48896E-02 2622 0.125E-01 0.150E+00
RMM: 4 -0.159903236330E+04 -0.67701E-01 -0.34547E-02 2556 0.987E-02 0.165E+00
RMM: 5 -0.159909134706E+04 -0.58984E-01 -0.20388E-02 2522 0.752E-02 0.245E+00
RMM: 6 -0.159892125667E+04 0.17009E+00 -0.10888E-02 2508 0.593E-02 0.572E-01
RMM: 7 -0.159891737699E+04 0.38797E-02 -0.38184E-03 2479 0.398E-02 0.278E-01
RMM: 8 -0.159893618594E+04 -0.18809E-01 -0.41492E-03 2604 0.307E-02 0.615E-01
RMM: 9 -0.159891741194E+04 0.18774E-01 -0.27142E-03 2597 0.270E-02 0.214E-01
RMM: 10 -0.159891745098E+04 -0.39045E-04 -0.11993E-03 2503 0.206E-02 0.169E-01
RMM: 11 -0.159891683580E+04 0.61518E-03 -0.63203E-04 2488 0.154E-02 0.126E-01
RMM: 12 -0.159891645823E+04 0.37756E-03 -0.24375E-04 2391 0.102E-02 0.636E-02
RMM: 13 -0.159891639657E+04 0.61664E-04 -0.76605E-05 2239 0.590E-03 0.356E-02
RMM: 14 -0.159891638254E+04 0.14026E-04 -0.29279E-05 1635 0.326E-03 0.221E-02
RMM: 15 -0.159891637910E+04 0.34433E-05 -0.12037E-05 1375 0.218E-03
1868 T= 1423. E= -.14732874E+04 F= -.15989164E+04 E0= -.15989050E+04 EK= 0.52795E+02 SP= 0.73E+02 SK= 0.70E-02
Information: wavefunction orthogonal band 1205 0.8887
Information: wavefunction orthogonal band 1206 0.8846
Information: wavefunction orthogonal band 1210 0.8738
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159912646599E+04 -0.21008E+00 -0.12650E+00 2420 0.800E-01 0.607E-01
RMM: 2 -0.159916944920E+04 -0.42983E-01 -0.31601E-01 2901 0.298E-01 0.728E-01
RMM: 3 -0.159963221229E+04 -0.46276E+00 -0.66119E-02 2617 0.138E-01 0.435E+00
RMM: 4 -0.159925864049E+04 0.37357E+00 -0.33446E-02 2468 0.108E-01 0.155E+00
RMM: 5 -0.159926422188E+04 -0.55814E-02 -0.16909E-02 2527 0.727E-02 0.190E+00
RMM: 6 -0.159916955275E+04 0.94669E-01 -0.94301E-03 2507 0.540E-02 0.596E-01
RMM: 7 -0.159916447041E+04 0.50823E-02 -0.47818E-03 2500 0.411E-02 0.438E-01
RMM: 8 -0.159917242047E+04 -0.79501E-02 -0.45132E-03 2620 0.329E-02 0.575E-01
RMM: 9 -0.159915988649E+04 0.12534E-01 -0.22582E-03 2526 0.269E-02 0.224E-01
RMM: 10 -0.159915976504E+04 0.12145E-03 -0.12352E-03 2506 0.218E-02 0.191E-01
RMM: 11 -0.159915950363E+04 0.26141E-03 -0.77438E-04 2503 0.177E-02 0.138E-01
RMM: 12 -0.159915933696E+04 0.16667E-03 -0.31476E-04 2435 0.118E-02 0.899E-02
RMM: 13 -0.159915918399E+04 0.15297E-03 -0.10740E-04 2297 0.689E-03 0.397E-02
RMM: 14 -0.159915915755E+04 0.26436E-04 -0.36193E-05 1675 0.363E-03 0.217E-02
RMM: 15 -0.159915915544E+04 0.21163E-05 -0.13369E-05 1374 0.226E-03
1869 T= 1434. E= -.14733040E+04 F= -.15991592E+04 E0= -.15991484E+04 EK= 0.53187E+02 SP= 0.73E+02 SK= 0.15E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159891660685E+04 0.24255E+00 -0.12678E+00 2421 0.795E-01 0.604E-01
RMM: 2 -0.159896497552E+04 -0.48369E-01 -0.31771E-01 2903 0.299E-01 0.840E-01
RMM: 3 -0.159932400040E+04 -0.35902E+00 -0.62223E-02 2611 0.136E-01 0.363E+00
RMM: 4 -0.159913792339E+04 0.18608E+00 -0.32409E-02 2477 0.105E-01 0.276E+00
RMM: 5 -0.159897249141E+04 0.16543E+00 -0.13557E-02 2485 0.698E-02 0.918E-01
RMM: 6 -0.159896185474E+04 0.10637E-01 -0.84797E-03 2529 0.527E-02 0.570E-01
RMM: 7 -0.159895437158E+04 0.74832E-02 -0.44378E-03 2502 0.366E-02 0.420E-01
RMM: 8 -0.159895327020E+04 0.11014E-02 -0.23527E-03 2491 0.290E-02 0.350E-01
RMM: 9 -0.159895670353E+04 -0.34333E-02 -0.24086E-03 2634 0.242E-02 0.431E-01
RMM: 10 -0.159895029873E+04 0.64048E-02 -0.15521E-03 2605 0.213E-02 0.184E-01
RMM: 11 -0.159894976868E+04 0.53005E-03 -0.70702E-04 2473 0.171E-02 0.122E-01
RMM: 12 -0.159894960223E+04 0.16645E-03 -0.34708E-04 2462 0.115E-02 0.908E-02
RMM: 13 -0.159894936257E+04 0.23966E-03 -0.11033E-04 2319 0.697E-03 0.430E-02
RMM: 14 -0.159894932997E+04 0.32604E-04 -0.37114E-05 1702 0.371E-03 0.248E-02
RMM: 15 -0.159894931676E+04 0.13203E-04 -0.16032E-05 1414 0.244E-03 0.172E-02
RMM: 16 -0.159894931275E+04 0.40110E-05 -0.79821E-06 1373 0.174E-03
1870 T= 1434. E= -.14733023E+04 F= -.15989493E+04 E0= -.15989414E+04 EK= 0.53203E+02 SP= 0.72E+02 SK= 0.26E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159834911932E+04 0.60020E+00 -0.12487E+00 2421 0.775E-01 0.566E-01
RMM: 2 -0.159844207313E+04 -0.92954E-01 -0.34736E-01 2923 0.300E-01 0.144E+00
RMM: 3 -0.159848153694E+04 -0.39464E-01 -0.49443E-02 2630 0.125E-01 0.201E+00
RMM: 4 -0.159862046972E+04 -0.13893E+00 -0.38425E-02 2597 0.971E-02 0.206E+00
RMM: 5 -0.159849697521E+04 0.12349E+00 -0.18583E-02 2501 0.735E-02 0.205E+00
RMM: 6 -0.159839059846E+04 0.10638E+00 -0.12348E-02 2535 0.618E-02 0.582E-01
RMM: 7 -0.159838920625E+04 0.13922E-02 -0.60458E-03 2518 0.445E-02 0.397E-01
RMM: 8 -0.159839816464E+04 -0.89584E-02 -0.46615E-03 2593 0.336E-02 0.617E-01
RMM: 9 -0.159838567881E+04 0.12486E-01 -0.26562E-03 2554 0.280E-02 0.229E-01
RMM: 10 -0.159838491833E+04 0.76048E-03 -0.11626E-03 2466 0.219E-02 0.174E-01
RMM: 11 -0.159838486161E+04 0.56719E-04 -0.69521E-04 2477 0.166E-02 0.119E-01
RMM: 12 -0.159838457045E+04 0.29117E-03 -0.29565E-04 2452 0.108E-02 0.853E-02
RMM: 13 -0.159838430468E+04 0.26577E-03 -0.10402E-04 2303 0.657E-03 0.341E-02
RMM: 14 -0.159838428412E+04 0.20558E-04 -0.34079E-05 1665 0.372E-03 0.174E-02
RMM: 15 -0.159838428132E+04 0.27970E-05 -0.13436E-05 1386 0.226E-03
1871 T= 1427. E= -.14732874E+04 F= -.15983843E+04 E0= -.15983806E+04 EK= 0.52934E+02 SP= 0.72E+02 SK= 0.39E-01
Information: wavefunction orthogonal band 1205 0.8914
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159765666231E+04 0.72762E+00 -0.12110E+00 2421 0.759E-01 0.538E-01
RMM: 2 -0.159780774015E+04 -0.15108E+00 -0.34872E-01 2926 0.298E-01 0.210E+00
RMM: 3 -0.159772356577E+04 0.84174E-01 -0.48310E-02 2630 0.124E-01 0.119E+00
RMM: 4 -0.159776531918E+04 -0.41753E-01 -0.26026E-02 2543 0.892E-02 0.180E+00
RMM: 5 -0.159775852321E+04 0.67960E-02 -0.13180E-02 2486 0.660E-02 0.145E+00
RMM: 6 -0.159770870555E+04 0.49818E-01 -0.64155E-03 2514 0.436E-02 0.609E-01
RMM: 7 -0.159769458727E+04 0.14118E-01 -0.37657E-03 2506 0.366E-02 0.373E-01
RMM: 8 -0.159770781296E+04 -0.13226E-01 -0.46724E-03 2684 0.338E-02 0.598E-01
RMM: 9 -0.159769392328E+04 0.13890E-01 -0.30164E-03 2635 0.277E-02 0.221E-01
RMM: 10 -0.159769295286E+04 0.97042E-03 -0.11876E-03 2487 0.213E-02 0.172E-01
RMM: 11 -0.159769233594E+04 0.61693E-03 -0.52418E-04 2440 0.147E-02 0.937E-02
RMM: 12 -0.159769216322E+04 0.17271E-03 -0.17250E-04 2310 0.876E-03 0.589E-02
RMM: 13 -0.159769210181E+04 0.61410E-04 -0.63754E-05 2090 0.497E-03 0.281E-02
RMM: 14 -0.159769208854E+04 0.13271E-04 -0.21973E-05 1540 0.287E-03 0.156E-02
RMM: 15 -0.159769208590E+04 0.26443E-05 -0.82415E-06 1372 0.175E-03
1872 T= 1418. E= -.14732780E+04 F= -.15976921E+04 E0= -.15976930E+04 EK= 0.52594E+02 SP= 0.72E+02 SK= 0.58E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159701352273E+04 0.67857E+00 -0.12141E+00 2421 0.762E-01 0.524E-01
RMM: 2 -0.159721232962E+04 -0.19881E+00 -0.35126E-01 2923 0.301E-01 0.247E+00
RMM: 3 -0.159707711389E+04 0.13522E+00 -0.52043E-02 2608 0.129E-01 0.108E+00
RMM: 4 -0.159755283809E+04 -0.47572E+00 -0.43728E-02 2588 0.101E-01 0.366E+00
RMM: 5 -0.159707565285E+04 0.47719E+00 -0.22187E-02 2517 0.825E-02 0.118E+00
RMM: 6 -0.159705829263E+04 0.17360E-01 -0.11289E-02 2531 0.598E-02 0.516E-01
RMM: 7 -0.159705204356E+04 0.62491E-02 -0.47339E-03 2543 0.378E-02 0.348E-01
RMM: 8 -0.159705818619E+04 -0.61426E-02 -0.31517E-03 2556 0.295E-02 0.419E-01
RMM: 9 -0.159705111924E+04 0.70670E-02 -0.19451E-03 2542 0.230E-02 0.296E-01
RMM: 10 -0.159704948984E+04 0.16294E-02 -0.11329E-03 2509 0.206E-02 0.175E-01
RMM: 11 -0.159704926330E+04 0.22654E-03 -0.58896E-04 2484 0.153E-02 0.120E-01
RMM: 12 -0.159704888697E+04 0.37632E-03 -0.21846E-04 2340 0.998E-03 0.471E-02
RMM: 13 -0.159704886850E+04 0.18475E-04 -0.62954E-05 2083 0.519E-03 0.364E-02
RMM: 14 -0.159704885258E+04 0.15917E-04 -0.24685E-05 1586 0.298E-03 0.203E-02
RMM: 15 -0.159704884589E+04 0.66940E-05 -0.98898E-06 1373 0.194E-03
1873 T= 1412. E= -.14732779E+04 F= -.15970488E+04 E0= -.15970547E+04 EK= 0.52364E+02 SP= 0.71E+02 SK= 0.83E-01
Information: wavefunction orthogonal band 1209 0.8765
Information: wavefunction orthogonal band 1210 0.8757
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159651586764E+04 0.53298E+00 -0.12395E+00 2420 0.777E-01 0.553E-01
RMM: 2 -0.159657417565E+04 -0.58308E-01 -0.33765E-01 2928 0.302E-01 0.873E-01
RMM: 3 -0.159676760262E+04 -0.19343E+00 -0.55904E-02 2637 0.130E-01 0.267E+00
RMM: 4 -0.159675058478E+04 0.17018E-01 -0.38787E-02 2553 0.103E-01 0.199E+00
RMM: 5 -0.159676097310E+04 -0.10388E-01 -0.22989E-02 2535 0.791E-02 0.328E+00
RMM: 6 -0.159655358875E+04 0.20738E+00 -0.16036E-02 2532 0.715E-02 0.479E-01
RMM: 7 -0.159655478300E+04 -0.11942E-02 -0.54909E-03 2511 0.466E-02 0.354E-01
RMM: 8 -0.159656401413E+04 -0.92311E-02 -0.42777E-03 2572 0.322E-02 0.597E-01
RMM: 9 -0.159655166322E+04 0.12351E-01 -0.22339E-03 2518 0.273E-02 0.219E-01
RMM: 10 -0.159655148306E+04 0.18016E-03 -0.13248E-03 2533 0.209E-02 0.189E-01
RMM: 11 -0.159655106117E+04 0.42189E-03 -0.67804E-04 2480 0.168E-02 0.127E-01
RMM: 12 -0.159655082261E+04 0.23856E-03 -0.31779E-04 2441 0.114E-02 0.901E-02
RMM: 13 -0.159655062167E+04 0.20094E-03 -0.11725E-04 2321 0.688E-03 0.414E-02
RMM: 14 -0.159655058526E+04 0.36412E-04 -0.42178E-05 1746 0.404E-03 0.240E-02
RMM: 15 -0.159655057975E+04 0.55035E-05 -0.17419E-05 1433 0.254E-03
1874 T= 1411. E= -.14732780E+04 F= -.15965506E+04 E0= -.15965620E+04 EK= 0.52353E+02 SP= 0.71E+02 SK= 0.11E+00
Information: wavefunction orthogonal band 1206 0.8919
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159621365815E+04 0.33693E+00 -0.13033E+00 2422 0.802E-01 0.567E-01
RMM: 2 -0.159624770504E+04 -0.34047E-01 -0.33718E-01 2925 0.309E-01 0.458E-01
RMM: 3 -0.159637976811E+04 -0.13206E+00 -0.67445E-02 2599 0.145E-01 0.248E+00
RMM: 4 -0.159653757450E+04 -0.15781E+00 -0.32000E-02 2479 0.102E-01 0.322E+00
RMM: 5 -0.159625500938E+04 0.28257E+00 -0.13371E-02 2508 0.696E-02 0.597E-01
RMM: 6 -0.159629344876E+04 -0.38439E-01 -0.79232E-03 2584 0.491E-02 0.119E+00
RMM: 7 -0.159625414366E+04 0.39305E-01 -0.37309E-03 2489 0.322E-02 0.457E-01
RMM: 8 -0.159624986794E+04 0.42757E-02 -0.21153E-03 2510 0.283E-02 0.250E-01
RMM: 9 -0.159624947651E+04 0.39143E-03 -0.11793E-03 2490 0.214E-02 0.191E-01
RMM: 10 -0.159624997408E+04 -0.49757E-03 -0.10541E-03 2572 0.188E-02 0.204E-01
RMM: 11 -0.159625233050E+04 -0.23564E-02 -0.10610E-03 2682 0.163E-02 0.253E-01
RMM: 12 -0.159624901236E+04 0.33181E-02 -0.54118E-04 2550 0.122E-02 0.102E-01
RMM: 13 -0.159624884013E+04 0.17223E-03 -0.15963E-04 2320 0.823E-03 0.440E-02
RMM: 14 -0.159624882084E+04 0.19284E-04 -0.49700E-05 1858 0.408E-03 0.297E-02
RMM: 15 -0.159624880563E+04 0.15214E-04 -0.17181E-05 1442 0.244E-03 0.169E-02
RMM: 16 -0.159624880243E+04 0.31998E-05 -0.70850E-06 1354 0.163E-03
1875 T= 1418. E= -.14732740E+04 F= -.15962488E+04 E0= -.15962653E+04 EK= 0.52621E+02 SP= 0.70E+02 SK= 0.15E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159616764432E+04 0.81161E-01 -0.13764E+00 2421 0.827E-01 0.576E-01
RMM: 2 -0.159622691086E+04 -0.59267E-01 -0.35798E-01 2922 0.318E-01 0.112E+00
RMM: 3 -0.159643097577E+04 -0.20406E+00 -0.63442E-02 2590 0.140E-01 0.302E+00
RMM: 4 -0.159648896389E+04 -0.57988E-01 -0.43276E-02 2596 0.103E-01 0.281E+00
RMM: 5 -0.159634758351E+04 0.14138E+00 -0.22443E-02 2497 0.831E-02 0.187E+00
RMM: 6 -0.159621486956E+04 0.13271E+00 -0.11381E-02 2517 0.606E-02 0.560E-01
RMM: 7 -0.159620702596E+04 0.78436E-02 -0.66266E-03 2562 0.440E-02 0.327E-01
RMM: 8 -0.159621507437E+04 -0.80484E-02 -0.39825E-03 2551 0.329E-02 0.520E-01
RMM: 9 -0.159620735192E+04 0.77224E-02 -0.23193E-03 2527 0.261E-02 0.301E-01
RMM: 10 -0.159620534598E+04 0.20059E-02 -0.12547E-03 2496 0.220E-02 0.180E-01
RMM: 11 -0.159620543990E+04 -0.93916E-04 -0.85539E-04 2522 0.178E-02 0.126E-01
RMM: 12 -0.159620512826E+04 0.31164E-03 -0.41100E-04 2480 0.123E-02 0.904E-02
RMM: 13 -0.159620479612E+04 0.33214E-03 -0.12576E-04 2325 0.729E-03 0.439E-02
RMM: 14 -0.159620476346E+04 0.32657E-04 -0.40297E-05 1734 0.401E-03 0.240E-02
RMM: 15 -0.159620475751E+04 0.59433E-05 -0.18543E-05 1452 0.259E-03
1876 T= 1435. E= -.14732681E+04 F= -.15962048E+04 E0= -.15962248E+04 EK= 0.53224E+02 SP= 0.70E+02 SK= 0.18E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159647049984E+04 -0.26574E+00 -0.14182E+00 2420 0.844E-01 0.642E-01
RMM: 2 -0.159654226467E+04 -0.71765E-01 -0.37627E-01 2927 0.322E-01 0.118E+00
RMM: 3 -0.159673260260E+04 -0.19034E+00 -0.62881E-02 2605 0.140E-01 0.280E+00
RMM: 4 -0.159684984601E+04 -0.11724E+00 -0.45136E-02 2522 0.114E-01 0.397E+00
RMM: 5 -0.159655149756E+04 0.29835E+00 -0.20646E-02 2501 0.838E-02 0.859E-01
RMM: 6 -0.159653281855E+04 0.18679E-01 -0.10806E-02 2560 0.572E-02 0.700E-01
RMM: 7 -0.159651172681E+04 0.21092E-01 -0.57565E-03 2502 0.421E-02 0.352E-01
RMM: 8 -0.159651489246E+04 -0.31656E-02 -0.30387E-03 2504 0.322E-02 0.394E-01
RMM: 9 -0.159651474788E+04 0.14458E-03 -0.23096E-03 2568 0.250E-02 0.385E-01
RMM: 10 -0.159650992250E+04 0.48254E-02 -0.15253E-03 2537 0.231E-02 0.206E-01
RMM: 11 -0.159650975414E+04 0.16836E-03 -0.89132E-04 2504 0.189E-02 0.152E-01
RMM: 12 -0.159650951080E+04 0.24334E-03 -0.37627E-04 2455 0.126E-02 0.896E-02
RMM: 13 -0.159650929991E+04 0.21089E-03 -0.11395E-04 2301 0.713E-03 0.357E-02
RMM: 14 -0.159650929027E+04 0.96368E-05 -0.40588E-05 1736 0.370E-03
1877 T= 1462. E= -.14732685E+04 F= -.15965093E+04 E0= -.15965306E+04 EK= 0.54237E+02 SP= 0.69E+02 SK= 0.21E+00
Information: wavefunction orthogonal band 1207 0.8965
Information: wavefunction orthogonal band 1209 0.8974
Information: wavefunction orthogonal band 1210 0.8978
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159714612102E+04 -0.63682E+00 -0.13831E+00 2420 0.845E-01 0.674E-01
RMM: 2 -0.159721036161E+04 -0.64241E-01 -0.35922E-01 2930 0.315E-01 0.994E-01
RMM: 3 -0.159752343575E+04 -0.31307E+00 -0.65712E-02 2582 0.142E-01 0.340E+00
RMM: 4 -0.159751573286E+04 0.77029E-02 -0.48100E-02 2531 0.117E-01 0.290E+00
RMM: 5 -0.159725588607E+04 0.25985E+00 -0.20436E-02 2483 0.828E-02 0.178E+00
RMM: 6 -0.159719646726E+04 0.59419E-01 -0.12878E-02 2523 0.639E-02 0.654E-01
RMM: 7 -0.159718755811E+04 0.89092E-02 -0.62407E-03 2535 0.437E-02 0.342E-01
RMM: 8 -0.159720184189E+04 -0.14284E-01 -0.49426E-03 2584 0.349E-02 0.652E-01
RMM: 9 -0.159718395823E+04 0.17884E-01 -0.27201E-03 2526 0.292E-02 0.226E-01
RMM: 10 -0.159718373643E+04 0.22179E-03 -0.13351E-03 2468 0.235E-02 0.191E-01
RMM: 11 -0.159718387354E+04 -0.13710E-03 -0.81922E-04 2476 0.186E-02 0.203E-01
RMM: 12 -0.159718341573E+04 0.45781E-03 -0.37294E-04 2395 0.132E-02 0.776E-02
RMM: 13 -0.159718335489E+04 0.60840E-04 -0.12480E-04 2316 0.734E-03 0.418E-02
RMM: 14 -0.159718333470E+04 0.20186E-04 -0.44768E-05 1775 0.397E-03 0.211E-02
RMM: 15 -0.159718333333E+04 0.13657E-05 -0.17092E-05 1439 0.247E-03
1878 T= 1500. E= -.14732889E+04 F= -.15971833E+04 E0= -.15972039E+04 EK= 0.55650E+02 SP= 0.68E+02 SK= 0.22E+00
Information: wavefunction orthogonal band 1205 0.8834
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159799335265E+04 -0.81002E+00 -0.14349E+00 2421 0.856E-01 0.667E-01
RMM: 2 -0.159807283714E+04 -0.79484E-01 -0.38360E-01 2936 0.320E-01 0.106E+00
RMM: 3 -0.159834928033E+04 -0.27644E+00 -0.68642E-02 2634 0.142E-01 0.342E+00
RMM: 4 -0.159835308925E+04 -0.38089E-02 -0.54190E-02 2502 0.125E-01 0.277E+00
RMM: 5 -0.159822366912E+04 0.12942E+00 -0.30554E-02 2525 0.945E-02 0.251E+00
RMM: 6 -0.159804027709E+04 0.18339E+00 -0.15765E-02 2506 0.732E-02 0.625E-01
RMM: 7 -0.159804475860E+04 -0.44815E-02 -0.80430E-03 2550 0.486E-02 0.459E-01
RMM: 8 -0.159804209626E+04 0.26623E-02 -0.44589E-03 2537 0.341E-02 0.547E-01
RMM: 9 -0.159803419864E+04 0.78976E-02 -0.19054E-03 2460 0.271E-02 0.215E-01
RMM: 10 -0.159803433414E+04 -0.13550E-03 -0.12797E-03 2498 0.225E-02 0.233E-01
RMM: 11 -0.159803409787E+04 0.23627E-03 -0.83496E-04 2485 0.189E-02 0.153E-01
RMM: 12 -0.159803378165E+04 0.31622E-03 -0.41435E-04 2459 0.132E-02 0.972E-02
RMM: 13 -0.159803357690E+04 0.20475E-03 -0.13619E-04 2309 0.786E-03 0.417E-02
RMM: 14 -0.159803355968E+04 0.17221E-04 -0.50045E-05 1829 0.425E-03 0.266E-02
RMM: 15 -0.159803355534E+04 0.43341E-05 -0.22559E-05 1539 0.286E-03
1879 T= 1543. E= -.14733192E+04 F= -.15980336E+04 E0= -.15980519E+04 EK= 0.57249E+02 SP= 0.67E+02 SK= 0.20E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159867705008E+04 -0.64349E+00 -0.14984E+00 2420 0.870E-01 0.719E-01
RMM: 2 -0.159874638468E+04 -0.69335E-01 -0.41019E-01 2931 0.328E-01 0.103E+00
RMM: 3 -0.159923738422E+04 -0.49100E+00 -0.81464E-02 2560 0.157E-01 0.433E+00
RMM: 4 -0.159899174792E+04 0.24564E+00 -0.59098E-02 2491 0.136E-01 0.374E+00
RMM: 5 -0.159896608533E+04 0.25663E-01 -0.36778E-02 2534 0.106E-01 0.241E+00
RMM: 6 -0.159873967201E+04 0.22641E+00 -0.16723E-02 2498 0.763E-02 0.691E-01
RMM: 7 -0.159872766140E+04 0.12011E-01 -0.71697E-03 2499 0.508E-02 0.503E-01
RMM: 8 -0.159873514357E+04 -0.74822E-02 -0.55774E-03 2572 0.373E-02 0.615E-01
RMM: 9 -0.159872066410E+04 0.14479E-01 -0.24226E-03 2482 0.293E-02 0.230E-01
RMM: 10 -0.159872074410E+04 -0.80002E-04 -0.12531E-03 2459 0.226E-02 0.202E-01
RMM: 11 -0.159872076742E+04 -0.23315E-04 -0.80650E-04 2470 0.185E-02 0.161E-01
RMM: 12 -0.159872028996E+04 0.47746E-03 -0.41514E-04 2469 0.131E-02 0.867E-02
RMM: 13 -0.159872017810E+04 0.11186E-03 -0.13946E-04 2351 0.730E-03 0.450E-02
RMM: 14 -0.159872012502E+04 0.53075E-04 -0.61095E-05 1939 0.429E-03 0.246E-02
RMM: 15 -0.159872012206E+04 0.29602E-05 -0.23534E-05 1544 0.291E-03
1880 T= 1581. E= -.14733445E+04 F= -.15987201E+04 E0= -.15987361E+04 EK= 0.58669E+02 SP= 0.67E+02 SK= 0.17E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159898006695E+04 -0.25994E+00 -0.16080E+00 2422 0.899E-01 0.672E-01
RMM: 2 -0.159905487054E+04 -0.74804E-01 -0.43218E-01 2923 0.342E-01 0.112E+00
RMM: 3 -0.159937796529E+04 -0.32309E+00 -0.75628E-02 2605 0.152E-01 0.366E+00
RMM: 4 -0.159911520994E+04 0.26276E+00 -0.37536E-02 2489 0.116E-01 0.182E+00
RMM: 5 -0.159915384032E+04 -0.38630E-01 -0.20620E-02 2534 0.791E-02 0.201E+00
RMM: 6 -0.159904249070E+04 0.11135E+00 -0.11605E-02 2516 0.599E-02 0.642E-01
RMM: 7 -0.159902774278E+04 0.14748E-01 -0.41129E-03 2457 0.400E-02 0.395E-01
RMM: 8 -0.159903753879E+04 -0.97960E-02 -0.36492E-03 2602 0.309E-02 0.478E-01
RMM: 9 -0.159902816391E+04 0.93749E-02 -0.24991E-03 2595 0.251E-02 0.321E-01
RMM: 10 -0.159902644745E+04 0.17165E-02 -0.16228E-03 2564 0.237E-02 0.225E-01
RMM: 11 -0.159902621428E+04 0.23316E-03 -0.10706E-03 2530 0.199E-02 0.189E-01
RMM: 12 -0.159902557182E+04 0.64247E-03 -0.46575E-04 2442 0.146E-02 0.816E-02
RMM: 13 -0.159902550678E+04 0.65040E-04 -0.13939E-04 2304 0.809E-03 0.501E-02
RMM: 14 -0.159902548465E+04 0.22130E-04 -0.43354E-05 1819 0.437E-03 0.286E-02
RMM: 15 -0.159902548355E+04 0.11013E-05 -0.22388E-05 1513 0.272E-03
1881 T= 1609. E= -.14733360E+04 F= -.15990255E+04 E0= -.15990391E+04 EK= 0.59679E+02 SP= 0.66E+02 SK= 0.13E+00
Information: wavefunction orthogonal band 1209 0.8797
Information: wavefunction orthogonal band 1210 0.8804
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159904346409E+04 -0.17979E-01 -0.17151E+00 2420 0.934E-01 0.656E-01
RMM: 2 -0.159918608663E+04 -0.14262E+00 -0.45241E-01 2895 0.354E-01 0.200E+00
RMM: 3 -0.159921159741E+04 -0.25511E-01 -0.74557E-02 2631 0.154E-01 0.218E+00
RMM: 4 -0.159911365801E+04 0.97939E-01 -0.26953E-02 2567 0.987E-02 0.103E+00
RMM: 5 -0.159924126349E+04 -0.12761E+00 -0.16626E-02 2528 0.695E-02 0.221E+00
RMM: 6 -0.159909692513E+04 0.14434E+00 -0.79754E-03 2494 0.514E-02 0.464E-01
RMM: 7 -0.159910163017E+04 -0.47050E-02 -0.52681E-03 2540 0.401E-02 0.564E-01
RMM: 8 -0.159909306906E+04 0.85611E-02 -0.30075E-03 2508 0.321E-02 0.326E-01
RMM: 9 -0.159910327804E+04 -0.10209E-01 -0.34101E-03 2673 0.286E-02 0.493E-01
RMM: 10 -0.159909171414E+04 0.11564E-01 -0.20976E-03 2610 0.246E-02 0.201E-01
RMM: 11 -0.159909122646E+04 0.48768E-03 -0.82305E-04 2463 0.187E-02 0.158E-01
RMM: 12 -0.159909094572E+04 0.28075E-03 -0.31194E-04 2401 0.122E-02 0.834E-02
RMM: 13 -0.159909086407E+04 0.81647E-04 -0.10173E-04 2286 0.676E-03 0.410E-02
RMM: 14 -0.159909085470E+04 0.93689E-05 -0.34800E-05 1702 0.380E-03
1882 T= 1627. E= -.14733118E+04 F= -.15990909E+04 E0= -.15991013E+04 EK= 0.60367E+02 SP= 0.65E+02 SK= 0.90E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159925596541E+04 -0.16510E+00 -0.17894E+00 2420 0.954E-01 0.660E-01
RMM: 2 -0.159952740626E+04 -0.27144E+00 -0.50347E-01 2921 0.361E-01 0.286E+00
RMM: 3 -0.159935757128E+04 0.16983E+00 -0.77588E-02 2601 0.158E-01 0.155E+00
RMM: 4 -0.159944556899E+04 -0.87998E-01 -0.40719E-02 2561 0.111E-01 0.215E+00
RMM: 5 -0.159939399074E+04 0.51578E-01 -0.17993E-02 2497 0.739E-02 0.154E+00
RMM: 6 -0.159931869246E+04 0.75298E-01 -0.10357E-02 2528 0.560E-02 0.586E-01
RMM: 7 -0.159931300328E+04 0.56892E-02 -0.48389E-03 2489 0.408E-02 0.460E-01
RMM: 8 -0.159933459643E+04 -0.21593E-01 -0.73140E-03 2722 0.397E-02 0.743E-01
RMM: 9 -0.159930909602E+04 0.25500E-01 -0.48288E-03 2657 0.351E-02 0.293E-01
RMM: 10 -0.159930835297E+04 0.74305E-03 -0.20606E-03 2514 0.275E-02 0.230E-01
RMM: 11 -0.159930779853E+04 0.55444E-03 -0.96257E-04 2469 0.194E-02 0.139E-01
RMM: 12 -0.159930717456E+04 0.62397E-03 -0.37625E-04 2427 0.126E-02 0.679E-02
RMM: 13 -0.159930708998E+04 0.84580E-04 -0.10056E-04 2290 0.681E-03 0.440E-02
RMM: 14 -0.159930707577E+04 0.14214E-04 -0.40842E-05 1747 0.372E-03 0.326E-02
RMM: 15 -0.159930706567E+04 0.10097E-04 -0.16213E-05 1420 0.247E-03 0.199E-02
RMM: 16 -0.159930706112E+04 0.45561E-05 -0.81205E-06 1375 0.179E-03
1883 T= 1646. E= -.14732982E+04 F= -.15993071E+04 E0= -.15993137E+04 EK= 0.61075E+02 SP= 0.65E+02 SK= 0.50E-01
Information: wavefunction orthogonal band 1208 0.8930
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159985095159E+04 -0.54389E+00 -0.16763E+00 2420 0.910E-01 0.656E-01
RMM: 2 -0.159995016337E+04 -0.99212E-01 -0.49282E-01 2953 0.347E-01 0.101E+00
RMM: 3 -0.160015918215E+04 -0.20902E+00 -0.75416E-02 2600 0.152E-01 0.305E+00
RMM: 4 -0.160014832392E+04 0.10858E-01 -0.57176E-02 2519 0.127E-01 0.249E+00
RMM: 5 -0.160027482684E+04 -0.12650E+00 -0.36442E-02 2530 0.101E-01 0.342E+00
RMM: 6 -0.159991059183E+04 0.36424E+00 -0.17310E-02 2483 0.787E-02 0.596E-01
RMM: 7 -0.159991035894E+04 0.23289E-03 -0.98252E-03 2552 0.541E-02 0.459E-01
RMM: 8 -0.159991190593E+04 -0.15470E-02 -0.57760E-03 2558 0.377E-02 0.521E-01
RMM: 9 -0.159990301582E+04 0.88901E-02 -0.24853E-03 2463 0.301E-02 0.223E-01
RMM: 10 -0.159990311082E+04 -0.95000E-04 -0.14408E-03 2505 0.231E-02 0.223E-01
RMM: 11 -0.159990301860E+04 0.92219E-04 -0.95255E-04 2499 0.192E-02 0.190E-01
RMM: 12 -0.159990230588E+04 0.71272E-03 -0.51506E-04 2474 0.146E-02 0.100E-01
RMM: 13 -0.159990212642E+04 0.17947E-03 -0.16542E-04 2312 0.883E-03 0.557E-02
RMM: 14 -0.159990209479E+04 0.31623E-04 -0.56679E-05 1882 0.453E-03 0.312E-02
RMM: 15 -0.159990208550E+04 0.92913E-05 -0.22629E-05 1553 0.286E-03
1884 T= 1671. E= -.14733207E+04 F= -.15999021E+04 E0= -.15999054E+04 EK= 0.61984E+02 SP= 0.65E+02 SK= 0.19E-01
Information: wavefunction orthogonal band 1210 0.8957
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160054215895E+04 -0.64006E+00 -0.15627E+00 2420 0.888E-01 0.652E-01
RMM: 2 -0.160059755540E+04 -0.55396E-01 -0.43960E-01 2944 0.335E-01 0.712E-01
RMM: 3 -0.160112946704E+04 -0.53191E+00 -0.86088E-02 2560 0.161E-01 0.438E+00
RMM: 4 -0.160077401372E+04 0.35545E+00 -0.53801E-02 2476 0.130E-01 0.302E+00
RMM: 5 -0.160084321440E+04 -0.69201E-01 -0.31756E-02 2537 0.100E-01 0.237E+00
RMM: 6 -0.160059600172E+04 0.24721E+00 -0.12274E-02 2519 0.644E-02 0.475E-01
RMM: 7 -0.160060411339E+04 -0.81117E-02 -0.87749E-03 2623 0.467E-02 0.530E-01
RMM: 8 -0.160059558256E+04 0.85308E-02 -0.48425E-03 2522 0.363E-02 0.531E-01
RMM: 9 -0.160058935685E+04 0.62257E-02 -0.19579E-03 2466 0.274E-02 0.228E-01
RMM: 10 -0.160058880468E+04 0.55217E-03 -0.11189E-03 2474 0.211E-02 0.194E-01
RMM: 11 -0.160058902145E+04 -0.21677E-03 -0.90056E-04 2537 0.185E-02 0.205E-01
RMM: 12 -0.160058847736E+04 0.54409E-03 -0.48996E-04 2481 0.145E-02 0.106E-01
RMM: 13 -0.160058833263E+04 0.14473E-03 -0.16914E-04 2320 0.881E-03 0.437E-02
RMM: 14 -0.160058832203E+04 0.10600E-04 -0.59684E-05 1992 0.461E-03 0.307E-02
RMM: 15 -0.160058831284E+04 0.91927E-05 -0.21131E-05 1525 0.274E-03
1885 T= 1693. E= -.14733525E+04 F= -.16005883E+04 E0= -.16005897E+04 EK= 0.62804E+02 SP= 0.64E+02 SK= 0.13E-02
Information: wavefunction orthogonal band 1204 0.8948
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160093543675E+04 -0.34711E+00 -0.16623E+00 2420 0.930E-01 0.701E-01
RMM: 2 -0.160114569333E+04 -0.21026E+00 -0.43361E-01 2913 0.347E-01 0.231E+00
RMM: 3 -0.160106676959E+04 0.78924E-01 -0.72683E-02 2600 0.152E-01 0.185E+00
RMM: 4 -0.160203703985E+04 -0.97027E+00 -0.82525E-02 2557 0.140E-01 0.602E+00
RMM: 5 -0.160101402877E+04 0.10230E+01 -0.42471E-02 2509 0.119E-01 0.113E+00
RMM: 6 -0.160099500076E+04 0.19028E-01 -0.16765E-02 2527 0.772E-02 0.669E-01
RMM: 7 -0.160098452643E+04 0.10474E-01 -0.68649E-03 2504 0.475E-02 0.455E-01
RMM: 8 -0.160098862841E+04 -0.41020E-02 -0.42508E-03 2523 0.363E-02 0.447E-01
RMM: 9 -0.160098280541E+04 0.58230E-02 -0.23762E-03 2505 0.269E-02 0.296E-01
RMM: 10 -0.160098055899E+04 0.22464E-02 -0.15311E-03 2514 0.234E-02 0.230E-01
RMM: 11 -0.160097988200E+04 0.67699E-03 -0.80104E-04 2466 0.185E-02 0.141E-01
RMM: 12 -0.160097978410E+04 0.97902E-04 -0.34766E-04 2421 0.124E-02 0.101E-01
RMM: 13 -0.160097961002E+04 0.17408E-03 -0.13280E-04 2338 0.745E-03 0.488E-02
RMM: 14 -0.160097958050E+04 0.29521E-04 -0.56435E-05 1950 0.426E-03 0.337E-02
RMM: 15 -0.160097956301E+04 0.17490E-04 -0.20130E-05 1497 0.276E-03 0.202E-02
RMM: 16 -0.160097955952E+04 0.34822E-05 -0.10008E-05 1375 0.197E-03
1886 T= 1703. E= -.14733519E+04 F= -.16009796E+04 E0= -.16009797E+04 EK= 0.63164E+02 SP= 0.64E+02 SK= 0.53E-02
Information: wavefunction orthogonal band 1198 0.8768
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160101070789E+04 -0.31145E-01 -0.17127E+00 2420 0.936E-01 0.693E-01
RMM: 2 -0.160138779703E+04 -0.37709E+00 -0.46539E-01 2901 0.354E-01 0.314E+00
RMM: 3 -0.160110691568E+04 0.28088E+00 -0.76950E-02 2568 0.157E-01 0.150E+00
RMM: 4 -0.160181365420E+04 -0.70674E+00 -0.82627E-02 2624 0.132E-01 0.425E+00
RMM: 5 -0.160122324974E+04 0.59040E+00 -0.52972E-02 2553 0.120E-01 0.276E+00
RMM: 6 -0.160105988367E+04 0.16337E+00 -0.23337E-02 2506 0.909E-02 0.428E-01
RMM: 7 -0.160106095092E+04 -0.10672E-02 -0.96707E-03 2578 0.539E-02 0.482E-01
RMM: 8 -0.160106017421E+04 0.77671E-03 -0.36881E-03 2457 0.367E-02 0.296E-01
RMM: 9 -0.160106500303E+04 -0.48288E-02 -0.30572E-03 2550 0.295E-02 0.413E-01
RMM: 10 -0.160105799706E+04 0.70060E-02 -0.17242E-03 2528 0.233E-02 0.224E-01
RMM: 11 -0.160105744068E+04 0.55638E-03 -0.75813E-04 2452 0.181E-02 0.160E-01
RMM: 12 -0.160105723322E+04 0.20746E-03 -0.33233E-04 2398 0.120E-02 0.102E-01
RMM: 13 -0.160105709534E+04 0.13788E-03 -0.12493E-04 2310 0.728E-03 0.461E-02
RMM: 14 -0.160105708573E+04 0.96120E-05 -0.52251E-05 1885 0.432E-03
1887 T= 1698. E= -.14733468E+04 F= -.16010571E+04 E0= -.16010570E+04 EK= 0.63005E+02 SP= 0.65E+02 SK= 0.34E-01
Information: wavefunction orthogonal band 1208 0.8914
Information: wavefunction orthogonal band 1210 0.8890
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160088633351E+04 0.17076E+00 -0.15184E+00 2420 0.892E-01 0.663E-01
RMM: 2 -0.160107368950E+04 -0.18736E+00 -0.40346E-01 2909 0.330E-01 0.236E+00
RMM: 3 -0.160102763123E+04 0.46058E-01 -0.64091E-02 2599 0.143E-01 0.200E+00
RMM: 4 -0.160110089507E+04 -0.73264E-01 -0.54327E-02 2596 0.118E-01 0.207E+00
RMM: 5 -0.160126724230E+04 -0.16635E+00 -0.36202E-02 2567 0.945E-02 0.354E+00
RMM: 6 -0.160093468086E+04 0.33256E+00 -0.18553E-02 2523 0.746E-02 0.742E-01
RMM: 7 -0.160092832199E+04 0.63589E-02 -0.65226E-03 2478 0.525E-02 0.309E-01
RMM: 8 -0.160093204591E+04 -0.37239E-02 -0.39218E-03 2521 0.351E-02 0.327E-01
RMM: 9 -0.160093660749E+04 -0.45616E-02 -0.35540E-03 2611 0.290E-02 0.428E-01
RMM: 10 -0.160092780028E+04 0.88072E-02 -0.18220E-03 2527 0.246E-02 0.190E-01
RMM: 11 -0.160092792574E+04 -0.12545E-03 -0.89250E-04 2497 0.182E-02 0.180E-01
RMM: 12 -0.160092742686E+04 0.49888E-03 -0.32684E-04 2378 0.122E-02 0.891E-02
RMM: 13 -0.160092733505E+04 0.91802E-04 -0.11872E-04 2304 0.714E-03 0.484E-02
RMM: 14 -0.160092730457E+04 0.30479E-04 -0.48717E-05 1849 0.417E-03 0.292E-02
RMM: 15 -0.160092729463E+04 0.99473E-05 -0.20299E-05 1490 0.271E-03
1888 T= 1683. E= -.14733452E+04 F= -.16009273E+04 E0= -.16009289E+04 EK= 0.62432E+02 SP= 0.65E+02 SK= 0.84E-01
Information: wavefunction orthogonal band 1207 0.8853
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160054413541E+04 0.38317E+00 -0.14226E+00 2420 0.859E-01 0.642E-01
RMM: 2 -0.160079502776E+04 -0.25089E+00 -0.37918E-01 2898 0.318E-01 0.273E+00
RMM: 3 -0.160063973265E+04 0.15530E+00 -0.63213E-02 2618 0.141E-01 0.165E+00
RMM: 4 -0.160094341151E+04 -0.30368E+00 -0.58636E-02 2523 0.128E-01 0.404E+00
RMM: 5 -0.160079608808E+04 0.14732E+00 -0.40805E-02 2565 0.104E-01 0.191E+00
RMM: 6 -0.160059304014E+04 0.20305E+00 -0.13828E-02 2465 0.721E-02 0.572E-01
RMM: 7 -0.160059321833E+04 -0.17819E-03 -0.78194E-03 2563 0.469E-02 0.427E-01
RMM: 8 -0.160059178646E+04 0.14319E-02 -0.45982E-03 2535 0.348E-02 0.559E-01
RMM: 9 -0.160058424057E+04 0.75459E-02 -0.22970E-03 2474 0.299E-02 0.250E-01
RMM: 10 -0.160058387343E+04 0.36714E-03 -0.12893E-03 2483 0.229E-02 0.184E-01
RMM: 11 -0.160058392624E+04 -0.52816E-04 -0.73215E-04 2462 0.174E-02 0.188E-01
RMM: 12 -0.160058341681E+04 0.50943E-03 -0.32843E-04 2400 0.125E-02 0.760E-02
RMM: 13 -0.160058335412E+04 0.62692E-04 -0.11583E-04 2306 0.696E-03 0.592E-02
RMM: 14 -0.160058330649E+04 0.47624E-04 -0.45005E-05 1790 0.415E-03 0.239E-02
RMM: 15 -0.160058329688E+04 0.96139E-05 -0.22419E-05 1542 0.272E-03
1889 T= 1656. E= -.14733563E+04 F= -.16005833E+04 E0= -.16005886E+04 EK= 0.61452E+02 SP= 0.66E+02 SK= 0.15E+00
Information: wavefunction orthogonal band 1209 0.8921
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159983133566E+04 0.75197E+00 -0.14243E+00 2420 0.855E-01 0.625E-01
RMM: 2 -0.159992849487E+04 -0.97159E-01 -0.37455E-01 2920 0.315E-01 0.147E+00
RMM: 3 -0.160002977272E+04 -0.10128E+00 -0.60434E-02 2637 0.136E-01 0.251E+00
RMM: 4 -0.160037149233E+04 -0.34172E+00 -0.47591E-02 2521 0.115E-01 0.396E+00
RMM: 5 -0.159988397376E+04 0.48752E+00 -0.21088E-02 2484 0.869E-02 0.781E-01
RMM: 6 -0.159988155044E+04 0.24233E-02 -0.10159E-02 2536 0.588E-02 0.579E-01
RMM: 7 -0.159987760643E+04 0.39440E-02 -0.48810E-03 2516 0.375E-02 0.443E-01
RMM: 8 -0.159988725205E+04 -0.96456E-02 -0.47880E-03 2635 0.334E-02 0.568E-01
RMM: 9 -0.159987222725E+04 0.15025E-01 -0.26079E-03 2558 0.276E-02 0.267E-01
RMM: 10 -0.159987108444E+04 0.11428E-02 -0.12883E-03 2485 0.226E-02 0.162E-01
RMM: 11 -0.159987148623E+04 -0.40179E-03 -0.68237E-04 2464 0.169E-02 0.162E-01
RMM: 12 -0.159987090462E+04 0.58161E-03 -0.34620E-04 2437 0.120E-02 0.890E-02
RMM: 13 -0.159987075299E+04 0.15163E-03 -0.10613E-04 2294 0.687E-03 0.440E-02
RMM: 14 -0.159987073188E+04 0.21110E-04 -0.41681E-05 1726 0.386E-03 0.339E-02
RMM: 15 -0.159987072121E+04 0.10662E-04 -0.17643E-05 1447 0.254E-03 0.212E-02
RMM: 16 -0.159987071655E+04 0.46662E-05 -0.81064E-06 1363 0.174E-03
1890 T= 1617. E= -.14733492E+04 F= -.15998707E+04 E0= -.15998804E+04 EK= 0.59977E+02 SP= 0.66E+02 SK= 0.21E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159873486905E+04 0.11359E+01 -0.14693E+00 2422 0.862E-01 0.599E-01
RMM: 2 -0.159885569810E+04 -0.12083E+00 -0.38685E-01 2918 0.320E-01 0.158E+00
RMM: 3 -0.159889634056E+04 -0.40642E-01 -0.60565E-02 2636 0.136E-01 0.221E+00
RMM: 4 -0.159927395005E+04 -0.37761E+00 -0.53735E-02 2597 0.112E-01 0.325E+00
RMM: 5 -0.159889112146E+04 0.38283E+00 -0.32354E-02 2530 0.962E-02 0.250E+00
RMM: 6 -0.159877962146E+04 0.11150E+00 -0.16729E-02 2521 0.757E-02 0.502E-01
RMM: 7 -0.159877836217E+04 0.12593E-02 -0.70915E-03 2570 0.463E-02 0.369E-01
RMM: 8 -0.159877621689E+04 0.21453E-02 -0.22821E-03 2432 0.292E-02 0.250E-01
RMM: 9 -0.159877746739E+04 -0.12505E-02 -0.16848E-03 2509 0.244E-02 0.262E-01
RMM: 10 -0.159878095749E+04 -0.34901E-02 -0.19651E-03 2673 0.216E-02 0.363E-01
RMM: 11 -0.159877595752E+04 0.50000E-02 -0.12350E-03 2593 0.193E-02 0.152E-01
RMM: 12 -0.159877542491E+04 0.53261E-03 -0.36661E-04 2410 0.127E-02 0.818E-02
RMM: 13 -0.159877536199E+04 0.62914E-04 -0.12701E-04 2318 0.724E-03 0.557E-02
RMM: 14 -0.159877532823E+04 0.33765E-04 -0.47599E-05 1863 0.424E-03 0.285E-02
RMM: 15 -0.159877531207E+04 0.16159E-04 -0.23586E-05 1558 0.290E-03 0.170E-02
RMM: 16 -0.159877531041E+04 0.16643E-05 -0.88861E-06 1374 0.190E-03
1891 T= 1565. E= -.14733242E+04 F= -.15987753E+04 E0= -.15987883E+04 EK= 0.58046E+02 SP= 0.67E+02 SK= 0.26E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159748191387E+04 0.12934E+01 -0.14905E+00 2421 0.858E-01 0.583E-01
RMM: 2 -0.159774957652E+04 -0.26766E+00 -0.40578E-01 2901 0.326E-01 0.267E+00
RMM: 3 -0.159756396768E+04 0.18561E+00 -0.64367E-02 2629 0.141E-01 0.140E+00
RMM: 4 -0.159766151127E+04 -0.97544E-01 -0.48350E-02 2595 0.111E-01 0.173E+00
RMM: 5 -0.159770462041E+04 -0.43109E-01 -0.22931E-02 2497 0.810E-02 0.241E+00
RMM: 6 -0.159753053828E+04 0.17408E+00 -0.93731E-03 2479 0.559E-02 0.638E-01
RMM: 7 -0.159753247285E+04 -0.19346E-02 -0.67674E-03 2575 0.437E-02 0.437E-01
RMM: 8 -0.159752763266E+04 0.48402E-02 -0.33284E-03 2509 0.315E-02 0.435E-01
RMM: 9 -0.159752519391E+04 0.24388E-02 -0.22081E-03 2526 0.278E-02 0.241E-01
RMM: 10 -0.159752442062E+04 0.77328E-03 -0.13836E-03 2516 0.226E-02 0.185E-01
RMM: 11 -0.159752430876E+04 0.11186E-03 -0.75081E-04 2474 0.177E-02 0.162E-01
RMM: 12 -0.159752381219E+04 0.49657E-03 -0.30634E-04 2420 0.118E-02 0.744E-02
RMM: 13 -0.159752375909E+04 0.53093E-04 -0.10752E-04 2314 0.672E-03 0.522E-02
RMM: 14 -0.159752372841E+04 0.30685E-04 -0.41692E-05 1765 0.400E-03 0.292E-02
RMM: 15 -0.159752371941E+04 0.89966E-05 -0.19077E-05 1478 0.274E-03
1892 T= 1508. E= -.14732919E+04 F= -.15975237E+04 E0= -.15975364E+04 EK= 0.55935E+02 SP= 0.68E+02 SK= 0.28E+00
Information: wavefunction orthogonal band 1207 0.8875
Information: wavefunction orthogonal band 1209 0.8798
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159648539254E+04 0.10383E+01 -0.13791E+00 2420 0.831E-01 0.579E-01
RMM: 2 -0.159654283027E+04 -0.57438E-01 -0.36960E-01 2910 0.312E-01 0.111E+00
RMM: 3 -0.159675066877E+04 -0.20784E+00 -0.62242E-02 2589 0.140E-01 0.303E+00
RMM: 4 -0.159684322972E+04 -0.92561E-01 -0.46433E-02 2557 0.112E-01 0.388E+00
RMM: 5 -0.159670390080E+04 0.13933E+00 -0.30524E-02 2551 0.931E-02 0.176E+00
RMM: 6 -0.159653279704E+04 0.17110E+00 -0.11565E-02 2485 0.639E-02 0.539E-01
RMM: 7 -0.159652761970E+04 0.51773E-02 -0.70637E-03 2555 0.462E-02 0.378E-01
RMM: 8 -0.159653366171E+04 -0.60420E-02 -0.39317E-03 2556 0.329E-02 0.496E-01
RMM: 9 -0.159652593805E+04 0.77237E-02 -0.23793E-03 2531 0.261E-02 0.274E-01
RMM: 10 -0.159652394238E+04 0.19957E-02 -0.12189E-03 2483 0.221E-02 0.172E-01
RMM: 11 -0.159652409523E+04 -0.15285E-03 -0.80937E-04 2498 0.176E-02 0.175E-01
RMM: 12 -0.159652366374E+04 0.43150E-03 -0.36549E-04 2440 0.127E-02 0.839E-02
RMM: 13 -0.159652353492E+04 0.12882E-03 -0.12485E-04 2297 0.745E-03 0.389E-02
RMM: 14 -0.159652351634E+04 0.18575E-04 -0.41435E-05 1729 0.398E-03 0.203E-02
RMM: 15 -0.159652351407E+04 0.22695E-05 -0.15104E-05 1405 0.234E-03
1893 T= 1458. E= -.14732614E+04 F= -.15965235E+04 E0= -.15965330E+04 EK= 0.54096E+02 SP= 0.69E+02 SK= 0.27E+00
Information: wavefunction orthogonal band 1210 0.8997
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159608514465E+04 0.43837E+00 -0.12688E+00 2422 0.800E-01 0.563E-01
RMM: 2 -0.159663527278E+04 -0.55013E+00 -0.37301E-01 2888 0.309E-01 0.434E+00
RMM: 3 -0.159613242076E+04 0.50285E+00 -0.67612E-02 2545 0.148E-01 0.870E-01
RMM: 4 -0.159661322088E+04 -0.48080E+00 -0.57099E-02 2586 0.119E-01 0.403E+00
RMM: 5 -0.159616113963E+04 0.45208E+00 -0.26468E-02 2500 0.907E-02 0.106E+00
RMM: 6 -0.159612619516E+04 0.34944E-01 -0.10810E-02 2509 0.616E-02 0.463E-01
RMM: 7 -0.159613443648E+04 -0.82413E-02 -0.62928E-03 2612 0.390E-02 0.518E-01
RMM: 8 -0.159613275352E+04 0.16830E-02 -0.51107E-03 2607 0.348E-02 0.528E-01
RMM: 9 -0.159612154598E+04 0.11208E-01 -0.26227E-03 2527 0.299E-02 0.214E-01
RMM: 10 -0.159612127979E+04 0.26619E-03 -0.11934E-03 2461 0.216E-02 0.185E-01
RMM: 11 -0.159612080256E+04 0.47723E-03 -0.58686E-04 2447 0.155E-02 0.108E-01
RMM: 12 -0.159612059086E+04 0.21170E-03 -0.19636E-04 2334 0.960E-03 0.512E-02
RMM: 13 -0.159612055369E+04 0.37169E-04 -0.74334E-05 2100 0.516E-03 0.224E-02
RMM: 14 -0.159612055127E+04 0.24164E-05 -0.26710E-05 1604 0.297E-03
1894 T= 1426. E= -.14732548E+04 F= -.15961206E+04 E0= -.15961261E+04 EK= 0.52892E+02 SP= 0.70E+02 SK= 0.24E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159630627840E+04 -0.18572E+00 -0.11772E+00 2423 0.768E-01 0.528E-01
RMM: 2 -0.159664194952E+04 -0.33567E+00 -0.34257E-01 2910 0.295E-01 0.322E+00
RMM: 3 -0.159636039535E+04 0.28155E+00 -0.54850E-02 2582 0.132E-01 0.108E+00
RMM: 4 -0.159643861059E+04 -0.78215E-01 -0.39734E-02 2602 0.101E-01 0.162E+00
RMM: 5 -0.159634797601E+04 0.90635E-01 -0.14177E-02 2446 0.706E-02 0.734E-01
RMM: 6 -0.159634868295E+04 -0.70693E-03 -0.64455E-03 2540 0.441E-02 0.696E-01
RMM: 7 -0.159637114213E+04 -0.22459E-01 -0.43706E-03 2539 0.325E-02 0.909E-01
RMM: 8 -0.159634725305E+04 0.23889E-01 -0.36432E-03 2635 0.301E-02 0.440E-01
RMM: 9 -0.159634056544E+04 0.66876E-02 -0.19918E-03 2521 0.272E-02 0.219E-01
RMM: 10 -0.159634013808E+04 0.42736E-03 -0.10303E-03 2481 0.207E-02 0.166E-01
RMM: 11 -0.159633976045E+04 0.37763E-03 -0.42441E-04 2431 0.137E-02 0.884E-02
RMM: 12 -0.159633965976E+04 0.10069E-03 -0.18020E-04 2350 0.842E-03 0.610E-02
RMM: 13 -0.159633956496E+04 0.94807E-04 -0.61268E-05 2049 0.498E-03 0.300E-02
RMM: 14 -0.159633955102E+04 0.13933E-04 -0.27531E-05 1609 0.303E-03 0.186E-02
RMM: 15 -0.159633954831E+04 0.27162E-05 -0.10390E-05 1373 0.196E-03
1895 T= 1412. E= -.14732620E+04 F= -.15963395E+04 E0= -.15963424E+04 EK= 0.52373E+02 SP= 0.71E+02 SK= 0.19E+00
Information: wavefunction orthogonal band 1202 0.8941
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159693736562E+04 -0.59781E+00 -0.11635E+00 2421 0.758E-01 0.542E-01
RMM: 2 -0.159697461553E+04 -0.37250E-01 -0.32380E-01 2916 0.290E-01 0.546E-01
RMM: 3 -0.159745155579E+04 -0.47694E+00 -0.63200E-02 2578 0.137E-01 0.424E+00
RMM: 4 -0.159711360705E+04 0.33795E+00 -0.33795E-02 2512 0.103E-01 0.160E+00
RMM: 5 -0.159706042778E+04 0.53179E-01 -0.16327E-02 2547 0.712E-02 0.194E+00
RMM: 6 -0.159698065786E+04 0.79770E-01 -0.11223E-02 2523 0.580E-02 0.768E-01
RMM: 7 -0.159697360194E+04 0.70559E-02 -0.56204E-03 2512 0.438E-02 0.334E-01
RMM: 8 -0.159697883130E+04 -0.52294E-02 -0.30539E-03 2536 0.296E-02 0.436E-01
RMM: 9 -0.159697265272E+04 0.61786E-02 -0.19460E-03 2517 0.238E-02 0.270E-01
RMM: 10 -0.159697097797E+04 0.16748E-02 -0.11404E-03 2491 0.211E-02 0.169E-01
RMM: 11 -0.159697140507E+04 -0.42710E-03 -0.76088E-04 2513 0.168E-02 0.185E-01
RMM: 12 -0.159697060523E+04 0.79984E-03 -0.38950E-04 2472 0.127E-02 0.706E-02
RMM: 13 -0.159697049421E+04 0.11102E-03 -0.11108E-04 2304 0.718E-03 0.353E-02
RMM: 14 -0.159697048379E+04 0.10421E-04 -0.42084E-05 1734 0.366E-03 0.234E-02
RMM: 15 -0.159697047845E+04 0.53381E-05 -0.13146E-05 1378 0.222E-03
1896 T= 1411. E= -.14732841E+04 F= -.15969705E+04 E0= -.15969731E+04 EK= 0.52331E+02 SP= 0.71E+02 SK= 0.15E+00
Information: wavefunction orthogonal band 1206 0.8859
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159770328031E+04 -0.73280E+00 -0.11895E+00 2420 0.766E-01 0.587E-01
RMM: 2 -0.159779870081E+04 -0.95421E-01 -0.32556E-01 2895 0.295E-01 0.144E+00
RMM: 3 -0.159784783527E+04 -0.49134E-01 -0.53152E-02 2610 0.128E-01 0.202E+00
RMM: 4 -0.159820342044E+04 -0.35559E+00 -0.45575E-02 2623 0.103E-01 0.343E+00
RMM: 5 -0.159780894817E+04 0.39447E+00 -0.22978E-02 2493 0.840E-02 0.180E+00
RMM: 6 -0.159774494402E+04 0.64004E-01 -0.16020E-02 2547 0.715E-02 0.664E-01
RMM: 7 -0.159774419824E+04 0.74578E-03 -0.66984E-03 2546 0.450E-02 0.430E-01
RMM: 8 -0.159774518033E+04 -0.98209E-03 -0.36489E-03 2520 0.310E-02 0.543E-01
RMM: 9 -0.159773707039E+04 0.81099E-02 -0.21304E-03 2498 0.278E-02 0.225E-01
RMM: 10 -0.159773666203E+04 0.40836E-03 -0.10495E-03 2467 0.212E-02 0.166E-01
RMM: 11 -0.159773650456E+04 0.15748E-03 -0.60394E-04 2452 0.164E-02 0.134E-01
RMM: 12 -0.159773633377E+04 0.17079E-03 -0.28243E-04 2393 0.114E-02 0.931E-02
RMM: 13 -0.159773623300E+04 0.10077E-03 -0.99153E-05 2288 0.680E-03 0.352E-02
RMM: 14 -0.159773621278E+04 0.20214E-04 -0.38005E-05 1694 0.351E-03 0.216E-02
RMM: 15 -0.159773621076E+04 0.20201E-05 -0.11960E-05 1376 0.211E-03
1897 T= 1415. E= -.14732963E+04 F= -.15977362E+04 E0= -.15977413E+04 EK= 0.52510E+02 SP= 0.72E+02 SK= 0.12E+00
Information: wavefunction orthogonal band 1202 0.8937
Information: wavefunction orthogonal band 1209 0.8968
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159846698721E+04 -0.73077E+00 -0.12213E+00 2421 0.779E-01 0.577E-01
RMM: 2 -0.159856256982E+04 -0.95583E-01 -0.32758E-01 2887 0.297E-01 0.150E+00
RMM: 3 -0.159862070337E+04 -0.58134E-01 -0.53572E-02 2646 0.127E-01 0.217E+00
RMM: 4 -0.159865353307E+04 -0.32830E-01 -0.40169E-02 2544 0.105E-01 0.198E+00
RMM: 5 -0.159870117393E+04 -0.47641E-01 -0.21970E-02 2515 0.788E-02 0.289E+00
RMM: 6 -0.159850337989E+04 0.19779E+00 -0.10030E-02 2499 0.579E-02 0.455E-01
RMM: 7 -0.159850540795E+04 -0.20281E-02 -0.49345E-03 2521 0.433E-02 0.373E-01
RMM: 8 -0.159851219747E+04 -0.67895E-02 -0.43019E-03 2596 0.322E-02 0.550E-01
RMM: 9 -0.159850158394E+04 0.10614E-01 -0.22652E-03 2523 0.271E-02 0.245E-01
RMM: 10 -0.159850107727E+04 0.50667E-03 -0.11823E-03 2483 0.220E-02 0.165E-01
RMM: 11 -0.159850131012E+04 -0.23285E-03 -0.67926E-04 2471 0.166E-02 0.150E-01
RMM: 12 -0.159850080595E+04 0.50417E-03 -0.29949E-04 2434 0.112E-02 0.856E-02
RMM: 13 -0.159850066523E+04 0.14072E-03 -0.94494E-05 2303 0.630E-03 0.448E-02
RMM: 14 -0.159850063780E+04 0.27425E-04 -0.42582E-05 1729 0.356E-03 0.287E-02
RMM: 15 -0.159850062972E+04 0.80825E-05 -0.14578E-05 1401 0.234E-03
1898 T= 1422. E= -.14733013E+04 F= -.15985006E+04 E0= -.15985088E+04 EK= 0.52766E+02 SP= 0.72E+02 SK= 0.90E-01
Information: wavefunction orthogonal band 1210 0.8893
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159916958622E+04 -0.66895E+00 -0.12117E+00 2421 0.784E-01 0.563E-01
RMM: 2 -0.159922196737E+04 -0.52381E-01 -0.31547E-01 2903 0.294E-01 0.996E-01
RMM: 3 -0.159945271324E+04 -0.23075E+00 -0.56272E-02 2626 0.130E-01 0.313E+00
RMM: 4 -0.159937311007E+04 0.79603E-01 -0.36487E-02 2474 0.109E-01 0.312E+00
RMM: 5 -0.159939634536E+04 -0.23235E-01 -0.26339E-02 2543 0.875E-02 0.204E+00
RMM: 6 -0.159921133806E+04 0.18501E+00 -0.11164E-02 2492 0.627E-02 0.510E-01
RMM: 7 -0.159920821749E+04 0.31206E-02 -0.44289E-03 2498 0.408E-02 0.449E-01
RMM: 8 -0.159921229857E+04 -0.40811E-02 -0.35278E-03 2543 0.306E-02 0.507E-01
RMM: 9 -0.159920272409E+04 0.95745E-02 -0.18831E-03 2500 0.260E-02 0.234E-01
RMM: 10 -0.159920269051E+04 0.33585E-04 -0.11359E-03 2489 0.216E-02 0.212E-01
RMM: 11 -0.159920240895E+04 0.28156E-03 -0.74012E-04 2483 0.178E-02 0.144E-01
RMM: 12 -0.159920221925E+04 0.18970E-03 -0.33407E-04 2402 0.124E-02 0.866E-02
RMM: 13 -0.159920214703E+04 0.72216E-04 -0.11078E-04 2308 0.702E-03 0.460E-02
RMM: 14 -0.159920212462E+04 0.22418E-04 -0.46670E-05 1772 0.386E-03 0.248E-02
RMM: 15 -0.159920212393E+04 0.68580E-06 -0.16748E-05 1417 0.251E-03
1899 T= 1429. E= -.14733076E+04 F= -.15992021E+04 E0= -.15992115E+04 EK= 0.53023E+02 SP= 0.73E+02 SK= 0.67E-01
Information: wavefunction orthogonal band 1206 0.8904
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159976650263E+04 -0.56438E+00 -0.11918E+00 2420 0.778E-01 0.571E-01
RMM: 2 -0.159980785843E+04 -0.41356E-01 -0.31861E-01 2915 0.294E-01 0.707E-01
RMM: 3 -0.160020711525E+04 -0.39926E+00 -0.60481E-02 2577 0.135E-01 0.367E+00
RMM: 4 -0.159999033805E+04 0.21678E+00 -0.33725E-02 2479 0.107E-01 0.232E+00
RMM: 5 -0.159984052539E+04 0.14981E+00 -0.15486E-02 2538 0.723E-02 0.162E+00
RMM: 6 -0.159980928176E+04 0.31244E-01 -0.11383E-02 2519 0.614E-02 0.585E-01
RMM: 7 -0.159980630098E+04 0.29808E-02 -0.40538E-03 2506 0.369E-02 0.430E-01
RMM: 8 -0.159981051415E+04 -0.42132E-02 -0.37806E-03 2600 0.303E-02 0.518E-01
RMM: 9 -0.159980117488E+04 0.93393E-02 -0.24458E-03 2596 0.251E-02 0.244E-01
RMM: 10 -0.159979977317E+04 0.14017E-02 -0.10962E-03 2489 0.208E-02 0.181E-01
RMM: 11 -0.159979948659E+04 0.28658E-03 -0.71242E-04 2479 0.174E-02 0.147E-01
RMM: 12 -0.159979923169E+04 0.25490E-03 -0.32434E-04 2415 0.123E-02 0.906E-02
RMM: 13 -0.159979913902E+04 0.92669E-04 -0.10654E-04 2300 0.716E-03 0.447E-02
RMM: 14 -0.159979911327E+04 0.25753E-04 -0.34563E-05 1690 0.378E-03 0.245E-02
RMM: 15 -0.159979910894E+04 0.43267E-05 -0.13096E-05 1377 0.229E-03
1900 T= 1435. E= -.14733204E+04 F= -.15997991E+04 E0= -.15998079E+04 EK= 0.53229E+02 SP= 0.73E+02 SK= 0.49E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160018436175E+04 -0.38525E+00 -0.12149E+00 2420 0.780E-01 0.582E-01
RMM: 2 -0.160029486924E+04 -0.11051E+00 -0.34163E-01 2924 0.299E-01 0.156E+00
RMM: 3 -0.160030476168E+04 -0.98924E-02 -0.53206E-02 2592 0.130E-01 0.185E+00
RMM: 4 -0.160050596781E+04 -0.20121E+00 -0.44055E-02 2524 0.111E-01 0.329E+00
RMM: 5 -0.160039377113E+04 0.11220E+00 -0.23770E-02 2515 0.841E-02 0.198E+00
RMM: 6 -0.160022446146E+04 0.16931E+00 -0.11906E-02 2510 0.643E-02 0.502E-01
RMM: 7 -0.160022700909E+04 -0.25476E-02 -0.60765E-03 2550 0.432E-02 0.419E-01
RMM: 8 -0.160022821041E+04 -0.12013E-02 -0.37073E-03 2545 0.307E-02 0.520E-01
RMM: 9 -0.160022062108E+04 0.75893E-02 -0.19247E-03 2497 0.260E-02 0.241E-01
RMM: 10 -0.160021972019E+04 0.90089E-03 -0.95690E-04 2470 0.200E-02 0.172E-01
RMM: 11 -0.160021957233E+04 0.14786E-03 -0.57390E-04 2449 0.159E-02 0.123E-01
RMM: 12 -0.160021939215E+04 0.18018E-03 -0.26463E-04 2372 0.112E-02 0.667E-02
RMM: 13 -0.160021935531E+04 0.36842E-04 -0.83862E-05 2258 0.614E-03 0.467E-02
RMM: 14 -0.160021932604E+04 0.29266E-04 -0.32400E-05 1655 0.344E-03 0.180E-02
RMM: 15 -0.160021932337E+04 0.26710E-05 -0.11688E-05 1375 0.213E-03
1901 T= 1437. E= -.14733308E+04 F= -.16002193E+04 E0= -.16002281E+04 EK= 0.53316E+02 SP= 0.74E+02 SK= 0.35E-01
Information: wavefunction orthogonal band 1209 0.8827
Information: wavefunction orthogonal band 1210 0.8754
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160037149054E+04 -0.15216E+00 -0.12381E+00 2424 0.794E-01 0.578E-01
RMM: 2 -0.160042177282E+04 -0.50282E-01 -0.33113E-01 2914 0.299E-01 0.759E-01
RMM: 3 -0.160069485334E+04 -0.27308E+00 -0.56312E-02 2610 0.130E-01 0.310E+00
RMM: 4 -0.160076880066E+04 -0.73947E-01 -0.41068E-02 2518 0.110E-01 0.314E+00
RMM: 5 -0.160046002885E+04 0.30877E+00 -0.18488E-02 2486 0.808E-02 0.167E+00
RMM: 6 -0.160041364000E+04 0.46389E-01 -0.11311E-02 2517 0.612E-02 0.522E-01
RMM: 7 -0.160040850163E+04 0.51384E-02 -0.42008E-03 2464 0.402E-02 0.398E-01
RMM: 8 -0.160041313168E+04 -0.46301E-02 -0.31143E-03 2541 0.305E-02 0.431E-01
RMM: 9 -0.160040922164E+04 0.39100E-02 -0.23429E-03 2576 0.248E-02 0.263E-01
RMM: 10 -0.160040715584E+04 0.20658E-02 -0.13703E-03 2535 0.212E-02 0.192E-01
RMM: 11 -0.160040643215E+04 0.72368E-03 -0.75773E-04 2486 0.173E-02 0.141E-01
RMM: 12 -0.160040608000E+04 0.35215E-03 -0.32434E-04 2430 0.119E-02 0.821E-02
RMM: 13 -0.160040597066E+04 0.10934E-03 -0.10108E-04 2293 0.690E-03 0.409E-02
RMM: 14 -0.160040594897E+04 0.21692E-04 -0.36892E-05 1695 0.370E-03 0.217E-02
RMM: 15 -0.160040594516E+04 0.38094E-05 -0.12927E-05 1378 0.225E-03
1902 T= 1435. E= -.14733311E+04 F= -.16004059E+04 E0= -.16004174E+04 EK= 0.53235E+02 SP= 0.74E+02 SK= 0.23E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160036460468E+04 0.41344E-01 -0.12905E+00 2422 0.803E-01 0.559E-01
RMM: 2 -0.160041000571E+04 -0.45401E-01 -0.35274E-01 2926 0.305E-01 0.784E-01
RMM: 3 -0.160074421162E+04 -0.33421E+00 -0.62846E-02 2585 0.139E-01 0.368E+00
RMM: 4 -0.160059221688E+04 0.15199E+00 -0.40947E-02 2538 0.108E-01 0.310E+00
RMM: 5 -0.160061002905E+04 -0.17812E-01 -0.27172E-02 2536 0.909E-02 0.202E+00
RMM: 6 -0.160041622569E+04 0.19380E+00 -0.11359E-02 2489 0.617E-02 0.696E-01
RMM: 7 -0.160040822427E+04 0.80014E-02 -0.70612E-03 2551 0.465E-02 0.407E-01
RMM: 8 -0.160040986302E+04 -0.16388E-02 -0.41141E-03 2544 0.325E-02 0.480E-01
RMM: 9 -0.160040273052E+04 0.71325E-02 -0.21326E-03 2509 0.267E-02 0.270E-01
RMM: 10 -0.160040186257E+04 0.86795E-03 -0.12651E-03 2495 0.220E-02 0.207E-01
RMM: 11 -0.160040165051E+04 0.21207E-03 -0.78127E-04 2481 0.183E-02 0.151E-01
RMM: 12 -0.160040148910E+04 0.16140E-03 -0.39995E-04 2461 0.130E-02 0.104E-01
RMM: 13 -0.160040122076E+04 0.26834E-03 -0.14302E-04 2315 0.781E-03 0.463E-02
RMM: 14 -0.160040117914E+04 0.41627E-04 -0.47850E-05 1817 0.422E-03 0.266E-02
RMM: 15 -0.160040117102E+04 0.81131E-05 -0.18251E-05 1464 0.257E-03
1903 T= 1429. E= -.14733225E+04 F= -.16004012E+04 E0= -.16004163E+04 EK= 0.53029E+02 SP= 0.74E+02 SK= 0.13E-01
Information: wavefunction orthogonal band 1205 0.8837
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160035029810E+04 0.50881E-01 -0.12552E+00 2420 0.791E-01 0.524E-01
RMM: 2 -0.160047521754E+04 -0.12492E+00 -0.34102E-01 2924 0.301E-01 0.176E+00
RMM: 3 -0.160042914592E+04 0.46072E-01 -0.48110E-02 2683 0.122E-01 0.139E+00
RMM: 4 -0.160047339150E+04 -0.44246E-01 -0.25520E-02 2568 0.860E-02 0.124E+00
RMM: 5 -0.160046442914E+04 0.89624E-02 -0.11942E-02 2485 0.601E-02 0.172E+00
RMM: 6 -0.160038732052E+04 0.77109E-01 -0.51437E-03 2489 0.422E-02 0.389E-01
RMM: 7 -0.160039144661E+04 -0.41261E-02 -0.42335E-03 2570 0.354E-02 0.411E-01
RMM: 8 -0.160039166420E+04 -0.21759E-03 -0.31346E-03 2595 0.282E-02 0.453E-01
RMM: 9 -0.160038605813E+04 0.56061E-02 -0.17655E-03 2528 0.251E-02 0.212E-01
RMM: 10 -0.160038581443E+04 0.24369E-03 -0.11995E-03 2546 0.202E-02 0.153E-01
RMM: 11 -0.160038537324E+04 0.44119E-03 -0.55909E-04 2473 0.148E-02 0.101E-01
RMM: 12 -0.160038518526E+04 0.18798E-03 -0.18479E-04 2342 0.906E-03 0.649E-02
RMM: 13 -0.160038511284E+04 0.72423E-04 -0.63505E-05 2065 0.513E-03 0.334E-02
RMM: 14 -0.160038510289E+04 0.99514E-05 -0.24927E-05 1588 0.310E-03
1904 T= 1425. E= -.14733079E+04 F= -.16003851E+04 E0= -.16004018E+04 EK= 0.52880E+02 SP= 0.74E+02 SK= 0.53E-02
Information: wavefunction orthogonal band 1207 0.8947
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160059365614E+04 -0.20854E+00 -0.12290E+00 2420 0.791E-01 0.560E-01
RMM: 2 -0.160086338020E+04 -0.26972E+00 -0.33523E-01 2905 0.300E-01 0.295E+00
RMM: 3 -0.160065728675E+04 0.20609E+00 -0.54338E-02 2569 0.133E-01 0.120E+00
RMM: 4 -0.160106498005E+04 -0.40769E+00 -0.43769E-02 2522 0.111E-01 0.398E+00
RMM: 5 -0.160064411452E+04 0.42087E+00 -0.22490E-02 2496 0.861E-02 0.861E-01
RMM: 6 -0.160063445813E+04 0.96564E-02 -0.76576E-03 2457 0.586E-02 0.509E-01
RMM: 7 -0.160063385156E+04 0.60657E-03 -0.44408E-03 2575 0.334E-02 0.475E-01
RMM: 8 -0.160063849041E+04 -0.46388E-02 -0.36324E-03 2569 0.317E-02 0.497E-01
RMM: 9 -0.160063021274E+04 0.82777E-02 -0.26490E-03 2600 0.262E-02 0.280E-01
RMM: 10 -0.160062722176E+04 0.29910E-02 -0.12381E-03 2500 0.215E-02 0.154E-01
RMM: 11 -0.160062707595E+04 0.14581E-03 -0.59513E-04 2459 0.156E-02 0.125E-01
RMM: 12 -0.160062681625E+04 0.25970E-03 -0.20772E-04 2356 0.999E-03 0.540E-02
RMM: 13 -0.160062680064E+04 0.15619E-04 -0.77749E-05 2198 0.532E-03 0.401E-02
RMM: 14 -0.160062676584E+04 0.34794E-04 -0.28822E-05 1650 0.323E-03 0.274E-02
RMM: 15 -0.160062675579E+04 0.10053E-04 -0.11804E-05 1374 0.218E-03 0.191E-02
RMM: 16 -0.160062675258E+04 0.32045E-05 -0.62571E-06 1355 0.152E-03
1905 T= 1430. E= -.14733042E+04 F= -.16006268E+04 E0= -.16006432E+04 EK= 0.53042E+02 SP= 0.74E+02 SK= 0.11E-02
Information: wavefunction orthogonal band 1208 0.8983
Information: wavefunction orthogonal band 1209 0.8961
Information: wavefunction orthogonal band 1210 0.8477
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160122215631E+04 -0.59540E+00 -0.11839E+00 2420 0.785E-01 0.575E-01
RMM: 2 -0.160128143054E+04 -0.59274E-01 -0.31189E-01 2924 0.287E-01 0.109E+00
RMM: 3 -0.160144085217E+04 -0.15942E+00 -0.49194E-02 2611 0.124E-01 0.266E+00
RMM: 4 -0.160144126640E+04 -0.41424E-03 -0.26711E-02 2482 0.943E-02 0.249E+00
RMM: 5 -0.160126633676E+04 0.17493E+00 -0.11223E-02 2475 0.640E-02 0.855E-01
RMM: 6 -0.160125657065E+04 0.97661E-02 -0.55631E-03 2479 0.476E-02 0.397E-01
RMM: 7 -0.160126527352E+04 -0.87029E-02 -0.42061E-03 2560 0.333E-02 0.502E-01
RMM: 8 -0.160125806170E+04 0.72118E-02 -0.30641E-03 2581 0.292E-02 0.336E-01
RMM: 9 -0.160126263144E+04 -0.45697E-02 -0.26807E-03 2660 0.256E-02 0.409E-01
RMM: 10 -0.160125508003E+04 0.75514E-02 -0.17153E-03 2609 0.213E-02 0.177E-01
RMM: 11 -0.160125428876E+04 0.79127E-03 -0.67098E-04 2464 0.168E-02 0.117E-01
RMM: 12 -0.160125406426E+04 0.22450E-03 -0.24131E-04 2368 0.103E-02 0.678E-02
RMM: 13 -0.160125395850E+04 0.10577E-03 -0.76116E-05 2257 0.572E-03 0.346E-02
RMM: 14 -0.160125393616E+04 0.22338E-04 -0.25299E-05 1594 0.313E-03 0.215E-02
RMM: 15 -0.160125393043E+04 0.57308E-05 -0.97545E-06 1374 0.196E-03
1906 T= 1446. E= -.14733144E+04 F= -.16012539E+04 E0= -.16012713E+04 EK= 0.53638E+02 SP= 0.74E+02 SK= 0.16E-05
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160211243858E+04 -0.85850E+00 -0.11382E+00 2421 0.775E-01 0.575E-01
RMM: 2 -0.160223574409E+04 -0.12331E+00 -0.29681E-01 2904 0.281E-01 0.174E+00
RMM: 3 -0.160221203802E+04 0.23706E-01 -0.47860E-02 2618 0.123E-01 0.169E+00
RMM: 4 -0.160271503376E+04 -0.50300E+00 -0.52761E-02 2607 0.105E-01 0.341E+00
RMM: 5 -0.160223646600E+04 0.47857E+00 -0.32638E-02 2550 0.948E-02 0.215E+00
RMM: 6 -0.160214792637E+04 0.88540E-01 -0.14486E-02 2513 0.706E-02 0.428E-01
RMM: 7 -0.160215246720E+04 -0.45408E-02 -0.80004E-03 2606 0.447E-02 0.484E-01
RMM: 8 -0.160214770369E+04 0.47635E-02 -0.41568E-03 2523 0.336E-02 0.472E-01
RMM: 9 -0.160214294654E+04 0.47572E-02 -0.17841E-03 2471 0.262E-02 0.206E-01
RMM: 10 -0.160214283238E+04 0.11416E-03 -0.10500E-03 2489 0.198E-02 0.164E-01
RMM: 11 -0.160214261215E+04 0.22023E-03 -0.66182E-04 2487 0.159E-02 0.130E-01
RMM: 12 -0.160214229255E+04 0.31960E-03 -0.27804E-04 2427 0.108E-02 0.819E-02
RMM: 13 -0.160214212572E+04 0.16682E-03 -0.91110E-05 2275 0.616E-03 0.369E-02
RMM: 14 -0.160214210957E+04 0.16156E-04 -0.35074E-05 1664 0.355E-03 0.267E-02
RMM: 15 -0.160214210020E+04 0.93620E-05 -0.13432E-05 1384 0.227E-03
1907 T= 1470. E= -.14733338E+04 F= -.16021421E+04 E0= -.16021635E+04 EK= 0.54533E+02 SP= 0.74E+02 SK= 0.60E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160294918303E+04 -0.80707E+00 -0.11551E+00 2421 0.770E-01 0.608E-01
RMM: 2 -0.160299910101E+04 -0.49918E-01 -0.31172E-01 2925 0.283E-01 0.707E-01
RMM: 3 -0.160334707353E+04 -0.34797E+00 -0.61616E-02 2564 0.135E-01 0.338E+00
RMM: 4 -0.160313663629E+04 0.21044E+00 -0.40436E-02 2492 0.113E-01 0.199E+00
RMM: 5 -0.160324054880E+04 -0.10391E+00 -0.23987E-02 2550 0.835E-02 0.327E+00
RMM: 6 -0.160298692142E+04 0.25363E+00 -0.12443E-02 2502 0.639E-02 0.615E-01
RMM: 7 -0.160298321495E+04 0.37065E-02 -0.52930E-03 2493 0.464E-02 0.314E-01
RMM: 8 -0.160299276700E+04 -0.95521E-02 -0.43496E-03 2579 0.326E-02 0.539E-01
RMM: 9 -0.160298133823E+04 0.11429E-01 -0.19686E-03 2502 0.250E-02 0.191E-01
RMM: 10 -0.160298112885E+04 0.20938E-03 -0.10445E-03 2484 0.201E-02 0.161E-01
RMM: 11 -0.160298129293E+04 -0.16408E-03 -0.60394E-04 2476 0.161E-02 0.126E-01
RMM: 12 -0.160298098300E+04 0.30993E-03 -0.32137E-04 2457 0.110E-02 0.794E-02
RMM: 13 -0.160298085792E+04 0.12508E-03 -0.10338E-04 2305 0.663E-03 0.378E-02
RMM: 14 -0.160298084560E+04 0.12321E-04 -0.43980E-05 1762 0.369E-03 0.308E-02
RMM: 15 -0.160298082869E+04 0.16909E-04 -0.15771E-05 1415 0.242E-03 0.178E-02
RMM: 16 -0.160298082494E+04 0.37461E-05 -0.72701E-06 1361 0.167E-03
1908 T= 1493. E= -.14733614E+04 F= -.16029808E+04 E0= -.16030074E+04 EK= 0.55398E+02 SP= 0.74E+02 SK= 0.12E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160337631050E+04 -0.39548E+00 -0.12572E+00 2421 0.782E-01 0.597E-01
RMM: 2 -0.160345718428E+04 -0.80874E-01 -0.35804E-01 2936 0.299E-01 0.132E+00
RMM: 3 -0.160356100682E+04 -0.10382E+00 -0.52005E-02 2585 0.129E-01 0.239E+00
RMM: 4 -0.160392242173E+04 -0.36141E+00 -0.43919E-02 2528 0.111E-01 0.402E+00
RMM: 5 -0.160343301271E+04 0.48941E+00 -0.22552E-02 2497 0.872E-02 0.102E+00
RMM: 6 -0.160343043823E+04 0.25745E-02 -0.10149E-02 2548 0.581E-02 0.598E-01
RMM: 7 -0.160341561526E+04 0.14823E-01 -0.34952E-03 2454 0.354E-02 0.374E-01
RMM: 8 -0.160342097741E+04 -0.53621E-02 -0.30693E-03 2558 0.294E-02 0.428E-01
RMM: 9 -0.160341438704E+04 0.65904E-02 -0.16528E-03 2523 0.222E-02 0.186E-01
RMM: 10 -0.160341426259E+04 0.12446E-03 -0.96290E-04 2511 0.186E-02 0.166E-01
RMM: 11 -0.160341383488E+04 0.42771E-03 -0.65694E-04 2520 0.153E-02 0.123E-01
RMM: 12 -0.160341344646E+04 0.38842E-03 -0.24953E-04 2413 0.105E-02 0.662E-02
RMM: 13 -0.160341336423E+04 0.82222E-04 -0.81615E-05 2241 0.599E-03 0.375E-02
RMM: 14 -0.160341334437E+04 0.19864E-04 -0.30935E-05 1639 0.340E-03 0.211E-02
RMM: 15 -0.160341334188E+04 0.24870E-05 -0.12441E-05 1376 0.222E-03
1909 T= 1506. E= -.14733791E+04 F= -.16034133E+04 E0= -.16034420E+04 EK= 0.55873E+02 SP= 0.74E+02 SK= 0.12E-02
Information: wavefunction orthogonal band 1210 0.8716
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160321256215E+04 0.20078E+00 -0.13240E+00 2421 0.803E-01 0.600E-01
RMM: 2 -0.160331998888E+04 -0.10743E+00 -0.36616E-01 2916 0.310E-01 0.159E+00
RMM: 3 -0.160336187317E+04 -0.41884E-01 -0.56128E-02 2627 0.132E-01 0.208E+00
RMM: 4 -0.160337099896E+04 -0.91258E-02 -0.34861E-02 2548 0.999E-02 0.165E+00
RMM: 5 -0.160334352562E+04 0.27473E-01 -0.15370E-02 2501 0.690E-02 0.188E+00
RMM: 6 -0.160325362120E+04 0.89904E-01 -0.60228E-03 2478 0.444E-02 0.448E-01
RMM: 7 -0.160325303768E+04 0.58352E-03 -0.44254E-03 2566 0.369E-02 0.339E-01
RMM: 8 -0.160325243710E+04 0.60058E-03 -0.17861E-03 2465 0.259E-02 0.255E-01
RMM: 9 -0.160325646583E+04 -0.40287E-02 -0.18490E-03 2608 0.227E-02 0.322E-01
RMM: 10 -0.160325245425E+04 0.40116E-02 -0.15095E-03 2630 0.196E-02 0.263E-01
RMM: 11 -0.160325123771E+04 0.12165E-02 -0.71729E-04 2494 0.170E-02 0.127E-01
RMM: 12 -0.160325104916E+04 0.18854E-03 -0.25926E-04 2411 0.111E-02 0.599E-02
RMM: 13 -0.160325100398E+04 0.45183E-04 -0.75236E-05 2221 0.576E-03 0.316E-02
RMM: 14 -0.160325100309E+04 0.89513E-06 -0.31920E-05 1672 0.326E-03
1910 T= 1503. E= -.14733733E+04 F= -.16032510E+04 E0= -.16032761E+04 EK= 0.55772E+02 SP= 0.74E+02 SK= 0.10E-02
Information: wavefunction orthogonal band 1204 0.8942
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160259732985E+04 0.65367E+00 -0.13857E+00 2422 0.830E-01 0.602E-01
RMM: 2 -0.160266144535E+04 -0.64116E-01 -0.36607E-01 2914 0.317E-01 0.111E+00
RMM: 3 -0.160287887004E+04 -0.21742E+00 -0.61299E-02 2612 0.137E-01 0.302E+00
RMM: 4 -0.160266930457E+04 0.20957E+00 -0.24559E-02 2508 0.928E-02 0.113E+00
RMM: 5 -0.160264344388E+04 0.25861E-01 -0.97272E-03 2491 0.609E-02 0.579E-01
RMM: 6 -0.160264992122E+04 -0.64773E-02 -0.53487E-03 2623 0.381E-02 0.597E-01
RMM: 7 -0.160265566988E+04 -0.57487E-02 -0.32751E-03 2528 0.276E-02 0.890E-01
RMM: 8 -0.160264991140E+04 0.57585E-02 -0.51015E-03 2788 0.338E-02 0.605E-01
RMM: 9 -0.160263675237E+04 0.13159E-01 -0.26220E-03 2603 0.282E-02 0.238E-01
RMM: 10 -0.160263685145E+04 -0.99087E-04 -0.14170E-03 2515 0.235E-02 0.193E-01
RMM: 11 -0.160263686077E+04 -0.93145E-05 -0.79839E-04 2493 0.176E-02 0.180E-01
RMM: 12 -0.160263612044E+04 0.74033E-03 -0.31928E-04 2441 0.120E-02 0.662E-02
RMM: 13 -0.160263604995E+04 0.70489E-04 -0.90989E-05 2266 0.632E-03 0.350E-02
RMM: 14 -0.160263603843E+04 0.11525E-04 -0.31208E-05 1673 0.344E-03 0.203E-02
RMM: 15 -0.160263603784E+04 0.59251E-06 -0.14121E-05 1418 0.219E-03
1911 T= 1489. E= -.14733389E+04 F= -.16026360E+04 E0= -.16026527E+04 EK= 0.55243E+02 SP= 0.74E+02 SK= 0.12E-02
Information: wavefunction orthogonal band 1205 0.8964
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160196937889E+04 0.66666E+00 -0.14481E+00 2420 0.855E-01 0.620E-01
RMM: 2 -0.160202802933E+04 -0.58650E-01 -0.38261E-01 2930 0.322E-01 0.820E-01
RMM: 3 -0.160237404076E+04 -0.34601E+00 -0.65701E-02 2591 0.142E-01 0.366E+00
RMM: 4 -0.160224469927E+04 0.12934E+00 -0.40066E-02 2513 0.114E-01 0.213E+00
RMM: 5 -0.160214099179E+04 0.10371E+00 -0.20561E-02 2498 0.817E-02 0.247E+00
RMM: 6 -0.160201734226E+04 0.12365E+00 -0.13404E-02 2512 0.661E-02 0.646E-01
RMM: 7 -0.160201136384E+04 0.59784E-02 -0.43970E-03 2466 0.438E-02 0.352E-01
RMM: 8 -0.160201741321E+04 -0.60494E-02 -0.32318E-03 2575 0.300E-02 0.409E-01
RMM: 9 -0.160201139466E+04 0.60185E-02 -0.21948E-03 2564 0.238E-02 0.276E-01
RMM: 10 -0.160201018588E+04 0.12088E-02 -0.13278E-03 2523 0.227E-02 0.204E-01
RMM: 11 -0.160201018805E+04 -0.21710E-05 -0.86096E-04 2507 0.183E-02 0.149E-01
RMM: 12 -0.160200970674E+04 0.48132E-03 -0.38489E-04 2461 0.125E-02 0.845E-02
RMM: 13 -0.160200950835E+04 0.19839E-03 -0.11042E-04 2304 0.726E-03 0.386E-02
RMM: 14 -0.160200949825E+04 0.10103E-04 -0.40778E-05 1745 0.386E-03 0.288E-02
RMM: 15 -0.160200949041E+04 0.78410E-05 -0.16413E-05 1404 0.255E-03
1912 T= 1475. E= -.14733056E+04 F= -.16020095E+04 E0= -.16020160E+04 EK= 0.54711E+02 SP= 0.74E+02 SK= 0.20E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160166249817E+04 0.34700E+00 -0.13478E+00 2422 0.824E-01 0.596E-01
RMM: 2 -0.160176265017E+04 -0.10015E+00 -0.37934E-01 2943 0.312E-01 0.137E+00
RMM: 3 -0.160184034113E+04 -0.77691E-01 -0.56682E-02 2603 0.133E-01 0.239E+00
RMM: 4 -0.160212237557E+04 -0.28203E+00 -0.50913E-02 2599 0.112E-01 0.308E+00
RMM: 5 -0.160183009439E+04 0.29228E+00 -0.25620E-02 2506 0.882E-02 0.223E+00
RMM: 6 -0.160170746831E+04 0.12263E+00 -0.13919E-02 2523 0.682E-02 0.540E-01
RMM: 7 -0.160170548807E+04 0.19802E-02 -0.56139E-03 2541 0.432E-02 0.341E-01
RMM: 8 -0.160171506726E+04 -0.95792E-02 -0.42552E-03 2575 0.320E-02 0.571E-01
RMM: 9 -0.160170285460E+04 0.12213E-01 -0.21330E-03 2509 0.266E-02 0.224E-01
RMM: 10 -0.160170263244E+04 0.22216E-03 -0.11055E-03 2491 0.206E-02 0.159E-01
RMM: 11 -0.160170263893E+04 -0.64878E-05 -0.66434E-04 2469 0.166E-02 0.133E-01
RMM: 12 -0.160170237879E+04 0.26014E-03 -0.33455E-04 2464 0.118E-02 0.791E-02
RMM: 13 -0.160170222983E+04 0.14895E-03 -0.10506E-04 2295 0.673E-03 0.416E-02
RMM: 14 -0.160170220858E+04 0.21254E-04 -0.46179E-05 1784 0.391E-03 0.283E-02
RMM: 15 -0.160170219691E+04 0.11673E-04 -0.19153E-05 1468 0.256E-03 0.223E-02
RMM: 16 -0.160170218628E+04 0.10624E-04 -0.83602E-06 1373 0.183E-03 0.102E-02
RMM: 17 -0.160170218591E+04 0.37263E-06 -0.40687E-06 1352 0.129E-03
1913 T= 1468. E= -.14733171E+04 F= -.16017022E+04 E0= -.16017003E+04 EK= 0.54475E+02 SP= 0.74E+02 SK= 0.36E-02
Information: wavefunction orthogonal band 1202 0.8868
Information: wavefunction orthogonal band 1209 0.8754
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160152953470E+04 0.17265E+00 -0.12737E+00 2420 0.801E-01 0.596E-01
RMM: 2 -0.160162096951E+04 -0.91435E-01 -0.35427E-01 2925 0.304E-01 0.151E+00
RMM: 3 -0.160168044194E+04 -0.59472E-01 -0.53540E-02 2625 0.130E-01 0.212E+00
RMM: 4 -0.160176673060E+04 -0.86289E-01 -0.25594E-02 2546 0.912E-02 0.265E+00
RMM: 5 -0.160157185661E+04 0.19487E+00 -0.10336E-02 2480 0.611E-02 0.613E-01
RMM: 6 -0.160156851032E+04 0.33463E-02 -0.52649E-03 2507 0.454E-02 0.361E-01
RMM: 7 -0.160157435634E+04 -0.58460E-02 -0.35876E-03 2563 0.311E-02 0.476E-01
RMM: 8 -0.160156963272E+04 0.47236E-02 -0.26608E-03 2588 0.268E-02 0.290E-01
RMM: 9 -0.160156911317E+04 0.51955E-03 -0.13343E-03 2515 0.213E-02 0.253E-01
RMM: 10 -0.160157120379E+04 -0.20906E-02 -0.13636E-03 2652 0.178E-02 0.286E-01
RMM: 11 -0.160156728780E+04 0.39160E-02 -0.10634E-03 2652 0.168E-02 0.156E-01
RMM: 12 -0.160156655919E+04 0.72861E-03 -0.29769E-04 2406 0.110E-02 0.677E-02
RMM: 13 -0.160156649462E+04 0.64573E-04 -0.84563E-05 2234 0.615E-03 0.396E-02
RMM: 14 -0.160156647768E+04 0.16937E-04 -0.27244E-05 1626 0.333E-03 0.225E-02
RMM: 15 -0.160156647437E+04 0.33089E-05 -0.10926E-05 1373 0.205E-03
1914 T= 1467. E= -.14733386E+04 F= -.16015665E+04 E0= -.16015596E+04 EK= 0.54429E+02 SP= 0.74E+02 SK= 0.60E-02
Information: wavefunction orthogonal band 1206 0.8948
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160130467069E+04 0.26181E+00 -0.13074E+00 2420 0.821E-01 0.609E-01
RMM: 2 -0.160134303930E+04 -0.38369E-01 -0.33174E-01 2898 0.307E-01 0.690E-01
RMM: 3 -0.160191031272E+04 -0.56727E+00 -0.73119E-02 2567 0.149E-01 0.474E+00
RMM: 4 -0.160145151839E+04 0.45879E+00 -0.36874E-02 2519 0.110E-01 0.179E+00
RMM: 5 -0.160143475027E+04 0.16768E-01 -0.16042E-02 2523 0.759E-02 0.184E+00
RMM: 6 -0.160134621380E+04 0.88536E-01 -0.85539E-03 2492 0.529E-02 0.452E-01
RMM: 7 -0.160134859415E+04 -0.23804E-02 -0.47820E-03 2536 0.399E-02 0.479E-01
RMM: 8 -0.160135003971E+04 -0.14456E-02 -0.40007E-03 2592 0.311E-02 0.575E-01
RMM: 9 -0.160133991541E+04 0.10124E-01 -0.18098E-03 2502 0.253E-02 0.210E-01
RMM: 10 -0.160134006211E+04 -0.14670E-03 -0.12744E-03 2549 0.213E-02 0.182E-01
RMM: 11 -0.160134012009E+04 -0.57983E-04 -0.80285E-04 2523 0.173E-02 0.147E-01
RMM: 12 -0.160133952691E+04 0.59318E-03 -0.35753E-04 2461 0.122E-02 0.932E-02
RMM: 13 -0.160133936487E+04 0.16204E-03 -0.10881E-04 2300 0.699E-03 0.439E-02
RMM: 14 -0.160133934860E+04 0.16268E-04 -0.40764E-05 1738 0.392E-03 0.308E-02
RMM: 15 -0.160133933918E+04 0.94185E-05 -0.17289E-05 1452 0.252E-03
1915 T= 1465. E= -.14733369E+04 F= -.16013393E+04 E0= -.16013313E+04 EK= 0.54345E+02 SP= 0.74E+02 SK= 0.93E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160096204485E+04 0.37730E+00 -0.13484E+00 2420 0.824E-01 0.598E-01
RMM: 2 -0.160104105786E+04 -0.79013E-01 -0.35308E-01 2902 0.314E-01 0.142E+00
RMM: 3 -0.160113652166E+04 -0.95464E-01 -0.57458E-02 2616 0.135E-01 0.220E+00
RMM: 4 -0.160127458580E+04 -0.13806E+00 -0.42582E-02 2547 0.109E-01 0.385E+00
RMM: 5 -0.160111857015E+04 0.15602E+00 -0.24600E-02 2529 0.877E-02 0.148E+00
RMM: 6 -0.160100839200E+04 0.11018E+00 -0.96966E-03 2498 0.596E-02 0.535E-01
RMM: 7 -0.160100220157E+04 0.61904E-02 -0.50474E-03 2527 0.413E-02 0.419E-01
RMM: 8 -0.160101173088E+04 -0.95293E-02 -0.42547E-03 2591 0.329E-02 0.547E-01
RMM: 9 -0.160099974454E+04 0.11986E-01 -0.23473E-03 2547 0.270E-02 0.228E-01
RMM: 10 -0.160099986032E+04 -0.11578E-03 -0.13744E-03 2526 0.213E-02 0.195E-01
RMM: 11 -0.160099920423E+04 0.65609E-03 -0.75390E-04 2497 0.169E-02 0.146E-01
RMM: 12 -0.160099869713E+04 0.50710E-03 -0.26587E-04 2399 0.110E-02 0.606E-02
RMM: 13 -0.160099869888E+04 -0.17497E-05 -0.87347E-05 2291 0.604E-03
1916 T= 1461. E= -.14733277E+04 F= -.16009987E+04 E0= -.16009924E+04 EK= 0.54185E+02 SP= 0.73E+02 SK= 0.14E-01
Information: wavefunction orthogonal band 1209 0.8864
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160062780981E+04 0.37089E+00 -0.13247E+00 2421 0.810E-01 0.573E-01
RMM: 2 -0.160073752786E+04 -0.10972E+00 -0.36692E-01 2926 0.311E-01 0.160E+00
RMM: 3 -0.160074157926E+04 -0.40514E-02 -0.54140E-02 2653 0.130E-01 0.172E+00
RMM: 4 -0.160073085665E+04 0.10723E-01 -0.28393E-02 2581 0.919E-02 0.993E-01
RMM: 5 -0.160081372128E+04 -0.82865E-01 -0.15807E-02 2527 0.644E-02 0.231E+00
RMM: 6 -0.160067991591E+04 0.13381E+00 -0.10430E-02 2528 0.566E-02 0.813E-01
RMM: 7 -0.160066779337E+04 0.12123E-01 -0.44585E-03 2491 0.416E-02 0.311E-01
RMM: 8 -0.160067971265E+04 -0.11919E-01 -0.41380E-03 2597 0.320E-02 0.585E-01
RMM: 9 -0.160066661153E+04 0.13101E-01 -0.27674E-03 2585 0.288E-02 0.277E-01
RMM: 10 -0.160066587721E+04 0.73432E-03 -0.12077E-03 2486 0.224E-02 0.167E-01
RMM: 11 -0.160066579782E+04 0.79381E-04 -0.66731E-04 2467 0.167E-02 0.148E-01
RMM: 12 -0.160066549377E+04 0.30405E-03 -0.28827E-04 2396 0.116E-02 0.516E-02
RMM: 13 -0.160066546590E+04 0.27874E-04 -0.84818E-05 2258 0.588E-03 0.438E-02
RMM: 14 -0.160066542827E+04 0.37624E-04 -0.35779E-05 1697 0.340E-03 0.201E-02
RMM: 15 -0.160066542088E+04 0.73944E-05 -0.11542E-05 1374 0.207E-03
1917 T= 1458. E= -.14733152E+04 F= -.16006654E+04 E0= -.16006622E+04 EK= 0.54070E+02 SP= 0.73E+02 SK= 0.20E-01
Information: wavefunction orthogonal band 1205 0.8920
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160044584429E+04 0.21958E+00 -0.13051E+00 2420 0.800E-01 0.565E-01
RMM: 2 -0.160056755566E+04 -0.12171E+00 -0.37144E-01 2928 0.308E-01 0.171E+00
RMM: 3 -0.160059007725E+04 -0.22522E-01 -0.56910E-02 2615 0.133E-01 0.200E+00
RMM: 4 -0.160059938512E+04 -0.93079E-02 -0.40801E-02 2558 0.106E-01 0.254E+00
RMM: 5 -0.160073096805E+04 -0.13158E+00 -0.29113E-02 2558 0.908E-02 0.247E+00
RMM: 6 -0.160050460970E+04 0.22636E+00 -0.12863E-02 2503 0.652E-02 0.784E-01
RMM: 7 -0.160048640980E+04 0.18200E-01 -0.58923E-03 2510 0.464E-02 0.273E-01
RMM: 8 -0.160049661404E+04 -0.10204E-01 -0.44116E-03 2571 0.322E-02 0.571E-01
RMM: 9 -0.160048462210E+04 0.11992E-01 -0.23868E-03 2519 0.283E-02 0.226E-01
RMM: 10 -0.160048479796E+04 -0.17586E-03 -0.12872E-03 2508 0.219E-02 0.218E-01
RMM: 11 -0.160048443361E+04 0.36435E-03 -0.69921E-04 2479 0.169E-02 0.134E-01
RMM: 12 -0.160048405353E+04 0.38008E-03 -0.29861E-04 2418 0.114E-02 0.726E-02
RMM: 13 -0.160048395269E+04 0.10083E-03 -0.93137E-05 2277 0.648E-03 0.325E-02
RMM: 14 -0.160048394185E+04 0.10847E-04 -0.37648E-05 1683 0.349E-03 0.206E-02
RMM: 15 -0.160048393513E+04 0.67156E-05 -0.13759E-05 1380 0.224E-03
1918 T= 1459. E= -.14733116E+04 F= -.16004839E+04 E0= -.16004831E+04 EK= 0.54137E+02 SP= 0.73E+02 SK= 0.26E-01
Information: wavefunction orthogonal band 1208 0.8968
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160042372523E+04 0.60217E-01 -0.12573E+00 2420 0.786E-01 0.567E-01
RMM: 2 -0.160051695473E+04 -0.93229E-01 -0.36702E-01 2934 0.302E-01 0.143E+00
RMM: 3 -0.160053687333E+04 -0.19919E-01 -0.51242E-02 2640 0.127E-01 0.165E+00
RMM: 4 -0.160065865491E+04 -0.12178E+00 -0.30630E-02 2610 0.916E-02 0.197E+00
RMM: 5 -0.160051166531E+04 0.14699E+00 -0.14277E-02 2495 0.658E-02 0.176E+00
RMM: 6 -0.160047180687E+04 0.39858E-01 -0.10238E-02 2552 0.564E-02 0.548E-01
RMM: 7 -0.160046221863E+04 0.95882E-02 -0.32405E-03 2456 0.371E-02 0.290E-01
RMM: 8 -0.160046959261E+04 -0.73740E-02 -0.31807E-03 2583 0.288E-02 0.424E-01
RMM: 9 -0.160046332026E+04 0.62723E-02 -0.20866E-03 2584 0.236E-02 0.288E-01
RMM: 10 -0.160046198000E+04 0.13403E-02 -0.13012E-03 2547 0.214E-02 0.176E-01
RMM: 11 -0.160046195950E+04 0.20498E-04 -0.72270E-04 2512 0.161E-02 0.155E-01
RMM: 12 -0.160046120658E+04 0.75292E-03 -0.29038E-04 2426 0.113E-02 0.572E-02
RMM: 13 -0.160046117006E+04 0.36528E-04 -0.83223E-05 2255 0.606E-03 0.396E-02
RMM: 14 -0.160046115295E+04 0.17105E-04 -0.27315E-05 1609 0.331E-03 0.202E-02
RMM: 15 -0.160046115134E+04 0.16086E-05 -0.10799E-05 1376 0.200E-03
1919 T= 1466. E= -.14733240E+04 F= -.16004612E+04 E0= -.16004619E+04 EK= 0.54382E+02 SP= 0.73E+02 SK= 0.34E-01
Information: wavefunction orthogonal band 1209 0.8780
Information: wavefunction orthogonal band 1210 0.8787
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160038895560E+04 0.72197E-01 -0.12084E+00 2422 0.774E-01 0.572E-01
RMM: 2 -0.160043714464E+04 -0.48189E-01 -0.33695E-01 2932 0.294E-01 0.820E-01
RMM: 3 -0.160070130431E+04 -0.26416E+00 -0.56468E-02 2617 0.132E-01 0.304E+00
RMM: 4 -0.160046461331E+04 0.23669E+00 -0.22999E-02 2477 0.913E-02 0.156E+00
RMM: 5 -0.160046886569E+04 -0.42524E-02 -0.10759E-02 2533 0.610E-02 0.126E+00
RMM: 6 -0.160044188456E+04 0.26981E-01 -0.67331E-03 2570 0.436E-02 0.533E-01
RMM: 7 -0.160042624696E+04 0.15638E-01 -0.31847E-03 2484 0.330E-02 0.344E-01
RMM: 8 -0.160042685312E+04 -0.60616E-03 -0.19227E-03 2526 0.249E-02 0.285E-01
RMM: 9 -0.160042730891E+04 -0.45579E-03 -0.18520E-03 2615 0.215E-02 0.342E-01
RMM: 10 -0.160042384215E+04 0.34668E-02 -0.11485E-03 2546 0.200E-02 0.184E-01
RMM: 11 -0.160042387319E+04 -0.31040E-04 -0.77490E-04 2550 0.170E-02 0.140E-01
RMM: 12 -0.160042352865E+04 0.34454E-03 -0.30485E-04 2441 0.116E-02 0.742E-02
RMM: 13 -0.160042342679E+04 0.10186E-03 -0.87699E-05 2267 0.628E-03 0.364E-02
RMM: 14 -0.160042341463E+04 0.12159E-04 -0.27352E-05 1628 0.340E-03 0.204E-02
RMM: 15 -0.160042341411E+04 0.51668E-06 -0.10952E-05 1374 0.209E-03
1920 T= 1473. E= -.14733445E+04 F= -.16004234E+04 E0= -.16004258E+04 EK= 0.54637E+02 SP= 0.72E+02 SK= 0.40E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160010110401E+04 0.32231E+00 -0.12592E+00 2420 0.782E-01 0.606E-01
RMM: 2 -0.160014790552E+04 -0.46802E-01 -0.35845E-01 2923 0.304E-01 0.787E-01
RMM: 3 -0.160050187204E+04 -0.35397E+00 -0.67860E-02 2569 0.145E-01 0.365E+00
RMM: 4 -0.160032319401E+04 0.17868E+00 -0.49434E-02 2577 0.113E-01 0.233E+00
RMM: 5 -0.160022607876E+04 0.97115E-01 -0.22611E-02 2488 0.890E-02 0.180E+00
RMM: 6 -0.160018042655E+04 0.45652E-01 -0.11919E-02 2539 0.580E-02 0.103E+00
RMM: 7 -0.160014323537E+04 0.37191E-01 -0.74917E-03 2543 0.483E-02 0.368E-01
RMM: 8 -0.160014826423E+04 -0.50289E-02 -0.44593E-03 2552 0.346E-02 0.562E-01
RMM: 9 -0.160013835307E+04 0.99112E-02 -0.20611E-03 2485 0.270E-02 0.223E-01
RMM: 10 -0.160013809883E+04 0.25425E-03 -0.10333E-03 2478 0.207E-02 0.171E-01
RMM: 11 -0.160013833862E+04 -0.23979E-03 -0.71642E-04 2498 0.170E-02 0.172E-01
RMM: 12 -0.160013780189E+04 0.53673E-03 -0.35650E-04 2450 0.125E-02 0.655E-02
RMM: 13 -0.160013775164E+04 0.50244E-04 -0.10705E-04 2295 0.682E-03 0.452E-02
RMM: 14 -0.160013772006E+04 0.31584E-04 -0.45756E-05 1758 0.387E-03 0.251E-02
RMM: 15 -0.160013771372E+04 0.63447E-05 -0.14228E-05 1383 0.234E-03
1921 T= 1474. E= -.14733475E+04 F= -.16001377E+04 E0= -.16001423E+04 EK= 0.54687E+02 SP= 0.72E+02 SK= 0.46E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159949752581E+04 0.64019E+00 -0.13792E+00 2420 0.815E-01 0.582E-01
RMM: 2 -0.159953870869E+04 -0.41183E-01 -0.38258E-01 2915 0.319E-01 0.569E-01
RMM: 3 -0.160007617152E+04 -0.53746E+00 -0.76028E-02 2576 0.152E-01 0.434E+00
RMM: 4 -0.159956930624E+04 0.50687E+00 -0.33351E-02 2460 0.110E-01 0.129E+00
RMM: 5 -0.159961041674E+04 -0.41110E-01 -0.15538E-02 2552 0.721E-02 0.171E+00
RMM: 6 -0.159956326014E+04 0.47157E-01 -0.86031E-03 2528 0.497E-02 0.650E-01
RMM: 7 -0.159954029308E+04 0.22967E-01 -0.40251E-03 2513 0.369E-02 0.341E-01
RMM: 8 -0.159953828962E+04 0.20035E-02 -0.16565E-03 2431 0.260E-02 0.245E-01
RMM: 9 -0.159954056382E+04 -0.22742E-02 -0.14104E-03 2546 0.216E-02 0.290E-01
RMM: 10 -0.159953997334E+04 0.59048E-03 -0.15659E-03 2661 0.198E-02 0.248E-01
RMM: 11 -0.159953778524E+04 0.21881E-02 -0.82799E-04 2538 0.174E-02 0.135E-01
RMM: 12 -0.159953754433E+04 0.24091E-03 -0.29120E-04 2417 0.115E-02 0.637E-02
RMM: 13 -0.159953750429E+04 0.40031E-04 -0.90126E-05 2265 0.621E-03 0.407E-02
RMM: 14 -0.159953748400E+04 0.20294E-04 -0.29675E-05 1652 0.341E-03 0.195E-02
RMM: 15 -0.159953748223E+04 0.17735E-05 -0.11396E-05 1375 0.210E-03
1922 T= 1468. E= -.14733322E+04 F= -.15995375E+04 E0= -.15995427E+04 EK= 0.54463E+02 SP= 0.72E+02 SK= 0.53E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159877982416E+04 0.75766E+00 -0.14986E+00 2420 0.853E-01 0.603E-01
RMM: 2 -0.159885922590E+04 -0.79402E-01 -0.40396E-01 2917 0.330E-01 0.124E+00
RMM: 3 -0.159897633837E+04 -0.11711E+00 -0.63218E-02 2641 0.140E-01 0.236E+00
RMM: 4 -0.159891029814E+04 0.66040E-01 -0.23172E-02 2534 0.901E-02 0.192E+00
RMM: 5 -0.159883606751E+04 0.74231E-01 -0.92492E-03 2512 0.567E-02 0.710E-01
RMM: 6 -0.159883688288E+04 -0.81536E-03 -0.63804E-03 2521 0.454E-02 0.563E-01
RMM: 7 -0.159882587827E+04 0.11005E-01 -0.34494E-03 2519 0.322E-02 0.373E-01
RMM: 8 -0.159882780358E+04 -0.19253E-02 -0.24827E-03 2540 0.277E-02 0.361E-01
RMM: 9 -0.159882714307E+04 0.66051E-03 -0.23218E-03 2633 0.243E-02 0.315E-01
RMM: 10 -0.159882312409E+04 0.40190E-02 -0.14144E-03 2577 0.215E-02 0.195E-01
RMM: 11 -0.159882262685E+04 0.49723E-03 -0.59730E-04 2458 0.163E-02 0.112E-01
RMM: 12 -0.159882245884E+04 0.16802E-03 -0.20111E-04 2354 0.972E-03 0.631E-02
RMM: 13 -0.159882240649E+04 0.52343E-04 -0.62681E-05 2111 0.521E-03 0.266E-02
RMM: 14 -0.159882240023E+04 0.62674E-05 -0.24325E-05 1580 0.296E-03
1923 T= 1460. E= -.14733068E+04 F= -.15988224E+04 E0= -.15988245E+04 EK= 0.54161E+02 SP= 0.71E+02 SK= 0.63E-01
Information: wavefunction orthogonal band 1207 0.8892
Information: wavefunction orthogonal band 1210 0.8683
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159821945529E+04 0.60295E+00 -0.14872E+00 2421 0.860E-01 0.621E-01
RMM: 2 -0.159830488420E+04 -0.85429E-01 -0.39818E-01 2917 0.328E-01 0.114E+00
RMM: 3 -0.159847629772E+04 -0.17141E+00 -0.66477E-02 2594 0.144E-01 0.285E+00
RMM: 4 -0.159845463638E+04 0.21661E-01 -0.46156E-02 2585 0.111E-01 0.203E+00
RMM: 5 -0.159842953178E+04 0.25105E-01 -0.21752E-02 2507 0.802E-02 0.230E+00
RMM: 6 -0.159827029136E+04 0.15924E+00 -0.13058E-02 2517 0.643E-02 0.660E-01
RMM: 7 -0.159826520297E+04 0.50884E-02 -0.71345E-03 2573 0.461E-02 0.398E-01
RMM: 8 -0.159827216261E+04 -0.69596E-02 -0.43043E-03 2582 0.319E-02 0.527E-01
RMM: 9 -0.159826253136E+04 0.96313E-02 -0.26714E-03 2542 0.281E-02 0.283E-01
RMM: 10 -0.159826148326E+04 0.10481E-02 -0.12631E-03 2490 0.221E-02 0.195E-01
RMM: 11 -0.159826150976E+04 -0.26503E-04 -0.10076E-03 2555 0.186E-02 0.177E-01
RMM: 12 -0.159826088021E+04 0.62955E-03 -0.48165E-04 2481 0.140E-02 0.949E-02
RMM: 13 -0.159826071056E+04 0.16965E-03 -0.15717E-04 2326 0.858E-03 0.426E-02
RMM: 14 -0.159826069952E+04 0.11039E-04 -0.57492E-05 2004 0.456E-03 0.289E-02
RMM: 15 -0.159826068495E+04 0.14569E-04 -0.22509E-05 1527 0.288E-03 0.219E-02
RMM: 16 -0.159826067790E+04 0.70577E-05 -0.96959E-06 1373 0.195E-03
1924 T= 1456. E= -.14733100E+04 F= -.15982607E+04 E0= -.15982565E+04 EK= 0.54018E+02 SP= 0.71E+02 SK= 0.75E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159779999026E+04 0.46069E+00 -0.14813E+00 2421 0.861E-01 0.674E-01
RMM: 2 -0.159794183650E+04 -0.14185E+00 -0.41140E-01 2917 0.327E-01 0.183E+00
RMM: 3 -0.159796465073E+04 -0.22814E-01 -0.63726E-02 2600 0.142E-01 0.212E+00
RMM: 4 -0.159804791870E+04 -0.83268E-01 -0.40131E-02 2513 0.112E-01 0.262E+00
RMM: 5 -0.159792596984E+04 0.12195E+00 -0.18678E-02 2500 0.776E-02 0.164E+00
RMM: 6 -0.159784797958E+04 0.77990E-01 -0.98274E-03 2500 0.582E-02 0.470E-01
RMM: 7 -0.159784510773E+04 0.28719E-02 -0.42990E-03 2518 0.374E-02 0.358E-01
RMM: 8 -0.159785395514E+04 -0.88474E-02 -0.35384E-03 2615 0.289E-02 0.475E-01
RMM: 9 -0.159784339653E+04 0.10559E-01 -0.20316E-03 2555 0.235E-02 0.253E-01
RMM: 10 -0.159784242149E+04 0.97504E-03 -0.13081E-03 2546 0.216E-02 0.180E-01
RMM: 11 -0.159784238281E+04 0.38678E-04 -0.71695E-04 2502 0.168E-02 0.128E-01
RMM: 12 -0.159784205911E+04 0.32370E-03 -0.33360E-04 2468 0.115E-02 0.925E-02
RMM: 13 -0.159784187354E+04 0.18556E-03 -0.12027E-04 2313 0.732E-03 0.446E-02
RMM: 14 -0.159784184772E+04 0.25822E-04 -0.43841E-05 1840 0.432E-03 0.256E-02
RMM: 15 -0.159784183795E+04 0.97666E-05 -0.19504E-05 1445 0.270E-03
1925 T= 1457. E= -.14733270E+04 F= -.15978418E+04 E0= -.15978290E+04 EK= 0.54042E+02 SP= 0.70E+02 SK= 0.89E-01
Information: wavefunction orthogonal band 1205 0.8874
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159729297662E+04 0.54887E+00 -0.14635E+00 2420 0.877E-01 0.724E-01
RMM: 2 -0.159743016080E+04 -0.13718E+00 -0.37764E-01 2900 0.325E-01 0.193E+00
RMM: 3 -0.159751943351E+04 -0.89273E-01 -0.66798E-02 2599 0.144E-01 0.258E+00
RMM: 4 -0.159743549813E+04 0.83935E-01 -0.43174E-02 2575 0.111E-01 0.198E+00
RMM: 5 -0.159736148973E+04 0.74008E-01 -0.17837E-02 2481 0.798E-02 0.122E+00
RMM: 6 -0.159740581682E+04 -0.44327E-01 -0.10938E-02 2588 0.513E-02 0.132E+00
RMM: 7 -0.159733382733E+04 0.71989E-01 -0.62931E-03 2529 0.442E-02 0.371E-01
RMM: 8 -0.159733466137E+04 -0.83404E-03 -0.25776E-03 2468 0.313E-02 0.342E-01
RMM: 9 -0.159733768774E+04 -0.30264E-02 -0.22561E-03 2589 0.241E-02 0.349E-01
RMM: 10 -0.159733254822E+04 0.51395E-02 -0.16558E-03 2587 0.224E-02 0.203E-01
RMM: 11 -0.159733186567E+04 0.68255E-03 -0.71329E-04 2470 0.175E-02 0.116E-01
RMM: 12 -0.159733176271E+04 0.10297E-03 -0.30744E-04 2442 0.115E-02 0.705E-02
RMM: 13 -0.159733166103E+04 0.10167E-03 -0.11386E-04 2322 0.691E-03 0.530E-02
RMM: 14 -0.159733161936E+04 0.41675E-04 -0.43914E-05 1798 0.431E-03 0.320E-02
RMM: 15 -0.159733160392E+04 0.15435E-04 -0.21860E-05 1521 0.279E-03 0.208E-02
RMM: 16 -0.159733159868E+04 0.52402E-05 -0.93713E-06 1372 0.189E-03
1926 T= 1456. E= -.14733427E+04 F= -.15973316E+04 E0= -.15973096E+04 EK= 0.54015E+02 SP= 0.70E+02 SK= 0.10E+00
Information: wavefunction orthogonal band 1210 0.8858
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159646654798E+04 0.86506E+00 -0.15540E+00 2420 0.913E-01 0.681E-01
RMM: 2 -0.159656882582E+04 -0.10228E+00 -0.37151E-01 2893 0.333E-01 0.138E+00
RMM: 3 -0.159673653065E+04 -0.16770E+00 -0.67200E-02 2612 0.144E-01 0.286E+00
RMM: 4 -0.159720560624E+04 -0.46908E+00 -0.67439E-02 2562 0.130E-01 0.440E+00
RMM: 5 -0.159662697228E+04 0.57863E+00 -0.34454E-02 2510 0.105E-01 0.214E+00
RMM: 6 -0.159650849664E+04 0.11848E+00 -0.16012E-02 2501 0.758E-02 0.478E-01
RMM: 7 -0.159651274429E+04 -0.42476E-02 -0.80669E-03 2580 0.473E-02 0.537E-01
RMM: 8 -0.159651629039E+04 -0.35461E-02 -0.46608E-03 2546 0.349E-02 0.500E-01
RMM: 9 -0.159650758261E+04 0.87078E-02 -0.24827E-03 2527 0.262E-02 0.259E-01
RMM: 10 -0.159650620488E+04 0.13777E-02 -0.15816E-03 2523 0.237E-02 0.244E-01
RMM: 11 -0.159650559884E+04 0.60604E-03 -0.94410E-04 2492 0.198E-02 0.171E-01
RMM: 12 -0.159650529744E+04 0.30140E-03 -0.44502E-04 2449 0.142E-02 0.861E-02
RMM: 13 -0.159650518647E+04 0.11097E-03 -0.17397E-04 2373 0.867E-03 0.600E-02
RMM: 14 -0.159650514529E+04 0.41180E-04 -0.66021E-05 2136 0.518E-03 0.353E-02
RMM: 15 -0.159650512251E+04 0.22780E-04 -0.34221E-05 1675 0.351E-03 0.260E-02
RMM: 16 -0.159650511477E+04 0.77335E-05 -0.15408E-05 1393 0.247E-03
1927 T= 1448. E= -.14733336E+04 F= -.15965051E+04 E0= -.15964759E+04 EK= 0.53734E+02 SP= 0.69E+02 SK= 0.12E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159542010168E+04 0.10850E+01 -0.16770E+00 2420 0.942E-01 0.739E-01
RMM: 2 -0.159546069226E+04 -0.40591E-01 -0.40114E-01 2903 0.348E-01 0.476E-01
RMM: 3 -0.159682753737E+04 -0.13668E+01 -0.12275E-01 2528 0.188E-01 0.683E+00
RMM: 4 -0.159547076415E+04 0.13568E+01 -0.55934E-02 2464 0.144E-01 0.788E-01
RMM: 5 -0.159557120471E+04 -0.10044E+00 -0.22289E-02 2577 0.891E-02 0.191E+00
RMM: 6 -0.159547258684E+04 0.98618E-01 -0.79446E-03 2580 0.471E-02 0.776E-01
RMM: 7 -0.159548041305E+04 -0.78262E-02 -0.73845E-03 2569 0.451E-02 0.635E-01
RMM: 8 -0.159546621259E+04 0.14200E-01 -0.39294E-03 2551 0.330E-02 0.334E-01
RMM: 9 -0.159546563116E+04 0.58143E-03 -0.17253E-03 2483 0.242E-02 0.309E-01
RMM: 10 -0.159546932225E+04 -0.36911E-02 -0.20591E-03 2671 0.216E-02 0.411E-01
RMM: 11 -0.159546349260E+04 0.58297E-02 -0.15297E-03 2644 0.216E-02 0.209E-01
RMM: 12 -0.159546260117E+04 0.89142E-03 -0.60417E-04 2479 0.159E-02 0.106E-01
RMM: 13 -0.159546248854E+04 0.11263E-03 -0.20374E-04 2347 0.955E-03 0.616E-02
RMM: 14 -0.159546244279E+04 0.45748E-04 -0.60045E-05 2059 0.518E-03 0.319E-02
RMM: 15 -0.159546243488E+04 0.79182E-05 -0.23468E-05 1568 0.296E-03
1928 T= 1437. E= -.14733011E+04 F= -.15954624E+04 E0= -.15954288E+04 EK= 0.53302E+02 SP= 0.69E+02 SK= 0.14E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159457098746E+04 0.89146E+00 -0.17285E+00 2420 0.956E-01 0.755E-01
RMM: 2 -0.159461886194E+04 -0.47874E-01 -0.41321E-01 2907 0.355E-01 0.551E-01
RMM: 3 -0.159581651010E+04 -0.11976E+01 -0.11943E-01 2560 0.183E-01 0.612E+00
RMM: 4 -0.159481965937E+04 0.99685E+00 -0.65694E-02 2471 0.147E-01 0.292E+00
RMM: 5 -0.159494177764E+04 -0.12212E+00 -0.42213E-02 2541 0.115E-01 0.302E+00
RMM: 6 -0.159464092311E+04 0.30085E+00 -0.19122E-02 2518 0.762E-02 0.888E-01
RMM: 7 -0.159461971306E+04 0.21210E-01 -0.10085E-02 2521 0.587E-02 0.451E-01
RMM: 8 -0.159463448808E+04 -0.14775E-01 -0.59132E-03 2582 0.387E-02 0.615E-01
RMM: 9 -0.159461834727E+04 0.16141E-01 -0.35386E-03 2556 0.303E-02 0.383E-01
RMM: 10 -0.159461580150E+04 0.25458E-02 -0.16764E-03 2491 0.252E-02 0.215E-01
RMM: 11 -0.159461619747E+04 -0.39597E-03 -0.13965E-03 2569 0.211E-02 0.216E-01
RMM: 12 -0.159461526313E+04 0.93434E-03 -0.79202E-04 2527 0.170E-02 0.128E-01
RMM: 13 -0.159461489102E+04 0.37210E-03 -0.26683E-04 2415 0.109E-02 0.653E-02
RMM: 14 -0.159461486584E+04 0.25185E-04 -0.89492E-05 2302 0.600E-03 0.476E-02
RMM: 15 -0.159461481911E+04 0.46728E-04 -0.33951E-05 1677 0.366E-03 0.252E-02
RMM: 16 -0.159461481773E+04 0.13786E-05 -0.14916E-05 1420 0.239E-03
1929 T= 1432. E= -.14732609E+04 F= -.15946148E+04 E0= -.15945795E+04 EK= 0.53125E+02 SP= 0.68E+02 SK= 0.17E+00
Information: wavefunction orthogonal band 1206 0.8985
Information: wavefunction orthogonal band 1208 0.8929
Information: wavefunction orthogonal band 1210 0.8303
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159447363368E+04 0.14119E+00 -0.16965E+00 2420 0.958E-01 0.659E-01
RMM: 2 -0.159452843511E+04 -0.54801E-01 -0.38099E-01 2879 0.346E-01 0.825E-01
RMM: 3 -0.159498568591E+04 -0.45725E+00 -0.79756E-02 2581 0.156E-01 0.402E+00
RMM: 4 -0.159492397124E+04 0.61715E-01 -0.47277E-02 2523 0.120E-01 0.327E+00
RMM: 5 -0.159457409421E+04 0.34988E+00 -0.19973E-02 2507 0.837E-02 0.175E+00
RMM: 6 -0.159452298352E+04 0.51111E-01 -0.13367E-02 2527 0.654E-02 0.604E-01
RMM: 7 -0.159451781187E+04 0.51716E-02 -0.50087E-03 2476 0.437E-02 0.451E-01
RMM: 8 -0.159452066995E+04 -0.28581E-02 -0.37213E-03 2557 0.333E-02 0.495E-01
RMM: 9 -0.159451985551E+04 0.81444E-03 -0.29273E-03 2596 0.276E-02 0.332E-01
RMM: 10 -0.159451622990E+04 0.36256E-02 -0.23630E-03 2626 0.255E-02 0.248E-01
RMM: 11 -0.159451463620E+04 0.15937E-02 -0.11871E-03 2520 0.210E-02 0.159E-01
RMM: 12 -0.159451416091E+04 0.47529E-03 -0.48271E-04 2464 0.140E-02 0.848E-02
RMM: 13 -0.159451401091E+04 0.14999E-03 -0.16965E-04 2372 0.816E-03 0.636E-02
RMM: 14 -0.159451392643E+04 0.84482E-04 -0.54700E-05 2002 0.497E-03 0.296E-02
RMM: 15 -0.159451391989E+04 0.65443E-05 -0.25425E-05 1574 0.296E-03
1930 T= 1449. E= -.14732329E+04 F= -.15945139E+04 E0= -.15944796E+04 EK= 0.53745E+02 SP= 0.67E+02 SK= 0.20E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159550174094E+04 -0.98781E+00 -0.15604E+00 2420 0.907E-01 0.649E-01
RMM: 2 -0.159554422146E+04 -0.42481E-01 -0.38020E-01 2899 0.330E-01 0.624E-01
RMM: 3 -0.159630289235E+04 -0.75867E+00 -0.89095E-02 2547 0.164E-01 0.544E+00
RMM: 4 -0.159578332358E+04 0.51957E+00 -0.48801E-02 2474 0.129E-01 0.331E+00
RMM: 5 -0.159562835737E+04 0.15497E+00 -0.23162E-02 2529 0.895E-02 0.138E+00
RMM: 6 -0.159556796591E+04 0.60391E-01 -0.12975E-02 2565 0.619E-02 0.765E-01
RMM: 7 -0.159554652169E+04 0.21444E-01 -0.66674E-03 2494 0.474E-02 0.434E-01
RMM: 8 -0.159555641909E+04 -0.98974E-02 -0.48380E-03 2577 0.363E-02 0.591E-01
RMM: 9 -0.159554432558E+04 0.12094E-01 -0.30307E-03 2565 0.281E-02 0.272E-01
RMM: 10 -0.159554276120E+04 0.15644E-02 -0.16636E-03 2522 0.236E-02 0.201E-01
RMM: 11 -0.159554240872E+04 0.35248E-03 -0.11188E-03 2536 0.200E-02 0.207E-01
RMM: 12 -0.159554159606E+04 0.81266E-03 -0.50908E-04 2460 0.150E-02 0.911E-02
RMM: 13 -0.159554150945E+04 0.86607E-04 -0.17924E-04 2338 0.895E-03 0.501E-02
RMM: 14 -0.159554149701E+04 0.12449E-04 -0.59573E-05 2015 0.486E-03 0.320E-02
RMM: 15 -0.159554147755E+04 0.19454E-04 -0.28915E-05 1621 0.295E-03 0.235E-02
RMM: 16 -0.159554147130E+04 0.62485E-05 -0.11857E-05 1383 0.208E-03
1931 T= 1496. E= -.14732548E+04 F= -.15955415E+04 E0= -.15955116E+04 EK= 0.55505E+02 SP= 0.67E+02 SK= 0.22E+00
Information: wavefunction orthogonal band 1210 0.8943
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159738971218E+04 -0.18482E+01 -0.13227E+00 2420 0.810E-01 0.610E-01
RMM: 2 -0.159753980950E+04 -0.15010E+00 -0.37455E-01 2926 0.310E-01 0.209E+00
RMM: 3 -0.159750511641E+04 0.34693E-01 -0.56019E-02 2617 0.133E-01 0.175E+00
RMM: 4 -0.159756097123E+04 -0.55855E-01 -0.35573E-02 2523 0.104E-01 0.273E+00
RMM: 5 -0.159754527873E+04 0.15693E-01 -0.20831E-02 2523 0.815E-02 0.160E+00
RMM: 6 -0.159743604783E+04 0.10923E+00 -0.74880E-03 2492 0.512E-02 0.479E-01
RMM: 7 -0.159743051150E+04 0.55363E-02 -0.39283E-03 2497 0.377E-02 0.345E-01
RMM: 8 -0.159742978928E+04 0.72221E-03 -0.20292E-03 2481 0.270E-02 0.283E-01
RMM: 9 -0.159743186152E+04 -0.20722E-02 -0.15998E-03 2549 0.227E-02 0.295E-01
RMM: 10 -0.159743112713E+04 0.73440E-03 -0.14160E-03 2628 0.185E-02 0.208E-01
RMM: 11 -0.159742898839E+04 0.21387E-02 -0.69883E-04 2539 0.151E-02 0.120E-01
RMM: 12 -0.159742864326E+04 0.34513E-03 -0.26092E-04 2437 0.100E-02 0.700E-02
RMM: 13 -0.159742850811E+04 0.13516E-03 -0.86053E-05 2266 0.605E-03 0.393E-02
RMM: 14 -0.159742848770E+04 0.20404E-04 -0.29731E-05 1642 0.347E-03 0.192E-02
RMM: 15 -0.159742848386E+04 0.38394E-05 -0.12504E-05 1374 0.218E-03
1932 T= 1566. E= -.14733216E+04 F= -.15974285E+04 E0= -.15974070E+04 EK= 0.58112E+02 SP= 0.66E+02 SK= 0.20E+00
Information: wavefunction orthogonal band 1207 0.8868
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159926580979E+04 -0.18373E+01 -0.13461E+00 2420 0.837E-01 0.667E-01
RMM: 2 -0.159930196168E+04 -0.36152E-01 -0.36523E-01 2936 0.308E-01 0.399E-01
RMM: 3 -0.160009714147E+04 -0.79518E+00 -0.90181E-02 2558 0.159E-01 0.498E+00
RMM: 4 -0.159936159657E+04 0.73554E+00 -0.42304E-02 2464 0.120E-01 0.139E+00
RMM: 5 -0.159942947263E+04 -0.67876E-01 -0.22402E-02 2532 0.851E-02 0.229E+00
RMM: 6 -0.159933623473E+04 0.93238E-01 -0.11501E-02 2605 0.534E-02 0.862E-01
RMM: 7 -0.159930606878E+04 0.30166E-01 -0.55253E-03 2497 0.435E-02 0.400E-01
RMM: 8 -0.159931080664E+04 -0.47379E-02 -0.34117E-03 2552 0.319E-02 0.403E-01
RMM: 9 -0.159930874797E+04 0.20587E-02 -0.22973E-03 2565 0.242E-02 0.378E-01
RMM: 10 -0.159930391114E+04 0.48368E-02 -0.15384E-03 2546 0.232E-02 0.190E-01
RMM: 11 -0.159930484621E+04 -0.93508E-03 -0.12127E-03 2573 0.204E-02 0.226E-01
RMM: 12 -0.159930361978E+04 0.12264E-02 -0.60717E-04 2501 0.150E-02 0.110E-01
RMM: 13 -0.159930337355E+04 0.24624E-03 -0.18236E-04 2317 0.921E-03 0.482E-02
RMM: 14 -0.159930334862E+04 0.24932E-04 -0.54021E-05 1966 0.469E-03 0.302E-02
RMM: 15 -0.159930333963E+04 0.89821E-05 -0.20417E-05 1513 0.271E-03
1933 T= 1636. E= -.14733886E+04 F= -.15993033E+04 E0= -.15992929E+04 EK= 0.60678E+02 SP= 0.65E+02 SK= 0.15E+00
Information: wavefunction orthogonal band 1209 0.8985
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160024461714E+04 -0.94127E+00 -0.15232E+00 2420 0.895E-01 0.771E-01
RMM: 2 -0.160049727751E+04 -0.25266E+00 -0.41364E-01 2886 0.332E-01 0.277E+00
RMM: 3 -0.160038220086E+04 0.11508E+00 -0.71682E-02 2584 0.150E-01 0.196E+00
RMM: 4 -0.160081030915E+04 -0.42811E+00 -0.55996E-02 2518 0.126E-01 0.427E+00
RMM: 5 -0.160031760067E+04 0.49271E+00 -0.27091E-02 2502 0.946E-02 0.107E+00
RMM: 6 -0.160029402133E+04 0.23579E-01 -0.10723E-02 2474 0.658E-02 0.494E-01
RMM: 7 -0.160029972076E+04 -0.56994E-02 -0.70657E-03 2607 0.402E-02 0.503E-01
RMM: 8 -0.160028728987E+04 0.12431E-01 -0.28807E-03 2470 0.313E-02 0.248E-01
RMM: 9 -0.160028722163E+04 0.68246E-04 -0.16524E-03 2486 0.257E-02 0.214E-01
RMM: 10 -0.160029272452E+04 -0.55029E-02 -0.19633E-03 2637 0.230E-02 0.392E-01
RMM: 11 -0.160028741484E+04 0.53097E-02 -0.12346E-03 2601 0.180E-02 0.153E-01
RMM: 12 -0.160028652094E+04 0.89391E-03 -0.37605E-04 2439 0.120E-02 0.881E-02
RMM: 13 -0.160028632976E+04 0.19118E-03 -0.12062E-04 2300 0.712E-03 0.373E-02
RMM: 14 -0.160028631722E+04 0.12535E-04 -0.43198E-05 1795 0.406E-03 0.244E-02
RMM: 15 -0.160028631682E+04 0.40265E-06 -0.23669E-05 1545 0.268E-03
1934 T= 1679. E= -.14734192E+04 F= -.16002863E+04 E0= -.16002870E+04 EK= 0.62278E+02 SP= 0.64E+02 SK= 0.93E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159988587111E+04 0.40045E+00 -0.16176E+00 2420 0.898E-01 0.719E-01
RMM: 2 -0.160037604304E+04 -0.49017E+00 -0.47465E-01 2897 0.351E-01 0.395E+00
RMM: 3 -0.159996961514E+04 0.40643E+00 -0.81277E-02 2570 0.161E-01 0.133E+00
RMM: 4 -0.160093726782E+04 -0.96765E+00 -0.87068E-02 2558 0.145E-01 0.580E+00
RMM: 5 -0.159998696597E+04 0.95030E+00 -0.45959E-02 2531 0.119E-01 0.114E+00
RMM: 6 -0.159993726395E+04 0.49702E-01 -0.13936E-02 2509 0.723E-02 0.470E-01
RMM: 7 -0.159994294152E+04 -0.56776E-02 -0.74062E-03 2544 0.468E-02 0.544E-01
RMM: 8 -0.159994998006E+04 -0.70385E-02 -0.56012E-03 2600 0.356E-02 0.631E-01
RMM: 9 -0.159993382990E+04 0.16150E-01 -0.27489E-03 2503 0.306E-02 0.229E-01
RMM: 10 -0.159993408373E+04 -0.25384E-03 -0.16325E-03 2545 0.224E-02 0.221E-01
RMM: 11 -0.159993329648E+04 0.78725E-03 -0.86532E-04 2490 0.184E-02 0.177E-01
RMM: 12 -0.159993283795E+04 0.45853E-03 -0.38101E-04 2434 0.132E-02 0.678E-02
RMM: 13 -0.159993276752E+04 0.70432E-04 -0.11697E-04 2314 0.730E-03 0.336E-02
RMM: 14 -0.159993276713E+04 0.38688E-06 -0.48659E-05 1810 0.386E-03
1935 T= 1682. E= -.14734151E+04 F= -.15999328E+04 E0= -.15999426E+04 EK= 0.62402E+02 SP= 0.64E+02 SK= 0.42E-01
Information: wavefunction orthogonal band 1205 0.8995
Information: wavefunction orthogonal band 1210 0.8990
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159826782776E+04 0.16649E+01 -0.16088E+00 2421 0.895E-01 0.682E-01
RMM: 2 -0.159841209795E+04 -0.14427E+00 -0.43546E-01 2901 0.347E-01 0.188E+00
RMM: 3 -0.159843809645E+04 -0.25999E-01 -0.72897E-02 2584 0.151E-01 0.208E+00
RMM: 4 -0.159844645022E+04 -0.83538E-02 -0.42207E-02 2608 0.105E-01 0.139E+00
RMM: 5 -0.159850229679E+04 -0.55847E-01 -0.18968E-02 2587 0.713E-02 0.285E+00
RMM: 6 -0.159831967207E+04 0.18262E+00 -0.14152E-02 2550 0.643E-02 0.634E-01
RMM: 7 -0.159831452164E+04 0.51504E-02 -0.57942E-03 2482 0.469E-02 0.325E-01
RMM: 8 -0.159831798412E+04 -0.34625E-02 -0.29137E-03 2545 0.299E-02 0.350E-01
RMM: 9 -0.159832077004E+04 -0.27859E-02 -0.25407E-03 2613 0.241E-02 0.408E-01
RMM: 10 -0.159831424022E+04 0.65298E-02 -0.20060E-03 2623 0.241E-02 0.210E-01
RMM: 11 -0.159831390017E+04 0.34005E-03 -0.10662E-03 2548 0.189E-02 0.172E-01
RMM: 12 -0.159831310292E+04 0.79725E-03 -0.44343E-04 2472 0.132E-02 0.793E-02
RMM: 13 -0.159831291867E+04 0.18425E-03 -0.11389E-04 2301 0.732E-03 0.386E-02
RMM: 14 -0.159831290986E+04 0.88077E-05 -0.35499E-05 1701 0.383E-03
1936 T= 1648. E= -.14733610E+04 F= -.15983129E+04 E0= -.15983277E+04 EK= 0.61122E+02 SP= 0.64E+02 SK= 0.13E-01
Information: wavefunction orthogonal band 1205 0.8960
Information: wavefunction orthogonal band 1209 0.8975
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159608752869E+04 0.22254E+01 -0.17065E+00 2420 0.930E-01 0.621E-01
RMM: 2 -0.159613909068E+04 -0.51562E-01 -0.43585E-01 2911 0.353E-01 0.783E-01
RMM: 3 -0.159657747130E+04 -0.43838E+00 -0.82298E-02 2558 0.160E-01 0.400E+00
RMM: 4 -0.159623577844E+04 0.34169E+00 -0.38092E-02 2510 0.110E-01 0.166E+00
RMM: 5 -0.159625498030E+04 -0.19202E-01 -0.18155E-02 2580 0.741E-02 0.213E+00
RMM: 6 -0.159615352492E+04 0.10146E+00 -0.10388E-02 2524 0.550E-02 0.703E-01
RMM: 7 -0.159613554020E+04 0.17985E-01 -0.52694E-03 2491 0.441E-02 0.407E-01
RMM: 8 -0.159613859205E+04 -0.30519E-02 -0.31880E-03 2515 0.330E-02 0.403E-01
RMM: 9 -0.159614051398E+04 -0.19219E-02 -0.29781E-03 2608 0.277E-02 0.430E-01
RMM: 10 -0.159613409267E+04 0.64213E-02 -0.22205E-03 2587 0.267E-02 0.246E-01
RMM: 11 -0.159613442446E+04 -0.33180E-03 -0.14231E-03 2568 0.223E-02 0.216E-01
RMM: 12 -0.159613320007E+04 0.12244E-02 -0.62098E-04 2476 0.158E-02 0.885E-02
RMM: 13 -0.159613303203E+04 0.16804E-03 -0.16179E-04 2327 0.856E-03 0.495E-02
RMM: 14 -0.159613299375E+04 0.38280E-04 -0.51770E-05 1889 0.448E-03 0.293E-02
RMM: 15 -0.159613298401E+04 0.97481E-05 -0.22774E-05 1546 0.283E-03
1937 T= 1595. E= -.14732786E+04 F= -.15961330E+04 E0= -.15961484E+04 EK= 0.59157E+02 SP= 0.64E+02 SK= 0.22E-02
Information: wavefunction orthogonal band 1201 0.8970
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159441896972E+04 0.17140E+01 -0.17096E+00 2420 0.938E-01 0.656E-01
RMM: 2 -0.159474148371E+04 -0.32251E+00 -0.45668E-01 2899 0.353E-01 0.322E+00
RMM: 3 -0.159450669675E+04 0.23479E+00 -0.74875E-02 2595 0.155E-01 0.139E+00
RMM: 4 -0.159531318529E+04 -0.80649E+00 -0.67560E-02 2612 0.124E-01 0.483E+00
RMM: 5 -0.159451495472E+04 0.79823E+00 -0.39608E-02 2526 0.109E-01 0.142E+00
RMM: 6 -0.159448018169E+04 0.34773E-01 -0.17324E-02 2527 0.755E-02 0.805E-01
RMM: 7 -0.159446711512E+04 0.13067E-01 -0.59601E-03 2474 0.477E-02 0.438E-01
RMM: 8 -0.159447396739E+04 -0.68523E-02 -0.44411E-03 2533 0.374E-02 0.513E-01
RMM: 9 -0.159446811543E+04 0.58520E-02 -0.32131E-03 2573 0.294E-02 0.348E-01
RMM: 10 -0.159446504681E+04 0.30686E-02 -0.21317E-03 2560 0.272E-02 0.229E-01
RMM: 11 -0.159446440285E+04 0.64395E-03 -0.10002E-03 2474 0.200E-02 0.165E-01
RMM: 12 -0.159446400495E+04 0.39791E-03 -0.40160E-04 2440 0.130E-02 0.936E-02
RMM: 13 -0.159446374161E+04 0.26333E-03 -0.12089E-04 2307 0.723E-03 0.430E-02
RMM: 14 -0.159446373158E+04 0.10039E-04 -0.48271E-05 1854 0.409E-03 0.298E-02
RMM: 15 -0.159446371043E+04 0.21147E-04 -0.18837E-05 1468 0.258E-03 0.183E-02
RMM: 16 -0.159446370707E+04 0.33576E-05 -0.97175E-06 1374 0.191E-03
1938 T= 1552. E= -.14732153E+04 F= -.15944637E+04 E0= -.15944785E+04 EK= 0.57588E+02 SP= 0.64E+02 SK= 0.44E-04
Information: wavefunction orthogonal band 1207 0.8968
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159400700551E+04 0.45670E+00 -0.14973E+00 2420 0.870E-01 0.651E-01
RMM: 2 -0.159459499938E+04 -0.58799E+00 -0.45317E-01 2901 0.335E-01 0.463E+00
RMM: 3 -0.159407034641E+04 0.52465E+00 -0.79023E-02 2539 0.160E-01 0.103E+00
RMM: 4 -0.159495045692E+04 -0.88011E+00 -0.74059E-02 2562 0.134E-01 0.512E+00
RMM: 5 -0.159407065115E+04 0.87981E+00 -0.36987E-02 2511 0.108E-01 0.974E-01
RMM: 6 -0.159406596808E+04 0.46831E-02 -0.14763E-02 2537 0.725E-02 0.709E-01
RMM: 7 -0.159405995288E+04 0.60152E-02 -0.70519E-03 2556 0.432E-02 0.523E-01
RMM: 8 -0.159405229394E+04 0.76589E-02 -0.35363E-03 2481 0.353E-02 0.345E-01
RMM: 9 -0.159405151706E+04 0.77688E-03 -0.17389E-03 2455 0.269E-02 0.231E-01
RMM: 10 -0.159405836282E+04 -0.68458E-02 -0.22075E-03 2653 0.220E-02 0.385E-01
RMM: 11 -0.159405086418E+04 0.74986E-02 -0.14052E-03 2604 0.197E-02 0.190E-01
RMM: 12 -0.159405021093E+04 0.65326E-03 -0.45395E-04 2451 0.137E-02 0.702E-02
RMM: 13 -0.159405016502E+04 0.45908E-04 -0.13003E-04 2304 0.740E-03 0.496E-02
RMM: 14 -0.159405013153E+04 0.33492E-04 -0.61139E-05 1930 0.403E-03 0.283E-02
RMM: 15 -0.159405012547E+04 0.60571E-05 -0.17830E-05 1480 0.257E-03
1939 T= 1541. E= -.14732197E+04 F= -.15940501E+04 E0= -.15940638E+04 EK= 0.57157E+02 SP= 0.64E+02 SK= 0.36E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159474693256E+04 -0.69680E+00 -0.14501E+00 2420 0.849E-01 0.623E-01
RMM: 2 -0.159491695483E+04 -0.17002E+00 -0.43351E-01 2954 0.322E-01 0.221E+00
RMM: 3 -0.159486508833E+04 0.51867E-01 -0.58910E-02 2590 0.137E-01 0.178E+00
RMM: 4 -0.159507811797E+04 -0.21303E+00 -0.50961E-02 2515 0.120E-01 0.370E+00
RMM: 5 -0.159497275597E+04 0.10536E+00 -0.29875E-02 2545 0.932E-02 0.179E+00
RMM: 6 -0.159480427002E+04 0.16849E+00 -0.12040E-02 2495 0.655E-02 0.609E-01
RMM: 7 -0.159479861983E+04 0.56502E-02 -0.72763E-03 2547 0.466E-02 0.507E-01
RMM: 8 -0.159480606706E+04 -0.74472E-02 -0.57846E-03 2608 0.368E-02 0.577E-01
RMM: 9 -0.159479104905E+04 0.15018E-01 -0.28199E-03 2541 0.299E-02 0.219E-01
RMM: 10 -0.159479063645E+04 0.41260E-03 -0.12381E-03 2439 0.234E-02 0.156E-01
RMM: 11 -0.159479083784E+04 -0.20138E-03 -0.73398E-04 2470 0.172E-02 0.145E-01
RMM: 12 -0.159479041358E+04 0.42426E-03 -0.28725E-04 2438 0.113E-02 0.732E-02
RMM: 13 -0.159479028486E+04 0.12872E-03 -0.10801E-04 2318 0.655E-03 0.396E-02
RMM: 14 -0.159479026371E+04 0.21144E-04 -0.41122E-05 1706 0.364E-03 0.275E-02
RMM: 15 -0.159479024789E+04 0.15826E-04 -0.14123E-05 1399 0.236E-03 0.158E-02
RMM: 16 -0.159479024483E+04 0.30553E-05 -0.65758E-06 1370 0.160E-03
1940 T= 1558. E= -.14732650E+04 F= -.15947902E+04 E0= -.15948006E+04 EK= 0.57800E+02 SP= 0.64E+02 SK= 0.21E-02
Information: wavefunction orthogonal band 1203 0.8910
Information: wavefunction orthogonal band 1205 0.8983
Information: wavefunction orthogonal band 1210 0.8679
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159599848906E+04 -0.12082E+01 -0.14876E+00 2420 0.880E-01 0.719E-01
RMM: 2 -0.159612695727E+04 -0.12847E+00 -0.38602E-01 2901 0.323E-01 0.196E+00
RMM: 3 -0.159621096939E+04 -0.84012E-01 -0.66482E-02 2596 0.144E-01 0.261E+00
RMM: 4 -0.159609398766E+04 0.11698E+00 -0.32497E-02 2598 0.100E-01 0.125E+00
RMM: 5 -0.159612328629E+04 -0.29299E-01 -0.17287E-02 2506 0.740E-02 0.195E+00
RMM: 6 -0.159607944117E+04 0.43845E-01 -0.10234E-02 2536 0.527E-02 0.936E-01
RMM: 7 -0.159604169191E+04 0.37749E-01 -0.53327E-03 2505 0.429E-02 0.382E-01
RMM: 8 -0.159605621147E+04 -0.14520E-01 -0.54444E-03 2620 0.365E-02 0.627E-01
RMM: 9 -0.159603993980E+04 0.16272E-01 -0.35771E-03 2611 0.307E-02 0.336E-01
RMM: 10 -0.159603801898E+04 0.19208E-02 -0.15615E-03 2495 0.250E-02 0.183E-01
RMM: 11 -0.159603805837E+04 -0.39388E-04 -0.88753E-04 2490 0.187E-02 0.174E-01
RMM: 12 -0.159603755307E+04 0.50530E-03 -0.44771E-04 2473 0.133E-02 0.933E-02
RMM: 13 -0.159603732732E+04 0.22575E-03 -0.13290E-04 2319 0.786E-03 0.507E-02
RMM: 14 -0.159603729208E+04 0.35240E-04 -0.47223E-05 1861 0.425E-03 0.280E-02
RMM: 15 -0.159603728258E+04 0.94965E-05 -0.18293E-05 1458 0.264E-03
1941 T= 1587. E= -.14733125E+04 F= -.15960373E+04 E0= -.15960418E+04 EK= 0.58891E+02 SP= 0.64E+02 SK= 0.75E-02
Information: wavefunction orthogonal band 1207 0.8910
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159710084298E+04 -0.10636E+01 -0.15362E+00 2420 0.903E-01 0.772E-01
RMM: 2 -0.159792334313E+04 -0.82250E+00 -0.39981E-01 2820 0.342E-01 0.526E+00
RMM: 3 -0.159716449713E+04 0.75885E+00 -0.89026E-02 2523 0.172E-01 0.120E+00
RMM: 4 -0.159732873986E+04 -0.16424E+00 -0.54544E-02 2612 0.126E-01 0.197E+00
RMM: 5 -0.159732295078E+04 0.57891E-02 -0.26980E-02 2508 0.846E-02 0.286E+00
RMM: 6 -0.159715029894E+04 0.17265E+00 -0.16486E-02 2535 0.722E-02 0.692E-01
RMM: 7 -0.159714333498E+04 0.69640E-02 -0.56336E-03 2465 0.477E-02 0.443E-01
RMM: 8 -0.159715344613E+04 -0.10111E-01 -0.56857E-03 2615 0.365E-02 0.580E-01
RMM: 9 -0.159714329967E+04 0.10146E-01 -0.41228E-03 2623 0.320E-02 0.315E-01
RMM: 10 -0.159713994776E+04 0.33519E-02 -0.16769E-03 2494 0.249E-02 0.184E-01
RMM: 11 -0.159713947206E+04 0.47571E-03 -0.88118E-04 2463 0.190E-02 0.143E-01
RMM: 12 -0.159713918010E+04 0.29196E-03 -0.34554E-04 2430 0.125E-02 0.880E-02
RMM: 13 -0.159713904492E+04 0.13517E-03 -0.11506E-04 2305 0.722E-03 0.412E-02
RMM: 14 -0.159713902658E+04 0.18345E-04 -0.47223E-05 1844 0.413E-03 0.315E-02
RMM: 15 -0.159713901890E+04 0.76794E-05 -0.23103E-05 1527 0.290E-03
1942 T= 1611. E= -.14733363E+04 F= -.15971390E+04 E0= -.15971386E+04 EK= 0.59773E+02 SP= 0.64E+02 SK= 0.20E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159772142571E+04 -0.58240E+00 -0.16512E+00 2420 0.936E-01 0.747E-01
RMM: 2 -0.159839652441E+04 -0.67510E+00 -0.41524E-01 2826 0.354E-01 0.479E+00
RMM: 3 -0.159779337585E+04 0.60315E+00 -0.87784E-02 2554 0.169E-01 0.125E+00
RMM: 4 -0.159790956158E+04 -0.11619E+00 -0.44154E-02 2649 0.115E-01 0.165E+00
RMM: 5 -0.159784535904E+04 0.64203E-01 -0.17662E-02 2504 0.707E-02 0.198E+00
RMM: 6 -0.159777398750E+04 0.71372E-01 -0.12577E-02 2541 0.617E-02 0.713E-01
RMM: 7 -0.159776615803E+04 0.78295E-02 -0.57538E-03 2501 0.443E-02 0.419E-01
RMM: 8 -0.159776481418E+04 0.13438E-02 -0.32350E-03 2478 0.343E-02 0.365E-01
RMM: 9 -0.159777098131E+04 -0.61671E-02 -0.28901E-03 2593 0.296E-02 0.413E-01
RMM: 10 -0.159776562222E+04 0.53591E-02 -0.23981E-03 2622 0.240E-02 0.237E-01
RMM: 11 -0.159776290216E+04 0.27201E-02 -0.92721E-04 2476 0.193E-02 0.165E-01
RMM: 12 -0.159776261348E+04 0.28868E-03 -0.33573E-04 2386 0.123E-02 0.837E-02
RMM: 13 -0.159776249986E+04 0.11362E-03 -0.10298E-04 2301 0.687E-03 0.354E-02
RMM: 14 -0.159776248291E+04 0.16949E-04 -0.35812E-05 1705 0.367E-03 0.206E-02
RMM: 15 -0.159776248373E+04 -0.81958E-06 -0.17234E-05 1432 0.250E-03
1943 T= 1620. E= -.14733373E+04 F= -.15977625E+04 E0= -.15977594E+04 EK= 0.60088E+02 SP= 0.64E+02 SK= 0.42E-01
Information: wavefunction orthogonal band 1210 0.8973
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159789064193E+04 -0.12816E+00 -0.17034E+00 2420 0.954E-01 0.714E-01
RMM: 2 -0.159802758664E+04 -0.13694E+00 -0.41024E-01 2885 0.354E-01 0.202E+00
RMM: 3 -0.159808285806E+04 -0.55271E-01 -0.71414E-02 2635 0.149E-01 0.246E+00
RMM: 4 -0.159843637900E+04 -0.35352E+00 -0.52548E-02 2547 0.119E-01 0.410E+00
RMM: 5 -0.159797201797E+04 0.46436E+00 -0.23629E-02 2507 0.894E-02 0.791E-01
RMM: 6 -0.159794890158E+04 0.23116E-01 -0.12490E-02 2576 0.602E-02 0.595E-01
RMM: 7 -0.159794063383E+04 0.82677E-02 -0.68559E-03 2522 0.443E-02 0.502E-01
RMM: 8 -0.159795052726E+04 -0.98934E-02 -0.53274E-03 2588 0.382E-02 0.677E-01
RMM: 9 -0.159793629758E+04 0.14230E-01 -0.33727E-03 2563 0.313E-02 0.377E-01
RMM: 10 -0.159793395282E+04 0.23448E-02 -0.16682E-03 2498 0.262E-02 0.187E-01
RMM: 11 -0.159793403592E+04 -0.83106E-04 -0.93504E-04 2462 0.198E-02 0.166E-01
RMM: 12 -0.159793362728E+04 0.40864E-03 -0.43736E-04 2455 0.137E-02 0.847E-02
RMM: 13 -0.159793339908E+04 0.22820E-03 -0.12622E-04 2309 0.758E-03 0.376E-02
RMM: 14 -0.159793337405E+04 0.25034E-04 -0.46834E-05 1786 0.382E-03 0.294E-02
RMM: 15 -0.159793335840E+04 0.15647E-04 -0.16025E-05 1404 0.253E-03 0.174E-02
RMM: 16 -0.159793335628E+04 0.21215E-05 -0.86245E-06 1371 0.186E-03
1944 T= 1613. E= -.14733213E+04 F= -.15979334E+04 E0= -.15979267E+04 EK= 0.59850E+02 SP= 0.65E+02 SK= 0.73E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159782180169E+04 0.11156E+00 -0.17843E+00 2420 0.961E-01 0.684E-01
RMM: 2 -0.159823097783E+04 -0.40918E+00 -0.47338E-01 2885 0.369E-01 0.364E+00
RMM: 3 -0.159791598535E+04 0.31499E+00 -0.80852E-02 2583 0.162E-01 0.142E+00
RMM: 4 -0.159894792270E+04 -0.10319E+01 -0.81029E-02 2551 0.141E-01 0.595E+00
RMM: 5 -0.159788343951E+04 0.10645E+01 -0.40569E-02 2510 0.115E-01 0.805E-01
RMM: 6 -0.159788761914E+04 -0.41796E-02 -0.16221E-02 2555 0.739E-02 0.652E-01
RMM: 7 -0.159788241384E+04 0.52053E-02 -0.77301E-03 2554 0.453E-02 0.598E-01
RMM: 8 -0.159788469467E+04 -0.22808E-02 -0.53611E-03 2591 0.366E-02 0.551E-01
RMM: 9 -0.159787182560E+04 0.12869E-01 -0.28851E-03 2535 0.285E-02 0.326E-01
RMM: 10 -0.159787008053E+04 0.17451E-02 -0.14268E-03 2491 0.238E-02 0.190E-01
RMM: 11 -0.159787026921E+04 -0.18868E-03 -0.81681E-04 2471 0.183E-02 0.172E-01
RMM: 12 -0.159786979402E+04 0.47519E-03 -0.38679E-04 2442 0.131E-02 0.101E-01
RMM: 13 -0.159786962877E+04 0.16525E-03 -0.13967E-04 2309 0.801E-03 0.552E-02
RMM: 14 -0.159786960203E+04 0.26734E-04 -0.54367E-05 1940 0.447E-03 0.419E-02
RMM: 15 -0.159786957619E+04 0.25845E-04 -0.22992E-05 1555 0.296E-03 0.221E-02
RMM: 16 -0.159786957328E+04 0.29075E-05 -0.97505E-06 1372 0.199E-03
1945 T= 1598. E= -.14733049E+04 F= -.15978696E+04 E0= -.15978583E+04 EK= 0.59269E+02 SP= 0.65E+02 SK= 0.11E+00
Information: wavefunction orthogonal band 1210 0.8972
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159771084352E+04 0.15873E+00 -0.18133E+00 2421 0.967E-01 0.695E-01
RMM: 2 -0.159826037652E+04 -0.54953E+00 -0.49511E-01 2871 0.371E-01 0.436E+00
RMM: 3 -0.159778906200E+04 0.47131E+00 -0.86243E-02 2563 0.168E-01 0.122E+00
RMM: 4 -0.159781569303E+04 -0.26631E-01 -0.36330E-02 2632 0.108E-01 0.126E+00
RMM: 5 -0.159784641854E+04 -0.30726E-01 -0.15171E-02 2537 0.654E-02 0.157E+00
RMM: 6 -0.159776789959E+04 0.78519E-01 -0.70235E-03 2496 0.466E-02 0.739E-01
RMM: 7 -0.159776429138E+04 0.36082E-02 -0.52274E-03 2552 0.404E-02 0.507E-01
RMM: 8 -0.159777218705E+04 -0.78957E-02 -0.53226E-03 2672 0.374E-02 0.523E-01
RMM: 9 -0.159776655842E+04 0.56286E-02 -0.47380E-03 2697 0.316E-02 0.326E-01
RMM: 10 -0.159776018725E+04 0.63712E-02 -0.20360E-03 2541 0.258E-02 0.204E-01
RMM: 11 -0.159775962457E+04 0.56268E-03 -0.78888E-04 2449 0.187E-02 0.140E-01
RMM: 12 -0.159775940530E+04 0.21927E-03 -0.30334E-04 2379 0.116E-02 0.886E-02
RMM: 13 -0.159775930668E+04 0.98616E-04 -0.99767E-05 2293 0.669E-03 0.387E-02
RMM: 14 -0.159775929181E+04 0.14875E-04 -0.38432E-05 1711 0.368E-03 0.254E-02
RMM: 15 -0.159775928891E+04 0.28996E-05 -0.16638E-05 1433 0.249E-03
1946 T= 1578. E= -.14732975E+04 F= -.15977593E+04 E0= -.15977455E+04 EK= 0.58544E+02 SP= 0.66E+02 SK= 0.14E+00
Information: wavefunction orthogonal band 1208 0.8859
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159766831757E+04 0.90974E-01 -0.17368E+00 2421 0.956E-01 0.686E-01
RMM: 2 -0.159799177160E+04 -0.32345E+00 -0.44994E-01 2882 0.355E-01 0.319E+00
RMM: 3 -0.159776451702E+04 0.22725E+00 -0.75345E-02 2603 0.155E-01 0.156E+00
RMM: 4 -0.159825831311E+04 -0.49380E+00 -0.66099E-02 2648 0.122E-01 0.313E+00
RMM: 5 -0.159783785322E+04 0.42046E+00 -0.34180E-02 2540 0.967E-02 0.222E+00
RMM: 6 -0.159772091220E+04 0.11694E+00 -0.19666E-02 2544 0.776E-02 0.630E-01
RMM: 7 -0.159772408451E+04 -0.31723E-02 -0.91714E-03 2585 0.501E-02 0.581E-01
RMM: 8 -0.159772248884E+04 0.15957E-02 -0.58530E-03 2567 0.393E-02 0.601E-01
RMM: 9 -0.159771360960E+04 0.88792E-02 -0.25912E-03 2477 0.314E-02 0.219E-01
RMM: 10 -0.159771435242E+04 -0.74283E-03 -0.16079E-03 2498 0.245E-02 0.253E-01
RMM: 11 -0.159771312411E+04 0.12283E-02 -0.93839E-04 2485 0.194E-02 0.137E-01
RMM: 12 -0.159771290620E+04 0.21790E-03 -0.39639E-04 2432 0.131E-02 0.819E-02
RMM: 13 -0.159771273639E+04 0.16982E-03 -0.12237E-04 2309 0.735E-03 0.456E-02
RMM: 14 -0.159771270169E+04 0.34702E-04 -0.56136E-05 1952 0.412E-03 0.291E-02
RMM: 15 -0.159771268220E+04 0.19483E-04 -0.19481E-05 1480 0.274E-03 0.158E-02
RMM: 16 -0.159771267901E+04 0.31899E-05 -0.91599E-06 1373 0.194E-03
1947 T= 1558. E= -.14732898E+04 F= -.15977127E+04 E0= -.15977012E+04 EK= 0.57817E+02 SP= 0.66E+02 SK= 0.17E+00
Information: wavefunction orthogonal band 1208 0.8716
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159774697541E+04 -0.34293E-01 -0.17136E+00 2420 0.948E-01 0.672E-01
RMM: 2 -0.159789493140E+04 -0.14796E+00 -0.43530E-01 2895 0.350E-01 0.197E+00
RMM: 3 -0.159790755663E+04 -0.12625E-01 -0.70235E-02 2635 0.148E-01 0.219E+00
RMM: 4 -0.159803216038E+04 -0.12460E+00 -0.41671E-02 2592 0.108E-01 0.194E+00
RMM: 5 -0.159788276108E+04 0.14940E+00 -0.18444E-02 2499 0.747E-02 0.201E+00
RMM: 6 -0.159779723803E+04 0.85523E-01 -0.12225E-02 2517 0.621E-02 0.575E-01
RMM: 7 -0.159780066128E+04 -0.34233E-02 -0.62848E-03 2543 0.442E-02 0.555E-01
RMM: 8 -0.159779642715E+04 0.42341E-02 -0.37894E-03 2536 0.328E-02 0.499E-01
RMM: 9 -0.159779189453E+04 0.45326E-02 -0.19970E-03 2489 0.279E-02 0.273E-01
RMM: 10 -0.159779182700E+04 0.67529E-04 -0.16299E-03 2565 0.238E-02 0.220E-01
RMM: 11 -0.159779107683E+04 0.75017E-03 -0.10039E-03 2506 0.196E-02 0.136E-01
RMM: 12 -0.159779078669E+04 0.29014E-03 -0.38658E-04 2430 0.132E-02 0.773E-02
RMM: 13 -0.159779065043E+04 0.13626E-03 -0.11428E-04 2324 0.688E-03 0.448E-02
RMM: 14 -0.159779062306E+04 0.27377E-04 -0.42966E-05 1802 0.398E-03 0.300E-02
RMM: 15 -0.159779060860E+04 0.14453E-04 -0.19220E-05 1451 0.260E-03 0.178E-02
RMM: 16 -0.159779060521E+04 0.33923E-05 -0.89448E-06 1373 0.184E-03
1948 T= 1541. E= -.14732835E+04 F= -.15977906E+04 E0= -.15977850E+04 EK= 0.57165E+02 SP= 0.67E+02 SK= 0.19E+00
Information: wavefunction orthogonal band 1206 0.8921
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159794707126E+04 -0.15646E+00 -0.16082E+00 2422 0.909E-01 0.662E-01
RMM: 2 -0.159804170159E+04 -0.94630E-01 -0.41808E-01 2916 0.339E-01 0.135E+00
RMM: 3 -0.159819567588E+04 -0.15397E+00 -0.66438E-02 2620 0.144E-01 0.279E+00
RMM: 4 -0.159815318186E+04 0.42494E-01 -0.39093E-02 2539 0.107E-01 0.164E+00
RMM: 5 -0.159810593943E+04 0.47242E-01 -0.17487E-02 2504 0.734E-02 0.206E+00
RMM: 6 -0.159799662338E+04 0.10932E+00 -0.10103E-02 2505 0.571E-02 0.626E-01
RMM: 7 -0.159799524665E+04 0.13767E-02 -0.61992E-03 2578 0.416E-02 0.347E-01
RMM: 8 -0.159800205037E+04 -0.68037E-02 -0.42486E-03 2576 0.323E-02 0.560E-01
RMM: 9 -0.159799081781E+04 0.11233E-01 -0.21211E-03 2502 0.271E-02 0.224E-01
RMM: 10 -0.159799084641E+04 -0.28595E-04 -0.13948E-03 2535 0.225E-02 0.201E-01
RMM: 11 -0.159799073714E+04 0.10927E-03 -0.88352E-04 2504 0.187E-02 0.169E-01
RMM: 12 -0.159799026142E+04 0.47572E-03 -0.42839E-04 2468 0.133E-02 0.960E-02
RMM: 13 -0.159799006695E+04 0.19447E-03 -0.13025E-04 2317 0.791E-03 0.403E-02
RMM: 14 -0.159799005318E+04 0.13774E-04 -0.42401E-05 1758 0.407E-03 0.269E-02
RMM: 15 -0.159799004672E+04 0.64577E-05 -0.17208E-05 1421 0.263E-03
1949 T= 1526. E= -.14732875E+04 F= -.15979900E+04 E0= -.15979904E+04 EK= 0.56593E+02 SP= 0.68E+02 SK= 0.21E+00
Information: wavefunction orthogonal band 1209 0.8834
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159818986796E+04 -0.19981E+00 -0.14829E+00 2420 0.871E-01 0.631E-01
RMM: 2 -0.159824047335E+04 -0.50605E-01 -0.39048E-01 2927 0.327E-01 0.762E-01
RMM: 3 -0.159870860044E+04 -0.46813E+00 -0.76807E-02 2566 0.152E-01 0.409E+00
RMM: 4 -0.159834513576E+04 0.36346E+00 -0.42505E-02 2475 0.118E-01 0.235E+00
RMM: 5 -0.159838733266E+04 -0.42197E-01 -0.21479E-02 2519 0.840E-02 0.202E+00
RMM: 6 -0.159824046549E+04 0.14687E+00 -0.10895E-02 2564 0.568E-02 0.575E-01
RMM: 7 -0.159823351071E+04 0.69548E-02 -0.45931E-03 2475 0.418E-02 0.347E-01
RMM: 8 -0.159824644181E+04 -0.12931E-01 -0.39218E-03 2583 0.312E-02 0.614E-01
RMM: 9 -0.159823174540E+04 0.14696E-01 -0.22297E-03 2547 0.257E-02 0.215E-01
RMM: 10 -0.159823231522E+04 -0.56982E-03 -0.13952E-03 2569 0.204E-02 0.218E-01
RMM: 11 -0.159823089443E+04 0.14208E-02 -0.80809E-04 2500 0.177E-02 0.132E-01
RMM: 12 -0.159823068825E+04 0.20618E-03 -0.34790E-04 2435 0.127E-02 0.870E-02
RMM: 13 -0.159823061328E+04 0.74971E-04 -0.11486E-04 2306 0.724E-03 0.537E-02
RMM: 14 -0.159823058455E+04 0.28724E-04 -0.43717E-05 1783 0.416E-03 0.263E-02
RMM: 15 -0.159823058088E+04 0.36752E-05 -0.17409E-05 1433 0.261E-03
1950 T= 1511. E= -.14732888E+04 F= -.15982306E+04 E0= -.15982348E+04 EK= 0.56050E+02 SP= 0.69E+02 SK= 0.22E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159842224651E+04 -0.19166E+00 -0.14575E+00 2420 0.862E-01 0.617E-01
RMM: 2 -0.159847300547E+04 -0.50759E-01 -0.38116E-01 2921 0.325E-01 0.949E-01
RMM: 3 -0.159879267303E+04 -0.31967E+00 -0.72299E-02 2536 0.152E-01 0.365E+00
RMM: 4 -0.159871270201E+04 0.79971E-01 -0.48299E-02 2570 0.111E-01 0.217E+00
RMM: 5 -0.159866194958E+04 0.50752E-01 -0.23786E-02 2512 0.875E-02 0.267E+00
RMM: 6 -0.159847141499E+04 0.19053E+00 -0.11755E-02 2506 0.619E-02 0.610E-01
RMM: 7 -0.159846411101E+04 0.73040E-02 -0.67108E-03 2557 0.466E-02 0.329E-01
RMM: 8 -0.159846630430E+04 -0.21933E-02 -0.25758E-03 2486 0.292E-02 0.348E-01
RMM: 9 -0.159846548205E+04 0.82225E-03 -0.18610E-03 2536 0.230E-02 0.332E-01
RMM: 10 -0.159846252318E+04 0.29589E-02 -0.13787E-03 2555 0.211E-02 0.198E-01
RMM: 11 -0.159846204340E+04 0.47977E-03 -0.80205E-04 2499 0.180E-02 0.144E-01
RMM: 12 -0.159846177346E+04 0.26995E-03 -0.34188E-04 2424 0.126E-02 0.781E-02
RMM: 13 -0.159846169006E+04 0.83393E-04 -0.11310E-04 2330 0.690E-03 0.473E-02
RMM: 14 -0.159846165440E+04 0.35667E-04 -0.40821E-05 1746 0.390E-03 0.278E-02
RMM: 15 -0.159846164546E+04 0.89403E-05 -0.18257E-05 1444 0.260E-03
1951 T= 1496. E= -.14732837E+04 F= -.15984616E+04 E0= -.15984656E+04 EK= 0.55501E+02 SP= 0.69E+02 SK= 0.22E+00
Information: wavefunction orthogonal band 1210 0.8826
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159864298411E+04 -0.18133E+00 -0.14293E+00 2420 0.849E-01 0.608E-01
RMM: 2 -0.159870066674E+04 -0.57683E-01 -0.38353E-01 2911 0.324E-01 0.100E+00
RMM: 3 -0.159897397473E+04 -0.27331E+00 -0.65252E-02 2611 0.142E-01 0.331E+00
RMM: 4 -0.159878061252E+04 0.19336E+00 -0.37032E-02 2566 0.104E-01 0.195E+00
RMM: 5 -0.159871976103E+04 0.60851E-01 -0.15789E-02 2487 0.761E-02 0.117E+00
RMM: 6 -0.159871488053E+04 0.48805E-02 -0.80421E-03 2590 0.457E-02 0.853E-01
RMM: 7 -0.159868443088E+04 0.30450E-01 -0.47282E-03 2514 0.390E-02 0.292E-01
RMM: 8 -0.159868683819E+04 -0.24073E-02 -0.20486E-03 2472 0.273E-02 0.345E-01
RMM: 9 -0.159868574248E+04 0.10957E-02 -0.15288E-03 2540 0.210E-02 0.301E-01
RMM: 10 -0.159868388117E+04 0.18613E-02 -0.11621E-03 2547 0.195E-02 0.199E-01
RMM: 11 -0.159868327830E+04 0.60287E-03 -0.74000E-04 2516 0.170E-02 0.137E-01
RMM: 12 -0.159868288975E+04 0.38855E-03 -0.31655E-04 2447 0.119E-02 0.565E-02
RMM: 13 -0.159868283333E+04 0.56425E-04 -0.82256E-05 2297 0.613E-03 0.391E-02
RMM: 14 -0.159868281572E+04 0.17606E-04 -0.32857E-05 1651 0.331E-03 0.269E-02
RMM: 15 -0.159868281133E+04 0.43869E-05 -0.11538E-05 1374 0.215E-03
1952 T= 1481. E= -.14732886E+04 F= -.15986828E+04 E0= -.15986820E+04 EK= 0.54943E+02 SP= 0.70E+02 SK= 0.22E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159876485350E+04 -0.82038E-01 -0.14043E+00 2420 0.828E-01 0.567E-01
RMM: 2 -0.159884512889E+04 -0.80275E-01 -0.39298E-01 2921 0.322E-01 0.122E+00
RMM: 3 -0.159895296325E+04 -0.10783E+00 -0.60930E-02 2644 0.136E-01 0.239E+00
RMM: 4 -0.159916531777E+04 -0.21235E+00 -0.36078E-02 2525 0.104E-01 0.350E+00
RMM: 5 -0.159882846301E+04 0.33685E+00 -0.16741E-02 2489 0.763E-02 0.886E-01
RMM: 6 -0.159881362022E+04 0.14843E-01 -0.80846E-03 2536 0.524E-02 0.447E-01
RMM: 7 -0.159881016700E+04 0.34532E-02 -0.32808E-03 2473 0.340E-02 0.357E-01
RMM: 8 -0.159881870206E+04 -0.85351E-02 -0.35511E-03 2632 0.286E-02 0.555E-01
RMM: 9 -0.159880721437E+04 0.11488E-01 -0.19334E-03 2561 0.245E-02 0.203E-01
RMM: 10 -0.159880743216E+04 -0.21779E-03 -0.10435E-03 2512 0.195E-02 0.178E-01
RMM: 11 -0.159880688184E+04 0.55032E-03 -0.67022E-04 2512 0.156E-02 0.123E-01
RMM: 12 -0.159880654184E+04 0.34000E-03 -0.25574E-04 2428 0.104E-02 0.675E-02
RMM: 13 -0.159880643064E+04 0.11119E-03 -0.80088E-05 2253 0.586E-03 0.401E-02
RMM: 14 -0.159880641617E+04 0.14472E-04 -0.31373E-05 1646 0.338E-03 0.238E-02
RMM: 15 -0.159880641112E+04 0.50511E-05 -0.12508E-05 1373 0.221E-03
1953 T= 1464. E= -.14732935E+04 F= -.15988064E+04 E0= -.15987974E+04 EK= 0.54313E+02 SP= 0.71E+02 SK= 0.20E+00
Information: wavefunction orthogonal band 1202 0.8955
Information: wavefunction orthogonal band 1206 0.8921
Information: wavefunction orthogonal band 1209 0.8836
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159867319155E+04 0.13322E+00 -0.13187E+00 2420 0.809E-01 0.561E-01
RMM: 2 -0.159872783265E+04 -0.54641E-01 -0.34900E-01 2918 0.310E-01 0.871E-01
RMM: 3 -0.159895823013E+04 -0.23040E+00 -0.59635E-02 2652 0.133E-01 0.310E+00
RMM: 4 -0.159889451644E+04 0.63714E-01 -0.30466E-02 2485 0.102E-01 0.245E+00
RMM: 5 -0.159876952715E+04 0.12499E+00 -0.15548E-02 2507 0.715E-02 0.149E+00
RMM: 6 -0.159871733798E+04 0.52189E-01 -0.85354E-03 2510 0.538E-02 0.438E-01
RMM: 7 -0.159871525767E+04 0.20803E-02 -0.35136E-03 2484 0.354E-02 0.413E-01
RMM: 8 -0.159872029165E+04 -0.50340E-02 -0.34417E-03 2597 0.290E-02 0.525E-01
RMM: 9 -0.159871108662E+04 0.92050E-02 -0.20751E-03 2584 0.242E-02 0.195E-01
RMM: 10 -0.159871128062E+04 -0.19401E-03 -0.10484E-03 2524 0.190E-02 0.203E-01
RMM: 11 -0.159871018521E+04 0.10954E-02 -0.71655E-04 2519 0.164E-02 0.136E-01
RMM: 12 -0.159870998861E+04 0.19660E-03 -0.31230E-04 2438 0.119E-02 0.705E-02
RMM: 13 -0.159870990493E+04 0.83672E-04 -0.94751E-05 2296 0.643E-03 0.399E-02
RMM: 14 -0.159870987386E+04 0.31075E-04 -0.39300E-05 1712 0.352E-03 0.246E-02
RMM: 15 -0.159870986149E+04 0.12365E-04 -0.12579E-05 1373 0.220E-03 0.143E-02
RMM: 16 -0.159870986039E+04 0.11057E-05 -0.62842E-06 1370 0.154E-03
1954 T= 1443. E= -.14732878E+04 F= -.15987099E+04 E0= -.15986917E+04 EK= 0.53515E+02 SP= 0.72E+02 SK= 0.18E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159836760652E+04 0.34225E+00 -0.13155E+00 2420 0.809E-01 0.561E-01
RMM: 2 -0.159841279277E+04 -0.45186E-01 -0.34486E-01 2920 0.309E-01 0.685E-01
RMM: 3 -0.159874723433E+04 -0.33444E+00 -0.62916E-02 2586 0.138E-01 0.331E+00
RMM: 4 -0.159848902779E+04 0.25821E+00 -0.31585E-02 2461 0.105E-01 0.207E+00
RMM: 5 -0.159849799480E+04 -0.89670E-02 -0.14897E-02 2562 0.694E-02 0.167E+00
RMM: 6 -0.159841073835E+04 0.87256E-01 -0.78176E-03 2571 0.473E-02 0.444E-01
RMM: 7 -0.159840927351E+04 0.14648E-02 -0.37062E-03 2474 0.367E-02 0.442E-01
RMM: 8 -0.159841248593E+04 -0.32124E-02 -0.31218E-03 2579 0.287E-02 0.481E-01
RMM: 9 -0.159840490920E+04 0.75767E-02 -0.18288E-03 2553 0.234E-02 0.213E-01
RMM: 10 -0.159840444753E+04 0.46167E-03 -0.11274E-03 2538 0.193E-02 0.192E-01
RMM: 11 -0.159840407365E+04 0.37388E-03 -0.71546E-04 2511 0.165E-02 0.151E-01
RMM: 12 -0.159840362708E+04 0.44657E-03 -0.32880E-04 2447 0.120E-02 0.774E-02
RMM: 13 -0.159840356006E+04 0.67015E-04 -0.99638E-05 2298 0.667E-03 0.448E-02
RMM: 14 -0.159840349596E+04 0.64103E-04 -0.35920E-05 1693 0.350E-03 0.216E-02
RMM: 15 -0.159840349070E+04 0.52625E-05 -0.11705E-05 1372 0.217E-03
1955 T= 1418. E= -.14732638E+04 F= -.15984035E+04 E0= -.15983787E+04 EK= 0.52587E+02 SP= 0.72E+02 SK= 0.15E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159807949279E+04 0.32400E+00 -0.12938E+00 2420 0.792E-01 0.543E-01
RMM: 2 -0.159813909420E+04 -0.59601E-01 -0.36162E-01 2925 0.306E-01 0.108E+00
RMM: 3 -0.159829153536E+04 -0.15244E+00 -0.53195E-02 2628 0.128E-01 0.259E+00
RMM: 4 -0.159813447868E+04 0.15706E+00 -0.18079E-02 2512 0.819E-02 0.851E-01
RMM: 5 -0.159818832260E+04 -0.53844E-01 -0.10245E-02 2576 0.547E-02 0.156E+00
RMM: 6 -0.159812345605E+04 0.64867E-01 -0.51573E-03 2482 0.416E-02 0.369E-01
RMM: 7 -0.159812275485E+04 0.70120E-03 -0.32356E-03 2532 0.305E-02 0.422E-01
RMM: 8 -0.159812016744E+04 0.25874E-02 -0.20570E-03 2534 0.256E-02 0.313E-01
RMM: 9 -0.159812128748E+04 -0.11200E-02 -0.15373E-03 2583 0.201E-02 0.331E-01
RMM: 10 -0.159811760640E+04 0.36811E-02 -0.10928E-03 2576 0.187E-02 0.167E-01
RMM: 11 -0.159811743640E+04 0.17001E-03 -0.67236E-04 2535 0.156E-02 0.116E-01
RMM: 12 -0.159811716217E+04 0.27422E-03 -0.27846E-04 2452 0.104E-02 0.946E-02
RMM: 13 -0.159811698752E+04 0.17465E-03 -0.83452E-05 2266 0.622E-03 0.399E-02
RMM: 14 -0.159811696939E+04 0.18130E-04 -0.26406E-05 1610 0.327E-03 0.245E-02
RMM: 15 -0.159811696258E+04 0.68065E-05 -0.95659E-06 1373 0.201E-03
1956 T= 1395. E= -.14732382E+04 F= -.15981170E+04 E0= -.15980906E+04 EK= 0.51762E+02 SP= 0.73E+02 SK= 0.11E+00
Information: wavefunction orthogonal band 1202 0.8987
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159812209684E+04 -0.51275E-02 -0.12629E+00 2426 0.761E-01 0.506E-01
RMM: 2 -0.159825446401E+04 -0.13237E+00 -0.39190E-01 2950 0.303E-01 0.193E+00
RMM: 3 -0.159819922634E+04 0.55238E-01 -0.48278E-02 2620 0.124E-01 0.128E+00
RMM: 4 -0.159827978232E+04 -0.80556E-01 -0.19622E-02 2588 0.786E-02 0.207E+00
RMM: 5 -0.159817292567E+04 0.10686E+00 -0.85183E-03 2481 0.533E-02 0.605E-01
RMM: 6 -0.159816799201E+04 0.49337E-02 -0.47770E-03 2533 0.399E-02 0.441E-01
RMM: 7 -0.159816697266E+04 0.10194E-02 -0.33288E-03 2554 0.299E-02 0.406E-01
RMM: 8 -0.159817065671E+04 -0.36841E-02 -0.28473E-03 2628 0.280E-02 0.478E-01
RMM: 9 -0.159816403991E+04 0.66168E-02 -0.18461E-03 2597 0.224E-02 0.252E-01
RMM: 10 -0.159816236625E+04 0.16737E-02 -0.10754E-03 2540 0.196E-02 0.176E-01
RMM: 11 -0.159816187885E+04 0.48740E-03 -0.47059E-04 2458 0.140E-02 0.106E-01
RMM: 12 -0.159816169055E+04 0.18830E-03 -0.16340E-04 2311 0.850E-03 0.509E-02
RMM: 13 -0.159816164623E+04 0.44325E-04 -0.42858E-05 1796 0.436E-03 0.269E-02
RMM: 14 -0.159816164321E+04 0.30145E-05 -0.14853E-05 1405 0.238E-03
1957 T= 1384. E= -.14732267E+04 F= -.15981616E+04 E0= -.15981386E+04 EK= 0.51350E+02 SP= 0.74E+02 SK= 0.75E-01
Information: wavefunction orthogonal band 1208 0.8674
Information: wavefunction orthogonal band 1210 0.8809
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159864935774E+04 -0.48771E+00 -0.11413E+00 2422 0.723E-01 0.498E-01
RMM: 2 -0.159874053697E+04 -0.91179E-01 -0.36349E-01 2955 0.287E-01 0.155E+00
RMM: 3 -0.159874733896E+04 -0.68020E-02 -0.44161E-02 2614 0.119E-01 0.154E+00
RMM: 4 -0.159876409869E+04 -0.16760E-01 -0.21124E-02 2667 0.749E-02 0.150E+00
RMM: 5 -0.159872308851E+04 0.41010E-01 -0.92774E-03 2490 0.531E-02 0.107E+00
RMM: 6 -0.159869490053E+04 0.28188E-01 -0.60064E-03 2539 0.415E-02 0.475E-01
RMM: 7 -0.159868724086E+04 0.76597E-02 -0.29204E-03 2498 0.310E-02 0.311E-01
RMM: 8 -0.159868812461E+04 -0.88375E-03 -0.18070E-03 2514 0.252E-02 0.271E-01
RMM: 9 -0.159869363073E+04 -0.55061E-02 -0.20106E-03 2668 0.215E-02 0.394E-01
RMM: 10 -0.159868644039E+04 0.71903E-02 -0.12670E-03 2612 0.188E-02 0.179E-01
RMM: 11 -0.159868629345E+04 0.14694E-03 -0.59483E-04 2493 0.152E-02 0.141E-01
RMM: 12 -0.159868598360E+04 0.30985E-03 -0.22363E-04 2347 0.101E-02 0.535E-02
RMM: 13 -0.159868594195E+04 0.41652E-04 -0.63293E-05 2148 0.544E-03 0.265E-02
RMM: 14 -0.159868593629E+04 0.56572E-05 -0.17544E-05 1458 0.272E-03
1958 T= 1388. E= -.14732376E+04 F= -.15986859E+04 E0= -.15986677E+04 EK= 0.51494E+02 SP= 0.74E+02 SK= 0.44E-01
Information: wavefunction orthogonal band 1206 0.8794
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159947051695E+04 -0.78458E+00 -0.10582E+00 2423 0.705E-01 0.509E-01
RMM: 2 -0.159950757595E+04 -0.37059E-01 -0.32747E-01 2949 0.276E-01 0.535E-01
RMM: 3 -0.159990721973E+04 -0.39964E+00 -0.54673E-02 2571 0.128E-01 0.389E+00
RMM: 4 -0.159955783762E+04 0.34938E+00 -0.23049E-02 2469 0.911E-02 0.975E-01
RMM: 5 -0.159954556477E+04 0.12273E-01 -0.10591E-02 2622 0.564E-02 0.136E+00
RMM: 6 -0.159951175885E+04 0.33806E-01 -0.66559E-03 2505 0.442E-02 0.603E-01
RMM: 7 -0.159950583851E+04 0.59203E-02 -0.35108E-03 2516 0.345E-02 0.287E-01
RMM: 8 -0.159950910765E+04 -0.32691E-02 -0.20005E-03 2540 0.243E-02 0.314E-01
RMM: 9 -0.159950672460E+04 0.23830E-02 -0.14013E-03 2553 0.192E-02 0.277E-01
RMM: 10 -0.159950446865E+04 0.22560E-02 -0.78288E-04 2506 0.166E-02 0.161E-01
RMM: 11 -0.159950436709E+04 0.10156E-03 -0.52076E-04 2514 0.147E-02 0.117E-01
RMM: 12 -0.159950421824E+04 0.14884E-03 -0.22772E-04 2388 0.101E-02 0.680E-02
RMM: 13 -0.159950415134E+04 0.66903E-04 -0.83202E-05 2286 0.562E-03 0.407E-02
RMM: 14 -0.159950411242E+04 0.38923E-04 -0.26646E-05 1615 0.333E-03 0.190E-02
RMM: 15 -0.159950410912E+04 0.32931E-05 -0.10042E-05 1374 0.199E-03
1959 T= 1402. E= -.14732679E+04 F= -.15995041E+04 E0= -.15994899E+04 EK= 0.52006E+02 SP= 0.74E+02 SK= 0.23E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160019941892E+04 -0.69531E+00 -0.10853E+00 2420 0.714E-01 0.532E-01
RMM: 2 -0.160023791801E+04 -0.38499E-01 -0.33173E-01 2942 0.280E-01 0.500E-01
RMM: 3 -0.160069704955E+04 -0.45913E+00 -0.62685E-02 2585 0.134E-01 0.383E+00
RMM: 4 -0.160030957408E+04 0.38748E+00 -0.31464E-02 2454 0.103E-01 0.123E+00
RMM: 5 -0.160032810270E+04 -0.18529E-01 -0.14682E-02 2591 0.661E-02 0.205E+00
RMM: 6 -0.160023672811E+04 0.91375E-01 -0.65708E-03 2484 0.458E-02 0.451E-01
RMM: 7 -0.160024085847E+04 -0.41304E-02 -0.43719E-03 2549 0.375E-02 0.442E-01
RMM: 8 -0.160023880106E+04 0.20574E-02 -0.29358E-03 2556 0.283E-02 0.448E-01
RMM: 9 -0.160023418362E+04 0.46174E-02 -0.12763E-03 2482 0.219E-02 0.171E-01
RMM: 10 -0.160023446040E+04 -0.27679E-03 -0.95478E-04 2528 0.184E-02 0.203E-01
RMM: 11 -0.160023395957E+04 0.50083E-03 -0.59978E-04 2509 0.152E-02 0.138E-01
RMM: 12 -0.160023366796E+04 0.29161E-03 -0.26248E-04 2409 0.109E-02 0.813E-02
RMM: 13 -0.160023358018E+04 0.87777E-04 -0.85763E-05 2273 0.613E-03 0.421E-02
RMM: 14 -0.160023356368E+04 0.16506E-04 -0.34294E-05 1669 0.346E-03 0.221E-02
RMM: 15 -0.160023356084E+04 0.28385E-05 -0.12294E-05 1373 0.217E-03
1960 T= 1416. E= -.14732803E+04 F= -.16002336E+04 E0= -.16002204E+04 EK= 0.52528E+02 SP= 0.74E+02 SK= 0.10E-01
Information: wavefunction orthogonal band 1204 0.8695
Information: wavefunction orthogonal band 1210 0.8600
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160062218247E+04 -0.38862E+00 -0.10786E+00 2420 0.718E-01 0.556E-01
RMM: 2 -0.160070209462E+04 -0.79912E-01 -0.31589E-01 2939 0.279E-01 0.113E+00
RMM: 3 -0.160077786081E+04 -0.75766E-01 -0.48069E-02 2604 0.121E-01 0.218E+00
RMM: 4 -0.160080124382E+04 -0.23383E-01 -0.34078E-02 2542 0.983E-02 0.185E+00
RMM: 5 -0.160084945367E+04 -0.48210E-01 -0.19063E-02 2519 0.749E-02 0.275E+00
RMM: 6 -0.160065744784E+04 0.19201E+00 -0.98780E-03 2499 0.576E-02 0.483E-01
RMM: 7 -0.160065579683E+04 0.16510E-02 -0.45128E-03 2525 0.409E-02 0.330E-01
RMM: 8 -0.160066427234E+04 -0.84755E-02 -0.31740E-03 2546 0.299E-02 0.478E-01
RMM: 9 -0.160065520246E+04 0.90699E-02 -0.18683E-03 2528 0.236E-02 0.195E-01
RMM: 10 -0.160065469301E+04 0.50945E-03 -0.10632E-03 2511 0.192E-02 0.185E-01
RMM: 11 -0.160065418776E+04 0.50525E-03 -0.51803E-04 2465 0.147E-02 0.104E-01
RMM: 12 -0.160065405667E+04 0.13109E-03 -0.22895E-04 2379 0.984E-03 0.616E-02
RMM: 13 -0.160065399820E+04 0.58466E-04 -0.77873E-05 2207 0.554E-03 0.392E-02
RMM: 14 -0.160065394523E+04 0.52976E-04 -0.29842E-05 1636 0.319E-03 0.186E-02
RMM: 15 -0.160065394201E+04 0.32173E-05 -0.10723E-05 1373 0.206E-03
1961 T= 1424. E= -.14732746E+04 F= -.16006539E+04 E0= -.16006380E+04 EK= 0.52831E+02 SP= 0.75E+02 SK= 0.33E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160078480291E+04 -0.13086E+00 -0.10835E+00 2421 0.715E-01 0.528E-01
RMM: 2 -0.160083028968E+04 -0.45487E-01 -0.32494E-01 2950 0.279E-01 0.722E-01
RMM: 3 -0.160108488759E+04 -0.25460E+00 -0.49274E-02 2617 0.122E-01 0.322E+00
RMM: 4 -0.160089329883E+04 0.19159E+00 -0.28481E-02 2516 0.943E-02 0.118E+00
RMM: 5 -0.160094082460E+04 -0.47526E-01 -0.15217E-02 2535 0.664E-02 0.211E+00
RMM: 6 -0.160082996314E+04 0.11086E+00 -0.92104E-03 2514 0.528E-02 0.654E-01
RMM: 7 -0.160082028726E+04 0.96759E-02 -0.42039E-03 2515 0.384E-02 0.321E-01
RMM: 8 -0.160082770572E+04 -0.74185E-02 -0.31969E-03 2554 0.291E-02 0.530E-01
RMM: 9 -0.160081829080E+04 0.94149E-02 -0.17118E-03 2512 0.243E-02 0.202E-01
RMM: 10 -0.160081837917E+04 -0.88371E-04 -0.97508E-04 2498 0.196E-02 0.199E-01
RMM: 11 -0.160081828290E+04 0.96269E-04 -0.63221E-04 2502 0.157E-02 0.156E-01
RMM: 12 -0.160081784733E+04 0.43557E-03 -0.29514E-04 2434 0.113E-02 0.724E-02
RMM: 13 -0.160081777758E+04 0.69750E-04 -0.96214E-05 2286 0.668E-03 0.332E-02
RMM: 14 -0.160081777384E+04 0.37371E-05 -0.33687E-05 1650 0.335E-03
1962 T= 1427. E= -.14732640E+04 F= -.16008178E+04 E0= -.16007965E+04 EK= 0.52948E+02 SP= 0.75E+02 SK= 0.27E-03
Information: wavefunction orthogonal band 1208 0.8911
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160087071530E+04 -0.52938E-01 -0.10800E+00 2423 0.713E-01 0.525E-01
RMM: 2 -0.160095186002E+04 -0.81145E-01 -0.33664E-01 2949 0.279E-01 0.114E+00
RMM: 3 -0.160105449546E+04 -0.10264E+00 -0.46486E-02 2613 0.119E-01 0.247E+00
RMM: 4 -0.160102151776E+04 0.32978E-01 -0.37055E-02 2550 0.991E-02 0.166E+00
RMM: 5 -0.160112966312E+04 -0.10815E+00 -0.22874E-02 2530 0.792E-02 0.296E+00
RMM: 6 -0.160091241898E+04 0.21724E+00 -0.10670E-02 2506 0.591E-02 0.545E-01
RMM: 7 -0.160090743500E+04 0.49840E-02 -0.58449E-03 2536 0.439E-02 0.303E-01
RMM: 8 -0.160091400297E+04 -0.65680E-02 -0.35306E-03 2556 0.296E-02 0.499E-01
RMM: 9 -0.160090485718E+04 0.91458E-02 -0.15250E-03 2477 0.232E-02 0.173E-01
RMM: 10 -0.160090465142E+04 0.20576E-03 -0.82299E-04 2462 0.185E-02 0.138E-01
RMM: 11 -0.160090458593E+04 0.65485E-04 -0.42344E-04 2458 0.136E-02 0.121E-01
RMM: 12 -0.160090442245E+04 0.16348E-03 -0.18777E-04 2339 0.896E-03 0.598E-02
RMM: 13 -0.160090437066E+04 0.51786E-04 -0.74918E-05 2215 0.547E-03 0.361E-02
RMM: 14 -0.160090435233E+04 0.18331E-04 -0.33211E-05 1634 0.333E-03 0.196E-02
RMM: 15 -0.160090434986E+04 0.24745E-05 -0.11303E-05 1374 0.209E-03
1963 T= 1430. E= -.14732584E+04 F= -.16009043E+04 E0= -.16008784E+04 EK= 0.53046E+02 SP= 0.75E+02 SK= 0.52E-03
Information: wavefunction orthogonal band 1210 0.8889
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160102182371E+04 -0.11747E+00 -0.10798E+00 2422 0.713E-01 0.475E-01
RMM: 2 -0.160108053791E+04 -0.58714E-01 -0.33650E-01 2944 0.277E-01 0.954E-01
RMM: 3 -0.160116699753E+04 -0.86460E-01 -0.45065E-02 2599 0.119E-01 0.205E+00
RMM: 4 -0.160120534278E+04 -0.38345E-01 -0.21710E-02 2551 0.823E-02 0.217E+00
RMM: 5 -0.160108121654E+04 0.12413E+00 -0.90252E-03 2501 0.555E-02 0.101E+00
RMM: 6 -0.160106008801E+04 0.21129E-01 -0.54781E-03 2565 0.408E-02 0.399E-01
RMM: 7 -0.160105939162E+04 0.69638E-03 -0.25285E-03 2482 0.292E-02 0.336E-01
RMM: 8 -0.160105711468E+04 0.22769E-02 -0.13121E-03 2464 0.227E-02 0.250E-01
RMM: 9 -0.160105835060E+04 -0.12359E-02 -0.12557E-03 2574 0.203E-02 0.233E-01
RMM: 10 -0.160106043125E+04 -0.20806E-02 -0.16107E-03 2723 0.189E-02 0.313E-01
RMM: 11 -0.160105631531E+04 0.41159E-02 -0.93606E-04 2600 0.169E-02 0.137E-01
RMM: 12 -0.160105607590E+04 0.23941E-03 -0.30447E-04 2423 0.112E-02 0.687E-02
RMM: 13 -0.160105600669E+04 0.69206E-04 -0.88253E-05 2257 0.613E-03 0.308E-02
RMM: 14 -0.160105599555E+04 0.11147E-04 -0.31414E-05 1655 0.306E-03 0.219E-02
RMM: 15 -0.160105598694E+04 0.86024E-05 -0.94687E-06 1374 0.188E-03
1964 T= 1436. E= -.14732541E+04 F= -.16010560E+04 E0= -.16010287E+04 EK= 0.53269E+02 SP= 0.75E+02 SK= 0.36E-02
Information: wavefunction orthogonal band 1205 0.8885
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160135117288E+04 -0.29518E+00 -0.10793E+00 2421 0.707E-01 0.506E-01
RMM: 2 -0.160140327904E+04 -0.52106E-01 -0.33969E-01 2955 0.276E-01 0.884E-01
RMM: 3 -0.160155194431E+04 -0.14867E+00 -0.45430E-02 2602 0.119E-01 0.251E+00
RMM: 4 -0.160161284087E+04 -0.60897E-01 -0.26834E-02 2557 0.886E-02 0.275E+00
RMM: 5 -0.160139176204E+04 0.22108E+00 -0.10296E-02 2464 0.612E-02 0.640E-01
RMM: 6 -0.160138921577E+04 0.25463E-02 -0.61016E-03 2533 0.455E-02 0.360E-01
RMM: 7 -0.160139797518E+04 -0.87594E-02 -0.41709E-03 2613 0.306E-02 0.450E-01
RMM: 8 -0.160138666934E+04 0.11306E-01 -0.20615E-03 2510 0.247E-02 0.254E-01
RMM: 9 -0.160138988465E+04 -0.32153E-02 -0.17358E-03 2607 0.218E-02 0.340E-01
RMM: 10 -0.160138643370E+04 0.34509E-02 -0.11936E-03 2594 0.184E-02 0.176E-01
RMM: 11 -0.160138571468E+04 0.71902E-03 -0.53198E-04 2482 0.147E-02 0.125E-01
RMM: 12 -0.160138549303E+04 0.22166E-03 -0.22184E-04 2391 0.984E-03 0.683E-02
RMM: 13 -0.160138542311E+04 0.69914E-04 -0.69685E-05 2196 0.561E-03 0.309E-02
RMM: 14 -0.160138541091E+04 0.12200E-04 -0.24771E-05 1593 0.298E-03 0.192E-02
RMM: 15 -0.160138540886E+04 0.20489E-05 -0.91284E-06 1369 0.185E-03
1965 T= 1448. E= -.14732518E+04 F= -.16013854E+04 E0= -.16013607E+04 EK= 0.53724E+02 SP= 0.74E+02 SK= 0.85E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160191338253E+04 -0.52797E+00 -0.11309E+00 2425 0.717E-01 0.515E-01
RMM: 2 -0.160195993227E+04 -0.46550E-01 -0.36278E-01 2967 0.281E-01 0.606E-01
RMM: 3 -0.160221377422E+04 -0.25384E+00 -0.52501E-02 2613 0.124E-01 0.304E+00
RMM: 4 -0.160205326055E+04 0.16051E+00 -0.30509E-02 2495 0.958E-02 0.147E+00
RMM: 5 -0.160208967022E+04 -0.36410E-01 -0.16944E-02 2567 0.693E-02 0.243E+00
RMM: 6 -0.160196021947E+04 0.12945E+00 -0.99507E-03 2511 0.556E-02 0.631E-01
RMM: 7 -0.160195317604E+04 0.70434E-02 -0.51835E-03 2550 0.409E-02 0.283E-01
RMM: 8 -0.160196314282E+04 -0.99668E-02 -0.39269E-03 2585 0.308E-02 0.542E-01
RMM: 9 -0.160195106799E+04 0.12075E-01 -0.21609E-03 2536 0.256E-02 0.243E-01
RMM: 10 -0.160195047301E+04 0.59498E-03 -0.10190E-03 2480 0.205E-02 0.158E-01
RMM: 11 -0.160195062384E+04 -0.15082E-03 -0.65413E-04 2485 0.164E-02 0.155E-01
RMM: 12 -0.160195021710E+04 0.40673E-03 -0.31517E-04 2443 0.116E-02 0.879E-02
RMM: 13 -0.160195011467E+04 0.10243E-03 -0.10244E-04 2285 0.683E-03 0.374E-02
RMM: 14 -0.160195010151E+04 0.13166E-04 -0.38267E-05 1697 0.355E-03 0.206E-02
RMM: 15 -0.160195009608E+04 0.54299E-05 -0.11971E-05 1372 0.209E-03
1966 T= 1468. E= -.14732671E+04 F= -.16019501E+04 E0= -.16019293E+04 EK= 0.54445E+02 SP= 0.74E+02 SK= 0.13E-01
Information: wavefunction orthogonal band 1209 0.8908
Information: wavefunction orthogonal band 1210 0.8956
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160261064780E+04 -0.66055E+00 -0.11369E+00 2424 0.726E-01 0.518E-01
RMM: 2 -0.160269468301E+04 -0.84035E-01 -0.37149E-01 2959 0.283E-01 0.131E+00
RMM: 3 -0.160272896908E+04 -0.34286E-01 -0.45103E-02 2654 0.118E-01 0.185E+00
RMM: 4 -0.160275527540E+04 -0.26306E-01 -0.24533E-02 2553 0.848E-02 0.188E+00
RMM: 5 -0.160270115524E+04 0.54120E-01 -0.11578E-02 2490 0.599E-02 0.128E+00
RMM: 6 -0.160265556192E+04 0.45593E-01 -0.70849E-03 2523 0.466E-02 0.516E-01
RMM: 7 -0.160264957930E+04 0.59826E-02 -0.28201E-03 2480 0.324E-02 0.295E-01
RMM: 8 -0.160265979914E+04 -0.10220E-01 -0.29849E-03 2617 0.269E-02 0.483E-01
RMM: 9 -0.160264950140E+04 0.10298E-01 -0.20150E-03 2605 0.229E-02 0.225E-01
RMM: 10 -0.160264867580E+04 0.82560E-03 -0.10262E-03 2522 0.196E-02 0.181E-01
RMM: 11 -0.160264832816E+04 0.34764E-03 -0.56295E-04 2483 0.152E-02 0.123E-01
RMM: 12 -0.160264808866E+04 0.23950E-03 -0.21718E-04 2359 0.101E-02 0.616E-02
RMM: 13 -0.160264805243E+04 0.36225E-04 -0.65659E-05 2168 0.543E-03 0.364E-02
RMM: 14 -0.160264804131E+04 0.11117E-04 -0.23586E-05 1578 0.302E-03 0.197E-02
RMM: 15 -0.160264803856E+04 0.27549E-05 -0.93157E-06 1371 0.189E-03
1967 T= 1491. E= -.14732897E+04 F= -.16026480E+04 E0= -.16026297E+04 EK= 0.55323E+02 SP= 0.74E+02 SK= 0.16E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160319630305E+04 -0.54826E+00 -0.12111E+00 2422 0.750E-01 0.555E-01
RMM: 2 -0.160324070669E+04 -0.44404E-01 -0.39118E-01 2968 0.293E-01 0.586E-01
RMM: 3 -0.160370852757E+04 -0.46782E+00 -0.66095E-02 2595 0.139E-01 0.410E+00
RMM: 4 -0.160334690879E+04 0.36162E+00 -0.35618E-02 2493 0.106E-01 0.162E+00
RMM: 5 -0.160334738097E+04 -0.47218E-03 -0.17810E-02 2552 0.734E-02 0.204E+00
RMM: 6 -0.160323999637E+04 0.10738E+00 -0.74244E-03 2493 0.484E-02 0.536E-01
RMM: 7 -0.160323883745E+04 0.11589E-02 -0.46611E-03 2542 0.401E-02 0.343E-01
RMM: 8 -0.160323940113E+04 -0.56368E-03 -0.17562E-03 2492 0.245E-02 0.296E-01
RMM: 9 -0.160323998975E+04 -0.58862E-03 -0.14489E-03 2555 0.198E-02 0.305E-01
RMM: 10 -0.160323712755E+04 0.28622E-02 -0.11481E-03 2569 0.194E-02 0.185E-01
RMM: 11 -0.160323669675E+04 0.43080E-03 -0.61486E-04 2486 0.161E-02 0.116E-01
RMM: 12 -0.160323652889E+04 0.16786E-03 -0.24471E-04 2402 0.108E-02 0.740E-02
RMM: 13 -0.160323647399E+04 0.54907E-04 -0.81759E-05 2257 0.600E-03 0.386E-02
RMM: 14 -0.160323645896E+04 0.15030E-04 -0.31342E-05 1652 0.336E-03 0.238E-02
RMM: 15 -0.160323645797E+04 0.98924E-06 -0.13751E-05 1385 0.223E-03
1968 T= 1512. E= -.14733139E+04 F= -.16032365E+04 E0= -.16032199E+04 EK= 0.56101E+02 SP= 0.74E+02 SK= 0.16E-01
Information: wavefunction orthogonal band 1204 0.8896
Information: wavefunction orthogonal band 1205 0.8811
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160339905603E+04 -0.16260E+00 -0.13114E+00 2423 0.776E-01 0.607E-01
RMM: 2 -0.160348561822E+04 -0.86562E-01 -0.42077E-01 2960 0.304E-01 0.117E+00
RMM: 3 -0.160363184872E+04 -0.14623E+00 -0.59158E-02 2627 0.133E-01 0.270E+00
RMM: 4 -0.160363035228E+04 0.14964E-02 -0.48623E-02 2576 0.110E-01 0.181E+00
RMM: 5 -0.160377052569E+04 -0.14017E+00 -0.33458E-02 2554 0.914E-02 0.370E+00
RMM: 6 -0.160344793849E+04 0.32259E+00 -0.16054E-02 2517 0.718E-02 0.542E-01
RMM: 7 -0.160344483798E+04 0.31005E-02 -0.78697E-03 2542 0.511E-02 0.327E-01
RMM: 8 -0.160345628676E+04 -0.11449E-01 -0.45028E-03 2543 0.346E-02 0.591E-01
RMM: 9 -0.160344275300E+04 0.13534E-01 -0.20465E-03 2481 0.264E-02 0.207E-01
RMM: 10 -0.160344291538E+04 -0.16238E-03 -0.11371E-03 2493 0.206E-02 0.197E-01
RMM: 11 -0.160344275426E+04 0.16112E-03 -0.60985E-04 2465 0.162E-02 0.155E-01
RMM: 12 -0.160344239898E+04 0.35528E-03 -0.31967E-04 2439 0.117E-02 0.717E-02
RMM: 13 -0.160344233438E+04 0.64605E-04 -0.11249E-04 2326 0.685E-03 0.434E-02
RMM: 14 -0.160344231006E+04 0.24317E-04 -0.55532E-05 1889 0.402E-03 0.336E-02
RMM: 15 -0.160344228429E+04 0.25774E-04 -0.21260E-05 1516 0.269E-03 0.180E-02
RMM: 16 -0.160344227962E+04 0.46675E-05 -0.85910E-06 1372 0.184E-03
1969 T= 1523. E= -.14733195E+04 F= -.16034423E+04 E0= -.16034292E+04 EK= 0.56507E+02 SP= 0.74E+02 SK= 0.13E-01
Information: wavefunction orthogonal band 1207 0.8679
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160315240410E+04 0.28988E+00 -0.13943E+00 2421 0.795E-01 0.592E-01
RMM: 2 -0.160321216841E+04 -0.59764E-01 -0.45974E-01 2970 0.315E-01 0.746E-01
RMM: 3 -0.160359572648E+04 -0.38356E+00 -0.63552E-02 2610 0.139E-01 0.394E+00
RMM: 4 -0.160324999771E+04 0.34573E+00 -0.28907E-02 2472 0.102E-01 0.107E+00
RMM: 5 -0.160328772033E+04 -0.37723E-01 -0.13957E-02 2543 0.663E-02 0.177E+00
RMM: 6 -0.160321437969E+04 0.73341E-01 -0.94458E-03 2531 0.513E-02 0.794E-01
RMM: 7 -0.160320441971E+04 0.99600E-02 -0.41978E-03 2494 0.400E-02 0.364E-01
RMM: 8 -0.160321306439E+04 -0.86447E-02 -0.37901E-03 2589 0.303E-02 0.563E-01
RMM: 9 -0.160320134391E+04 0.11720E-01 -0.25255E-03 2584 0.265E-02 0.238E-01
RMM: 10 -0.160320018252E+04 0.11614E-02 -0.10569E-03 2495 0.198E-02 0.173E-01
RMM: 11 -0.160320009893E+04 0.83591E-04 -0.64119E-04 2489 0.164E-02 0.169E-01
RMM: 12 -0.160319975822E+04 0.34071E-03 -0.31208E-04 2429 0.119E-02 0.726E-02
RMM: 13 -0.160319968251E+04 0.75710E-04 -0.94554E-05 2302 0.662E-03 0.436E-02
RMM: 14 -0.160319966426E+04 0.18249E-04 -0.35024E-05 1682 0.370E-03 0.243E-02
RMM: 15 -0.160319966365E+04 0.61216E-06 -0.13899E-05 1382 0.228E-03
1970 T= 1522. E= -.14733181E+04 F= -.16031997E+04 E0= -.16031915E+04 EK= 0.56450E+02 SP= 0.73E+02 SK= 0.11E-01
Information: wavefunction orthogonal band 1210 0.8779
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160262119521E+04 0.57847E+00 -0.14171E+00 2422 0.809E-01 0.547E-01
RMM: 2 -0.160268751242E+04 -0.66317E-01 -0.45400E-01 2954 0.319E-01 0.730E-01
RMM: 3 -0.160290391028E+04 -0.21640E+00 -0.63193E-02 2634 0.137E-01 0.288E+00
RMM: 4 -0.160277627299E+04 0.12764E+00 -0.36221E-02 2490 0.106E-01 0.165E+00
RMM: 5 -0.160269030367E+04 0.85969E-01 -0.12907E-02 2463 0.711E-02 0.987E-01
RMM: 6 -0.160269732098E+04 -0.70173E-02 -0.68362E-03 2621 0.406E-02 0.105E+00
RMM: 7 -0.160267137727E+04 0.25944E-01 -0.38771E-03 2507 0.351E-02 0.308E-01
RMM: 8 -0.160267976721E+04 -0.83899E-02 -0.35559E-03 2604 0.303E-02 0.563E-01
RMM: 9 -0.160266938663E+04 0.10381E-01 -0.20811E-03 2548 0.253E-02 0.192E-01
RMM: 10 -0.160266925180E+04 0.13483E-03 -0.10647E-03 2496 0.202E-02 0.184E-01
RMM: 11 -0.160266886483E+04 0.38697E-03 -0.63419E-04 2494 0.158E-02 0.121E-01
RMM: 12 -0.160266857014E+04 0.29469E-03 -0.25001E-04 2415 0.104E-02 0.637E-02
RMM: 13 -0.160266850061E+04 0.69531E-04 -0.78732E-05 2223 0.586E-03 0.301E-02
RMM: 14 -0.160266849591E+04 0.46943E-05 -0.28988E-05 1627 0.313E-03
1971 T= 1512. E= -.14733040E+04 F= -.16026685E+04 E0= -.16026657E+04 EK= 0.56096E+02 SP= 0.73E+02 SK= 0.89E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160207972429E+04 0.58878E+00 -0.14221E+00 2424 0.810E-01 0.520E-01
RMM: 2 -0.160213995605E+04 -0.60232E-01 -0.44858E-01 2954 0.321E-01 0.714E-01
RMM: 3 -0.160233369858E+04 -0.19374E+00 -0.60428E-02 2639 0.135E-01 0.277E+00
RMM: 4 -0.160223915907E+04 0.94540E-01 -0.29325E-02 2478 0.987E-02 0.165E+00
RMM: 5 -0.160223204200E+04 0.71171E-02 -0.15036E-02 2532 0.675E-02 0.215E+00
RMM: 6 -0.160213011392E+04 0.10193E+00 -0.80164E-03 2498 0.516E-02 0.415E-01
RMM: 7 -0.160213778110E+04 -0.76672E-02 -0.51821E-03 2583 0.379E-02 0.475E-01
RMM: 8 -0.160213146933E+04 0.63118E-02 -0.31442E-03 2537 0.295E-02 0.410E-01
RMM: 9 -0.160212747096E+04 0.39984E-02 -0.16360E-03 2500 0.244E-02 0.225E-01
RMM: 10 -0.160212710774E+04 0.36322E-03 -0.97570E-04 2482 0.202E-02 0.157E-01
RMM: 11 -0.160212708979E+04 0.17949E-04 -0.58212E-04 2465 0.157E-02 0.141E-01
RMM: 12 -0.160212682543E+04 0.26436E-03 -0.23969E-04 2394 0.106E-02 0.751E-02
RMM: 13 -0.160212674091E+04 0.84522E-04 -0.82858E-05 2246 0.577E-03 0.378E-02
RMM: 14 -0.160212672738E+04 0.13527E-04 -0.30418E-05 1649 0.333E-03 0.243E-02
RMM: 15 -0.160212672256E+04 0.48224E-05 -0.11488E-05 1374 0.213E-03
1972 T= 1502. E= -.14732850E+04 F= -.16021267E+04 E0= -.16021288E+04 EK= 0.55724E+02 SP= 0.73E+02 SK= 0.81E-02
Information: wavefunction orthogonal band 1207 0.8954
Information: wavefunction orthogonal band 1209 0.8605
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160176573316E+04 0.36099E+00 -0.14463E+00 2424 0.813E-01 0.541E-01
RMM: 2 -0.160183964119E+04 -0.73908E-01 -0.45658E-01 2950 0.323E-01 0.122E+00
RMM: 3 -0.160192321508E+04 -0.83574E-01 -0.58005E-02 2623 0.135E-01 0.210E+00
RMM: 4 -0.160195391561E+04 -0.30701E-01 -0.27907E-02 2599 0.888E-02 0.222E+00
RMM: 5 -0.160185415634E+04 0.99759E-01 -0.11352E-02 2480 0.617E-02 0.103E+00
RMM: 6 -0.160182409232E+04 0.30064E-01 -0.73628E-03 2556 0.458E-02 0.501E-01
RMM: 7 -0.160181655287E+04 0.75395E-02 -0.40595E-03 2511 0.363E-02 0.371E-01
RMM: 8 -0.160182297981E+04 -0.64269E-02 -0.30979E-03 2568 0.296E-02 0.491E-01
RMM: 9 -0.160181517546E+04 0.78044E-02 -0.22216E-03 2562 0.253E-02 0.255E-01
RMM: 10 -0.160181386099E+04 0.13145E-02 -0.12052E-03 2497 0.218E-02 0.182E-01
RMM: 11 -0.160181363576E+04 0.22523E-03 -0.59425E-04 2461 0.161E-02 0.133E-01
RMM: 12 -0.160181335624E+04 0.27951E-03 -0.23045E-04 2373 0.103E-02 0.659E-02
RMM: 13 -0.160181329717E+04 0.59071E-04 -0.70795E-05 2224 0.573E-03 0.274E-02
RMM: 14 -0.160181328997E+04 0.72074E-05 -0.24472E-05 1572 0.297E-03
1973 T= 1498. E= -.14732752E+04 F= -.16018133E+04 E0= -.16018187E+04 EK= 0.55569E+02 SP= 0.73E+02 SK= 0.81E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160182771541E+04 -0.14418E-01 -0.15077E+00 2427 0.824E-01 0.547E-01
RMM: 2 -0.160201865092E+04 -0.19094E+00 -0.49856E-01 2941 0.331E-01 0.205E+00
RMM: 3 -0.160191893462E+04 0.99716E-01 -0.61675E-02 2611 0.140E-01 0.143E+00
RMM: 4 -0.160208740433E+04 -0.16847E+00 -0.45395E-02 2616 0.106E-01 0.209E+00
RMM: 5 -0.160207861886E+04 0.87855E-02 -0.24899E-02 2507 0.829E-02 0.288E+00
RMM: 6 -0.160188133802E+04 0.19728E+00 -0.13145E-02 2504 0.680E-02 0.427E-01
RMM: 7 -0.160188693208E+04 -0.55941E-02 -0.62729E-03 2548 0.443E-02 0.475E-01
RMM: 8 -0.160188259555E+04 0.43365E-02 -0.35574E-03 2536 0.310E-02 0.414E-01
RMM: 9 -0.160187916601E+04 0.34295E-02 -0.16724E-03 2476 0.249E-02 0.214E-01
RMM: 10 -0.160187831789E+04 0.84811E-03 -0.93700E-04 2461 0.197E-02 0.121E-01
RMM: 11 -0.160187825252E+04 0.65375E-04 -0.44926E-04 2422 0.143E-02 0.984E-02
RMM: 12 -0.160187811830E+04 0.13422E-03 -0.19661E-04 2380 0.938E-03 0.636E-02
RMM: 13 -0.160187808337E+04 0.34929E-04 -0.80543E-05 2237 0.542E-03 0.378E-02
RMM: 14 -0.160187806160E+04 0.21774E-04 -0.29385E-05 1635 0.325E-03 0.208E-02
RMM: 15 -0.160187805846E+04 0.31341E-05 -0.11839E-05 1375 0.210E-03
1974 T= 1504. E= -.14732773E+04 F= -.16018781E+04 E0= -.16018836E+04 EK= 0.55783E+02 SP= 0.73E+02 SK= 0.81E-02
Information: wavefunction orthogonal band 1205 0.8868
Information: wavefunction orthogonal band 1206 0.8960
Information: wavefunction orthogonal band 1210 0.8801
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160226773688E+04 -0.38968E+00 -0.13744E+00 2424 0.800E-01 0.563E-01
RMM: 2 -0.160264178126E+04 -0.37404E+00 -0.44982E-01 2926 0.321E-01 0.343E+00
RMM: 3 -0.160232816125E+04 0.31362E+00 -0.66139E-02 2547 0.147E-01 0.991E-01
RMM: 4 -0.160251476753E+04 -0.18661E+00 -0.42473E-02 2639 0.104E-01 0.207E+00
RMM: 5 -0.160239432339E+04 0.12044E+00 -0.17676E-02 2483 0.718E-02 0.194E+00
RMM: 6 -0.160231407833E+04 0.80245E-01 -0.99091E-03 2516 0.571E-02 0.385E-01
RMM: 7 -0.160231984159E+04 -0.57633E-02 -0.45560E-03 2538 0.383E-02 0.452E-01
RMM: 8 -0.160231646734E+04 0.33743E-02 -0.32643E-03 2562 0.293E-02 0.430E-01
RMM: 9 -0.160231211842E+04 0.43489E-02 -0.14954E-03 2474 0.241E-02 0.189E-01
RMM: 10 -0.160231184429E+04 0.27413E-03 -0.90657E-04 2490 0.190E-02 0.158E-01
RMM: 11 -0.160231159823E+04 0.24606E-03 -0.41718E-04 2425 0.139E-02 0.716E-02
RMM: 12 -0.160231155661E+04 0.41616E-04 -0.15839E-04 2337 0.822E-03 0.539E-02
RMM: 13 -0.160231152614E+04 0.30468E-04 -0.66260E-05 2035 0.480E-03 0.299E-02
RMM: 14 -0.160231152139E+04 0.47482E-05 -0.22893E-05 1555 0.278E-03
1975 T= 1519. E= -.14732968E+04 F= -.16023115E+04 E0= -.16023110E+04 EK= 0.56345E+02 SP= 0.73E+02 SK= 0.70E-02
Information: wavefunction orthogonal band 1204 0.8854
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160283347184E+04 -0.52195E+00 -0.13189E+00 2423 0.792E-01 0.586E-01
RMM: 2 -0.160296852918E+04 -0.13506E+00 -0.39446E-01 2929 0.310E-01 0.201E+00
RMM: 3 -0.160293798858E+04 0.30541E-01 -0.54251E-02 2596 0.132E-01 0.164E+00
RMM: 4 -0.160294153838E+04 -0.35498E-02 -0.27580E-02 2571 0.926E-02 0.192E+00
RMM: 5 -0.160294287989E+04 -0.13415E-02 -0.13817E-02 2495 0.661E-02 0.148E+00
RMM: 6 -0.160289138666E+04 0.51493E-01 -0.77036E-03 2517 0.481E-02 0.595E-01
RMM: 7 -0.160287488067E+04 0.16506E-01 -0.31912E-03 2465 0.347E-02 0.295E-01
RMM: 8 -0.160288384019E+04 -0.89595E-02 -0.31160E-03 2575 0.290E-02 0.513E-01
RMM: 9 -0.160287414869E+04 0.96915E-02 -0.20462E-03 2554 0.244E-02 0.239E-01
RMM: 10 -0.160287339690E+04 0.75179E-03 -0.94184E-04 2457 0.200E-02 0.124E-01
RMM: 11 -0.160287361165E+04 -0.21475E-03 -0.53924E-04 2473 0.145E-02 0.128E-01
RMM: 12 -0.160287322909E+04 0.38256E-03 -0.21645E-04 2395 0.968E-03 0.539E-02
RMM: 13 -0.160287316231E+04 0.66774E-04 -0.72169E-05 2141 0.548E-03 0.334E-02
RMM: 14 -0.160287314544E+04 0.16871E-04 -0.25924E-05 1589 0.309E-03 0.184E-02
RMM: 15 -0.160287314525E+04 0.18823E-06 -0.95959E-06 1374 0.188E-03
1976 T= 1537. E= -.14733279E+04 F= -.16028731E+04 E0= -.16028611E+04 EK= 0.57007E+02 SP= 0.73E+02 SK= 0.47E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160320392955E+04 -0.33078E+00 -0.14251E+00 2423 0.814E-01 0.620E-01
RMM: 2 -0.160330281488E+04 -0.98885E-01 -0.42904E-01 2923 0.319E-01 0.141E+00
RMM: 3 -0.160343756223E+04 -0.13475E+00 -0.63157E-02 2617 0.139E-01 0.275E+00
RMM: 4 -0.160343210195E+04 0.54603E-02 -0.51881E-02 2559 0.115E-01 0.190E+00
RMM: 5 -0.160359997583E+04 -0.16787E+00 -0.35023E-02 2541 0.951E-02 0.396E+00
RMM: 6 -0.160325582202E+04 0.34415E+00 -0.17293E-02 2515 0.753E-02 0.684E-01
RMM: 7 -0.160324943315E+04 0.63889E-02 -0.77932E-03 2528 0.538E-02 0.309E-01
RMM: 8 -0.160324964037E+04 -0.20722E-03 -0.26637E-03 2518 0.306E-02 0.266E-01
RMM: 9 -0.160325358107E+04 -0.39407E-02 -0.19798E-03 2526 0.239E-02 0.381E-01
RMM: 10 -0.160324906668E+04 0.45144E-02 -0.12448E-03 2529 0.195E-02 0.211E-01
RMM: 11 -0.160324849957E+04 0.56711E-03 -0.69884E-04 2483 0.171E-02 0.170E-01
RMM: 12 -0.160324817936E+04 0.32021E-03 -0.32872E-04 2438 0.121E-02 0.813E-02
RMM: 13 -0.160324811629E+04 0.63068E-04 -0.12712E-04 2310 0.761E-03 0.476E-02
RMM: 14 -0.160324811082E+04 0.54649E-05 -0.43727E-05 1833 0.431E-03
1977 T= 1549. E= -.14733425E+04 F= -.16032481E+04 E0= -.16032222E+04 EK= 0.57467E+02 SP= 0.72E+02 SK= 0.20E-02
Information: wavefunction orthogonal band 1205 0.8834
Information: wavefunction orthogonal band 1210 0.8957
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160321980960E+04 0.28307E-01 -0.14635E+00 2422 0.826E-01 0.606E-01
RMM: 2 -0.160327102620E+04 -0.51217E-01 -0.45238E-01 2938 0.324E-01 0.563E-01
RMM: 3 -0.160388490890E+04 -0.61388E+00 -0.83833E-02 2547 0.159E-01 0.495E+00
RMM: 4 -0.160337427361E+04 0.51064E+00 -0.45866E-02 2483 0.121E-01 0.201E+00
RMM: 5 -0.160342660309E+04 -0.52329E-01 -0.23479E-02 2509 0.896E-02 0.236E+00
RMM: 6 -0.160329944859E+04 0.12715E+00 -0.12165E-02 2549 0.589E-02 0.985E-01
RMM: 7 -0.160326841420E+04 0.31034E-01 -0.71138E-03 2509 0.502E-02 0.351E-01
RMM: 8 -0.160328369772E+04 -0.15284E-01 -0.46466E-03 2569 0.345E-02 0.581E-01
RMM: 9 -0.160326744107E+04 0.16257E-01 -0.23680E-03 2516 0.260E-02 0.254E-01
RMM: 10 -0.160326648823E+04 0.95284E-03 -0.10442E-03 2474 0.204E-02 0.162E-01
RMM: 11 -0.160326662063E+04 -0.13240E-03 -0.79500E-04 2513 0.174E-02 0.194E-01
RMM: 12 -0.160326629079E+04 0.32984E-03 -0.40302E-04 2463 0.134E-02 0.965E-02
RMM: 13 -0.160326617751E+04 0.11328E-03 -0.14756E-04 2315 0.817E-03 0.437E-02
RMM: 14 -0.160326617305E+04 0.44525E-05 -0.60016E-05 1982 0.461E-03
1978 T= 1551. E= -.14733501E+04 F= -.16032662E+04 E0= -.16032292E+04 EK= 0.57530E+02 SP= 0.72E+02 SK= 0.29E-03
Information: wavefunction orthogonal band 1208 0.8900
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160284568256E+04 0.42049E+00 -0.14378E+00 2423 0.824E-01 0.590E-01
RMM: 2 -0.160301750038E+04 -0.17182E+00 -0.44023E-01 2921 0.325E-01 0.201E+00
RMM: 3 -0.160295640953E+04 0.61091E-01 -0.58000E-02 2623 0.136E-01 0.179E+00
RMM: 4 -0.160308026120E+04 -0.12385E+00 -0.47919E-02 2591 0.109E-01 0.190E+00
RMM: 5 -0.160318479436E+04 -0.10453E+00 -0.32363E-02 2543 0.908E-02 0.354E+00
RMM: 6 -0.160289816272E+04 0.28663E+00 -0.17237E-02 2512 0.770E-02 0.672E-01
RMM: 7 -0.160289543734E+04 0.27254E-02 -0.74048E-03 2510 0.516E-02 0.386E-01
RMM: 8 -0.160290107131E+04 -0.56340E-02 -0.52753E-03 2587 0.346E-02 0.553E-01
RMM: 9 -0.160289067968E+04 0.10392E-01 -0.19467E-03 2466 0.259E-02 0.214E-01
RMM: 10 -0.160289034104E+04 0.33864E-03 -0.12138E-03 2490 0.218E-02 0.163E-01
RMM: 11 -0.160289035717E+04 -0.16131E-04 -0.70789E-04 2488 0.169E-02 0.176E-01
RMM: 12 -0.160288996729E+04 0.38988E-03 -0.30370E-04 2423 0.117E-02 0.719E-02
RMM: 13 -0.160288990960E+04 0.57692E-04 -0.11241E-04 2311 0.686E-03 0.398E-02
RMM: 14 -0.160288988781E+04 0.21789E-04 -0.52442E-05 1843 0.415E-03 0.268E-02
RMM: 15 -0.160288988359E+04 0.42222E-05 -0.19014E-05 1480 0.266E-03
1979 T= 1541. E= -.14733466E+04 F= -.16028899E+04 E0= -.16028471E+04 EK= 0.57163E+02 SP= 0.72E+02 SK= 0.69E-04
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160218046235E+04 0.70943E+00 -0.14316E+00 2421 0.826E-01 0.552E-01
RMM: 2 -0.160235559351E+04 -0.17513E+00 -0.43546E-01 2921 0.327E-01 0.221E+00
RMM: 3 -0.160227238714E+04 0.83206E-01 -0.57205E-02 2629 0.136E-01 0.150E+00
RMM: 4 -0.160229544340E+04 -0.23056E-01 -0.32036E-02 2583 0.965E-02 0.138E+00
RMM: 5 -0.160222905586E+04 0.66388E-01 -0.11985E-02 2448 0.656E-02 0.641E-01
RMM: 6 -0.160224508613E+04 -0.16030E-01 -0.55012E-03 2593 0.401E-02 0.986E-01
RMM: 7 -0.160223274978E+04 0.12336E-01 -0.28215E-03 2494 0.280E-02 0.521E-01
RMM: 8 -0.160223732242E+04 -0.45726E-02 -0.34134E-03 2670 0.290E-02 0.524E-01
RMM: 9 -0.160222571605E+04 0.11606E-01 -0.22437E-03 2625 0.256E-02 0.238E-01
RMM: 10 -0.160222492609E+04 0.78995E-03 -0.11589E-03 2505 0.216E-02 0.168E-01
RMM: 11 -0.160222474317E+04 0.18293E-03 -0.58612E-04 2457 0.160E-02 0.910E-02
RMM: 12 -0.160222464321E+04 0.99953E-04 -0.21657E-04 2410 0.948E-03 0.705E-02
RMM: 13 -0.160222450720E+04 0.13601E-03 -0.70880E-05 2198 0.553E-03 0.323E-02
RMM: 14 -0.160222449464E+04 0.12561E-04 -0.28271E-05 1622 0.323E-03 0.220E-02
RMM: 15 -0.160222449015E+04 0.44858E-05 -0.98652E-06 1375 0.200E-03
1980 T= 1523. E= -.14733283E+04 F= -.16022245E+04 E0= -.16021806E+04 EK= 0.56483E+02 SP= 0.72E+02 SK= 0.67E-03
Information: wavefunction orthogonal band 1209 0.8984
Information: wavefunction orthogonal band 1210 0.8624
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160142743742E+04 0.79706E+00 -0.14384E+00 2421 0.834E-01 0.546E-01
RMM: 2 -0.160157201530E+04 -0.14458E+00 -0.42011E-01 2919 0.328E-01 0.195E+00
RMM: 3 -0.160152257777E+04 0.49438E-01 -0.56179E-02 2661 0.134E-01 0.155E+00
RMM: 4 -0.160156528543E+04 -0.42708E-01 -0.31755E-02 2533 0.988E-02 0.198E+00
RMM: 5 -0.160160407759E+04 -0.38792E-01 -0.17742E-02 2517 0.742E-02 0.210E+00
RMM: 6 -0.160148090192E+04 0.12318E+00 -0.87930E-03 2491 0.549E-02 0.639E-01
RMM: 7 -0.160147163108E+04 0.92708E-02 -0.36276E-03 2474 0.398E-02 0.300E-01
RMM: 8 -0.160148888909E+04 -0.17258E-01 -0.40118E-03 2616 0.302E-02 0.593E-01
RMM: 9 -0.160147149496E+04 0.17394E-01 -0.25084E-03 2588 0.260E-02 0.211E-01
RMM: 10 -0.160147147567E+04 0.19291E-04 -0.13381E-03 2545 0.210E-02 0.168E-01
RMM: 11 -0.160147081828E+04 0.65739E-03 -0.67122E-04 2485 0.161E-02 0.137E-01
RMM: 12 -0.160147048326E+04 0.33502E-03 -0.26819E-04 2395 0.110E-02 0.627E-02
RMM: 13 -0.160147042040E+04 0.62855E-04 -0.80988E-05 2259 0.613E-03 0.352E-02
RMM: 14 -0.160147041169E+04 0.87071E-05 -0.30906E-05 1649 0.330E-03
1981 T= 1502. E= -.14733003E+04 F= -.16014704E+04 E0= -.16014288E+04 EK= 0.55703E+02 SP= 0.72E+02 SK= 0.11E-02
Information: wavefunction orthogonal band 1204 0.8932
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160090838572E+04 0.56203E+00 -0.14671E+00 2420 0.839E-01 0.545E-01
RMM: 2 -0.160095290159E+04 -0.44516E-01 -0.42713E-01 2932 0.328E-01 0.479E-01
RMM: 3 -0.160156345993E+04 -0.61056E+00 -0.73972E-02 2603 0.149E-01 0.464E+00
RMM: 4 -0.160099322935E+04 0.57023E+00 -0.32935E-02 2466 0.109E-01 0.113E+00
RMM: 5 -0.160102492681E+04 -0.31697E-01 -0.17522E-02 2563 0.732E-02 0.138E+00
RMM: 6 -0.160097321812E+04 0.51709E-01 -0.73533E-03 2508 0.470E-02 0.117E+00
RMM: 7 -0.160095471017E+04 0.18508E-01 -0.45573E-03 2508 0.411E-02 0.337E-01
RMM: 8 -0.160096195091E+04 -0.72407E-02 -0.31815E-03 2567 0.301E-02 0.443E-01
RMM: 9 -0.160095494144E+04 0.70095E-02 -0.21342E-03 2578 0.234E-02 0.260E-01
RMM: 10 -0.160095327571E+04 0.16657E-02 -0.11168E-03 2499 0.209E-02 0.164E-01
RMM: 11 -0.160095360661E+04 -0.33091E-03 -0.80095E-04 2525 0.172E-02 0.162E-01
RMM: 12 -0.160095308121E+04 0.52540E-03 -0.38872E-04 2463 0.127E-02 0.795E-02
RMM: 13 -0.160095286326E+04 0.21795E-03 -0.11158E-04 2320 0.706E-03 0.390E-02
RMM: 14 -0.160095284706E+04 0.16202E-04 -0.41147E-05 1756 0.389E-03 0.256E-02
RMM: 15 -0.160095283899E+04 0.80674E-05 -0.14420E-05 1393 0.242E-03
1982 T= 1487. E= -.14732851E+04 F= -.16009528E+04 E0= -.16009169E+04 EK= 0.55147E+02 SP= 0.73E+02 SK= 0.85E-03
Information: wavefunction orthogonal band 1205 0.8939
Information: wavefunction orthogonal band 1207 0.8994
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160092968743E+04 0.23160E-01 -0.14226E+00 2420 0.828E-01 0.558E-01
RMM: 2 -0.160098406980E+04 -0.54382E-01 -0.40694E-01 2941 0.321E-01 0.699E-01
RMM: 3 -0.160135162917E+04 -0.36756E+00 -0.66362E-02 2617 0.140E-01 0.379E+00
RMM: 4 -0.160107479689E+04 0.27683E+00 -0.39388E-02 2492 0.111E-01 0.202E+00
RMM: 5 -0.160097801845E+04 0.96778E-01 -0.14973E-02 2444 0.790E-02 0.600E-01
RMM: 6 -0.160098559412E+04 -0.75757E-02 -0.71890E-03 2590 0.461E-02 0.770E-01
RMM: 7 -0.160098960290E+04 -0.40088E-02 -0.35174E-03 2513 0.303E-02 0.786E-01
RMM: 8 -0.160098434546E+04 0.52574E-02 -0.41993E-03 2675 0.330E-02 0.522E-01
RMM: 9 -0.160097322640E+04 0.11119E-01 -0.23763E-03 2584 0.265E-02 0.267E-01
RMM: 10 -0.160097200623E+04 0.12202E-02 -0.11475E-03 2490 0.215E-02 0.150E-01
RMM: 11 -0.160097222367E+04 -0.21744E-03 -0.64299E-04 2494 0.162E-02 0.124E-01
RMM: 12 -0.160097194803E+04 0.27564E-03 -0.30334E-04 2467 0.108E-02 0.859E-02
RMM: 13 -0.160097174229E+04 0.20574E-03 -0.10153E-04 2308 0.679E-03 0.316E-02
RMM: 14 -0.160097172722E+04 0.15069E-04 -0.35742E-05 1717 0.375E-03 0.251E-02
RMM: 15 -0.160097171929E+04 0.79332E-05 -0.14734E-05 1403 0.238E-03
1983 T= 1486. E= -.14732751E+04 F= -.16009717E+04 E0= -.16009439E+04 EK= 0.55134E+02 SP= 0.73E+02 SK= 0.47E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160156350552E+04 -0.59178E+00 -0.13309E+00 2420 0.801E-01 0.584E-01
RMM: 2 -0.160160793103E+04 -0.44426E-01 -0.38343E-01 2952 0.309E-01 0.616E-01
RMM: 3 -0.160215392727E+04 -0.54600E+00 -0.73474E-02 2593 0.146E-01 0.461E+00
RMM: 4 -0.160165095359E+04 0.50297E+00 -0.31632E-02 2453 0.108E-01 0.118E+00
RMM: 5 -0.160170196632E+04 -0.51013E-01 -0.17089E-02 2576 0.711E-02 0.208E+00
RMM: 6 -0.160161969120E+04 0.82275E-01 -0.10130E-02 2509 0.569E-02 0.721E-01
RMM: 7 -0.160160524283E+04 0.14448E-01 -0.41245E-03 2468 0.403E-02 0.353E-01
RMM: 8 -0.160160579371E+04 -0.55088E-03 -0.22647E-03 2521 0.278E-02 0.281E-01
RMM: 9 -0.160160749329E+04 -0.16996E-02 -0.19667E-03 2590 0.222E-02 0.354E-01
RMM: 10 -0.160160397344E+04 0.35198E-02 -0.11061E-03 2552 0.187E-02 0.187E-01
RMM: 11 -0.160160393333E+04 0.40111E-04 -0.79749E-04 2571 0.163E-02 0.154E-01
RMM: 12 -0.160160338065E+04 0.55268E-03 -0.39409E-04 2501 0.120E-02 0.911E-02
RMM: 13 -0.160160317706E+04 0.20359E-03 -0.11980E-04 2327 0.699E-03 0.423E-02
RMM: 14 -0.160160314168E+04 0.35385E-04 -0.41169E-05 1744 0.406E-03 0.268E-02
RMM: 15 -0.160160313084E+04 0.10839E-04 -0.20657E-05 1498 0.263E-03 0.178E-02
RMM: 16 -0.160160312937E+04 0.14701E-05 -0.90913E-06 1374 0.180E-03
1984 T= 1502. E= -.14733025E+04 F= -.16016031E+04 E0= -.16015842E+04 EK= 0.55708E+02 SP= 0.73E+02 SK= 0.33E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160243437630E+04 -0.83125E+00 -0.13467E+00 2421 0.789E-01 0.584E-01
RMM: 2 -0.160251012946E+04 -0.75753E-01 -0.40865E-01 2967 0.312E-01 0.116E+00
RMM: 3 -0.160266188190E+04 -0.15175E+00 -0.57467E-02 2600 0.134E-01 0.271E+00
RMM: 4 -0.160254027164E+04 0.12161E+00 -0.31247E-02 2505 0.101E-01 0.128E+00
RMM: 5 -0.160249674100E+04 0.43531E-01 -0.11961E-02 2495 0.657E-02 0.737E-01
RMM: 6 -0.160251783354E+04 -0.21093E-01 -0.65170E-03 2558 0.411E-02 0.141E+00
RMM: 7 -0.160247859080E+04 0.39243E-01 -0.40470E-03 2510 0.371E-02 0.318E-01
RMM: 8 -0.160248846329E+04 -0.98725E-02 -0.33962E-03 2592 0.297E-02 0.510E-01
RMM: 9 -0.160247747139E+04 0.10992E-01 -0.18313E-03 2540 0.240E-02 0.234E-01
RMM: 10 -0.160247727627E+04 0.19512E-03 -0.10863E-03 2523 0.203E-02 0.160E-01
RMM: 11 -0.160247726132E+04 0.14951E-04 -0.57064E-04 2462 0.158E-02 0.108E-01
RMM: 12 -0.160247703985E+04 0.22147E-03 -0.26331E-04 2444 0.104E-02 0.754E-02
RMM: 13 -0.160247690421E+04 0.13564E-03 -0.87785E-05 2298 0.631E-03 0.439E-02
RMM: 14 -0.160247687736E+04 0.26848E-04 -0.33269E-05 1670 0.365E-03 0.231E-02
RMM: 15 -0.160247687422E+04 0.31399E-05 -0.13886E-05 1380 0.234E-03
1985 T= 1523. E= -.14733411E+04 F= -.16024769E+04 E0= -.16024655E+04 EK= 0.56512E+02 SP= 0.73E+02 SK= 0.63E-03
Information: wavefunction orthogonal band 1204 0.8892
Information: wavefunction orthogonal band 1207 0.8987
Information: wavefunction orthogonal band 1208 0.8909
Information: wavefunction orthogonal band 1209 0.8842
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160300273497E+04 -0.52586E+00 -0.13416E+00 2421 0.792E-01 0.601E-01
RMM: 2 -0.160305207336E+04 -0.49338E-01 -0.39358E-01 2940 0.311E-01 0.717E-01
RMM: 3 -0.160349649744E+04 -0.44442E+00 -0.68587E-02 2584 0.144E-01 0.415E+00
RMM: 4 -0.160309253620E+04 0.40396E+00 -0.28680E-02 2465 0.103E-01 0.102E+00
RMM: 5 -0.160309414894E+04 -0.16127E-02 -0.12913E-02 2593 0.637E-02 0.157E+00
RMM: 6 -0.160305400557E+04 0.40143E-01 -0.73574E-03 2497 0.484E-02 0.562E-01
RMM: 7 -0.160304598422E+04 0.80213E-02 -0.36402E-03 2506 0.352E-02 0.361E-01
RMM: 8 -0.160304626580E+04 -0.28159E-03 -0.17617E-03 2473 0.252E-02 0.251E-01
RMM: 9 -0.160304872021E+04 -0.24544E-02 -0.18120E-03 2612 0.208E-02 0.350E-01
RMM: 10 -0.160304425700E+04 0.44632E-02 -0.12493E-03 2580 0.195E-02 0.210E-01
RMM: 11 -0.160304399839E+04 0.25861E-03 -0.71431E-04 2519 0.169E-02 0.121E-01
RMM: 12 -0.160304381225E+04 0.18614E-03 -0.28050E-04 2425 0.112E-02 0.737E-02
RMM: 13 -0.160304373934E+04 0.72915E-04 -0.97451E-05 2306 0.644E-03 0.468E-02
RMM: 14 -0.160304370463E+04 0.34706E-04 -0.33828E-05 1692 0.364E-03 0.288E-02
RMM: 15 -0.160304369622E+04 0.84056E-05 -0.13633E-05 1378 0.237E-03
1986 T= 1536. E= -.14733690E+04 F= -.16030437E+04 E0= -.16030369E+04 EK= 0.56998E+02 SP= 0.73E+02 SK= 0.17E-02
Information: wavefunction orthogonal band 1210 0.8928
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160294051213E+04 0.10319E+00 -0.13558E+00 2420 0.808E-01 0.575E-01
RMM: 2 -0.160301660654E+04 -0.76094E-01 -0.37177E-01 2917 0.314E-01 0.112E+00
RMM: 3 -0.160315367733E+04 -0.13707E+00 -0.57729E-02 2649 0.132E-01 0.260E+00
RMM: 4 -0.160311169213E+04 0.41985E-01 -0.42939E-02 2566 0.105E-01 0.153E+00
RMM: 5 -0.160316021441E+04 -0.48522E-01 -0.21972E-02 2525 0.786E-02 0.273E+00
RMM: 6 -0.160298697019E+04 0.17324E+00 -0.11095E-02 2506 0.604E-02 0.703E-01
RMM: 7 -0.160298012943E+04 0.68408E-02 -0.65462E-03 2565 0.453E-02 0.292E-01
RMM: 8 -0.160297946716E+04 0.66227E-03 -0.20658E-03 2472 0.278E-02 0.237E-01
RMM: 9 -0.160298116599E+04 -0.16988E-02 -0.13869E-03 2483 0.232E-02 0.284E-01
RMM: 10 -0.160298119649E+04 -0.30494E-04 -0.12397E-03 2575 0.185E-02 0.268E-01
RMM: 11 -0.160297934672E+04 0.18498E-02 -0.96484E-04 2580 0.175E-02 0.148E-01
RMM: 12 -0.160297861979E+04 0.72693E-03 -0.33485E-04 2442 0.118E-02 0.821E-02
RMM: 13 -0.160297848858E+04 0.13121E-03 -0.10784E-04 2302 0.689E-03 0.313E-02
RMM: 14 -0.160297847493E+04 0.13644E-04 -0.35434E-05 1671 0.371E-03 0.209E-02
RMM: 15 -0.160297848046E+04 -0.55298E-05 -0.16203E-05 1437 0.234E-03
1987 T= 1533. E= -.14733587E+04 F= -.16029785E+04 E0= -.16029724E+04 EK= 0.56855E+02 SP= 0.73E+02 SK= 0.37E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160238575423E+04 0.59272E+00 -0.13140E+00 2421 0.809E-01 0.582E-01
RMM: 2 -0.160244647973E+04 -0.60725E-01 -0.34120E-01 2901 0.308E-01 0.106E+00
RMM: 3 -0.160257236042E+04 -0.12588E+00 -0.56927E-02 2659 0.132E-01 0.241E+00
RMM: 4 -0.160246427054E+04 0.10809E+00 -0.22941E-02 2503 0.882E-02 0.983E-01
RMM: 5 -0.160249041222E+04 -0.26142E-01 -0.11214E-02 2640 0.556E-02 0.164E+00
RMM: 6 -0.160243180770E+04 0.58605E-01 -0.65578E-03 2496 0.443E-02 0.649E-01
RMM: 7 -0.160242338545E+04 0.84223E-02 -0.41796E-03 2526 0.379E-02 0.391E-01
RMM: 8 -0.160242385371E+04 -0.46826E-03 -0.20266E-03 2476 0.278E-02 0.278E-01
RMM: 9 -0.160242842526E+04 -0.45716E-02 -0.23298E-03 2640 0.242E-02 0.409E-01
RMM: 10 -0.160242124991E+04 0.71754E-02 -0.14642E-03 2591 0.211E-02 0.182E-01
RMM: 11 -0.160242111127E+04 0.13863E-03 -0.72370E-04 2510 0.169E-02 0.109E-01
RMM: 12 -0.160242094097E+04 0.17031E-03 -0.24361E-04 2408 0.102E-02 0.641E-02
RMM: 13 -0.160242084729E+04 0.93673E-04 -0.77845E-05 2175 0.534E-03 0.361E-02
RMM: 14 -0.160242080813E+04 0.39162E-04 -0.23274E-05 1574 0.308E-03 0.187E-02
RMM: 15 -0.160242080479E+04 0.33369E-05 -0.90725E-06 1374 0.192E-03
1988 T= 1515. E= -.14733297E+04 F= -.16024208E+04 E0= -.16024136E+04 EK= 0.56209E+02 SP= 0.73E+02 SK= 0.55E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160168327038E+04 0.73754E+00 -0.12989E+00 2420 0.799E-01 0.559E-01
RMM: 2 -0.160174387528E+04 -0.60605E-01 -0.36646E-01 2922 0.307E-01 0.106E+00
RMM: 3 -0.160191691712E+04 -0.17304E+00 -0.57539E-02 2617 0.134E-01 0.278E+00
RMM: 4 -0.160185987126E+04 0.57046E-01 -0.37070E-02 2656 0.945E-02 0.144E+00
RMM: 5 -0.160184210670E+04 0.17765E-01 -0.15822E-02 2529 0.677E-02 0.225E+00
RMM: 6 -0.160172676391E+04 0.11534E+00 -0.11647E-02 2547 0.597E-02 0.591E-01
RMM: 7 -0.160172486349E+04 0.19004E-02 -0.54893E-03 2534 0.424E-02 0.347E-01
RMM: 8 -0.160173508676E+04 -0.10223E-01 -0.46197E-03 2628 0.317E-02 0.542E-01
RMM: 9 -0.160172174024E+04 0.13347E-01 -0.23931E-03 2545 0.266E-02 0.223E-01
RMM: 10 -0.160172130835E+04 0.43189E-03 -0.11009E-03 2485 0.206E-02 0.165E-01
RMM: 11 -0.160172138376E+04 -0.75405E-04 -0.66763E-04 2484 0.163E-02 0.145E-01
RMM: 12 -0.160172097173E+04 0.41203E-03 -0.32648E-04 2457 0.115E-02 0.802E-02
RMM: 13 -0.160172082350E+04 0.14823E-03 -0.97639E-05 2298 0.681E-03 0.329E-02
RMM: 14 -0.160172080982E+04 0.13680E-04 -0.34508E-05 1675 0.356E-03 0.239E-02
RMM: 15 -0.160172080470E+04 0.51201E-05 -0.12068E-05 1376 0.222E-03
1989 T= 1493. E= -.14733040E+04 F= -.16017208E+04 E0= -.16017122E+04 EK= 0.55405E+02 SP= 0.73E+02 SK= 0.58E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160114664435E+04 0.57417E+00 -0.13701E+00 2425 0.795E-01 0.554E-01
RMM: 2 -0.160119398254E+04 -0.47338E-01 -0.41849E-01 2957 0.313E-01 0.464E-01
RMM: 3 -0.160169681762E+04 -0.50284E+00 -0.77619E-02 2651 0.144E-01 0.372E+00
RMM: 4 -0.160130410600E+04 0.39271E+00 -0.37954E-02 2467 0.111E-01 0.201E+00
RMM: 5 -0.160132102799E+04 -0.16922E-01 -0.22644E-02 2545 0.837E-02 0.225E+00
RMM: 6 -0.160119877648E+04 0.12225E+00 -0.86468E-03 2489 0.536E-02 0.676E-01
RMM: 7 -0.160119245100E+04 0.63255E-02 -0.56290E-03 2565 0.426E-02 0.303E-01
RMM: 8 -0.160119987272E+04 -0.74217E-02 -0.32556E-03 2562 0.290E-02 0.453E-01
RMM: 9 -0.160119212458E+04 0.77481E-02 -0.20466E-03 2546 0.240E-02 0.297E-01
RMM: 10 -0.160119050826E+04 0.16163E-02 -0.11511E-03 2506 0.210E-02 0.160E-01
RMM: 11 -0.160119072385E+04 -0.21559E-03 -0.75753E-04 2512 0.173E-02 0.154E-01
RMM: 12 -0.160119030709E+04 0.41676E-03 -0.35633E-04 2464 0.122E-02 0.914E-02
RMM: 13 -0.160119012593E+04 0.18116E-03 -0.11150E-04 2309 0.734E-03 0.339E-02
RMM: 14 -0.160119011869E+04 0.72419E-05 -0.33608E-05 1670 0.357E-03
1990 T= 1476. E= -.14732932E+04 F= -.16011901E+04 E0= -.16011801E+04 EK= 0.54763E+02 SP= 0.73E+02 SK= 0.46E-02
Information: wavefunction orthogonal band 1206 0.8987
Information: wavefunction orthogonal band 1209 0.8954
Information: wavefunction orthogonal band 1210 0.8768
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160094917674E+04 0.24095E+00 -0.13422E+00 2421 0.799E-01 0.557E-01
RMM: 2 -0.160105279899E+04 -0.10362E+00 -0.39465E-01 2939 0.310E-01 0.140E+00
RMM: 3 -0.160108141488E+04 -0.28616E-01 -0.55762E-02 2623 0.131E-01 0.189E+00
RMM: 4 -0.160122342389E+04 -0.14201E+00 -0.38361E-02 2611 0.995E-02 0.225E+00
RMM: 5 -0.160109379504E+04 0.12963E+00 -0.17751E-02 2510 0.728E-02 0.231E+00
RMM: 6 -0.160099351550E+04 0.10028E+00 -0.12223E-02 2531 0.627E-02 0.464E-01
RMM: 7 -0.160099218927E+04 0.13262E-02 -0.45408E-03 2544 0.398E-02 0.345E-01
RMM: 8 -0.160100054137E+04 -0.83521E-02 -0.37690E-03 2589 0.304E-02 0.517E-01
RMM: 9 -0.160099136480E+04 0.91766E-02 -0.22949E-03 2561 0.257E-02 0.261E-01
RMM: 10 -0.160099011917E+04 0.12456E-02 -0.12082E-03 2508 0.214E-02 0.155E-01
RMM: 11 -0.160099028417E+04 -0.16501E-03 -0.68899E-04 2492 0.163E-02 0.131E-01
RMM: 12 -0.160098985367E+04 0.43051E-03 -0.30816E-04 2451 0.110E-02 0.774E-02
RMM: 13 -0.160098968512E+04 0.16855E-03 -0.92053E-05 2293 0.646E-03 0.433E-02
RMM: 14 -0.160098966628E+04 0.18841E-04 -0.33009E-05 1668 0.362E-03 0.249E-02
RMM: 15 -0.160098965677E+04 0.95155E-05 -0.13686E-05 1382 0.224E-03
1991 T= 1468. E= -.14732918E+04 F= -.16009897E+04 E0= -.16009776E+04 EK= 0.54464E+02 SP= 0.73E+02 SK= 0.28E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160111258971E+04 -0.12292E+00 -0.13514E+00 2420 0.817E-01 0.566E-01
RMM: 2 -0.160121370546E+04 -0.10112E+00 -0.38075E-01 2929 0.313E-01 0.122E+00
RMM: 3 -0.160128953246E+04 -0.75827E-01 -0.56774E-02 2601 0.133E-01 0.247E+00
RMM: 4 -0.160130473926E+04 -0.15207E-01 -0.42202E-02 2579 0.106E-01 0.175E+00
RMM: 5 -0.160144348543E+04 -0.13875E+00 -0.27055E-02 2536 0.843E-02 0.322E+00
RMM: 6 -0.160115752220E+04 0.28596E+00 -0.15389E-02 2516 0.718E-02 0.648E-01
RMM: 7 -0.160115485418E+04 0.26680E-02 -0.62740E-03 2514 0.479E-02 0.382E-01
RMM: 8 -0.160116252394E+04 -0.76698E-02 -0.45415E-03 2578 0.326E-02 0.561E-01
RMM: 9 -0.160115126097E+04 0.11263E-01 -0.20886E-03 2493 0.270E-02 0.194E-01
RMM: 10 -0.160115133440E+04 -0.73433E-04 -0.12816E-03 2517 0.221E-02 0.174E-01
RMM: 11 -0.160115134837E+04 -0.13965E-04 -0.67865E-04 2469 0.168E-02 0.129E-01
RMM: 12 -0.160115094759E+04 0.40078E-03 -0.31589E-04 2445 0.113E-02 0.783E-02
RMM: 13 -0.160115081614E+04 0.13145E-03 -0.10292E-04 2304 0.685E-03 0.364E-02
RMM: 14 -0.160115078919E+04 0.26956E-04 -0.41527E-05 1721 0.374E-03 0.294E-02
RMM: 15 -0.160115078248E+04 0.67042E-05 -0.15704E-05 1407 0.252E-03
1992 T= 1471. E= -.14732867E+04 F= -.16011508E+04 E0= -.16011363E+04 EK= 0.54560E+02 SP= 0.73E+02 SK= 0.13E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160163320769E+04 -0.48242E+00 -0.13325E+00 2420 0.818E-01 0.620E-01
RMM: 2 -0.160188448365E+04 -0.25128E+00 -0.38464E-01 2906 0.314E-01 0.280E+00
RMM: 3 -0.160171559125E+04 0.16889E+00 -0.61825E-02 2561 0.142E-01 0.149E+00
RMM: 4 -0.160204468432E+04 -0.32909E+00 -0.54064E-02 2531 0.123E-01 0.413E+00
RMM: 5 -0.160178479769E+04 0.25989E+00 -0.29821E-02 2524 0.941E-02 0.144E+00
RMM: 6 -0.160168132083E+04 0.10348E+00 -0.11627E-02 2508 0.648E-02 0.570E-01
RMM: 7 -0.160167491243E+04 0.64084E-02 -0.58200E-03 2513 0.439E-02 0.398E-01
RMM: 8 -0.160168929794E+04 -0.14386E-01 -0.55287E-03 2627 0.351E-02 0.555E-01
RMM: 9 -0.160167198053E+04 0.17317E-01 -0.26001E-03 2544 0.266E-02 0.173E-01
RMM: 10 -0.160167169907E+04 0.28146E-03 -0.10355E-03 2463 0.205E-02 0.164E-01
RMM: 11 -0.160167129370E+04 0.40536E-03 -0.55804E-04 2458 0.152E-02 0.101E-01
RMM: 12 -0.160167119447E+04 0.99233E-04 -0.20940E-04 2367 0.977E-03 0.669E-02
RMM: 13 -0.160167113736E+04 0.57106E-04 -0.97980E-05 2354 0.581E-03 0.374E-02
RMM: 14 -0.160167113263E+04 0.47321E-05 -0.31869E-05 1656 0.348E-03
1993 T= 1483. E= -.14732960E+04 F= -.16016711E+04 E0= -.16016546E+04 EK= 0.55026E+02 SP= 0.73E+02 SK= 0.52E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160235259394E+04 -0.68146E+00 -0.13730E+00 2422 0.818E-01 0.629E-01
RMM: 2 -0.160254589158E+04 -0.19330E+00 -0.41619E-01 2935 0.316E-01 0.239E+00
RMM: 3 -0.160245135492E+04 0.94537E-01 -0.61096E-02 2590 0.139E-01 0.158E+00
RMM: 4 -0.160252211766E+04 -0.70763E-01 -0.29712E-02 2611 0.938E-02 0.188E+00
RMM: 5 -0.160243057203E+04 0.91546E-01 -0.12693E-02 2489 0.624E-02 0.133E+00
RMM: 6 -0.160240331662E+04 0.27255E-01 -0.86405E-03 2525 0.537E-02 0.519E-01
RMM: 7 -0.160239778643E+04 0.55302E-02 -0.33791E-03 2511 0.326E-02 0.370E-01
RMM: 8 -0.160239593011E+04 0.18563E-02 -0.20329E-03 2523 0.255E-02 0.259E-01
RMM: 9 -0.160240098984E+04 -0.50597E-02 -0.19971E-03 2636 0.225E-02 0.335E-01
RMM: 10 -0.160239546423E+04 0.55256E-02 -0.15338E-03 2631 0.201E-02 0.187E-01
RMM: 11 -0.160239458896E+04 0.87527E-03 -0.55204E-04 2467 0.154E-02 0.110E-01
RMM: 12 -0.160239445569E+04 0.13326E-03 -0.20641E-04 2349 0.986E-03 0.618E-02
RMM: 13 -0.160239442946E+04 0.26235E-04 -0.73276E-05 2203 0.556E-03 0.402E-02
RMM: 14 -0.160239441244E+04 0.17020E-04 -0.27901E-05 1638 0.340E-03 0.207E-02
RMM: 15 -0.160239440874E+04 0.37002E-05 -0.11152E-05 1373 0.210E-03
1994 T= 1501. E= -.14733185E+04 F= -.16023944E+04 E0= -.16023755E+04 EK= 0.55697E+02 SP= 0.73E+02 SK= 0.35E-03
Information: wavefunction orthogonal band 1202 0.8902
Information: wavefunction orthogonal band 1207 0.8745
Information: wavefunction orthogonal band 1209 0.8889
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160298976593E+04 -0.59535E+00 -0.13775E+00 2420 0.820E-01 0.645E-01
RMM: 2 -0.160307846587E+04 -0.88700E-01 -0.40209E-01 2934 0.313E-01 0.118E+00
RMM: 3 -0.160324994243E+04 -0.17148E+00 -0.62980E-02 2603 0.138E-01 0.276E+00
RMM: 4 -0.160336042414E+04 -0.11048E+00 -0.52815E-02 2569 0.116E-01 0.261E+00
RMM: 5 -0.160315794568E+04 0.20248E+00 -0.24713E-02 2511 0.874E-02 0.239E+00
RMM: 6 -0.160303718427E+04 0.12076E+00 -0.15243E-02 2522 0.707E-02 0.544E-01
RMM: 7 -0.160303489405E+04 0.22902E-02 -0.74619E-03 2586 0.453E-02 0.342E-01
RMM: 8 -0.160304447794E+04 -0.95839E-02 -0.40063E-03 2535 0.322E-02 0.580E-01
RMM: 9 -0.160303146572E+04 0.13012E-01 -0.18617E-03 2480 0.255E-02 0.210E-01
RMM: 10 -0.160303149846E+04 -0.32737E-04 -0.11663E-03 2505 0.210E-02 0.177E-01
RMM: 11 -0.160303145934E+04 0.39121E-04 -0.60212E-04 2467 0.160E-02 0.129E-01
RMM: 12 -0.160303126981E+04 0.18953E-03 -0.33379E-04 2470 0.113E-02 0.828E-02
RMM: 13 -0.160303106851E+04 0.20130E-03 -0.11899E-04 2312 0.722E-03 0.472E-02
RMM: 14 -0.160303104010E+04 0.28412E-04 -0.44886E-05 1764 0.421E-03 0.273E-02
RMM: 15 -0.160303103434E+04 0.57578E-05 -0.17976E-05 1456 0.262E-03
1995 T= 1517. E= -.14733370E+04 F= -.16030310E+04 E0= -.16030095E+04 EK= 0.56283E+02 SP= 0.73E+02 SK= 0.56E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160331915084E+04 -0.28811E+00 -0.13556E+00 2420 0.818E-01 0.613E-01
RMM: 2 -0.160339382528E+04 -0.74674E-01 -0.38522E-01 2937 0.312E-01 0.116E+00
RMM: 3 -0.160356995440E+04 -0.17613E+00 -0.59856E-02 2630 0.135E-01 0.275E+00
RMM: 4 -0.160357628430E+04 -0.63299E-02 -0.29764E-02 2526 0.976E-02 0.256E+00
RMM: 5 -0.160337659083E+04 0.19969E+00 -0.12715E-02 2481 0.676E-02 0.104E+00
RMM: 6 -0.160337015784E+04 0.64330E-02 -0.87065E-03 2553 0.523E-02 0.538E-01
RMM: 7 -0.160336243034E+04 0.77275E-02 -0.34814E-03 2490 0.338E-02 0.370E-01
RMM: 8 -0.160336545107E+04 -0.30207E-02 -0.27064E-03 2569 0.273E-02 0.401E-01
RMM: 9 -0.160336076932E+04 0.46818E-02 -0.18680E-03 2572 0.225E-02 0.297E-01
RMM: 10 -0.160335926431E+04 0.15050E-02 -0.11487E-03 2527 0.208E-02 0.206E-01
RMM: 11 -0.160335894127E+04 0.32304E-03 -0.60572E-04 2477 0.163E-02 0.114E-01
RMM: 12 -0.160335890935E+04 0.31923E-04 -0.27572E-04 2413 0.109E-02 0.925E-02
RMM: 13 -0.160335876279E+04 0.14656E-03 -0.98679E-05 2300 0.671E-03 0.442E-02
RMM: 14 -0.160335873596E+04 0.26824E-04 -0.33128E-05 1677 0.375E-03 0.219E-02
RMM: 15 -0.160335873194E+04 0.40252E-05 -0.12696E-05 1376 0.226E-03
1996 T= 1525. E= -.14733436E+04 F= -.16033587E+04 E0= -.16033366E+04 EK= 0.56556E+02 SP= 0.73E+02 SK= 0.12E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160328189386E+04 0.76842E-01 -0.14101E+00 2422 0.828E-01 0.588E-01
RMM: 2 -0.160341306849E+04 -0.13117E+00 -0.41441E-01 2945 0.319E-01 0.168E+00
RMM: 3 -0.160339481115E+04 0.18257E-01 -0.56097E-02 2650 0.132E-01 0.169E+00
RMM: 4 -0.160354232331E+04 -0.14751E+00 -0.40046E-02 2594 0.101E-01 0.229E+00
RMM: 5 -0.160341741229E+04 0.12491E+00 -0.19343E-02 2511 0.765E-02 0.206E+00
RMM: 6 -0.160332852058E+04 0.88892E-01 -0.10993E-02 2518 0.607E-02 0.510E-01
RMM: 7 -0.160332557525E+04 0.29453E-02 -0.42461E-03 2517 0.391E-02 0.317E-01
RMM: 8 -0.160333678060E+04 -0.11205E-01 -0.41312E-03 2610 0.317E-02 0.524E-01
RMM: 9 -0.160332672857E+04 0.10052E-01 -0.29899E-03 2611 0.284E-02 0.275E-01
RMM: 10 -0.160332469539E+04 0.20332E-02 -0.13738E-03 2499 0.233E-02 0.184E-01
RMM: 11 -0.160332419702E+04 0.49837E-03 -0.53167E-04 2433 0.157E-02 0.807E-02
RMM: 12 -0.160332411889E+04 0.78133E-04 -0.21144E-04 2377 0.927E-03 0.683E-02
RMM: 13 -0.160332406127E+04 0.57619E-04 -0.73713E-05 2201 0.555E-03 0.364E-02
RMM: 14 -0.160332403308E+04 0.28195E-04 -0.31675E-05 1663 0.327E-03 0.226E-02
RMM: 15 -0.160332402842E+04 0.46507E-05 -0.11831E-05 1375 0.216E-03
1997 T= 1522. E= -.14733327E+04 F= -.16033240E+04 E0= -.16033024E+04 EK= 0.56462E+02 SP= 0.74E+02 SK= 0.23E-02
Information: wavefunction orthogonal band 1207 0.8898
Information: wavefunction orthogonal band 1209 0.8926
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160301150216E+04 0.31253E+00 -0.14211E+00 2422 0.830E-01 0.567E-01
RMM: 2 -0.160305392637E+04 -0.42424E-01 -0.42130E-01 2948 0.318E-01 0.405E-01
RMM: 3 -0.160366969040E+04 -0.61576E+00 -0.85459E-02 2601 0.156E-01 0.479E+00
RMM: 4 -0.160312754813E+04 0.54214E+00 -0.36794E-02 2467 0.113E-01 0.128E+00
RMM: 5 -0.160312982748E+04 -0.22793E-02 -0.17599E-02 2625 0.726E-02 0.150E+00
RMM: 6 -0.160306532837E+04 0.64499E-01 -0.73152E-03 2503 0.473E-02 0.845E-01
RMM: 7 -0.160305774680E+04 0.75816E-02 -0.51912E-03 2544 0.411E-02 0.324E-01
RMM: 8 -0.160305994466E+04 -0.21979E-02 -0.21813E-03 2496 0.273E-02 0.340E-01
RMM: 9 -0.160306019046E+04 -0.24581E-03 -0.17504E-03 2564 0.219E-02 0.338E-01
RMM: 10 -0.160305595190E+04 0.42386E-02 -0.11725E-03 2529 0.207E-02 0.164E-01
RMM: 11 -0.160305608815E+04 -0.13625E-03 -0.72979E-04 2507 0.171E-02 0.141E-01
RMM: 12 -0.160305581465E+04 0.27350E-03 -0.32749E-04 2457 0.117E-02 0.936E-02
RMM: 13 -0.160305562100E+04 0.19365E-03 -0.10907E-04 2304 0.705E-03 0.365E-02
RMM: 14 -0.160305560741E+04 0.13589E-04 -0.36050E-05 1702 0.377E-03 0.235E-02
RMM: 15 -0.160305560485E+04 0.25599E-05 -0.14325E-05 1375 0.236E-03
1998 T= 1513. E= -.14733203E+04 F= -.16030556E+04 E0= -.16030335E+04 EK= 0.56115E+02 SP= 0.74E+02 SK= 0.33E-02
Information: wavefunction orthogonal band 1205 0.8710
Information: wavefunction orthogonal band 1208 0.8865
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160268603096E+04 0.36958E+00 -0.13391E+00 2422 0.805E-01 0.576E-01
RMM: 2 -0.160282882367E+04 -0.14279E+00 -0.40016E-01 2942 0.312E-01 0.192E+00
RMM: 3 -0.160277770834E+04 0.51115E-01 -0.54595E-02 2649 0.131E-01 0.147E+00
RMM: 4 -0.160279759408E+04 -0.19886E-01 -0.29116E-02 2541 0.956E-02 0.147E+00
RMM: 5 -0.160273942234E+04 0.58172E-01 -0.10508E-02 2457 0.635E-02 0.579E-01
RMM: 6 -0.160274163340E+04 -0.22111E-02 -0.49061E-03 2687 0.348E-02 0.816E-01
RMM: 7 -0.160273341684E+04 0.82166E-02 -0.30632E-03 2508 0.315E-02 0.441E-01
RMM: 8 -0.160273379662E+04 -0.37978E-03 -0.28974E-03 2636 0.273E-02 0.410E-01
RMM: 9 -0.160272851737E+04 0.52792E-02 -0.17083E-03 2561 0.238E-02 0.205E-01
RMM: 10 -0.160272821519E+04 0.30218E-03 -0.89748E-04 2487 0.194E-02 0.158E-01
RMM: 11 -0.160272792800E+04 0.28719E-03 -0.41041E-04 2440 0.136E-02 0.845E-02
RMM: 12 -0.160272781756E+04 0.11044E-03 -0.14950E-04 2314 0.815E-03 0.467E-02
RMM: 13 -0.160272779067E+04 0.26890E-04 -0.61599E-05 2063 0.460E-03 0.334E-02
RMM: 14 -0.160272775604E+04 0.34631E-04 -0.20953E-05 1517 0.285E-03 0.178E-02
RMM: 15 -0.160272775267E+04 0.33775E-05 -0.89707E-06 1372 0.186E-03
1999 T= 1501. E= -.14733160E+04 F= -.16027278E+04 E0= -.16027054E+04 EK= 0.55690E+02 SP= 0.74E+02 SK= 0.38E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160240878791E+04 0.31897E+00 -0.13157E+00 2423 0.799E-01 0.572E-01
RMM: 2 -0.160250808660E+04 -0.99299E-01 -0.38589E-01 2938 0.308E-01 0.151E+00
RMM: 3 -0.160252543393E+04 -0.17347E-01 -0.53652E-02 2670 0.129E-01 0.175E+00
RMM: 4 -0.160252344902E+04 0.19849E-02 -0.22577E-02 2523 0.878E-02 0.154E+00
RMM: 5 -0.160251300546E+04 0.10444E-01 -0.11246E-02 2509 0.595E-02 0.161E+00
RMM: 6 -0.160245424195E+04 0.58764E-01 -0.65185E-03 2511 0.474E-02 0.414E-01
RMM: 7 -0.160245229074E+04 0.19512E-02 -0.31105E-03 2501 0.336E-02 0.382E-01
RMM: 8 -0.160246036624E+04 -0.80755E-02 -0.33156E-03 2629 0.286E-02 0.476E-01
RMM: 9 -0.160245069603E+04 0.96702E-02 -0.23254E-03 2625 0.247E-02 0.253E-01
RMM: 10 -0.160244937399E+04 0.13220E-02 -0.11927E-03 2523 0.211E-02 0.143E-01
RMM: 11 -0.160244898745E+04 0.38653E-03 -0.49232E-04 2447 0.145E-02 0.847E-02
RMM: 12 -0.160244889248E+04 0.94969E-04 -0.17736E-04 2351 0.849E-03 0.672E-02
RMM: 13 -0.160244877842E+04 0.11406E-03 -0.60301E-05 2068 0.507E-03 0.303E-02
RMM: 14 -0.160244876336E+04 0.15058E-04 -0.22589E-05 1539 0.293E-03 0.173E-02
RMM: 15 -0.160244876179E+04 0.15687E-05 -0.88234E-06 1369 0.186E-03
2000 T= 1491. E= -.14733132E+04 F= -.16024488E+04 E0= -.16024302E+04 EK= 0.55311E+02 SP= 0.74E+02 SK= 0.35E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160227134321E+04 0.17742E+00 -0.13955E+00 2421 0.824E-01 0.590E-01
RMM: 2 -0.160235926239E+04 -0.87919E-01 -0.41191E-01 2934 0.317E-01 0.130E+00
RMM: 3 -0.160243350840E+04 -0.74246E-01 -0.58754E-02 2637 0.136E-01 0.212E+00
RMM: 4 -0.160241201074E+04 0.21498E-01 -0.24184E-02 2570 0.892E-02 0.163E+00
RMM: 5 -0.160234217372E+04 0.69837E-01 -0.97112E-03 2534 0.560E-02 0.122E+00
RMM: 6 -0.160232032354E+04 0.21850E-01 -0.65489E-03 2527 0.465E-02 0.465E-01
RMM: 7 -0.160231865699E+04 0.16665E-02 -0.37907E-03 2571 0.325E-02 0.377E-01
RMM: 8 -0.160231708089E+04 0.15761E-02 -0.27542E-03 2566 0.290E-02 0.353E-01
RMM: 9 -0.160232077588E+04 -0.36950E-02 -0.28854E-03 2673 0.265E-02 0.387E-01
RMM: 10 -0.160231414238E+04 0.66335E-02 -0.16539E-03 2587 0.225E-02 0.172E-01
RMM: 11 -0.160231360670E+04 0.53568E-03 -0.66601E-04 2465 0.169E-02 0.999E-02
RMM: 12 -0.160231350188E+04 0.10482E-03 -0.21212E-04 2334 0.994E-03 0.681E-02
RMM: 13 -0.160231344521E+04 0.56675E-04 -0.71942E-05 2194 0.538E-03 0.298E-02
RMM: 14 -0.160231343523E+04 0.99746E-05 -0.23869E-05 1559 0.297E-03
2001 T= 1485. E= -.14733100E+04 F= -.16023134E+04 E0= -.16023024E+04 EK= 0.55086E+02 SP= 0.74E+02 SK= 0.28E-02
Information: wavefunction orthogonal band 1206 0.8880
Information: wavefunction orthogonal band 1210 0.8678
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160240294214E+04 -0.89497E-01 -0.14039E+00 2420 0.825E-01 0.589E-01
RMM: 2 -0.160264091061E+04 -0.23797E+00 -0.43047E-01 2940 0.322E-01 0.255E+00
RMM: 3 -0.160247237233E+04 0.16854E+00 -0.60269E-02 2603 0.139E-01 0.116E+00
RMM: 4 -0.160270686002E+04 -0.23449E+00 -0.46607E-02 2606 0.106E-01 0.265E+00
RMM: 5 -0.160254909190E+04 0.15777E+00 -0.21961E-02 2512 0.806E-02 0.174E+00
RMM: 6 -0.160244802266E+04 0.10107E+00 -0.10835E-02 2506 0.611E-02 0.391E-01
RMM: 7 -0.160244988901E+04 -0.18664E-02 -0.67709E-03 2621 0.410E-02 0.368E-01
RMM: 8 -0.160246193199E+04 -0.12043E-01 -0.48237E-03 2605 0.341E-02 0.576E-01
RMM: 9 -0.160244803038E+04 0.13902E-01 -0.28375E-03 2555 0.285E-02 0.290E-01
RMM: 10 -0.160244623130E+04 0.17991E-02 -0.13808E-03 2489 0.238E-02 0.183E-01
RMM: 11 -0.160244595070E+04 0.28060E-03 -0.61303E-04 2434 0.164E-02 0.129E-01
RMM: 12 -0.160244575775E+04 0.19295E-03 -0.21960E-04 2334 0.102E-02 0.662E-02
RMM: 13 -0.160244571905E+04 0.38696E-04 -0.75298E-05 2237 0.567E-03 0.368E-02
RMM: 14 -0.160244570367E+04 0.15385E-04 -0.30643E-05 1650 0.342E-03 0.183E-02
RMM: 15 -0.160244569986E+04 0.38103E-05 -0.12558E-05 1374 0.224E-03
2002 T= 1486. E= -.14733137E+04 F= -.16024457E+04 E0= -.16024415E+04 EK= 0.55135E+02 SP= 0.74E+02 SK= 0.20E-02
Information: wavefunction orthogonal band 1199 0.8869
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160283649602E+04 -0.39079E+00 -0.14102E+00 2422 0.812E-01 0.548E-01
RMM: 2 -0.160290456188E+04 -0.68066E-01 -0.42462E-01 2947 0.320E-01 0.105E+00
RMM: 3 -0.160301751579E+04 -0.11295E+00 -0.57377E-02 2643 0.133E-01 0.226E+00
RMM: 4 -0.160299051074E+04 0.27005E-01 -0.21529E-02 2523 0.858E-02 0.193E+00
RMM: 5 -0.160288480074E+04 0.10571E+00 -0.80309E-03 2492 0.544E-02 0.557E-01
RMM: 6 -0.160288395412E+04 0.84662E-03 -0.48060E-03 2549 0.414E-02 0.385E-01
RMM: 7 -0.160288933490E+04 -0.53808E-02 -0.32814E-03 2554 0.290E-02 0.448E-01
RMM: 8 -0.160288166967E+04 0.76652E-02 -0.19790E-03 2527 0.253E-02 0.259E-01
RMM: 9 -0.160288559909E+04 -0.39294E-02 -0.19027E-03 2628 0.228E-02 0.324E-01
RMM: 10 -0.160288161237E+04 0.39867E-02 -0.14226E-03 2623 0.198E-02 0.246E-01
RMM: 11 -0.160288040678E+04 0.12056E-02 -0.62206E-04 2479 0.161E-02 0.973E-02
RMM: 12 -0.160288031867E+04 0.88109E-04 -0.20345E-04 2347 0.950E-03 0.572E-02
RMM: 13 -0.160288026830E+04 0.50372E-04 -0.59272E-05 2049 0.502E-03 0.299E-02
RMM: 14 -0.160288025718E+04 0.11121E-04 -0.21776E-05 1538 0.270E-03 0.207E-02
RMM: 15 -0.160288025277E+04 0.44076E-05 -0.83063E-06 1370 0.181E-03
2003 T= 1496. E= -.14733252E+04 F= -.16028803E+04 E0= -.16028789E+04 EK= 0.55491E+02 SP= 0.74E+02 SK= 0.16E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160345137431E+04 -0.57112E+00 -0.13983E+00 2422 0.811E-01 0.569E-01
RMM: 2 -0.160350242876E+04 -0.51054E-01 -0.42031E-01 2950 0.318E-01 0.779E-01
RMM: 3 -0.160381699627E+04 -0.31457E+00 -0.63480E-02 2600 0.140E-01 0.347E+00
RMM: 4 -0.160353814408E+04 0.27885E+00 -0.27239E-02 2489 0.980E-02 0.143E+00
RMM: 5 -0.160356205707E+04 -0.23913E-01 -0.13319E-02 2528 0.679E-02 0.151E+00
RMM: 6 -0.160350653170E+04 0.55525E-01 -0.70046E-03 2539 0.457E-02 0.482E-01
RMM: 7 -0.160349802853E+04 0.85032E-02 -0.32617E-03 2493 0.342E-02 0.361E-01
RMM: 8 -0.160350331629E+04 -0.52878E-02 -0.27841E-03 2588 0.273E-02 0.423E-01
RMM: 9 -0.160349621624E+04 0.71001E-02 -0.17494E-03 2571 0.224E-02 0.234E-01
RMM: 10 -0.160349522064E+04 0.99560E-03 -0.89762E-04 2494 0.189E-02 0.185E-01
RMM: 11 -0.160349495212E+04 0.26851E-03 -0.51783E-04 2463 0.153E-02 0.979E-02
RMM: 12 -0.160349484272E+04 0.10940E-03 -0.20332E-04 2365 0.977E-03 0.498E-02
RMM: 13 -0.160349481683E+04 0.25890E-04 -0.68427E-05 2141 0.515E-03 0.327E-02
RMM: 14 -0.160349478572E+04 0.31116E-04 -0.25780E-05 1589 0.293E-03 0.217E-02
RMM: 15 -0.160349477719E+04 0.85266E-05 -0.86819E-06 1374 0.186E-03
2004 T= 1510. E= -.14733478E+04 F= -.16034948E+04 E0= -.16034925E+04 EK= 0.56019E+02 SP= 0.74E+02 SK= 0.17E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160398642895E+04 -0.49164E+00 -0.14954E+00 2422 0.837E-01 0.600E-01
RMM: 2 -0.160406061378E+04 -0.74185E-01 -0.45736E-01 2952 0.331E-01 0.114E+00
RMM: 3 -0.160421387192E+04 -0.15326E+00 -0.61018E-02 2629 0.139E-01 0.259E+00
RMM: 4 -0.160410170730E+04 0.11216E+00 -0.21628E-02 2500 0.886E-02 0.168E+00
RMM: 5 -0.160405288336E+04 0.48824E-01 -0.97529E-03 2549 0.571E-02 0.827E-01
RMM: 6 -0.160403780421E+04 0.15079E-01 -0.47027E-03 2526 0.414E-02 0.376E-01
RMM: 7 -0.160404473061E+04 -0.69264E-02 -0.42332E-03 2592 0.320E-02 0.481E-01
RMM: 8 -0.160403519089E+04 0.95397E-02 -0.23883E-03 2547 0.267E-02 0.270E-01
RMM: 9 -0.160403952062E+04 -0.43297E-02 -0.19855E-03 2612 0.241E-02 0.350E-01
RMM: 10 -0.160403570143E+04 0.38192E-02 -0.15376E-03 2622 0.203E-02 0.239E-01
RMM: 11 -0.160403380703E+04 0.18944E-02 -0.63747E-04 2478 0.164E-02 0.767E-02
RMM: 12 -0.160403374987E+04 0.57160E-04 -0.18247E-04 2347 0.917E-03 0.469E-02
RMM: 13 -0.160403370518E+04 0.44681E-04 -0.67931E-05 2104 0.460E-03 0.315E-02
RMM: 14 -0.160403368093E+04 0.24257E-04 -0.19985E-05 1496 0.273E-03 0.203E-02
RMM: 15 -0.160403367437E+04 0.65575E-05 -0.74913E-06 1372 0.173E-03
2005 T= 1522. E= -.14733656E+04 F= -.16040337E+04 E0= -.16040284E+04 EK= 0.56466E+02 SP= 0.74E+02 SK= 0.25E-02
Information: wavefunction orthogonal band 1209 0.8922
Information: wavefunction orthogonal band 1210 0.8758
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160423764391E+04 -0.20396E+00 -0.15726E+00 2426 0.852E-01 0.608E-01
RMM: 2 -0.160428937399E+04 -0.51730E-01 -0.48225E-01 2957 0.340E-01 0.605E-01
RMM: 3 -0.160488100900E+04 -0.59164E+00 -0.84039E-02 2553 0.162E-01 0.491E+00
RMM: 4 -0.160438361693E+04 0.49739E+00 -0.41241E-02 2508 0.115E-01 0.126E+00
RMM: 5 -0.160437347452E+04 0.10142E-01 -0.18108E-02 2564 0.782E-02 0.180E+00
RMM: 6 -0.160431204361E+04 0.61431E-01 -0.10064E-02 2528 0.538E-02 0.845E-01
RMM: 7 -0.160429035576E+04 0.21688E-01 -0.52380E-03 2510 0.427E-02 0.342E-01
RMM: 8 -0.160429432218E+04 -0.39664E-02 -0.29325E-03 2556 0.298E-02 0.390E-01
RMM: 9 -0.160429101781E+04 0.33044E-02 -0.19074E-03 2565 0.220E-02 0.280E-01
RMM: 10 -0.160428864874E+04 0.23691E-02 -0.13171E-03 2543 0.215E-02 0.180E-01
RMM: 11 -0.160428849671E+04 0.15203E-03 -0.76007E-04 2496 0.177E-02 0.135E-01
RMM: 12 -0.160428811822E+04 0.37849E-03 -0.33212E-04 2444 0.118E-02 0.776E-02
RMM: 13 -0.160428794419E+04 0.17403E-03 -0.10340E-04 2309 0.673E-03 0.362E-02
RMM: 14 -0.160428792086E+04 0.23331E-04 -0.34601E-05 1680 0.363E-03 0.216E-02
RMM: 15 -0.160428791709E+04 0.37713E-05 -0.12652E-05 1375 0.224E-03
2006 T= 1526. E= -.14733713E+04 F= -.16042879E+04 E0= -.16042795E+04 EK= 0.56620E+02 SP= 0.74E+02 SK= 0.40E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160416803045E+04 0.11989E+00 -0.16273E+00 2427 0.849E-01 0.579E-01
RMM: 2 -0.160423089875E+04 -0.62868E-01 -0.52108E-01 2963 0.346E-01 0.610E-01
RMM: 3 -0.160468738085E+04 -0.45648E+00 -0.80304E-02 2636 0.153E-01 0.397E+00
RMM: 4 -0.160438385925E+04 0.30352E+00 -0.41280E-02 2491 0.117E-01 0.185E+00
RMM: 5 -0.160434293059E+04 0.40929E-01 -0.20472E-02 2534 0.795E-02 0.238E+00
RMM: 6 -0.160422932390E+04 0.11361E+00 -0.12750E-02 2519 0.637E-02 0.568E-01
RMM: 7 -0.160422467323E+04 0.46507E-02 -0.46862E-03 2516 0.420E-02 0.316E-01
RMM: 8 -0.160423496941E+04 -0.10296E-01 -0.33970E-03 2581 0.293E-02 0.525E-01
RMM: 9 -0.160422313690E+04 0.11833E-01 -0.19340E-03 2528 0.240E-02 0.198E-01
RMM: 10 -0.160422307678E+04 0.60120E-04 -0.10251E-03 2477 0.205E-02 0.178E-01
RMM: 11 -0.160422292212E+04 0.15465E-03 -0.56215E-04 2456 0.161E-02 0.128E-01
RMM: 12 -0.160422274260E+04 0.17953E-03 -0.26011E-04 2398 0.106E-02 0.783E-02
RMM: 13 -0.160422264762E+04 0.94976E-04 -0.89781E-05 2292 0.599E-03 0.351E-02
RMM: 14 -0.160422262409E+04 0.23526E-04 -0.37552E-05 1701 0.338E-03 0.211E-02
RMM: 15 -0.160422262043E+04 0.36635E-05 -0.13404E-05 1378 0.223E-03
2007 T= 1522. E= -.14733550E+04 F= -.16042226E+04 E0= -.16042121E+04 EK= 0.56452E+02 SP= 0.74E+02 SK= 0.59E-02
Information: wavefunction orthogonal band 1208 0.8875
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160396603313E+04 0.25659E+00 -0.15981E+00 2420 0.850E-01 0.591E-01
RMM: 2 -0.160411012446E+04 -0.14409E+00 -0.51591E-01 2947 0.346E-01 0.189E+00
RMM: 3 -0.160408901347E+04 0.21111E-01 -0.63821E-02 2662 0.142E-01 0.166E+00
RMM: 4 -0.160423118192E+04 -0.14217E+00 -0.39575E-02 2671 0.964E-02 0.171E+00
RMM: 5 -0.160410220827E+04 0.12897E+00 -0.17471E-02 2502 0.714E-02 0.204E+00
RMM: 6 -0.160402190091E+04 0.80307E-01 -0.11964E-02 2544 0.607E-02 0.458E-01
RMM: 7 -0.160402367771E+04 -0.17768E-02 -0.57777E-03 2604 0.409E-02 0.390E-01
RMM: 8 -0.160403151947E+04 -0.78418E-02 -0.39615E-03 2577 0.323E-02 0.559E-01
RMM: 9 -0.160401971552E+04 0.11804E-01 -0.20682E-03 2516 0.259E-02 0.225E-01
RMM: 10 -0.160401935536E+04 0.36016E-03 -0.10848E-03 2475 0.210E-02 0.169E-01
RMM: 11 -0.160401893102E+04 0.42434E-03 -0.48533E-04 2431 0.149E-02 0.102E-01
RMM: 12 -0.160401883155E+04 0.99472E-04 -0.17575E-04 2326 0.901E-03 0.595E-02
RMM: 13 -0.160401879313E+04 0.38424E-04 -0.65196E-05 2113 0.508E-03 0.319E-02
RMM: 14 -0.160401878511E+04 0.80126E-05 -0.24258E-05 1572 0.305E-03
2008 T= 1513. E= -.14733281E+04 F= -.16040188E+04 E0= -.16040061E+04 EK= 0.56137E+02 SP= 0.75E+02 SK= 0.75E-02
Information: wavefunction orthogonal band 1198 0.8734
Information: wavefunction orthogonal band 1202 0.8983
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160396006075E+04 0.58732E-01 -0.15503E+00 2422 0.855E-01 0.588E-01
RMM: 2 -0.160405548358E+04 -0.95423E-01 -0.45706E-01 2947 0.337E-01 0.141E+00
RMM: 3 -0.160412539059E+04 -0.69907E-01 -0.59776E-02 2646 0.137E-01 0.210E+00
RMM: 4 -0.160406449375E+04 0.60897E-01 -0.25956E-02 2526 0.931E-02 0.161E+00
RMM: 5 -0.160407430679E+04 -0.98130E-02 -0.13051E-02 2498 0.664E-02 0.143E+00
RMM: 6 -0.160401588204E+04 0.58425E-01 -0.62637E-03 2526 0.436E-02 0.505E-01
RMM: 7 -0.160400957489E+04 0.63071E-02 -0.32197E-03 2478 0.351E-02 0.385E-01
RMM: 8 -0.160401913463E+04 -0.95597E-02 -0.36423E-03 2647 0.302E-02 0.497E-01
RMM: 9 -0.160400871719E+04 0.10417E-01 -0.24307E-03 2610 0.258E-02 0.277E-01
RMM: 10 -0.160400723235E+04 0.14848E-02 -0.10759E-03 2487 0.208E-02 0.166E-01
RMM: 11 -0.160400686014E+04 0.37221E-03 -0.49470E-04 2433 0.150E-02 0.950E-02
RMM: 12 -0.160400678639E+04 0.73747E-04 -0.18042E-04 2333 0.926E-03 0.526E-02
RMM: 13 -0.160400674285E+04 0.43543E-04 -0.60419E-05 2063 0.491E-03 0.268E-02
RMM: 14 -0.160400673242E+04 0.10426E-04 -0.23013E-05 1552 0.281E-03 0.200E-02
RMM: 15 -0.160400672566E+04 0.67638E-05 -0.79292E-06 1374 0.174E-03
2009 T= 1509. E= -.14733124E+04 F= -.16040067E+04 E0= -.16039919E+04 EK= 0.55990E+02 SP= 0.75E+02 SK= 0.86E-02
Information: wavefunction orthogonal band 1204 0.8783
Information: wavefunction orthogonal band 1207 0.8858
Information: wavefunction orthogonal band 1210 0.8768
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160440006415E+04 -0.39333E+00 -0.14696E+00 2422 0.835E-01 0.568E-01
RMM: 2 -0.160446288476E+04 -0.62821E-01 -0.44473E-01 2947 0.327E-01 0.815E-01
RMM: 3 -0.160470278555E+04 -0.23990E+00 -0.61382E-02 2636 0.138E-01 0.298E+00
RMM: 4 -0.160458074516E+04 0.12204E+00 -0.33030E-02 2507 0.103E-01 0.158E+00
RMM: 5 -0.160455735804E+04 0.23387E-01 -0.16518E-02 2502 0.716E-02 0.219E+00
RMM: 6 -0.160444898821E+04 0.10837E+00 -0.98500E-03 2505 0.578E-02 0.418E-01
RMM: 7 -0.160445565936E+04 -0.66711E-02 -0.46542E-03 2540 0.391E-02 0.510E-01
RMM: 8 -0.160445016766E+04 0.54917E-02 -0.29897E-03 2526 0.294E-02 0.372E-01
RMM: 9 -0.160444650541E+04 0.36623E-02 -0.13315E-03 2475 0.227E-02 0.207E-01
RMM: 10 -0.160444631781E+04 0.18759E-03 -0.10114E-03 2520 0.196E-02 0.183E-01
RMM: 11 -0.160444597096E+04 0.34685E-03 -0.53130E-04 2452 0.156E-02 0.885E-02
RMM: 12 -0.160444595364E+04 0.17325E-04 -0.23510E-04 2425 0.947E-03 0.639E-02
RMM: 13 -0.160444580784E+04 0.14580E-03 -0.76577E-05 2200 0.550E-03 0.306E-02
RMM: 14 -0.160444579211E+04 0.15734E-04 -0.31386E-05 1647 0.323E-03 0.206E-02
RMM: 15 -0.160444578677E+04 0.53403E-05 -0.11874E-05 1374 0.216E-03
2010 T= 1517. E= -.14733169E+04 F= -.16044458E+04 E0= -.16044317E+04 EK= 0.56265E+02 SP= 0.75E+02 SK= 0.99E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160521475339E+04 -0.76896E+00 -0.13962E+00 2422 0.809E-01 0.594E-01
RMM: 2 -0.160526358231E+04 -0.48829E-01 -0.43411E-01 2959 0.317E-01 0.602E-01
RMM: 3 -0.160582518722E+04 -0.56160E+00 -0.72983E-02 2605 0.147E-01 0.429E+00
RMM: 4 -0.160531654787E+04 0.50864E+00 -0.36902E-02 2472 0.113E-01 0.165E+00
RMM: 5 -0.160535904141E+04 -0.42494E-01 -0.18455E-02 2523 0.796E-02 0.173E+00
RMM: 6 -0.160526794742E+04 0.91094E-01 -0.82303E-03 2524 0.501E-02 0.526E-01
RMM: 7 -0.160526312999E+04 0.48174E-02 -0.45947E-03 2525 0.385E-02 0.351E-01
RMM: 8 -0.160526601926E+04 -0.28893E-02 -0.25535E-03 2546 0.274E-02 0.381E-01
RMM: 9 -0.160526396926E+04 0.20500E-02 -0.17866E-03 2574 0.207E-02 0.307E-01
RMM: 10 -0.160525999031E+04 0.39789E-02 -0.10275E-03 2520 0.195E-02 0.179E-01
RMM: 11 -0.160525990515E+04 0.85158E-04 -0.61636E-04 2491 0.161E-02 0.136E-01
RMM: 12 -0.160525965656E+04 0.24859E-03 -0.27907E-04 2398 0.113E-02 0.773E-02
RMM: 13 -0.160525958911E+04 0.67457E-04 -0.93850E-05 2294 0.652E-03 0.410E-02
RMM: 14 -0.160525956666E+04 0.22450E-04 -0.32125E-05 1655 0.358E-03 0.198E-02
RMM: 15 -0.160525956302E+04 0.36372E-05 -0.11772E-05 1377 0.209E-03
2011 T= 1533. E= -.14733447E+04 F= -.16052596E+04 E0= -.16052501E+04 EK= 0.56876E+02 SP= 0.75E+02 SK= 0.13E-01
Information: wavefunction orthogonal band 1209 0.8598
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160599678656E+04 -0.73722E+00 -0.13561E+00 2421 0.796E-01 0.584E-01
RMM: 2 -0.160603650118E+04 -0.39715E-01 -0.41468E-01 2960 0.312E-01 0.354E-01
RMM: 3 -0.160687434178E+04 -0.83784E+00 -0.83957E-02 2598 0.155E-01 0.518E+00
RMM: 4 -0.160605725845E+04 0.81708E+00 -0.35867E-02 2458 0.114E-01 0.838E-01
RMM: 5 -0.160610725603E+04 -0.49998E-01 -0.16854E-02 2625 0.714E-02 0.150E+00
RMM: 6 -0.160605442200E+04 0.52834E-01 -0.85956E-03 2519 0.490E-02 0.633E-01
RMM: 7 -0.160604507029E+04 0.93517E-02 -0.39680E-03 2501 0.369E-02 0.431E-01
RMM: 8 -0.160604503441E+04 0.35878E-04 -0.22727E-03 2507 0.271E-02 0.355E-01
RMM: 9 -0.160604133178E+04 0.37026E-02 -0.13553E-03 2537 0.194E-02 0.234E-01
RMM: 10 -0.160604016634E+04 0.11654E-02 -0.86194E-04 2498 0.180E-02 0.162E-01
RMM: 11 -0.160603986511E+04 0.30124E-03 -0.48411E-04 2471 0.146E-02 0.111E-01
RMM: 12 -0.160603976950E+04 0.95605E-04 -0.22647E-04 2380 0.101E-02 0.765E-02
RMM: 13 -0.160603969551E+04 0.73993E-04 -0.86861E-05 2304 0.605E-03 0.422E-02
RMM: 14 -0.160603966729E+04 0.28221E-04 -0.32266E-05 1666 0.353E-03 0.208E-02
RMM: 15 -0.160603966459E+04 0.26922E-05 -0.11324E-05 1373 0.214E-03
2012 T= 1548. E= -.14733773E+04 F= -.16060397E+04 E0= -.16060359E+04 EK= 0.57414E+02 SP= 0.75E+02 SK= 0.18E-01
Information: wavefunction orthogonal band 1196 0.8953
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160632823443E+04 -0.28857E+00 -0.13949E+00 2424 0.801E-01 0.585E-01
RMM: 2 -0.160643036408E+04 -0.10213E+00 -0.42204E-01 2945 0.317E-01 0.131E+00
RMM: 3 -0.160648649142E+04 -0.56127E-01 -0.58698E-02 2649 0.134E-01 0.209E+00
RMM: 4 -0.160674763008E+04 -0.26114E+00 -0.49805E-02 2579 0.111E-01 0.314E+00
RMM: 5 -0.160646703825E+04 0.28059E+00 -0.26947E-02 2516 0.900E-02 0.184E+00
RMM: 6 -0.160637897037E+04 0.88068E-01 -0.12488E-02 2512 0.648E-02 0.491E-01
RMM: 7 -0.160637641017E+04 0.25602E-02 -0.60708E-03 2567 0.417E-02 0.345E-01
RMM: 8 -0.160638345570E+04 -0.70455E-02 -0.43897E-03 2606 0.319E-02 0.529E-01
RMM: 9 -0.160637228041E+04 0.11175E-01 -0.19732E-03 2500 0.260E-02 0.188E-01
RMM: 10 -0.160637235780E+04 -0.77389E-04 -0.10084E-03 2472 0.204E-02 0.189E-01
RMM: 11 -0.160637203822E+04 0.31958E-03 -0.55093E-04 2457 0.156E-02 0.122E-01
RMM: 12 -0.160637183615E+04 0.20207E-03 -0.21238E-04 2374 0.100E-02 0.570E-02
RMM: 13 -0.160637178815E+04 0.48005E-04 -0.75183E-05 2186 0.546E-03 0.344E-02
RMM: 14 -0.160637177292E+04 0.15228E-04 -0.27824E-05 1618 0.323E-03 0.183E-02
RMM: 15 -0.160637177177E+04 0.11533E-05 -0.10986E-05 1376 0.205E-03
2013 T= 1549. E= -.14733871E+04 F= -.16063718E+04 E0= -.16063735E+04 EK= 0.57482E+02 SP= 0.75E+02 SK= 0.26E-01
Information: wavefunction orthogonal band 1205 0.8953
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160605166179E+04 0.32011E+00 -0.14551E+00 2422 0.816E-01 0.570E-01
RMM: 2 -0.160612758334E+04 -0.75922E-01 -0.44299E-01 2947 0.326E-01 0.109E+00
RMM: 3 -0.160626477302E+04 -0.13719E+00 -0.62571E-02 2663 0.138E-01 0.247E+00
RMM: 4 -0.160627066790E+04 -0.58949E-02 -0.29083E-02 2544 0.959E-02 0.226E+00
RMM: 5 -0.160611308298E+04 0.15758E+00 -0.12259E-02 2481 0.650E-02 0.103E+00
RMM: 6 -0.160610701377E+04 0.60692E-02 -0.75542E-03 2550 0.498E-02 0.417E-01
RMM: 7 -0.160610286578E+04 0.41480E-02 -0.32884E-03 2586 0.300E-02 0.366E-01
RMM: 8 -0.160609891565E+04 0.39501E-02 -0.15055E-03 2451 0.238E-02 0.201E-01
RMM: 9 -0.160609993834E+04 -0.10227E-02 -0.12303E-03 2532 0.215E-02 0.252E-01
RMM: 10 -0.160610215657E+04 -0.22182E-02 -0.13914E-03 2675 0.187E-02 0.293E-01
RMM: 11 -0.160609853518E+04 0.36214E-02 -0.75722E-04 2547 0.162E-02 0.136E-01
RMM: 12 -0.160609832012E+04 0.21506E-03 -0.22812E-04 2367 0.101E-02 0.512E-02
RMM: 13 -0.160609829192E+04 0.28202E-04 -0.65028E-05 2071 0.519E-03 0.270E-02
RMM: 14 -0.160609828386E+04 0.80611E-05 -0.28514E-05 1622 0.292E-03
2014 T= 1534. E= -.14733714E+04 F= -.16060983E+04 E0= -.16061066E+04 EK= 0.56924E+02 SP= 0.76E+02 SK= 0.35E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160525868264E+04 0.83961E+00 -0.15360E+00 2423 0.822E-01 0.567E-01
RMM: 2 -0.160531987824E+04 -0.61196E-01 -0.49110E-01 2958 0.336E-01 0.601E-01
RMM: 3 -0.160569011287E+04 -0.37023E+00 -0.74732E-02 2613 0.148E-01 0.369E+00
RMM: 4 -0.160546947546E+04 0.22064E+00 -0.39455E-02 2488 0.114E-01 0.207E+00
RMM: 5 -0.160541535346E+04 0.54122E-01 -0.19607E-02 2528 0.786E-02 0.186E+00
RMM: 6 -0.160531748889E+04 0.97865E-01 -0.10352E-02 2527 0.576E-02 0.527E-01
RMM: 7 -0.160531434514E+04 0.31438E-02 -0.45213E-03 2536 0.395E-02 0.324E-01
RMM: 8 -0.160531970886E+04 -0.53637E-02 -0.34350E-03 2564 0.297E-02 0.520E-01
RMM: 9 -0.160531107839E+04 0.86305E-02 -0.17041E-03 2501 0.241E-02 0.202E-01
RMM: 10 -0.160531090136E+04 0.17703E-03 -0.92040E-04 2489 0.191E-02 0.174E-01
RMM: 11 -0.160531092886E+04 -0.27502E-04 -0.65102E-04 2528 0.157E-02 0.155E-01
RMM: 12 -0.160531058916E+04 0.33971E-03 -0.26580E-04 2423 0.110E-02 0.485E-02
RMM: 13 -0.160531050852E+04 0.80634E-04 -0.80329E-05 2227 0.569E-03 0.326E-02
RMM: 14 -0.160531049938E+04 0.91390E-05 -0.32383E-05 1645 0.324E-03
2015 T= 1505. E= -.14733458E+04 F= -.16053105E+04 E0= -.16053259E+04 EK= 0.55834E+02 SP= 0.76E+02 SK= 0.39E-01
Information: wavefunction orthogonal band 1207 0.8974
Information: wavefunction orthogonal band 1209 0.8639
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160425316380E+04 0.10573E+01 -0.14866E+00 2423 0.819E-01 0.538E-01
RMM: 2 -0.160438295268E+04 -0.12979E+00 -0.47494E-01 2936 0.332E-01 0.172E+00
RMM: 3 -0.160435528259E+04 0.27670E-01 -0.59218E-02 2642 0.137E-01 0.141E+00
RMM: 4 -0.160438613512E+04 -0.30853E-01 -0.22043E-02 2593 0.842E-02 0.170E+00
RMM: 5 -0.160431419063E+04 0.71944E-01 -0.83754E-03 2501 0.526E-02 0.739E-01
RMM: 6 -0.160430650647E+04 0.76842E-02 -0.51843E-03 2540 0.411E-02 0.393E-01
RMM: 7 -0.160430655714E+04 -0.50666E-04 -0.27268E-03 2521 0.283E-02 0.364E-01
RMM: 8 -0.160430839279E+04 -0.18357E-02 -0.22356E-03 2611 0.236E-02 0.296E-01
RMM: 9 -0.160430481353E+04 0.35793E-02 -0.14428E-03 2586 0.190E-02 0.233E-01
RMM: 10 -0.160430307778E+04 0.17358E-02 -0.10042E-03 2574 0.187E-02 0.145E-01
RMM: 11 -0.160430264999E+04 0.42779E-03 -0.36615E-04 2442 0.127E-02 0.973E-02
RMM: 12 -0.160430254939E+04 0.10060E-03 -0.13010E-04 2312 0.768E-03 0.532E-02
RMM: 13 -0.160430250581E+04 0.43585E-04 -0.45445E-05 1810 0.440E-03 0.265E-02
RMM: 14 -0.160430249873E+04 0.70773E-05 -0.16214E-05 1414 0.259E-03
2016 T= 1470. E= -.14733111E+04 F= -.16043025E+04 E0= -.16043207E+04 EK= 0.54535E+02 SP= 0.76E+02 SK= 0.36E-01
Information: wavefunction orthogonal band 1199 0.8965
Information: wavefunction orthogonal band 1210 0.8803
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160346141934E+04 0.84109E+00 -0.13802E+00 2420 0.809E-01 0.558E-01
RMM: 2 -0.160371187147E+04 -0.25045E+00 -0.43268E-01 2922 0.323E-01 0.270E+00
RMM: 3 -0.160353365042E+04 0.17822E+00 -0.61665E-02 2608 0.140E-01 0.114E+00
RMM: 4 -0.160353623866E+04 -0.25882E-02 -0.24588E-02 2583 0.908E-02 0.932E-01
RMM: 5 -0.160352482921E+04 0.11409E-01 -0.97565E-03 2489 0.575E-02 0.829E-01
RMM: 6 -0.160352620162E+04 -0.13724E-02 -0.53914E-03 2556 0.378E-02 0.986E-01
RMM: 7 -0.160350657981E+04 0.19622E-01 -0.29915E-03 2491 0.328E-02 0.324E-01
RMM: 8 -0.160351615997E+04 -0.95802E-02 -0.36841E-03 2686 0.298E-02 0.430E-01
RMM: 9 -0.160350766842E+04 0.84916E-02 -0.24747E-03 2644 0.245E-02 0.275E-01
RMM: 10 -0.160350516756E+04 0.25009E-02 -0.10640E-03 2516 0.198E-02 0.148E-01
RMM: 11 -0.160350525255E+04 -0.84988E-04 -0.51693E-04 2467 0.143E-02 0.112E-01
RMM: 12 -0.160350492330E+04 0.32925E-03 -0.19673E-04 2379 0.892E-03 0.507E-02
RMM: 13 -0.160350484133E+04 0.81968E-04 -0.58468E-05 1985 0.499E-03 0.317E-02
RMM: 14 -0.160350482879E+04 0.12544E-04 -0.26874E-05 1594 0.301E-03 0.208E-02
RMM: 15 -0.160350482493E+04 0.38626E-05 -0.10147E-05 1373 0.197E-03
2017 T= 1441. E= -.14732922E+04 F= -.16035048E+04 E0= -.16035169E+04 EK= 0.53464E+02 SP= 0.77E+02 SK= 0.27E-01
Information: wavefunction orthogonal band 1203 0.8883
Information: wavefunction orthogonal band 1204 0.8925
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160320131390E+04 0.30351E+00 -0.13219E+00 2422 0.795E-01 0.546E-01
RMM: 2 -0.160333766060E+04 -0.13635E+00 -0.40267E-01 2939 0.312E-01 0.182E+00
RMM: 3 -0.160329586284E+04 0.41798E-01 -0.53103E-02 2637 0.130E-01 0.150E+00
RMM: 4 -0.160334464828E+04 -0.48785E-01 -0.32473E-02 2604 0.931E-02 0.131E+00
RMM: 5 -0.160333204561E+04 0.12603E-01 -0.14266E-02 2505 0.643E-02 0.189E+00
RMM: 6 -0.160324387886E+04 0.88167E-01 -0.59630E-03 2491 0.454E-02 0.433E-01
RMM: 7 -0.160324382066E+04 0.58207E-04 -0.37480E-03 2546 0.364E-02 0.326E-01
RMM: 8 -0.160325065128E+04 -0.68306E-02 -0.32053E-03 2623 0.281E-02 0.484E-01
RMM: 9 -0.160324359305E+04 0.70582E-02 -0.20704E-03 2585 0.246E-02 0.241E-01
RMM: 10 -0.160324280859E+04 0.78446E-03 -0.12379E-03 2561 0.204E-02 0.206E-01
RMM: 11 -0.160324225998E+04 0.54861E-03 -0.56117E-04 2471 0.154E-02 0.108E-01
RMM: 12 -0.160324209657E+04 0.16341E-03 -0.21417E-04 2391 0.974E-03 0.573E-02
RMM: 13 -0.160324203600E+04 0.60569E-04 -0.75053E-05 2189 0.555E-03 0.334E-02
RMM: 14 -0.160324202563E+04 0.10367E-04 -0.31218E-05 1657 0.325E-03 0.254E-02
RMM: 15 -0.160324201450E+04 0.11131E-04 -0.12669E-05 1374 0.220E-03 0.154E-02
RMM: 16 -0.160324201280E+04 0.16948E-05 -0.64533E-06 1367 0.157E-03
2018 T= 1428. E= -.14732831E+04 F= -.16032420E+04 E0= -.16032412E+04 EK= 0.52974E+02 SP= 0.77E+02 SK= 0.17E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160366434570E+04 -0.42233E+00 -0.12646E+00 2420 0.775E-01 0.547E-01
RMM: 2 -0.160370783306E+04 -0.43487E-01 -0.38294E-01 2947 0.302E-01 0.491E-01
RMM: 3 -0.160420074897E+04 -0.49292E+00 -0.69226E-02 2578 0.142E-01 0.407E+00
RMM: 4 -0.160378447121E+04 0.41628E+00 -0.34621E-02 2454 0.110E-01 0.137E+00
RMM: 5 -0.160381489635E+04 -0.30425E-01 -0.17076E-02 2568 0.727E-02 0.205E+00
RMM: 6 -0.160370991937E+04 0.10498E+00 -0.74388E-03 2491 0.486E-02 0.557E-01
RMM: 7 -0.160370677441E+04 0.31450E-02 -0.43320E-03 2516 0.393E-02 0.379E-01
RMM: 8 -0.160371124714E+04 -0.44727E-02 -0.29356E-03 2548 0.290E-02 0.489E-01
RMM: 9 -0.160370461168E+04 0.66355E-02 -0.17394E-03 2529 0.235E-02 0.228E-01
RMM: 10 -0.160370412991E+04 0.48177E-03 -0.99383E-04 2499 0.199E-02 0.171E-01
RMM: 11 -0.160370420753E+04 -0.77618E-04 -0.73561E-04 2534 0.164E-02 0.161E-01
RMM: 12 -0.160370370022E+04 0.50731E-03 -0.31465E-04 2457 0.117E-02 0.692E-02
RMM: 13 -0.160370358797E+04 0.11224E-03 -0.10526E-04 2308 0.661E-03 0.414E-02
RMM: 14 -0.160370357036E+04 0.17611E-04 -0.37914E-05 1691 0.367E-03 0.270E-02
RMM: 15 -0.160370356000E+04 0.10361E-04 -0.14955E-05 1385 0.237E-03 0.179E-02
RMM: 16 -0.160370355888E+04 0.11197E-05 -0.80864E-06 1373 0.178E-03
2019 T= 1436. E= -.14732890E+04 F= -.16037036E+04 E0= -.16036908E+04 EK= 0.53257E+02 SP= 0.77E+02 SK= 0.84E-02
Information: wavefunction orthogonal band 1204 0.8940
Information: wavefunction orthogonal band 1208 0.8959
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160479554564E+04 -0.10920E+01 -0.11950E+00 2421 0.758E-01 0.557E-01
RMM: 2 -0.160484749564E+04 -0.51950E-01 -0.35650E-01 2940 0.293E-01 0.797E-01
RMM: 3 -0.160512644125E+04 -0.27895E+00 -0.54382E-02 2620 0.128E-01 0.334E+00
RMM: 4 -0.160492444027E+04 0.20200E+00 -0.28434E-02 2479 0.979E-02 0.164E+00
RMM: 5 -0.160491646249E+04 0.79778E-02 -0.14061E-02 2510 0.676E-02 0.181E+00
RMM: 6 -0.160483591383E+04 0.80549E-01 -0.81617E-03 2501 0.528E-02 0.468E-01
RMM: 7 -0.160483329978E+04 0.26141E-02 -0.36565E-03 2511 0.370E-02 0.322E-01
RMM: 8 -0.160483250419E+04 0.79558E-03 -0.12934E-03 2439 0.231E-02 0.232E-01
RMM: 9 -0.160483630892E+04 -0.38047E-02 -0.15967E-03 2622 0.210E-02 0.323E-01
RMM: 10 -0.160483489216E+04 0.14168E-02 -0.14480E-03 2667 0.181E-02 0.272E-01
RMM: 11 -0.160483191431E+04 0.29779E-02 -0.68485E-04 2528 0.162E-02 0.105E-01
RMM: 12 -0.160483177948E+04 0.13483E-03 -0.22638E-04 2392 0.982E-03 0.456E-02
RMM: 13 -0.160483174646E+04 0.33024E-04 -0.70418E-05 2135 0.498E-03 0.347E-02
RMM: 14 -0.160483170895E+04 0.37512E-04 -0.27148E-05 1616 0.295E-03 0.168E-02
RMM: 15 -0.160483170732E+04 0.16260E-05 -0.95826E-06 1372 0.194E-03
2020 T= 1462. E= -.14733224E+04 F= -.16048317E+04 E0= -.16048150E+04 EK= 0.54235E+02 SP= 0.77E+02 SK= 0.40E-02
Information: wavefunction orthogonal band 1209 0.8623
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160621437565E+04 -0.13827E+01 -0.11591E+00 2420 0.751E-01 0.579E-01
RMM: 2 -0.160631065259E+04 -0.96277E-01 -0.33544E-01 2922 0.289E-01 0.143E+00
RMM: 3 -0.160637109664E+04 -0.60444E-01 -0.50175E-02 2621 0.125E-01 0.222E+00
RMM: 4 -0.160636311040E+04 0.79862E-02 -0.37500E-02 2527 0.103E-01 0.207E+00
RMM: 5 -0.160626949792E+04 0.93612E-01 -0.15018E-02 2469 0.760E-02 0.949E-01
RMM: 6 -0.160627259227E+04 -0.30943E-02 -0.67287E-03 2609 0.422E-02 0.849E-01
RMM: 7 -0.160625044204E+04 0.22150E-01 -0.41074E-03 2512 0.363E-02 0.342E-01
RMM: 8 -0.160624929642E+04 0.11456E-02 -0.15722E-03 2442 0.262E-02 0.245E-01
RMM: 9 -0.160625205696E+04 -0.27605E-02 -0.15957E-03 2593 0.214E-02 0.331E-01
RMM: 10 -0.160624963375E+04 0.24232E-02 -0.11881E-03 2579 0.187E-02 0.239E-01
RMM: 11 -0.160624843544E+04 0.11983E-02 -0.56909E-04 2487 0.152E-02 0.130E-01
RMM: 12 -0.160624803759E+04 0.39785E-03 -0.21068E-04 2356 0.973E-03 0.660E-02
RMM: 13 -0.160624797689E+04 0.60700E-04 -0.69973E-05 2197 0.546E-03 0.345E-02
RMM: 14 -0.160624797109E+04 0.58002E-05 -0.27369E-05 1606 0.307E-03
2021 T= 1497. E= -.14733691E+04 F= -.16062480E+04 E0= -.16062369E+04 EK= 0.55518E+02 SP= 0.77E+02 SK= 0.27E-02
Information: wavefunction orthogonal band 1210 0.8955
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160738114321E+04 -0.11332E+01 -0.12155E+00 2420 0.770E-01 0.610E-01
RMM: 2 -0.160753643348E+04 -0.15529E+00 -0.34604E-01 2915 0.297E-01 0.211E+00
RMM: 3 -0.160749533972E+04 0.41094E-01 -0.55462E-02 2593 0.132E-01 0.177E+00
RMM: 4 -0.160745820492E+04 0.37135E-01 -0.20736E-02 2607 0.825E-02 0.106E+00
RMM: 5 -0.160745468418E+04 0.35207E-02 -0.88289E-03 2522 0.515E-02 0.136E+00
RMM: 6 -0.160742028437E+04 0.34400E-01 -0.58374E-03 2509 0.445E-02 0.376E-01
RMM: 7 -0.160742084977E+04 -0.56540E-03 -0.33102E-03 2515 0.319E-02 0.441E-01
RMM: 8 -0.160741735783E+04 0.34919E-02 -0.17783E-03 2483 0.256E-02 0.271E-01
RMM: 9 -0.160742482226E+04 -0.74644E-02 -0.20912E-03 2671 0.222E-02 0.383E-01
RMM: 10 -0.160741665823E+04 0.81640E-02 -0.14537E-03 2641 0.197E-02 0.206E-01
RMM: 11 -0.160741624016E+04 0.41806E-03 -0.56885E-04 2483 0.151E-02 0.143E-01
RMM: 12 -0.160741588158E+04 0.35858E-03 -0.20812E-04 2359 0.971E-03 0.673E-02
RMM: 13 -0.160741580203E+04 0.79558E-04 -0.64775E-05 2172 0.538E-03 0.343E-02
RMM: 14 -0.160741578607E+04 0.15957E-04 -0.24555E-05 1561 0.297E-03 0.167E-02
RMM: 15 -0.160741578550E+04 0.57148E-06 -0.87292E-06 1371 0.187E-03
2022 T= 1525. E= -.14734058E+04 F= -.16074158E+04 E0= -.16074161E+04 EK= 0.56565E+02 SP= 0.77E+02 SK= 0.33E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160785454157E+04 -0.43876E+00 -0.13348E+00 2422 0.800E-01 0.600E-01
RMM: 2 -0.160796168826E+04 -0.10715E+00 -0.38248E-01 2919 0.311E-01 0.166E+00
RMM: 3 -0.160800129740E+04 -0.39609E-01 -0.56520E-02 2608 0.134E-01 0.201E+00
RMM: 4 -0.160797379726E+04 0.27500E-01 -0.31268E-02 2564 0.971E-02 0.192E+00
RMM: 5 -0.160794670576E+04 0.27092E-01 -0.15146E-02 2494 0.729E-02 0.136E+00
RMM: 6 -0.160790673836E+04 0.39967E-01 -0.63868E-03 2526 0.439E-02 0.563E-01
RMM: 7 -0.160789632196E+04 0.10416E-01 -0.32188E-03 2479 0.347E-02 0.360E-01
RMM: 8 -0.160790301193E+04 -0.66900E-02 -0.32175E-03 2601 0.293E-02 0.504E-01
RMM: 9 -0.160789404957E+04 0.89624E-02 -0.16611E-03 2521 0.235E-02 0.180E-01
RMM: 10 -0.160789443418E+04 -0.38461E-03 -0.10910E-03 2539 0.197E-02 0.190E-01
RMM: 11 -0.160789379072E+04 0.64346E-03 -0.51980E-04 2472 0.148E-02 0.123E-01
RMM: 12 -0.160789358250E+04 0.20822E-03 -0.20290E-04 2354 0.948E-03 0.540E-02
RMM: 13 -0.160789353208E+04 0.50422E-04 -0.63298E-05 2086 0.506E-03 0.342E-02
RMM: 14 -0.160789351692E+04 0.15159E-04 -0.28643E-05 1621 0.307E-03 0.213E-02
RMM: 15 -0.160789350826E+04 0.86567E-05 -0.10030E-05 1373 0.200E-03
2023 T= 1534. E= -.14734158E+04 F= -.16078935E+04 E0= -.16079059E+04 EK= 0.56924E+02 SP= 0.78E+02 SK= 0.55E-02
Information: wavefunction orthogonal band 1209 0.8994
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160749919086E+04 0.39433E+00 -0.13793E+00 2424 0.808E-01 0.594E-01
RMM: 2 -0.160755470092E+04 -0.55510E-01 -0.40158E-01 2930 0.319E-01 0.795E-01
RMM: 3 -0.160786583252E+04 -0.31113E+00 -0.63972E-02 2613 0.140E-01 0.343E+00
RMM: 4 -0.160758922029E+04 0.27661E+00 -0.29833E-02 2471 0.103E-01 0.132E+00
RMM: 5 -0.160754620505E+04 0.43015E-01 -0.11308E-02 2484 0.672E-02 0.664E-01
RMM: 6 -0.160759282283E+04 -0.46618E-01 -0.76097E-03 2616 0.425E-02 0.128E+00
RMM: 7 -0.160754628530E+04 0.46538E-01 -0.47142E-03 2530 0.365E-02 0.446E-01
RMM: 8 -0.160754847328E+04 -0.21880E-02 -0.29079E-03 2550 0.305E-02 0.411E-01
RMM: 9 -0.160754243059E+04 0.60427E-02 -0.18426E-03 2563 0.223E-02 0.213E-01
RMM: 10 -0.160754120226E+04 0.12283E-02 -0.10115E-03 2500 0.196E-02 0.164E-01
RMM: 11 -0.160754091243E+04 0.28983E-03 -0.56427E-04 2476 0.154E-02 0.143E-01
RMM: 12 -0.160754061654E+04 0.29589E-03 -0.22686E-04 2376 0.104E-02 0.621E-02
RMM: 13 -0.160754059279E+04 0.23746E-04 -0.79321E-05 2259 0.586E-03 0.426E-02
RMM: 14 -0.160754057660E+04 0.16196E-04 -0.28618E-05 1633 0.339E-03 0.227E-02
RMM: 15 -0.160754057129E+04 0.53075E-05 -0.10770E-05 1370 0.206E-03
2024 T= 1521. E= -.14734083E+04 F= -.16075406E+04 E0= -.16075641E+04 EK= 0.56438E+02 SP= 0.78E+02 SK= 0.80E-02
Information: wavefunction orthogonal band 1207 0.8797
Information: wavefunction orthogonal band 1209 0.8994
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160648796444E+04 0.10526E+01 -0.13860E+00 2422 0.817E-01 0.551E-01
RMM: 2 -0.160681002279E+04 -0.32206E+00 -0.40473E-01 2890 0.327E-01 0.315E+00
RMM: 3 -0.160654595536E+04 0.26407E+00 -0.64757E-02 2589 0.145E-01 0.942E-01
RMM: 4 -0.160663504242E+04 -0.89087E-01 -0.34027E-02 2572 0.102E-01 0.240E+00
RMM: 5 -0.160660853865E+04 0.26504E-01 -0.17960E-02 2521 0.740E-02 0.138E+00
RMM: 6 -0.160653517804E+04 0.73361E-01 -0.75293E-03 2513 0.500E-02 0.411E-01
RMM: 7 -0.160653176646E+04 0.34116E-02 -0.35539E-03 2497 0.350E-02 0.383E-01
RMM: 8 -0.160653790543E+04 -0.61390E-02 -0.38498E-03 2634 0.304E-02 0.465E-01
RMM: 9 -0.160652990847E+04 0.79970E-02 -0.23714E-03 2596 0.254E-02 0.219E-01
RMM: 10 -0.160652854524E+04 0.13632E-02 -0.10328E-03 2485 0.200E-02 0.146E-01
RMM: 11 -0.160652834071E+04 0.20453E-03 -0.46280E-04 2433 0.139E-02 0.100E-01
RMM: 12 -0.160652812771E+04 0.21300E-03 -0.16884E-04 2329 0.866E-03 0.492E-02
RMM: 13 -0.160652809048E+04 0.37233E-04 -0.64485E-05 2071 0.481E-03 0.304E-02
RMM: 14 -0.160652807324E+04 0.17238E-04 -0.22752E-05 1548 0.286E-03 0.202E-02
RMM: 15 -0.160652806979E+04 0.34474E-05 -0.91422E-06 1373 0.189E-03
2025 T= 1490. E= -.14733821E+04 F= -.16065281E+04 E0= -.16065622E+04 EK= 0.55293E+02 SP= 0.78E+02 SK= 0.86E-02
Information: wavefunction orthogonal band 1205 0.8833
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160527437703E+04 0.12537E+01 -0.14421E+00 2422 0.849E-01 0.566E-01
RMM: 2 -0.160587591050E+04 -0.60153E+00 -0.42176E-01 2873 0.335E-01 0.436E+00
RMM: 3 -0.160532498413E+04 0.55093E+00 -0.78860E-02 2548 0.160E-01 0.836E-01
RMM: 4 -0.160554733400E+04 -0.22235E+00 -0.45030E-02 2641 0.108E-01 0.222E+00
RMM: 5 -0.160535902013E+04 0.18831E+00 -0.18238E-02 2478 0.740E-02 0.145E+00
RMM: 6 -0.160531923904E+04 0.39781E-01 -0.10524E-02 2532 0.569E-02 0.441E-01
RMM: 7 -0.160531743856E+04 0.18005E-02 -0.43214E-03 2514 0.382E-02 0.400E-01
RMM: 8 -0.160532563004E+04 -0.81915E-02 -0.44182E-03 2650 0.323E-02 0.501E-01
RMM: 9 -0.160531635818E+04 0.92719E-02 -0.26129E-03 2583 0.272E-02 0.233E-01
RMM: 10 -0.160531463433E+04 0.17239E-02 -0.11853E-03 2486 0.214E-02 0.158E-01
RMM: 11 -0.160531445754E+04 0.17679E-03 -0.47404E-04 2433 0.145E-02 0.108E-01
RMM: 12 -0.160531424654E+04 0.21099E-03 -0.18968E-04 2323 0.890E-03 0.533E-02
RMM: 13 -0.160531419427E+04 0.52277E-04 -0.61113E-05 2066 0.510E-03 0.305E-02
RMM: 14 -0.160531418719E+04 0.70749E-05 -0.34127E-05 1670 0.313E-03
2026 T= 1455. E= -.14733310E+04 F= -.16053142E+04 E0= -.16053571E+04 EK= 0.53984E+02 SP= 0.78E+02 SK= 0.60E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160447660343E+04 0.83759E+00 -0.14547E+00 2421 0.858E-01 0.588E-01
RMM: 2 -0.160473560893E+04 -0.25901E+00 -0.40634E-01 2920 0.326E-01 0.269E+00
RMM: 3 -0.160455130798E+04 0.18430E+00 -0.62875E-02 2586 0.143E-01 0.122E+00
RMM: 4 -0.160479299711E+04 -0.24169E+00 -0.40594E-02 2631 0.992E-02 0.234E+00
RMM: 5 -0.160456509493E+04 0.22790E+00 -0.18718E-02 2501 0.746E-02 0.143E+00
RMM: 6 -0.160452160206E+04 0.43493E-01 -0.10385E-02 2540 0.556E-02 0.417E-01
RMM: 7 -0.160452182526E+04 -0.22321E-03 -0.59472E-03 2566 0.407E-02 0.400E-01
RMM: 8 -0.160452681752E+04 -0.49923E-02 -0.37604E-03 2548 0.327E-02 0.476E-01
RMM: 9 -0.160452030324E+04 0.65143E-02 -0.25436E-03 2554 0.273E-02 0.318E-01
RMM: 10 -0.160451727067E+04 0.30326E-02 -0.13743E-03 2495 0.230E-02 0.146E-01
RMM: 11 -0.160451712678E+04 0.14389E-03 -0.48249E-04 2429 0.148E-02 0.107E-01
RMM: 12 -0.160451695443E+04 0.17235E-03 -0.17380E-04 2325 0.888E-03 0.605E-02
RMM: 13 -0.160451690935E+04 0.45072E-04 -0.65684E-05 2126 0.516E-03 0.351E-02
RMM: 14 -0.160451689645E+04 0.12908E-04 -0.25119E-05 1592 0.316E-03 0.203E-02
RMM: 15 -0.160451689298E+04 0.34650E-05 -0.10394E-05 1372 0.203E-03
2027 T= 1432. E= -.14733045E+04 F= -.16045169E+04 E0= -.16045640E+04 EK= 0.53109E+02 SP= 0.78E+02 SK= 0.21E-02
Information: wavefunction orthogonal band 1210 0.8642
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160445180963E+04 0.65087E-01 -0.14391E+00 2424 0.838E-01 0.594E-01
RMM: 2 -0.160451202459E+04 -0.60215E-01 -0.41310E-01 2944 0.318E-01 0.882E-01
RMM: 3 -0.160479395004E+04 -0.28193E+00 -0.66028E-02 2612 0.142E-01 0.326E+00
RMM: 4 -0.160459098075E+04 0.20297E+00 -0.34868E-02 2502 0.106E-01 0.219E+00
RMM: 5 -0.160458707235E+04 0.39084E-02 -0.17809E-02 2516 0.769E-02 0.157E+00
RMM: 6 -0.160451438553E+04 0.72687E-01 -0.96103E-03 2520 0.535E-02 0.640E-01
RMM: 7 -0.160449644634E+04 0.17939E-01 -0.46072E-03 2484 0.405E-02 0.319E-01
RMM: 8 -0.160450542343E+04 -0.89771E-02 -0.33755E-03 2553 0.310E-02 0.470E-01
RMM: 9 -0.160449674994E+04 0.86735E-02 -0.23624E-03 2570 0.250E-02 0.295E-01
RMM: 10 -0.160449519968E+04 0.15503E-02 -0.12671E-03 2515 0.221E-02 0.188E-01
RMM: 11 -0.160449464604E+04 0.55364E-03 -0.55886E-04 2432 0.161E-02 0.106E-01
RMM: 12 -0.160449454294E+04 0.10310E-03 -0.21179E-04 2379 0.978E-03 0.764E-02
RMM: 13 -0.160449445588E+04 0.87062E-04 -0.76638E-05 2224 0.564E-03 0.318E-02
RMM: 14 -0.160449444844E+04 0.74393E-05 -0.29865E-05 1632 0.320E-03
2028 T= 1429. E= -.14733219E+04 F= -.16044944E+04 E0= -.16045398E+04 EK= 0.53026E+02 SP= 0.78E+02 SK= 0.61E-04
Information: wavefunction orthogonal band 1204 0.8912
Information: wavefunction orthogonal band 1207 0.8997
Information: wavefunction orthogonal band 1208 0.8819
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160505012944E+04 -0.55567E+00 -0.13151E+00 2422 0.811E-01 0.599E-01
RMM: 2 -0.160517838055E+04 -0.12825E+00 -0.36443E-01 2919 0.306E-01 0.176E+00
RMM: 3 -0.160517919106E+04 -0.81051E-03 -0.57316E-02 2598 0.135E-01 0.185E+00
RMM: 4 -0.160537712281E+04 -0.19793E+00 -0.43982E-02 2619 0.102E-01 0.228E+00
RMM: 5 -0.160514932397E+04 0.22780E+00 -0.19481E-02 2506 0.764E-02 0.189E+00
RMM: 6 -0.160509296681E+04 0.56357E-01 -0.13444E-02 2546 0.643E-02 0.533E-01
RMM: 7 -0.160509053529E+04 0.24315E-02 -0.47584E-03 2537 0.390E-02 0.292E-01
RMM: 8 -0.160510077392E+04 -0.10239E-01 -0.37356E-03 2558 0.302E-02 0.567E-01
RMM: 9 -0.160508798650E+04 0.12787E-01 -0.22862E-03 2534 0.268E-02 0.213E-01
RMM: 10 -0.160508775228E+04 0.23421E-03 -0.10046E-03 2469 0.205E-02 0.177E-01
RMM: 11 -0.160508759984E+04 0.15244E-03 -0.52142E-04 2456 0.151E-02 0.126E-01
RMM: 12 -0.160508742119E+04 0.17865E-03 -0.20925E-04 2349 0.100E-02 0.517E-02
RMM: 13 -0.160508738464E+04 0.36549E-04 -0.77773E-05 2215 0.547E-03 0.343E-02
RMM: 14 -0.160508737919E+04 0.54492E-05 -0.28446E-05 1627 0.323E-03
2029 T= 1445. E= -.14733681E+04 F= -.16050874E+04 E0= -.16051273E+04 EK= 0.53591E+02 SP= 0.78E+02 SK= 0.73E-03
Information: wavefunction orthogonal band 1205 0.8875
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160572338185E+04 -0.63600E+00 -0.13584E+00 2422 0.835E-01 0.619E-01
RMM: 2 -0.160587306538E+04 -0.14968E+00 -0.34411E-01 2885 0.313E-01 0.198E+00
RMM: 3 -0.160583165614E+04 0.41409E-01 -0.58489E-02 2626 0.135E-01 0.168E+00
RMM: 4 -0.160583667593E+04 -0.50198E-02 -0.27350E-02 2511 0.953E-02 0.186E+00
RMM: 5 -0.160581813044E+04 0.18545E-01 -0.12544E-02 2495 0.653E-02 0.130E+00
RMM: 6 -0.160576686005E+04 0.51270E-01 -0.61745E-03 2509 0.441E-02 0.488E-01
RMM: 7 -0.160576117519E+04 0.56849E-02 -0.34530E-03 2496 0.350E-02 0.330E-01
RMM: 8 -0.160576692996E+04 -0.57548E-02 -0.25060E-03 2554 0.269E-02 0.386E-01
RMM: 9 -0.160576223664E+04 0.46933E-02 -0.21229E-03 2617 0.229E-02 0.290E-01
RMM: 10 -0.160575977480E+04 0.24618E-02 -0.12046E-03 2542 0.205E-02 0.162E-01
RMM: 11 -0.160575923557E+04 0.53923E-03 -0.42084E-04 2421 0.140E-02 0.690E-02
RMM: 12 -0.160575918857E+04 0.46999E-04 -0.13583E-04 2323 0.793E-03 0.451E-02
RMM: 13 -0.160575917589E+04 0.12673E-04 -0.52815E-05 1911 0.433E-03 0.322E-02
RMM: 14 -0.160575916366E+04 0.12231E-04 -0.22190E-05 1534 0.284E-03 0.168E-02
RMM: 15 -0.160575916137E+04 0.22952E-05 -0.90631E-06 1372 0.185E-03
2030 T= 1464. E= -.14734044E+04 F= -.16057592E+04 E0= -.16057928E+04 EK= 0.54295E+02 SP= 0.78E+02 SK= 0.27E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160603996749E+04 -0.28080E+00 -0.15478E+00 2421 0.888E-01 0.635E-01
RMM: 2 -0.160611450196E+04 -0.74534E-01 -0.38681E-01 2897 0.337E-01 0.111E+00
RMM: 3 -0.160627629935E+04 -0.16180E+00 -0.66482E-02 2613 0.144E-01 0.280E+00
RMM: 4 -0.160628572329E+04 -0.94239E-02 -0.39272E-02 2486 0.114E-01 0.279E+00
RMM: 5 -0.160618916282E+04 0.96560E-01 -0.19796E-02 2497 0.798E-02 0.173E+00
RMM: 6 -0.160608501148E+04 0.10415E+00 -0.97840E-03 2515 0.577E-02 0.388E-01
RMM: 7 -0.160609066710E+04 -0.56556E-02 -0.53322E-03 2584 0.385E-02 0.474E-01
RMM: 8 -0.160608697393E+04 0.36932E-02 -0.32949E-03 2527 0.294E-02 0.448E-01
RMM: 9 -0.160608121434E+04 0.57596E-02 -0.19545E-03 2521 0.264E-02 0.252E-01
RMM: 10 -0.160608081069E+04 0.40366E-03 -0.12164E-03 2500 0.223E-02 0.183E-01
RMM: 11 -0.160608074448E+04 0.66212E-04 -0.67109E-04 2462 0.174E-02 0.105E-01
RMM: 12 -0.160608049364E+04 0.25083E-03 -0.28680E-04 2432 0.110E-02 0.736E-02
RMM: 13 -0.160608034756E+04 0.14609E-03 -0.82593E-05 2257 0.601E-03 0.359E-02
RMM: 14 -0.160608032681E+04 0.20752E-04 -0.32982E-05 1658 0.334E-03 0.238E-02
RMM: 15 -0.160608032315E+04 0.36553E-05 -0.12844E-05 1376 0.227E-03
2031 T= 1475. E= -.14734060E+04 F= -.16060803E+04 E0= -.16061082E+04 EK= 0.54716E+02 SP= 0.78E+02 SK= 0.48E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160599214800E+04 0.88179E-01 -0.16780E+00 2421 0.916E-01 0.633E-01
RMM: 2 -0.160605024863E+04 -0.58101E-01 -0.43517E-01 2898 0.353E-01 0.774E-01
RMM: 3 -0.160648760997E+04 -0.43736E+00 -0.81247E-02 2606 0.157E-01 0.402E+00
RMM: 4 -0.160626601661E+04 0.22159E+00 -0.39628E-02 2501 0.113E-01 0.226E+00
RMM: 5 -0.160608125841E+04 0.18476E+00 -0.17798E-02 2522 0.767E-02 0.156E+00
RMM: 6 -0.160604785643E+04 0.33402E-01 -0.11803E-02 2543 0.596E-02 0.514E-01
RMM: 7 -0.160603975364E+04 0.81028E-02 -0.42453E-03 2485 0.388E-02 0.340E-01
RMM: 8 -0.160604255912E+04 -0.28055E-02 -0.25859E-03 2554 0.282E-02 0.317E-01
RMM: 9 -0.160604184753E+04 0.71159E-03 -0.20395E-03 2570 0.229E-02 0.345E-01
RMM: 10 -0.160603831457E+04 0.35330E-02 -0.12130E-03 2529 0.212E-02 0.170E-01
RMM: 11 -0.160603851628E+04 -0.20171E-03 -0.82248E-04 2533 0.178E-02 0.161E-01
RMM: 12 -0.160603807246E+04 0.44382E-03 -0.35422E-04 2457 0.124E-02 0.750E-02
RMM: 13 -0.160603797800E+04 0.94457E-04 -0.99539E-05 2311 0.663E-03 0.357E-02
RMM: 14 -0.160603796524E+04 0.12767E-04 -0.37629E-05 1704 0.361E-03 0.250E-02
RMM: 15 -0.160603796233E+04 0.29078E-05 -0.14725E-05 1383 0.237E-03
2032 T= 1478. E= -.14733912E+04 F= -.16060380E+04 E0= -.16060612E+04 EK= 0.54813E+02 SP= 0.78E+02 SK= 0.68E-02
Information: wavefunction orthogonal band 1208 0.8873
Information: wavefunction orthogonal band 1210 0.8874
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160579114552E+04 0.24682E+00 -0.15924E+00 2420 0.892E-01 0.622E-01
RMM: 2 -0.160584914337E+04 -0.57998E-01 -0.43569E-01 2912 0.343E-01 0.912E-01
RMM: 3 -0.160623458196E+04 -0.38544E+00 -0.75747E-02 2602 0.154E-01 0.390E+00
RMM: 4 -0.160598339662E+04 0.25119E+00 -0.43631E-02 2544 0.113E-01 0.262E+00
RMM: 5 -0.160596385225E+04 0.19544E-01 -0.24410E-02 2525 0.893E-02 0.183E+00
RMM: 6 -0.160585202364E+04 0.11183E+00 -0.10506E-02 2493 0.583E-02 0.658E-01
RMM: 7 -0.160584106830E+04 0.10955E-01 -0.55916E-03 2542 0.431E-02 0.365E-01
RMM: 8 -0.160585091722E+04 -0.98489E-02 -0.47456E-03 2594 0.337E-02 0.589E-01
RMM: 9 -0.160583717744E+04 0.13740E-01 -0.23820E-03 2517 0.280E-02 0.224E-01
RMM: 10 -0.160583709450E+04 0.82938E-04 -0.13601E-03 2511 0.228E-02 0.178E-01
RMM: 11 -0.160583700110E+04 0.93407E-04 -0.72375E-04 2470 0.176E-02 0.141E-01
RMM: 12 -0.160583674628E+04 0.25482E-03 -0.31879E-04 2441 0.118E-02 0.825E-02
RMM: 13 -0.160583659501E+04 0.15127E-03 -0.10088E-04 2306 0.664E-03 0.434E-02
RMM: 14 -0.160583657034E+04 0.24673E-04 -0.38344E-05 1705 0.371E-03 0.251E-02
RMM: 15 -0.160583656796E+04 0.23796E-05 -0.13993E-05 1377 0.234E-03
2033 T= 1476. E= -.14733812E+04 F= -.16058366E+04 E0= -.16058560E+04 EK= 0.54766E+02 SP= 0.78E+02 SK= 0.91E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160551868382E+04 0.31789E+00 -0.14899E+00 2420 0.858E-01 0.613E-01
RMM: 2 -0.160562483672E+04 -0.10615E+00 -0.42859E-01 2928 0.331E-01 0.154E+00
RMM: 3 -0.160571127086E+04 -0.86434E-01 -0.62377E-02 2625 0.140E-01 0.237E+00
RMM: 4 -0.160570144727E+04 0.98236E-02 -0.46970E-02 2627 0.106E-01 0.154E+00
RMM: 5 -0.160566950416E+04 0.31943E-01 -0.20696E-02 2506 0.769E-02 0.194E+00
RMM: 6 -0.160557033319E+04 0.99171E-01 -0.77808E-03 2496 0.505E-02 0.654E-01
RMM: 7 -0.160556402484E+04 0.63084E-02 -0.59076E-03 2591 0.408E-02 0.261E-01
RMM: 8 -0.160556357966E+04 0.44518E-03 -0.18034E-03 2483 0.257E-02 0.194E-01
RMM: 9 -0.160556456067E+04 -0.98101E-03 -0.12167E-03 2483 0.216E-02 0.195E-01
RMM: 10 -0.160556799851E+04 -0.34378E-02 -0.14989E-03 2669 0.186E-02 0.308E-01
RMM: 11 -0.160556336025E+04 0.46383E-02 -0.87325E-04 2563 0.164E-02 0.132E-01
RMM: 12 -0.160556314900E+04 0.21125E-03 -0.31570E-04 2443 0.107E-02 0.668E-02
RMM: 13 -0.160556303502E+04 0.11398E-03 -0.86829E-05 2272 0.610E-03 0.330E-02
RMM: 14 -0.160556302260E+04 0.12423E-04 -0.37982E-05 1683 0.355E-03 0.239E-02
RMM: 15 -0.160556301849E+04 0.41097E-05 -0.13949E-05 1402 0.229E-03
2034 T= 1473. E= -.14733939E+04 F= -.16055630E+04 E0= -.16055791E+04 EK= 0.54646E+02 SP= 0.78E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 1209 0.8943
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160503451135E+04 0.52851E+00 -0.14719E+00 2422 0.843E-01 0.582E-01
RMM: 2 -0.160513433808E+04 -0.99827E-01 -0.42954E-01 2938 0.327E-01 0.136E+00
RMM: 3 -0.160518709055E+04 -0.52752E-01 -0.59121E-02 2661 0.135E-01 0.209E+00
RMM: 4 -0.160538515086E+04 -0.19806E+00 -0.46013E-02 2523 0.114E-01 0.371E+00
RMM: 5 -0.160520418992E+04 0.18096E+00 -0.27373E-02 2526 0.904E-02 0.169E+00
RMM: 6 -0.160508242097E+04 0.12177E+00 -0.10476E-02 2477 0.630E-02 0.404E-01
RMM: 7 -0.160508179613E+04 0.62484E-03 -0.53951E-03 2567 0.398E-02 0.372E-01
RMM: 8 -0.160508066799E+04 0.11281E-02 -0.19576E-03 2430 0.276E-02 0.249E-01
RMM: 9 -0.160508744481E+04 -0.67768E-02 -0.23236E-03 2642 0.232E-02 0.366E-01
RMM: 10 -0.160507987142E+04 0.75734E-02 -0.16464E-03 2627 0.212E-02 0.193E-01
RMM: 11 -0.160507915514E+04 0.71628E-03 -0.64627E-04 2476 0.166E-02 0.117E-01
RMM: 12 -0.160507892498E+04 0.23016E-03 -0.24182E-04 2397 0.105E-02 0.662E-02
RMM: 13 -0.160507887944E+04 0.45538E-04 -0.79868E-05 2241 0.569E-03 0.370E-02
RMM: 14 -0.160507885168E+04 0.27765E-04 -0.31502E-05 1666 0.352E-03 0.209E-02
RMM: 15 -0.160507884689E+04 0.47912E-05 -0.13547E-05 1380 0.228E-03
2035 T= 1465. E= -.14733872E+04 F= -.16050788E+04 E0= -.16050909E+04 EK= 0.54358E+02 SP= 0.77E+02 SK= 0.16E-01
Information: wavefunction orthogonal band 1203 0.8390
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160437123562E+04 0.70762E+00 -0.14691E+00 2420 0.844E-01 0.584E-01
RMM: 2 -0.160443006117E+04 -0.58826E-01 -0.41258E-01 2928 0.326E-01 0.794E-01
RMM: 3 -0.160471003870E+04 -0.27998E+00 -0.64394E-02 2633 0.140E-01 0.330E+00
RMM: 4 -0.160469930874E+04 0.10730E-01 -0.40249E-02 2524 0.109E-01 0.273E+00
RMM: 5 -0.160448478618E+04 0.21452E+00 -0.20010E-02 2497 0.809E-02 0.181E+00
RMM: 6 -0.160442057674E+04 0.64209E-01 -0.11380E-02 2516 0.616E-02 0.469E-01
RMM: 7 -0.160441627813E+04 0.42986E-02 -0.36688E-03 2498 0.374E-02 0.379E-01
RMM: 8 -0.160442943551E+04 -0.13157E-01 -0.39595E-03 2612 0.304E-02 0.559E-01
RMM: 9 -0.160441455194E+04 0.14884E-01 -0.22480E-03 2555 0.261E-02 0.222E-01
RMM: 10 -0.160441464375E+04 -0.91810E-04 -0.13483E-03 2529 0.227E-02 0.193E-01
RMM: 11 -0.160441450835E+04 0.13541E-03 -0.70334E-04 2473 0.173E-02 0.123E-01
RMM: 12 -0.160441416371E+04 0.34464E-03 -0.29017E-04 2440 0.109E-02 0.773E-02
RMM: 13 -0.160441398334E+04 0.18037E-03 -0.89828E-05 2305 0.624E-03 0.337E-02
RMM: 14 -0.160441397098E+04 0.12359E-04 -0.34558E-05 1671 0.356E-03 0.216E-02
RMM: 15 -0.160441397226E+04 -0.12813E-05 -0.13128E-05 1375 0.224E-03
2036 T= 1454. E= -.14733576E+04 F= -.16044140E+04 E0= -.16044217E+04 EK= 0.53942E+02 SP= 0.77E+02 SK= 0.22E-01
Information: wavefunction orthogonal band 1207 0.8552
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160384315270E+04 0.57082E+00 -0.14502E+00 2420 0.832E-01 0.570E-01
RMM: 2 -0.160392693308E+04 -0.83780E-01 -0.41550E-01 2926 0.324E-01 0.138E+00
RMM: 3 -0.160402585858E+04 -0.98926E-01 -0.58248E-02 2647 0.135E-01 0.233E+00
RMM: 4 -0.160409566837E+04 -0.69810E-01 -0.30255E-02 2555 0.948E-02 0.304E+00
RMM: 5 -0.160390770014E+04 0.18797E+00 -0.15053E-02 2500 0.712E-02 0.798E-01
RMM: 6 -0.160389801639E+04 0.96838E-02 -0.69421E-03 2526 0.484E-02 0.503E-01
RMM: 7 -0.160388798271E+04 0.10034E-01 -0.33258E-03 2483 0.337E-02 0.376E-01
RMM: 8 -0.160389141393E+04 -0.34312E-02 -0.22755E-03 2529 0.275E-02 0.338E-01
RMM: 9 -0.160388931027E+04 0.21037E-02 -0.18813E-03 2598 0.218E-02 0.304E-01
RMM: 10 -0.160388639367E+04 0.29166E-02 -0.12991E-03 2557 0.216E-02 0.178E-01
RMM: 11 -0.160388611381E+04 0.27986E-03 -0.63571E-04 2476 0.166E-02 0.110E-01
RMM: 12 -0.160388596852E+04 0.14529E-03 -0.23311E-04 2412 0.103E-02 0.660E-02
RMM: 13 -0.160388589498E+04 0.73541E-04 -0.79751E-05 2215 0.542E-03 0.430E-02
RMM: 14 -0.160388585041E+04 0.44568E-04 -0.29759E-05 1651 0.345E-03 0.251E-02
RMM: 15 -0.160388584380E+04 0.66094E-05 -0.12099E-05 1373 0.223E-03
2037 T= 1448. E= -.14733282E+04 F= -.16038858E+04 E0= -.16038898E+04 EK= 0.53702E+02 SP= 0.77E+02 SK= 0.31E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160373064552E+04 0.15520E+00 -0.14127E+00 2421 0.804E-01 0.563E-01
RMM: 2 -0.160383939779E+04 -0.10875E+00 -0.42762E-01 2944 0.320E-01 0.168E+00
RMM: 3 -0.160385889315E+04 -0.19495E-01 -0.55708E-02 2641 0.133E-01 0.183E+00
RMM: 4 -0.160388715692E+04 -0.28264E-01 -0.30841E-02 2574 0.946E-02 0.242E+00
RMM: 5 -0.160384471820E+04 0.42439E-01 -0.16486E-02 2520 0.722E-02 0.133E+00
RMM: 6 -0.160378923626E+04 0.55482E-01 -0.78191E-03 2504 0.494E-02 0.566E-01
RMM: 7 -0.160377574390E+04 0.13492E-01 -0.35093E-03 2489 0.359E-02 0.288E-01
RMM: 8 -0.160377598764E+04 -0.24374E-03 -0.17911E-03 2518 0.252E-02 0.225E-01
RMM: 9 -0.160378048846E+04 -0.45008E-02 -0.18807E-03 2622 0.224E-02 0.350E-01
RMM: 10 -0.160377559341E+04 0.48950E-02 -0.12157E-03 2590 0.185E-02 0.173E-01
RMM: 11 -0.160377511951E+04 0.47391E-03 -0.63777E-04 2510 0.155E-02 0.133E-01
RMM: 12 -0.160377478962E+04 0.32988E-03 -0.23024E-04 2387 0.101E-02 0.656E-02
RMM: 13 -0.160377473631E+04 0.53316E-04 -0.72452E-05 2210 0.573E-03 0.312E-02
RMM: 14 -0.160377472898E+04 0.73282E-05 -0.25542E-05 1589 0.307E-03
2038 T= 1453. E= -.14733288E+04 F= -.16037747E+04 E0= -.16037762E+04 EK= 0.53895E+02 SP= 0.77E+02 SK= 0.41E-01
Information: wavefunction orthogonal band 1206 0.8999
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160397545577E+04 -0.20072E+00 -0.13333E+00 2422 0.790E-01 0.611E-01
RMM: 2 -0.160404134201E+04 -0.65886E-01 -0.39144E-01 2937 0.308E-01 0.108E+00
RMM: 3 -0.160428573755E+04 -0.24440E+00 -0.59838E-02 2612 0.136E-01 0.325E+00
RMM: 4 -0.160420367418E+04 0.82063E-01 -0.37059E-02 2494 0.110E-01 0.308E+00
RMM: 5 -0.160407120105E+04 0.13247E+00 -0.19388E-02 2516 0.805E-02 0.122E+00
RMM: 6 -0.160403815359E+04 0.33047E-01 -0.95357E-03 2512 0.563E-02 0.620E-01
RMM: 7 -0.160401755791E+04 0.20596E-01 -0.36866E-03 2474 0.361E-02 0.280E-01
RMM: 8 -0.160402834741E+04 -0.10789E-01 -0.33549E-03 2581 0.289E-02 0.510E-01
RMM: 9 -0.160401661389E+04 0.11734E-01 -0.18889E-03 2555 0.231E-02 0.197E-01
RMM: 10 -0.160401670888E+04 -0.94988E-04 -0.11748E-03 2557 0.198E-02 0.161E-01
RMM: 11 -0.160401681463E+04 -0.10576E-03 -0.79727E-04 2555 0.158E-02 0.152E-01
RMM: 12 -0.160401595242E+04 0.86221E-03 -0.32395E-04 2452 0.116E-02 0.573E-02
RMM: 13 -0.160401590823E+04 0.44196E-04 -0.92891E-05 2282 0.641E-03 0.387E-02
RMM: 14 -0.160401589347E+04 0.14759E-04 -0.36224E-05 1676 0.352E-03 0.245E-02
RMM: 15 -0.160401588976E+04 0.37053E-05 -0.12774E-05 1388 0.220E-03
2039 T= 1468. E= -.14733514E+04 F= -.16040159E+04 E0= -.16040148E+04 EK= 0.54462E+02 SP= 0.76E+02 SK= 0.51E-01
Information: wavefunction orthogonal band 1205 0.8668
Information: wavefunction orthogonal band 1210 0.8555
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160425541293E+04 -0.23952E+00 -0.13354E+00 2422 0.803E-01 0.646E-01
RMM: 2 -0.160430313607E+04 -0.47723E-01 -0.37876E-01 2938 0.307E-01 0.732E-01
RMM: 3 -0.160489944188E+04 -0.59631E+00 -0.79615E-02 2576 0.153E-01 0.489E+00
RMM: 4 -0.160447967999E+04 0.41976E+00 -0.50361E-02 2491 0.125E-01 0.300E+00
RMM: 5 -0.160446753467E+04 0.12145E-01 -0.30923E-02 2526 0.103E-01 0.223E+00
RMM: 6 -0.160431706866E+04 0.15047E+00 -0.12624E-02 2489 0.640E-02 0.814E-01
RMM: 7 -0.160430208700E+04 0.14982E-01 -0.64705E-03 2526 0.467E-02 0.410E-01
RMM: 8 -0.160430321092E+04 -0.11239E-02 -0.37308E-03 2531 0.319E-02 0.521E-01
RMM: 9 -0.160429525442E+04 0.79565E-02 -0.17336E-03 2468 0.258E-02 0.236E-01
RMM: 10 -0.160429496819E+04 0.28623E-03 -0.97923E-04 2495 0.196E-02 0.195E-01
RMM: 11 -0.160429489374E+04 0.74455E-04 -0.69657E-04 2500 0.169E-02 0.142E-01
RMM: 12 -0.160429466603E+04 0.22770E-03 -0.36911E-04 2474 0.124E-02 0.100E-01
RMM: 13 -0.160429449161E+04 0.17442E-03 -0.12504E-04 2313 0.749E-03 0.390E-02
RMM: 14 -0.160429447478E+04 0.16834E-04 -0.52219E-05 1840 0.404E-03 0.256E-02
RMM: 15 -0.160429447025E+04 0.45282E-05 -0.19284E-05 1478 0.263E-03
2040 T= 1485. E= -.14733699E+04 F= -.16042945E+04 E0= -.16042900E+04 EK= 0.55104E+02 SP= 0.76E+02 SK= 0.57E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160432337010E+04 -0.28895E-01 -0.13705E+00 2421 0.816E-01 0.634E-01
RMM: 2 -0.160437081170E+04 -0.47442E-01 -0.38422E-01 2929 0.312E-01 0.725E-01
RMM: 3 -0.160498647488E+04 -0.61566E+00 -0.75568E-02 2581 0.150E-01 0.492E+00
RMM: 4 -0.160454771350E+04 0.43876E+00 -0.44843E-02 2538 0.116E-01 0.161E+00
RMM: 5 -0.160448187219E+04 0.65841E-01 -0.21336E-02 2513 0.820E-02 0.243E+00
RMM: 6 -0.160437386358E+04 0.10801E+00 -0.14601E-02 2535 0.676E-02 0.766E-01
RMM: 7 -0.160436757287E+04 0.62907E-02 -0.60667E-03 2496 0.474E-02 0.437E-01
RMM: 8 -0.160436631878E+04 0.12541E-02 -0.25892E-03 2543 0.288E-02 0.356E-01
RMM: 9 -0.160436787978E+04 -0.15610E-02 -0.16655E-03 2532 0.217E-02 0.306E-01
RMM: 10 -0.160436456389E+04 0.33159E-02 -0.13053E-03 2559 0.206E-02 0.176E-01
RMM: 11 -0.160436431982E+04 0.24407E-03 -0.88395E-04 2565 0.163E-02 0.159E-01
RMM: 12 -0.160436346261E+04 0.85721E-03 -0.39002E-04 2484 0.120E-02 0.820E-02
RMM: 13 -0.160436330509E+04 0.15752E-03 -0.12035E-04 2309 0.730E-03 0.424E-02
RMM: 14 -0.160436329025E+04 0.14840E-04 -0.42130E-05 1750 0.408E-03 0.314E-02
RMM: 15 -0.160436328208E+04 0.81717E-05 -0.17099E-05 1436 0.261E-03
2041 T= 1498. E= -.14733832E+04 F= -.16043633E+04 E0= -.16043564E+04 EK= 0.55559E+02 SP= 0.75E+02 SK= 0.59E-01
Information: wavefunction orthogonal band 1208 0.8849
Information: wavefunction orthogonal band 1209 0.8986
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160410033551E+04 0.26295E+00 -0.13229E+00 2421 0.803E-01 0.605E-01
RMM: 2 -0.160427002139E+04 -0.16969E+00 -0.36697E-01 2914 0.308E-01 0.230E+00
RMM: 3 -0.160421934045E+04 0.50681E-01 -0.59822E-02 2604 0.137E-01 0.187E+00
RMM: 4 -0.160467485353E+04 -0.45551E+00 -0.56299E-02 2524 0.125E-01 0.493E+00
RMM: 5 -0.160422733555E+04 0.44752E+00 -0.33801E-02 2530 0.102E-01 0.108E+00
RMM: 6 -0.160414747133E+04 0.79864E-01 -0.95073E-03 2496 0.628E-02 0.521E-01
RMM: 7 -0.160414397455E+04 0.34968E-02 -0.57418E-03 2538 0.414E-02 0.390E-01
RMM: 8 -0.160415143486E+04 -0.74603E-02 -0.41419E-03 2576 0.320E-02 0.564E-01
RMM: 9 -0.160413936594E+04 0.12069E-01 -0.20504E-03 2508 0.267E-02 0.218E-01
RMM: 10 -0.160413979196E+04 -0.42602E-03 -0.13252E-03 2562 0.197E-02 0.226E-01
RMM: 11 -0.160413899311E+04 0.79885E-03 -0.68879E-04 2499 0.160E-02 0.123E-01
RMM: 12 -0.160413859662E+04 0.39649E-03 -0.31809E-04 2445 0.111E-02 0.887E-02
RMM: 13 -0.160413841197E+04 0.18464E-03 -0.95347E-05 2289 0.639E-03 0.377E-02
RMM: 14 -0.160413840031E+04 0.11666E-04 -0.36016E-05 1664 0.357E-03 0.228E-02
RMM: 15 -0.160413839546E+04 0.48463E-05 -0.13007E-05 1379 0.226E-03
2042 T= 1502. E= -.14733821E+04 F= -.16041384E+04 E0= -.16041303E+04 EK= 0.55738E+02 SP= 0.75E+02 SK= 0.59E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160360118423E+04 0.53722E+00 -0.13321E+00 2421 0.795E-01 0.557E-01
RMM: 2 -0.160364829440E+04 -0.47110E-01 -0.39269E-01 2953 0.307E-01 0.555E-01
RMM: 3 -0.160412267926E+04 -0.47438E+00 -0.71339E-02 2610 0.144E-01 0.412E+00
RMM: 4 -0.160384758075E+04 0.27510E+00 -0.35830E-02 2480 0.109E-01 0.213E+00
RMM: 5 -0.160372263936E+04 0.12494E+00 -0.18078E-02 2537 0.762E-02 0.208E+00
RMM: 6 -0.160364941549E+04 0.73224E-01 -0.12108E-02 2525 0.617E-02 0.590E-01
RMM: 7 -0.160364639441E+04 0.30211E-02 -0.44736E-03 2509 0.406E-02 0.367E-01
RMM: 8 -0.160365332444E+04 -0.69300E-02 -0.35145E-03 2570 0.295E-02 0.522E-01
RMM: 9 -0.160364319692E+04 0.10128E-01 -0.17466E-03 2523 0.237E-02 0.217E-01
RMM: 10 -0.160364290924E+04 0.28768E-03 -0.89456E-04 2485 0.188E-02 0.170E-01
RMM: 11 -0.160364311196E+04 -0.20272E-03 -0.66464E-04 2523 0.159E-02 0.166E-01
RMM: 12 -0.160364255224E+04 0.55972E-03 -0.34215E-04 2474 0.118E-02 0.625E-02
RMM: 13 -0.160364247474E+04 0.77501E-04 -0.97890E-05 2302 0.648E-03 0.416E-02
RMM: 14 -0.160364243780E+04 0.36938E-04 -0.43886E-05 1751 0.370E-03 0.253E-02
RMM: 15 -0.160364243588E+04 0.19237E-05 -0.14154E-05 1377 0.236E-03
2043 T= 1500. E= -.14733781E+04 F= -.16036424E+04 E0= -.16036333E+04 EK= 0.55648E+02 SP= 0.75E+02 SK= 0.59E-01
Information: wavefunction orthogonal band 1204 0.8977
Information: wavefunction orthogonal band 1206 0.8957
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160288363666E+04 0.75880E+00 -0.12842E+00 2420 0.797E-01 0.530E-01
RMM: 2 -0.160301555113E+04 -0.13191E+00 -0.37252E-01 2934 0.304E-01 0.179E+00
RMM: 3 -0.160298426769E+04 0.31283E-01 -0.50441E-02 2665 0.126E-01 0.172E+00
RMM: 4 -0.160307608506E+04 -0.91817E-01 -0.37668E-02 2583 0.971E-02 0.155E+00
RMM: 5 -0.160313806838E+04 -0.61983E-01 -0.24680E-02 2541 0.800E-02 0.307E+00
RMM: 6 -0.160292680399E+04 0.21126E+00 -0.12202E-02 2518 0.643E-02 0.507E-01
RMM: 7 -0.160292342367E+04 0.33803E-02 -0.53803E-03 2524 0.434E-02 0.316E-01
RMM: 8 -0.160293322351E+04 -0.97998E-02 -0.41883E-03 2613 0.312E-02 0.484E-01
RMM: 9 -0.160292308339E+04 0.10140E-01 -0.22483E-03 2553 0.255E-02 0.226E-01
RMM: 10 -0.160292195982E+04 0.11236E-02 -0.88037E-04 2462 0.193E-02 0.164E-01
RMM: 11 -0.160292194417E+04 0.15654E-04 -0.56154E-04 2484 0.148E-02 0.139E-01
RMM: 12 -0.160292166369E+04 0.28048E-03 -0.23949E-04 2396 0.105E-02 0.588E-02
RMM: 13 -0.160292161015E+04 0.53543E-04 -0.71344E-05 2192 0.565E-03 0.306E-02
RMM: 14 -0.160292160957E+04 0.58123E-06 -0.39071E-05 1706 0.329E-03
2044 T= 1492. E= -.14733583E+04 F= -.16029216E+04 E0= -.16029110E+04 EK= 0.55347E+02 SP= 0.74E+02 SK= 0.60E-01
Information: wavefunction orthogonal band 1210 0.8838
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160213051361E+04 0.79110E+00 -0.12749E+00 2420 0.807E-01 0.583E-01
RMM: 2 -0.160245909978E+04 -0.32859E+00 -0.36194E-01 2908 0.304E-01 0.317E+00
RMM: 3 -0.160219737733E+04 0.26172E+00 -0.56354E-02 2572 0.136E-01 0.132E+00
RMM: 4 -0.160260618188E+04 -0.40880E+00 -0.56370E-02 2609 0.112E-01 0.319E+00
RMM: 5 -0.160230387692E+04 0.30230E+00 -0.34020E-02 2539 0.959E-02 0.217E+00
RMM: 6 -0.160217183319E+04 0.13204E+00 -0.14901E-02 2504 0.719E-02 0.526E-01
RMM: 7 -0.160217484636E+04 -0.30132E-02 -0.75902E-03 2595 0.440E-02 0.411E-01
RMM: 8 -0.160217287385E+04 0.19725E-02 -0.38647E-03 2514 0.322E-02 0.523E-01
RMM: 9 -0.160216659352E+04 0.62803E-02 -0.20575E-03 2486 0.279E-02 0.240E-01
RMM: 10 -0.160216605928E+04 0.53423E-03 -0.93620E-04 2446 0.205E-02 0.163E-01
RMM: 11 -0.160216595406E+04 0.10523E-03 -0.55994E-04 2466 0.153E-02 0.127E-01
RMM: 12 -0.160216570572E+04 0.24833E-03 -0.22110E-04 2377 0.103E-02 0.577E-02
RMM: 13 -0.160216565228E+04 0.53442E-04 -0.77536E-05 2204 0.528E-03 0.387E-02
RMM: 14 -0.160216563427E+04 0.18007E-04 -0.28899E-05 1628 0.334E-03 0.186E-02
RMM: 15 -0.160216563242E+04 0.18514E-05 -0.13556E-05 1386 0.225E-03
2045 T= 1483. E= -.14733371E+04 F= -.16021656E+04 E0= -.16021528E+04 EK= 0.55017E+02 SP= 0.74E+02 SK= 0.63E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160160881511E+04 0.55682E+00 -0.12770E+00 2421 0.798E-01 0.560E-01
RMM: 2 -0.160183103453E+04 -0.22222E+00 -0.37357E-01 2912 0.304E-01 0.294E+00
RMM: 3 -0.160168704179E+04 0.14399E+00 -0.56243E-02 2554 0.137E-01 0.123E+00
RMM: 4 -0.160218963360E+04 -0.50259E+00 -0.49121E-02 2562 0.110E-01 0.445E+00
RMM: 5 -0.160172506337E+04 0.46457E+00 -0.32325E-02 2544 0.966E-02 0.118E+00
RMM: 6 -0.160165734766E+04 0.67716E-01 -0.11385E-02 2476 0.639E-02 0.546E-01
RMM: 7 -0.160165428808E+04 0.30596E-02 -0.63466E-03 2590 0.403E-02 0.447E-01
RMM: 8 -0.160165581654E+04 -0.15285E-02 -0.40455E-03 2550 0.325E-02 0.533E-01
RMM: 9 -0.160164637321E+04 0.94433E-02 -0.17846E-03 2471 0.264E-02 0.228E-01
RMM: 10 -0.160164642302E+04 -0.49816E-04 -0.10814E-03 2500 0.208E-02 0.214E-01
RMM: 11 -0.160164603520E+04 0.38782E-03 -0.62109E-04 2476 0.160E-02 0.129E-01
RMM: 12 -0.160164580350E+04 0.23170E-03 -0.26475E-04 2371 0.109E-02 0.757E-02
RMM: 13 -0.160164573053E+04 0.72971E-04 -0.85361E-05 2254 0.614E-03 0.400E-02
RMM: 14 -0.160164571308E+04 0.17453E-04 -0.33966E-05 1659 0.322E-03 0.240E-02
RMM: 15 -0.160164570740E+04 0.56828E-05 -0.11109E-05 1372 0.206E-03
2046 T= 1481. E= -.14733289E+04 F= -.16016457E+04 E0= -.16016301E+04 EK= 0.54924E+02 SP= 0.73E+02 SK= 0.68E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160145716077E+04 0.18855E+00 -0.12673E+00 2421 0.779E-01 0.583E-01
RMM: 2 -0.160167776021E+04 -0.22060E+00 -0.39502E-01 2936 0.305E-01 0.280E+00
RMM: 3 -0.160153281345E+04 0.14495E+00 -0.54138E-02 2590 0.133E-01 0.126E+00
RMM: 4 -0.160159467638E+04 -0.61863E-01 -0.32444E-02 2559 0.980E-02 0.229E+00
RMM: 5 -0.160157650482E+04 0.18172E-01 -0.17601E-02 2523 0.748E-02 0.142E+00
RMM: 6 -0.160150605002E+04 0.70455E-01 -0.67693E-03 2516 0.456E-02 0.480E-01
RMM: 7 -0.160150536376E+04 0.68627E-03 -0.44594E-03 2541 0.364E-02 0.435E-01
RMM: 8 -0.160150477996E+04 0.58380E-03 -0.34962E-03 2580 0.301E-02 0.493E-01
RMM: 9 -0.160149751555E+04 0.72644E-02 -0.20614E-03 2537 0.263E-02 0.225E-01
RMM: 10 -0.160149717054E+04 0.34500E-03 -0.89590E-04 2468 0.195E-02 0.176E-01
RMM: 11 -0.160149683343E+04 0.33711E-03 -0.42036E-04 2431 0.136E-02 0.101E-01
RMM: 12 -0.160149672914E+04 0.10430E-03 -0.18490E-04 2350 0.878E-03 0.563E-02
RMM: 13 -0.160149664240E+04 0.86737E-04 -0.58544E-05 2031 0.491E-03 0.317E-02
RMM: 14 -0.160149662541E+04 0.16991E-04 -0.20583E-05 1514 0.270E-03 0.180E-02
RMM: 15 -0.160149662425E+04 0.11558E-05 -0.79253E-06 1371 0.173E-03
2047 T= 1488. E= -.14733420E+04 F= -.16014966E+04 E0= -.16014784E+04 EK= 0.55199E+02 SP= 0.73E+02 SK= 0.73E-01
Information: wavefunction orthogonal band 1203 0.8942
Information: wavefunction orthogonal band 1208 0.8833
Information: wavefunction orthogonal band 1209 0.8955
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160156254832E+04 -0.65923E-01 -0.13031E+00 2421 0.799E-01 0.575E-01
RMM: 2 -0.160175639540E+04 -0.19385E+00 -0.39194E-01 2924 0.309E-01 0.269E+00
RMM: 3 -0.160164650330E+04 0.10989E+00 -0.55688E-02 2608 0.134E-01 0.132E+00
RMM: 4 -0.160176926856E+04 -0.12277E+00 -0.40262E-02 2583 0.103E-01 0.270E+00
RMM: 5 -0.160173284281E+04 0.36426E-01 -0.23249E-02 2535 0.837E-02 0.169E+00
RMM: 6 -0.160161053401E+04 0.12231E+00 -0.81338E-03 2470 0.518E-02 0.514E-01
RMM: 7 -0.160160680837E+04 0.37256E-02 -0.53629E-03 2581 0.392E-02 0.363E-01
RMM: 8 -0.160161419983E+04 -0.73915E-02 -0.40339E-03 2594 0.314E-02 0.547E-01
RMM: 9 -0.160160299603E+04 0.11204E-01 -0.22453E-03 2535 0.269E-02 0.227E-01
RMM: 10 -0.160160293254E+04 0.63489E-04 -0.11164E-03 2498 0.206E-02 0.204E-01
RMM: 11 -0.160160235093E+04 0.58161E-03 -0.53444E-04 2442 0.150E-02 0.120E-01
RMM: 12 -0.160160213675E+04 0.21418E-03 -0.21324E-04 2332 0.981E-03 0.678E-02
RMM: 13 -0.160160207310E+04 0.63651E-04 -0.70248E-05 2162 0.553E-03 0.360E-02
RMM: 14 -0.160160206515E+04 0.79418E-05 -0.28407E-05 1625 0.318E-03
2048 T= 1502. E= -.14733596E+04 F= -.16016021E+04 E0= -.16015820E+04 EK= 0.55738E+02 SP= 0.72E+02 SK= 0.74E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160173026514E+04 -0.12819E+00 -0.13539E+00 2420 0.822E-01 0.630E-01
RMM: 2 -0.160184095550E+04 -0.11069E+00 -0.39110E-01 2922 0.313E-01 0.179E+00
RMM: 3 -0.160188215932E+04 -0.41204E-01 -0.56487E-02 2626 0.134E-01 0.211E+00
RMM: 4 -0.160231068607E+04 -0.42853E+00 -0.51097E-02 2576 0.110E-01 0.339E+00
RMM: 5 -0.160183333477E+04 0.47735E+00 -0.26643E-02 2526 0.894E-02 0.175E+00
RMM: 6 -0.160177525321E+04 0.58082E-01 -0.13226E-02 2522 0.647E-02 0.409E-01
RMM: 7 -0.160178076217E+04 -0.55090E-02 -0.64494E-03 2591 0.415E-02 0.470E-01
RMM: 8 -0.160177930406E+04 0.14581E-02 -0.42096E-03 2548 0.328E-02 0.530E-01
RMM: 9 -0.160177112259E+04 0.81815E-02 -0.23951E-03 2516 0.286E-02 0.246E-01
RMM: 10 -0.160177045579E+04 0.66680E-03 -0.11282E-03 2463 0.219E-02 0.151E-01
RMM: 11 -0.160177074756E+04 -0.29177E-03 -0.59868E-04 2454 0.159E-02 0.136E-01
RMM: 12 -0.160177023260E+04 0.51496E-03 -0.27658E-04 2442 0.107E-02 0.697E-02
RMM: 13 -0.160177011890E+04 0.11370E-03 -0.81912E-05 2247 0.580E-03 0.355E-02
RMM: 14 -0.160177009537E+04 0.23529E-04 -0.31641E-05 1646 0.333E-03 0.208E-02
RMM: 15 -0.160177009503E+04 0.34465E-06 -0.11057E-05 1374 0.204E-03
2049 T= 1519. E= -.14733767E+04 F= -.16017701E+04 E0= -.16017507E+04 EK= 0.56343E+02 SP= 0.72E+02 SK= 0.71E-01
Information: wavefunction orthogonal band 1210 0.8970
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160183310220E+04 -0.63007E-01 -0.14237E+00 2422 0.834E-01 0.578E-01
RMM: 2 -0.160193497566E+04 -0.10187E+00 -0.40653E-01 2914 0.320E-01 0.144E+00
RMM: 3 -0.160199193416E+04 -0.56958E-01 -0.59015E-02 2664 0.134E-01 0.221E+00
RMM: 4 -0.160226240365E+04 -0.27047E+00 -0.47050E-02 2588 0.106E-01 0.262E+00
RMM: 5 -0.160199636308E+04 0.26604E+00 -0.27254E-02 2520 0.882E-02 0.260E+00
RMM: 6 -0.160187754160E+04 0.11882E+00 -0.13944E-02 2521 0.681E-02 0.348E-01
RMM: 7 -0.160188005758E+04 -0.25160E-02 -0.54758E-03 2575 0.409E-02 0.420E-01
RMM: 8 -0.160188447977E+04 -0.44222E-02 -0.39267E-03 2556 0.321E-02 0.447E-01
RMM: 9 -0.160187668424E+04 0.77955E-02 -0.18059E-03 2497 0.248E-02 0.209E-01
RMM: 10 -0.160187645951E+04 0.22473E-03 -0.11930E-03 2531 0.199E-02 0.168E-01
RMM: 11 -0.160187599183E+04 0.46768E-03 -0.54715E-04 2461 0.152E-02 0.124E-01
RMM: 12 -0.160187568802E+04 0.30381E-03 -0.18782E-04 2388 0.940E-03 0.533E-02
RMM: 13 -0.160187567334E+04 0.14685E-04 -0.70364E-05 2117 0.517E-03 0.424E-02
RMM: 14 -0.160187565502E+04 0.18311E-04 -0.29845E-05 1625 0.330E-03 0.249E-02
RMM: 15 -0.160187565066E+04 0.43683E-05 -0.11232E-05 1374 0.213E-03
2050 T= 1533. E= -.14733833E+04 F= -.16018757E+04 E0= -.16018607E+04 EK= 0.56883E+02 SP= 0.72E+02 SK= 0.64E-01
Information: wavefunction orthogonal band 1206 0.8782
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160187168050E+04 0.39745E-02 -0.14615E+00 2420 0.847E-01 0.607E-01
RMM: 2 -0.160193052261E+04 -0.58842E-01 -0.40631E-01 2914 0.327E-01 0.832E-01
RMM: 3 -0.160225631886E+04 -0.32580E+00 -0.71878E-02 2614 0.147E-01 0.355E+00
RMM: 4 -0.160233008122E+04 -0.73762E-01 -0.42778E-02 2526 0.111E-01 0.324E+00
RMM: 5 -0.160197052318E+04 0.35956E+00 -0.19838E-02 2495 0.823E-02 0.169E+00
RMM: 6 -0.160191870082E+04 0.51822E-01 -0.12096E-02 2526 0.625E-02 0.369E-01
RMM: 7 -0.160193034296E+04 -0.11642E-01 -0.62640E-03 2611 0.398E-02 0.557E-01
RMM: 8 -0.160191819705E+04 0.12146E-01 -0.37804E-03 2543 0.319E-02 0.389E-01
RMM: 9 -0.160191509843E+04 0.30986E-02 -0.16824E-03 2479 0.256E-02 0.227E-01
RMM: 10 -0.160191493636E+04 0.16207E-03 -0.11016E-03 2501 0.204E-02 0.188E-01
RMM: 11 -0.160191448707E+04 0.44930E-03 -0.67930E-04 2497 0.165E-02 0.123E-01
RMM: 12 -0.160191419076E+04 0.29631E-03 -0.26893E-04 2430 0.109E-02 0.692E-02
RMM: 13 -0.160191413950E+04 0.51264E-04 -0.89524E-05 2278 0.604E-03 0.435E-02
RMM: 14 -0.160191409862E+04 0.40877E-04 -0.36781E-05 1690 0.352E-03 0.236E-02
RMM: 15 -0.160191409406E+04 0.45632E-05 -0.13124E-05 1375 0.228E-03
2051 T= 1545. E= -.14733845E+04 F= -.16019141E+04 E0= -.16019072E+04 EK= 0.57334E+02 SP= 0.71E+02 SK= 0.53E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160193092656E+04 -0.16828E-01 -0.15658E+00 2420 0.879E-01 0.636E-01
RMM: 2 -0.160200322179E+04 -0.72295E-01 -0.43204E-01 2925 0.339E-01 0.922E-01
RMM: 3 -0.160230532357E+04 -0.30210E+00 -0.69209E-02 2642 0.144E-01 0.351E+00
RMM: 4 -0.160229766046E+04 0.76631E-02 -0.52706E-02 2512 0.122E-01 0.322E+00
RMM: 5 -0.160212616898E+04 0.17149E+00 -0.29870E-02 2523 0.946E-02 0.209E+00
RMM: 6 -0.160198021247E+04 0.14596E+00 -0.14486E-02 2502 0.698E-02 0.501E-01
RMM: 7 -0.160197824978E+04 0.19627E-02 -0.68981E-03 2576 0.443E-02 0.361E-01
RMM: 8 -0.160197819199E+04 0.57791E-04 -0.25186E-03 2448 0.307E-02 0.311E-01
RMM: 9 -0.160198603053E+04 -0.78385E-02 -0.27966E-03 2622 0.264E-02 0.452E-01
RMM: 10 -0.160197597083E+04 0.10060E-01 -0.17871E-03 2576 0.230E-02 0.186E-01
RMM: 11 -0.160197578884E+04 0.18199E-03 -0.97441E-04 2521 0.191E-02 0.164E-01
RMM: 12 -0.160197519154E+04 0.59730E-03 -0.38123E-04 2448 0.128E-02 0.875E-02
RMM: 13 -0.160197509123E+04 0.10031E-03 -0.12937E-04 2318 0.757E-03 0.426E-02
RMM: 14 -0.160197507455E+04 0.16681E-04 -0.41142E-05 1762 0.417E-03 0.246E-02
RMM: 15 -0.160197506544E+04 0.91156E-05 -0.18793E-05 1457 0.266E-03
2052 T= 1557. E= -.14733758E+04 F= -.16019751E+04 E0= -.16019774E+04 EK= 0.57777E+02 SP= 0.71E+02 SK= 0.41E-01
Information: wavefunction orthogonal band 1210 0.8831
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160223495049E+04 -0.25988E+00 -0.16209E+00 2421 0.898E-01 0.644E-01
RMM: 2 -0.160234596324E+04 -0.11101E+00 -0.44902E-01 2917 0.344E-01 0.146E+00
RMM: 3 -0.160244021658E+04 -0.94253E-01 -0.66703E-02 2675 0.142E-01 0.254E+00
RMM: 4 -0.160238976205E+04 0.50455E-01 -0.38977E-02 2513 0.107E-01 0.140E+00
RMM: 5 -0.160230745440E+04 0.82308E-01 -0.14147E-02 2460 0.725E-02 0.926E-01
RMM: 6 -0.160229816568E+04 0.92887E-02 -0.66009E-03 2615 0.411E-02 0.896E-01
RMM: 7 -0.160228880084E+04 0.93648E-02 -0.57572E-03 2594 0.386E-02 0.480E-01
RMM: 8 -0.160229425168E+04 -0.54508E-02 -0.48197E-03 2659 0.338E-02 0.548E-01
RMM: 9 -0.160228147556E+04 0.12776E-01 -0.27024E-03 2552 0.298E-02 0.250E-01
RMM: 10 -0.160228065232E+04 0.82324E-03 -0.15592E-03 2507 0.248E-02 0.166E-01
RMM: 11 -0.160228050287E+04 0.14945E-03 -0.67911E-04 2447 0.174E-02 0.129E-01
RMM: 12 -0.160228029769E+04 0.20518E-03 -0.23135E-04 2377 0.105E-02 0.685E-02
RMM: 13 -0.160228023472E+04 0.62966E-04 -0.82249E-05 2262 0.585E-03 0.363E-02
RMM: 14 -0.160228021815E+04 0.16571E-04 -0.35363E-05 1691 0.358E-03 0.245E-02
RMM: 15 -0.160228021409E+04 0.40674E-05 -0.15301E-05 1402 0.243E-03
2053 T= 1574. E= -.14733704E+04 F= -.16022802E+04 E0= -.16022909E+04 EK= 0.58410E+02 SP= 0.70E+02 SK= 0.27E-01
Information: wavefunction orthogonal band 1205 0.8846
Information: wavefunction orthogonal band 1207 0.8729
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160294239963E+04 -0.66218E+00 -0.15953E+00 2421 0.890E-01 0.637E-01
RMM: 2 -0.160300553333E+04 -0.63134E-01 -0.44084E-01 2924 0.341E-01 0.108E+00
RMM: 3 -0.160330765967E+04 -0.30213E+00 -0.70834E-02 2613 0.149E-01 0.346E+00
RMM: 4 -0.160323606951E+04 0.71590E-01 -0.43146E-02 2557 0.110E-01 0.340E+00
RMM: 5 -0.160307675283E+04 0.15932E+00 -0.23660E-02 2514 0.865E-02 0.132E+00
RMM: 6 -0.160299409049E+04 0.82662E-01 -0.89398E-03 2494 0.564E-02 0.470E-01
RMM: 7 -0.160299028168E+04 0.38088E-02 -0.56231E-03 2539 0.422E-02 0.408E-01
RMM: 8 -0.160298831334E+04 0.19683E-02 -0.21568E-03 2438 0.296E-02 0.242E-01
RMM: 9 -0.160299567871E+04 -0.73654E-02 -0.25987E-03 2629 0.257E-02 0.406E-01
RMM: 10 -0.160298859767E+04 0.70810E-02 -0.20274E-03 2630 0.234E-02 0.229E-01
RMM: 11 -0.160298752848E+04 0.10692E-02 -0.87276E-04 2495 0.187E-02 0.124E-01
RMM: 12 -0.160298727042E+04 0.25806E-03 -0.28227E-04 2418 0.111E-02 0.746E-02
RMM: 13 -0.160298712132E+04 0.14911E-03 -0.91955E-05 2275 0.616E-03 0.357E-02
RMM: 14 -0.160298711412E+04 0.71954E-05 -0.31717E-05 1658 0.344E-03
2054 T= 1600. E= -.14733862E+04 F= -.16029871E+04 E0= -.16030047E+04 EK= 0.59355E+02 SP= 0.70E+02 SK= 0.14E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160387561914E+04 -0.88850E+00 -0.15636E+00 2422 0.869E-01 0.624E-01
RMM: 2 -0.160392970091E+04 -0.54082E-01 -0.44345E-01 2924 0.338E-01 0.819E-01
RMM: 3 -0.160436662284E+04 -0.43692E+00 -0.77724E-02 2567 0.155E-01 0.409E+00
RMM: 4 -0.160419856371E+04 0.16806E+00 -0.41493E-02 2546 0.112E-01 0.298E+00
RMM: 5 -0.160394649839E+04 0.25207E+00 -0.15462E-02 2486 0.751E-02 0.917E-01
RMM: 6 -0.160393277902E+04 0.13719E-01 -0.99794E-03 2529 0.551E-02 0.571E-01
RMM: 7 -0.160392320097E+04 0.95781E-02 -0.44104E-03 2484 0.391E-02 0.401E-01
RMM: 8 -0.160392268857E+04 0.51240E-03 -0.18070E-03 2436 0.276E-02 0.255E-01
RMM: 9 -0.160392613724E+04 -0.34487E-02 -0.19186E-03 2607 0.231E-02 0.313E-01
RMM: 10 -0.160392491295E+04 0.12243E-02 -0.15884E-03 2640 0.193E-02 0.270E-01
RMM: 11 -0.160392182986E+04 0.30831E-02 -0.94413E-04 2562 0.183E-02 0.118E-01
RMM: 12 -0.160392152061E+04 0.30926E-03 -0.32170E-04 2440 0.118E-02 0.718E-02
RMM: 13 -0.160392142166E+04 0.98946E-04 -0.91062E-05 2278 0.601E-03 0.452E-02
RMM: 14 -0.160392137941E+04 0.42248E-04 -0.33689E-05 1688 0.372E-03 0.228E-02
RMM: 15 -0.160392137609E+04 0.33227E-05 -0.14138E-05 1383 0.236E-03
2055 T= 1629. E= -.14734198E+04 F= -.16039214E+04 E0= -.16039437E+04 EK= 0.60416E+02 SP= 0.70E+02 SK= 0.30E-02
Information: wavefunction orthogonal band 1200 0.8928
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160461804355E+04 -0.69666E+00 -0.16336E+00 2422 0.881E-01 0.623E-01
RMM: 2 -0.160467096450E+04 -0.52921E-01 -0.46338E-01 2927 0.346E-01 0.484E-01
RMM: 3 -0.160530128409E+04 -0.63032E+00 -0.95953E-02 2683 0.157E-01 0.393E+00
RMM: 4 -0.160477373586E+04 0.52755E+00 -0.40693E-02 2498 0.114E-01 0.195E+00
RMM: 5 -0.160471950640E+04 0.54229E-01 -0.22875E-02 2506 0.875E-02 0.123E+00
RMM: 6 -0.160469468017E+04 0.24826E-01 -0.10062E-02 2545 0.523E-02 0.118E+00
RMM: 7 -0.160467300074E+04 0.21679E-01 -0.67943E-03 2551 0.447E-02 0.399E-01
RMM: 8 -0.160467401103E+04 -0.10103E-02 -0.40967E-03 2558 0.324E-02 0.483E-01
RMM: 9 -0.160466660284E+04 0.74082E-02 -0.16241E-03 2454 0.254E-02 0.219E-01
RMM: 10 -0.160466658812E+04 0.14720E-04 -0.12126E-03 2519 0.216E-02 0.193E-01
RMM: 11 -0.160466645672E+04 0.13140E-03 -0.82047E-04 2507 0.181E-02 0.181E-01
RMM: 12 -0.160466592181E+04 0.53491E-03 -0.37167E-04 2445 0.131E-02 0.694E-02
RMM: 13 -0.160466587086E+04 0.50955E-04 -0.10881E-04 2322 0.690E-03 0.375E-02
RMM: 14 -0.160466585468E+04 0.16176E-04 -0.40547E-05 1720 0.376E-03 0.273E-02
RMM: 15 -0.160466584620E+04 0.84824E-05 -0.15549E-05 1395 0.241E-03
2056 T= 1649. E= -.14734487E+04 F= -.16046658E+04 E0= -.16046897E+04 EK= 0.61165E+02 SP= 0.70E+02 SK= 0.49E-03
Information: wavefunction orthogonal band 1203 0.8665
Information: wavefunction orthogonal band 1208 0.8786
Information: wavefunction orthogonal band 1209 0.8997
Information: wavefunction orthogonal band 1210 0.8819
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160485994795E+04 -0.19409E+00 -0.15716E+00 2421 0.877E-01 0.645E-01
RMM: 2 -0.160491488661E+04 -0.54939E-01 -0.42081E-01 2914 0.340E-01 0.731E-01
RMM: 3 -0.160548641410E+04 -0.57153E+00 -0.80158E-02 2625 0.152E-01 0.450E+00
RMM: 4 -0.160505940801E+04 0.42701E+00 -0.46951E-02 2499 0.120E-01 0.161E+00
RMM: 5 -0.160503823955E+04 0.21168E-01 -0.22534E-02 2536 0.829E-02 0.244E+00
RMM: 6 -0.160490802725E+04 0.13021E+00 -0.11087E-02 2509 0.598E-02 0.568E-01
RMM: 7 -0.160490634955E+04 0.16777E-02 -0.68001E-03 2548 0.467E-02 0.380E-01
RMM: 8 -0.160491245717E+04 -0.61076E-02 -0.36928E-03 2543 0.323E-02 0.491E-01
RMM: 9 -0.160490429871E+04 0.81585E-02 -0.20524E-03 2507 0.255E-02 0.257E-01
RMM: 10 -0.160490376760E+04 0.53111E-03 -0.12772E-03 2506 0.222E-02 0.194E-01
RMM: 11 -0.160490380287E+04 -0.35272E-04 -0.82328E-04 2500 0.175E-02 0.156E-01
RMM: 12 -0.160490301623E+04 0.78664E-03 -0.33452E-04 2437 0.122E-02 0.648E-02
RMM: 13 -0.160490296121E+04 0.55019E-04 -0.10961E-04 2302 0.691E-03 0.427E-02
RMM: 14 -0.160490293386E+04 0.27351E-04 -0.43039E-05 1748 0.394E-03 0.224E-02
RMM: 15 -0.160490293173E+04 0.21278E-05 -0.15910E-05 1430 0.246E-03
2057 T= 1652. E= -.14734433E+04 F= -.16049029E+04 E0= -.16049252E+04 EK= 0.61293E+02 SP= 0.70E+02 SK= 0.11E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160464711702E+04 0.25582E+00 -0.15013E+00 2421 0.859E-01 0.618E-01
RMM: 2 -0.160475353613E+04 -0.10642E+00 -0.39114E-01 2906 0.333E-01 0.148E+00
RMM: 3 -0.160480783349E+04 -0.54297E-01 -0.61645E-02 2674 0.137E-01 0.221E+00
RMM: 4 -0.160520099579E+04 -0.39316E+00 -0.50765E-02 2540 0.116E-01 0.411E+00
RMM: 5 -0.160475058868E+04 0.45041E+00 -0.27645E-02 2510 0.940E-02 0.152E+00
RMM: 6 -0.160469382826E+04 0.56760E-01 -0.11243E-02 2496 0.641E-02 0.423E-01
RMM: 7 -0.160469679603E+04 -0.29678E-02 -0.55118E-03 2512 0.421E-02 0.516E-01
RMM: 8 -0.160469420915E+04 0.25869E-02 -0.41523E-03 2556 0.333E-02 0.464E-01
RMM: 9 -0.160468729603E+04 0.69131E-02 -0.18380E-03 2474 0.274E-02 0.200E-01
RMM: 10 -0.160468762595E+04 -0.32992E-03 -0.11099E-03 2501 0.204E-02 0.193E-01
RMM: 11 -0.160468719800E+04 0.42794E-03 -0.58003E-04 2469 0.158E-02 0.110E-01
RMM: 12 -0.160468695286E+04 0.24514E-03 -0.21798E-04 2383 0.980E-03 0.621E-02
RMM: 13 -0.160468690173E+04 0.51135E-04 -0.81109E-05 2234 0.570E-03 0.343E-02
RMM: 14 -0.160468688225E+04 0.19480E-04 -0.31854E-05 1646 0.327E-03 0.226E-02
RMM: 15 -0.160468687734E+04 0.49057E-05 -0.12473E-05 1375 0.224E-03
2058 T= 1640. E= -.14734183E+04 F= -.16046869E+04 E0= -.16047070E+04 EK= 0.60834E+02 SP= 0.70E+02 SK= 0.35E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160428860860E+04 0.39827E+00 -0.14323E+00 2421 0.838E-01 0.601E-01
RMM: 2 -0.160437185244E+04 -0.83244E-01 -0.39080E-01 2913 0.324E-01 0.111E+00
RMM: 3 -0.160450604187E+04 -0.13419E+00 -0.60215E-02 2690 0.134E-01 0.263E+00
RMM: 4 -0.160459335865E+04 -0.87317E-01 -0.44825E-02 2512 0.113E-01 0.291E+00
RMM: 5 -0.160448566199E+04 0.10770E+00 -0.27586E-02 2530 0.895E-02 0.223E+00
RMM: 6 -0.160433412551E+04 0.15154E+00 -0.12259E-02 2486 0.671E-02 0.505E-01
RMM: 7 -0.160433958180E+04 -0.54563E-02 -0.66833E-03 2563 0.433E-02 0.467E-01
RMM: 8 -0.160433420608E+04 0.53757E-02 -0.39389E-03 2538 0.327E-02 0.461E-01
RMM: 9 -0.160432891391E+04 0.52922E-02 -0.16791E-03 2454 0.265E-02 0.185E-01
RMM: 10 -0.160432943148E+04 -0.51757E-03 -0.12232E-03 2507 0.217E-02 0.188E-01
RMM: 11 -0.160432888421E+04 0.54727E-03 -0.71454E-04 2504 0.167E-02 0.140E-01
RMM: 12 -0.160432842248E+04 0.46173E-03 -0.26884E-04 2404 0.109E-02 0.677E-02
RMM: 13 -0.160432836775E+04 0.54729E-04 -0.88619E-05 2271 0.628E-03 0.345E-02
RMM: 14 -0.160432835664E+04 0.11119E-04 -0.34130E-05 1660 0.349E-03 0.214E-02
RMM: 15 -0.160432835281E+04 0.38258E-05 -0.14115E-05 1397 0.228E-03
2059 T= 1620. E= -.14733889E+04 F= -.16043284E+04 E0= -.16043472E+04 EK= 0.60101E+02 SP= 0.71E+02 SK= 0.66E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160406472479E+04 0.26363E+00 -0.13272E+00 2421 0.802E-01 0.575E-01
RMM: 2 -0.160411477010E+04 -0.50045E-01 -0.37994E-01 2953 0.311E-01 0.786E-01
RMM: 3 -0.160442238424E+04 -0.30761E+00 -0.63447E-02 2606 0.139E-01 0.351E+00
RMM: 4 -0.160439162023E+04 0.30764E-01 -0.31463E-02 2513 0.101E-01 0.296E+00
RMM: 5 -0.160411163502E+04 0.27999E+00 -0.11947E-02 2474 0.673E-02 0.748E-01
RMM: 6 -0.160411632832E+04 -0.46933E-02 -0.84813E-03 2581 0.498E-02 0.544E-01
RMM: 7 -0.160410807721E+04 0.82511E-02 -0.36149E-03 2486 0.344E-02 0.393E-01
RMM: 8 -0.160410788810E+04 0.18911E-03 -0.21579E-03 2504 0.272E-02 0.359E-01
RMM: 9 -0.160410662745E+04 0.12606E-02 -0.15022E-03 2528 0.212E-02 0.276E-01
RMM: 10 -0.160410443330E+04 0.21942E-02 -0.10519E-03 2539 0.197E-02 0.175E-01
RMM: 11 -0.160410420985E+04 0.22345E-03 -0.53300E-04 2470 0.153E-02 0.105E-01
RMM: 12 -0.160410408760E+04 0.12225E-03 -0.21320E-04 2367 0.953E-03 0.728E-02
RMM: 13 -0.160410395496E+04 0.13263E-03 -0.69692E-05 2129 0.548E-03 0.313E-02
RMM: 14 -0.160410394639E+04 0.85699E-05 -0.26970E-05 1610 0.309E-03
2060 T= 1600. E= -.14733860E+04 F= -.16041039E+04 E0= -.16041230E+04 EK= 0.59363E+02 SP= 0.71E+02 SK= 0.10E+00
Information: wavefunction orthogonal band 1207 0.8960
Information: wavefunction orthogonal band 1209 0.8771
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160390627047E+04 0.19768E+00 -0.12052E+00 2421 0.768E-01 0.564E-01
RMM: 2 -0.160394871865E+04 -0.42448E-01 -0.34603E-01 2947 0.297E-01 0.588E-01
RMM: 3 -0.160444267464E+04 -0.49396E+00 -0.62479E-02 2633 0.134E-01 0.421E+00
RMM: 4 -0.160403158974E+04 0.41108E+00 -0.36519E-02 2487 0.107E-01 0.133E+00
RMM: 5 -0.160402671191E+04 0.48778E-02 -0.15789E-02 2513 0.717E-02 0.165E+00
RMM: 6 -0.160394853616E+04 0.78176E-01 -0.65992E-03 2493 0.456E-02 0.743E-01
RMM: 7 -0.160394946449E+04 -0.92833E-03 -0.60274E-03 2602 0.416E-02 0.409E-01
RMM: 8 -0.160394883057E+04 0.63393E-03 -0.35289E-03 2558 0.306E-02 0.517E-01
RMM: 9 -0.160394209992E+04 0.67306E-02 -0.17106E-03 2505 0.249E-02 0.207E-01
RMM: 10 -0.160394220923E+04 -0.10931E-03 -0.11146E-03 2524 0.204E-02 0.190E-01
RMM: 11 -0.160394206923E+04 0.14000E-03 -0.75050E-04 2517 0.171E-02 0.156E-01
RMM: 12 -0.160394159068E+04 0.47855E-03 -0.31422E-04 2434 0.119E-02 0.686E-02
RMM: 13 -0.160394151255E+04 0.78134E-04 -0.89718E-05 2289 0.637E-03 0.365E-02
RMM: 14 -0.160394149915E+04 0.13395E-04 -0.34134E-05 1657 0.350E-03 0.233E-02
RMM: 15 -0.160394149428E+04 0.48775E-05 -0.13411E-05 1381 0.227E-03
2061 T= 1579. E= -.14733975E+04 F= -.16039415E+04 E0= -.16039633E+04 EK= 0.58582E+02 SP= 0.72E+02 SK= 0.14E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160354697694E+04 0.39452E+00 -0.12289E+00 2420 0.771E-01 0.580E-01
RMM: 2 -0.160358721896E+04 -0.40242E-01 -0.35059E-01 2940 0.301E-01 0.605E-01
RMM: 3 -0.160407686667E+04 -0.48965E+00 -0.66706E-02 2566 0.142E-01 0.414E+00
RMM: 4 -0.160376119187E+04 0.31567E+00 -0.37539E-02 2538 0.105E-01 0.171E+00
RMM: 5 -0.160365973469E+04 0.10146E+00 -0.16285E-02 2543 0.715E-02 0.198E+00
RMM: 6 -0.160358872146E+04 0.71013E-01 -0.10951E-02 2532 0.581E-02 0.530E-01
RMM: 7 -0.160358844052E+04 0.28094E-03 -0.59909E-03 2573 0.417E-02 0.348E-01
RMM: 8 -0.160359462922E+04 -0.61887E-02 -0.39069E-03 2572 0.309E-02 0.557E-01
RMM: 9 -0.160358315682E+04 0.11472E-01 -0.18841E-03 2510 0.256E-02 0.220E-01
RMM: 10 -0.160358319029E+04 -0.33467E-04 -0.10622E-03 2500 0.203E-02 0.201E-01
RMM: 11 -0.160358299694E+04 0.19335E-03 -0.66110E-04 2489 0.165E-02 0.168E-01
RMM: 12 -0.160358256511E+04 0.43183E-03 -0.31830E-04 2443 0.122E-02 0.744E-02
RMM: 13 -0.160358250192E+04 0.63186E-04 -0.97622E-05 2301 0.671E-03 0.352E-02
RMM: 14 -0.160358249390E+04 0.80148E-05 -0.34492E-05 1673 0.361E-03
2062 T= 1551. E= -.14734067E+04 F= -.16035825E+04 E0= -.16036083E+04 EK= 0.57540E+02 SP= 0.72E+02 SK= 0.16E+00
Information: wavefunction orthogonal band 1206 0.8951
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160283203540E+04 0.75047E+00 -0.12271E+00 2420 0.780E-01 0.571E-01
RMM: 2 -0.160292891344E+04 -0.96878E-01 -0.33155E-01 2907 0.304E-01 0.138E+00
RMM: 3 -0.160297330704E+04 -0.44394E-01 -0.51206E-02 2652 0.125E-01 0.203E+00
RMM: 4 -0.160319231971E+04 -0.21901E+00 -0.45123E-02 2589 0.104E-01 0.255E+00
RMM: 5 -0.160298098256E+04 0.21134E+00 -0.25203E-02 2524 0.843E-02 0.244E+00
RMM: 6 -0.160287044379E+04 0.11054E+00 -0.14142E-02 2529 0.691E-02 0.466E-01
RMM: 7 -0.160286849244E+04 0.19514E-02 -0.45786E-03 2501 0.412E-02 0.395E-01
RMM: 8 -0.160287473107E+04 -0.62386E-02 -0.40366E-03 2581 0.312E-02 0.480E-01
RMM: 9 -0.160286605460E+04 0.86765E-02 -0.19784E-03 2519 0.252E-02 0.203E-01
RMM: 10 -0.160286579149E+04 0.26311E-03 -0.92653E-04 2446 0.200E-02 0.177E-01
RMM: 11 -0.160286563336E+04 0.15813E-03 -0.54639E-04 2477 0.147E-02 0.120E-01
RMM: 12 -0.160286539822E+04 0.23514E-03 -0.22946E-04 2427 0.101E-02 0.644E-02
RMM: 13 -0.160286529465E+04 0.10357E-03 -0.90331E-05 2288 0.575E-03 0.386E-02
RMM: 14 -0.160286527720E+04 0.17457E-04 -0.31703E-05 1652 0.355E-03 0.212E-02
RMM: 15 -0.160286527003E+04 0.71650E-05 -0.12695E-05 1375 0.225E-03
2063 T= 1513. E= -.14733925E+04 F= -.16028653E+04 E0= -.16028910E+04 EK= 0.56130E+02 SP= 0.73E+02 SK= 0.18E+00
Information: wavefunction orthogonal band 1208 0.8940
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160188740606E+04 0.97787E+00 -0.12451E+00 2421 0.785E-01 0.528E-01
RMM: 2 -0.160235849115E+04 -0.47109E+00 -0.35148E-01 2865 0.311E-01 0.378E+00
RMM: 3 -0.160193622506E+04 0.42227E+00 -0.60691E-02 2574 0.140E-01 0.910E-01
RMM: 4 -0.160213988521E+04 -0.20366E+00 -0.45694E-02 2639 0.103E-01 0.200E+00
RMM: 5 -0.160205389420E+04 0.85991E-01 -0.24443E-02 2523 0.806E-02 0.259E+00
RMM: 6 -0.160192529239E+04 0.12860E+00 -0.13354E-02 2515 0.681E-02 0.387E-01
RMM: 7 -0.160193228196E+04 -0.69896E-02 -0.62753E-03 2582 0.422E-02 0.511E-01
RMM: 8 -0.160192464152E+04 0.76404E-02 -0.36163E-03 2533 0.314E-02 0.390E-01
RMM: 9 -0.160192216058E+04 0.24809E-02 -0.17792E-03 2486 0.262E-02 0.235E-01
RMM: 10 -0.160192181150E+04 0.34908E-03 -0.10997E-03 2484 0.208E-02 0.152E-01
RMM: 11 -0.160192135735E+04 0.45416E-03 -0.56055E-04 2474 0.148E-02 0.126E-01
RMM: 12 -0.160192104956E+04 0.30779E-03 -0.20300E-04 2380 0.952E-03 0.690E-02
RMM: 13 -0.160192097977E+04 0.69792E-04 -0.76108E-05 2198 0.560E-03 0.395E-02
RMM: 14 -0.160192097679E+04 0.29763E-05 -0.35757E-05 1671 0.342E-03
2064 T= 1469. E= -.14733651E+04 F= -.16019210E+04 E0= -.16019393E+04 EK= 0.54513E+02 SP= 0.74E+02 SK= 0.17E+00
Information: wavefunction orthogonal band 1210 0.8758
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160105712241E+04 0.86386E+00 -0.11848E+00 2420 0.774E-01 0.535E-01
RMM: 2 -0.160118750344E+04 -0.13038E+00 -0.31965E-01 2898 0.297E-01 0.200E+00
RMM: 3 -0.160113766911E+04 0.49834E-01 -0.47635E-02 2634 0.123E-01 0.136E+00
RMM: 4 -0.160139800764E+04 -0.26034E+00 -0.34145E-02 2510 0.101E-01 0.393E+00
RMM: 5 -0.160111852009E+04 0.27949E+00 -0.18162E-02 2498 0.787E-02 0.750E-01
RMM: 6 -0.160110016458E+04 0.18356E-01 -0.67502E-03 2522 0.507E-02 0.448E-01
RMM: 7 -0.160109097075E+04 0.91938E-02 -0.33208E-03 2472 0.343E-02 0.355E-01
RMM: 8 -0.160109237489E+04 -0.14041E-02 -0.23262E-03 2514 0.289E-02 0.340E-01
RMM: 9 -0.160109528165E+04 -0.29068E-02 -0.22120E-03 2617 0.242E-02 0.408E-01
RMM: 10 -0.160108954156E+04 0.57401E-02 -0.12335E-03 2542 0.202E-02 0.175E-01
RMM: 11 -0.160108937532E+04 0.16625E-03 -0.56814E-04 2459 0.154E-02 0.116E-01
RMM: 12 -0.160108932459E+04 0.50722E-04 -0.20902E-04 2359 0.983E-03 0.694E-02
RMM: 13 -0.160108917551E+04 0.14909E-03 -0.82512E-05 2234 0.500E-03 0.343E-02
RMM: 14 -0.160108914024E+04 0.35270E-04 -0.25396E-05 1613 0.313E-03 0.216E-02
RMM: 15 -0.160108914086E+04 -0.62071E-06 -0.98032E-06 1372 0.198E-03
2065 T= 1430. E= -.14733319E+04 F= -.16010891E+04 E0= -.16010965E+04 EK= 0.53060E+02 SP= 0.75E+02 SK= 0.15E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160066138339E+04 0.42776E+00 -0.11729E+00 2420 0.759E-01 0.545E-01
RMM: 2 -0.160071930747E+04 -0.57924E-01 -0.33353E-01 2925 0.292E-01 0.899E-01
RMM: 3 -0.160093375600E+04 -0.21445E+00 -0.54456E-02 2630 0.127E-01 0.297E+00
RMM: 4 -0.160095024189E+04 -0.16486E-01 -0.38573E-02 2601 0.982E-02 0.196E+00
RMM: 5 -0.160085073242E+04 0.99509E-01 -0.23820E-02 2522 0.812E-02 0.301E+00
RMM: 6 -0.160070202330E+04 0.14871E+00 -0.16842E-02 2554 0.741E-02 0.544E-01
RMM: 7 -0.160070236065E+04 -0.33735E-03 -0.66337E-03 2549 0.468E-02 0.402E-01
RMM: 8 -0.160070205833E+04 0.30232E-03 -0.34481E-03 2508 0.305E-02 0.505E-01
RMM: 9 -0.160069634333E+04 0.57150E-02 -0.15548E-03 2454 0.251E-02 0.220E-01
RMM: 10 -0.160069640494E+04 -0.61613E-04 -0.92506E-04 2474 0.197E-02 0.182E-01
RMM: 11 -0.160069616992E+04 0.23502E-03 -0.61882E-04 2487 0.159E-02 0.156E-01
RMM: 12 -0.160069582585E+04 0.34407E-03 -0.29490E-04 2452 0.111E-02 0.798E-02
RMM: 13 -0.160069563669E+04 0.18916E-03 -0.97855E-05 2298 0.650E-03 0.429E-02
RMM: 14 -0.160069560239E+04 0.34304E-04 -0.34911E-05 1672 0.368E-03 0.202E-02
RMM: 15 -0.160069559806E+04 0.43275E-05 -0.13134E-05 1378 0.228E-03
2066 T= 1404. E= -.14733179E+04 F= -.16006956E+04 E0= -.16006939E+04 EK= 0.52101E+02 SP= 0.75E+02 SK= 0.12E+00
Information: wavefunction orthogonal band 1209 0.8740
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160082054955E+04 -0.12495E+00 -0.11603E+00 2422 0.752E-01 0.546E-01
RMM: 2 -0.160091242391E+04 -0.91874E-01 -0.32846E-01 2920 0.288E-01 0.140E+00
RMM: 3 -0.160095807965E+04 -0.45656E-01 -0.49456E-02 2649 0.123E-01 0.202E+00
RMM: 4 -0.160138116046E+04 -0.42308E+00 -0.43836E-02 2585 0.102E-01 0.371E+00
RMM: 5 -0.160091295923E+04 0.46820E+00 -0.25529E-02 2524 0.885E-02 0.162E+00
RMM: 6 -0.160085966977E+04 0.53289E-01 -0.12240E-02 2523 0.648E-02 0.431E-01
RMM: 7 -0.160085633280E+04 0.33370E-02 -0.41750E-03 2526 0.386E-02 0.327E-01
RMM: 8 -0.160086480157E+04 -0.84688E-02 -0.31646E-03 2560 0.294E-02 0.490E-01
RMM: 9 -0.160085585386E+04 0.89477E-02 -0.18386E-03 2535 0.233E-02 0.248E-01
RMM: 10 -0.160085534617E+04 0.50769E-03 -0.10559E-03 2504 0.201E-02 0.175E-01
RMM: 11 -0.160085552005E+04 -0.17387E-03 -0.53807E-04 2470 0.146E-02 0.128E-01
RMM: 12 -0.160085486517E+04 0.65488E-03 -0.27210E-04 2448 0.100E-02 0.765E-02
RMM: 13 -0.160085470843E+04 0.15674E-03 -0.78682E-05 2241 0.596E-03 0.349E-02
RMM: 14 -0.160085469557E+04 0.12862E-04 -0.32799E-05 1651 0.338E-03 0.222E-02
RMM: 15 -0.160085468571E+04 0.98625E-05 -0.11951E-05 1374 0.213E-03
2067 T= 1395. E= -.14733213E+04 F= -.16008547E+04 E0= -.16008482E+04 EK= 0.51767E+02 SP= 0.76E+02 SK= 0.83E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160148100885E+04 -0.62631E+00 -0.12116E+00 2422 0.766E-01 0.552E-01
RMM: 2 -0.160154074584E+04 -0.59737E-01 -0.34334E-01 2922 0.294E-01 0.955E-01
RMM: 3 -0.160176922651E+04 -0.22848E+00 -0.54901E-02 2668 0.127E-01 0.310E+00
RMM: 4 -0.160160612763E+04 0.16310E+00 -0.33314E-02 2497 0.102E-01 0.171E+00
RMM: 5 -0.160152753635E+04 0.78591E-01 -0.12628E-02 2458 0.706E-02 0.573E-01
RMM: 6 -0.160157244242E+04 -0.44906E-01 -0.73384E-03 2534 0.439E-02 0.154E+00
RMM: 7 -0.160151905593E+04 0.53386E-01 -0.38795E-03 2512 0.361E-02 0.360E-01
RMM: 8 -0.160152677019E+04 -0.77143E-02 -0.34275E-03 2609 0.301E-02 0.501E-01
RMM: 9 -0.160151760804E+04 0.91622E-02 -0.20600E-03 2558 0.250E-02 0.253E-01
RMM: 10 -0.160151706694E+04 0.54110E-03 -0.93520E-04 2466 0.201E-02 0.184E-01
RMM: 11 -0.160151718205E+04 -0.11510E-03 -0.60271E-04 2486 0.158E-02 0.168E-01
RMM: 12 -0.160151667737E+04 0.50468E-03 -0.28367E-04 2439 0.111E-02 0.779E-02
RMM: 13 -0.160151659605E+04 0.81323E-04 -0.92273E-05 2294 0.636E-03 0.374E-02
RMM: 14 -0.160151655774E+04 0.38311E-04 -0.44736E-05 1764 0.360E-03 0.265E-02
RMM: 15 -0.160151654740E+04 0.10334E-04 -0.14851E-05 1395 0.240E-03 0.167E-02
RMM: 16 -0.160151654437E+04 0.30314E-05 -0.75756E-06 1373 0.169E-03
2068 T= 1402. E= -.14733258E+04 F= -.16015165E+04 E0= -.16015088E+04 EK= 0.52024E+02 SP= 0.76E+02 SK= 0.54E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160253874973E+04 -0.10222E+01 -0.12867E+00 2422 0.775E-01 0.560E-01
RMM: 2 -0.160257660275E+04 -0.37853E-01 -0.39109E-01 2953 0.305E-01 0.335E-01
RMM: 3 -0.160305978179E+04 -0.48318E+00 -0.67397E-02 2653 0.138E-01 0.369E+00
RMM: 4 -0.160261974817E+04 0.44003E+00 -0.23105E-02 2506 0.888E-02 0.134E+00
RMM: 5 -0.160259297715E+04 0.26771E-01 -0.14274E-02 2537 0.671E-02 0.704E-01
RMM: 6 -0.160263230609E+04 -0.39329E-01 -0.75784E-03 2543 0.441E-02 0.150E+00
RMM: 7 -0.160258083788E+04 0.51468E-01 -0.41637E-03 2502 0.380E-02 0.361E-01
RMM: 8 -0.160258938956E+04 -0.85517E-02 -0.30319E-03 2591 0.289E-02 0.433E-01
RMM: 9 -0.160258145405E+04 0.79355E-02 -0.17926E-03 2556 0.223E-02 0.265E-01
RMM: 10 -0.160257983499E+04 0.16191E-02 -0.10336E-03 2517 0.194E-02 0.186E-01
RMM: 11 -0.160258000286E+04 -0.16787E-03 -0.72604E-04 2520 0.168E-02 0.155E-01
RMM: 12 -0.160257946998E+04 0.53288E-03 -0.38746E-04 2472 0.127E-02 0.815E-02
RMM: 13 -0.160257937291E+04 0.97067E-04 -0.11371E-04 2321 0.722E-03 0.447E-02
RMM: 14 -0.160257933697E+04 0.35935E-04 -0.42197E-05 1779 0.405E-03 0.288E-02
RMM: 15 -0.160257933028E+04 0.66947E-05 -0.15581E-05 1384 0.254E-03
2069 T= 1422. E= -.14733428E+04 F= -.16025793E+04 E0= -.16025722E+04 EK= 0.52750E+02 SP= 0.76E+02 SK= 0.34E-01
Information: wavefunction orthogonal band 1209 0.8918
Information: wavefunction orthogonal band 1210 0.8915
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160382274614E+04 -0.12434E+01 -0.12912E+00 2423 0.772E-01 0.567E-01
RMM: 2 -0.160389510973E+04 -0.72364E-01 -0.40335E-01 2946 0.309E-01 0.122E+00
RMM: 3 -0.160402286070E+04 -0.12775E+00 -0.53696E-02 2616 0.130E-01 0.245E+00
RMM: 4 -0.160405983797E+04 -0.36977E-01 -0.35177E-02 2540 0.102E-01 0.311E+00
RMM: 5 -0.160393009676E+04 0.12974E+00 -0.18156E-02 2522 0.766E-02 0.114E+00
RMM: 6 -0.160388110032E+04 0.48996E-01 -0.89587E-03 2551 0.529E-02 0.592E-01
RMM: 7 -0.160386565061E+04 0.15450E-01 -0.39521E-03 2475 0.376E-02 0.279E-01
RMM: 8 -0.160386719125E+04 -0.15406E-02 -0.18593E-03 2503 0.252E-02 0.306E-01
RMM: 9 -0.160386730001E+04 -0.10877E-03 -0.14087E-03 2551 0.196E-02 0.292E-01
RMM: 10 -0.160386484783E+04 0.24522E-02 -0.98570E-04 2541 0.182E-02 0.206E-01
RMM: 11 -0.160386460379E+04 0.24404E-03 -0.59708E-04 2523 0.152E-02 0.133E-01
RMM: 12 -0.160386439783E+04 0.20596E-03 -0.25739E-04 2418 0.108E-02 0.643E-02
RMM: 13 -0.160386432179E+04 0.76040E-04 -0.84931E-05 2281 0.610E-03 0.355E-02
RMM: 14 -0.160386431340E+04 0.83926E-05 -0.32957E-05 1656 0.334E-03
2070 T= 1449. E= -.14733653E+04 F= -.16038643E+04 E0= -.16038580E+04 EK= 0.53756E+02 SP= 0.77E+02 SK= 0.22E-01
Information: wavefunction orthogonal band 1203 0.8979
Information: wavefunction orthogonal band 1207 0.8997
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160512428499E+04 -0.12600E+01 -0.12560E+00 2420 0.785E-01 0.559E-01
RMM: 2 -0.160520795707E+04 -0.83672E-01 -0.36320E-01 2921 0.306E-01 0.117E+00
RMM: 3 -0.160531262384E+04 -0.10467E+00 -0.53773E-02 2644 0.129E-01 0.243E+00
RMM: 4 -0.160532299193E+04 -0.10368E-01 -0.40458E-02 2563 0.103E-01 0.160E+00
RMM: 5 -0.160539686701E+04 -0.73875E-01 -0.24864E-02 2540 0.818E-02 0.322E+00
RMM: 6 -0.160516469312E+04 0.23217E+00 -0.13090E-02 2508 0.667E-02 0.485E-01
RMM: 7 -0.160516571808E+04 -0.10250E-02 -0.59215E-03 2513 0.460E-02 0.422E-01
RMM: 8 -0.160516944460E+04 -0.37265E-02 -0.37016E-03 2551 0.313E-02 0.450E-01
RMM: 9 -0.160516212116E+04 0.73234E-02 -0.15762E-03 2487 0.227E-02 0.193E-01
RMM: 10 -0.160516167007E+04 0.45109E-03 -0.83153E-04 2460 0.187E-02 0.147E-01
RMM: 11 -0.160516191648E+04 -0.24641E-03 -0.67584E-04 2551 0.152E-02 0.155E-01
RMM: 12 -0.160516140112E+04 0.51536E-03 -0.29023E-04 2446 0.110E-02 0.630E-02
RMM: 13 -0.160516132003E+04 0.81094E-04 -0.93104E-05 2285 0.630E-03 0.382E-02
RMM: 14 -0.160516130744E+04 0.12583E-04 -0.34882E-05 1673 0.373E-03 0.211E-02
RMM: 15 -0.160516130432E+04 0.31216E-05 -0.14674E-05 1397 0.236E-03
2071 T= 1478. E= -.14733876E+04 F= -.16051613E+04 E0= -.16051551E+04 EK= 0.54814E+02 SP= 0.77E+02 SK= 0.16E-01
Information: wavefunction orthogonal band 1205 0.8982
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160623212710E+04 -0.10708E+01 -0.12779E+00 2421 0.800E-01 0.571E-01
RMM: 2 -0.160630718056E+04 -0.75053E-01 -0.35109E-01 2925 0.306E-01 0.134E+00
RMM: 3 -0.160642037299E+04 -0.11319E+00 -0.54239E-02 2617 0.131E-01 0.244E+00
RMM: 4 -0.160645369504E+04 -0.33322E-01 -0.29756E-02 2526 0.977E-02 0.289E+00
RMM: 5 -0.160630095570E+04 0.15274E+00 -0.14701E-02 2495 0.704E-02 0.103E+00
RMM: 6 -0.160628080065E+04 0.20155E-01 -0.69414E-03 2510 0.509E-02 0.486E-01
RMM: 7 -0.160627129372E+04 0.95069E-02 -0.33682E-03 2539 0.311E-02 0.333E-01
RMM: 8 -0.160626886722E+04 0.24265E-02 -0.17179E-03 2446 0.259E-02 0.275E-01
RMM: 9 -0.160627027177E+04 -0.14045E-02 -0.13721E-03 2527 0.228E-02 0.248E-01
RMM: 10 -0.160627173983E+04 -0.14681E-02 -0.16292E-03 2679 0.190E-02 0.288E-01
RMM: 11 -0.160626834944E+04 0.33904E-02 -0.98932E-04 2600 0.175E-02 0.142E-01
RMM: 12 -0.160626802929E+04 0.32014E-03 -0.34668E-04 2455 0.118E-02 0.805E-02
RMM: 13 -0.160626787763E+04 0.15166E-03 -0.96230E-05 2282 0.660E-03 0.316E-02
RMM: 14 -0.160626786412E+04 0.13512E-04 -0.31250E-05 1643 0.337E-03 0.203E-02
RMM: 15 -0.160626786318E+04 0.94724E-06 -0.10623E-05 1374 0.206E-03
2072 T= 1501. E= -.14734100E+04 F= -.16062679E+04 E0= -.16062603E+04 EK= 0.55698E+02 SP= 0.77E+02 SK= 0.15E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160695793934E+04 -0.69008E+00 -0.13196E+00 2420 0.802E-01 0.569E-01
RMM: 2 -0.160704273035E+04 -0.84791E-01 -0.38395E-01 2943 0.312E-01 0.135E+00
RMM: 3 -0.160714004004E+04 -0.97310E-01 -0.54320E-02 2629 0.132E-01 0.229E+00
RMM: 4 -0.160715665310E+04 -0.16613E-01 -0.27635E-02 2587 0.906E-02 0.196E+00
RMM: 5 -0.160702015162E+04 0.13650E+00 -0.10979E-02 2479 0.606E-02 0.121E+00
RMM: 6 -0.160700787660E+04 0.12275E-01 -0.80918E-03 2537 0.502E-02 0.541E-01
RMM: 7 -0.160700002357E+04 0.78530E-02 -0.30650E-03 2490 0.328E-02 0.317E-01
RMM: 8 -0.160700300342E+04 -0.29799E-02 -0.21727E-03 2577 0.242E-02 0.357E-01
RMM: 9 -0.160699977069E+04 0.32327E-02 -0.17935E-03 2605 0.211E-02 0.297E-01
RMM: 10 -0.160699769559E+04 0.20751E-02 -0.10509E-03 2530 0.199E-02 0.158E-01
RMM: 11 -0.160699766602E+04 0.29574E-04 -0.55434E-04 2474 0.154E-02 0.139E-01
RMM: 12 -0.160699742140E+04 0.24462E-03 -0.22869E-04 2351 0.105E-02 0.654E-02
RMM: 13 -0.160699737999E+04 0.41415E-04 -0.72323E-05 2220 0.570E-03 0.371E-02
RMM: 14 -0.160699736135E+04 0.18634E-04 -0.26443E-05 1619 0.327E-03 0.231E-02
RMM: 15 -0.160699735982E+04 0.15349E-05 -0.11324E-05 1374 0.210E-03
2073 T= 1515. E= -.14734256E+04 F= -.16069974E+04 E0= -.16069876E+04 EK= 0.56209E+02 SP= 0.77E+02 SK= 0.16E-01
Information: wavefunction orthogonal band 1210 0.8961
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160717332884E+04 -0.17597E+00 -0.13757E+00 2420 0.809E-01 0.580E-01
RMM: 2 -0.160737145960E+04 -0.19813E+00 -0.41583E-01 2951 0.322E-01 0.226E+00
RMM: 3 -0.160726755409E+04 0.10391E+00 -0.57423E-02 2617 0.136E-01 0.149E+00
RMM: 4 -0.160743246022E+04 -0.16491E+00 -0.46685E-02 2631 0.104E-01 0.176E+00
RMM: 5 -0.160738122783E+04 0.51232E-01 -0.23943E-02 2522 0.803E-02 0.293E+00
RMM: 6 -0.160722137329E+04 0.15985E+00 -0.15010E-02 2532 0.703E-02 0.607E-01
RMM: 7 -0.160721883133E+04 0.25420E-02 -0.58626E-03 2564 0.446E-02 0.337E-01
RMM: 8 -0.160722890858E+04 -0.10077E-01 -0.42388E-03 2573 0.318E-02 0.592E-01
RMM: 9 -0.160721604460E+04 0.12864E-01 -0.19529E-03 2482 0.268E-02 0.197E-01
RMM: 10 -0.160721602203E+04 0.22572E-04 -0.11041E-03 2513 0.202E-02 0.173E-01
RMM: 11 -0.160721579565E+04 0.22638E-03 -0.56219E-04 2467 0.154E-02 0.120E-01
RMM: 12 -0.160721557287E+04 0.22278E-03 -0.24383E-04 2378 0.105E-02 0.605E-02
RMM: 13 -0.160721553484E+04 0.38031E-04 -0.77536E-05 2220 0.584E-03 0.365E-02
RMM: 14 -0.160721551323E+04 0.21607E-04 -0.36320E-05 1689 0.340E-03 0.256E-02
RMM: 15 -0.160721550720E+04 0.60338E-05 -0.11999E-05 1382 0.220E-03
2074 T= 1515. E= -.14734287E+04 F= -.16072155E+04 E0= -.16072049E+04 EK= 0.56205E+02 SP= 0.78E+02 SK= 0.18E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160688523667E+04 0.33028E+00 -0.14802E+00 2423 0.828E-01 0.574E-01
RMM: 2 -0.160695019033E+04 -0.64954E-01 -0.43710E-01 2952 0.331E-01 0.967E-01
RMM: 3 -0.160713795951E+04 -0.18777E+00 -0.64396E-02 2616 0.141E-01 0.284E+00
RMM: 4 -0.160701925678E+04 0.11870E+00 -0.24464E-02 2500 0.948E-02 0.170E+00
RMM: 5 -0.160695832106E+04 0.60936E-01 -0.10494E-02 2609 0.576E-02 0.109E+00
RMM: 6 -0.160694444974E+04 0.13871E-01 -0.74866E-03 2542 0.468E-02 0.572E-01
RMM: 7 -0.160693366997E+04 0.10780E-01 -0.30741E-03 2477 0.334E-02 0.332E-01
RMM: 8 -0.160693210884E+04 0.15611E-02 -0.15250E-03 2451 0.246E-02 0.273E-01
RMM: 9 -0.160693358661E+04 -0.14778E-02 -0.13597E-03 2538 0.221E-02 0.296E-01
RMM: 10 -0.160693458398E+04 -0.99737E-03 -0.15040E-03 2677 0.194E-02 0.257E-01
RMM: 11 -0.160693194312E+04 0.26409E-02 -0.11080E-03 2657 0.171E-02 0.141E-01
RMM: 12 -0.160693122929E+04 0.71382E-03 -0.32477E-04 2434 0.116E-02 0.737E-02
RMM: 13 -0.160693113143E+04 0.97864E-04 -0.85077E-05 2212 0.609E-03 0.424E-02
RMM: 14 -0.160693110322E+04 0.28209E-04 -0.27896E-05 1628 0.330E-03 0.214E-02
RMM: 15 -0.160693110081E+04 0.24099E-05 -0.98581E-06 1373 0.201E-03
2075 T= 1502. E= -.14734065E+04 F= -.16069311E+04 E0= -.16069210E+04 EK= 0.55712E+02 SP= 0.78E+02 SK= 0.19E-01
Information: wavefunction orthogonal band 1205 0.8529
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160636422708E+04 0.56688E+00 -0.14704E+00 2422 0.829E-01 0.548E-01
RMM: 2 -0.160648980351E+04 -0.12558E+00 -0.43763E-01 2935 0.330E-01 0.179E+00
RMM: 3 -0.160648049467E+04 0.93088E-02 -0.61018E-02 2645 0.138E-01 0.175E+00
RMM: 4 -0.160672667839E+04 -0.24618E+00 -0.35560E-02 2537 0.104E-01 0.359E+00
RMM: 5 -0.160643588590E+04 0.29079E+00 -0.17638E-02 2489 0.779E-02 0.101E+00
RMM: 6 -0.160641871020E+04 0.17176E-01 -0.78444E-03 2496 0.562E-02 0.499E-01
RMM: 7 -0.160641572338E+04 0.29868E-02 -0.34159E-03 2510 0.338E-02 0.388E-01
RMM: 8 -0.160642000374E+04 -0.42804E-02 -0.36696E-03 2634 0.301E-02 0.488E-01
RMM: 9 -0.160641357567E+04 0.64281E-02 -0.24253E-03 2622 0.247E-02 0.269E-01
RMM: 10 -0.160641112918E+04 0.24465E-02 -0.11709E-03 2516 0.208E-02 0.182E-01
RMM: 11 -0.160641053127E+04 0.59791E-03 -0.60280E-04 2465 0.159E-02 0.136E-01
RMM: 12 -0.160641034426E+04 0.18701E-03 -0.23951E-04 2383 0.107E-02 0.721E-02
RMM: 13 -0.160641026243E+04 0.81825E-04 -0.77549E-05 2244 0.590E-03 0.424E-02
RMM: 14 -0.160641024120E+04 0.21231E-04 -0.27570E-05 1625 0.323E-03 0.242E-02
RMM: 15 -0.160641023368E+04 0.75201E-05 -0.11032E-05 1372 0.209E-03
2076 T= 1482. E= -.14733747E+04 F= -.16064102E+04 E0= -.16064003E+04 EK= 0.54992E+02 SP= 0.78E+02 SK= 0.18E-01
Information: wavefunction orthogonal band 1209 0.8585
Information: wavefunction orthogonal band 1210 0.8987
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160600577185E+04 0.40447E+00 -0.13511E+00 2422 0.804E-01 0.549E-01
RMM: 2 -0.160611074370E+04 -0.10497E+00 -0.39553E-01 2926 0.316E-01 0.162E+00
RMM: 3 -0.160613720770E+04 -0.26464E-01 -0.56377E-02 2645 0.134E-01 0.197E+00
RMM: 4 -0.160620405777E+04 -0.66850E-01 -0.38865E-02 2536 0.106E-01 0.300E+00
RMM: 5 -0.160632096671E+04 -0.11691E+00 -0.31586E-02 2586 0.896E-02 0.242E+00
RMM: 6 -0.160605442085E+04 0.26655E+00 -0.12889E-02 2507 0.673E-02 0.501E-01
RMM: 7 -0.160605561456E+04 -0.11937E-02 -0.64943E-03 2557 0.447E-02 0.402E-01
RMM: 8 -0.160605726723E+04 -0.16527E-02 -0.46252E-03 2611 0.322E-02 0.511E-01
RMM: 9 -0.160604805959E+04 0.92076E-02 -0.21562E-03 2499 0.273E-02 0.217E-01
RMM: 10 -0.160604792986E+04 0.12973E-03 -0.13146E-03 2534 0.213E-02 0.191E-01
RMM: 11 -0.160604773415E+04 0.19571E-03 -0.74144E-04 2487 0.167E-02 0.157E-01
RMM: 12 -0.160604702052E+04 0.71362E-03 -0.31105E-04 2414 0.119E-02 0.640E-02
RMM: 13 -0.160604696538E+04 0.55142E-04 -0.88696E-05 2259 0.650E-03 0.359E-02
RMM: 14 -0.160604695438E+04 0.10998E-04 -0.39642E-05 1740 0.355E-03 0.246E-02
RMM: 15 -0.160604694728E+04 0.71071E-05 -0.12321E-05 1383 0.219E-03
2077 T= 1467. E= -.14733618E+04 F= -.16060469E+04 E0= -.16060362E+04 EK= 0.54430E+02 SP= 0.78E+02 SK= 0.15E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160600278898E+04 0.44165E-01 -0.13211E+00 2430 0.784E-01 0.525E-01
RMM: 2 -0.160604530102E+04 -0.42512E-01 -0.40861E-01 2964 0.311E-01 0.427E-01
RMM: 3 -0.160657482959E+04 -0.52953E+00 -0.71438E-02 2590 0.145E-01 0.424E+00
RMM: 4 -0.160608499033E+04 0.48984E+00 -0.31646E-02 2462 0.107E-01 0.115E+00
RMM: 5 -0.160605902608E+04 0.25964E-01 -0.15355E-02 2589 0.704E-02 0.652E-01
RMM: 6 -0.160610719592E+04 -0.48170E-01 -0.70633E-03 2543 0.450E-02 0.156E+00
RMM: 7 -0.160604855079E+04 0.58645E-01 -0.31612E-03 2476 0.325E-02 0.372E-01
RMM: 8 -0.160605325272E+04 -0.47019E-02 -0.26932E-03 2571 0.287E-02 0.418E-01
RMM: 9 -0.160604724841E+04 0.60043E-02 -0.19343E-03 2583 0.228E-02 0.289E-01
RMM: 10 -0.160604571773E+04 0.15307E-02 -0.10072E-03 2500 0.199E-02 0.171E-01
RMM: 11 -0.160604575728E+04 -0.39546E-04 -0.64943E-04 2506 0.161E-02 0.135E-01
RMM: 12 -0.160604562063E+04 0.13665E-03 -0.33520E-04 2470 0.113E-02 0.849E-02
RMM: 13 -0.160604532221E+04 0.29842E-03 -0.11451E-04 2315 0.698E-03 0.404E-02
RMM: 14 -0.160604529239E+04 0.29819E-04 -0.35271E-05 1703 0.389E-03 0.218E-02
RMM: 15 -0.160604529002E+04 0.23684E-05 -0.13118E-05 1384 0.222E-03
2078 T= 1462. E= -.14733711E+04 F= -.16060453E+04 E0= -.16060339E+04 EK= 0.54237E+02 SP= 0.78E+02 SK= 0.10E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160628077378E+04 -0.23548E+00 -0.13724E+00 2428 0.791E-01 0.555E-01
RMM: 2 -0.160633014999E+04 -0.49376E-01 -0.42862E-01 2968 0.315E-01 0.692E-01
RMM: 3 -0.160664599643E+04 -0.31585E+00 -0.65571E-02 2591 0.144E-01 0.352E+00
RMM: 4 -0.160648998962E+04 0.15601E+00 -0.38713E-02 2565 0.105E-01 0.261E+00
RMM: 5 -0.160636239528E+04 0.12759E+00 -0.18866E-02 2485 0.848E-02 0.130E+00
RMM: 6 -0.160636189092E+04 0.50435E-03 -0.92895E-03 2591 0.509E-02 0.101E+00
RMM: 7 -0.160632711220E+04 0.34779E-01 -0.50802E-03 2510 0.420E-02 0.366E-01
RMM: 8 -0.160633006906E+04 -0.29569E-02 -0.24843E-03 2474 0.305E-02 0.409E-01
RMM: 9 -0.160632818794E+04 0.18811E-02 -0.16844E-03 2530 0.225E-02 0.289E-01
RMM: 10 -0.160632591099E+04 0.22770E-02 -0.12410E-03 2556 0.199E-02 0.185E-01
RMM: 11 -0.160632598016E+04 -0.69169E-04 -0.85176E-04 2570 0.165E-02 0.164E-01
RMM: 12 -0.160632496966E+04 0.10105E-02 -0.38741E-04 2465 0.124E-02 0.797E-02
RMM: 13 -0.160632485690E+04 0.11276E-03 -0.11574E-04 2299 0.729E-03 0.444E-02
RMM: 14 -0.160632483520E+04 0.21695E-04 -0.38457E-05 1690 0.391E-03 0.228E-02
RMM: 15 -0.160632482834E+04 0.68649E-05 -0.12935E-05 1379 0.229E-03
2079 T= 1465. E= -.14733804E+04 F= -.16063248E+04 E0= -.16063114E+04 EK= 0.54361E+02 SP= 0.79E+02 SK= 0.66E-02
Information: wavefunction orthogonal band 1208 0.8948
Information: wavefunction orthogonal band 1209 0.8794
Information: wavefunction orthogonal band 1210 0.8967
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160670520540E+04 -0.38037E+00 -0.13290E+00 2428 0.796E-01 0.588E-01
RMM: 2 -0.160678907318E+04 -0.83868E-01 -0.39592E-01 2939 0.310E-01 0.111E+00
RMM: 3 -0.160691160980E+04 -0.12254E+00 -0.56829E-02 2664 0.131E-01 0.260E+00
RMM: 4 -0.160696968641E+04 -0.58077E-01 -0.45043E-02 2555 0.110E-01 0.238E+00
RMM: 5 -0.160696874589E+04 0.94051E-03 -0.26487E-02 2534 0.863E-02 0.275E+00
RMM: 6 -0.160675363419E+04 0.21511E+00 -0.15113E-02 2527 0.712E-02 0.581E-01
RMM: 7 -0.160675616532E+04 -0.25311E-02 -0.73144E-03 2608 0.439E-02 0.429E-01
RMM: 8 -0.160675168395E+04 0.44814E-02 -0.38411E-03 2514 0.325E-02 0.508E-01
RMM: 9 -0.160674645576E+04 0.52282E-02 -0.18536E-03 2475 0.272E-02 0.234E-01
RMM: 10 -0.160674581861E+04 0.63715E-03 -0.11902E-03 2491 0.220E-02 0.174E-01
RMM: 11 -0.160674586864E+04 -0.50029E-04 -0.78007E-04 2516 0.170E-02 0.160E-01
RMM: 12 -0.160674543611E+04 0.43253E-03 -0.34687E-04 2450 0.123E-02 0.953E-02
RMM: 13 -0.160674532183E+04 0.11429E-03 -0.13261E-04 2319 0.777E-03 0.407E-02
RMM: 14 -0.160674532358E+04 -0.17530E-05 -0.51830E-05 1960 0.439E-03
2080 T= 1473. E= -.14733913E+04 F= -.16067453E+04 E0= -.16067270E+04 EK= 0.54654E+02 SP= 0.79E+02 SK= 0.42E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160715027512E+04 -0.40495E+00 -0.12909E+00 2423 0.785E-01 0.578E-01
RMM: 2 -0.160736228221E+04 -0.21201E+00 -0.39102E-01 2933 0.310E-01 0.256E+00
RMM: 3 -0.160723498205E+04 0.12730E+00 -0.56773E-02 2603 0.135E-01 0.144E+00
RMM: 4 -0.160749932784E+04 -0.26435E+00 -0.49657E-02 2541 0.115E-01 0.401E+00
RMM: 5 -0.160733546950E+04 0.16386E+00 -0.31426E-02 2562 0.920E-02 0.156E+00
RMM: 6 -0.160720684343E+04 0.12863E+00 -0.13396E-02 2500 0.674E-02 0.696E-01
RMM: 7 -0.160719348484E+04 0.13359E-01 -0.69663E-03 2520 0.468E-02 0.381E-01
RMM: 8 -0.160720515721E+04 -0.11672E-01 -0.54866E-03 2637 0.342E-02 0.553E-01
RMM: 9 -0.160719096144E+04 0.14196E-01 -0.27465E-03 2538 0.289E-02 0.283E-01
RMM: 10 -0.160718967087E+04 0.12906E-02 -0.15249E-03 2533 0.232E-02 0.173E-01
RMM: 11 -0.160718938713E+04 0.28374E-03 -0.80019E-04 2507 0.165E-02 0.147E-01
RMM: 12 -0.160718894323E+04 0.44391E-03 -0.33575E-04 2444 0.118E-02 0.844E-02
RMM: 13 -0.160718880878E+04 0.13444E-03 -0.10486E-04 2294 0.695E-03 0.460E-02
RMM: 14 -0.160718878584E+04 0.22938E-04 -0.47168E-05 1796 0.417E-03 0.273E-02
RMM: 15 -0.160718878018E+04 0.56680E-05 -0.17361E-05 1465 0.267E-03
2081 T= 1482. E= -.14733989E+04 F= -.16071888E+04 E0= -.16071640E+04 EK= 0.54996E+02 SP= 0.79E+02 SK= 0.27E-02
Information: wavefunction orthogonal band 1208 0.8851
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160746855310E+04 -0.27977E+00 -0.12736E+00 2425 0.765E-01 0.554E-01
RMM: 2 -0.160767237893E+04 -0.20383E+00 -0.39978E-01 2949 0.309E-01 0.240E+00
RMM: 3 -0.160754634401E+04 0.12603E+00 -0.52824E-02 2621 0.130E-01 0.136E+00
RMM: 4 -0.160766689668E+04 -0.12055E+00 -0.40905E-02 2538 0.107E-01 0.290E+00
RMM: 5 -0.160775333710E+04 -0.86440E-01 -0.30138E-02 2576 0.898E-02 0.245E+00
RMM: 6 -0.160751819930E+04 0.23514E+00 -0.12981E-02 2499 0.673E-02 0.549E-01
RMM: 7 -0.160751563831E+04 0.25610E-02 -0.57098E-03 2519 0.445E-02 0.422E-01
RMM: 8 -0.160751789459E+04 -0.22563E-02 -0.43290E-03 2592 0.317E-02 0.492E-01
RMM: 9 -0.160750922686E+04 0.86677E-02 -0.18954E-03 2486 0.263E-02 0.216E-01
RMM: 10 -0.160750920544E+04 0.21426E-04 -0.10194E-03 2488 0.202E-02 0.177E-01
RMM: 11 -0.160750897676E+04 0.22868E-03 -0.54644E-04 2455 0.152E-02 0.137E-01
RMM: 12 -0.160750871637E+04 0.26038E-03 -0.26201E-04 2399 0.103E-02 0.655E-02
RMM: 13 -0.160750861792E+04 0.98454E-04 -0.87617E-05 2271 0.610E-03 0.380E-02
RMM: 14 -0.160750858682E+04 0.31101E-04 -0.40822E-05 1707 0.349E-03 0.257E-02
RMM: 15 -0.160750858056E+04 0.62550E-05 -0.13879E-05 1396 0.234E-03
2082 T= 1489. E= -.14734134E+04 F= -.16075086E+04 E0= -.16074773E+04 EK= 0.55224E+02 SP= 0.79E+02 SK= 0.20E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160744943323E+04 0.59154E-01 -0.12337E+00 2423 0.761E-01 0.538E-01
RMM: 2 -0.160751155277E+04 -0.62120E-01 -0.37208E-01 2955 0.304E-01 0.108E+00
RMM: 3 -0.160767156201E+04 -0.16001E+00 -0.51009E-02 2649 0.127E-01 0.269E+00
RMM: 4 -0.160760275599E+04 0.68806E-01 -0.37171E-02 2624 0.952E-02 0.162E+00
RMM: 5 -0.160755659980E+04 0.46156E-01 -0.15574E-02 2513 0.692E-02 0.151E+00
RMM: 6 -0.160750039580E+04 0.56204E-01 -0.60270E-03 2505 0.432E-02 0.835E-01
RMM: 7 -0.160748853955E+04 0.11856E-01 -0.55637E-03 2592 0.406E-02 0.278E-01
RMM: 8 -0.160749614240E+04 -0.76029E-02 -0.31025E-03 2575 0.291E-02 0.420E-01
RMM: 9 -0.160748979143E+04 0.63510E-02 -0.21614E-03 2594 0.233E-02 0.325E-01
RMM: 10 -0.160748791409E+04 0.18773E-02 -0.10726E-03 2513 0.198E-02 0.201E-01
RMM: 11 -0.160748785391E+04 0.60175E-04 -0.83085E-04 2580 0.166E-02 0.147E-01
RMM: 12 -0.160748740352E+04 0.45039E-03 -0.34035E-04 2444 0.118E-02 0.676E-02
RMM: 13 -0.160748730602E+04 0.97503E-04 -0.10282E-04 2302 0.686E-03 0.410E-02
RMM: 14 -0.160748729957E+04 0.64553E-05 -0.37406E-05 1713 0.368E-03
2083 T= 1486. E= -.14734258E+04 F= -.16074873E+04 E0= -.16074505E+04 EK= 0.55123E+02 SP= 0.79E+02 SK= 0.14E-02
Information: wavefunction orthogonal band 1209 0.8980
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160703950334E+04 0.44780E+00 -0.13005E+00 2420 0.788E-01 0.528E-01
RMM: 2 -0.160717404550E+04 -0.13454E+00 -0.37407E-01 2927 0.313E-01 0.209E+00
RMM: 3 -0.160712205295E+04 0.51993E-01 -0.52080E-02 2643 0.129E-01 0.131E+00
RMM: 4 -0.160755443183E+04 -0.43238E+00 -0.43575E-02 2622 0.980E-02 0.397E+00
RMM: 5 -0.160712929496E+04 0.42514E+00 -0.26935E-02 2536 0.885E-02 0.117E+00
RMM: 6 -0.160708881160E+04 0.40483E-01 -0.12154E-02 2518 0.637E-02 0.657E-01
RMM: 7 -0.160707946540E+04 0.93462E-02 -0.46714E-03 2515 0.387E-02 0.325E-01
RMM: 8 -0.160709596647E+04 -0.16501E-01 -0.52081E-03 2648 0.336E-02 0.627E-01
RMM: 9 -0.160707906875E+04 0.16898E-01 -0.31673E-03 2604 0.299E-02 0.298E-01
RMM: 10 -0.160707712481E+04 0.19439E-02 -0.13318E-03 2487 0.233E-02 0.159E-01
RMM: 11 -0.160707723055E+04 -0.10575E-03 -0.83859E-04 2525 0.173E-02 0.158E-01
RMM: 12 -0.160707684092E+04 0.38964E-03 -0.31074E-04 2406 0.119E-02 0.669E-02
RMM: 13 -0.160707678881E+04 0.52109E-04 -0.93473E-05 2272 0.643E-03 0.379E-02
RMM: 14 -0.160707677970E+04 0.91118E-05 -0.34874E-05 1669 0.362E-03
2084 T= 1474. E= -.14734082E+04 F= -.16070768E+04 E0= -.16070368E+04 EK= 0.54675E+02 SP= 0.79E+02 SK= 0.68E-03
Information: wavefunction orthogonal band 1203 0.8960
Information: wavefunction orthogonal band 1207 0.8903
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160654523234E+04 0.53156E+00 -0.13642E+00 2422 0.802E-01 0.534E-01
RMM: 2 -0.160669663295E+04 -0.15140E+00 -0.40528E-01 2932 0.321E-01 0.224E+00
RMM: 3 -0.160662874938E+04 0.67884E-01 -0.54202E-02 2655 0.131E-01 0.132E+00
RMM: 4 -0.160667104882E+04 -0.42299E-01 -0.28230E-02 2641 0.872E-02 0.162E+00
RMM: 5 -0.160665192444E+04 0.19124E-01 -0.12789E-02 2514 0.612E-02 0.159E+00
RMM: 6 -0.160660353846E+04 0.48386E-01 -0.91873E-03 2548 0.508E-02 0.698E-01
RMM: 7 -0.160658730532E+04 0.16233E-01 -0.35753E-03 2472 0.369E-02 0.318E-01
RMM: 8 -0.160660425150E+04 -0.16946E-01 -0.46889E-03 2675 0.328E-02 0.571E-01
RMM: 9 -0.160658839483E+04 0.15857E-01 -0.28735E-03 2627 0.269E-02 0.290E-01
RMM: 10 -0.160658672564E+04 0.16692E-02 -0.15225E-03 2546 0.232E-02 0.175E-01
RMM: 11 -0.160658665587E+04 0.69768E-04 -0.75155E-04 2497 0.163E-02 0.133E-01
RMM: 12 -0.160658606379E+04 0.59208E-03 -0.27876E-04 2418 0.105E-02 0.683E-02
RMM: 13 -0.160658596430E+04 0.99492E-04 -0.92646E-05 2285 0.633E-03 0.348E-02
RMM: 14 -0.160658593461E+04 0.29690E-04 -0.28732E-05 1638 0.337E-03 0.272E-02
RMM: 15 -0.160658592619E+04 0.84160E-05 -0.11265E-05 1373 0.217E-03
2085 T= 1461. E= -.14733800E+04 F= -.16065859E+04 E0= -.16065465E+04 EK= 0.54182E+02 SP= 0.79E+02 SK= 0.62E-04
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160631721092E+04 0.26872E+00 -0.12848E+00 2420 0.771E-01 0.520E-01
RMM: 2 -0.160646369359E+04 -0.14648E+00 -0.40941E-01 2960 0.312E-01 0.187E+00
RMM: 3 -0.160641053107E+04 0.53163E-01 -0.50848E-02 2632 0.127E-01 0.158E+00
RMM: 4 -0.160677163829E+04 -0.36111E+00 -0.42611E-02 2661 0.969E-02 0.330E+00
RMM: 5 -0.160645098251E+04 0.32066E+00 -0.24298E-02 2526 0.849E-02 0.191E+00
RMM: 6 -0.160636112737E+04 0.89855E-01 -0.14287E-02 2545 0.687E-02 0.492E-01
RMM: 7 -0.160636335786E+04 -0.22305E-02 -0.56973E-03 2580 0.410E-02 0.393E-01
RMM: 8 -0.160637392387E+04 -0.10566E-01 -0.45605E-03 2590 0.326E-02 0.631E-01
RMM: 9 -0.160635916899E+04 0.14755E-01 -0.23796E-03 2532 0.277E-02 0.223E-01
RMM: 10 -0.160635905817E+04 0.11081E-03 -0.12952E-03 2524 0.213E-02 0.192E-01
RMM: 11 -0.160635884195E+04 0.21622E-03 -0.56625E-04 2448 0.153E-02 0.123E-01
RMM: 12 -0.160635847473E+04 0.36722E-03 -0.28061E-04 2396 0.105E-02 0.859E-02
RMM: 13 -0.160635830469E+04 0.17004E-03 -0.90126E-05 2273 0.649E-03 0.398E-02
RMM: 14 -0.160635828873E+04 0.15963E-04 -0.31607E-05 1652 0.356E-03 0.214E-02
RMM: 15 -0.160635828546E+04 0.32655E-05 -0.12307E-05 1374 0.218E-03
2086 T= 1455. E= -.14733733E+04 F= -.16063583E+04 E0= -.16063224E+04 EK= 0.53966E+02 SP= 0.79E+02 SK= 0.24E-03
Information: wavefunction orthogonal band 1200 0.8775
Information: wavefunction orthogonal band 1201 0.8816
Information: wavefunction orthogonal band 1210 0.8922
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160639756846E+04 -0.39280E-01 -0.11419E+00 2421 0.734E-01 0.491E-01
RMM: 2 -0.160645974335E+04 -0.62175E-01 -0.34784E-01 2948 0.291E-01 0.983E-01
RMM: 3 -0.160654985105E+04 -0.90108E-01 -0.47169E-02 2687 0.120E-01 0.225E+00
RMM: 4 -0.160681215289E+04 -0.26230E+00 -0.34221E-02 2536 0.975E-02 0.359E+00
RMM: 5 -0.160647188836E+04 0.34026E+00 -0.17796E-02 2505 0.769E-02 0.119E+00
RMM: 6 -0.160643976985E+04 0.32119E-01 -0.91465E-03 2512 0.568E-02 0.467E-01
RMM: 7 -0.160643860075E+04 0.11691E-02 -0.39286E-03 2531 0.351E-02 0.357E-01
RMM: 8 -0.160644385096E+04 -0.52502E-02 -0.34063E-03 2594 0.283E-02 0.532E-01
RMM: 9 -0.160643368758E+04 0.10163E-01 -0.19302E-03 2539 0.251E-02 0.199E-01
RMM: 10 -0.160643352462E+04 0.16296E-03 -0.86920E-04 2471 0.188E-02 0.177E-01
RMM: 11 -0.160643336817E+04 0.15645E-03 -0.49734E-04 2461 0.144E-02 0.139E-01
RMM: 12 -0.160643308389E+04 0.28428E-03 -0.22888E-04 2347 0.101E-02 0.706E-02
RMM: 13 -0.160643302680E+04 0.57091E-04 -0.74340E-05 2187 0.574E-03 0.368E-02
RMM: 14 -0.160643300402E+04 0.22777E-04 -0.34836E-05 1670 0.331E-03 0.234E-02
RMM: 15 -0.160643299691E+04 0.71100E-05 -0.95057E-06 1373 0.193E-03
2087 T= 1458. E= -.14733878E+04 F= -.16064330E+04 E0= -.16064007E+04 EK= 0.54071E+02 SP= 0.79E+02 SK= 0.16E-02
Information: wavefunction orthogonal band 1205 0.8915
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160653972513E+04 -0.10672E+00 -0.11451E+00 2421 0.738E-01 0.534E-01
RMM: 2 -0.160663719279E+04 -0.97468E-01 -0.33979E-01 2937 0.292E-01 0.166E+00
RMM: 3 -0.160665457265E+04 -0.17380E-01 -0.47610E-02 2669 0.122E-01 0.184E+00
RMM: 4 -0.160700296929E+04 -0.34840E+00 -0.37676E-02 2526 0.101E-01 0.401E+00
RMM: 5 -0.160658962935E+04 0.41334E+00 -0.22743E-02 2516 0.851E-02 0.780E-01
RMM: 6 -0.160657945316E+04 0.10176E-01 -0.62063E-03 2488 0.537E-02 0.340E-01
RMM: 7 -0.160658554175E+04 -0.60886E-02 -0.43683E-03 2566 0.326E-02 0.553E-01
RMM: 8 -0.160657605961E+04 0.94821E-02 -0.24695E-03 2508 0.289E-02 0.258E-01
RMM: 9 -0.160658241123E+04 -0.63516E-02 -0.24058E-03 2649 0.235E-02 0.375E-01
RMM: 10 -0.160657529957E+04 0.71117E-02 -0.12569E-03 2588 0.183E-02 0.199E-01
RMM: 11 -0.160657506355E+04 0.23602E-03 -0.75063E-04 2552 0.157E-02 0.181E-01
RMM: 12 -0.160657443181E+04 0.63174E-03 -0.29126E-04 2401 0.114E-02 0.692E-02
RMM: 13 -0.160657437436E+04 0.57447E-04 -0.97217E-05 2283 0.661E-03 0.336E-02
RMM: 14 -0.160657436372E+04 0.10638E-04 -0.29671E-05 1644 0.352E-03 0.248E-02
RMM: 15 -0.160657435774E+04 0.59800E-05 -0.11044E-05 1372 0.213E-03
2088 T= 1463. E= -.14734075E+04 F= -.16065744E+04 E0= -.16065436E+04 EK= 0.54276E+02 SP= 0.79E+02 SK= 0.38E-02
Information: wavefunction orthogonal band 1207 0.8931
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160646053011E+04 0.11383E+00 -0.11571E+00 2420 0.752E-01 0.523E-01
RMM: 2 -0.160655724425E+04 -0.96714E-01 -0.32480E-01 2924 0.293E-01 0.166E+00
RMM: 3 -0.160656653701E+04 -0.92928E-02 -0.47172E-02 2674 0.121E-01 0.177E+00
RMM: 4 -0.160693368843E+04 -0.36715E+00 -0.40713E-02 2517 0.106E-01 0.432E+00
RMM: 5 -0.160651528075E+04 0.41841E+00 -0.22017E-02 2512 0.856E-02 0.626E-01
RMM: 6 -0.160650443277E+04 0.10848E-01 -0.67673E-03 2526 0.515E-02 0.449E-01
RMM: 7 -0.160649673643E+04 0.76963E-02 -0.37489E-03 2507 0.350E-02 0.309E-01
RMM: 8 -0.160650437401E+04 -0.76376E-02 -0.30806E-03 2628 0.263E-02 0.437E-01
RMM: 9 -0.160649555982E+04 0.88142E-02 -0.17761E-03 2574 0.217E-02 0.287E-01
RMM: 10 -0.160649465294E+04 0.90688E-03 -0.12513E-03 2615 0.192E-02 0.177E-01
RMM: 11 -0.160649443963E+04 0.21331E-03 -0.60849E-04 2498 0.152E-02 0.143E-01
RMM: 12 -0.160649405452E+04 0.38510E-03 -0.25820E-04 2402 0.104E-02 0.840E-02
RMM: 13 -0.160649394599E+04 0.10854E-03 -0.86398E-05 2274 0.634E-03 0.378E-02
RMM: 14 -0.160649393273E+04 0.13261E-04 -0.28108E-05 1630 0.349E-03 0.241E-02
RMM: 15 -0.160649392847E+04 0.42554E-05 -0.11264E-05 1374 0.215E-03
2089 T= 1464. E= -.14734157E+04 F= -.16064939E+04 E0= -.16064626E+04 EK= 0.54304E+02 SP= 0.79E+02 SK= 0.67E-02
Information: wavefunction orthogonal band 1210 0.8868
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160604334301E+04 0.45059E+00 -0.11832E+00 2421 0.763E-01 0.548E-01
RMM: 2 -0.160610172913E+04 -0.58386E-01 -0.33139E-01 2924 0.298E-01 0.109E+00
RMM: 3 -0.160628038706E+04 -0.17866E+00 -0.49634E-02 2640 0.124E-01 0.282E+00
RMM: 4 -0.160616011861E+04 0.12027E+00 -0.32084E-02 2609 0.921E-02 0.137E+00
RMM: 5 -0.160611877680E+04 0.41342E-01 -0.12877E-02 2516 0.643E-02 0.108E+00
RMM: 6 -0.160609035837E+04 0.28418E-01 -0.52886E-03 2513 0.397E-02 0.943E-01
RMM: 7 -0.160607915249E+04 0.11206E-01 -0.42841E-03 2570 0.363E-02 0.331E-01
RMM: 8 -0.160608624018E+04 -0.70877E-02 -0.32898E-03 2633 0.282E-02 0.498E-01
RMM: 9 -0.160607990283E+04 0.63373E-02 -0.24798E-03 2640 0.254E-02 0.319E-01
RMM: 10 -0.160607757173E+04 0.23311E-02 -0.11413E-03 2506 0.212E-02 0.176E-01
RMM: 11 -0.160607769155E+04 -0.11983E-03 -0.78318E-04 2527 0.171E-02 0.169E-01
RMM: 12 -0.160607722087E+04 0.47069E-03 -0.31600E-04 2402 0.120E-02 0.744E-02
RMM: 13 -0.160607713979E+04 0.81079E-04 -0.97609E-05 2287 0.668E-03 0.350E-02
RMM: 14 -0.160607713439E+04 0.54010E-05 -0.29587E-05 1646 0.352E-03
2090 T= 1457. E= -.14734013E+04 F= -.16060771E+04 E0= -.16060440E+04 EK= 0.54050E+02 SP= 0.79E+02 SK= 0.11E-01
Information: wavefunction orthogonal band 1209 0.8937
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160547092885E+04 0.60621E+00 -0.11842E+00 2422 0.766E-01 0.546E-01
RMM: 2 -0.160551479530E+04 -0.43866E-01 -0.32095E-01 2916 0.298E-01 0.508E-01
RMM: 3 -0.160591277025E+04 -0.39797E+00 -0.63434E-02 2634 0.131E-01 0.326E+00
RMM: 4 -0.160565262488E+04 0.26015E+00 -0.34164E-02 2490 0.102E-01 0.226E+00
RMM: 5 -0.160577381990E+04 -0.12120E+00 -0.29418E-02 2565 0.899E-02 0.327E+00
RMM: 6 -0.160551621445E+04 0.25761E+00 -0.15293E-02 2512 0.705E-02 0.706E-01
RMM: 7 -0.160550483098E+04 0.11383E-01 -0.77691E-03 2543 0.504E-02 0.284E-01
RMM: 8 -0.160550866063E+04 -0.38297E-02 -0.31144E-03 2520 0.315E-02 0.364E-01
RMM: 9 -0.160550871952E+04 -0.58888E-04 -0.22350E-03 2576 0.235E-02 0.376E-01
RMM: 10 -0.160550402959E+04 0.46899E-02 -0.10584E-03 2498 0.191E-02 0.196E-01
RMM: 11 -0.160550424404E+04 -0.21445E-03 -0.92007E-04 2595 0.173E-02 0.188E-01
RMM: 12 -0.160550378967E+04 0.45437E-03 -0.42875E-04 2474 0.132E-02 0.838E-02
RMM: 13 -0.160550367185E+04 0.11782E-03 -0.15474E-04 2336 0.795E-03 0.575E-02
RMM: 14 -0.160550359579E+04 0.76055E-04 -0.52514E-05 1933 0.467E-03 0.306E-02
RMM: 15 -0.160550357380E+04 0.21999E-04 -0.19740E-05 1479 0.283E-03 0.173E-02
RMM: 16 -0.160550357150E+04 0.22996E-05 -0.81721E-06 1373 0.181E-03
2091 T= 1447. E= -.14733760E+04 F= -.16055036E+04 E0= -.16054690E+04 EK= 0.53687E+02 SP= 0.78E+02 SK= 0.17E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160509450630E+04 0.40907E+00 -0.11999E+00 2421 0.766E-01 0.511E-01
RMM: 2 -0.160514830073E+04 -0.53794E-01 -0.33534E-01 2926 0.299E-01 0.873E-01
RMM: 3 -0.160531427557E+04 -0.16597E+00 -0.52472E-02 2611 0.127E-01 0.267E+00
RMM: 4 -0.160539984518E+04 -0.85570E-01 -0.33625E-02 2630 0.919E-02 0.255E+00
RMM: 5 -0.160519835457E+04 0.20149E+00 -0.16458E-02 2500 0.721E-02 0.178E+00
RMM: 6 -0.160514054830E+04 0.57806E-01 -0.13634E-02 2583 0.627E-02 0.730E-01
RMM: 7 -0.160513126932E+04 0.92790E-02 -0.43464E-03 2475 0.405E-02 0.302E-01
RMM: 8 -0.160514144122E+04 -0.10172E-01 -0.35884E-03 2563 0.304E-02 0.563E-01
RMM: 9 -0.160513104797E+04 0.10393E-01 -0.22564E-03 2557 0.253E-02 0.291E-01
RMM: 10 -0.160512917567E+04 0.18723E-02 -0.10784E-03 2477 0.211E-02 0.153E-01
RMM: 11 -0.160512926971E+04 -0.94035E-04 -0.67261E-04 2490 0.166E-02 0.161E-01
RMM: 12 -0.160512905917E+04 0.21054E-03 -0.33991E-04 2432 0.123E-02 0.961E-02
RMM: 13 -0.160512893879E+04 0.12038E-03 -0.11826E-04 2305 0.744E-03 0.473E-02
RMM: 14 -0.160512891604E+04 0.22754E-04 -0.37161E-05 1704 0.391E-03 0.251E-02
RMM: 15 -0.160512891019E+04 0.58505E-05 -0.13910E-05 1376 0.235E-03
2092 T= 1444. E= -.14733589E+04 F= -.16051289E+04 E0= -.16050945E+04 EK= 0.53561E+02 SP= 0.78E+02 SK= 0.26E-01
Information: wavefunction orthogonal band 1207 0.8973
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160517387808E+04 -0.44962E-01 -0.11615E+00 2422 0.750E-01 0.537E-01
RMM: 2 -0.160534853769E+04 -0.17466E+00 -0.34542E-01 2945 0.295E-01 0.249E+00
RMM: 3 -0.160524191136E+04 0.10663E+00 -0.47144E-02 2604 0.124E-01 0.122E+00
RMM: 4 -0.160574356532E+04 -0.50165E+00 -0.43910E-02 2520 0.108E-01 0.476E+00
RMM: 5 -0.160522529351E+04 0.51827E+00 -0.25370E-02 2515 0.912E-02 0.678E-01
RMM: 6 -0.160522365199E+04 0.16415E-02 -0.80849E-03 2535 0.560E-02 0.544E-01
RMM: 7 -0.160521253651E+04 0.11115E-01 -0.41679E-03 2503 0.359E-02 0.415E-01
RMM: 8 -0.160521355844E+04 -0.10219E-02 -0.25132E-03 2525 0.284E-02 0.339E-01
RMM: 9 -0.160521290080E+04 0.65764E-03 -0.18030E-03 2585 0.208E-02 0.345E-01
RMM: 10 -0.160520913111E+04 0.37697E-02 -0.10653E-03 2527 0.194E-02 0.197E-01
RMM: 11 -0.160520885266E+04 0.27845E-03 -0.61508E-04 2484 0.156E-02 0.158E-01
RMM: 12 -0.160520860406E+04 0.24860E-03 -0.24887E-04 2336 0.109E-02 0.679E-02
RMM: 13 -0.160520855730E+04 0.46765E-04 -0.76189E-05 2192 0.589E-03 0.358E-02
RMM: 14 -0.160520854887E+04 0.84241E-05 -0.27826E-05 1621 0.324E-03
2093 T= 1454. E= -.14733585E+04 F= -.16052085E+04 E0= -.16051756E+04 EK= 0.53922E+02 SP= 0.78E+02 SK= 0.36E-01
Information: wavefunction orthogonal band 1205 0.8807
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160566905542E+04 -0.46050E+00 -0.11269E+00 2420 0.742E-01 0.554E-01
RMM: 2 -0.160587199540E+04 -0.20294E+00 -0.33856E-01 2945 0.289E-01 0.249E+00
RMM: 3 -0.160575785815E+04 0.11414E+00 -0.49205E-02 2573 0.126E-01 0.166E+00
RMM: 4 -0.160612162564E+04 -0.36377E+00 -0.48312E-02 2521 0.114E-01 0.428E+00
RMM: 5 -0.160581856699E+04 0.30306E+00 -0.30356E-02 2549 0.927E-02 0.140E+00
RMM: 6 -0.160571162748E+04 0.10694E+00 -0.10862E-02 2476 0.636E-02 0.627E-01
RMM: 7 -0.160570412039E+04 0.75071E-02 -0.48156E-03 2507 0.404E-02 0.371E-01
RMM: 8 -0.160572427107E+04 -0.20151E-01 -0.45546E-03 2595 0.333E-02 0.605E-01
RMM: 9 -0.160570365860E+04 0.20612E-01 -0.25591E-03 2559 0.266E-02 0.250E-01
RMM: 10 -0.160570297017E+04 0.68843E-03 -0.11079E-03 2480 0.207E-02 0.189E-01
RMM: 11 -0.160570312487E+04 -0.15470E-03 -0.68162E-04 2493 0.160E-02 0.185E-01
RMM: 12 -0.160570249083E+04 0.63404E-03 -0.32390E-04 2428 0.117E-02 0.777E-02
RMM: 13 -0.160570241610E+04 0.74730E-04 -0.10435E-04 2275 0.686E-03 0.404E-02
RMM: 14 -0.160570240365E+04 0.12443E-04 -0.45355E-05 1765 0.381E-03 0.310E-02
RMM: 15 -0.160570239729E+04 0.63618E-05 -0.15516E-05 1426 0.248E-03
2094 T= 1475. E= -.14733837E+04 F= -.16057024E+04 E0= -.16056700E+04 EK= 0.54717E+02 SP= 0.78E+02 SK= 0.43E-01
Information: wavefunction orthogonal band 1198 0.8801
Information: wavefunction orthogonal band 1210 0.8940
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160624412925E+04 -0.54173E+00 -0.11287E+00 2421 0.749E-01 0.585E-01
RMM: 2 -0.160635839314E+04 -0.11426E+00 -0.32081E-01 2927 0.286E-01 0.167E+00
RMM: 3 -0.160636951760E+04 -0.11124E-01 -0.46156E-02 2628 0.120E-01 0.209E+00
RMM: 4 -0.160640882255E+04 -0.39305E-01 -0.40179E-02 2529 0.106E-01 0.177E+00
RMM: 5 -0.160644878206E+04 -0.39960E-01 -0.20618E-02 2501 0.793E-02 0.240E+00
RMM: 6 -0.160628008711E+04 0.16869E+00 -0.86238E-03 2498 0.534E-02 0.593E-01
RMM: 7 -0.160628396787E+04 -0.38808E-02 -0.47490E-03 2522 0.407E-02 0.443E-01
RMM: 8 -0.160628101789E+04 0.29500E-02 -0.28139E-03 2529 0.283E-02 0.428E-01
RMM: 9 -0.160627704090E+04 0.39770E-02 -0.14040E-03 2478 0.236E-02 0.264E-01
RMM: 10 -0.160627650282E+04 0.53809E-03 -0.93663E-04 2505 0.195E-02 0.174E-01
RMM: 11 -0.160627646060E+04 0.42213E-04 -0.60231E-04 2486 0.158E-02 0.116E-01
RMM: 12 -0.160627639341E+04 0.67193E-04 -0.29976E-04 2451 0.106E-02 0.872E-02
RMM: 13 -0.160627612444E+04 0.26897E-03 -0.98379E-05 2285 0.640E-03 0.364E-02
RMM: 14 -0.160627609961E+04 0.24830E-04 -0.33994E-05 1666 0.360E-03 0.196E-02
RMM: 15 -0.160627609716E+04 0.24501E-05 -0.12215E-05 1381 0.218E-03
2095 T= 1499. E= -.14734112E+04 F= -.16062761E+04 E0= -.16062408E+04 EK= 0.55617E+02 SP= 0.77E+02 SK= 0.47E-01
Information: wavefunction orthogonal band 1208 0.8652
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160650146248E+04 -0.22536E+00 -0.11573E+00 2420 0.764E-01 0.592E-01
RMM: 2 -0.160654514323E+04 -0.43681E-01 -0.31264E-01 2915 0.289E-01 0.704E-01
RMM: 3 -0.160698774868E+04 -0.44261E+00 -0.61247E-02 2583 0.134E-01 0.396E+00
RMM: 4 -0.160689532583E+04 0.92423E-01 -0.43154E-02 2491 0.116E-01 0.378E+00
RMM: 5 -0.160660431538E+04 0.29101E+00 -0.22360E-02 2518 0.891E-02 0.144E+00
RMM: 6 -0.160654748496E+04 0.56830E-01 -0.12142E-02 2533 0.631E-02 0.711E-01
RMM: 7 -0.160653633238E+04 0.11153E-01 -0.44763E-03 2464 0.411E-02 0.361E-01
RMM: 8 -0.160655051842E+04 -0.14186E-01 -0.43777E-03 2599 0.319E-02 0.581E-01
RMM: 9 -0.160653478101E+04 0.15737E-01 -0.24334E-03 2554 0.261E-02 0.275E-01
RMM: 10 -0.160653399139E+04 0.78962E-03 -0.11967E-03 2511 0.207E-02 0.206E-01
RMM: 11 -0.160653402595E+04 -0.34564E-04 -0.85719E-04 2515 0.179E-02 0.191E-01
RMM: 12 -0.160653341788E+04 0.60808E-03 -0.39428E-04 2430 0.136E-02 0.772E-02
RMM: 13 -0.160653335842E+04 0.59457E-04 -0.12529E-04 2315 0.757E-03 0.556E-02
RMM: 14 -0.160653333584E+04 0.22583E-04 -0.43134E-05 1782 0.413E-03 0.293E-02
RMM: 15 -0.160653332555E+04 0.10283E-04 -0.19908E-05 1499 0.270E-03 0.184E-02
RMM: 16 -0.160653332274E+04 0.28120E-05 -0.77975E-06 1373 0.177E-03
2096 T= 1515. E= -.14734316E+04 F= -.16065333E+04 E0= -.16064917E+04 EK= 0.56214E+02 SP= 0.77E+02 SK= 0.45E-01
Information: wavefunction orthogonal band 1209 0.8872
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160618997513E+04 0.34335E+00 -0.12174E+00 2420 0.783E-01 0.572E-01
RMM: 2 -0.160625337883E+04 -0.63404E-01 -0.32893E-01 2918 0.298E-01 0.105E+00
RMM: 3 -0.160641368350E+04 -0.16030E+00 -0.53387E-02 2600 0.128E-01 0.274E+00
RMM: 4 -0.160683357534E+04 -0.41989E+00 -0.46343E-02 2525 0.114E-01 0.482E+00
RMM: 5 -0.160626273667E+04 0.57084E+00 -0.23772E-02 2491 0.930E-02 0.103E+00
RMM: 6 -0.160623592492E+04 0.26812E-01 -0.10734E-02 2514 0.621E-02 0.578E-01
RMM: 7 -0.160623145533E+04 0.44696E-02 -0.47575E-03 2486 0.403E-02 0.475E-01
RMM: 8 -0.160623481521E+04 -0.33599E-02 -0.40742E-03 2580 0.313E-02 0.559E-01
RMM: 9 -0.160622442098E+04 0.10394E-01 -0.19358E-03 2506 0.260E-02 0.244E-01
RMM: 10 -0.160622415648E+04 0.26450E-03 -0.11835E-03 2530 0.205E-02 0.194E-01
RMM: 11 -0.160622432007E+04 -0.16359E-03 -0.83476E-04 2541 0.176E-02 0.182E-01
RMM: 12 -0.160622379584E+04 0.52423E-03 -0.41643E-04 2483 0.129E-02 0.102E-01
RMM: 13 -0.160622362657E+04 0.16926E-03 -0.15057E-04 2318 0.822E-03 0.468E-02
RMM: 14 -0.160622360476E+04 0.21808E-04 -0.44890E-05 1788 0.429E-03 0.291E-02
RMM: 15 -0.160622359663E+04 0.81283E-05 -0.20509E-05 1528 0.256E-03
2097 T= 1516. E= -.14734356E+04 F= -.16062236E+04 E0= -.16061754E+04 EK= 0.56247E+02 SP= 0.76E+02 SK= 0.41E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160531082146E+04 0.91278E+00 -0.13154E+00 2421 0.815E-01 0.585E-01
RMM: 2 -0.160544046161E+04 -0.12964E+00 -0.36107E-01 2919 0.311E-01 0.150E+00
RMM: 3 -0.160548316222E+04 -0.42701E-01 -0.54823E-02 2630 0.129E-01 0.254E+00
RMM: 4 -0.160562957196E+04 -0.14641E+00 -0.42719E-02 2540 0.108E-01 0.306E+00
RMM: 5 -0.160558257905E+04 0.46993E-01 -0.36316E-02 2584 0.961E-02 0.264E+00
RMM: 6 -0.160535851853E+04 0.22406E+00 -0.17401E-02 2509 0.776E-02 0.630E-01
RMM: 7 -0.160536038401E+04 -0.18655E-02 -0.76941E-03 2547 0.465E-02 0.545E-01
RMM: 8 -0.160535169431E+04 0.86897E-02 -0.39447E-03 2533 0.324E-02 0.428E-01
RMM: 9 -0.160534835626E+04 0.33380E-02 -0.19644E-03 2472 0.272E-02 0.245E-01
RMM: 10 -0.160534840957E+04 -0.53306E-04 -0.12835E-03 2503 0.222E-02 0.241E-01
RMM: 11 -0.160534797696E+04 0.43261E-03 -0.85428E-04 2508 0.179E-02 0.184E-01
RMM: 12 -0.160534745424E+04 0.52272E-03 -0.38311E-04 2453 0.130E-02 0.102E-01
RMM: 13 -0.160534733243E+04 0.12181E-03 -0.14976E-04 2320 0.824E-03 0.559E-02
RMM: 14 -0.160534728570E+04 0.46733E-04 -0.60264E-05 2028 0.455E-03 0.339E-02
RMM: 15 -0.160534726205E+04 0.23643E-04 -0.23196E-05 1570 0.287E-03 0.204E-02
RMM: 16 -0.160534725437E+04 0.76857E-05 -0.93055E-06 1374 0.193E-03
2098 T= 1502. E= -.14734150E+04 F= -.16053473E+04 E0= -.16052960E+04 EK= 0.55723E+02 SP= 0.76E+02 SK= 0.39E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160409597144E+04 0.12513E+01 -0.13469E+00 2420 0.833E-01 0.603E-01
RMM: 2 -0.160413850094E+04 -0.42529E-01 -0.35843E-01 2917 0.313E-01 0.557E-01
RMM: 3 -0.160465465478E+04 -0.51615E+00 -0.77701E-02 2589 0.148E-01 0.400E+00
RMM: 4 -0.160439235735E+04 0.26230E+00 -0.43048E-02 2472 0.116E-01 0.288E+00
RMM: 5 -0.160445169330E+04 -0.59336E-01 -0.31145E-02 2549 0.942E-02 0.369E+00
RMM: 6 -0.160413771205E+04 0.31398E+00 -0.17608E-02 2516 0.763E-02 0.566E-01
RMM: 7 -0.160414155064E+04 -0.38386E-02 -0.92258E-03 2556 0.541E-02 0.469E-01
RMM: 8 -0.160414669577E+04 -0.51451E-02 -0.50414E-03 2545 0.358E-02 0.556E-01
RMM: 9 -0.160413413734E+04 0.12558E-01 -0.20919E-03 2486 0.261E-02 0.267E-01
RMM: 10 -0.160413337866E+04 0.75867E-03 -0.11362E-03 2481 0.210E-02 0.189E-01
RMM: 11 -0.160413407398E+04 -0.69531E-03 -0.94027E-04 2554 0.179E-02 0.213E-01
RMM: 12 -0.160413302062E+04 0.10534E-02 -0.54821E-04 2506 0.147E-02 0.866E-02
RMM: 13 -0.160413292141E+04 0.99215E-04 -0.16316E-04 2344 0.877E-03 0.509E-02
RMM: 14 -0.160413288742E+04 0.33985E-04 -0.64040E-05 2024 0.480E-03 0.305E-02
RMM: 15 -0.160413288233E+04 0.50876E-05 -0.21424E-05 1538 0.280E-03
2099 T= 1479. E= -.14733897E+04 F= -.16041329E+04 E0= -.16040838E+04 EK= 0.54858E+02 SP= 0.76E+02 SK= 0.41E-01
Information: wavefunction orthogonal band 1203 0.8965
Information: wavefunction orthogonal band 1206 0.8744
Information: wavefunction orthogonal band 1209 0.8978
Information: wavefunction orthogonal band 1210 0.8882
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160287482503E+04 0.12581E+01 -0.12868E+00 2420 0.835E-01 0.627E-01
RMM: 2 -0.160299902322E+04 -0.12420E+00 -0.32408E-01 2892 0.307E-01 0.200E+00
RMM: 3 -0.160302102136E+04 -0.21998E-01 -0.53388E-02 2626 0.130E-01 0.221E+00
RMM: 4 -0.160363050545E+04 -0.60948E+00 -0.57109E-02 2517 0.122E-01 0.513E+00
RMM: 5 -0.160292546355E+04 0.70504E+00 -0.32075E-02 2515 0.103E-01 0.742E-01
RMM: 6 -0.160292010008E+04 0.53635E-02 -0.10269E-02 2518 0.631E-02 0.510E-01
RMM: 7 -0.160291718664E+04 0.29134E-02 -0.52963E-03 2545 0.375E-02 0.575E-01
RMM: 8 -0.160291472287E+04 0.24638E-02 -0.32065E-03 2518 0.328E-02 0.403E-01
RMM: 9 -0.160291356200E+04 0.11609E-02 -0.25034E-03 2592 0.250E-02 0.407E-01
RMM: 10 -0.160290798075E+04 0.55813E-02 -0.13449E-03 2526 0.219E-02 0.185E-01
RMM: 11 -0.160290817123E+04 -0.19048E-03 -0.73274E-04 2480 0.171E-02 0.213E-01
RMM: 12 -0.160290769527E+04 0.47596E-03 -0.37060E-04 2425 0.131E-02 0.845E-02
RMM: 13 -0.160290764658E+04 0.48688E-04 -0.13476E-04 2315 0.800E-03 0.550E-02
RMM: 14 -0.160290761013E+04 0.36448E-04 -0.46732E-05 1813 0.430E-03 0.344E-02
RMM: 15 -0.160290760050E+04 0.96369E-05 -0.17702E-05 1440 0.271E-03
2100 T= 1456. E= -.14733651E+04 F= -.16029076E+04 E0= -.16028634E+04 EK= 0.53997E+02 SP= 0.75E+02 SK= 0.49E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160198122902E+04 0.92638E+00 -0.13283E+00 2420 0.854E-01 0.619E-01
RMM: 2 -0.160229469891E+04 -0.31347E+00 -0.33081E-01 2863 0.314E-01 0.338E+00
RMM: 3 -0.160204661666E+04 0.24808E+00 -0.57333E-02 2593 0.137E-01 0.132E+00
RMM: 4 -0.160207992979E+04 -0.33313E-01 -0.30927E-02 2603 0.975E-02 0.125E+00
RMM: 5 -0.160201936824E+04 0.60562E-01 -0.11592E-02 2459 0.628E-02 0.552E-01
RMM: 6 -0.160203769871E+04 -0.18330E-01 -0.61383E-03 2553 0.421E-02 0.773E-01
RMM: 7 -0.160202100287E+04 0.16696E-01 -0.28799E-03 2551 0.268E-02 0.660E-01
RMM: 8 -0.160203080656E+04 -0.98037E-02 -0.51852E-03 2811 0.343E-02 0.638E-01
RMM: 9 -0.160201548873E+04 0.15318E-01 -0.36535E-03 2724 0.295E-02 0.248E-01
RMM: 10 -0.160201430383E+04 0.11849E-02 -0.13572E-03 2507 0.232E-02 0.160E-01
RMM: 11 -0.160201407631E+04 0.22752E-03 -0.52048E-04 2429 0.149E-02 0.122E-01
RMM: 12 -0.160201385986E+04 0.21645E-03 -0.16488E-04 2320 0.875E-03 0.715E-02
RMM: 13 -0.160201380305E+04 0.56813E-04 -0.63979E-05 2087 0.502E-03 0.330E-02
RMM: 14 -0.160201379322E+04 0.98250E-05 -0.24131E-05 1556 0.311E-03
2101 T= 1442. E= -.14733434E+04 F= -.16020138E+04 E0= -.16019744E+04 EK= 0.53498E+02 SP= 0.75E+02 SK= 0.62E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160170402128E+04 0.30978E+00 -0.13542E+00 2421 0.869E-01 0.635E-01
RMM: 2 -0.160181346389E+04 -0.10944E+00 -0.31676E-01 2871 0.311E-01 0.158E+00
RMM: 3 -0.160187150637E+04 -0.58042E-01 -0.56720E-02 2598 0.133E-01 0.233E+00
RMM: 4 -0.160256500665E+04 -0.69350E+00 -0.62862E-02 2552 0.126E-01 0.554E+00
RMM: 5 -0.160183369487E+04 0.73131E+00 -0.37763E-02 2525 0.110E-01 0.155E+00
RMM: 6 -0.160174082163E+04 0.92873E-01 -0.14273E-02 2483 0.738E-02 0.477E-01
RMM: 7 -0.160175689647E+04 -0.16075E-01 -0.74961E-03 2536 0.470E-02 0.678E-01
RMM: 8 -0.160174291296E+04 0.13984E-01 -0.46797E-03 2549 0.352E-02 0.408E-01
RMM: 9 -0.160173885777E+04 0.40552E-02 -0.25235E-03 2536 0.269E-02 0.251E-01
RMM: 10 -0.160173693845E+04 0.19193E-02 -0.13378E-03 2500 0.216E-02 0.191E-01
RMM: 11 -0.160173642224E+04 0.51621E-03 -0.61973E-04 2429 0.169E-02 0.123E-01
RMM: 12 -0.160173633630E+04 0.85937E-04 -0.26465E-04 2389 0.109E-02 0.103E-01
RMM: 13 -0.160173622308E+04 0.11322E-03 -0.10317E-04 2299 0.678E-03 0.398E-02
RMM: 14 -0.160173620948E+04 0.13600E-04 -0.43160E-05 1747 0.392E-03 0.232E-02
RMM: 15 -0.160173621297E+04 -0.34837E-05 -0.17334E-05 1460 0.244E-03
2102 T= 1446. E= -.14733408E+04 F= -.16017362E+04 E0= -.16017021E+04 EK= 0.53647E+02 SP= 0.75E+02 SK= 0.79E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160212023424E+04 -0.38402E+00 -0.13570E+00 2420 0.863E-01 0.634E-01
RMM: 2 -0.160218647269E+04 -0.66238E-01 -0.32803E-01 2894 0.311E-01 0.103E+00
RMM: 3 -0.160241739618E+04 -0.23092E+00 -0.63256E-02 2572 0.140E-01 0.306E+00
RMM: 4 -0.160256110321E+04 -0.14371E+00 -0.42055E-02 2518 0.114E-01 0.338E+00
RMM: 5 -0.160222060404E+04 0.34050E+00 -0.17393E-02 2492 0.780E-02 0.170E+00
RMM: 6 -0.160216198216E+04 0.58622E-01 -0.12700E-02 2525 0.643E-02 0.572E-01
RMM: 7 -0.160215988760E+04 0.20946E-02 -0.49991E-03 2503 0.414E-02 0.348E-01
RMM: 8 -0.160216471461E+04 -0.48270E-02 -0.39802E-03 2599 0.310E-02 0.453E-01
RMM: 9 -0.160215808743E+04 0.66272E-02 -0.24004E-03 2569 0.248E-02 0.389E-01
RMM: 10 -0.160215474208E+04 0.33454E-02 -0.14090E-03 2532 0.224E-02 0.189E-01
RMM: 11 -0.160215476096E+04 -0.18879E-04 -0.83783E-04 2508 0.180E-02 0.180E-01
RMM: 12 -0.160215431450E+04 0.44646E-03 -0.38348E-04 2435 0.129E-02 0.991E-02
RMM: 13 -0.160215418196E+04 0.13254E-03 -0.13783E-04 2315 0.800E-03 0.461E-02
RMM: 14 -0.160215416441E+04 0.17546E-04 -0.42944E-05 1785 0.425E-03 0.291E-02
RMM: 15 -0.160215415900E+04 0.54121E-05 -0.20674E-05 1505 0.274E-03
2103 T= 1469. E= -.14733679E+04 F= -.16021542E+04 E0= -.16021271E+04 EK= 0.54514E+02 SP= 0.74E+02 SK= 0.92E-01
Information: wavefunction orthogonal band 1209 0.8564
Information: wavefunction orthogonal band 1210 0.8997
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160292956539E+04 -0.77540E+00 -0.13188E+00 2420 0.846E-01 0.632E-01
RMM: 2 -0.160301872096E+04 -0.89156E-01 -0.32150E-01 2892 0.310E-01 0.167E+00
RMM: 3 -0.160312734416E+04 -0.10862E+00 -0.55812E-02 2610 0.133E-01 0.259E+00
RMM: 4 -0.160312291883E+04 0.44253E-02 -0.46118E-02 2598 0.109E-01 0.222E+00
RMM: 5 -0.160298386215E+04 0.13906E+00 -0.20159E-02 2488 0.841E-02 0.974E-01
RMM: 6 -0.160300555371E+04 -0.21692E-01 -0.92852E-03 2586 0.476E-02 0.106E+00
RMM: 7 -0.160296893557E+04 0.36618E-01 -0.62124E-03 2548 0.424E-02 0.444E-01
RMM: 8 -0.160297463124E+04 -0.56957E-02 -0.38680E-03 2562 0.332E-02 0.521E-01
RMM: 9 -0.160296555043E+04 0.90808E-02 -0.23779E-03 2554 0.259E-02 0.288E-01
RMM: 10 -0.160296371895E+04 0.18315E-02 -0.11310E-03 2476 0.219E-02 0.217E-01
RMM: 11 -0.160296379522E+04 -0.76267E-04 -0.74736E-04 2504 0.167E-02 0.194E-01
RMM: 12 -0.160296320226E+04 0.59296E-03 -0.34460E-04 2431 0.124E-02 0.739E-02
RMM: 13 -0.160296311259E+04 0.89673E-04 -0.10055E-04 2290 0.683E-03 0.350E-02
RMM: 14 -0.160296310085E+04 0.11735E-04 -0.35877E-05 1682 0.362E-03 0.209E-02
RMM: 15 -0.160296309662E+04 0.42367E-05 -0.13334E-05 1387 0.232E-03
2104 T= 1504. E= -.14734194E+04 F= -.16029631E+04 E0= -.16029451E+04 EK= 0.55785E+02 SP= 0.74E+02 SK= 0.97E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160358317285E+04 -0.62007E+00 -0.14162E+00 2420 0.864E-01 0.634E-01
RMM: 2 -0.160364266925E+04 -0.59496E-01 -0.35233E-01 2899 0.322E-01 0.108E+00
RMM: 3 -0.160395859457E+04 -0.31593E+00 -0.65027E-02 2626 0.140E-01 0.372E+00
RMM: 4 -0.160366187535E+04 0.29672E+00 -0.29983E-02 2508 0.102E-01 0.102E+00
RMM: 5 -0.160365281389E+04 0.90615E-02 -0.12505E-02 2553 0.643E-02 0.796E-01
RMM: 6 -0.160365333195E+04 -0.51806E-03 -0.67534E-03 2529 0.425E-02 0.139E+00
RMM: 7 -0.160362229873E+04 0.31033E-01 -0.43644E-03 2523 0.387E-02 0.337E-01
RMM: 8 -0.160363058522E+04 -0.82865E-02 -0.31878E-03 2569 0.304E-02 0.499E-01
RMM: 9 -0.160362186175E+04 0.87235E-02 -0.22887E-03 2575 0.251E-02 0.297E-01
RMM: 10 -0.160362059700E+04 0.12648E-02 -0.12010E-03 2494 0.220E-02 0.193E-01
RMM: 11 -0.160362030928E+04 0.28772E-03 -0.66076E-04 2457 0.171E-02 0.137E-01
RMM: 12 -0.160362014030E+04 0.16898E-03 -0.25688E-04 2368 0.112E-02 0.903E-02
RMM: 13 -0.160362007067E+04 0.69629E-04 -0.88973E-05 2264 0.632E-03 0.516E-02
RMM: 14 -0.160362004500E+04 0.25673E-04 -0.35600E-05 1688 0.378E-03 0.270E-02
RMM: 15 -0.160362003767E+04 0.73289E-05 -0.14622E-05 1384 0.243E-03
2105 T= 1535. E= -.14734474E+04 F= -.16036200E+04 E0= -.16036106E+04 EK= 0.56934E+02 SP= 0.73E+02 SK= 0.90E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160380101417E+04 -0.18097E+00 -0.15798E+00 2420 0.907E-01 0.649E-01
RMM: 2 -0.160384597355E+04 -0.44959E-01 -0.38995E-01 2900 0.340E-01 0.800E-01
RMM: 3 -0.160441098498E+04 -0.56501E+00 -0.85820E-02 2545 0.165E-01 0.508E+00
RMM: 4 -0.160410077252E+04 0.31021E+00 -0.54858E-02 2572 0.123E-01 0.246E+00
RMM: 5 -0.160404704178E+04 0.53731E-01 -0.28810E-02 2510 0.977E-02 0.269E+00
RMM: 6 -0.160385419521E+04 0.19285E+00 -0.15173E-02 2517 0.691E-02 0.649E-01
RMM: 7 -0.160384991638E+04 0.42788E-02 -0.75970E-03 2543 0.499E-02 0.462E-01
RMM: 8 -0.160385399340E+04 -0.40770E-02 -0.49069E-03 2549 0.353E-02 0.572E-01
RMM: 9 -0.160384214990E+04 0.11844E-01 -0.22946E-03 2480 0.290E-02 0.257E-01
RMM: 10 -0.160384175418E+04 0.39572E-03 -0.13028E-03 2469 0.234E-02 0.184E-01
RMM: 11 -0.160384158804E+04 0.16614E-03 -0.71515E-04 2432 0.182E-02 0.120E-01
RMM: 12 -0.160384151763E+04 0.70404E-04 -0.33289E-04 2422 0.124E-02 0.102E-01
RMM: 13 -0.160384140223E+04 0.11540E-03 -0.12009E-04 2315 0.709E-03 0.590E-02
RMM: 14 -0.160384135596E+04 0.46272E-04 -0.54810E-05 1883 0.433E-03 0.285E-02
RMM: 15 -0.160384135723E+04 -0.12707E-05 -0.20321E-05 1509 0.269E-03
2106 T= 1554. E= -.14734399E+04 F= -.16038414E+04 E0= -.16038358E+04 EK= 0.57660E+02 SP= 0.73E+02 SK= 0.76E-01
Information: wavefunction orthogonal band 1205 0.8749
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160374348462E+04 0.97871E-01 -0.16388E+00 2420 0.925E-01 0.670E-01
RMM: 2 -0.160391897870E+04 -0.17549E+00 -0.41826E-01 2883 0.347E-01 0.241E+00
RMM: 3 -0.160391340350E+04 0.55752E-02 -0.72010E-02 2585 0.152E-01 0.226E+00
RMM: 4 -0.160411133124E+04 -0.19793E+00 -0.57739E-02 2549 0.125E-01 0.426E+00
RMM: 5 -0.160414700596E+04 -0.35675E-01 -0.51790E-02 2624 0.110E-01 0.230E+00
RMM: 6 -0.160380807874E+04 0.33893E+00 -0.23239E-02 2536 0.846E-02 0.815E-01
RMM: 7 -0.160378627785E+04 0.21801E-01 -0.99367E-03 2526 0.552E-02 0.311E-01
RMM: 8 -0.160379297284E+04 -0.66950E-02 -0.52922E-03 2578 0.381E-02 0.450E-01
RMM: 9 -0.160379226209E+04 0.71075E-03 -0.35294E-03 2566 0.302E-02 0.423E-01
RMM: 10 -0.160378618667E+04 0.60754E-02 -0.19377E-03 2512 0.263E-02 0.293E-01
RMM: 11 -0.160378552366E+04 0.66301E-03 -0.10698E-03 2473 0.211E-02 0.186E-01
RMM: 12 -0.160378507378E+04 0.44988E-03 -0.45869E-04 2419 0.149E-02 0.767E-02
RMM: 13 -0.160378501877E+04 0.55010E-04 -0.13892E-04 2312 0.810E-03 0.490E-02
RMM: 14 -0.160378500475E+04 0.14027E-04 -0.46267E-05 1833 0.446E-03 0.353E-02
RMM: 15 -0.160378499380E+04 0.10949E-04 -0.24125E-05 1570 0.294E-03 0.270E-02
RMM: 16 -0.160378498806E+04 0.57410E-05 -0.11381E-05 1373 0.212E-03
2107 T= 1565. E= -.14734245E+04 F= -.16037850E+04 E0= -.16037774E+04 EK= 0.58068E+02 SP= 0.72E+02 SK= 0.59E-01
Information: wavefunction orthogonal band 1210 0.8527
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160369432840E+04 0.90665E-01 -0.15523E+00 2420 0.893E-01 0.639E-01
RMM: 2 -0.160390560697E+04 -0.21128E+00 -0.42912E-01 2905 0.337E-01 0.265E+00
RMM: 3 -0.160380252507E+04 0.10308E+00 -0.65297E-02 2596 0.145E-01 0.167E+00
RMM: 4 -0.160381793322E+04 -0.15408E-01 -0.28132E-02 2609 0.936E-02 0.192E+00
RMM: 5 -0.160377796883E+04 0.39964E-01 -0.11924E-02 2495 0.623E-02 0.106E+00
RMM: 6 -0.160375242094E+04 0.25548E-01 -0.74283E-03 2565 0.443E-02 0.555E-01
RMM: 7 -0.160374137787E+04 0.11043E-01 -0.44214E-03 2526 0.375E-02 0.366E-01
RMM: 8 -0.160374690542E+04 -0.55276E-02 -0.33548E-03 2575 0.302E-02 0.394E-01
RMM: 9 -0.160374273949E+04 0.41659E-02 -0.28128E-03 2621 0.265E-02 0.378E-01
RMM: 10 -0.160373879928E+04 0.39402E-02 -0.16384E-03 2549 0.239E-02 0.224E-01
RMM: 11 -0.160373826498E+04 0.53429E-03 -0.75779E-04 2472 0.178E-02 0.147E-01
RMM: 12 -0.160373798656E+04 0.27843E-03 -0.28357E-04 2411 0.112E-02 0.766E-02
RMM: 13 -0.160373788745E+04 0.99109E-04 -0.89937E-05 2263 0.627E-03 0.439E-02
RMM: 14 -0.160373786493E+04 0.22520E-04 -0.35099E-05 1677 0.362E-03 0.251E-02
RMM: 15 -0.160373786643E+04 -0.15038E-05 -0.15609E-05 1421 0.241E-03
2108 T= 1575. E= -.14734239E+04 F= -.16037379E+04 E0= -.16037253E+04 EK= 0.58412E+02 SP= 0.72E+02 SK= 0.42E-01
Information: wavefunction orthogonal band 1208 0.8843
Information: wavefunction orthogonal band 1209 0.8853
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160371384130E+04 0.24024E-01 -0.14685E+00 2421 0.876E-01 0.689E-01
RMM: 2 -0.160403167036E+04 -0.31783E+00 -0.40124E-01 2891 0.326E-01 0.323E+00
RMM: 3 -0.160381886526E+04 0.21281E+00 -0.67982E-02 2559 0.148E-01 0.177E+00
RMM: 4 -0.160419875704E+04 -0.37989E+00 -0.62500E-02 2637 0.117E-01 0.262E+00
RMM: 5 -0.160386891038E+04 0.32985E+00 -0.30281E-02 2516 0.915E-02 0.251E+00
RMM: 6 -0.160375817812E+04 0.11073E+00 -0.19180E-02 2553 0.760E-02 0.546E-01
RMM: 7 -0.160376091597E+04 -0.27379E-02 -0.83092E-03 2578 0.489E-02 0.499E-01
RMM: 8 -0.160376996403E+04 -0.90481E-02 -0.56389E-03 2566 0.382E-02 0.625E-01
RMM: 9 -0.160375527445E+04 0.14690E-01 -0.34458E-03 2545 0.319E-02 0.315E-01
RMM: 10 -0.160375378448E+04 0.14900E-02 -0.15895E-03 2471 0.258E-02 0.190E-01
RMM: 11 -0.160375392814E+04 -0.14366E-03 -0.80227E-04 2459 0.180E-02 0.167E-01
RMM: 12 -0.160375333878E+04 0.58936E-03 -0.33733E-04 2427 0.123E-02 0.735E-02
RMM: 13 -0.160375323375E+04 0.10503E-03 -0.11022E-04 2304 0.715E-03 0.475E-02
RMM: 14 -0.160375321830E+04 0.15454E-04 -0.43463E-05 1781 0.404E-03 0.388E-02
RMM: 15 -0.160375320504E+04 0.13255E-04 -0.19449E-05 1475 0.280E-03 0.229E-02
RMM: 16 -0.160375319926E+04 0.57837E-05 -0.92602E-06 1375 0.195E-03
2109 T= 1583. E= -.14734315E+04 F= -.16037532E+04 E0= -.16037350E+04 EK= 0.58741E+02 SP= 0.72E+02 SK= 0.26E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160377438012E+04 -0.21175E-01 -0.15918E+00 2420 0.914E-01 0.682E-01
RMM: 2 -0.160389570131E+04 -0.12132E+00 -0.39760E-01 2890 0.333E-01 0.185E+00
RMM: 3 -0.160396404343E+04 -0.68342E-01 -0.65434E-02 2633 0.143E-01 0.256E+00
RMM: 4 -0.160397517301E+04 -0.11130E-01 -0.30884E-02 2524 0.102E-01 0.198E+00
RMM: 5 -0.160384519537E+04 0.12998E+00 -0.13125E-02 2491 0.663E-02 0.148E+00
RMM: 6 -0.160382663905E+04 0.18556E-01 -0.95949E-03 2513 0.564E-02 0.610E-01
RMM: 7 -0.160381941775E+04 0.72213E-02 -0.42181E-03 2497 0.372E-02 0.424E-01
RMM: 8 -0.160381874738E+04 0.67037E-03 -0.30517E-03 2530 0.318E-02 0.381E-01
RMM: 9 -0.160382354748E+04 -0.48001E-02 -0.35880E-03 2665 0.299E-02 0.493E-01
RMM: 10 -0.160381501798E+04 0.85295E-02 -0.20107E-03 2582 0.251E-02 0.233E-01
RMM: 11 -0.160381464732E+04 0.37065E-03 -0.10022E-03 2488 0.201E-02 0.165E-01
RMM: 12 -0.160381427494E+04 0.37239E-03 -0.39326E-04 2434 0.132E-02 0.860E-02
RMM: 13 -0.160381416627E+04 0.10867E-03 -0.13493E-04 2316 0.749E-03 0.558E-02
RMM: 14 -0.160381413335E+04 0.32924E-04 -0.46663E-05 1836 0.446E-03 0.319E-02
RMM: 15 -0.160381413287E+04 0.47842E-06 -0.27524E-05 1596 0.293E-03
2110 T= 1592. E= -.14734155E+04 F= -.16038141E+04 E0= -.16037880E+04 EK= 0.59059E+02 SP= 0.71E+02 SK= 0.13E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160405899687E+04 -0.24486E+00 -0.16176E+00 2420 0.922E-01 0.725E-01
RMM: 2 -0.160409975084E+04 -0.40754E-01 -0.39840E-01 2890 0.333E-01 0.509E-01
RMM: 3 -0.160563573616E+04 -0.15360E+01 -0.11617E-01 2588 0.177E-01 0.766E+00
RMM: 4 -0.160417691515E+04 0.14588E+01 -0.57583E-02 2449 0.145E-01 0.159E+00
RMM: 5 -0.160415620335E+04 0.20712E-01 -0.27539E-02 2546 0.973E-02 0.124E+00
RMM: 6 -0.160413033646E+04 0.25867E-01 -0.10441E-02 2553 0.534E-02 0.136E+00
RMM: 7 -0.160410623078E+04 0.24106E-01 -0.78100E-03 2547 0.503E-02 0.493E-01
RMM: 8 -0.160411779269E+04 -0.11562E-01 -0.57793E-03 2602 0.388E-02 0.631E-01
RMM: 9 -0.160410107099E+04 0.16722E-01 -0.27922E-03 2514 0.295E-02 0.333E-01
RMM: 10 -0.160409993158E+04 0.11394E-02 -0.15658E-03 2517 0.242E-02 0.210E-01
RMM: 11 -0.160410031731E+04 -0.38573E-03 -0.11326E-03 2515 0.208E-02 0.179E-01
RMM: 12 -0.160410004753E+04 0.26978E-03 -0.69702E-04 2522 0.158E-02 0.118E-01
RMM: 13 -0.160409949535E+04 0.55218E-03 -0.19715E-04 2380 0.903E-03 0.509E-02
RMM: 14 -0.160409947035E+04 0.25005E-04 -0.65021E-05 2075 0.498E-03 0.363E-02
RMM: 15 -0.160409944381E+04 0.26531E-04 -0.24791E-05 1580 0.298E-03 0.215E-02
RMM: 16 -0.160409944289E+04 0.91997E-06 -0.98897E-06 1374 0.201E-03
2111 T= 1604. E= -.14734091E+04 F= -.16040994E+04 E0= -.16040620E+04 EK= 0.59505E+02 SP= 0.71E+02 SK= 0.34E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160459307709E+04 -0.49363E+00 -0.16102E+00 2420 0.910E-01 0.708E-01
RMM: 2 -0.160470670459E+04 -0.11363E+00 -0.42731E-01 2905 0.335E-01 0.179E+00
RMM: 3 -0.160485673540E+04 -0.15003E+00 -0.72876E-02 2589 0.151E-01 0.310E+00
RMM: 4 -0.160535231947E+04 -0.49558E+00 -0.71539E-02 2521 0.140E-01 0.589E+00
RMM: 5 -0.160472030360E+04 0.63202E+00 -0.39482E-02 2528 0.113E-01 0.113E+00
RMM: 6 -0.160466257265E+04 0.57731E-01 -0.14022E-02 2507 0.727E-02 0.766E-01
RMM: 7 -0.160464035646E+04 0.22216E-01 -0.82005E-03 2526 0.494E-02 0.385E-01
RMM: 8 -0.160464280064E+04 -0.24442E-02 -0.33227E-03 2465 0.353E-02 0.387E-01
RMM: 9 -0.160464542039E+04 -0.26197E-02 -0.29559E-03 2592 0.271E-02 0.467E-01
RMM: 10 -0.160463774584E+04 0.76746E-02 -0.15730E-03 2514 0.230E-02 0.250E-01
RMM: 11 -0.160463795159E+04 -0.20575E-03 -0.13694E-03 2608 0.210E-02 0.240E-01
RMM: 12 -0.160463690084E+04 0.10507E-02 -0.59501E-04 2467 0.161E-02 0.792E-02
RMM: 13 -0.160463680953E+04 0.91316E-04 -0.17403E-04 2339 0.892E-03 0.465E-02
RMM: 14 -0.160463679768E+04 0.11843E-04 -0.54999E-05 1950 0.475E-03 0.326E-02
RMM: 15 -0.160463678677E+04 0.10917E-04 -0.31045E-05 1633 0.309E-03 0.261E-02
RMM: 16 -0.160463678000E+04 0.67669E-05 -0.11205E-05 1381 0.213E-03
2112 T= 1619. E= -.14734373E+04 F= -.16046368E+04 E0= -.16045879E+04 EK= 0.60066E+02 SP= 0.71E+02 SK= 0.11E-04
Information: wavefunction orthogonal band 1206 0.8785
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160499783554E+04 -0.36105E+00 -0.15923E+00 2420 0.903E-01 0.723E-01
RMM: 2 -0.160508588217E+04 -0.88047E-01 -0.43627E-01 2923 0.336E-01 0.161E+00
RMM: 3 -0.160540285728E+04 -0.31698E+00 -0.75373E-02 2586 0.152E-01 0.396E+00
RMM: 4 -0.160522734908E+04 0.17551E+00 -0.53590E-02 2553 0.123E-01 0.272E+00
RMM: 5 -0.160510575794E+04 0.12159E+00 -0.24442E-02 2502 0.946E-02 0.159E+00
RMM: 6 -0.160506508074E+04 0.40677E-01 -0.95959E-03 2527 0.540E-02 0.808E-01
RMM: 7 -0.160505214716E+04 0.12934E-01 -0.59662E-03 2523 0.447E-02 0.496E-01
RMM: 8 -0.160505312321E+04 -0.97605E-03 -0.39454E-03 2552 0.324E-02 0.550E-01
RMM: 9 -0.160504402961E+04 0.90936E-02 -0.18429E-03 2491 0.261E-02 0.272E-01
RMM: 10 -0.160504437954E+04 -0.34993E-03 -0.14286E-03 2559 0.216E-02 0.261E-01
RMM: 11 -0.160504344580E+04 0.93374E-03 -0.83829E-04 2500 0.184E-02 0.178E-01
RMM: 12 -0.160504307910E+04 0.36669E-03 -0.36641E-04 2444 0.128E-02 0.113E-01
RMM: 13 -0.160504291749E+04 0.16161E-03 -0.13466E-04 2314 0.774E-03 0.481E-02
RMM: 14 -0.160504289368E+04 0.23808E-04 -0.51925E-05 1910 0.458E-03 0.267E-02
RMM: 15 -0.160504288935E+04 0.43292E-05 -0.23912E-05 1557 0.293E-03
2113 T= 1627. E= -.14734732E+04 F= -.16050429E+04 E0= -.16049860E+04 EK= 0.60371E+02 SP= 0.71E+02 SK= 0.51E-02
Information: wavefunction orthogonal band 1207 0.8938
Information: wavefunction orthogonal band 1209 0.8930
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160477999206E+04 0.26290E+00 -0.16113E+00 2420 0.914E-01 0.716E-01
RMM: 2 -0.160482880617E+04 -0.48814E-01 -0.42332E-01 2899 0.339E-01 0.522E-01
RMM: 3 -0.160579065130E+04 -0.96185E+00 -0.10541E-01 2613 0.166E-01 0.507E+00
RMM: 4 -0.160503097530E+04 0.75968E+00 -0.55727E-02 2477 0.134E-01 0.306E+00
RMM: 5 -0.160520105614E+04 -0.17008E+00 -0.42464E-02 2555 0.111E-01 0.372E+00
RMM: 6 -0.160483293116E+04 0.36812E+00 -0.18013E-02 2498 0.783E-02 0.837E-01
RMM: 7 -0.160484330569E+04 -0.10375E-01 -0.12957E-02 2575 0.619E-02 0.676E-01
RMM: 8 -0.160483202861E+04 0.11277E-01 -0.56968E-03 2508 0.404E-02 0.587E-01
RMM: 9 -0.160482397198E+04 0.80566E-02 -0.20327E-03 2450 0.290E-02 0.257E-01
RMM: 10 -0.160482401515E+04 -0.43169E-04 -0.12142E-03 2480 0.220E-02 0.235E-01
RMM: 11 -0.160482392501E+04 0.90136E-04 -0.11079E-03 2547 0.202E-02 0.185E-01
RMM: 12 -0.160482383077E+04 0.94243E-04 -0.75275E-04 2539 0.162E-02 0.158E-01
RMM: 13 -0.160482314042E+04 0.69035E-03 -0.23898E-04 2406 0.102E-02 0.556E-02
RMM: 14 -0.160482311679E+04 0.23628E-04 -0.73921E-05 2169 0.561E-03 0.361E-02
RMM: 15 -0.160482311165E+04 0.51401E-05 -0.30954E-05 1633 0.335E-03
2114 T= 1616. E= -.14734717E+04 F= -.16048231E+04 E0= -.16047613E+04 EK= 0.59962E+02 SP= 0.71E+02 SK= 0.19E-01
Information: wavefunction orthogonal band 1210 0.9000
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160385540635E+04 0.96771E+00 -0.16419E+00 2420 0.918E-01 0.690E-01
RMM: 2 -0.160399835617E+04 -0.14295E+00 -0.42460E-01 2883 0.346E-01 0.207E+00
RMM: 3 -0.160401629304E+04 -0.17937E-01 -0.71794E-02 2606 0.151E-01 0.223E+00
RMM: 4 -0.160404821837E+04 -0.31925E-01 -0.57013E-02 2605 0.117E-01 0.178E+00
RMM: 5 -0.160403504997E+04 0.13168E-01 -0.24249E-02 2494 0.848E-02 0.234E+00
RMM: 6 -0.160392748357E+04 0.10757E+00 -0.10125E-02 2560 0.538E-02 0.118E+00
RMM: 7 -0.160390429308E+04 0.23190E-01 -0.76549E-03 2566 0.495E-02 0.398E-01
RMM: 8 -0.160391562926E+04 -0.11336E-01 -0.57239E-03 2641 0.351E-02 0.610E-01
RMM: 9 -0.160389967718E+04 0.15952E-01 -0.29836E-03 2540 0.306E-02 0.264E-01
RMM: 10 -0.160389984194E+04 -0.16476E-03 -0.14656E-03 2506 0.237E-02 0.233E-01
RMM: 11 -0.160389907527E+04 0.76668E-03 -0.87067E-04 2488 0.187E-02 0.176E-01
RMM: 12 -0.160389883092E+04 0.24435E-03 -0.42154E-04 2442 0.137E-02 0.930E-02
RMM: 13 -0.160389865621E+04 0.17470E-03 -0.12981E-04 2304 0.787E-03 0.532E-02
RMM: 14 -0.160389863331E+04 0.22908E-04 -0.46930E-05 1813 0.419E-03 0.324E-02
RMM: 15 -0.160389862263E+04 0.10681E-04 -0.17352E-05 1438 0.271E-03 0.191E-02
RMM: 16 -0.160389862269E+04 -0.68831E-07 -0.86306E-06 1370 0.188E-03
2115 T= 1584. E= -.14734329E+04 F= -.16038986E+04 E0= -.16038347E+04 EK= 0.58775E+02 SP= 0.72E+02 SK= 0.38E-01
Information: wavefunction orthogonal band 1205 0.8998
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160264801108E+04 0.12506E+01 -0.16469E+00 2420 0.920E-01 0.599E-01
RMM: 2 -0.160275318003E+04 -0.10517E+00 -0.43351E-01 2900 0.345E-01 0.144E+00
RMM: 3 -0.160283303931E+04 -0.79859E-01 -0.65678E-02 2649 0.143E-01 0.254E+00
RMM: 4 -0.160300938759E+04 -0.17635E+00 -0.46802E-02 2631 0.108E-01 0.255E+00
RMM: 5 -0.160284238390E+04 0.16700E+00 -0.25468E-02 2519 0.857E-02 0.316E+00
RMM: 6 -0.160269847208E+04 0.14391E+00 -0.18071E-02 2550 0.782E-02 0.652E-01
RMM: 7 -0.160269333685E+04 0.51352E-02 -0.54778E-03 2458 0.493E-02 0.370E-01
RMM: 8 -0.160270226599E+04 -0.89291E-02 -0.42100E-03 2536 0.351E-02 0.552E-01
RMM: 9 -0.160269838932E+04 0.38767E-02 -0.33591E-03 2588 0.300E-02 0.373E-01
RMM: 10 -0.160269341321E+04 0.49761E-02 -0.19245E-03 2558 0.245E-02 0.217E-01
RMM: 11 -0.160269316501E+04 0.24820E-03 -0.11164E-03 2506 0.203E-02 0.197E-01
RMM: 12 -0.160269219913E+04 0.96587E-03 -0.44102E-04 2438 0.140E-02 0.989E-02
RMM: 13 -0.160269210797E+04 0.91162E-04 -0.14909E-04 2316 0.820E-03 0.530E-02
RMM: 14 -0.160269206776E+04 0.40216E-04 -0.56363E-05 1968 0.464E-03 0.342E-02
RMM: 15 -0.160269205740E+04 0.10352E-04 -0.22655E-05 1551 0.294E-03 0.249E-02
RMM: 16 -0.160269205507E+04 0.23377E-05 -0.10475E-05 1371 0.205E-03
2116 T= 1543. E= -.14733795E+04 F= -.16026921E+04 E0= -.16026290E+04 EK= 0.57247E+02 SP= 0.72E+02 SK= 0.53E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160173087355E+04 0.96118E+00 -0.15946E+00 2420 0.901E-01 0.595E-01
RMM: 2 -0.160177778838E+04 -0.46915E-01 -0.44622E-01 2935 0.335E-01 0.558E-01
RMM: 3 -0.160250743162E+04 -0.72964E+00 -0.80478E-02 2586 0.155E-01 0.549E+00
RMM: 4 -0.160184651424E+04 0.66092E+00 -0.35517E-02 2458 0.115E-01 0.121E+00
RMM: 5 -0.160184357204E+04 0.29422E-02 -0.16563E-02 2586 0.741E-02 0.187E+00
RMM: 6 -0.160178888538E+04 0.54687E-01 -0.90351E-03 2506 0.536E-02 0.628E-01
RMM: 7 -0.160178337730E+04 0.55081E-02 -0.58256E-03 2570 0.411E-02 0.472E-01
RMM: 8 -0.160179270186E+04 -0.93246E-02 -0.44375E-03 2610 0.323E-02 0.561E-01
RMM: 9 -0.160177809059E+04 0.14611E-01 -0.23697E-03 2542 0.262E-02 0.270E-01
RMM: 10 -0.160177748135E+04 0.60925E-03 -0.15082E-03 2554 0.229E-02 0.202E-01
RMM: 11 -0.160177766005E+04 -0.17871E-03 -0.92768E-04 2526 0.188E-02 0.202E-01
RMM: 12 -0.160177708627E+04 0.57378E-03 -0.43823E-04 2478 0.135E-02 0.118E-01
RMM: 13 -0.160177684459E+04 0.24168E-03 -0.15237E-04 2313 0.830E-03 0.539E-02
RMM: 14 -0.160177682529E+04 0.19308E-04 -0.50333E-05 1918 0.466E-03 0.338E-02
RMM: 15 -0.160177681737E+04 0.79155E-05 -0.19979E-05 1502 0.276E-03
2117 T= 1508. E= -.14733462E+04 F= -.16017768E+04 E0= -.16017177E+04 EK= 0.55959E+02 SP= 0.72E+02 SK= 0.59E-01
Information: wavefunction orthogonal band 1207 0.8942
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160144376387E+04 0.33306E+00 -0.14560E+00 2420 0.854E-01 0.579E-01
RMM: 2 -0.160152011257E+04 -0.76349E-01 -0.42772E-01 2931 0.321E-01 0.132E+00
RMM: 3 -0.160163143500E+04 -0.11132E+00 -0.60386E-02 2628 0.137E-01 0.249E+00
RMM: 4 -0.160204560012E+04 -0.41417E+00 -0.44353E-02 2598 0.106E-01 0.463E+00
RMM: 5 -0.160150697575E+04 0.53862E+00 -0.22554E-02 2503 0.876E-02 0.829E-01
RMM: 6 -0.160150332369E+04 0.36521E-02 -0.11025E-02 2541 0.599E-02 0.594E-01
RMM: 7 -0.160149123884E+04 0.12085E-01 -0.47780E-03 2496 0.404E-02 0.408E-01
RMM: 8 -0.160150059871E+04 -0.93599E-02 -0.35332E-03 2559 0.315E-02 0.523E-01
RMM: 9 -0.160148953147E+04 0.11067E-01 -0.20431E-03 2544 0.241E-02 0.265E-01
RMM: 10 -0.160148797349E+04 0.15580E-02 -0.11187E-03 2507 0.206E-02 0.169E-01
RMM: 11 -0.160148800541E+04 -0.31922E-04 -0.77659E-04 2519 0.170E-02 0.167E-01
RMM: 12 -0.160148759803E+04 0.40738E-03 -0.33359E-04 2439 0.123E-02 0.108E-01
RMM: 13 -0.160148746917E+04 0.12886E-03 -0.11267E-04 2297 0.706E-03 0.525E-02
RMM: 14 -0.160148744183E+04 0.27339E-04 -0.44333E-05 1775 0.420E-03 0.290E-02
RMM: 15 -0.160148743777E+04 0.40618E-05 -0.16469E-05 1436 0.255E-03
2118 T= 1490. E= -.14733429E+04 F= -.16014874E+04 E0= -.16014342E+04 EK= 0.55266E+02 SP= 0.73E+02 SK= 0.59E-01
Information: wavefunction orthogonal band 1206 0.8717
Information: wavefunction orthogonal band 1209 0.8915
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160174487808E+04 -0.25744E+00 -0.13526E+00 2420 0.817E-01 0.613E-01
RMM: 2 -0.160180052191E+04 -0.55644E-01 -0.39076E-01 2946 0.308E-01 0.712E-01
RMM: 3 -0.160217800892E+04 -0.37749E+00 -0.69239E-02 2600 0.142E-01 0.373E+00
RMM: 4 -0.160189706622E+04 0.28094E+00 -0.40324E-02 2478 0.116E-01 0.183E+00
RMM: 5 -0.160181895924E+04 0.78107E-01 -0.18013E-02 2494 0.819E-02 0.114E+00
RMM: 6 -0.160186153036E+04 -0.42571E-01 -0.10012E-02 2618 0.493E-02 0.186E+00
RMM: 7 -0.160178730895E+04 0.74221E-01 -0.56253E-03 2504 0.453E-02 0.379E-01
RMM: 8 -0.160179805082E+04 -0.10742E-01 -0.48971E-03 2624 0.349E-02 0.581E-01
RMM: 9 -0.160178629342E+04 0.11757E-01 -0.30583E-03 2586 0.293E-02 0.261E-01
RMM: 10 -0.160178461808E+04 0.16753E-02 -0.10451E-03 2459 0.211E-02 0.174E-01
RMM: 11 -0.160178474865E+04 -0.13056E-03 -0.76782E-04 2520 0.169E-02 0.183E-01
RMM: 12 -0.160178431811E+04 0.43054E-03 -0.35261E-04 2451 0.126E-02 0.747E-02
RMM: 13 -0.160178425944E+04 0.58666E-04 -0.12401E-04 2301 0.743E-03 0.536E-02
RMM: 14 -0.160178422578E+04 0.33664E-04 -0.40180E-05 1746 0.418E-03 0.218E-02
RMM: 15 -0.160178422094E+04 0.48412E-05 -0.15098E-05 1386 0.245E-03
2119 T= 1487. E= -.14733612E+04 F= -.16017842E+04 E0= -.16017371E+04 EK= 0.55150E+02 SP= 0.73E+02 SK= 0.56E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160232892355E+04 -0.54470E+00 -0.13213E+00 2420 0.808E-01 0.633E-01
RMM: 2 -0.160238508138E+04 -0.56158E-01 -0.36670E-01 2931 0.305E-01 0.755E-01
RMM: 3 -0.160282795623E+04 -0.44287E+00 -0.69126E-02 2626 0.140E-01 0.420E+00
RMM: 4 -0.160263943640E+04 0.18852E+00 -0.47607E-02 2487 0.122E-01 0.287E+00
RMM: 5 -0.160260429116E+04 0.35145E-01 -0.32322E-02 2535 0.970E-02 0.323E+00
RMM: 6 -0.160237428268E+04 0.23001E+00 -0.18886E-02 2524 0.806E-02 0.675E-01
RMM: 7 -0.160237808612E+04 -0.38034E-02 -0.73771E-03 2525 0.517E-02 0.493E-01
RMM: 8 -0.160237673272E+04 0.13534E-02 -0.45454E-03 2528 0.345E-02 0.565E-01
RMM: 9 -0.160236683732E+04 0.98954E-02 -0.20726E-03 2478 0.280E-02 0.196E-01
RMM: 10 -0.160236684943E+04 -0.12108E-04 -0.10803E-03 2483 0.204E-02 0.159E-01
RMM: 11 -0.160236715944E+04 -0.31001E-03 -0.77761E-04 2515 0.165E-02 0.173E-01
RMM: 12 -0.160236628097E+04 0.87847E-03 -0.37389E-04 2464 0.125E-02 0.770E-02
RMM: 13 -0.160236622836E+04 0.52610E-04 -0.12502E-04 2312 0.739E-03 0.471E-02
RMM: 14 -0.160236621455E+04 0.13805E-04 -0.51234E-05 1838 0.414E-03 0.371E-02
RMM: 15 -0.160236619449E+04 0.20067E-04 -0.19587E-05 1507 0.269E-03 0.169E-02
RMM: 16 -0.160236619283E+04 0.16588E-05 -0.84159E-06 1362 0.179E-03
2120 T= 1491. E= -.14733787E+04 F= -.16023662E+04 E0= -.16023235E+04 EK= 0.55331E+02 SP= 0.74E+02 SK= 0.53E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160291592846E+04 -0.54973E+00 -0.13613E+00 2420 0.824E-01 0.652E-01
RMM: 2 -0.160297469284E+04 -0.58764E-01 -0.36481E-01 2910 0.311E-01 0.101E+00
RMM: 3 -0.160331079959E+04 -0.33611E+00 -0.64512E-02 2624 0.138E-01 0.389E+00
RMM: 4 -0.160312308937E+04 0.18771E+00 -0.37553E-02 2499 0.109E-01 0.163E+00
RMM: 5 -0.160308576565E+04 0.37324E-01 -0.19735E-02 2511 0.779E-02 0.259E+00
RMM: 6 -0.160295987775E+04 0.12589E+00 -0.11296E-02 2503 0.610E-02 0.583E-01
RMM: 7 -0.160295639827E+04 0.34795E-02 -0.54127E-03 2500 0.454E-02 0.410E-01
RMM: 8 -0.160295446770E+04 0.19306E-02 -0.20236E-03 2435 0.287E-02 0.250E-01
RMM: 9 -0.160295462123E+04 -0.15353E-03 -0.13256E-03 2480 0.231E-02 0.245E-01
RMM: 10 -0.160296158090E+04 -0.69597E-02 -0.20391E-03 2704 0.224E-02 0.381E-01
RMM: 11 -0.160295458652E+04 0.69944E-02 -0.15102E-03 2668 0.195E-02 0.164E-01
RMM: 12 -0.160295380812E+04 0.77840E-03 -0.38251E-04 2431 0.124E-02 0.820E-02
RMM: 13 -0.160295373650E+04 0.71614E-04 -0.11352E-04 2288 0.684E-03 0.490E-02
RMM: 14 -0.160295371078E+04 0.25722E-04 -0.44078E-05 1778 0.396E-03 0.295E-02
RMM: 15 -0.160295370338E+04 0.74018E-05 -0.18554E-05 1483 0.263E-03
2121 T= 1497. E= -.14733891E+04 F= -.16029537E+04 E0= -.16029138E+04 EK= 0.55532E+02 SP= 0.74E+02 SK= 0.52E-01
Information: wavefunction orthogonal band 1210 0.8355
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160336315584E+04 -0.40945E+00 -0.13397E+00 2420 0.821E-01 0.618E-01
RMM: 2 -0.160352530741E+04 -0.16215E+00 -0.36948E-01 2905 0.314E-01 0.251E+00
RMM: 3 -0.160348540151E+04 0.39906E-01 -0.57506E-02 2594 0.136E-01 0.178E+00
RMM: 4 -0.160361816179E+04 -0.13276E+00 -0.51722E-02 2634 0.108E-01 0.175E+00
RMM: 5 -0.160369924937E+04 -0.81088E-01 -0.33371E-02 2557 0.907E-02 0.357E+00
RMM: 6 -0.160340574009E+04 0.29351E+00 -0.16404E-02 2519 0.727E-02 0.542E-01
RMM: 7 -0.160341220058E+04 -0.64605E-02 -0.88129E-03 2596 0.497E-02 0.499E-01
RMM: 8 -0.160340729952E+04 0.49011E-02 -0.40917E-03 2506 0.338E-02 0.529E-01
RMM: 9 -0.160340121437E+04 0.60851E-02 -0.24011E-03 2507 0.298E-02 0.269E-01
RMM: 10 -0.160340070347E+04 0.51090E-03 -0.12592E-03 2477 0.229E-02 0.194E-01
RMM: 11 -0.160340062696E+04 0.76513E-04 -0.69425E-04 2475 0.170E-02 0.177E-01
RMM: 12 -0.160340024734E+04 0.37962E-03 -0.27697E-04 2395 0.114E-02 0.993E-02
RMM: 13 -0.160340014090E+04 0.10643E-03 -0.11469E-04 2303 0.718E-03 0.429E-02
RMM: 14 -0.160340013751E+04 0.33934E-05 -0.46359E-05 1833 0.418E-03
2122 T= 1499. E= -.14733920E+04 F= -.16034001E+04 E0= -.16033625E+04 EK= 0.55601E+02 SP= 0.74E+02 SK= 0.51E-01
Information: wavefunction orthogonal band 1206 0.8938
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160361893275E+04 -0.21879E+00 -0.12615E+00 2420 0.795E-01 0.579E-01
RMM: 2 -0.160416407545E+04 -0.54514E+00 -0.37118E-01 2865 0.314E-01 0.458E+00
RMM: 3 -0.160367354558E+04 0.49053E+00 -0.68887E-02 2543 0.150E-01 0.987E-01
RMM: 4 -0.160432523970E+04 -0.65169E+00 -0.63877E-02 2529 0.128E-01 0.464E+00
RMM: 5 -0.160366920570E+04 0.65603E+00 -0.27890E-02 2499 0.972E-02 0.801E-01
RMM: 6 -0.160366316466E+04 0.60410E-02 -0.12531E-02 2539 0.651E-02 0.483E-01
RMM: 7 -0.160366347879E+04 -0.31413E-03 -0.60070E-03 2599 0.378E-02 0.454E-01
RMM: 8 -0.160365917414E+04 0.43047E-02 -0.35597E-03 2511 0.323E-02 0.378E-01
RMM: 9 -0.160366089358E+04 -0.17194E-02 -0.26559E-03 2578 0.259E-02 0.428E-01
RMM: 10 -0.160365435573E+04 0.65378E-02 -0.13182E-03 2519 0.210E-02 0.151E-01
RMM: 11 -0.160365420853E+04 0.14720E-03 -0.59521E-04 2476 0.151E-02 0.139E-01
RMM: 12 -0.160365396217E+04 0.24636E-03 -0.22463E-04 2346 0.103E-02 0.642E-02
RMM: 13 -0.160365392117E+04 0.41003E-04 -0.89355E-05 2286 0.583E-03 0.373E-02
RMM: 14 -0.160365390465E+04 0.16514E-04 -0.32611E-05 1670 0.333E-03 0.268E-02
RMM: 15 -0.160365389421E+04 0.10439E-04 -0.14112E-05 1399 0.226E-03 0.193E-02
RMM: 16 -0.160365389115E+04 0.30645E-05 -0.72710E-06 1371 0.162E-03
2123 T= 1495. E= -.14734073E+04 F= -.16036539E+04 E0= -.16036189E+04 EK= 0.55466E+02 SP= 0.75E+02 SK= 0.50E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160361569425E+04 0.38200E-01 -0.13600E+00 2420 0.816E-01 0.580E-01
RMM: 2 -0.160393930629E+04 -0.32361E+00 -0.39762E-01 2890 0.322E-01 0.333E+00
RMM: 3 -0.160369482954E+04 0.24448E+00 -0.62890E-02 2564 0.143E-01 0.145E+00
RMM: 4 -0.160395970974E+04 -0.26488E+00 -0.46865E-02 2527 0.116E-01 0.401E+00
RMM: 5 -0.160383481626E+04 0.12489E+00 -0.37846E-02 2578 0.983E-02 0.158E+00
RMM: 6 -0.160366385464E+04 0.17096E+00 -0.13296E-02 2473 0.695E-02 0.560E-01
RMM: 7 -0.160365675532E+04 0.70993E-02 -0.56999E-03 2512 0.432E-02 0.359E-01
RMM: 8 -0.160366991553E+04 -0.13160E-01 -0.49799E-03 2592 0.341E-02 0.555E-01
RMM: 9 -0.160365659752E+04 0.13318E-01 -0.31632E-03 2582 0.293E-02 0.274E-01
RMM: 10 -0.160365477105E+04 0.18265E-02 -0.12460E-03 2459 0.226E-02 0.177E-01
RMM: 11 -0.160365466831E+04 0.10274E-03 -0.63548E-04 2466 0.161E-02 0.140E-01
RMM: 12 -0.160365436314E+04 0.30517E-03 -0.25657E-04 2388 0.107E-02 0.786E-02
RMM: 13 -0.160365428869E+04 0.74456E-04 -0.98422E-05 2302 0.660E-03 0.336E-02
RMM: 14 -0.160365428505E+04 0.36393E-05 -0.37829E-05 1693 0.359E-03
2124 T= 1485. E= -.14734015E+04 F= -.16036543E+04 E0= -.16036209E+04 EK= 0.55105E+02 SP= 0.75E+02 SK= 0.48E-01
Information: wavefunction orthogonal band 1207 0.8933
Information: wavefunction orthogonal band 1208 0.8997
Information: wavefunction orthogonal band 1210 0.8580
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160353486795E+04 0.11942E+00 -0.13450E+00 2420 0.839E-01 0.628E-01
RMM: 2 -0.160393243674E+04 -0.39757E+00 -0.35218E-01 2868 0.314E-01 0.372E+00
RMM: 3 -0.160359082716E+04 0.34161E+00 -0.60688E-02 2570 0.141E-01 0.118E+00
RMM: 4 -0.160398734018E+04 -0.39651E+00 -0.61340E-02 2551 0.124E-01 0.381E+00
RMM: 5 -0.160372057859E+04 0.26676E+00 -0.36452E-02 2539 0.100E-01 0.175E+00
RMM: 6 -0.160357413940E+04 0.14644E+00 -0.15152E-02 2495 0.722E-02 0.550E-01
RMM: 7 -0.160357108704E+04 0.30524E-02 -0.62959E-03 2529 0.454E-02 0.396E-01
RMM: 8 -0.160358633374E+04 -0.15247E-01 -0.46655E-03 2544 0.366E-02 0.571E-01
RMM: 9 -0.160357210530E+04 0.14228E-01 -0.30115E-03 2550 0.290E-02 0.335E-01
RMM: 10 -0.160356909325E+04 0.30120E-02 -0.14493E-03 2476 0.245E-02 0.174E-01
RMM: 11 -0.160356875930E+04 0.33395E-03 -0.55479E-04 2418 0.159E-02 0.119E-01
RMM: 12 -0.160356858045E+04 0.17885E-03 -0.21633E-04 2328 0.988E-03 0.611E-02
RMM: 13 -0.160356852244E+04 0.58010E-04 -0.76693E-05 2165 0.526E-03 0.301E-02
RMM: 14 -0.160356851157E+04 0.10869E-04 -0.33125E-05 1673 0.328E-03 0.264E-02
RMM: 15 -0.160356850116E+04 0.10410E-04 -0.12423E-05 1376 0.219E-03 0.141E-02
RMM: 16 -0.160356849848E+04 0.26726E-05 -0.63304E-06 1369 0.156E-03
2125 T= 1474. E= -.14733720E+04 F= -.16035685E+04 E0= -.16035355E+04 EK= 0.54698E+02 SP= 0.75E+02 SK= 0.43E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160378678531E+04 -0.21828E+00 -0.13832E+00 2420 0.850E-01 0.611E-01
RMM: 2 -0.160383915356E+04 -0.52368E-01 -0.35426E-01 2893 0.310E-01 0.105E+00
RMM: 3 -0.160414925655E+04 -0.31010E+00 -0.62800E-02 2595 0.140E-01 0.373E+00
RMM: 4 -0.160395604640E+04 0.19321E+00 -0.42293E-02 2614 0.102E-01 0.134E+00
RMM: 5 -0.160391242343E+04 0.43623E-01 -0.20100E-02 2494 0.781E-02 0.162E+00
RMM: 6 -0.160383924589E+04 0.73178E-01 -0.82922E-03 2511 0.499E-02 0.929E-01
RMM: 7 -0.160382595055E+04 0.13295E-01 -0.53048E-03 2536 0.418E-02 0.351E-01
RMM: 8 -0.160384111007E+04 -0.15160E-01 -0.50550E-03 2630 0.348E-02 0.659E-01
RMM: 9 -0.160382371556E+04 0.17395E-01 -0.25263E-03 2532 0.286E-02 0.233E-01
RMM: 10 -0.160382382787E+04 -0.11231E-03 -0.15677E-03 2527 0.244E-02 0.206E-01
RMM: 11 -0.160382395099E+04 -0.12312E-03 -0.92076E-04 2491 0.193E-02 0.171E-01
RMM: 12 -0.160382326425E+04 0.68674E-03 -0.40943E-04 2469 0.123E-02 0.896E-02
RMM: 13 -0.160382304176E+04 0.22249E-03 -0.11262E-04 2303 0.716E-03 0.386E-02
RMM: 14 -0.160382302797E+04 0.13795E-04 -0.36907E-05 1692 0.379E-03 0.279E-02
RMM: 15 -0.160382302134E+04 0.66249E-05 -0.16606E-05 1447 0.242E-03
2126 T= 1473. E= -.14733532E+04 F= -.16038230E+04 E0= -.16037906E+04 EK= 0.54644E+02 SP= 0.76E+02 SK= 0.37E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160468756997E+04 -0.86454E+00 -0.12679E+00 2420 0.815E-01 0.624E-01
RMM: 2 -0.160475405565E+04 -0.66486E-01 -0.34878E-01 2926 0.297E-01 0.126E+00
RMM: 3 -0.160497370869E+04 -0.21965E+00 -0.55846E-02 2590 0.132E-01 0.326E+00
RMM: 4 -0.160489000581E+04 0.83703E-01 -0.46260E-02 2508 0.116E-01 0.303E+00
RMM: 5 -0.160490156640E+04 -0.11561E-01 -0.27279E-02 2519 0.938E-02 0.196E+00
RMM: 6 -0.160473335942E+04 0.16821E+00 -0.93456E-03 2468 0.579E-02 0.562E-01
RMM: 7 -0.160472791286E+04 0.54466E-02 -0.55776E-03 2533 0.430E-02 0.362E-01
RMM: 8 -0.160473505431E+04 -0.71414E-02 -0.42198E-03 2570 0.322E-02 0.519E-01
RMM: 9 -0.160472399429E+04 0.11060E-01 -0.21343E-03 2528 0.258E-02 0.237E-01
RMM: 10 -0.160472329853E+04 0.69576E-03 -0.11597E-03 2498 0.212E-02 0.187E-01
RMM: 11 -0.160472312635E+04 0.17218E-03 -0.64249E-04 2458 0.169E-02 0.126E-01
RMM: 12 -0.160472294074E+04 0.18561E-03 -0.28861E-04 2412 0.113E-02 0.749E-02
RMM: 13 -0.160472281462E+04 0.12612E-03 -0.90333E-05 2280 0.621E-03 0.370E-02
RMM: 14 -0.160472279558E+04 0.19033E-04 -0.38495E-05 1690 0.352E-03 0.248E-02
RMM: 15 -0.160472278358E+04 0.12003E-04 -0.12280E-05 1374 0.220E-03 0.121E-02
RMM: 16 -0.160472278274E+04 0.84421E-06 -0.55005E-06 1364 0.145E-03
2127 T= 1489. E= -.14733714E+04 F= -.16047228E+04 E0= -.16046929E+04 EK= 0.55222E+02 SP= 0.76E+02 SK= 0.33E-01
Information: wavefunction orthogonal band 1208 0.8910
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160603535088E+04 -0.13126E+01 -0.12365E+00 2420 0.803E-01 0.627E-01
RMM: 2 -0.160612376744E+04 -0.88417E-01 -0.34463E-01 2921 0.294E-01 0.163E+00
RMM: 3 -0.160622798240E+04 -0.10421E+00 -0.53511E-02 2578 0.131E-01 0.260E+00
RMM: 4 -0.160649933021E+04 -0.27135E+00 -0.47438E-02 2516 0.116E-01 0.415E+00
RMM: 5 -0.160613072667E+04 0.36860E+00 -0.27028E-02 2512 0.930E-02 0.976E-01
RMM: 6 -0.160607979584E+04 0.50931E-01 -0.94442E-03 2515 0.584E-02 0.489E-01
RMM: 7 -0.160607248718E+04 0.73087E-02 -0.41557E-03 2486 0.382E-02 0.353E-01
RMM: 8 -0.160607364217E+04 -0.11550E-02 -0.20385E-03 2499 0.266E-02 0.297E-01
RMM: 9 -0.160607565752E+04 -0.20153E-02 -0.18650E-03 2591 0.216E-02 0.345E-01
RMM: 10 -0.160607086755E+04 0.47900E-02 -0.12166E-03 2553 0.201E-02 0.188E-01
RMM: 11 -0.160607077954E+04 0.88004E-04 -0.56873E-04 2473 0.156E-02 0.113E-01
RMM: 12 -0.160607068090E+04 0.98645E-04 -0.25757E-04 2426 0.101E-02 0.820E-02
RMM: 13 -0.160607046762E+04 0.21328E-03 -0.87155E-05 2288 0.596E-03 0.344E-02
RMM: 14 -0.160607044663E+04 0.20992E-04 -0.27405E-05 1607 0.334E-03 0.206E-02
RMM: 15 -0.160607044277E+04 0.38600E-05 -0.12081E-05 1378 0.215E-03
2128 T= 1516. E= -.14734182E+04 F= -.16060704E+04 E0= -.16060445E+04 EK= 0.56225E+02 SP= 0.76E+02 SK= 0.34E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160725478975E+04 -0.11843E+01 -0.13228E+00 2421 0.822E-01 0.668E-01
RMM: 2 -0.160734295685E+04 -0.88167E-01 -0.36547E-01 2919 0.305E-01 0.121E+00
RMM: 3 -0.160757411659E+04 -0.23116E+00 -0.61453E-02 2629 0.135E-01 0.345E+00
RMM: 4 -0.160747265357E+04 0.10146E+00 -0.53249E-02 2494 0.124E-01 0.227E+00
RMM: 5 -0.160749525210E+04 -0.22599E-01 -0.29989E-02 2516 0.986E-02 0.256E+00
RMM: 6 -0.160730193769E+04 0.19331E+00 -0.12174E-02 2483 0.644E-02 0.562E-01
RMM: 7 -0.160730262219E+04 -0.68450E-03 -0.66435E-03 2557 0.447E-02 0.487E-01
RMM: 8 -0.160729979720E+04 0.28250E-02 -0.34637E-03 2523 0.303E-02 0.460E-01
RMM: 9 -0.160729274025E+04 0.70570E-02 -0.15811E-03 2472 0.248E-02 0.200E-01
RMM: 10 -0.160729288080E+04 -0.14055E-03 -0.11727E-03 2511 0.213E-02 0.193E-01
RMM: 11 -0.160729251326E+04 0.36755E-03 -0.66410E-04 2476 0.169E-02 0.122E-01
RMM: 12 -0.160729230186E+04 0.21140E-03 -0.26070E-04 2398 0.110E-02 0.770E-02
RMM: 13 -0.160729220981E+04 0.92052E-04 -0.92772E-05 2300 0.636E-03 0.421E-02
RMM: 14 -0.160729219569E+04 0.14120E-04 -0.39142E-05 1688 0.383E-03 0.256E-02
RMM: 15 -0.160729219108E+04 0.46114E-05 -0.16098E-05 1424 0.250E-03
2129 T= 1539. E= -.14734547E+04 F= -.16072922E+04 E0= -.16072705E+04 EK= 0.57093E+02 SP= 0.77E+02 SK= 0.40E-01
Information: wavefunction orthogonal band 1201 0.8965
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160792251828E+04 -0.63032E+00 -0.14057E+00 2422 0.845E-01 0.664E-01
RMM: 2 -0.160817669730E+04 -0.25418E+00 -0.37403E-01 2878 0.320E-01 0.273E+00
RMM: 3 -0.160802810534E+04 0.14859E+00 -0.63228E-02 2608 0.141E-01 0.186E+00
RMM: 4 -0.160826377124E+04 -0.23567E+00 -0.54041E-02 2544 0.121E-01 0.287E+00
RMM: 5 -0.160814443889E+04 0.11933E+00 -0.33268E-02 2533 0.955E-02 0.235E+00
RMM: 6 -0.160796527234E+04 0.17917E+00 -0.14949E-02 2503 0.715E-02 0.496E-01
RMM: 7 -0.160796954330E+04 -0.42710E-02 -0.57822E-03 2540 0.444E-02 0.488E-01
RMM: 8 -0.160797079195E+04 -0.12487E-02 -0.44395E-03 2565 0.335E-02 0.542E-01
RMM: 9 -0.160796139652E+04 0.93954E-02 -0.22767E-03 2496 0.287E-02 0.265E-01
RMM: 10 -0.160796116771E+04 0.22882E-03 -0.13106E-03 2492 0.228E-02 0.232E-01
RMM: 11 -0.160796074440E+04 0.42331E-03 -0.63869E-04 2453 0.169E-02 0.145E-01
RMM: 12 -0.160796044524E+04 0.29916E-03 -0.27050E-04 2357 0.111E-02 0.742E-02
RMM: 13 -0.160796038126E+04 0.63983E-04 -0.92510E-05 2284 0.639E-03 0.381E-02
RMM: 14 -0.160796036741E+04 0.13854E-04 -0.39661E-05 1705 0.363E-03 0.205E-02
RMM: 15 -0.160796036230E+04 0.51005E-05 -0.15027E-05 1405 0.235E-03
2130 T= 1547. E= -.14734543E+04 F= -.16079604E+04 E0= -.16079427E+04 EK= 0.57404E+02 SP= 0.77E+02 SK= 0.50E-01
Information: wavefunction orthogonal band 1209 0.8709
Information: wavefunction orthogonal band 1210 0.8970
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160810443006E+04 -0.14406E+00 -0.14582E+00 2420 0.867E-01 0.657E-01
RMM: 2 -0.160824494284E+04 -0.14051E+00 -0.37587E-01 2884 0.327E-01 0.173E+00
RMM: 3 -0.160827927246E+04 -0.34330E-01 -0.63296E-02 2654 0.139E-01 0.246E+00
RMM: 4 -0.160853451951E+04 -0.25525E+00 -0.58103E-02 2575 0.118E-01 0.273E+00
RMM: 5 -0.160833271005E+04 0.20181E+00 -0.38654E-02 2542 0.101E-01 0.279E+00
RMM: 6 -0.160815499391E+04 0.17772E+00 -0.19707E-02 2518 0.810E-02 0.681E-01
RMM: 7 -0.160814838394E+04 0.66100E-02 -0.85428E-03 2533 0.521E-02 0.403E-01
RMM: 8 -0.160815733113E+04 -0.89472E-02 -0.55018E-03 2564 0.370E-02 0.598E-01
RMM: 9 -0.160814338778E+04 0.13943E-01 -0.26897E-03 2487 0.311E-02 0.232E-01
RMM: 10 -0.160814393517E+04 -0.54739E-03 -0.17635E-03 2532 0.253E-02 0.228E-01
RMM: 11 -0.160814327761E+04 0.65755E-03 -0.86246E-04 2469 0.188E-02 0.133E-01
RMM: 12 -0.160814290913E+04 0.36848E-03 -0.33256E-04 2418 0.122E-02 0.764E-02
RMM: 13 -0.160814280303E+04 0.10610E-03 -0.10825E-04 2307 0.681E-03 0.475E-02
RMM: 14 -0.160814277556E+04 0.27470E-04 -0.45330E-05 1780 0.406E-03 0.276E-02
RMM: 15 -0.160814276189E+04 0.13667E-04 -0.19650E-05 1492 0.267E-03 0.170E-02
RMM: 16 -0.160814276038E+04 0.15101E-05 -0.84629E-06 1373 0.181E-03
2131 T= 1542. E= -.14734362E+04 F= -.16081428E+04 E0= -.16081292E+04 EK= 0.57202E+02 SP= 0.77E+02 SK= 0.61E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160817225671E+04 -0.29495E-01 -0.14823E+00 2420 0.868E-01 0.588E-01
RMM: 2 -0.160829322960E+04 -0.12097E+00 -0.40512E-01 2907 0.331E-01 0.164E+00
RMM: 3 -0.160830812950E+04 -0.14900E-01 -0.60296E-02 2654 0.137E-01 0.195E+00
RMM: 4 -0.160872454600E+04 -0.41642E+00 -0.50319E-02 2508 0.117E-01 0.462E+00
RMM: 5 -0.160828919729E+04 0.43535E+00 -0.32472E-02 2519 0.990E-02 0.105E+00
RMM: 6 -0.160822048700E+04 0.68710E-01 -0.10315E-02 2481 0.630E-02 0.476E-01
RMM: 7 -0.160822140928E+04 -0.92229E-03 -0.57703E-03 2542 0.412E-02 0.435E-01
RMM: 8 -0.160822674725E+04 -0.53380E-02 -0.40355E-03 2551 0.324E-02 0.523E-01
RMM: 9 -0.160821486199E+04 0.11885E-01 -0.24914E-03 2534 0.286E-02 0.230E-01
RMM: 10 -0.160821420705E+04 0.65494E-03 -0.11596E-03 2464 0.223E-02 0.157E-01
RMM: 11 -0.160821400922E+04 0.19783E-03 -0.58573E-04 2438 0.163E-02 0.115E-01
RMM: 12 -0.160821385599E+04 0.15322E-03 -0.22190E-04 2345 0.104E-02 0.600E-02
RMM: 13 -0.160821381805E+04 0.37947E-04 -0.74189E-05 2173 0.541E-03 0.364E-02
RMM: 14 -0.160821380298E+04 0.15065E-04 -0.25865E-05 1596 0.303E-03 0.193E-02
RMM: 15 -0.160821380043E+04 0.25554E-05 -0.10168E-05 1374 0.199E-03
2132 T= 1532. E= -.14734178E+04 F= -.16082138E+04 E0= -.16082050E+04 EK= 0.56852E+02 SP= 0.78E+02 SK= 0.72E-01
Information: wavefunction orthogonal band 1203 0.8966
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160843544649E+04 -0.22164E+00 -0.13774E+00 2420 0.845E-01 0.591E-01
RMM: 2 -0.160904629051E+04 -0.61084E+00 -0.39418E-01 2866 0.325E-01 0.441E+00
RMM: 3 -0.160848234426E+04 0.56395E+00 -0.70356E-02 2543 0.152E-01 0.905E-01
RMM: 4 -0.160860743111E+04 -0.12509E+00 -0.48704E-02 2601 0.113E-01 0.178E+00
RMM: 5 -0.160866314397E+04 -0.55713E-01 -0.26971E-02 2512 0.868E-02 0.252E+00
RMM: 6 -0.160847713007E+04 0.18601E+00 -0.12834E-02 2496 0.639E-02 0.429E-01
RMM: 7 -0.160848101518E+04 -0.38851E-02 -0.51873E-03 2531 0.426E-02 0.497E-01
RMM: 8 -0.160848249591E+04 -0.14807E-02 -0.42939E-03 2582 0.325E-02 0.490E-01
RMM: 9 -0.160847332674E+04 0.91692E-02 -0.26149E-03 2547 0.297E-02 0.248E-01
RMM: 10 -0.160847251884E+04 0.80790E-03 -0.10911E-03 2451 0.216E-02 0.149E-01
RMM: 11 -0.160847247106E+04 0.47788E-04 -0.50727E-04 2444 0.146E-02 0.122E-01
RMM: 12 -0.160847228345E+04 0.18761E-03 -0.18849E-04 2317 0.921E-03 0.565E-02
RMM: 13 -0.160847222410E+04 0.59352E-04 -0.68807E-05 2113 0.522E-03 0.277E-02
RMM: 14 -0.160847222089E+04 0.32029E-05 -0.30213E-05 1635 0.317E-03
2133 T= 1527. E= -.14734299E+04 F= -.16084722E+04 E0= -.16084676E+04 EK= 0.56630E+02 SP= 0.78E+02 SK= 0.81E-01
Information: wavefunction orthogonal band 1210 0.8831
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160882957967E+04 -0.35736E+00 -0.13704E+00 2420 0.848E-01 0.582E-01
RMM: 2 -0.160922111647E+04 -0.39154E+00 -0.37913E-01 2894 0.319E-01 0.327E+00
RMM: 3 -0.160889656847E+04 0.32455E+00 -0.62290E-02 2569 0.142E-01 0.127E+00
RMM: 4 -0.160921174092E+04 -0.31517E+00 -0.57985E-02 2610 0.113E-01 0.298E+00
RMM: 5 -0.160904190891E+04 0.16983E+00 -0.38168E-02 2538 0.991E-02 0.234E+00
RMM: 6 -0.160887477485E+04 0.16713E+00 -0.16282E-02 2489 0.763E-02 0.544E-01
RMM: 7 -0.160887046700E+04 0.43078E-02 -0.74959E-03 2561 0.453E-02 0.375E-01
RMM: 8 -0.160887564753E+04 -0.51805E-02 -0.47692E-03 2579 0.330E-02 0.475E-01
RMM: 9 -0.160886715749E+04 0.84900E-02 -0.26213E-03 2511 0.292E-02 0.273E-01
RMM: 10 -0.160886580283E+04 0.13547E-02 -0.11519E-03 2464 0.217E-02 0.152E-01
RMM: 11 -0.160886577640E+04 0.26436E-04 -0.62538E-04 2457 0.163E-02 0.126E-01
RMM: 12 -0.160886550395E+04 0.27245E-03 -0.26813E-04 2420 0.109E-02 0.609E-02
RMM: 13 -0.160886541579E+04 0.88159E-04 -0.85672E-05 2257 0.615E-03 0.291E-02
RMM: 14 -0.160886540331E+04 0.12485E-04 -0.45302E-05 1775 0.346E-03 0.231E-02
RMM: 15 -0.160886538882E+04 0.14488E-04 -0.14669E-05 1425 0.231E-03 0.144E-02
RMM: 16 -0.160886538586E+04 0.29628E-05 -0.72386E-06 1375 0.168E-03
2134 T= 1523. E= -.14734570E+04 F= -.16088654E+04 E0= -.16088607E+04 EK= 0.56505E+02 SP= 0.79E+02 SK= 0.89E-01
Information: wavefunction orthogonal band 1208 0.8917
Information: wavefunction orthogonal band 1209 0.8827
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160904857043E+04 -0.18318E+00 -0.13755E+00 2421 0.843E-01 0.589E-01
RMM: 2 -0.160911549969E+04 -0.66929E-01 -0.36425E-01 2916 0.314E-01 0.102E+00
RMM: 3 -0.160926506740E+04 -0.14957E+00 -0.59697E-02 2583 0.137E-01 0.253E+00
RMM: 4 -0.160912306347E+04 0.14200E+00 -0.25676E-02 2491 0.943E-02 0.103E+00
RMM: 5 -0.160913659130E+04 -0.13528E-01 -0.11470E-02 2507 0.623E-02 0.146E+00
RMM: 6 -0.160910423107E+04 0.32360E-01 -0.58148E-03 2611 0.383E-02 0.710E-01
RMM: 7 -0.160908747972E+04 0.16751E-01 -0.32040E-03 2487 0.338E-02 0.303E-01
RMM: 8 -0.160909442454E+04 -0.69448E-02 -0.28401E-03 2603 0.269E-02 0.392E-01
RMM: 9 -0.160909009652E+04 0.43280E-02 -0.24174E-03 2644 0.237E-02 0.338E-01
RMM: 10 -0.160908652337E+04 0.35732E-02 -0.14467E-03 2579 0.225E-02 0.145E-01
RMM: 11 -0.160908693992E+04 -0.41655E-03 -0.82771E-04 2509 0.174E-02 0.163E-01
RMM: 12 -0.160908625878E+04 0.68114E-03 -0.32010E-04 2452 0.114E-02 0.724E-02
RMM: 13 -0.160908609469E+04 0.16409E-03 -0.75893E-05 2255 0.616E-03 0.275E-02
RMM: 14 -0.160908608792E+04 0.67639E-05 -0.22954E-05 1499 0.286E-03
2135 T= 1515. E= -.14734739E+04 F= -.16090861E+04 E0= -.16090778E+04 EK= 0.56198E+02 SP= 0.79E+02 SK= 0.95E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160885270710E+04 0.23339E+00 -0.13970E+00 2420 0.847E-01 0.628E-01
RMM: 2 -0.160895410256E+04 -0.10140E+00 -0.36739E-01 2902 0.318E-01 0.156E+00
RMM: 3 -0.160902088452E+04 -0.66782E-01 -0.59589E-02 2591 0.137E-01 0.223E+00
RMM: 4 -0.160949554074E+04 -0.47466E+00 -0.54599E-02 2509 0.124E-01 0.534E+00
RMM: 5 -0.160898480230E+04 0.51074E+00 -0.34828E-02 2513 0.105E-01 0.128E+00
RMM: 6 -0.160889763067E+04 0.87172E-01 -0.11292E-02 2482 0.683E-02 0.412E-01
RMM: 7 -0.160889634913E+04 0.12815E-02 -0.50246E-03 2532 0.403E-02 0.470E-01
RMM: 8 -0.160889878382E+04 -0.24347E-02 -0.34661E-03 2526 0.322E-02 0.445E-01
RMM: 9 -0.160889285295E+04 0.59309E-02 -0.19283E-03 2519 0.237E-02 0.247E-01
RMM: 10 -0.160889130451E+04 0.15484E-02 -0.10592E-03 2480 0.201E-02 0.157E-01
RMM: 11 -0.160889108428E+04 0.22023E-03 -0.57606E-04 2474 0.154E-02 0.154E-01
RMM: 12 -0.160889074215E+04 0.34213E-03 -0.21727E-04 2342 0.103E-02 0.591E-02
RMM: 13 -0.160889071043E+04 0.31715E-04 -0.76124E-05 2180 0.542E-03 0.323E-02
RMM: 14 -0.160889070323E+04 0.72026E-05 -0.29658E-05 1625 0.322E-03
2136 T= 1496. E= -.14734712E+04 F= -.16088907E+04 E0= -.16088779E+04 EK= 0.55486E+02 SP= 0.80E+02 SK= 0.97E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160824539490E+04 0.64532E+00 -0.14300E+00 2421 0.855E-01 0.629E-01
RMM: 2 -0.160832062393E+04 -0.75229E-01 -0.36299E-01 2881 0.321E-01 0.104E+00
RMM: 3 -0.160857957470E+04 -0.25895E+00 -0.65928E-02 2599 0.141E-01 0.331E+00
RMM: 4 -0.160843845061E+04 0.14112E+00 -0.46938E-02 2501 0.118E-01 0.260E+00
RMM: 5 -0.160875274373E+04 -0.31429E+00 -0.44815E-02 2588 0.105E-01 0.348E+00
RMM: 6 -0.160828754643E+04 0.46520E+00 -0.20643E-02 2514 0.825E-02 0.514E-01
RMM: 7 -0.160829389569E+04 -0.63493E-02 -0.89916E-03 2568 0.515E-02 0.453E-01
RMM: 8 -0.160829462070E+04 -0.72501E-03 -0.51142E-03 2535 0.358E-02 0.562E-01
RMM: 9 -0.160828304192E+04 0.11579E-01 -0.20472E-03 2466 0.280E-02 0.205E-01
RMM: 10 -0.160828296748E+04 0.74438E-04 -0.10685E-03 2455 0.211E-02 0.207E-01
RMM: 11 -0.160828284203E+04 0.12545E-03 -0.72758E-04 2500 0.171E-02 0.157E-01
RMM: 12 -0.160828244015E+04 0.40188E-03 -0.29059E-04 2412 0.114E-02 0.644E-02
RMM: 13 -0.160828239493E+04 0.45224E-04 -0.97021E-05 2276 0.637E-03 0.488E-02
RMM: 14 -0.160828235906E+04 0.35869E-04 -0.38774E-05 1699 0.371E-03 0.225E-02
RMM: 15 -0.160828235484E+04 0.42229E-05 -0.15242E-05 1399 0.240E-03
2137 T= 1466. E= -.14734408E+04 F= -.16082824E+04 E0= -.16082658E+04 EK= 0.54401E+02 SP= 0.80E+02 SK= 0.90E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160751095134E+04 0.77141E+00 -0.14331E+00 2422 0.844E-01 0.578E-01
RMM: 2 -0.160757546590E+04 -0.64515E-01 -0.37840E-01 2908 0.321E-01 0.807E-01
RMM: 3 -0.160779294928E+04 -0.21748E+00 -0.63656E-02 2602 0.139E-01 0.272E+00
RMM: 4 -0.160765941654E+04 0.13353E+00 -0.39826E-02 2489 0.112E-01 0.196E+00
RMM: 5 -0.160756036583E+04 0.99051E-01 -0.14299E-02 2443 0.772E-02 0.691E-01
RMM: 6 -0.160760408206E+04 -0.43716E-01 -0.74958E-03 2613 0.428E-02 0.145E+00
RMM: 7 -0.160755237044E+04 0.51712E-01 -0.41239E-03 2486 0.368E-02 0.344E-01
RMM: 8 -0.160755577768E+04 -0.34072E-02 -0.27702E-03 2547 0.297E-02 0.397E-01
RMM: 9 -0.160755424851E+04 0.15292E-02 -0.23055E-03 2605 0.240E-02 0.296E-01
RMM: 10 -0.160755078021E+04 0.34683E-02 -0.14561E-03 2570 0.219E-02 0.185E-01
RMM: 11 -0.160755037085E+04 0.40936E-03 -0.64206E-04 2456 0.168E-02 0.115E-01
RMM: 12 -0.160755015382E+04 0.21703E-03 -0.25948E-04 2404 0.105E-02 0.752E-02
RMM: 13 -0.160755000554E+04 0.14827E-03 -0.79482E-05 2269 0.610E-03 0.339E-02
RMM: 14 -0.160754999251E+04 0.13038E-04 -0.25640E-05 1598 0.317E-03 0.221E-02
RMM: 15 -0.160754998545E+04 0.70528E-05 -0.10141E-05 1376 0.204E-03
2138 T= 1435. E= -.14734122E+04 F= -.16075500E+04 E0= -.16075315E+04 EK= 0.53229E+02 SP= 0.81E+02 SK= 0.75E-01
Information: wavefunction orthogonal band 1206 0.8565
Information: wavefunction orthogonal band 1208 0.8710
Information: wavefunction orthogonal band 1209 0.8918
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160695804732E+04 0.59195E+00 -0.12601E+00 2421 0.787E-01 0.534E-01
RMM: 2 -0.160710878277E+04 -0.15074E+00 -0.34147E-01 2901 0.306E-01 0.206E+00
RMM: 3 -0.160703858482E+04 0.70198E-01 -0.52572E-02 2602 0.130E-01 0.142E+00
RMM: 4 -0.160746879691E+04 -0.43021E+00 -0.46456E-02 2546 0.111E-01 0.423E+00
RMM: 5 -0.160703882049E+04 0.42998E+00 -0.23868E-02 2492 0.871E-02 0.946E-01
RMM: 6 -0.160700203397E+04 0.36787E-01 -0.90364E-03 2507 0.580E-02 0.489E-01
RMM: 7 -0.160699562108E+04 0.64129E-02 -0.42924E-03 2518 0.371E-02 0.321E-01
RMM: 8 -0.160701213012E+04 -0.16509E-01 -0.44078E-03 2619 0.316E-02 0.627E-01
RMM: 9 -0.160699391823E+04 0.18212E-01 -0.20988E-03 2532 0.250E-02 0.190E-01
RMM: 10 -0.160699368952E+04 0.22871E-03 -0.11442E-03 2512 0.205E-02 0.179E-01
RMM: 11 -0.160699350350E+04 0.18602E-03 -0.54599E-04 2458 0.152E-02 0.120E-01
RMM: 12 -0.160699326306E+04 0.24044E-03 -0.20839E-04 2329 0.979E-03 0.501E-02
RMM: 13 -0.160699324172E+04 0.21335E-04 -0.70488E-05 2105 0.518E-03 0.331E-02
RMM: 14 -0.160699323931E+04 0.24084E-05 -0.23276E-05 1569 0.290E-03
2139 T= 1409. E= -.14734038E+04 F= -.16069932E+04 E0= -.16069750E+04 EK= 0.52279E+02 SP= 0.81E+02 SK= 0.53E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160662556961E+04 0.36767E+00 -0.11858E+00 2420 0.755E-01 0.502E-01
RMM: 2 -0.160677761195E+04 -0.15204E+00 -0.33641E-01 2911 0.299E-01 0.207E+00
RMM: 3 -0.160669331177E+04 0.84300E-01 -0.48847E-02 2618 0.125E-01 0.121E+00
RMM: 4 -0.160713922956E+04 -0.44592E+00 -0.38802E-02 2534 0.101E-01 0.406E+00
RMM: 5 -0.160666983012E+04 0.46940E+00 -0.20352E-02 2492 0.822E-02 0.610E-01
RMM: 6 -0.160666927024E+04 0.55988E-03 -0.78089E-03 2542 0.521E-02 0.494E-01
RMM: 7 -0.160666194218E+04 0.73281E-02 -0.31209E-03 2455 0.331E-02 0.378E-01
RMM: 8 -0.160666775883E+04 -0.58166E-02 -0.27317E-03 2592 0.270E-02 0.387E-01
RMM: 9 -0.160666173564E+04 0.60232E-02 -0.16642E-03 2566 0.211E-02 0.267E-01
RMM: 10 -0.160665994228E+04 0.17934E-02 -0.91839E-04 2501 0.189E-02 0.139E-01
RMM: 11 -0.160665985961E+04 0.82678E-04 -0.41614E-04 2438 0.134E-02 0.959E-02
RMM: 12 -0.160665972160E+04 0.13801E-03 -0.14687E-04 2311 0.840E-03 0.458E-02
RMM: 13 -0.160665972793E+04 -0.63279E-05 -0.52053E-05 1944 0.445E-03
2140 T= 1392. E= -.14734076E+04 F= -.16066597E+04 E0= -.16066423E+04 EK= 0.51624E+02 SP= 0.82E+02 SK= 0.31E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160640331276E+04 0.25641E+00 -0.12678E+00 2421 0.792E-01 0.553E-01
RMM: 2 -0.160664267906E+04 -0.23937E+00 -0.34270E-01 2880 0.309E-01 0.274E+00
RMM: 3 -0.160645836792E+04 0.18431E+00 -0.55313E-02 2615 0.133E-01 0.103E+00
RMM: 4 -0.160648472124E+04 -0.26353E-01 -0.21059E-02 2601 0.833E-02 0.128E+00
RMM: 5 -0.160648956031E+04 -0.48391E-02 -0.96695E-03 2497 0.542E-02 0.133E+00
RMM: 6 -0.160644341437E+04 0.46146E-01 -0.53378E-03 2489 0.419E-02 0.379E-01
RMM: 7 -0.160644200844E+04 0.14059E-02 -0.31062E-03 2531 0.314E-02 0.337E-01
RMM: 8 -0.160645147740E+04 -0.94690E-02 -0.37462E-03 2684 0.291E-02 0.559E-01
RMM: 9 -0.160644008722E+04 0.11390E-01 -0.26205E-03 2650 0.260E-02 0.246E-01
RMM: 10 -0.160643829890E+04 0.17883E-02 -0.12281E-03 2528 0.206E-02 0.143E-01
RMM: 11 -0.160643788589E+04 0.41302E-03 -0.44820E-04 2441 0.136E-02 0.967E-02
RMM: 12 -0.160643770699E+04 0.17890E-03 -0.15335E-04 2306 0.825E-03 0.443E-02
RMM: 13 -0.160643768254E+04 0.24455E-04 -0.47280E-05 1867 0.437E-03 0.345E-02
RMM: 14 -0.160643767137E+04 0.11163E-04 -0.18501E-05 1473 0.263E-03 0.212E-02
RMM: 15 -0.160643766652E+04 0.48530E-05 -0.82418E-06 1375 0.177E-03
2141 T= 1379. E= -.14734107E+04 F= -.16064377E+04 E0= -.16064188E+04 EK= 0.51176E+02 SP= 0.82E+02 SK= 0.13E-01
Information: wavefunction orthogonal band 1201 0.8992
Information: wavefunction orthogonal band 1209 0.8872
Information: wavefunction orthogonal band 1210 0.8908
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160625972292E+04 0.17795E+00 -0.13250E+00 2420 0.824E-01 0.615E-01
RMM: 2 -0.160640111842E+04 -0.14140E+00 -0.33079E-01 2871 0.313E-01 0.177E+00
RMM: 3 -0.160638276430E+04 0.18354E-01 -0.56140E-02 2630 0.133E-01 0.206E+00
RMM: 4 -0.160660950750E+04 -0.22674E+00 -0.50947E-02 2551 0.115E-01 0.293E+00
RMM: 5 -0.160651298953E+04 0.96518E-01 -0.32145E-02 2539 0.936E-02 0.240E+00
RMM: 6 -0.160629828961E+04 0.21470E+00 -0.15366E-02 2499 0.725E-02 0.574E-01
RMM: 7 -0.160630310950E+04 -0.48199E-02 -0.70294E-03 2551 0.464E-02 0.495E-01
RMM: 8 -0.160630065721E+04 0.24523E-02 -0.43508E-03 2539 0.342E-02 0.516E-01
RMM: 9 -0.160629392265E+04 0.67346E-02 -0.22129E-03 2491 0.283E-02 0.220E-01
RMM: 10 -0.160629369226E+04 0.23039E-03 -0.13269E-03 2496 0.224E-02 0.189E-01
RMM: 11 -0.160629318101E+04 0.51125E-03 -0.72762E-04 2468 0.177E-02 0.119E-01
RMM: 12 -0.160629303834E+04 0.14267E-03 -0.30515E-04 2429 0.116E-02 0.688E-02
RMM: 13 -0.160629291539E+04 0.12295E-03 -0.10079E-04 2317 0.635E-03 0.437E-02
RMM: 14 -0.160629286391E+04 0.51479E-04 -0.41251E-05 1728 0.381E-03 0.226E-02
RMM: 15 -0.160629285367E+04 0.10237E-04 -0.15993E-05 1400 0.251E-03 0.141E-02
RMM: 16 -0.160629285293E+04 0.74165E-06 -0.79044E-06 1374 0.174E-03
2142 T= 1373. E= -.14734020E+04 F= -.16062929E+04 E0= -.16062702E+04 EK= 0.50919E+02 SP= 0.82E+02 SK= 0.19E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160627988212E+04 0.12972E-01 -0.12631E+00 2420 0.798E-01 0.573E-01
RMM: 2 -0.160633659455E+04 -0.56712E-01 -0.31804E-01 2900 0.305E-01 0.815E-01
RMM: 3 -0.160654674702E+04 -0.21015E+00 -0.57285E-02 2623 0.131E-01 0.280E+00
RMM: 4 -0.160651373256E+04 0.33014E-01 -0.37684E-02 2491 0.109E-01 0.252E+00
RMM: 5 -0.160648438029E+04 0.29352E-01 -0.20987E-02 2519 0.792E-02 0.250E+00
RMM: 6 -0.160631882290E+04 0.16556E+00 -0.11245E-02 2498 0.622E-02 0.490E-01
RMM: 7 -0.160632273222E+04 -0.39093E-02 -0.64118E-03 2582 0.415E-02 0.425E-01
RMM: 8 -0.160631838703E+04 0.43452E-02 -0.33085E-03 2504 0.302E-02 0.469E-01
RMM: 9 -0.160631309642E+04 0.52906E-02 -0.16106E-03 2474 0.251E-02 0.208E-01
RMM: 10 -0.160631296703E+04 0.12939E-03 -0.96220E-04 2460 0.205E-02 0.167E-01
RMM: 11 -0.160631305013E+04 -0.83103E-04 -0.65087E-04 2488 0.163E-02 0.151E-01
RMM: 12 -0.160631274225E+04 0.30788E-03 -0.30089E-04 2424 0.116E-02 0.851E-02
RMM: 13 -0.160631260684E+04 0.13541E-03 -0.93722E-05 2283 0.653E-03 0.392E-02
RMM: 14 -0.160631259532E+04 0.11521E-04 -0.34356E-05 1659 0.347E-03 0.224E-02
RMM: 15 -0.160631259248E+04 0.28381E-05 -0.13112E-05 1379 0.223E-03
2143 T= 1373. E= -.14734065E+04 F= -.16063126E+04 E0= -.16062863E+04 EK= 0.50922E+02 SP= 0.82E+02 SK= 0.71E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160640649092E+04 -0.93896E-01 -0.12231E+00 2421 0.771E-01 0.528E-01
RMM: 2 -0.160645300216E+04 -0.46511E-01 -0.32611E-01 2911 0.303E-01 0.749E-01
RMM: 3 -0.160667526816E+04 -0.22227E+00 -0.55078E-02 2597 0.130E-01 0.282E+00
RMM: 4 -0.160658827765E+04 0.86991E-01 -0.25346E-02 2480 0.939E-02 0.252E+00
RMM: 5 -0.160646154563E+04 0.12673E+00 -0.10417E-02 2542 0.601E-02 0.797E-01
RMM: 6 -0.160644882923E+04 0.12716E-01 -0.65658E-03 2558 0.441E-02 0.455E-01
RMM: 7 -0.160644392075E+04 0.49085E-02 -0.32591E-03 2488 0.319E-02 0.349E-01
RMM: 8 -0.160645068330E+04 -0.67626E-02 -0.28070E-03 2603 0.264E-02 0.435E-01
RMM: 9 -0.160644163668E+04 0.90466E-02 -0.14662E-03 2532 0.205E-02 0.215E-01
RMM: 10 -0.160644093065E+04 0.70604E-03 -0.97623E-04 2536 0.189E-02 0.173E-01
RMM: 11 -0.160644083309E+04 0.97562E-04 -0.54660E-04 2484 0.151E-02 0.121E-01
RMM: 12 -0.160644057539E+04 0.25770E-03 -0.23961E-04 2378 0.103E-02 0.696E-02
RMM: 13 -0.160644050291E+04 0.72482E-04 -0.70261E-05 2180 0.579E-03 0.276E-02
RMM: 14 -0.160644049700E+04 0.59090E-05 -0.21686E-05 1501 0.296E-03
2144 T= 1378. E= -.14734137E+04 F= -.16064405E+04 E0= -.16064119E+04 EK= 0.51137E+02 SP= 0.82E+02 SK= 0.91E-02
Information: wavefunction orthogonal band 1209 0.8816
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160654021515E+04 -0.99712E-01 -0.13306E+00 2421 0.811E-01 0.568E-01
RMM: 2 -0.160663519477E+04 -0.94980E-01 -0.34628E-01 2902 0.314E-01 0.164E+00
RMM: 3 -0.160665229941E+04 -0.17105E-01 -0.51543E-02 2640 0.128E-01 0.178E+00
RMM: 4 -0.160670367722E+04 -0.51378E-01 -0.22678E-02 2530 0.867E-02 0.229E+00
RMM: 5 -0.160660169965E+04 0.10198E+00 -0.11557E-02 2496 0.619E-02 0.856E-01
RMM: 6 -0.160658914962E+04 0.12550E-01 -0.63343E-03 2504 0.465E-02 0.490E-01
RMM: 7 -0.160657877846E+04 0.10371E-01 -0.32065E-03 2508 0.314E-02 0.343E-01
RMM: 8 -0.160658554007E+04 -0.67616E-02 -0.30746E-03 2609 0.283E-02 0.470E-01
RMM: 9 -0.160657798128E+04 0.75588E-02 -0.22669E-03 2606 0.241E-02 0.280E-01
RMM: 10 -0.160657600859E+04 0.19727E-02 -0.10855E-03 2516 0.203E-02 0.156E-01
RMM: 11 -0.160657585496E+04 0.15364E-03 -0.48410E-04 2438 0.146E-02 0.103E-01
RMM: 12 -0.160657574473E+04 0.11022E-03 -0.17659E-04 2318 0.908E-03 0.506E-02
RMM: 13 -0.160657570673E+04 0.38000E-04 -0.57740E-05 2040 0.480E-03 0.335E-02
RMM: 14 -0.160657567956E+04 0.27175E-04 -0.19432E-05 1460 0.273E-03 0.152E-02
RMM: 15 -0.160657567658E+04 0.29825E-05 -0.75634E-06 1375 0.169E-03
2145 T= 1388. E= -.14734032E+04 F= -.16065757E+04 E0= -.16065455E+04 EK= 0.51480E+02 SP= 0.82E+02 SK= 0.26E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160681589841E+04 -0.24022E+00 -0.14577E+00 2420 0.853E-01 0.591E-01
RMM: 2 -0.160689547014E+04 -0.79572E-01 -0.37974E-01 2914 0.325E-01 0.119E+00
RMM: 3 -0.160699621612E+04 -0.10075E+00 -0.57583E-02 2653 0.134E-01 0.228E+00
RMM: 4 -0.160734326668E+04 -0.34705E+00 -0.44975E-02 2558 0.108E-01 0.363E+00
RMM: 5 -0.160689456479E+04 0.44870E+00 -0.20580E-02 2493 0.833E-02 0.130E+00
RMM: 6 -0.160685781586E+04 0.36749E-01 -0.10081E-02 2514 0.584E-02 0.431E-01
RMM: 7 -0.160686278333E+04 -0.49675E-02 -0.51211E-03 2545 0.400E-02 0.445E-01
RMM: 8 -0.160686754001E+04 -0.47567E-02 -0.45415E-03 2606 0.322E-02 0.524E-01
RMM: 9 -0.160685560867E+04 0.11931E-01 -0.21517E-03 2514 0.269E-02 0.231E-01
RMM: 10 -0.160685541765E+04 0.19102E-03 -0.13760E-03 2537 0.225E-02 0.185E-01
RMM: 11 -0.160685508561E+04 0.33204E-03 -0.67266E-04 2457 0.171E-02 0.114E-01
RMM: 12 -0.160685490575E+04 0.17986E-03 -0.23904E-04 2384 0.104E-02 0.627E-02
RMM: 13 -0.160685481641E+04 0.89335E-04 -0.78471E-05 2235 0.559E-03 0.353E-02
RMM: 14 -0.160685478991E+04 0.26507E-04 -0.28734E-05 1644 0.320E-03 0.163E-02
RMM: 15 -0.160685478712E+04 0.27895E-05 -0.11617E-05 1375 0.207E-03
2146 T= 1404. E= -.14733898E+04 F= -.16068548E+04 E0= -.16068234E+04 EK= 0.52067E+02 SP= 0.81E+02 SK= 0.47E-01
Information: wavefunction orthogonal band 1206 0.8978
Information: wavefunction orthogonal band 1207 0.8828
Information: wavefunction orthogonal band 1210 0.8586
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160748775311E+04 -0.63296E+00 -0.13575E+00 2421 0.825E-01 0.565E-01
RMM: 2 -0.160754682996E+04 -0.59077E-01 -0.36653E-01 2904 0.314E-01 0.722E-01
RMM: 3 -0.160780688659E+04 -0.26006E+00 -0.62298E-02 2658 0.135E-01 0.290E+00
RMM: 4 -0.160769711084E+04 0.10978E+00 -0.39504E-02 2502 0.110E-01 0.217E+00
RMM: 5 -0.160777513983E+04 -0.78029E-01 -0.26315E-02 2536 0.865E-02 0.335E+00
RMM: 6 -0.160752971313E+04 0.24543E+00 -0.15012E-02 2508 0.718E-02 0.558E-01
RMM: 7 -0.160752818633E+04 0.15268E-02 -0.57359E-03 2507 0.471E-02 0.346E-01
RMM: 8 -0.160754232313E+04 -0.14137E-01 -0.44882E-03 2556 0.335E-02 0.570E-01
RMM: 9 -0.160752663115E+04 0.15692E-01 -0.24818E-03 2536 0.271E-02 0.205E-01
RMM: 10 -0.160752624600E+04 0.38515E-03 -0.12559E-03 2498 0.215E-02 0.178E-01
RMM: 11 -0.160752648133E+04 -0.23533E-03 -0.94355E-04 2543 0.178E-02 0.157E-01
RMM: 12 -0.160752565040E+04 0.83094E-03 -0.38653E-04 2451 0.125E-02 0.788E-02
RMM: 13 -0.160752549960E+04 0.15079E-03 -0.11165E-04 2299 0.707E-03 0.355E-02
RMM: 14 -0.160752549314E+04 0.64612E-05 -0.40716E-05 1716 0.373E-03
2147 T= 1432. E= -.14733924E+04 F= -.16075255E+04 E0= -.16074936E+04 EK= 0.53118E+02 SP= 0.81E+02 SK= 0.69E-01
Information: wavefunction orthogonal band 1209 0.8847
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160851377276E+04 -0.98827E+00 -0.12100E+00 2421 0.774E-01 0.569E-01
RMM: 2 -0.160860629195E+04 -0.92519E-01 -0.33800E-01 2919 0.300E-01 0.151E+00
RMM: 3 -0.160863955155E+04 -0.33260E-01 -0.50532E-02 2645 0.125E-01 0.200E+00
RMM: 4 -0.160880550588E+04 -0.16595E+00 -0.40625E-02 2512 0.109E-01 0.310E+00
RMM: 5 -0.160865475625E+04 0.15075E+00 -0.22155E-02 2516 0.825E-02 0.141E+00
RMM: 6 -0.160855647945E+04 0.98277E-01 -0.94328E-03 2492 0.575E-02 0.501E-01
RMM: 7 -0.160855016657E+04 0.63129E-02 -0.43639E-03 2498 0.392E-02 0.273E-01
RMM: 8 -0.160855051045E+04 -0.34388E-03 -0.17487E-03 2430 0.262E-02 0.249E-01
RMM: 9 -0.160855621844E+04 -0.57080E-02 -0.20961E-03 2628 0.226E-02 0.374E-01
RMM: 10 -0.160854915240E+04 0.70660E-02 -0.13641E-03 2596 0.192E-02 0.128E-01
RMM: 11 -0.160854877422E+04 0.37818E-03 -0.40167E-04 2417 0.135E-02 0.899E-02
RMM: 12 -0.160854869800E+04 0.76219E-04 -0.13765E-04 2303 0.804E-03 0.515E-02
RMM: 13 -0.160854866563E+04 0.32370E-04 -0.49215E-05 1860 0.430E-03 0.256E-02
RMM: 14 -0.160854866040E+04 0.52344E-05 -0.17920E-05 1469 0.256E-03
2148 T= 1471. E= -.14734299E+04 F= -.16085487E+04 E0= -.16085170E+04 EK= 0.54556E+02 SP= 0.80E+02 SK= 0.84E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160946984978E+04 -0.92118E+00 -0.12577E+00 2421 0.793E-01 0.587E-01
RMM: 2 -0.160956901970E+04 -0.99170E-01 -0.33459E-01 2912 0.305E-01 0.163E+00
RMM: 3 -0.160960473917E+04 -0.35719E-01 -0.52638E-02 2631 0.128E-01 0.206E+00
RMM: 4 -0.160959851214E+04 0.62270E-02 -0.36038E-02 2553 0.101E-01 0.189E+00
RMM: 5 -0.160952772655E+04 0.70786E-01 -0.15888E-02 2484 0.756E-02 0.101E+00
RMM: 6 -0.160955483762E+04 -0.27111E-01 -0.80577E-03 2559 0.451E-02 0.109E+00
RMM: 7 -0.160950554181E+04 0.49296E-01 -0.47384E-03 2512 0.393E-02 0.275E-01
RMM: 8 -0.160950638589E+04 -0.84408E-03 -0.19194E-03 2454 0.279E-02 0.269E-01
RMM: 9 -0.160951034881E+04 -0.39629E-02 -0.19750E-03 2595 0.226E-02 0.347E-01
RMM: 10 -0.160950483738E+04 0.55114E-02 -0.12992E-03 2576 0.195E-02 0.152E-01
RMM: 11 -0.160950431244E+04 0.52495E-03 -0.48009E-04 2437 0.145E-02 0.884E-02
RMM: 12 -0.160950422101E+04 0.91432E-04 -0.16939E-04 2313 0.867E-03 0.516E-02
RMM: 13 -0.160950416731E+04 0.53695E-04 -0.57649E-05 2009 0.456E-03 0.326E-02
RMM: 14 -0.160950414423E+04 0.23080E-04 -0.19674E-05 1500 0.264E-03 0.201E-02
RMM: 15 -0.160950413643E+04 0.78027E-05 -0.82946E-06 1375 0.177E-03
2149 T= 1509. E= -.14734550E+04 F= -.16095041E+04 E0= -.16094731E+04 EK= 0.55978E+02 SP= 0.80E+02 SK= 0.88E-01
Information: wavefunction orthogonal band 1206 0.8994
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161004234080E+04 -0.53820E+00 -0.13998E+00 2421 0.842E-01 0.616E-01
RMM: 2 -0.161007855044E+04 -0.36210E-01 -0.35579E-01 2926 0.318E-01 0.506E-01
RMM: 3 -0.161082523870E+04 -0.74669E+00 -0.86396E-02 2548 0.161E-01 0.505E+00
RMM: 4 -0.161013933067E+04 0.68591E+00 -0.39404E-02 2451 0.119E-01 0.162E+00
RMM: 5 -0.161017161332E+04 -0.32283E-01 -0.18372E-02 2568 0.784E-02 0.188E+00
RMM: 6 -0.161010352515E+04 0.68088E-01 -0.10252E-02 2584 0.522E-02 0.667E-01
RMM: 7 -0.161008249304E+04 0.21032E-01 -0.46758E-03 2473 0.412E-02 0.434E-01
RMM: 8 -0.161008443381E+04 -0.19408E-02 -0.24663E-03 2509 0.290E-02 0.341E-01
RMM: 9 -0.161008341046E+04 0.10233E-02 -0.20089E-03 2558 0.226E-02 0.360E-01
RMM: 10 -0.161007977474E+04 0.36357E-02 -0.14237E-03 2539 0.223E-02 0.204E-01
RMM: 11 -0.161007949363E+04 0.28111E-03 -0.89561E-04 2517 0.187E-02 0.143E-01
RMM: 12 -0.161007914039E+04 0.35323E-03 -0.38348E-04 2439 0.129E-02 0.873E-02
RMM: 13 -0.161007898009E+04 0.16030E-03 -0.10779E-04 2294 0.707E-03 0.408E-02
RMM: 14 -0.161007895630E+04 0.23786E-04 -0.35384E-05 1677 0.370E-03 0.222E-02
RMM: 15 -0.161007895277E+04 0.35357E-05 -0.13439E-05 1382 0.226E-03
2150 T= 1538. E= -.14734572E+04 F= -.16100790E+04 E0= -.16100486E+04 EK= 0.57044E+02 SP= 0.79E+02 SK= 0.80E-01
Information: wavefunction orthogonal band 1198 0.8958
Information: wavefunction orthogonal band 1210 0.8874
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161023696875E+04 -0.15801E+00 -0.14127E+00 2420 0.842E-01 0.597E-01
RMM: 2 -0.161032250002E+04 -0.85531E-01 -0.37803E-01 2919 0.322E-01 0.142E+00
RMM: 3 -0.161039955506E+04 -0.77055E-01 -0.56745E-02 2667 0.133E-01 0.226E+00
RMM: 4 -0.161040685911E+04 -0.73041E-02 -0.26602E-02 2496 0.952E-02 0.238E+00
RMM: 5 -0.161031376340E+04 0.93096E-01 -0.13057E-02 2514 0.661E-02 0.941E-01
RMM: 6 -0.161028881886E+04 0.24945E-01 -0.71376E-03 2549 0.470E-02 0.533E-01
RMM: 7 -0.161027760669E+04 0.11212E-01 -0.34702E-03 2482 0.342E-02 0.347E-01
RMM: 8 -0.161027676077E+04 0.84592E-03 -0.16959E-03 2439 0.265E-02 0.234E-01
RMM: 9 -0.161028460398E+04 -0.78432E-02 -0.23143E-03 2673 0.235E-02 0.387E-01
RMM: 10 -0.161027671537E+04 0.78886E-02 -0.19258E-03 2667 0.221E-02 0.192E-01
RMM: 11 -0.161027601068E+04 0.70469E-03 -0.78076E-04 2516 0.167E-02 0.141E-01
RMM: 12 -0.161027556664E+04 0.44403E-03 -0.24412E-04 2350 0.103E-02 0.498E-02
RMM: 13 -0.161027552581E+04 0.40829E-04 -0.66640E-05 2095 0.539E-03 0.288E-02
RMM: 14 -0.161027551838E+04 0.74300E-05 -0.23910E-05 1548 0.285E-03
2151 T= 1556. E= -.14734532E+04 F= -.16102755E+04 E0= -.16102469E+04 EK= 0.57710E+02 SP= 0.79E+02 SK= 0.66E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161019790923E+04 0.77617E-01 -0.13672E+00 2421 0.808E-01 0.555E-01
RMM: 2 -0.161031046732E+04 -0.11256E+00 -0.40473E-01 2928 0.320E-01 0.168E+00
RMM: 3 -0.161031760524E+04 -0.71379E-02 -0.54699E-02 2647 0.131E-01 0.184E+00
RMM: 4 -0.161031688811E+04 0.71712E-03 -0.29266E-02 2560 0.943E-02 0.171E+00
RMM: 5 -0.161032685445E+04 -0.99663E-02 -0.15244E-02 2511 0.699E-02 0.156E+00
RMM: 6 -0.161025474371E+04 0.72111E-01 -0.75284E-03 2512 0.474E-02 0.583E-01
RMM: 7 -0.161024117722E+04 0.13566E-01 -0.34598E-03 2473 0.366E-02 0.336E-01
RMM: 8 -0.161024430354E+04 -0.31263E-02 -0.22330E-03 2505 0.274E-02 0.350E-01
RMM: 9 -0.161024279845E+04 0.15051E-02 -0.18917E-03 2590 0.222E-02 0.309E-01
RMM: 10 -0.161023978068E+04 0.30178E-02 -0.12224E-03 2556 0.203E-02 0.177E-01
RMM: 11 -0.161023955248E+04 0.22820E-03 -0.56986E-04 2476 0.151E-02 0.138E-01
RMM: 12 -0.161023924055E+04 0.31193E-03 -0.23572E-04 2355 0.102E-02 0.653E-02
RMM: 13 -0.161023918486E+04 0.55689E-04 -0.74240E-05 2215 0.579E-03 0.322E-02
RMM: 14 -0.161023917477E+04 0.10090E-04 -0.26371E-05 1610 0.315E-03 0.200E-02
RMM: 15 -0.161023917107E+04 0.37016E-05 -0.10481E-05 1375 0.193E-03
2152 T= 1566. E= -.14734483E+04 F= -.16102392E+04 E0= -.16102155E+04 EK= 0.58096E+02 SP= 0.79E+02 SK= 0.50E-01
Information: wavefunction orthogonal band 1206 0.8995
Information: wavefunction orthogonal band 1209 0.8824
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161001443140E+04 0.22474E+00 -0.13348E+00 2420 0.810E-01 0.558E-01
RMM: 2 -0.161005404469E+04 -0.39613E-01 -0.37186E-01 2924 0.312E-01 0.435E-01
RMM: 3 -0.161062197594E+04 -0.56793E+00 -0.75594E-02 2588 0.146E-01 0.384E+00
RMM: 4 -0.161012503355E+04 0.49694E+00 -0.37437E-02 2456 0.113E-01 0.163E+00
RMM: 5 -0.161017819541E+04 -0.53162E-01 -0.19492E-02 2567 0.773E-02 0.222E+00
RMM: 6 -0.161006663155E+04 0.11156E+00 -0.94860E-03 2508 0.536E-02 0.688E-01
RMM: 7 -0.161005405212E+04 0.12579E-01 -0.39763E-03 2478 0.404E-02 0.332E-01
RMM: 8 -0.161005496287E+04 -0.91075E-03 -0.19118E-03 2468 0.265E-02 0.284E-01
RMM: 9 -0.161005955264E+04 -0.45898E-02 -0.20584E-03 2623 0.218E-02 0.367E-01
RMM: 10 -0.161005341602E+04 0.61366E-02 -0.14616E-03 2598 0.210E-02 0.181E-01
RMM: 11 -0.161005299502E+04 0.42099E-03 -0.69017E-04 2479 0.171E-02 0.126E-01
RMM: 12 -0.161005285529E+04 0.13973E-03 -0.29739E-04 2417 0.115E-02 0.812E-02
RMM: 13 -0.161005274186E+04 0.11343E-03 -0.91678E-05 2280 0.657E-03 0.403E-02
RMM: 14 -0.161005271909E+04 0.22769E-04 -0.29074E-05 1641 0.343E-03 0.229E-02
RMM: 15 -0.161005271523E+04 0.38665E-05 -0.11630E-05 1375 0.218E-03
2153 T= 1571. E= -.14734428E+04 F= -.16100527E+04 E0= -.16100358E+04 EK= 0.58270E+02 SP= 0.78E+02 SK= 0.35E-01
Information: wavefunction orthogonal band 1210 0.8837
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160972726345E+04 0.32546E+00 -0.13799E+00 2420 0.839E-01 0.620E-01
RMM: 2 -0.160977363980E+04 -0.46376E-01 -0.37371E-01 2940 0.313E-01 0.680E-01
RMM: 3 -0.161026459832E+04 -0.49096E+00 -0.77967E-02 2587 0.151E-01 0.453E+00
RMM: 4 -0.160995833553E+04 0.30626E+00 -0.46237E-02 2515 0.117E-01 0.212E+00
RMM: 5 -0.161000094756E+04 -0.42612E-01 -0.28081E-02 2555 0.909E-02 0.274E+00
RMM: 6 -0.160977276669E+04 0.22818E+00 -0.13483E-02 2501 0.655E-02 0.662E-01
RMM: 7 -0.160976981322E+04 0.29535E-02 -0.80702E-03 2562 0.498E-02 0.348E-01
RMM: 8 -0.160978080068E+04 -0.10987E-01 -0.45389E-03 2536 0.356E-02 0.537E-01
RMM: 9 -0.160976746237E+04 0.13338E-01 -0.22556E-03 2511 0.256E-02 0.246E-01
RMM: 10 -0.160976627252E+04 0.11898E-02 -0.12722E-03 2488 0.221E-02 0.216E-01
RMM: 11 -0.160976606496E+04 0.20756E-03 -0.86657E-04 2514 0.181E-02 0.184E-01
RMM: 12 -0.160976548110E+04 0.58386E-03 -0.38328E-04 2426 0.133E-02 0.725E-02
RMM: 13 -0.160976542664E+04 0.54457E-04 -0.11974E-04 2312 0.737E-03 0.477E-02
RMM: 14 -0.160976541063E+04 0.16015E-04 -0.41291E-05 1725 0.404E-03 0.260E-02
RMM: 15 -0.160976540483E+04 0.57974E-05 -0.18492E-05 1479 0.256E-03
2154 T= 1571. E= -.14734338E+04 F= -.16097654E+04 E0= -.16097524E+04 EK= 0.58281E+02 SP= 0.78E+02 SK= 0.22E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160942573153E+04 0.33968E+00 -0.13881E+00 2420 0.838E-01 0.627E-01
RMM: 2 -0.160958784107E+04 -0.16211E+00 -0.38873E-01 2923 0.316E-01 0.226E+00
RMM: 3 -0.160952776786E+04 0.60073E-01 -0.58216E-02 2621 0.136E-01 0.171E+00
RMM: 4 -0.160963994301E+04 -0.11218E+00 -0.29162E-02 2600 0.936E-02 0.206E+00
RMM: 5 -0.160949978742E+04 0.14016E+00 -0.14000E-02 2495 0.653E-02 0.117E+00
RMM: 6 -0.160947424347E+04 0.25544E-01 -0.85644E-03 2528 0.536E-02 0.526E-01
RMM: 7 -0.160946921252E+04 0.50309E-02 -0.38685E-03 2519 0.340E-02 0.406E-01
RMM: 8 -0.160946631505E+04 0.28975E-02 -0.21920E-03 2486 0.286E-02 0.277E-01
RMM: 9 -0.160946590333E+04 0.41172E-03 -0.13453E-03 2492 0.237E-02 0.215E-01
RMM: 10 -0.160946721379E+04 -0.13105E-02 -0.11122E-03 2562 0.190E-02 0.204E-01
RMM: 11 -0.160946730412E+04 -0.90338E-04 -0.87724E-04 2594 0.144E-02 0.205E-01
RMM: 12 -0.160946512161E+04 0.21825E-02 -0.34087E-04 2403 0.113E-02 0.537E-02
RMM: 13 -0.160946508915E+04 0.32465E-04 -0.87995E-05 2241 0.612E-03 0.323E-02
RMM: 14 -0.160946508560E+04 0.35424E-05 -0.33558E-05 1641 0.331E-03
2155 T= 1569. E= -.14734216E+04 F= -.16094651E+04 E0= -.16094522E+04 EK= 0.58213E+02 SP= 0.78E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 1207 0.8747
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160924266202E+04 0.22243E+00 -0.13141E+00 2420 0.813E-01 0.589E-01
RMM: 2 -0.160996096665E+04 -0.71830E+00 -0.41337E-01 2884 0.319E-01 0.490E+00
RMM: 3 -0.160929876694E+04 0.66220E+00 -0.75595E-02 2526 0.158E-01 0.101E+00
RMM: 4 -0.160944959804E+04 -0.15083E+00 -0.62926E-02 2643 0.117E-01 0.156E+00
RMM: 5 -0.160962178994E+04 -0.17219E+00 -0.36746E-02 2535 0.956E-02 0.305E+00
RMM: 6 -0.160928675477E+04 0.33504E+00 -0.15980E-02 2504 0.723E-02 0.569E-01
RMM: 7 -0.160928404341E+04 0.27114E-02 -0.80569E-03 2553 0.495E-02 0.390E-01
RMM: 8 -0.160929809346E+04 -0.14050E-01 -0.57867E-03 2584 0.366E-02 0.574E-01
RMM: 9 -0.160928129162E+04 0.16802E-01 -0.28742E-03 2523 0.297E-02 0.232E-01
RMM: 10 -0.160928063437E+04 0.65725E-03 -0.11673E-03 2440 0.225E-02 0.153E-01
RMM: 11 -0.160928048606E+04 0.14832E-03 -0.52672E-04 2442 0.150E-02 0.123E-01
RMM: 12 -0.160928030117E+04 0.18489E-03 -0.21028E-04 2341 0.974E-03 0.545E-02
RMM: 13 -0.160928026886E+04 0.32307E-04 -0.88433E-05 2250 0.553E-03 0.311E-02
RMM: 14 -0.160928026240E+04 0.64675E-05 -0.35185E-05 1687 0.339E-03
2156 T= 1568. E= -.14734215E+04 F= -.16092803E+04 E0= -.16092670E+04 EK= 0.58183E+02 SP= 0.78E+02 SK= 0.49E-02
Information: wavefunction orthogonal band 1203 0.8818
Information: wavefunction orthogonal band 1209 0.8827
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160924454453E+04 0.35724E-01 -0.13059E+00 2420 0.808E-01 0.568E-01
RMM: 2 -0.160947786962E+04 -0.23333E+00 -0.37524E-01 2918 0.309E-01 0.263E+00
RMM: 3 -0.160930807508E+04 0.16979E+00 -0.54196E-02 2610 0.132E-01 0.125E+00
RMM: 4 -0.160939193547E+04 -0.83860E-01 -0.39097E-02 2586 0.102E-01 0.136E+00
RMM: 5 -0.160946430051E+04 -0.72365E-01 -0.21514E-02 2511 0.764E-02 0.243E+00
RMM: 6 -0.160928634467E+04 0.17796E+00 -0.11004E-02 2520 0.583E-02 0.579E-01
RMM: 7 -0.160928126151E+04 0.50832E-02 -0.36076E-03 2462 0.404E-02 0.304E-01
RMM: 8 -0.160928211348E+04 -0.85196E-03 -0.24354E-03 2525 0.286E-02 0.305E-01
RMM: 9 -0.160928124350E+04 0.86997E-03 -0.14254E-03 2508 0.236E-02 0.197E-01
RMM: 10 -0.160928128464E+04 -0.41139E-04 -0.84139E-04 2497 0.178E-02 0.170E-01
RMM: 11 -0.160928333751E+04 -0.20529E-02 -0.76803E-04 2591 0.143E-02 0.231E-01
RMM: 12 -0.160928067440E+04 0.26631E-02 -0.37883E-04 2444 0.107E-02 0.705E-02
RMM: 13 -0.160928058052E+04 0.93884E-04 -0.96380E-05 2260 0.653E-03 0.330E-02
RMM: 14 -0.160928057106E+04 0.94557E-05 -0.36413E-05 1671 0.344E-03
2157 T= 1571. E= -.14734133E+04 F= -.16092806E+04 E0= -.16092701E+04 EK= 0.58280E+02 SP= 0.78E+02 SK= 0.10E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160947965749E+04 -0.19908E+00 -0.14043E+00 2420 0.827E-01 0.608E-01
RMM: 2 -0.160952777782E+04 -0.48120E-01 -0.39784E-01 2928 0.315E-01 0.506E-01
RMM: 3 -0.161004925324E+04 -0.52148E+00 -0.85170E-02 2660 0.148E-01 0.372E+00
RMM: 4 -0.160962832812E+04 0.42093E+00 -0.35754E-02 2504 0.107E-01 0.200E+00
RMM: 5 -0.160953428312E+04 0.94045E-01 -0.21699E-02 2497 0.861E-02 0.741E-01
RMM: 6 -0.160960327965E+04 -0.68997E-01 -0.11232E-02 2570 0.539E-02 0.144E+00
RMM: 7 -0.160952327216E+04 0.80007E-01 -0.55247E-03 2503 0.395E-02 0.460E-01
RMM: 8 -0.160953288190E+04 -0.96097E-02 -0.52435E-03 2633 0.359E-02 0.588E-01
RMM: 9 -0.160952096420E+04 0.11918E-01 -0.23440E-03 2517 0.280E-02 0.265E-01
RMM: 10 -0.160952050030E+04 0.46390E-03 -0.12085E-03 2486 0.223E-02 0.205E-01
RMM: 11 -0.160952036984E+04 0.13046E-03 -0.91107E-04 2525 0.187E-02 0.165E-01
RMM: 12 -0.160952005227E+04 0.31757E-03 -0.41131E-04 2442 0.138E-02 0.809E-02
RMM: 13 -0.160951996668E+04 0.85589E-04 -0.12890E-04 2313 0.763E-03 0.450E-02
RMM: 14 -0.160951994199E+04 0.24692E-04 -0.40729E-05 1733 0.408E-03 0.254E-02
RMM: 15 -0.160951993668E+04 0.53121E-05 -0.15685E-05 1407 0.250E-03
2158 T= 1578. E= -.14734198E+04 F= -.16095199E+04 E0= -.16095142E+04 EK= 0.58533E+02 SP= 0.78E+02 SK= 0.91E-04
Information: wavefunction orthogonal band 1201 0.8878
Information: wavefunction orthogonal band 1207 0.8954
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160988176963E+04 -0.36183E+00 -0.14497E+00 2420 0.840E-01 0.616E-01
RMM: 2 -0.160994499216E+04 -0.63223E-01 -0.41249E-01 2925 0.321E-01 0.999E-01
RMM: 3 -0.161023206916E+04 -0.28708E+00 -0.66803E-02 2598 0.143E-01 0.351E+00
RMM: 4 -0.161006721239E+04 0.16486E+00 -0.37204E-02 2485 0.113E-01 0.249E+00
RMM: 5 -0.161003440316E+04 0.32809E-01 -0.21724E-02 2521 0.826E-02 0.160E+00
RMM: 6 -0.160993425693E+04 0.10015E+00 -0.97854E-03 2490 0.576E-02 0.487E-01
RMM: 7 -0.160992703563E+04 0.72213E-02 -0.36648E-03 2468 0.378E-02 0.369E-01
RMM: 8 -0.160992539669E+04 0.16389E-02 -0.17645E-03 2478 0.258E-02 0.227E-01
RMM: 9 -0.160992786940E+04 -0.24727E-02 -0.16853E-03 2571 0.228E-02 0.290E-01
RMM: 10 -0.160992907522E+04 -0.12058E-02 -0.14297E-03 2633 0.180E-02 0.308E-01
RMM: 11 -0.160992504261E+04 0.40326E-02 -0.93847E-04 2573 0.183E-02 0.125E-01
RMM: 12 -0.160992488582E+04 0.15679E-03 -0.36666E-04 2482 0.115E-02 0.857E-02
RMM: 13 -0.160992469122E+04 0.19460E-03 -0.99113E-05 2295 0.654E-03 0.346E-02
RMM: 14 -0.160992468287E+04 0.83582E-05 -0.34351E-05 1674 0.358E-03
2159 T= 1587. E= -.14734345E+04 F= -.16099247E+04 E0= -.16099216E+04 EK= 0.58869E+02 SP= 0.78E+02 SK= 0.30E-02
Information: wavefunction orthogonal band 1204 0.8853
Information: wavefunction orthogonal band 1208 0.8851
Information: wavefunction orthogonal band 1209 0.8866
Information: wavefunction orthogonal band 1210 0.8877
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161029813721E+04 -0.37345E+00 -0.13545E+00 2420 0.836E-01 0.628E-01
RMM: 2 -0.161034756122E+04 -0.49424E-01 -0.35950E-01 2913 0.309E-01 0.704E-01
RMM: 3 -0.161080334170E+04 -0.45578E+00 -0.73681E-02 2563 0.147E-01 0.386E+00
RMM: 4 -0.161046951971E+04 0.33382E+00 -0.42913E-02 2478 0.118E-01 0.175E+00
RMM: 5 -0.161051009135E+04 -0.40572E-01 -0.23310E-02 2559 0.825E-02 0.268E+00
RMM: 6 -0.161034473747E+04 0.16535E+00 -0.14411E-02 2514 0.670E-02 0.719E-01
RMM: 7 -0.161033847770E+04 0.62598E-02 -0.55314E-03 2485 0.461E-02 0.346E-01
RMM: 8 -0.161035074748E+04 -0.12270E-01 -0.50353E-03 2591 0.340E-02 0.570E-01
RMM: 9 -0.161033558917E+04 0.15158E-01 -0.24596E-03 2519 0.280E-02 0.240E-01
RMM: 10 -0.161033538376E+04 0.20541E-03 -0.11643E-03 2479 0.217E-02 0.192E-01
RMM: 11 -0.161033551245E+04 -0.12869E-03 -0.90325E-04 2537 0.182E-02 0.180E-01
RMM: 12 -0.161033499705E+04 0.51541E-03 -0.41276E-04 2457 0.134E-02 0.681E-02
RMM: 13 -0.161033491676E+04 0.80287E-04 -0.11769E-04 2313 0.719E-03 0.437E-02
RMM: 14 -0.161033488815E+04 0.28606E-04 -0.48074E-05 1795 0.395E-03 0.275E-02
RMM: 15 -0.161033487771E+04 0.10444E-04 -0.14942E-05 1390 0.246E-03 0.154E-02
RMM: 16 -0.161033487592E+04 0.17921E-05 -0.74802E-06 1375 0.169E-03
2160 T= 1593. E= -.14734623E+04 F= -.16103349E+04 E0= -.16103315E+04 EK= 0.59113E+02 SP= 0.78E+02 SK= 0.11E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161049624367E+04 -0.16137E+00 -0.14295E+00 2421 0.858E-01 0.629E-01
RMM: 2 -0.161054744151E+04 -0.51198E-01 -0.38186E-01 2911 0.318E-01 0.660E-01
RMM: 3 -0.161100001861E+04 -0.45258E+00 -0.74840E-02 2563 0.149E-01 0.357E+00
RMM: 4 -0.161061414696E+04 0.38587E+00 -0.42798E-02 2471 0.121E-01 0.163E+00
RMM: 5 -0.161055323276E+04 0.60914E-01 -0.16168E-02 2503 0.771E-02 0.774E-01
RMM: 6 -0.161062370699E+04 -0.70474E-01 -0.99575E-03 2601 0.486E-02 0.191E+00
RMM: 7 -0.161053635174E+04 0.87355E-01 -0.49651E-03 2479 0.413E-02 0.325E-01
RMM: 8 -0.161053924104E+04 -0.28893E-02 -0.27621E-03 2515 0.311E-02 0.326E-01
RMM: 9 -0.161054208989E+04 -0.28489E-02 -0.25266E-03 2611 0.254E-02 0.372E-01
RMM: 10 -0.161053602286E+04 0.60670E-02 -0.14994E-03 2567 0.213E-02 0.200E-01
RMM: 11 -0.161053589368E+04 0.12918E-03 -0.87933E-04 2522 0.183E-02 0.157E-01
RMM: 12 -0.161053553437E+04 0.35931E-03 -0.35536E-04 2429 0.129E-02 0.788E-02
RMM: 13 -0.161053550645E+04 0.27920E-04 -0.12279E-04 2326 0.710E-03 0.644E-02
RMM: 14 -0.161053544077E+04 0.65676E-04 -0.37816E-05 1722 0.398E-03 0.321E-02
RMM: 15 -0.161053542417E+04 0.16605E-04 -0.15208E-05 1395 0.246E-03 0.182E-02
RMM: 16 -0.161053542219E+04 0.19760E-05 -0.70304E-06 1374 0.167E-03
2161 T= 1592. E= -.14734764E+04 F= -.16105354E+04 E0= -.16105293E+04 EK= 0.59069E+02 SP= 0.78E+02 SK= 0.24E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161035146782E+04 0.18396E+00 -0.14306E+00 2420 0.864E-01 0.643E-01
RMM: 2 -0.161040335962E+04 -0.51892E-01 -0.37254E-01 2911 0.318E-01 0.819E-01
RMM: 3 -0.161081056242E+04 -0.40720E+00 -0.71332E-02 2583 0.146E-01 0.403E+00
RMM: 4 -0.161065787560E+04 0.15269E+00 -0.36859E-02 2485 0.111E-01 0.265E+00
RMM: 5 -0.161040806731E+04 0.24981E+00 -0.15198E-02 2491 0.749E-02 0.109E+00
RMM: 6 -0.161040349515E+04 0.45722E-02 -0.10424E-02 2548 0.568E-02 0.573E-01
RMM: 7 -0.161039585468E+04 0.76405E-02 -0.50435E-03 2520 0.386E-02 0.456E-01
RMM: 8 -0.161039255787E+04 0.32968E-02 -0.23215E-03 2470 0.287E-02 0.292E-01
RMM: 9 -0.161039724434E+04 -0.46865E-02 -0.22189E-03 2606 0.240E-02 0.356E-01
RMM: 10 -0.161039179138E+04 0.54530E-02 -0.18948E-03 2632 0.227E-02 0.245E-01
RMM: 11 -0.161039082033E+04 0.97105E-03 -0.90483E-04 2506 0.187E-02 0.166E-01
RMM: 12 -0.161039034329E+04 0.47704E-03 -0.33430E-04 2435 0.123E-02 0.672E-02
RMM: 13 -0.161039029574E+04 0.47554E-04 -0.92904E-05 2283 0.637E-03 0.375E-02
RMM: 14 -0.161039028077E+04 0.14970E-04 -0.35644E-05 1660 0.346E-03 0.222E-02
RMM: 15 -0.161039027816E+04 0.26061E-05 -0.13526E-05 1379 0.223E-03
2162 T= 1580. E= -.14734832E+04 F= -.16103903E+04 E0= -.16103816E+04 EK= 0.58599E+02 SP= 0.78E+02 SK= 0.41E-01
Information: wavefunction orthogonal band 1209 0.8983
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160981808000E+04 0.57220E+00 -0.14608E+00 2420 0.861E-01 0.621E-01
RMM: 2 -0.160986475423E+04 -0.46674E-01 -0.39429E-01 2925 0.323E-01 0.572E-01
RMM: 3 -0.161052660575E+04 -0.66185E+00 -0.84332E-02 2602 0.154E-01 0.482E+00
RMM: 4 -0.161006279150E+04 0.46381E+00 -0.43415E-02 2467 0.121E-01 0.211E+00
RMM: 5 -0.160998463159E+04 0.78160E-01 -0.23670E-02 2540 0.855E-02 0.258E+00
RMM: 6 -0.160986653817E+04 0.11809E+00 -0.15290E-02 2531 0.696E-02 0.538E-01
RMM: 7 -0.160986794055E+04 -0.14024E-02 -0.64946E-03 2546 0.458E-02 0.458E-01
RMM: 8 -0.160987047310E+04 -0.25326E-02 -0.43617E-03 2559 0.324E-02 0.508E-01
RMM: 9 -0.160986109056E+04 0.93825E-02 -0.22688E-03 2502 0.276E-02 0.287E-01
RMM: 10 -0.160986025804E+04 0.83253E-03 -0.13603E-03 2520 0.219E-02 0.196E-01
RMM: 11 -0.160985981762E+04 0.44042E-03 -0.80221E-04 2484 0.181E-02 0.143E-01
RMM: 12 -0.160985958130E+04 0.23631E-03 -0.33026E-04 2422 0.124E-02 0.937E-02
RMM: 13 -0.160985946569E+04 0.11561E-03 -0.11288E-04 2301 0.720E-03 0.471E-02
RMM: 14 -0.160985944834E+04 0.17352E-04 -0.43543E-05 1748 0.401E-03 0.302E-02
RMM: 15 -0.160985944397E+04 0.43710E-05 -0.16940E-05 1425 0.261E-03
2163 T= 1555. E= -.14734766E+04 F= -.16098594E+04 E0= -.16098482E+04 EK= 0.57685E+02 SP= 0.79E+02 SK= 0.58E-01
Information: wavefunction orthogonal band 1202 0.8959
Information: wavefunction orthogonal band 1207 0.8995
Information: wavefunction orthogonal band 1210 0.8933
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160900710279E+04 0.85235E+00 -0.14609E+00 2421 0.866E-01 0.593E-01
RMM: 2 -0.160906653794E+04 -0.59435E-01 -0.36781E-01 2907 0.323E-01 0.878E-01
RMM: 3 -0.160934705501E+04 -0.28052E+00 -0.64008E-02 2647 0.138E-01 0.348E+00
RMM: 4 -0.160924093936E+04 0.10612E+00 -0.38268E-02 2495 0.110E-01 0.226E+00
RMM: 5 -0.160912843619E+04 0.11250E+00 -0.18007E-02 2496 0.775E-02 0.157E+00
RMM: 6 -0.160905422430E+04 0.74212E-01 -0.97735E-03 2515 0.554E-02 0.584E-01
RMM: 7 -0.160905328649E+04 0.93781E-03 -0.53250E-03 2540 0.404E-02 0.441E-01
RMM: 8 -0.160905461499E+04 -0.13285E-02 -0.41401E-03 2585 0.326E-02 0.571E-01
RMM: 9 -0.160904595090E+04 0.86641E-02 -0.20474E-03 2504 0.271E-02 0.209E-01
RMM: 10 -0.160904633149E+04 -0.38059E-03 -0.12729E-03 2503 0.225E-02 0.250E-01
RMM: 11 -0.160904574875E+04 0.58274E-03 -0.92434E-04 2513 0.190E-02 0.152E-01
RMM: 12 -0.160904529496E+04 0.45379E-03 -0.33401E-04 2418 0.125E-02 0.625E-02
RMM: 13 -0.160904520274E+04 0.92219E-04 -0.94997E-05 2304 0.635E-03 0.343E-02
RMM: 14 -0.160904519371E+04 0.90285E-05 -0.37064E-05 1690 0.350E-03
2164 T= 1522. E= -.14734489E+04 F= -.16090452E+04 E0= -.16090296E+04 EK= 0.56464E+02 SP= 0.79E+02 SK= 0.69E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160824966545E+04 0.79554E+00 -0.15042E+00 2420 0.885E-01 0.617E-01
RMM: 2 -0.160842899447E+04 -0.17933E+00 -0.37248E-01 2879 0.329E-01 0.240E+00
RMM: 3 -0.160832900858E+04 0.99986E-01 -0.58954E-02 2655 0.136E-01 0.139E+00
RMM: 4 -0.160834833614E+04 -0.19328E-01 -0.32214E-02 2596 0.954E-02 0.118E+00
RMM: 5 -0.160832541559E+04 0.22921E-01 -0.13035E-02 2471 0.658E-02 0.121E+00
RMM: 6 -0.160830912589E+04 0.16290E-01 -0.69747E-03 2556 0.424E-02 0.795E-01
RMM: 7 -0.160828839775E+04 0.20728E-01 -0.39321E-03 2510 0.362E-02 0.323E-01
RMM: 8 -0.160830300000E+04 -0.14602E-01 -0.48901E-03 2685 0.354E-02 0.623E-01
RMM: 9 -0.160829172204E+04 0.11278E-01 -0.36836E-03 2668 0.297E-02 0.372E-01
RMM: 10 -0.160828723879E+04 0.44833E-02 -0.18251E-03 2534 0.265E-02 0.201E-01
RMM: 11 -0.160828706562E+04 0.17317E-03 -0.76234E-04 2465 0.177E-02 0.166E-01
RMM: 12 -0.160828662926E+04 0.43636E-03 -0.29499E-04 2379 0.113E-02 0.699E-02
RMM: 13 -0.160828654456E+04 0.84706E-04 -0.85140E-05 2281 0.623E-03 0.294E-02
RMM: 14 -0.160828654194E+04 0.26129E-05 -0.34262E-05 1670 0.332E-03
2165 T= 1491. E= -.14734111E+04 F= -.16082865E+04 E0= -.16082674E+04 EK= 0.55297E+02 SP= 0.80E+02 SK= 0.70E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160800862792E+04 0.27792E+00 -0.14558E+00 2420 0.864E-01 0.592E-01
RMM: 2 -0.160827328336E+04 -0.26466E+00 -0.38692E-01 2883 0.326E-01 0.290E+00
RMM: 3 -0.160807646487E+04 0.19682E+00 -0.59090E-02 2604 0.138E-01 0.125E+00
RMM: 4 -0.160815237127E+04 -0.75906E-01 -0.42611E-02 2621 0.103E-01 0.126E+00
RMM: 5 -0.160813093033E+04 0.21441E-01 -0.18266E-02 2477 0.742E-02 0.150E+00
RMM: 6 -0.160805833602E+04 0.72594E-01 -0.76121E-03 2515 0.472E-02 0.785E-01
RMM: 7 -0.160805141722E+04 0.69188E-02 -0.50706E-03 2547 0.394E-02 0.430E-01
RMM: 8 -0.160805775340E+04 -0.63362E-02 -0.43478E-03 2621 0.324E-02 0.545E-01
RMM: 9 -0.160804814894E+04 0.96045E-02 -0.30717E-03 2594 0.311E-02 0.312E-01
RMM: 10 -0.160804710842E+04 0.10405E-02 -0.15315E-03 2494 0.255E-02 0.179E-01
RMM: 11 -0.160804671192E+04 0.39650E-03 -0.68529E-04 2444 0.172E-02 0.140E-01
RMM: 12 -0.160804645617E+04 0.25575E-03 -0.26083E-04 2394 0.110E-02 0.690E-02
RMM: 13 -0.160804637037E+04 0.85803E-04 -0.80538E-05 2262 0.598E-03 0.338E-02
RMM: 14 -0.160804636032E+04 0.10049E-04 -0.32262E-05 1662 0.337E-03 0.218E-02
RMM: 15 -0.160804635825E+04 0.20660E-05 -0.14644E-05 1392 0.232E-03
2166 T= 1473. E= -.14733979E+04 F= -.16080464E+04 E0= -.16080261E+04 EK= 0.54640E+02 SP= 0.80E+02 SK= 0.65E-01
Information: wavefunction orthogonal band 1207 0.8827
Information: wavefunction orthogonal band 1209 0.8831
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160841956808E+04 -0.37321E+00 -0.12968E+00 2420 0.811E-01 0.579E-01
RMM: 2 -0.160859164539E+04 -0.17208E+00 -0.36129E-01 2902 0.310E-01 0.216E+00
RMM: 3 -0.160850901839E+04 0.82627E-01 -0.52212E-02 2626 0.129E-01 0.159E+00
RMM: 4 -0.160857766206E+04 -0.68644E-01 -0.44177E-02 2571 0.105E-01 0.195E+00
RMM: 5 -0.160847293696E+04 0.10473E+00 -0.17500E-02 2467 0.805E-02 0.842E-01
RMM: 6 -0.160851780649E+04 -0.44870E-01 -0.91239E-03 2540 0.493E-02 0.134E+00
RMM: 7 -0.160846430419E+04 0.53502E-01 -0.54914E-03 2532 0.384E-02 0.445E-01
RMM: 8 -0.160846445365E+04 -0.14946E-03 -0.42376E-03 2604 0.328E-02 0.464E-01
RMM: 9 -0.160845663945E+04 0.78142E-02 -0.22599E-03 2510 0.285E-02 0.257E-01
RMM: 10 -0.160845651063E+04 0.12883E-03 -0.14452E-03 2529 0.234E-02 0.183E-01
RMM: 11 -0.160845617268E+04 0.33794E-03 -0.73967E-04 2477 0.170E-02 0.146E-01
RMM: 12 -0.160845564965E+04 0.52303E-03 -0.29212E-04 2408 0.111E-02 0.676E-02
RMM: 13 -0.160845556071E+04 0.88943E-04 -0.85653E-05 2268 0.629E-03 0.402E-02
RMM: 14 -0.160845554082E+04 0.19886E-04 -0.29245E-05 1626 0.331E-03 0.216E-02
RMM: 15 -0.160845553678E+04 0.40386E-05 -0.12961E-05 1379 0.221E-03
2167 T= 1473. E= -.14734159E+04 F= -.16084555E+04 E0= -.16084355E+04 EK= 0.54628E+02 SP= 0.80E+02 SK= 0.58E-01
Information: wavefunction orthogonal band 1210 0.8842
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160916890725E+04 -0.71337E+00 -0.12934E+00 2420 0.813E-01 0.586E-01
RMM: 2 -0.160927626835E+04 -0.10736E+00 -0.34366E-01 2907 0.307E-01 0.173E+00
RMM: 3 -0.160929416588E+04 -0.17898E-01 -0.52828E-02 2627 0.129E-01 0.193E+00
RMM: 4 -0.160958269689E+04 -0.28853E+00 -0.47199E-02 2510 0.115E-01 0.426E+00
RMM: 5 -0.160932353384E+04 0.25916E+00 -0.29386E-02 2525 0.935E-02 0.134E+00
RMM: 6 -0.160921395812E+04 0.10958E+00 -0.10008E-02 2495 0.618E-02 0.496E-01
RMM: 7 -0.160921522685E+04 -0.12687E-02 -0.74006E-03 2584 0.429E-02 0.474E-01
RMM: 8 -0.160921045481E+04 0.47720E-02 -0.43633E-03 2542 0.338E-02 0.449E-01
RMM: 9 -0.160920450390E+04 0.59509E-02 -0.20733E-03 2490 0.278E-02 0.238E-01
RMM: 10 -0.160920414648E+04 0.35742E-03 -0.11258E-03 2477 0.218E-02 0.171E-01
RMM: 11 -0.160920413448E+04 0.12001E-04 -0.70761E-04 2479 0.169E-02 0.150E-01
RMM: 12 -0.160920374191E+04 0.39257E-03 -0.32123E-04 2444 0.117E-02 0.815E-02
RMM: 13 -0.160920359304E+04 0.14887E-03 -0.97552E-05 2293 0.670E-03 0.406E-02
RMM: 14 -0.160920358004E+04 0.13000E-04 -0.34646E-05 1656 0.353E-03 0.272E-02
RMM: 15 -0.160920357130E+04 0.87410E-05 -0.11650E-05 1376 0.213E-03
2168 T= 1482. E= -.14734368E+04 F= -.16092036E+04 E0= -.16091841E+04 EK= 0.54975E+02 SP= 0.81E+02 SK= 0.52E-01
Information: wavefunction orthogonal band 1208 0.8746
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160991295600E+04 -0.70938E+00 -0.12743E+00 2420 0.810E-01 0.603E-01
RMM: 2 -0.160998831681E+04 -0.75361E-01 -0.31600E-01 2887 0.302E-01 0.143E+00
RMM: 3 -0.161009114848E+04 -0.10283E+00 -0.53471E-02 2614 0.129E-01 0.243E+00
RMM: 4 -0.161024963890E+04 -0.15849E+00 -0.33833E-02 2552 0.991E-02 0.327E+00
RMM: 5 -0.160996803526E+04 0.28160E+00 -0.17402E-02 2494 0.762E-02 0.895E-01
RMM: 6 -0.160996060414E+04 0.74311E-02 -0.84475E-03 2515 0.540E-02 0.551E-01
RMM: 7 -0.160994873383E+04 0.11870E-01 -0.39312E-03 2504 0.351E-02 0.393E-01
RMM: 8 -0.160996385232E+04 -0.15118E-01 -0.46959E-03 2652 0.332E-02 0.653E-01
RMM: 9 -0.160994535119E+04 0.18501E-01 -0.28067E-03 2592 0.287E-02 0.194E-01
RMM: 10 -0.160994553608E+04 -0.18489E-03 -0.13533E-03 2514 0.221E-02 0.185E-01
RMM: 11 -0.160994523085E+04 0.30523E-03 -0.66012E-04 2465 0.164E-02 0.122E-01
RMM: 12 -0.160994490554E+04 0.32531E-03 -0.25455E-04 2385 0.106E-02 0.621E-02
RMM: 13 -0.160994483609E+04 0.69448E-04 -0.79815E-05 2226 0.580E-03 0.401E-02
RMM: 14 -0.160994480292E+04 0.33176E-04 -0.30788E-05 1630 0.317E-03 0.228E-02
RMM: 15 -0.160994480006E+04 0.28623E-05 -0.10371E-05 1374 0.202E-03
2169 T= 1492. E= -.14734445E+04 F= -.16099448E+04 E0= -.16099265E+04 EK= 0.55343E+02 SP= 0.81E+02 SK= 0.49E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161049922005E+04 -0.55442E+00 -0.12431E+00 2420 0.792E-01 0.593E-01
RMM: 2 -0.161055272986E+04 -0.53510E-01 -0.31950E-01 2904 0.299E-01 0.103E+00
RMM: 3 -0.161079984180E+04 -0.24711E+00 -0.56156E-02 2618 0.131E-01 0.331E+00
RMM: 4 -0.161058283926E+04 0.21700E+00 -0.29195E-02 2559 0.931E-02 0.124E+00
RMM: 5 -0.161055123312E+04 0.31606E-01 -0.10813E-02 2472 0.631E-02 0.103E+00
RMM: 6 -0.161060466676E+04 -0.53434E-01 -0.87113E-03 2584 0.450E-02 0.125E+00
RMM: 7 -0.161053521121E+04 0.69456E-01 -0.55613E-03 2566 0.400E-02 0.361E-01
RMM: 8 -0.161053686390E+04 -0.16527E-02 -0.26067E-03 2497 0.304E-02 0.320E-01
RMM: 9 -0.161053591778E+04 0.94612E-03 -0.19088E-03 2553 0.224E-02 0.315E-01
RMM: 10 -0.161053215296E+04 0.37648E-02 -0.10804E-03 2501 0.200E-02 0.162E-01
RMM: 11 -0.161053231356E+04 -0.16059E-03 -0.73141E-04 2527 0.163E-02 0.140E-01
RMM: 12 -0.161053184272E+04 0.47083E-03 -0.30559E-04 2426 0.113E-02 0.677E-02
RMM: 13 -0.161053175586E+04 0.86858E-04 -0.88378E-05 2267 0.640E-03 0.416E-02
RMM: 14 -0.161053173807E+04 0.17792E-04 -0.30203E-05 1625 0.329E-03 0.329E-02
RMM: 15 -0.161053172546E+04 0.12611E-04 -0.11669E-05 1377 0.218E-03 0.156E-02
RMM: 16 -0.161053172374E+04 0.17153E-05 -0.52890E-06 1318 0.145E-03
2170 T= 1498. E= -.14734534E+04 F= -.16105317E+04 E0= -.16105162E+04 EK= 0.55561E+02 SP= 0.81E+02 SK= 0.47E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161085021784E+04 -0.31849E+00 -0.12497E+00 2420 0.780E-01 0.564E-01
RMM: 2 -0.161089990476E+04 -0.49687E-01 -0.34202E-01 2921 0.300E-01 0.916E-01
RMM: 3 -0.161115556429E+04 -0.25566E+00 -0.55274E-02 2598 0.131E-01 0.330E+00
RMM: 4 -0.161090899558E+04 0.24657E+00 -0.21824E-02 2488 0.903E-02 0.110E+00
RMM: 5 -0.161098207244E+04 -0.73077E-01 -0.13136E-02 2528 0.645E-02 0.181E+00
RMM: 6 -0.161089959242E+04 0.82480E-01 -0.69827E-03 2489 0.478E-02 0.499E-01
RMM: 7 -0.161088893002E+04 0.10662E-01 -0.32950E-03 2515 0.332E-02 0.360E-01
RMM: 8 -0.161089265666E+04 -0.37266E-02 -0.25642E-03 2566 0.271E-02 0.362E-01
RMM: 9 -0.161088790226E+04 0.47544E-02 -0.18554E-03 2584 0.218E-02 0.275E-01
RMM: 10 -0.161088628780E+04 0.16145E-02 -0.11075E-03 2525 0.200E-02 0.193E-01
RMM: 11 -0.161088599582E+04 0.29198E-03 -0.69775E-04 2519 0.162E-02 0.136E-01
RMM: 12 -0.161088566605E+04 0.32977E-03 -0.28801E-04 2431 0.113E-02 0.668E-02
RMM: 13 -0.161088559435E+04 0.71693E-04 -0.86909E-05 2276 0.639E-03 0.354E-02
RMM: 14 -0.161088557950E+04 0.14854E-04 -0.27863E-05 1618 0.331E-03 0.225E-02
RMM: 15 -0.161088557636E+04 0.31367E-05 -0.10790E-05 1374 0.205E-03
2171 T= 1497. E= -.14734560E+04 F= -.16108856E+04 E0= -.16108748E+04 EK= 0.55554E+02 SP= 0.82E+02 SK= 0.47E-01
Information: wavefunction orthogonal band 1209 0.8890
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161094358634E+04 -0.58007E-01 -0.12186E+00 2421 0.765E-01 0.560E-01
RMM: 2 -0.161097953123E+04 -0.35945E-01 -0.33674E-01 2939 0.294E-01 0.502E-01
RMM: 3 -0.161162489868E+04 -0.64537E+00 -0.68237E-02 2572 0.142E-01 0.500E+00
RMM: 4 -0.161098664651E+04 0.63825E+00 -0.28214E-02 2446 0.105E-01 0.691E-01
RMM: 5 -0.161101567264E+04 -0.29026E-01 -0.12939E-02 2582 0.658E-02 0.821E-01
RMM: 6 -0.161099982745E+04 0.15845E-01 -0.52840E-03 2520 0.379E-02 0.104E+00
RMM: 7 -0.161098307754E+04 0.16750E-01 -0.44404E-03 2558 0.365E-02 0.426E-01
RMM: 8 -0.161098486413E+04 -0.17866E-02 -0.25180E-03 2524 0.288E-02 0.399E-01
RMM: 9 -0.161098095039E+04 0.39137E-02 -0.15590E-03 2534 0.211E-02 0.243E-01
RMM: 10 -0.161097964035E+04 0.13100E-02 -0.11135E-03 2531 0.195E-02 0.192E-01
RMM: 11 -0.161097897921E+04 0.66114E-03 -0.67341E-04 2505 0.163E-02 0.124E-01
RMM: 12 -0.161097872315E+04 0.25606E-03 -0.25028E-04 2365 0.110E-02 0.557E-02
RMM: 13 -0.161097868741E+04 0.35740E-04 -0.69270E-05 2177 0.557E-03 0.303E-02
RMM: 14 -0.161097867624E+04 0.11174E-04 -0.24507E-05 1568 0.299E-03 0.211E-02
RMM: 15 -0.161097867088E+04 0.53598E-05 -0.91618E-06 1371 0.185E-03
2172 T= 1490. E= -.14734536E+04 F= -.16109787E+04 E0= -.16109732E+04 EK= 0.55294E+02 SP= 0.82E+02 SK= 0.45E-01
Information: wavefunction orthogonal band 1210 0.8784
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161079399143E+04 0.18468E+00 -0.11801E+00 2422 0.754E-01 0.555E-01
RMM: 2 -0.161085774082E+04 -0.63749E-01 -0.33879E-01 2939 0.292E-01 0.979E-01
RMM: 3 -0.161098893504E+04 -0.13119E+00 -0.51903E-02 2598 0.126E-01 0.234E+00
RMM: 4 -0.161099482608E+04 -0.58910E-02 -0.30909E-02 2540 0.948E-02 0.193E+00
RMM: 5 -0.161089844409E+04 0.96382E-01 -0.13109E-02 2538 0.643E-02 0.181E+00
RMM: 6 -0.161083540412E+04 0.63040E-01 -0.83605E-03 2515 0.516E-02 0.482E-01
RMM: 7 -0.161083248916E+04 0.29150E-02 -0.50585E-03 2566 0.383E-02 0.317E-01
RMM: 8 -0.161084051920E+04 -0.80300E-02 -0.35272E-03 2587 0.294E-02 0.474E-01
RMM: 9 -0.161082967568E+04 0.10844E-01 -0.17284E-03 2520 0.231E-02 0.176E-01
RMM: 10 -0.161082972304E+04 -0.47363E-04 -0.10300E-03 2520 0.196E-02 0.166E-01
RMM: 11 -0.161082947991E+04 0.24313E-03 -0.51540E-04 2470 0.148E-02 0.107E-01
RMM: 12 -0.161082924998E+04 0.22993E-03 -0.20481E-04 2343 0.936E-03 0.593E-02
RMM: 13 -0.161082916300E+04 0.86989E-04 -0.60549E-05 2101 0.530E-03 0.253E-02
RMM: 14 -0.161082915730E+04 0.56993E-05 -0.21360E-05 1525 0.275E-03
2173 T= 1477. E= -.14734477E+04 F= -.16108292E+04 E0= -.16108274E+04 EK= 0.54805E+02 SP= 0.83E+02 SK= 0.42E-01
Information: wavefunction orthogonal band 1207 0.8801
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161043736855E+04 0.39179E+00 -0.11578E+00 2421 0.746E-01 0.545E-01
RMM: 2 -0.161050668575E+04 -0.69317E-01 -0.33917E-01 2931 0.292E-01 0.125E+00
RMM: 3 -0.161057880975E+04 -0.72124E-01 -0.49561E-02 2578 0.126E-01 0.199E+00
RMM: 4 -0.161054927661E+04 0.29533E-01 -0.22724E-02 2549 0.853E-02 0.180E+00
RMM: 5 -0.161053396787E+04 0.15309E-01 -0.10507E-02 2513 0.579E-02 0.137E+00
RMM: 6 -0.161048207857E+04 0.51889E-01 -0.65578E-03 2560 0.442E-02 0.489E-01
RMM: 7 -0.161047587609E+04 0.62025E-02 -0.29060E-03 2469 0.334E-02 0.347E-01
RMM: 8 -0.161048268948E+04 -0.68134E-02 -0.33955E-03 2635 0.293E-02 0.459E-01
RMM: 9 -0.161047341507E+04 0.92744E-02 -0.19719E-03 2569 0.243E-02 0.192E-01
RMM: 10 -0.161047298928E+04 0.42579E-03 -0.88243E-04 2477 0.190E-02 0.140E-01
RMM: 11 -0.161047281717E+04 0.17210E-03 -0.46888E-04 2449 0.141E-02 0.111E-01
RMM: 12 -0.161047262623E+04 0.19095E-03 -0.16342E-04 2309 0.898E-03 0.456E-02
RMM: 13 -0.161047260619E+04 0.20037E-04 -0.47402E-05 1821 0.440E-03 0.293E-02
RMM: 14 -0.161047259801E+04 0.81785E-05 -0.15407E-05 1415 0.244E-03
2174 T= 1459. E= -.14734449E+04 F= -.16104726E+04 E0= -.16104722E+04 EK= 0.54131E+02 SP= 0.83E+02 SK= 0.35E-01
Information: wavefunction orthogonal band 1208 0.8983
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160993222231E+04 0.54038E+00 -0.11793E+00 2421 0.752E-01 0.522E-01
RMM: 2 -0.160996635414E+04 -0.34132E-01 -0.34002E-01 2934 0.293E-01 0.395E-01
RMM: 3 -0.161047894547E+04 -0.51259E+00 -0.65392E-02 2592 0.139E-01 0.393E+00
RMM: 4 -0.161002510812E+04 0.45384E+00 -0.29172E-02 2463 0.101E-01 0.150E+00
RMM: 5 -0.161006647071E+04 -0.41363E-01 -0.17552E-02 2571 0.720E-02 0.184E+00
RMM: 6 -0.160997572228E+04 0.90748E-01 -0.72912E-03 2487 0.485E-02 0.710E-01
RMM: 7 -0.160996918397E+04 0.65383E-02 -0.35836E-03 2487 0.378E-02 0.337E-01
RMM: 8 -0.160997143937E+04 -0.22554E-02 -0.17829E-03 2480 0.253E-02 0.323E-01
RMM: 9 -0.160997007019E+04 0.13692E-02 -0.13971E-03 2552 0.195E-02 0.237E-01
RMM: 10 -0.160996838752E+04 0.16827E-02 -0.10103E-03 2551 0.185E-02 0.174E-01
RMM: 11 -0.160996804277E+04 0.34475E-03 -0.59826E-04 2506 0.156E-02 0.113E-01
RMM: 12 -0.160996786854E+04 0.17423E-03 -0.23561E-04 2383 0.102E-02 0.730E-02
RMM: 13 -0.160996777866E+04 0.89880E-04 -0.73839E-05 2209 0.568E-03 0.320E-02
RMM: 14 -0.160996776462E+04 0.14039E-04 -0.26459E-05 1609 0.312E-03 0.203E-02
RMM: 15 -0.160996776280E+04 0.18198E-05 -0.95778E-06 1374 0.194E-03
2175 T= 1438. E= -.14734319E+04 F= -.16099678E+04 E0= -.16099669E+04 EK= 0.53359E+02 SP= 0.83E+02 SK= 0.25E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160945698796E+04 0.51078E+00 -0.12340E+00 2420 0.762E-01 0.528E-01
RMM: 2 -0.160953400860E+04 -0.77021E-01 -0.35377E-01 2928 0.299E-01 0.102E+00
RMM: 3 -0.160960159734E+04 -0.67589E-01 -0.51730E-02 2634 0.126E-01 0.198E+00
RMM: 4 -0.160966550518E+04 -0.63908E-01 -0.37011E-02 2587 0.991E-02 0.187E+00
RMM: 5 -0.160969860949E+04 -0.33104E-01 -0.21428E-02 2520 0.782E-02 0.308E+00
RMM: 6 -0.160949588685E+04 0.20272E+00 -0.12353E-02 2497 0.658E-02 0.435E-01
RMM: 7 -0.160949570226E+04 0.18459E-03 -0.55177E-03 2551 0.435E-02 0.323E-01
RMM: 8 -0.160949794760E+04 -0.22453E-02 -0.22811E-03 2513 0.270E-02 0.315E-01
RMM: 9 -0.160949587634E+04 0.20713E-02 -0.14537E-03 2506 0.208E-02 0.255E-01
RMM: 10 -0.160949409304E+04 0.17833E-02 -0.10332E-03 2529 0.191E-02 0.184E-01
RMM: 11 -0.160949368741E+04 0.40563E-03 -0.49157E-04 2454 0.147E-02 0.934E-02
RMM: 12 -0.160949363069E+04 0.56711E-04 -0.20285E-04 2354 0.963E-03 0.599E-02
RMM: 13 -0.160949356657E+04 0.64125E-04 -0.73103E-05 2193 0.554E-03 0.354E-02
RMM: 14 -0.160949354818E+04 0.18389E-04 -0.29512E-05 1633 0.320E-03 0.247E-02
RMM: 15 -0.160949353415E+04 0.14027E-04 -0.12022E-05 1373 0.215E-03 0.122E-02
RMM: 16 -0.160949353310E+04 0.10578E-05 -0.52577E-06 1347 0.141E-03
2176 T= 1420. E= -.14734142E+04 F= -.16094935E+04 E0= -.16094922E+04 EK= 0.52679E+02 SP= 0.83E+02 SK= 0.14E-01
Information: wavefunction orthogonal band 1200 0.8994
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160923021442E+04 0.26332E+00 -0.11924E+00 2420 0.750E-01 0.514E-01
RMM: 2 -0.160929591930E+04 -0.65705E-01 -0.34583E-01 2934 0.294E-01 0.845E-01
RMM: 3 -0.160941602484E+04 -0.12011E+00 -0.51976E-02 2616 0.126E-01 0.225E+00
RMM: 4 -0.160937987133E+04 0.36154E-01 -0.32856E-02 2536 0.976E-02 0.167E+00
RMM: 5 -0.160952644427E+04 -0.14657E+00 -0.22960E-02 2546 0.797E-02 0.339E+00
RMM: 6 -0.160927229635E+04 0.25415E+00 -0.12631E-02 2499 0.654E-02 0.543E-01
RMM: 7 -0.160927064486E+04 0.16515E-02 -0.57421E-03 2547 0.445E-02 0.323E-01
RMM: 8 -0.160927493035E+04 -0.42855E-02 -0.36621E-03 2540 0.306E-02 0.519E-01
RMM: 9 -0.160926616248E+04 0.87679E-02 -0.15658E-03 2476 0.246E-02 0.193E-01
RMM: 10 -0.160926605760E+04 0.10488E-03 -0.91266E-04 2485 0.190E-02 0.154E-01
RMM: 11 -0.160926600741E+04 0.50185E-04 -0.51768E-04 2466 0.149E-02 0.116E-01
RMM: 12 -0.160926582564E+04 0.18177E-03 -0.24342E-04 2414 0.103E-02 0.635E-02
RMM: 13 -0.160926574258E+04 0.83057E-04 -0.86979E-05 2260 0.615E-03 0.364E-02
RMM: 14 -0.160926572067E+04 0.21917E-04 -0.34747E-05 1657 0.357E-03 0.213E-02
RMM: 15 -0.160926571536E+04 0.53086E-05 -0.12156E-05 1372 0.216E-03
2177 T= 1410. E= -.14734079E+04 F= -.16092657E+04 E0= -.16092647E+04 EK= 0.52306E+02 SP= 0.84E+02 SK= 0.52E-02
Information: wavefunction orthogonal band 1204 0.8963
Information: wavefunction orthogonal band 1206 0.8794
Information: wavefunction orthogonal band 1210 0.8930
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160930872677E+04 -0.43006E-01 -0.11119E+00 2422 0.733E-01 0.513E-01
RMM: 2 -0.160935205893E+04 -0.43332E-01 -0.31881E-01 2939 0.285E-01 0.737E-01
RMM: 3 -0.160957458408E+04 -0.22253E+00 -0.51253E-02 2576 0.126E-01 0.302E+00
RMM: 4 -0.160948380066E+04 0.90783E-01 -0.22802E-02 2483 0.899E-02 0.226E+00
RMM: 5 -0.160935323698E+04 0.13056E+00 -0.87712E-03 2505 0.566E-02 0.633E-01
RMM: 6 -0.160934871468E+04 0.45223E-02 -0.56993E-03 2541 0.423E-02 0.433E-01
RMM: 7 -0.160934867899E+04 0.35695E-04 -0.31417E-03 2527 0.300E-02 0.372E-01
RMM: 8 -0.160935077056E+04 -0.20916E-02 -0.28450E-03 2630 0.261E-02 0.465E-01
RMM: 9 -0.160934323661E+04 0.75340E-02 -0.16246E-03 2559 0.220E-02 0.223E-01
RMM: 10 -0.160934252154E+04 0.71507E-03 -0.10581E-03 2553 0.191E-02 0.156E-01
RMM: 11 -0.160934230561E+04 0.21593E-03 -0.52714E-04 2469 0.147E-02 0.117E-01
RMM: 12 -0.160934204453E+04 0.26109E-03 -0.19099E-04 2328 0.939E-03 0.601E-02
RMM: 13 -0.160934199224E+04 0.52287E-04 -0.56381E-05 2023 0.501E-03 0.311E-02
RMM: 14 -0.160934198311E+04 0.91309E-05 -0.20317E-05 1499 0.276E-03
2178 T= 1410. E= -.14734178E+04 F= -.16093420E+04 E0= -.16093424E+04 EK= 0.52299E+02 SP= 0.84E+02 SK= 0.49E-03
Information: wavefunction orthogonal band 1203 0.8962
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160950861953E+04 -0.16663E+00 -0.11108E+00 2421 0.744E-01 0.531E-01
RMM: 2 -0.160958601502E+04 -0.77395E-01 -0.30690E-01 2916 0.286E-01 0.137E+00
RMM: 3 -0.160962735086E+04 -0.41336E-01 -0.46500E-02 2622 0.121E-01 0.186E+00
RMM: 4 -0.160967816774E+04 -0.50817E-01 -0.27908E-02 2507 0.945E-02 0.279E+00
RMM: 5 -0.160960161880E+04 0.76549E-01 -0.14309E-02 2497 0.691E-02 0.110E+00
RMM: 6 -0.160955335331E+04 0.48265E-01 -0.68062E-03 2537 0.469E-02 0.531E-01
RMM: 7 -0.160954169502E+04 0.11658E-01 -0.31698E-03 2471 0.341E-02 0.311E-01
RMM: 8 -0.160954817389E+04 -0.64789E-02 -0.28912E-03 2589 0.274E-02 0.440E-01
RMM: 9 -0.160954184391E+04 0.63300E-02 -0.19465E-03 2579 0.233E-02 0.245E-01
RMM: 10 -0.160954048300E+04 0.13609E-02 -0.97882E-04 2500 0.193E-02 0.149E-01
RMM: 11 -0.160954037571E+04 0.10728E-03 -0.49526E-04 2458 0.147E-02 0.105E-01
RMM: 12 -0.160954018395E+04 0.19177E-03 -0.20186E-04 2353 0.946E-03 0.525E-02
RMM: 13 -0.160954015583E+04 0.28116E-04 -0.64715E-05 2123 0.523E-03 0.401E-02
RMM: 14 -0.160954011791E+04 0.37922E-04 -0.26282E-05 1592 0.302E-03 0.217E-02
RMM: 15 -0.160954011234E+04 0.55671E-05 -0.90211E-06 1368 0.186E-03
2179 T= 1415. E= -.14734326E+04 F= -.16095401E+04 E0= -.16095421E+04 EK= 0.52487E+02 SP= 0.84E+02 SK= 0.69E-03
Information: wavefunction orthogonal band 1210 0.8934
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160960085823E+04 -0.60740E-01 -0.11369E+00 2420 0.760E-01 0.534E-01
RMM: 2 -0.160968754021E+04 -0.86682E-01 -0.29818E-01 2899 0.288E-01 0.143E+00
RMM: 3 -0.160970009786E+04 -0.12558E-01 -0.47200E-02 2649 0.121E-01 0.172E+00
RMM: 4 -0.160984877662E+04 -0.14868E+00 -0.31949E-02 2611 0.897E-02 0.196E+00
RMM: 5 -0.160969125642E+04 0.15752E+00 -0.14287E-02 2492 0.659E-02 0.176E+00
RMM: 6 -0.160963543155E+04 0.55825E-01 -0.93503E-03 2535 0.546E-02 0.482E-01
RMM: 7 -0.160963295514E+04 0.24764E-02 -0.37394E-03 2500 0.367E-02 0.305E-01
RMM: 8 -0.160963794976E+04 -0.49946E-02 -0.27994E-03 2551 0.276E-02 0.411E-01
RMM: 9 -0.160963390335E+04 0.40464E-02 -0.19207E-03 2565 0.233E-02 0.277E-01
RMM: 10 -0.160963153224E+04 0.23711E-02 -0.10855E-03 2511 0.198E-02 0.160E-01
RMM: 11 -0.160963130522E+04 0.22702E-03 -0.52975E-04 2453 0.151E-02 0.931E-02
RMM: 12 -0.160963116092E+04 0.14430E-03 -0.20903E-04 2361 0.960E-03 0.686E-02
RMM: 13 -0.160963109095E+04 0.69973E-04 -0.66609E-05 2187 0.543E-03 0.331E-02
RMM: 14 -0.160963107579E+04 0.15155E-04 -0.28086E-05 1611 0.307E-03 0.231E-02
RMM: 15 -0.160963107100E+04 0.47958E-05 -0.10195E-05 1371 0.201E-03
2180 T= 1419. E= -.14734450E+04 F= -.16096311E+04 E0= -.16096342E+04 EK= 0.52644E+02 SP= 0.84E+02 SK= 0.52E-02
Information: wavefunction orthogonal band 1209 0.8855
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160942729446E+04 0.20378E+00 -0.11381E+00 2420 0.755E-01 0.545E-01
RMM: 2 -0.160949074832E+04 -0.63454E-01 -0.30250E-01 2908 0.289E-01 0.111E+00
RMM: 3 -0.160958071573E+04 -0.89967E-01 -0.49081E-02 2645 0.123E-01 0.224E+00
RMM: 4 -0.160963453306E+04 -0.53817E-01 -0.30924E-02 2526 0.956E-02 0.258E+00
RMM: 5 -0.160951410117E+04 0.12043E+00 -0.13913E-02 2494 0.682E-02 0.106E+00
RMM: 6 -0.160946296956E+04 0.51132E-01 -0.73441E-03 2534 0.481E-02 0.402E-01
RMM: 7 -0.160946222992E+04 0.73964E-03 -0.37877E-03 2508 0.348E-02 0.334E-01
RMM: 8 -0.160946761672E+04 -0.53868E-02 -0.27113E-03 2562 0.274E-02 0.494E-01
RMM: 9 -0.160945979004E+04 0.78267E-02 -0.15015E-03 2537 0.208E-02 0.204E-01
RMM: 10 -0.160945879351E+04 0.99654E-03 -0.87667E-04 2500 0.186E-02 0.147E-01
RMM: 11 -0.160945863588E+04 0.15763E-03 -0.46169E-04 2455 0.142E-02 0.103E-01
RMM: 12 -0.160945852490E+04 0.11098E-03 -0.19027E-04 2326 0.938E-03 0.542E-02
RMM: 13 -0.160945848567E+04 0.39228E-04 -0.62320E-05 2085 0.510E-03 0.310E-02
RMM: 14 -0.160945847433E+04 0.11337E-04 -0.27447E-05 1606 0.292E-03 0.192E-02
RMM: 15 -0.160945846872E+04 0.56127E-05 -0.88421E-06 1369 0.179E-03
2181 T= 1418. E= -.14734567E+04 F= -.16094585E+04 E0= -.16094619E+04 EK= 0.52607E+02 SP= 0.83E+02 SK= 0.14E-01
Information: wavefunction orthogonal band 1205 0.8855
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160888961746E+04 0.56886E+00 -0.11217E+00 2420 0.749E-01 0.540E-01
RMM: 2 -0.160892577984E+04 -0.36162E-01 -0.29928E-01 2923 0.287E-01 0.573E-01
RMM: 3 -0.160936378004E+04 -0.43800E+00 -0.60919E-02 2623 0.133E-01 0.409E+00
RMM: 4 -0.160895633214E+04 0.40745E+00 -0.24892E-02 2453 0.971E-02 0.115E+00
RMM: 5 -0.160897480334E+04 -0.18471E-01 -0.11388E-02 2552 0.608E-02 0.137E+00
RMM: 6 -0.160892864441E+04 0.46159E-01 -0.66227E-03 2513 0.441E-02 0.460E-01
RMM: 7 -0.160892273235E+04 0.59121E-02 -0.28737E-03 2470 0.332E-02 0.294E-01
RMM: 8 -0.160892166139E+04 0.10710E-02 -0.12038E-03 2443 0.219E-02 0.219E-01
RMM: 9 -0.160892179475E+04 -0.13336E-03 -0.81696E-04 2478 0.177E-02 0.192E-01
RMM: 10 -0.160892649314E+04 -0.46984E-02 -0.13019E-03 2736 0.175E-02 0.327E-01
RMM: 11 -0.160892150497E+04 0.49882E-02 -0.96786E-04 2709 0.153E-02 0.144E-01
RMM: 12 -0.160892098504E+04 0.51993E-03 -0.25242E-04 2363 0.103E-02 0.526E-02
RMM: 13 -0.160892093640E+04 0.48638E-04 -0.67888E-05 2094 0.530E-03 0.278E-02
RMM: 14 -0.160892092829E+04 0.81158E-05 -0.29288E-05 1607 0.298E-03
2182 T= 1409. E= -.14734575E+04 F= -.16089209E+04 E0= -.16089239E+04 EK= 0.52287E+02 SP= 0.83E+02 SK= 0.27E-01
Information: wavefunction orthogonal band 1210 0.8674
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160801832010E+04 0.90262E+00 -0.11446E+00 2420 0.762E-01 0.534E-01
RMM: 2 -0.160807975971E+04 -0.61440E-01 -0.30218E-01 2919 0.291E-01 0.117E+00
RMM: 3 -0.160817836469E+04 -0.98605E-01 -0.49135E-02 2649 0.122E-01 0.224E+00
RMM: 4 -0.160811848508E+04 0.59880E-01 -0.19570E-02 2494 0.839E-02 0.169E+00
RMM: 5 -0.160809050488E+04 0.27980E-01 -0.10653E-02 2517 0.574E-02 0.119E+00
RMM: 6 -0.160805128406E+04 0.39221E-01 -0.47986E-03 2465 0.443E-02 0.270E-01
RMM: 7 -0.160806278621E+04 -0.11502E-01 -0.37637E-03 2561 0.316E-02 0.536E-01
RMM: 8 -0.160805205035E+04 0.10736E-01 -0.24606E-03 2562 0.261E-02 0.272E-01
RMM: 9 -0.160805694731E+04 -0.48970E-02 -0.21334E-03 2635 0.232E-02 0.330E-01
RMM: 10 -0.160805064519E+04 0.63021E-02 -0.12965E-03 2585 0.190E-02 0.185E-01
RMM: 11 -0.160805023167E+04 0.41352E-03 -0.58986E-04 2485 0.154E-02 0.122E-01
RMM: 12 -0.160805000391E+04 0.22776E-03 -0.19822E-04 2329 0.963E-03 0.521E-02
RMM: 13 -0.160804995548E+04 0.48430E-04 -0.59601E-05 2033 0.494E-03 0.275E-02
RMM: 14 -0.160804994259E+04 0.12893E-04 -0.20896E-05 1516 0.281E-03 0.196E-02
RMM: 15 -0.160804993903E+04 0.35575E-05 -0.84591E-06 1367 0.182E-03
2183 T= 1394. E= -.14734488E+04 F= -.16080499E+04 E0= -.16080518E+04 EK= 0.51719E+02 SP= 0.83E+02 SK= 0.48E-01
Information: wavefunction orthogonal band 1209 0.8829
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160696860538E+04 0.10813E+01 -0.11705E+00 2420 0.768E-01 0.520E-01
RMM: 2 -0.160702610048E+04 -0.57495E-01 -0.30745E-01 2910 0.293E-01 0.102E+00
RMM: 3 -0.160713579553E+04 -0.10970E+00 -0.49661E-02 2666 0.122E-01 0.232E+00
RMM: 4 -0.160707980961E+04 0.55986E-01 -0.22998E-02 2498 0.886E-02 0.167E+00
RMM: 5 -0.160704770765E+04 0.32102E-01 -0.10629E-02 2501 0.589E-02 0.123E+00
RMM: 6 -0.160700705028E+04 0.40657E-01 -0.59384E-03 2502 0.440E-02 0.431E-01
RMM: 7 -0.160700263961E+04 0.44107E-02 -0.26993E-03 2471 0.317E-02 0.337E-01
RMM: 8 -0.160700262006E+04 0.19549E-04 -0.16239E-03 2488 0.241E-02 0.257E-01
RMM: 9 -0.160701012205E+04 -0.75020E-02 -0.24130E-03 2731 0.237E-02 0.424E-01
RMM: 10 -0.160700202345E+04 0.80986E-02 -0.18640E-03 2706 0.212E-02 0.190E-01
RMM: 11 -0.160700118981E+04 0.83364E-03 -0.71380E-04 2490 0.168E-02 0.121E-01
RMM: 12 -0.160700093458E+04 0.25523E-03 -0.23741E-04 2363 0.103E-02 0.682E-02
RMM: 13 -0.160700086199E+04 0.72594E-04 -0.67137E-05 2142 0.542E-03 0.284E-02
RMM: 14 -0.160700085550E+04 0.64848E-05 -0.23979E-05 1559 0.299E-03
2184 T= 1377. E= -.14734214E+04 F= -.16070009E+04 E0= -.16070018E+04 EK= 0.51077E+02 SP= 0.82E+02 SK= 0.80E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160605815065E+04 0.94271E+00 -0.12101E+00 2420 0.774E-01 0.570E-01
RMM: 2 -0.160619525388E+04 -0.13710E+00 -0.32590E-01 2910 0.299E-01 0.195E+00
RMM: 3 -0.160615458004E+04 0.40674E-01 -0.51824E-02 2604 0.128E-01 0.165E+00
RMM: 4 -0.160653202779E+04 -0.37745E+00 -0.46047E-02 2528 0.110E-01 0.405E+00
RMM: 5 -0.160612150444E+04 0.41052E+00 -0.22572E-02 2501 0.858E-02 0.721E-01
RMM: 6 -0.160609895870E+04 0.22546E-01 -0.89547E-03 2523 0.551E-02 0.473E-01
RMM: 7 -0.160609450455E+04 0.44542E-02 -0.48316E-03 2511 0.381E-02 0.382E-01
RMM: 8 -0.160609713930E+04 -0.26348E-02 -0.26260E-03 2506 0.300E-02 0.347E-01
RMM: 9 -0.160609588901E+04 0.12503E-02 -0.19829E-03 2581 0.221E-02 0.328E-01
RMM: 10 -0.160609195876E+04 0.39303E-02 -0.13552E-03 2554 0.215E-02 0.163E-01
RMM: 11 -0.160609157915E+04 0.37961E-03 -0.61493E-04 2463 0.160E-02 0.116E-01
RMM: 12 -0.160609144149E+04 0.13766E-03 -0.23485E-04 2382 0.104E-02 0.685E-02
RMM: 13 -0.160609134260E+04 0.98891E-04 -0.75770E-05 2223 0.558E-03 0.359E-02
RMM: 14 -0.160609133006E+04 0.12542E-04 -0.29153E-05 1633 0.335E-03 0.307E-02
RMM: 15 -0.160609131531E+04 0.14752E-04 -0.12675E-05 1376 0.222E-03 0.164E-02
RMM: 16 -0.160609131229E+04 0.30137E-05 -0.60837E-06 1357 0.153E-03
2185 T= 1366. E= -.14733896E+04 F= -.16060913E+04 E0= -.16060932E+04 EK= 0.50679E+02 SP= 0.82E+02 SK= 0.12E+00
Information: wavefunction orthogonal band 1209 0.8990
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160571161127E+04 0.37970E+00 -0.12641E+00 2420 0.781E-01 0.554E-01
RMM: 2 -0.160589721429E+04 -0.18560E+00 -0.34923E-01 2913 0.303E-01 0.226E+00
RMM: 3 -0.160579012708E+04 0.10709E+00 -0.53928E-02 2599 0.131E-01 0.140E+00
RMM: 4 -0.160586909865E+04 -0.78972E-01 -0.32666E-02 2605 0.934E-02 0.135E+00
RMM: 5 -0.160584961328E+04 0.19485E-01 -0.16061E-02 2494 0.667E-02 0.203E+00
RMM: 6 -0.160575050681E+04 0.99106E-01 -0.85300E-03 2511 0.531E-02 0.492E-01
RMM: 7 -0.160575114815E+04 -0.64134E-03 -0.46021E-03 2522 0.392E-02 0.410E-01
RMM: 8 -0.160575569495E+04 -0.45468E-02 -0.39185E-03 2600 0.313E-02 0.456E-01
RMM: 9 -0.160574763619E+04 0.80588E-02 -0.23343E-03 2564 0.268E-02 0.208E-01
RMM: 10 -0.160574681944E+04 0.81675E-03 -0.11399E-03 2503 0.202E-02 0.148E-01
RMM: 11 -0.160574655906E+04 0.26038E-03 -0.51760E-04 2446 0.152E-02 0.963E-02
RMM: 12 -0.160574643186E+04 0.12720E-03 -0.18591E-04 2409 0.874E-03 0.577E-02
RMM: 13 -0.160574633472E+04 0.97146E-04 -0.60866E-05 2064 0.491E-03 0.316E-02
RMM: 14 -0.160574631298E+04 0.21737E-04 -0.26719E-05 1621 0.315E-03 0.205E-02
RMM: 15 -0.160574630964E+04 0.33381E-05 -0.11849E-05 1373 0.216E-03
2186 T= 1373. E= -.14733687E+04 F= -.16057463E+04 E0= -.16057523E+04 EK= 0.50945E+02 SP= 0.81E+02 SK= 0.18E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160628525529E+04 -0.53894E+00 -0.12897E+00 2420 0.782E-01 0.576E-01
RMM: 2 -0.160671259275E+04 -0.42734E+00 -0.39919E-01 2913 0.308E-01 0.363E+00
RMM: 3 -0.160634385266E+04 0.36874E+00 -0.66833E-02 2539 0.147E-01 0.105E+00
RMM: 4 -0.160641644997E+04 -0.72597E-01 -0.37298E-02 2611 0.102E-01 0.137E+00
RMM: 5 -0.160640695420E+04 0.94958E-02 -0.15825E-02 2480 0.680E-02 0.163E+00
RMM: 6 -0.160632884851E+04 0.78106E-01 -0.66993E-03 2500 0.462E-02 0.620E-01
RMM: 7 -0.160633087018E+04 -0.20217E-02 -0.45332E-03 2542 0.383E-02 0.483E-01
RMM: 8 -0.160633123571E+04 -0.36553E-03 -0.41974E-03 2626 0.325E-02 0.443E-01
RMM: 9 -0.160632523122E+04 0.60045E-02 -0.23113E-03 2563 0.268E-02 0.234E-01
RMM: 10 -0.160632381700E+04 0.14142E-02 -0.11243E-03 2481 0.211E-02 0.134E-01
RMM: 11 -0.160632362916E+04 0.18784E-03 -0.45526E-04 2420 0.142E-02 0.804E-02
RMM: 12 -0.160632351115E+04 0.11801E-03 -0.13707E-04 2322 0.814E-03 0.418E-02
RMM: 13 -0.160632349658E+04 0.14567E-04 -0.54344E-05 1929 0.434E-03 0.291E-02
RMM: 14 -0.160632348507E+04 0.11505E-04 -0.23758E-05 1569 0.290E-03 0.203E-02
RMM: 15 -0.160632347905E+04 0.60214E-05 -0.10934E-05 1372 0.202E-03
2187 T= 1408. E= -.14733802E+04 F= -.16063235E+04 E0= -.16063371E+04 EK= 0.52219E+02 SP= 0.80E+02 SK= 0.24E+00
Information: wavefunction orthogonal band 1202 0.8637
Information: wavefunction orthogonal band 1203 0.8778
Information: wavefunction orthogonal band 1208 0.8810
Information: wavefunction orthogonal band 1210 0.8955
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160767863281E+04 -0.13551E+01 -0.11691E+00 2421 0.757E-01 0.583E-01
RMM: 2 -0.160785940908E+04 -0.18078E+00 -0.34097E-01 2916 0.288E-01 0.238E+00
RMM: 3 -0.160776332907E+04 0.96080E-01 -0.55029E-02 2563 0.133E-01 0.140E+00
RMM: 4 -0.160803034440E+04 -0.26702E+00 -0.41328E-02 2545 0.105E-01 0.363E+00
RMM: 5 -0.160774621233E+04 0.28413E+00 -0.22097E-02 2504 0.829E-02 0.812E-01
RMM: 6 -0.160772969630E+04 0.16516E-01 -0.88664E-03 2555 0.535E-02 0.554E-01
RMM: 7 -0.160771436145E+04 0.15335E-01 -0.42922E-03 2500 0.369E-02 0.304E-01
RMM: 8 -0.160771328618E+04 0.10753E-02 -0.16349E-03 2440 0.255E-02 0.205E-01
RMM: 9 -0.160771360628E+04 -0.32010E-03 -0.11788E-03 2506 0.210E-02 0.194E-01
RMM: 10 -0.160771704953E+04 -0.34433E-02 -0.14089E-03 2671 0.183E-02 0.264E-01
RMM: 11 -0.160771303336E+04 0.40162E-02 -0.79188E-04 2577 0.149E-02 0.124E-01
RMM: 12 -0.160771278181E+04 0.25155E-03 -0.24227E-04 2353 0.998E-03 0.618E-02
RMM: 13 -0.160771274557E+04 0.36245E-04 -0.81609E-05 2208 0.577E-03 0.383E-02
RMM: 14 -0.160771273850E+04 0.70662E-05 -0.35340E-05 1658 0.334E-03
2188 T= 1465. E= -.14734366E+04 F= -.16077127E+04 E0= -.16077358E+04 EK= 0.54364E+02 SP= 0.80E+02 SK= 0.27E+00
Information: wavefunction orthogonal band 1209 0.8878
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160919185880E+04 -0.14791E+01 -0.11744E+00 2420 0.768E-01 0.639E-01
RMM: 2 -0.160924277378E+04 -0.50915E-01 -0.32949E-01 2921 0.287E-01 0.962E-01
RMM: 3 -0.160960610420E+04 -0.36333E+00 -0.64698E-02 2562 0.141E-01 0.378E+00
RMM: 4 -0.160928964570E+04 0.31646E+00 -0.32527E-02 2546 0.985E-02 0.102E+00
RMM: 5 -0.160923658582E+04 0.53060E-01 -0.10168E-02 2488 0.621E-02 0.570E-01
RMM: 6 -0.160926173605E+04 -0.25150E-01 -0.64153E-03 2575 0.393E-02 0.119E+00
RMM: 7 -0.160923086222E+04 0.30874E-01 -0.52181E-03 2577 0.389E-02 0.401E-01
RMM: 8 -0.160923447112E+04 -0.36089E-02 -0.35238E-03 2598 0.300E-02 0.436E-01
RMM: 9 -0.160922627399E+04 0.81971E-02 -0.17947E-03 2530 0.240E-02 0.209E-01
RMM: 10 -0.160922599993E+04 0.27407E-03 -0.98912E-04 2485 0.199E-02 0.156E-01
RMM: 11 -0.160922588106E+04 0.11886E-03 -0.49810E-04 2445 0.152E-02 0.134E-01
RMM: 12 -0.160922570493E+04 0.17614E-03 -0.22433E-04 2344 0.102E-02 0.751E-02
RMM: 13 -0.160922563557E+04 0.69355E-04 -0.78275E-05 2253 0.590E-03 0.424E-02
RMM: 14 -0.160922561816E+04 0.17410E-04 -0.29116E-05 1634 0.337E-03 0.264E-02
RMM: 15 -0.160922561226E+04 0.59040E-05 -0.12928E-05 1373 0.223E-03
2189 T= 1528. E= -.14734986E+04 F= -.16092256E+04 E0= -.16092565E+04 EK= 0.56692E+02 SP= 0.79E+02 SK= 0.27E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161001566762E+04 -0.79005E+00 -0.13438E+00 2420 0.823E-01 0.699E-01
RMM: 2 -0.161014568495E+04 -0.13002E+00 -0.36872E-01 2892 0.308E-01 0.165E+00
RMM: 3 -0.161023616919E+04 -0.90484E-01 -0.66954E-02 2589 0.143E-01 0.264E+00
RMM: 4 -0.161021212528E+04 0.24044E-01 -0.51172E-02 2521 0.120E-01 0.173E+00
RMM: 5 -0.161016285683E+04 0.49268E-01 -0.21654E-02 2483 0.847E-02 0.184E+00
RMM: 6 -0.161006120783E+04 0.10165E+00 -0.82538E-03 2478 0.527E-02 0.709E-01
RMM: 7 -0.161005736257E+04 0.38453E-02 -0.59450E-03 2531 0.440E-02 0.377E-01
RMM: 8 -0.161006335934E+04 -0.59968E-02 -0.40735E-03 2593 0.316E-02 0.460E-01
RMM: 9 -0.161005488956E+04 0.84698E-02 -0.24058E-03 2551 0.264E-02 0.245E-01
RMM: 10 -0.161005428273E+04 0.60683E-03 -0.12722E-03 2485 0.227E-02 0.214E-01
RMM: 11 -0.161005383932E+04 0.44341E-03 -0.64946E-04 2450 0.174E-02 0.133E-01
RMM: 12 -0.161005360466E+04 0.23466E-03 -0.26106E-04 2384 0.110E-02 0.748E-02
RMM: 13 -0.161005356104E+04 0.43615E-04 -0.93235E-05 2302 0.638E-03 0.449E-02
RMM: 14 -0.161005354229E+04 0.18754E-04 -0.41902E-05 1757 0.376E-03 0.261E-02
RMM: 15 -0.161005353314E+04 0.91490E-05 -0.22476E-05 1522 0.273E-03
2190 T= 1573. E= -.14735363E+04 F= -.16100535E+04 E0= -.16100877E+04 EK= 0.58364E+02 SP= 0.78E+02 SK= 0.24E+00
Information: wavefunction orthogonal band 1209 0.8943
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160969389360E+04 0.35965E+00 -0.14965E+00 2420 0.861E-01 0.681E-01
RMM: 2 -0.160980923935E+04 -0.11535E+00 -0.40557E-01 2897 0.326E-01 0.151E+00
RMM: 3 -0.160994142232E+04 -0.13218E+00 -0.71753E-02 2609 0.147E-01 0.280E+00
RMM: 4 -0.160984974740E+04 0.91675E-01 -0.42042E-02 2492 0.116E-01 0.184E+00
RMM: 5 -0.160975546957E+04 0.94278E-01 -0.15053E-02 2456 0.782E-02 0.958E-01
RMM: 6 -0.160976668874E+04 -0.11219E-01 -0.80430E-03 2618 0.445E-02 0.922E-01
RMM: 7 -0.160974145750E+04 0.25231E-01 -0.50799E-03 2514 0.398E-02 0.416E-01
RMM: 8 -0.160974497576E+04 -0.35183E-02 -0.29685E-03 2528 0.300E-02 0.436E-01
RMM: 9 -0.160973906962E+04 0.59061E-02 -0.23235E-03 2570 0.255E-02 0.308E-01
RMM: 10 -0.160973744137E+04 0.16283E-02 -0.13036E-03 2507 0.227E-02 0.222E-01
RMM: 11 -0.160973700600E+04 0.43536E-03 -0.74400E-04 2483 0.178E-02 0.154E-01
RMM: 12 -0.160973667805E+04 0.32795E-03 -0.30941E-04 2414 0.119E-02 0.794E-02
RMM: 13 -0.160973658639E+04 0.91661E-04 -0.10684E-04 2296 0.677E-03 0.432E-02
RMM: 14 -0.160973655884E+04 0.27551E-04 -0.43188E-05 1786 0.397E-03 0.251E-02
RMM: 15 -0.160973655011E+04 0.87288E-05 -0.24052E-05 1549 0.274E-03
2191 T= 1587. E= -.14735316E+04 F= -.16097366E+04 E0= -.16097688E+04 EK= 0.58880E+02 SP= 0.77E+02 SK= 0.20E+00
Information: wavefunction orthogonal band 1202 0.8774
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160838138096E+04 0.13552E+01 -0.16380E+00 2420 0.895E-01 0.648E-01
RMM: 2 -0.160855358057E+04 -0.17220E+00 -0.44162E-01 2914 0.345E-01 0.215E+00
RMM: 3 -0.160851326870E+04 0.40312E-01 -0.70363E-02 2614 0.148E-01 0.184E+00
RMM: 4 -0.160861532396E+04 -0.10206E+00 -0.37551E-02 2617 0.101E-01 0.176E+00
RMM: 5 -0.160847539444E+04 0.13993E+00 -0.16202E-02 2496 0.702E-02 0.163E+00
RMM: 6 -0.160843476070E+04 0.40634E-01 -0.10255E-02 2520 0.568E-02 0.506E-01
RMM: 7 -0.160843013839E+04 0.46223E-02 -0.42123E-03 2492 0.387E-02 0.371E-01
RMM: 8 -0.160843627741E+04 -0.61390E-02 -0.34003E-03 2572 0.314E-02 0.439E-01
RMM: 9 -0.160843364554E+04 0.26319E-02 -0.34264E-03 2671 0.286E-02 0.346E-01
RMM: 10 -0.160842943110E+04 0.42144E-02 -0.20329E-03 2582 0.254E-02 0.210E-01
RMM: 11 -0.160842843679E+04 0.99431E-03 -0.72962E-04 2450 0.179E-02 0.133E-01
RMM: 12 -0.160842820729E+04 0.22951E-03 -0.23784E-04 2367 0.107E-02 0.565E-02
RMM: 13 -0.160842817371E+04 0.33575E-04 -0.74092E-05 2176 0.561E-03 0.365E-02
RMM: 14 -0.160842816815E+04 0.55646E-05 -0.30602E-05 1679 0.332E-03
2192 T= 1573. E= -.14734804E+04 F= -.16084282E+04 E0= -.16084553E+04 EK= 0.58367E+02 SP= 0.76E+02 SK= 0.17E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160681454376E+04 0.16136E+01 -0.17671E+00 2420 0.935E-01 0.621E-01
RMM: 2 -0.160687055617E+04 -0.56012E-01 -0.48072E-01 2941 0.354E-01 0.627E-01
RMM: 3 -0.160700507101E+04 -0.13451E+00 -0.85711E-02 2610 0.160E-01 0.166E+00
RMM: 4 -0.160723923489E+04 -0.23416E+00 -0.44257E-02 2507 0.113E-01 0.395E+00
RMM: 5 -0.160687310321E+04 0.36613E+00 -0.20514E-02 2482 0.863E-02 0.585E-01
RMM: 6 -0.160696012047E+04 -0.87017E-01 -0.11784E-02 2602 0.568E-02 0.184E+00
RMM: 7 -0.160686954172E+04 0.90579E-01 -0.71816E-03 2513 0.461E-02 0.458E-01
RMM: 8 -0.160688055658E+04 -0.11015E-01 -0.56160E-03 2609 0.383E-02 0.574E-01
RMM: 9 -0.160686592264E+04 0.14634E-01 -0.28521E-03 2540 0.297E-02 0.227E-01
RMM: 10 -0.160686553194E+04 0.39070E-03 -0.15523E-03 2520 0.240E-02 0.193E-01
RMM: 11 -0.160686539374E+04 0.13820E-03 -0.85363E-04 2484 0.185E-02 0.167E-01
RMM: 12 -0.160686492374E+04 0.47000E-03 -0.38377E-04 2457 0.128E-02 0.947E-02
RMM: 13 -0.160686471598E+04 0.20777E-03 -0.12425E-04 2309 0.756E-03 0.423E-02
RMM: 14 -0.160686470339E+04 0.12588E-04 -0.41500E-05 1746 0.404E-03 0.283E-02
RMM: 15 -0.160686469682E+04 0.65661E-05 -0.17047E-05 1459 0.248E-03
2193 T= 1551. E= -.14734152E+04 F= -.16068647E+04 E0= -.16068866E+04 EK= 0.57536E+02 SP= 0.76E+02 SK= 0.14E+00
Information: wavefunction orthogonal band 1208 0.8748
Information: wavefunction orthogonal band 1209 0.8969
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160592048818E+04 0.94422E+00 -0.17307E+00 2420 0.929E-01 0.658E-01
RMM: 2 -0.160642151991E+04 -0.50103E+00 -0.51660E-01 2915 0.355E-01 0.367E+00
RMM: 3 -0.160601198362E+04 0.40954E+00 -0.81937E-02 2563 0.162E-01 0.150E+00
RMM: 4 -0.160612369619E+04 -0.11171E+00 -0.61270E-02 2608 0.124E-01 0.161E+00
RMM: 5 -0.160632280301E+04 -0.19911E+00 -0.38964E-02 2539 0.100E-01 0.340E+00
RMM: 6 -0.160597747197E+04 0.34533E+00 -0.16815E-02 2496 0.753E-02 0.636E-01
RMM: 7 -0.160597796314E+04 -0.49117E-03 -0.88908E-03 2529 0.533E-02 0.474E-01
RMM: 8 -0.160598580052E+04 -0.78374E-02 -0.63266E-03 2575 0.396E-02 0.609E-01
RMM: 9 -0.160597152242E+04 0.14278E-01 -0.30526E-03 2502 0.329E-02 0.217E-01
RMM: 10 -0.160597145972E+04 0.62699E-04 -0.17601E-03 2505 0.258E-02 0.200E-01
RMM: 11 -0.160597126173E+04 0.19799E-03 -0.81850E-04 2463 0.184E-02 0.141E-01
RMM: 12 -0.160597076251E+04 0.49922E-03 -0.33656E-04 2436 0.116E-02 0.739E-02
RMM: 13 -0.160597064474E+04 0.11777E-03 -0.11190E-04 2321 0.678E-03 0.339E-02
RMM: 14 -0.160597063425E+04 0.10487E-04 -0.47277E-05 1800 0.399E-03 0.224E-02
RMM: 15 -0.160597062949E+04 0.47625E-05 -0.20866E-05 1509 0.269E-03
2194 T= 1544. E= -.14733920E+04 F= -.16059706E+04 E0= -.16059893E+04 EK= 0.57276E+02 SP= 0.75E+02 SK= 0.12E+00
Information: wavefunction orthogonal band 1210 0.8875
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160609531532E+04 -0.12468E+00 -0.14862E+00 2421 0.846E-01 0.607E-01
RMM: 2 -0.160680931447E+04 -0.71400E+00 -0.49101E-01 2917 0.334E-01 0.479E+00
RMM: 3 -0.160615605048E+04 0.65326E+00 -0.85598E-02 2536 0.166E-01 0.966E-01
RMM: 4 -0.160635381663E+04 -0.19777E+00 -0.56488E-02 2625 0.119E-01 0.228E+00
RMM: 5 -0.160629908524E+04 0.54731E-01 -0.28476E-02 2509 0.879E-02 0.208E+00
RMM: 6 -0.160614714268E+04 0.15194E+00 -0.14668E-02 2508 0.681E-02 0.527E-01
RMM: 7 -0.160614404412E+04 0.30986E-02 -0.55973E-03 2547 0.433E-02 0.365E-01
RMM: 8 -0.160615785980E+04 -0.13816E-01 -0.47344E-03 2556 0.356E-02 0.581E-01
RMM: 9 -0.160614429663E+04 0.13563E-01 -0.28350E-03 2539 0.289E-02 0.281E-01
RMM: 10 -0.160614261892E+04 0.16777E-02 -0.13660E-03 2482 0.233E-02 0.183E-01
RMM: 11 -0.160614237695E+04 0.24197E-03 -0.66726E-04 2454 0.166E-02 0.153E-01
RMM: 12 -0.160614207056E+04 0.30639E-03 -0.25855E-04 2339 0.110E-02 0.628E-02
RMM: 13 -0.160614202979E+04 0.40771E-04 -0.90733E-05 2268 0.608E-03 0.325E-02
RMM: 14 -0.160614202044E+04 0.93485E-05 -0.39320E-05 1720 0.357E-03
2195 T= 1563. E= -.14734238E+04 F= -.16061420E+04 E0= -.16061575E+04 EK= 0.57988E+02 SP= 0.75E+02 SK= 0.10E+00
Information: wavefunction orthogonal band 1207 0.8909
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160688564807E+04 -0.74362E+00 -0.14070E+00 2420 0.820E-01 0.615E-01
RMM: 2 -0.160744587517E+04 -0.56023E+00 -0.45825E-01 2924 0.323E-01 0.424E+00
RMM: 3 -0.160694908215E+04 0.49679E+00 -0.76172E-02 2542 0.157E-01 0.105E+00
RMM: 4 -0.160721444574E+04 -0.26536E+00 -0.61005E-02 2623 0.119E-01 0.213E+00
RMM: 5 -0.160710011148E+04 0.11433E+00 -0.31654E-02 2524 0.904E-02 0.271E+00
RMM: 6 -0.160693416848E+04 0.16594E+00 -0.18709E-02 2535 0.772E-02 0.509E-01
RMM: 7 -0.160693738195E+04 -0.32135E-02 -0.71691E-03 2559 0.470E-02 0.453E-01
RMM: 8 -0.160693703886E+04 0.34309E-03 -0.42877E-03 2526 0.336E-02 0.451E-01
RMM: 9 -0.160693052139E+04 0.65175E-02 -0.18716E-03 2463 0.270E-02 0.228E-01
RMM: 10 -0.160693002003E+04 0.50136E-03 -0.11146E-03 2466 0.213E-02 0.177E-01
RMM: 11 -0.160692963671E+04 0.38332E-03 -0.54215E-04 2441 0.153E-02 0.126E-01
RMM: 12 -0.160692943889E+04 0.19781E-03 -0.23004E-04 2367 0.103E-02 0.555E-02
RMM: 13 -0.160692942520E+04 0.13695E-04 -0.86530E-05 2248 0.543E-03 0.415E-02
RMM: 14 -0.160692939482E+04 0.30374E-04 -0.38771E-05 1732 0.350E-03 0.279E-02
RMM: 15 -0.160692938369E+04 0.11136E-04 -0.15870E-05 1415 0.246E-03 0.155E-02
RMM: 16 -0.160692938188E+04 0.18085E-05 -0.79677E-06 1371 0.176E-03
2196 T= 1597. E= -.14734878E+04 F= -.16069294E+04 E0= -.16069381E+04 EK= 0.59232E+02 SP= 0.74E+02 SK= 0.74E-01
Information: wavefunction orthogonal band 1207 0.8981
Information: wavefunction orthogonal band 1209 0.8921
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160745015406E+04 -0.52077E+00 -0.15439E+00 2420 0.864E-01 0.702E-01
RMM: 2 -0.160755672704E+04 -0.10657E+00 -0.44586E-01 2934 0.327E-01 0.131E+00
RMM: 3 -0.160773602762E+04 -0.17930E+00 -0.74751E-02 2561 0.151E-01 0.286E+00
RMM: 4 -0.160771971816E+04 0.16309E-01 -0.45184E-02 2525 0.117E-01 0.224E+00
RMM: 5 -0.160767228849E+04 0.47430E-01 -0.23658E-02 2536 0.828E-02 0.284E+00
RMM: 6 -0.160750264792E+04 0.16964E+00 -0.16898E-02 2536 0.732E-02 0.593E-01
RMM: 7 -0.160750124797E+04 0.13999E-02 -0.61570E-03 2513 0.464E-02 0.404E-01
RMM: 8 -0.160751118705E+04 -0.99391E-02 -0.48071E-03 2566 0.343E-02 0.620E-01
RMM: 9 -0.160749644539E+04 0.14742E-01 -0.26419E-03 2522 0.298E-02 0.259E-01
RMM: 10 -0.160749608668E+04 0.35871E-03 -0.13618E-03 2484 0.235E-02 0.194E-01
RMM: 11 -0.160749605074E+04 0.35944E-04 -0.82111E-04 2481 0.187E-02 0.175E-01
RMM: 12 -0.160749569542E+04 0.35531E-03 -0.38560E-04 2434 0.132E-02 0.993E-02
RMM: 13 -0.160749556482E+04 0.13060E-03 -0.12811E-04 2310 0.776E-03 0.509E-02
RMM: 14 -0.160749554570E+04 0.19125E-04 -0.44582E-05 1757 0.410E-03 0.337E-02
RMM: 15 -0.160749553181E+04 0.13887E-04 -0.20767E-05 1530 0.273E-03 0.192E-02
RMM: 16 -0.160749553040E+04 0.14145E-05 -0.88737E-06 1373 0.190E-03
2197 T= 1623. E= -.14735223E+04 F= -.16074955E+04 E0= -.16074946E+04 EK= 0.60200E+02 SP= 0.74E+02 SK= 0.45E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160729590968E+04 0.19962E+00 -0.16228E+00 2420 0.892E-01 0.752E-01
RMM: 2 -0.160759342429E+04 -0.29751E+00 -0.44822E-01 2892 0.339E-01 0.278E+00
RMM: 3 -0.160743069870E+04 0.16273E+00 -0.78202E-02 2558 0.157E-01 0.203E+00
RMM: 4 -0.160837370708E+04 -0.94301E+00 -0.93617E-02 2558 0.151E-01 0.573E+00
RMM: 5 -0.160749755987E+04 0.87615E+00 -0.57422E-02 2536 0.130E-01 0.196E+00
RMM: 6 -0.160734667933E+04 0.15088E+00 -0.18697E-02 2470 0.859E-02 0.516E-01
RMM: 7 -0.160736499254E+04 -0.18313E-01 -0.11352E-02 2578 0.530E-02 0.701E-01
RMM: 8 -0.160734724698E+04 0.17746E-01 -0.58924E-03 2508 0.410E-02 0.512E-01
RMM: 9 -0.160734252637E+04 0.47206E-02 -0.23376E-03 2455 0.311E-02 0.257E-01
RMM: 10 -0.160734247096E+04 0.55413E-04 -0.14747E-03 2487 0.238E-02 0.216E-01
RMM: 11 -0.160734221514E+04 0.25582E-03 -0.93331E-04 2505 0.190E-02 0.146E-01
RMM: 12 -0.160734171861E+04 0.49654E-03 -0.37046E-04 2421 0.130E-02 0.749E-02
RMM: 13 -0.160734165966E+04 0.58946E-04 -0.12574E-04 2330 0.724E-03 0.419E-02
RMM: 14 -0.160734164071E+04 0.18950E-04 -0.60457E-05 1964 0.428E-03 0.341E-02
RMM: 15 -0.160734163120E+04 0.95118E-05 -0.21333E-05 1534 0.284E-03
2198 T= 1627. E= -.14735194E+04 F= -.16073416E+04 E0= -.16073312E+04 EK= 0.60367E+02 SP= 0.73E+02 SK= 0.20E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160645653335E+04 0.88511E+00 -0.16399E+00 2420 0.896E-01 0.688E-01
RMM: 2 -0.160669458683E+04 -0.23805E+00 -0.43903E-01 2887 0.343E-01 0.244E+00
RMM: 3 -0.160658493213E+04 0.10965E+00 -0.71448E-02 2616 0.149E-01 0.204E+00
RMM: 4 -0.160670018340E+04 -0.11525E+00 -0.60365E-02 2538 0.128E-01 0.204E+00
RMM: 5 -0.160683070411E+04 -0.13052E+00 -0.34406E-02 2531 0.980E-02 0.314E+00
RMM: 6 -0.160650712216E+04 0.32358E+00 -0.13723E-02 2488 0.683E-02 0.596E-01
RMM: 7 -0.160651343856E+04 -0.63164E-02 -0.79325E-03 2570 0.480E-02 0.549E-01
RMM: 8 -0.160650708398E+04 0.63546E-02 -0.46345E-03 2524 0.372E-02 0.424E-01
RMM: 9 -0.160650343043E+04 0.36536E-02 -0.21760E-03 2479 0.289E-02 0.246E-01
RMM: 10 -0.160650301954E+04 0.41089E-03 -0.13890E-03 2490 0.229E-02 0.210E-01
RMM: 11 -0.160650235385E+04 0.66569E-03 -0.68264E-04 2432 0.178E-02 0.113E-01
RMM: 12 -0.160650225114E+04 0.10270E-03 -0.25535E-04 2406 0.108E-02 0.859E-02
RMM: 13 -0.160650214123E+04 0.10991E-03 -0.98112E-05 2301 0.633E-03 0.388E-02
RMM: 14 -0.160650212966E+04 0.11571E-04 -0.44919E-05 1768 0.383E-03 0.280E-02
RMM: 15 -0.160650211742E+04 0.12243E-04 -0.17019E-05 1441 0.254E-03 0.183E-02
RMM: 16 -0.160650211616E+04 0.12620E-05 -0.85575E-06 1370 0.180E-03
2199 T= 1610. E= -.14734959E+04 F= -.16065021E+04 E0= -.16064848E+04 EK= 0.59744E+02 SP= 0.73E+02 SK= 0.59E-02
Information: wavefunction orthogonal band 1208 0.8977
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160535932568E+04 0.11428E+01 -0.17434E+00 2422 0.921E-01 0.628E-01
RMM: 2 -0.160545339431E+04 -0.94069E-01 -0.47681E-01 2907 0.354E-01 0.114E+00
RMM: 3 -0.160562101801E+04 -0.16762E+00 -0.75677E-02 2608 0.153E-01 0.265E+00
RMM: 4 -0.160567332865E+04 -0.52311E-01 -0.51240E-02 2571 0.116E-01 0.239E+00
RMM: 5 -0.160559135231E+04 0.81976E-01 -0.24795E-02 2525 0.861E-02 0.303E+00
RMM: 6 -0.160541302396E+04 0.17833E+00 -0.17013E-02 2525 0.752E-02 0.447E-01
RMM: 7 -0.160542679309E+04 -0.13769E-01 -0.89060E-03 2613 0.468E-02 0.553E-01
RMM: 8 -0.160541439932E+04 0.12394E-01 -0.41452E-03 2491 0.345E-02 0.468E-01
RMM: 9 -0.160541048771E+04 0.39116E-02 -0.20986E-03 2486 0.282E-02 0.261E-01
RMM: 10 -0.160540992024E+04 0.56748E-03 -0.13734E-03 2492 0.236E-02 0.189E-01
RMM: 11 -0.160540982707E+04 0.93169E-04 -0.76834E-04 2465 0.185E-02 0.158E-01
RMM: 12 -0.160540956420E+04 0.26286E-03 -0.35084E-04 2426 0.126E-02 0.955E-02
RMM: 13 -0.160540947032E+04 0.93887E-04 -0.13024E-04 2307 0.769E-03 0.541E-02
RMM: 14 -0.160540944757E+04 0.22744E-04 -0.61337E-05 1955 0.441E-03 0.345E-02
RMM: 15 -0.160540943473E+04 0.12841E-04 -0.21918E-05 1540 0.291E-03 0.215E-02
RMM: 16 -0.160540943105E+04 0.36857E-05 -0.10341E-05 1373 0.207E-03
2200 T= 1584. E= -.14734590E+04 F= -.16054094E+04 E0= -.16053888E+04 EK= 0.58770E+02 SP= 0.73E+02 SK= 0.53E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160454573211E+04 0.86370E+00 -0.18635E+00 2426 0.956E-01 0.696E-01
RMM: 2 -0.160476147903E+04 -0.21575E+00 -0.54365E-01 2913 0.367E-01 0.230E+00
RMM: 3 -0.160471427575E+04 0.47203E-01 -0.80939E-02 2594 0.160E-01 0.214E+00
RMM: 4 -0.160537661822E+04 -0.66234E+00 -0.78664E-02 2617 0.132E-01 0.414E+00
RMM: 5 -0.160471249569E+04 0.66412E+00 -0.41625E-02 2522 0.111E-01 0.237E+00
RMM: 6 -0.160460962424E+04 0.10287E+00 -0.22647E-02 2531 0.862E-02 0.629E-01
RMM: 7 -0.160461236118E+04 -0.27369E-02 -0.89764E-03 2583 0.495E-02 0.437E-01
RMM: 8 -0.160461533504E+04 -0.29739E-02 -0.54375E-03 2534 0.369E-02 0.618E-01
RMM: 9 -0.160460231842E+04 0.13017E-01 -0.30327E-03 2505 0.323E-02 0.259E-01
RMM: 10 -0.160460193613E+04 0.38229E-03 -0.14257E-03 2472 0.242E-02 0.202E-01
RMM: 11 -0.160460206815E+04 -0.13202E-03 -0.77738E-04 2459 0.185E-02 0.185E-01
RMM: 12 -0.160460161462E+04 0.45354E-03 -0.37357E-04 2427 0.131E-02 0.858E-02
RMM: 13 -0.160460153413E+04 0.80486E-04 -0.13859E-04 2313 0.778E-03 0.481E-02
RMM: 14 -0.160460151029E+04 0.23840E-04 -0.62307E-05 1959 0.444E-03 0.297E-02
RMM: 15 -0.160460149707E+04 0.13223E-04 -0.24092E-05 1572 0.284E-03 0.221E-02
RMM: 16 -0.160460149399E+04 0.30740E-05 -0.99844E-06 1375 0.197E-03
2201 T= 1563. E= -.14734427E+04 F= -.16046015E+04 E0= -.16045801E+04 EK= 0.57978E+02 SP= 0.73E+02 SK= 0.31E-03
Information: wavefunction orthogonal band 1207 0.8913
Information: wavefunction orthogonal band 1210 0.8672
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160433363858E+04 0.26786E+00 -0.17410E+00 2420 0.946E-01 0.716E-01
RMM: 2 -0.160454544106E+04 -0.21180E+00 -0.48286E-01 2909 0.351E-01 0.224E+00
RMM: 3 -0.160448759835E+04 0.57843E-01 -0.74195E-02 2577 0.154E-01 0.213E+00
RMM: 4 -0.160525050354E+04 -0.76291E+00 -0.84597E-02 2573 0.141E-01 0.480E+00
RMM: 5 -0.160450229868E+04 0.74820E+00 -0.44620E-02 2520 0.117E-01 0.212E+00
RMM: 6 -0.160439076120E+04 0.11154E+00 -0.20486E-02 2503 0.846E-02 0.555E-01
RMM: 7 -0.160439181725E+04 -0.10561E-02 -0.87193E-03 2573 0.490E-02 0.428E-01
RMM: 8 -0.160440052228E+04 -0.87050E-02 -0.63647E-03 2567 0.388E-02 0.616E-01
RMM: 9 -0.160438446583E+04 0.16056E-01 -0.30220E-03 2504 0.313E-02 0.264E-01
RMM: 10 -0.160438387439E+04 0.59144E-03 -0.16404E-03 2507 0.246E-02 0.218E-01
RMM: 11 -0.160438376525E+04 0.10914E-03 -0.97842E-04 2506 0.197E-02 0.181E-01
RMM: 12 -0.160438332282E+04 0.44243E-03 -0.41367E-04 2442 0.133E-02 0.920E-02
RMM: 13 -0.160438325861E+04 0.64210E-04 -0.14427E-04 2314 0.796E-03 0.544E-02
RMM: 14 -0.160438320957E+04 0.49040E-04 -0.67211E-05 2064 0.471E-03 0.317E-02
RMM: 15 -0.160438318912E+04 0.20447E-04 -0.24052E-05 1589 0.306E-03 0.153E-02
RMM: 16 -0.160438318835E+04 0.77281E-06 -0.10761E-05 1374 0.204E-03
2202 T= 1555. E= -.14734494E+04 F= -.16043832E+04 E0= -.16043621E+04 EK= 0.57693E+02 SP= 0.73E+02 SK= 0.25E-02
Information: wavefunction orthogonal band 1209 0.8934
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160466298892E+04 -0.27980E+00 -0.16685E+00 2420 0.939E-01 0.682E-01
RMM: 2 -0.160485267976E+04 -0.18969E+00 -0.44086E-01 2908 0.342E-01 0.215E+00
RMM: 3 -0.160482682517E+04 0.25855E-01 -0.69518E-02 2609 0.148E-01 0.228E+00
RMM: 4 -0.160494345351E+04 -0.11663E+00 -0.55407E-02 2561 0.121E-01 0.199E+00
RMM: 5 -0.160496208518E+04 -0.18632E-01 -0.31306E-02 2530 0.925E-02 0.299E+00
RMM: 6 -0.160471397877E+04 0.24811E+00 -0.17082E-02 2515 0.738E-02 0.618E-01
RMM: 7 -0.160471958664E+04 -0.56079E-02 -0.79728E-03 2587 0.475E-02 0.512E-01
RMM: 8 -0.160471651374E+04 0.30729E-02 -0.41389E-03 2507 0.336E-02 0.545E-01
RMM: 9 -0.160470959685E+04 0.69169E-02 -0.23495E-03 2492 0.297E-02 0.269E-01
RMM: 10 -0.160470925321E+04 0.34364E-03 -0.15359E-03 2498 0.245E-02 0.221E-01
RMM: 11 -0.160470905838E+04 0.19483E-03 -0.10378E-03 2517 0.198E-02 0.193E-01
RMM: 12 -0.160470842507E+04 0.63331E-03 -0.42317E-04 2447 0.138E-02 0.883E-02
RMM: 13 -0.160470835372E+04 0.71356E-04 -0.15572E-04 2324 0.828E-03 0.553E-02
RMM: 14 -0.160470833109E+04 0.22631E-04 -0.59161E-05 2026 0.490E-03 0.340E-02
RMM: 15 -0.160470831759E+04 0.13492E-04 -0.32335E-05 1646 0.326E-03 0.229E-02
RMM: 16 -0.160470831172E+04 0.58754E-05 -0.13180E-05 1377 0.224E-03
2203 T= 1560. E= -.14734714E+04 F= -.16047083E+04 E0= -.16046873E+04 EK= 0.57883E+02 SP= 0.73E+02 SK= 0.67E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160524568665E+04 -0.53737E+00 -0.17543E+00 2421 0.960E-01 0.730E-01
RMM: 2 -0.160543565656E+04 -0.18997E+00 -0.48218E-01 2903 0.354E-01 0.236E+00
RMM: 3 -0.160542015106E+04 0.15506E-01 -0.74005E-02 2598 0.153E-01 0.224E+00
RMM: 4 -0.160577067913E+04 -0.35053E+00 -0.53216E-02 2587 0.114E-01 0.331E+00
RMM: 5 -0.160533472135E+04 0.43596E+00 -0.28022E-02 2506 0.909E-02 0.129E+00
RMM: 6 -0.160531239355E+04 0.22328E-01 -0.14588E-02 2560 0.651E-02 0.686E-01
RMM: 7 -0.160529771350E+04 0.14680E-01 -0.54726E-03 2492 0.428E-02 0.406E-01
RMM: 8 -0.160531134013E+04 -0.13627E-01 -0.56399E-03 2617 0.378E-02 0.586E-01
RMM: 9 -0.160529822289E+04 0.13117E-01 -0.34310E-03 2576 0.303E-02 0.353E-01
RMM: 10 -0.160529589347E+04 0.23294E-02 -0.17059E-03 2504 0.255E-02 0.246E-01
RMM: 11 -0.160529538022E+04 0.51325E-03 -0.97530E-04 2475 0.202E-02 0.169E-01
RMM: 12 -0.160529505350E+04 0.32672E-03 -0.38160E-04 2428 0.135E-02 0.844E-02
RMM: 13 -0.160529500663E+04 0.46870E-04 -0.13351E-04 2314 0.769E-03 0.622E-02
RMM: 14 -0.160529495940E+04 0.47228E-04 -0.51933E-05 1916 0.461E-03 0.312E-02
RMM: 15 -0.160529495159E+04 0.78111E-05 -0.23038E-05 1568 0.293E-03
2204 T= 1571. E= -.14734922E+04 F= -.16052950E+04 E0= -.16052730E+04 EK= 0.58278E+02 SP= 0.74E+02 SK= 0.14E-01
Information: wavefunction orthogonal band 1208 0.8935
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160583915581E+04 -0.54420E+00 -0.17765E+00 2420 0.966E-01 0.784E-01
RMM: 2 -0.160590312407E+04 -0.63968E-01 -0.46589E-01 2896 0.353E-01 0.875E-01
RMM: 3 -0.160663334938E+04 -0.73023E+00 -0.10633E-01 2531 0.179E-01 0.494E+00
RMM: 4 -0.160602335137E+04 0.61000E+00 -0.47557E-02 2454 0.131E-01 0.162E+00
RMM: 5 -0.160597210520E+04 0.51246E-01 -0.20075E-02 2596 0.785E-02 0.202E+00
RMM: 6 -0.160589916123E+04 0.72944E-01 -0.12835E-02 2499 0.618E-02 0.673E-01
RMM: 7 -0.160589352432E+04 0.56369E-02 -0.63038E-03 2502 0.476E-02 0.456E-01
RMM: 8 -0.160590019011E+04 -0.66658E-02 -0.44538E-03 2581 0.337E-02 0.532E-01
RMM: 9 -0.160589037161E+04 0.98185E-02 -0.28935E-03 2563 0.289E-02 0.308E-01
RMM: 10 -0.160588865909E+04 0.17125E-02 -0.14932E-03 2505 0.238E-02 0.200E-01
RMM: 11 -0.160588863987E+04 0.19223E-04 -0.91422E-04 2495 0.192E-02 0.212E-01
RMM: 12 -0.160588808980E+04 0.55007E-03 -0.45855E-04 2451 0.145E-02 0.877E-02
RMM: 13 -0.160588803966E+04 0.50139E-04 -0.15269E-04 2314 0.831E-03 0.535E-02
RMM: 14 -0.160588799259E+04 0.47078E-04 -0.53679E-05 1966 0.445E-03 0.295E-02
RMM: 15 -0.160588798509E+04 0.74916E-05 -0.24085E-05 1553 0.289E-03
2205 T= 1580. E= -.14735100E+04 F= -.16058880E+04 E0= -.16058645E+04 EK= 0.58614E+02 SP= 0.74E+02 SK= 0.26E-01
Information: wavefunction orthogonal band 1204 0.8981
Information: wavefunction orthogonal band 1209 0.8994
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160618881326E+04 -0.30082E+00 -0.17232E+00 2420 0.961E-01 0.767E-01
RMM: 2 -0.160639973872E+04 -0.21093E+00 -0.42672E-01 2878 0.350E-01 0.225E+00
RMM: 3 -0.160639202971E+04 0.77090E-02 -0.78230E-02 2615 0.155E-01 0.259E+00
RMM: 4 -0.160688314775E+04 -0.49112E+00 -0.79643E-02 2560 0.139E-01 0.371E+00
RMM: 5 -0.160644867034E+04 0.43448E+00 -0.50131E-02 2534 0.118E-01 0.327E+00
RMM: 6 -0.160624037417E+04 0.20830E+00 -0.25707E-02 2522 0.937E-02 0.640E-01
RMM: 7 -0.160623555309E+04 0.48211E-02 -0.93864E-03 2521 0.572E-02 0.413E-01
RMM: 8 -0.160623496752E+04 0.58556E-03 -0.35289E-03 2487 0.352E-02 0.334E-01
RMM: 9 -0.160623791468E+04 -0.29472E-02 -0.25028E-03 2524 0.283E-02 0.387E-01
RMM: 10 -0.160623888626E+04 -0.97158E-03 -0.24263E-03 2638 0.245E-02 0.344E-01
RMM: 11 -0.160623401576E+04 0.48705E-02 -0.12910E-03 2530 0.214E-02 0.216E-01
RMM: 12 -0.160623348300E+04 0.53276E-03 -0.48789E-04 2438 0.148E-02 0.763E-02
RMM: 13 -0.160623340464E+04 0.78363E-04 -0.16301E-04 2330 0.839E-03 0.474E-02
RMM: 14 -0.160623339950E+04 0.51326E-05 -0.67109E-05 2118 0.489E-03
2206 T= 1580. E= -.14735208E+04 F= -.16062334E+04 E0= -.16062077E+04 EK= 0.58630E+02 SP= 0.74E+02 SK= 0.42E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160611823832E+04 0.11517E+00 -0.18005E+00 2421 0.978E-01 0.743E-01
RMM: 2 -0.160617272399E+04 -0.54486E-01 -0.44498E-01 2905 0.353E-01 0.831E-01
RMM: 3 -0.160716766235E+04 -0.99494E+00 -0.10851E-01 2559 0.178E-01 0.621E+00
RMM: 4 -0.160626907058E+04 0.89859E+00 -0.48384E-02 2467 0.132E-01 0.165E+00
RMM: 5 -0.160625154311E+04 0.17527E-01 -0.22525E-02 2549 0.852E-02 0.189E+00
RMM: 6 -0.160618967517E+04 0.61868E-01 -0.14953E-02 2527 0.664E-02 0.762E-01
RMM: 7 -0.160616922197E+04 0.20453E-01 -0.61840E-03 2472 0.470E-02 0.485E-01
RMM: 8 -0.160617850515E+04 -0.92832E-02 -0.44680E-03 2543 0.363E-02 0.534E-01
RMM: 9 -0.160617056628E+04 0.79389E-02 -0.30432E-03 2565 0.283E-02 0.405E-01
RMM: 10 -0.160616665799E+04 0.39083E-02 -0.22117E-03 2581 0.262E-02 0.245E-01
RMM: 11 -0.160616644316E+04 0.21482E-03 -0.14844E-03 2547 0.231E-02 0.261E-01
RMM: 12 -0.160616542729E+04 0.10159E-02 -0.68836E-04 2473 0.175E-02 0.123E-01
RMM: 13 -0.160616516861E+04 0.25869E-03 -0.21659E-04 2350 0.978E-03 0.639E-02
RMM: 14 -0.160616514429E+04 0.24314E-04 -0.80403E-05 2251 0.549E-03 0.424E-02
RMM: 15 -0.160616513108E+04 0.13218E-04 -0.43119E-05 1763 0.378E-03 0.284E-02
RMM: 16 -0.160616512891E+04 0.21638E-05 -0.21114E-05 1506 0.284E-03
2207 T= 1568. E= -.14735131E+04 F= -.16061651E+04 E0= -.16061374E+04 EK= 0.58176E+02 SP= 0.74E+02 SK= 0.60E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160578871291E+04 0.37642E+00 -0.19061E+00 2420 0.982E-01 0.716E-01
RMM: 2 -0.160604458723E+04 -0.25587E+00 -0.51737E-01 2904 0.369E-01 0.282E+00
RMM: 3 -0.160591335757E+04 0.13123E+00 -0.76621E-02 2600 0.158E-01 0.171E+00
RMM: 4 -0.160612128758E+04 -0.20793E+00 -0.59046E-02 2645 0.115E-01 0.202E+00
RMM: 5 -0.160597904980E+04 0.14224E+00 -0.29107E-02 2510 0.889E-02 0.257E+00
RMM: 6 -0.160585251219E+04 0.12654E+00 -0.19657E-02 2552 0.769E-02 0.669E-01
RMM: 7 -0.160584477752E+04 0.77347E-02 -0.75629E-03 2528 0.486E-02 0.373E-01
RMM: 8 -0.160586875364E+04 -0.23976E-01 -0.62789E-03 2588 0.383E-02 0.754E-01
RMM: 9 -0.160584263012E+04 0.26124E-01 -0.42606E-03 2575 0.354E-02 0.354E-01
RMM: 10 -0.160584215581E+04 0.47431E-03 -0.19511E-03 2495 0.277E-02 0.265E-01
RMM: 11 -0.160584156344E+04 0.59237E-03 -0.10134E-03 2477 0.205E-02 0.197E-01
RMM: 12 -0.160584111710E+04 0.44634E-03 -0.40488E-04 2422 0.138E-02 0.814E-02
RMM: 13 -0.160584105861E+04 0.58494E-04 -0.14166E-04 2325 0.767E-03 0.493E-02
RMM: 14 -0.160584104353E+04 0.15072E-04 -0.56318E-05 1991 0.466E-03 0.353E-02
RMM: 15 -0.160584102969E+04 0.13845E-04 -0.26680E-05 1594 0.302E-03 0.274E-02
RMM: 16 -0.160584101882E+04 0.10864E-04 -0.11157E-05 1375 0.210E-03 0.160E-02
RMM: 17 -0.160584101608E+04 0.27483E-05 -0.63051E-06 1365 0.160E-03
2208 T= 1548. E= -.14734891E+04 F= -.16058410E+04 E0= -.16058142E+04 EK= 0.57422E+02 SP= 0.75E+02 SK= 0.77E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160558494954E+04 0.25607E+00 -0.18499E+00 2422 0.955E-01 0.680E-01
RMM: 2 -0.160576936740E+04 -0.18442E+00 -0.52084E-01 2922 0.363E-01 0.202E+00
RMM: 3 -0.160573076181E+04 0.38606E-01 -0.71818E-02 2631 0.151E-01 0.205E+00
RMM: 4 -0.160609323652E+04 -0.36247E+00 -0.66589E-02 2512 0.133E-01 0.416E+00
RMM: 5 -0.160583354532E+04 0.25969E+00 -0.43257E-02 2551 0.110E-01 0.194E+00
RMM: 6 -0.160564346062E+04 0.19008E+00 -0.15918E-02 2477 0.777E-02 0.478E-01
RMM: 7 -0.160564796038E+04 -0.44998E-02 -0.87897E-03 2571 0.487E-02 0.509E-01
RMM: 8 -0.160565489392E+04 -0.69335E-02 -0.63450E-03 2573 0.394E-02 0.616E-01
RMM: 9 -0.160563935625E+04 0.15538E-01 -0.32330E-03 2523 0.325E-02 0.240E-01
RMM: 10 -0.160563896469E+04 0.39156E-03 -0.15410E-03 2468 0.251E-02 0.235E-01
RMM: 11 -0.160563855611E+04 0.40859E-03 -0.79387E-04 2459 0.188E-02 0.174E-01
RMM: 12 -0.160563820854E+04 0.34757E-03 -0.34872E-04 2419 0.127E-02 0.792E-02
RMM: 13 -0.160563813224E+04 0.76297E-04 -0.12361E-04 2310 0.721E-03 0.506E-02
RMM: 14 -0.160563809525E+04 0.36991E-04 -0.52043E-05 1882 0.437E-03 0.220E-02
RMM: 15 -0.160563808893E+04 0.63224E-05 -0.20172E-05 1503 0.270E-03
2209 T= 1529. E= -.14734740E+04 F= -.16056381E+04 E0= -.16056172E+04 EK= 0.56740E+02 SP= 0.75E+02 SK= 0.89E-01
Information: wavefunction orthogonal band 1206 0.8876
Information: wavefunction orthogonal band 1207 0.8839
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160567503717E+04 -0.36942E-01 -0.16620E+00 2420 0.930E-01 0.701E-01
RMM: 2 -0.160585480535E+04 -0.17977E+00 -0.44607E-01 2920 0.342E-01 0.209E+00
RMM: 3 -0.160581174860E+04 0.43057E-01 -0.67069E-02 2609 0.146E-01 0.200E+00
RMM: 4 -0.160654274979E+04 -0.73100E+00 -0.77890E-02 2539 0.137E-01 0.494E+00
RMM: 5 -0.160580484219E+04 0.73791E+00 -0.42890E-02 2533 0.114E-01 0.151E+00
RMM: 6 -0.160572544928E+04 0.79393E-01 -0.15929E-02 2487 0.765E-02 0.476E-01
RMM: 7 -0.160573092339E+04 -0.54741E-02 -0.70826E-03 2544 0.462E-02 0.519E-01
RMM: 8 -0.160573690582E+04 -0.59824E-02 -0.60882E-03 2593 0.376E-02 0.633E-01
RMM: 9 -0.160572140292E+04 0.15503E-01 -0.28170E-03 2497 0.316E-02 0.223E-01
RMM: 10 -0.160572142139E+04 -0.18473E-04 -0.18110E-03 2537 0.251E-02 0.184E-01
RMM: 11 -0.160572127442E+04 0.14698E-03 -0.83107E-04 2472 0.184E-02 0.151E-01
RMM: 12 -0.160572083366E+04 0.44076E-03 -0.31949E-04 2412 0.117E-02 0.957E-02
RMM: 13 -0.160572069111E+04 0.14255E-03 -0.11403E-04 2296 0.719E-03 0.442E-02
RMM: 14 -0.160572067782E+04 0.13287E-04 -0.45635E-05 1783 0.424E-03 0.289E-02
RMM: 15 -0.160572066686E+04 0.10965E-04 -0.22210E-05 1546 0.284E-03 0.182E-02
RMM: 16 -0.160572066380E+04 0.30610E-05 -0.87597E-06 1374 0.184E-03
2210 T= 1518. E= -.14734786E+04 F= -.16057207E+04 E0= -.16057080E+04 EK= 0.56302E+02 SP= 0.76E+02 SK= 0.97E-01
Information: wavefunction orthogonal band 1209 0.8910
Information: wavefunction orthogonal band 1210 0.8983
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160591131223E+04 -0.19065E+00 -0.15818E+00 2420 0.918E-01 0.708E-01
RMM: 2 -0.160597120546E+04 -0.59893E-01 -0.39318E-01 2895 0.328E-01 0.884E-01
RMM: 3 -0.160639578518E+04 -0.42458E+00 -0.82096E-02 2554 0.157E-01 0.373E+00
RMM: 4 -0.160599083699E+04 0.40495E+00 -0.35172E-02 2436 0.115E-01 0.114E+00
RMM: 5 -0.160596698743E+04 0.23850E-01 -0.13641E-02 2555 0.693E-02 0.865E-01
RMM: 6 -0.160602703404E+04 -0.60047E-01 -0.84161E-03 2623 0.433E-02 0.152E+00
RMM: 7 -0.160595571149E+04 0.71323E-01 -0.51953E-03 2512 0.408E-02 0.408E-01
RMM: 8 -0.160596474941E+04 -0.90379E-02 -0.46401E-03 2633 0.342E-02 0.546E-01
RMM: 9 -0.160595376294E+04 0.10986E-01 -0.25279E-03 2557 0.269E-02 0.237E-01
RMM: 10 -0.160595364833E+04 0.11461E-03 -0.17292E-03 2574 0.238E-02 0.242E-01
RMM: 11 -0.160595264162E+04 0.10067E-02 -0.93392E-04 2491 0.197E-02 0.126E-01
RMM: 12 -0.160595238419E+04 0.25743E-03 -0.33718E-04 2417 0.126E-02 0.650E-02
RMM: 13 -0.160595233138E+04 0.52809E-04 -0.87468E-05 2285 0.644E-03 0.349E-02
RMM: 14 -0.160595232743E+04 0.39487E-05 -0.28131E-05 1636 0.329E-03
2211 T= 1509. E= -.14734879E+04 F= -.16059523E+04 E0= -.16059456E+04 EK= 0.55995E+02 SP= 0.76E+02 SK= 0.10E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160610979290E+04 -0.15746E+00 -0.14697E+00 2420 0.884E-01 0.685E-01
RMM: 2 -0.160617716324E+04 -0.67370E-01 -0.36343E-01 2879 0.318E-01 0.130E+00
RMM: 3 -0.160648558506E+04 -0.30842E+00 -0.68535E-02 2536 0.148E-01 0.366E+00
RMM: 4 -0.160650157807E+04 -0.15993E-01 -0.55740E-02 2573 0.121E-01 0.328E+00
RMM: 5 -0.160627308897E+04 0.22849E+00 -0.29375E-02 2521 0.948E-02 0.202E+00
RMM: 6 -0.160616312827E+04 0.10996E+00 -0.16754E-02 2529 0.725E-02 0.612E-01
RMM: 7 -0.160615381691E+04 0.93114E-02 -0.58768E-03 2484 0.457E-02 0.469E-01
RMM: 8 -0.160616103553E+04 -0.72186E-02 -0.54257E-03 2590 0.361E-02 0.545E-01
RMM: 9 -0.160614829107E+04 0.12744E-01 -0.27789E-03 2538 0.285E-02 0.247E-01
RMM: 10 -0.160614759391E+04 0.69716E-03 -0.12505E-03 2466 0.229E-02 0.155E-01
RMM: 11 -0.160614823339E+04 -0.63948E-03 -0.91221E-04 2508 0.181E-02 0.186E-01
RMM: 12 -0.160614745152E+04 0.78187E-03 -0.48073E-04 2485 0.134E-02 0.963E-02
RMM: 13 -0.160614720270E+04 0.24882E-03 -0.16022E-04 2327 0.855E-03 0.454E-02
RMM: 14 -0.160614718874E+04 0.13959E-04 -0.54185E-05 1921 0.448E-03 0.299E-02
RMM: 15 -0.160614718079E+04 0.79477E-05 -0.19887E-05 1508 0.273E-03
2212 T= 1500. E= -.14734870E+04 F= -.16061472E+04 E0= -.16061411E+04 EK= 0.55656E+02 SP= 0.77E+02 SK= 0.10E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160619610729E+04 -0.48919E-01 -0.14516E+00 2420 0.874E-01 0.645E-01
RMM: 2 -0.160637276242E+04 -0.17666E+00 -0.37818E-01 2881 0.320E-01 0.234E+00
RMM: 3 -0.160632199700E+04 0.50765E-01 -0.62301E-02 2590 0.141E-01 0.191E+00
RMM: 4 -0.160660958021E+04 -0.28758E+00 -0.55470E-02 2613 0.114E-01 0.248E+00
RMM: 5 -0.160633901113E+04 0.27057E+00 -0.26721E-02 2527 0.874E-02 0.245E+00
RMM: 6 -0.160624062423E+04 0.98387E-01 -0.19107E-02 2562 0.761E-02 0.630E-01
RMM: 7 -0.160624269296E+04 -0.20687E-02 -0.63277E-03 2550 0.443E-02 0.422E-01
RMM: 8 -0.160624310031E+04 -0.40736E-03 -0.42547E-03 2529 0.338E-02 0.567E-01
RMM: 9 -0.160623488215E+04 0.82182E-02 -0.25101E-03 2504 0.296E-02 0.232E-01
RMM: 10 -0.160623509155E+04 -0.20940E-03 -0.13753E-03 2496 0.222E-02 0.207E-01
RMM: 11 -0.160623491551E+04 0.17604E-03 -0.92024E-04 2506 0.182E-02 0.177E-01
RMM: 12 -0.160623405283E+04 0.86268E-03 -0.38954E-04 2437 0.129E-02 0.728E-02
RMM: 13 -0.160623398771E+04 0.65119E-04 -0.12025E-04 2317 0.751E-03 0.383E-02
RMM: 14 -0.160623398005E+04 0.76645E-05 -0.52393E-05 1859 0.404E-03
2213 T= 1488. E= -.14734844E+04 F= -.16062340E+04 E0= -.16062220E+04 EK= 0.55213E+02 SP= 0.77E+02 SK= 0.10E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160618115797E+04 0.52830E-01 -0.14870E+00 2420 0.873E-01 0.632E-01
RMM: 2 -0.160653222541E+04 -0.35107E+00 -0.42231E-01 2898 0.329E-01 0.339E+00
RMM: 3 -0.160626648691E+04 0.26574E+00 -0.68742E-02 2540 0.150E-01 0.141E+00
RMM: 4 -0.160689152062E+04 -0.62503E+00 -0.71116E-02 2624 0.122E-01 0.372E+00
RMM: 5 -0.160631975401E+04 0.57177E+00 -0.38030E-02 2533 0.104E-01 0.218E+00
RMM: 6 -0.160622658045E+04 0.93174E-01 -0.19428E-02 2530 0.789E-02 0.505E-01
RMM: 7 -0.160622942310E+04 -0.28427E-02 -0.69416E-03 2591 0.444E-02 0.414E-01
RMM: 8 -0.160623586745E+04 -0.64444E-02 -0.47461E-03 2537 0.346E-02 0.582E-01
RMM: 9 -0.160622357687E+04 0.12291E-01 -0.26413E-03 2508 0.300E-02 0.228E-01
RMM: 10 -0.160622353094E+04 0.45936E-04 -0.12951E-03 2473 0.227E-02 0.184E-01
RMM: 11 -0.160622361477E+04 -0.83830E-04 -0.67399E-04 2464 0.165E-02 0.156E-01
RMM: 12 -0.160622298712E+04 0.62764E-03 -0.31313E-04 2439 0.114E-02 0.884E-02
RMM: 13 -0.160622288989E+04 0.97237E-04 -0.11122E-04 2297 0.700E-03 0.484E-02
RMM: 14 -0.160622287345E+04 0.16441E-04 -0.46647E-05 1803 0.414E-03 0.291E-02
RMM: 15 -0.160622286663E+04 0.68105E-05 -0.23320E-05 1558 0.271E-03
2214 T= 1474. E= -.14734817E+04 F= -.16062229E+04 E0= -.16062042E+04 EK= 0.54689E+02 SP= 0.78E+02 SK= 0.95E-01
Information: wavefunction orthogonal band 1210 0.8878
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160605664282E+04 0.16623E+00 -0.14858E+00 2421 0.857E-01 0.639E-01
RMM: 2 -0.160611350315E+04 -0.56860E-01 -0.42126E-01 2929 0.323E-01 0.589E-01
RMM: 3 -0.160663631881E+04 -0.52282E+00 -0.82024E-02 2565 0.153E-01 0.383E+00
RMM: 4 -0.160625562286E+04 0.38070E+00 -0.49257E-02 2470 0.128E-01 0.236E+00
RMM: 5 -0.160637802455E+04 -0.12240E+00 -0.26637E-02 2510 0.940E-02 0.318E+00
RMM: 6 -0.160610486241E+04 0.27316E+00 -0.11223E-02 2480 0.632E-02 0.507E-01
RMM: 7 -0.160610330859E+04 0.15538E-02 -0.58112E-03 2516 0.467E-02 0.426E-01
RMM: 8 -0.160611187347E+04 -0.85649E-02 -0.36384E-03 2545 0.311E-02 0.496E-01
RMM: 9 -0.160610224040E+04 0.96331E-02 -0.23711E-03 2549 0.256E-02 0.283E-01
RMM: 10 -0.160610122227E+04 0.10181E-02 -0.13826E-03 2519 0.229E-02 0.195E-01
RMM: 11 -0.160610141305E+04 -0.19077E-03 -0.92583E-04 2511 0.189E-02 0.181E-01
RMM: 12 -0.160610095912E+04 0.45392E-03 -0.45400E-04 2474 0.135E-02 0.105E-01
RMM: 13 -0.160610071728E+04 0.24184E-03 -0.14172E-04 2310 0.812E-03 0.464E-02
RMM: 14 -0.160610069934E+04 0.17942E-04 -0.48413E-05 1829 0.422E-03 0.305E-02
RMM: 15 -0.160610069075E+04 0.85952E-05 -0.20323E-05 1514 0.271E-03
2215 T= 1458. E= -.14734810E+04 F= -.16061007E+04 E0= -.16060814E+04 EK= 0.54080E+02 SP= 0.78E+02 SK= 0.84E-01
Information: wavefunction orthogonal band 1208 0.8619
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160581147940E+04 0.28922E+00 -0.14033E+00 2420 0.838E-01 0.631E-01
RMM: 2 -0.160585391213E+04 -0.42433E-01 -0.38419E-01 2931 0.316E-01 0.558E-01
RMM: 3 -0.160672333626E+04 -0.86942E+00 -0.88442E-02 2590 0.158E-01 0.572E+00
RMM: 4 -0.160593804415E+04 0.78529E+00 -0.45393E-02 2463 0.125E-01 0.155E+00
RMM: 5 -0.160590407584E+04 0.33968E-01 -0.19522E-02 2521 0.828E-02 0.111E+00
RMM: 6 -0.160587887625E+04 0.25200E-01 -0.86637E-03 2509 0.498E-02 0.123E+00
RMM: 7 -0.160585341515E+04 0.25461E-01 -0.52809E-03 2510 0.437E-02 0.356E-01
RMM: 8 -0.160585822356E+04 -0.48084E-02 -0.27777E-03 2510 0.301E-02 0.383E-01
RMM: 9 -0.160585550806E+04 0.27155E-02 -0.22647E-03 2594 0.240E-02 0.340E-01
RMM: 10 -0.160585225022E+04 0.32578E-02 -0.11289E-03 2502 0.204E-02 0.191E-01
RMM: 11 -0.160585273435E+04 -0.48413E-03 -0.94557E-04 2562 0.185E-02 0.220E-01
RMM: 12 -0.160585192612E+04 0.80823E-03 -0.45982E-04 2466 0.139E-02 0.823E-02
RMM: 13 -0.160585181701E+04 0.10911E-03 -0.14044E-04 2317 0.782E-03 0.420E-02
RMM: 14 -0.160585179714E+04 0.19865E-04 -0.46685E-05 1810 0.401E-03 0.263E-02
RMM: 15 -0.160585178461E+04 0.12531E-04 -0.19676E-05 1497 0.250E-03 0.182E-02
RMM: 16 -0.160585178342E+04 0.11901E-05 -0.89493E-06 1368 0.182E-03
2216 T= 1439. E= -.14734758E+04 F= -.16058518E+04 E0= -.16058382E+04 EK= 0.53391E+02 SP= 0.79E+02 SK= 0.68E-01
Information: wavefunction orthogonal band 1207 0.8888
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160555549743E+04 0.29629E+00 -0.13841E+00 2420 0.838E-01 0.605E-01
RMM: 2 -0.160559221522E+04 -0.36718E-01 -0.35489E-01 2924 0.314E-01 0.466E-01
RMM: 3 -0.160647699435E+04 -0.88478E+00 -0.84890E-02 2561 0.158E-01 0.564E+00
RMM: 4 -0.160565144709E+04 0.82555E+00 -0.40485E-02 2465 0.119E-01 0.140E+00
RMM: 5 -0.160560383189E+04 0.47615E-01 -0.17157E-02 2517 0.796E-02 0.742E-01
RMM: 6 -0.160562747131E+04 -0.23639E-01 -0.86149E-03 2531 0.511E-02 0.105E+00
RMM: 7 -0.160559903906E+04 0.28432E-01 -0.40041E-03 2526 0.323E-02 0.538E-01
RMM: 8 -0.160559744073E+04 0.15983E-02 -0.29479E-03 2563 0.299E-02 0.355E-01
RMM: 9 -0.160559534605E+04 0.20947E-02 -0.19333E-03 2567 0.229E-02 0.310E-01
RMM: 10 -0.160559249183E+04 0.28542E-02 -0.11394E-03 2515 0.204E-02 0.168E-01
RMM: 11 -0.160559287598E+04 -0.38415E-03 -0.84612E-04 2556 0.175E-02 0.183E-01
RMM: 12 -0.160559224485E+04 0.63113E-03 -0.37163E-04 2457 0.126E-02 0.837E-02
RMM: 13 -0.160559218089E+04 0.63959E-04 -0.12807E-04 2306 0.732E-03 0.437E-02
RMM: 14 -0.160559216182E+04 0.19070E-04 -0.39834E-05 1726 0.400E-03 0.259E-02
RMM: 15 -0.160559215573E+04 0.60871E-05 -0.16532E-05 1425 0.246E-03
2217 T= 1422. E= -.14734597E+04 F= -.16055922E+04 E0= -.16055860E+04 EK= 0.52761E+02 SP= 0.79E+02 SK= 0.50E-01
Information: wavefunction orthogonal band 1202 0.8608
Information: wavefunction orthogonal band 1205 0.8889
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160552167969E+04 0.70482E-01 -0.13140E+00 2420 0.818E-01 0.569E-01
RMM: 2 -0.160564062726E+04 -0.11895E+00 -0.35193E-01 2899 0.308E-01 0.161E+00
RMM: 3 -0.160562926600E+04 0.11361E-01 -0.53172E-02 2642 0.129E-01 0.180E+00
RMM: 4 -0.160575250022E+04 -0.12323E+00 -0.41663E-02 2523 0.106E-01 0.254E+00
RMM: 5 -0.160572680570E+04 0.25695E-01 -0.26956E-02 2545 0.852E-02 0.192E+00
RMM: 6 -0.160556021968E+04 0.16659E+00 -0.11873E-02 2492 0.636E-02 0.442E-01
RMM: 7 -0.160555975711E+04 0.46257E-03 -0.53940E-03 2553 0.408E-02 0.334E-01
RMM: 8 -0.160557288684E+04 -0.13130E-01 -0.41753E-03 2576 0.319E-02 0.563E-01
RMM: 9 -0.160555831032E+04 0.14577E-01 -0.23679E-03 2542 0.261E-02 0.236E-01
RMM: 10 -0.160555769738E+04 0.61294E-03 -0.12561E-03 2508 0.219E-02 0.192E-01
RMM: 11 -0.160555752573E+04 0.17165E-03 -0.69437E-04 2484 0.165E-02 0.163E-01
RMM: 12 -0.160555705398E+04 0.47175E-03 -0.27639E-04 2386 0.114E-02 0.496E-02
RMM: 13 -0.160555702861E+04 0.25364E-04 -0.82160E-05 2235 0.594E-03 0.258E-02
RMM: 14 -0.160555702795E+04 0.66448E-06 -0.30711E-05 1649 0.318E-03
2218 T= 1413. E= -.14734526E+04 F= -.16055570E+04 E0= -.16055567E+04 EK= 0.52418E+02 SP= 0.80E+02 SK= 0.31E-01
Information: wavefunction orthogonal band 1207 0.8769
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160578883566E+04 -0.23181E+00 -0.12214E+00 2420 0.791E-01 0.550E-01
RMM: 2 -0.160582790438E+04 -0.39069E-01 -0.32904E-01 2912 0.296E-01 0.549E-01
RMM: 3 -0.160634855921E+04 -0.52065E+00 -0.66066E-02 2577 0.140E-01 0.415E+00
RMM: 4 -0.160590891407E+04 0.43965E+00 -0.32979E-02 2455 0.108E-01 0.171E+00
RMM: 5 -0.160592237911E+04 -0.13465E-01 -0.18762E-02 2524 0.753E-02 0.189E+00
RMM: 6 -0.160583171392E+04 0.90665E-01 -0.10405E-02 2501 0.576E-02 0.528E-01
RMM: 7 -0.160582555230E+04 0.61616E-02 -0.35885E-03 2469 0.369E-02 0.330E-01
RMM: 8 -0.160583801752E+04 -0.12465E-01 -0.37197E-03 2597 0.294E-02 0.548E-01
RMM: 9 -0.160582410058E+04 0.13917E-01 -0.23441E-03 2577 0.252E-02 0.196E-01
RMM: 10 -0.160582344973E+04 0.65085E-03 -0.99090E-04 2480 0.196E-02 0.139E-01
RMM: 11 -0.160582352233E+04 -0.72599E-04 -0.58010E-04 2483 0.153E-02 0.158E-01
RMM: 12 -0.160582314923E+04 0.37309E-03 -0.23497E-04 2391 0.104E-02 0.596E-02
RMM: 13 -0.160582309016E+04 0.59076E-04 -0.79197E-05 2239 0.591E-03 0.307E-02
RMM: 14 -0.160582308186E+04 0.82964E-05 -0.28515E-05 1602 0.320E-03
2219 T= 1413. E= -.14734695E+04 F= -.16058231E+04 E0= -.16058257E+04 EK= 0.52428E+02 SP= 0.80E+02 SK= 0.17E-01
Information: wavefunction orthogonal band 1210 0.8820
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160616927108E+04 -0.34618E+00 -0.12443E+00 2420 0.797E-01 0.613E-01
RMM: 2 -0.160639726849E+04 -0.22800E+00 -0.33545E-01 2894 0.299E-01 0.234E+00
RMM: 3 -0.160626759044E+04 0.12968E+00 -0.56275E-02 2577 0.134E-01 0.175E+00
RMM: 4 -0.160647121614E+04 -0.20363E+00 -0.54990E-02 2600 0.111E-01 0.202E+00
RMM: 5 -0.160645248281E+04 0.18733E-01 -0.38178E-02 2563 0.972E-02 0.327E+00
RMM: 6 -0.160621680870E+04 0.23567E+00 -0.20854E-02 2530 0.836E-02 0.644E-01
RMM: 7 -0.160621250588E+04 0.43028E-02 -0.92981E-03 2543 0.515E-02 0.471E-01
RMM: 8 -0.160620727508E+04 0.52308E-02 -0.45156E-03 2516 0.349E-02 0.430E-01
RMM: 9 -0.160620356865E+04 0.37064E-02 -0.17467E-03 2433 0.265E-02 0.188E-01
RMM: 10 -0.160620412569E+04 -0.55705E-03 -0.13205E-03 2503 0.216E-02 0.190E-01
RMM: 11 -0.160620361976E+04 0.50594E-03 -0.79895E-04 2511 0.167E-02 0.141E-01
RMM: 12 -0.160620302752E+04 0.59224E-03 -0.28572E-04 2419 0.112E-02 0.712E-02
RMM: 13 -0.160620297838E+04 0.49137E-04 -0.11695E-04 2317 0.675E-03 0.419E-02
RMM: 14 -0.160620296345E+04 0.14933E-04 -0.45230E-05 1780 0.400E-03 0.269E-02
RMM: 15 -0.160620294941E+04 0.14035E-04 -0.23162E-05 1545 0.275E-03 0.192E-02
RMM: 16 -0.160620294374E+04 0.56782E-05 -0.88329E-06 1368 0.181E-03
2220 T= 1419. E= -.14734893E+04 F= -.16062029E+04 E0= -.16062045E+04 EK= 0.52624E+02 SP= 0.80E+02 SK= 0.68E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160645731779E+04 -0.25437E+00 -0.13992E+00 2420 0.842E-01 0.673E-01
RMM: 2 -0.160662136565E+04 -0.16405E+00 -0.38213E-01 2904 0.315E-01 0.182E+00
RMM: 3 -0.160662413137E+04 -0.27657E-02 -0.62053E-02 2585 0.139E-01 0.239E+00
RMM: 4 -0.160688610495E+04 -0.26197E+00 -0.63013E-02 2576 0.122E-01 0.254E+00
RMM: 5 -0.160677558348E+04 0.11052E+00 -0.44889E-02 2566 0.107E-01 0.367E+00
RMM: 6 -0.160650298957E+04 0.27259E+00 -0.25250E-02 2533 0.918E-02 0.520E-01
RMM: 7 -0.160650995950E+04 -0.69699E-02 -0.10733E-02 2580 0.526E-02 0.506E-01
RMM: 8 -0.160650223239E+04 0.77271E-02 -0.47733E-03 2484 0.367E-02 0.479E-01
RMM: 9 -0.160649691230E+04 0.53201E-02 -0.22361E-03 2473 0.289E-02 0.238E-01
RMM: 10 -0.160649649794E+04 0.41436E-03 -0.13136E-03 2465 0.231E-02 0.177E-01
RMM: 11 -0.160649669467E+04 -0.19673E-03 -0.74924E-04 2481 0.173E-02 0.146E-01
RMM: 12 -0.160649622048E+04 0.47419E-03 -0.33516E-04 2445 0.119E-02 0.892E-02
RMM: 13 -0.160649605686E+04 0.16362E-03 -0.14092E-04 2312 0.765E-03 0.595E-02
RMM: 14 -0.160649600103E+04 0.55832E-04 -0.55487E-05 1973 0.483E-03 0.276E-02
RMM: 15 -0.160649599658E+04 0.44512E-05 -0.27220E-05 1595 0.306E-03
2221 T= 1424. E= -.14734922E+04 F= -.16064960E+04 E0= -.16064928E+04 EK= 0.52819E+02 SP= 0.80E+02 SK= 0.15E-02
Information: wavefunction orthogonal band 1208 0.8876
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160661848630E+04 -0.12249E+00 -0.14289E+00 2421 0.857E-01 0.689E-01
RMM: 2 -0.160675927186E+04 -0.14079E+00 -0.38515E-01 2896 0.318E-01 0.202E+00
RMM: 3 -0.160679563100E+04 -0.36359E-01 -0.62585E-02 2587 0.142E-01 0.232E+00
RMM: 4 -0.160693816502E+04 -0.14253E+00 -0.38437E-02 2601 0.100E-01 0.225E+00
RMM: 5 -0.160669133925E+04 0.24683E+00 -0.16159E-02 2481 0.716E-02 0.126E+00
RMM: 6 -0.160666462029E+04 0.26719E-01 -0.10531E-02 2534 0.552E-02 0.606E-01
RMM: 7 -0.160666136153E+04 0.32588E-02 -0.41157E-03 2484 0.385E-02 0.393E-01
RMM: 8 -0.160666063848E+04 0.72305E-03 -0.22369E-03 2486 0.274E-02 0.271E-01
RMM: 9 -0.160666536879E+04 -0.47303E-02 -0.26857E-03 2670 0.245E-02 0.384E-01
RMM: 10 -0.160665926863E+04 0.61002E-02 -0.19816E-03 2623 0.241E-02 0.218E-01
RMM: 11 -0.160665851909E+04 0.74954E-03 -0.88724E-04 2505 0.182E-02 0.157E-01
RMM: 12 -0.160665813664E+04 0.38245E-03 -0.31755E-04 2401 0.120E-02 0.809E-02
RMM: 13 -0.160665807194E+04 0.64707E-04 -0.11820E-04 2295 0.713E-03 0.475E-02
RMM: 14 -0.160665805203E+04 0.19909E-04 -0.44223E-05 1827 0.424E-03 0.294E-02
RMM: 15 -0.160665804448E+04 0.75494E-05 -0.21312E-05 1525 0.279E-03
2222 T= 1428. E= -.14734853E+04 F= -.16066580E+04 E0= -.16066500E+04 EK= 0.52960E+02 SP= 0.80E+02 SK= 0.35E-05
Information: wavefunction orthogonal band 1210 0.8808
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160669887841E+04 -0.40826E-01 -0.13841E+00 2420 0.846E-01 0.697E-01
RMM: 2 -0.160728901314E+04 -0.59013E+00 -0.39110E-01 2864 0.323E-01 0.442E+00
RMM: 3 -0.160677460122E+04 0.51441E+00 -0.77689E-02 2523 0.160E-01 0.141E+00
RMM: 4 -0.160767572323E+04 -0.90112E+00 -0.92467E-02 2556 0.147E-01 0.533E+00
RMM: 5 -0.160682964461E+04 0.84608E+00 -0.48281E-02 2526 0.120E-01 0.139E+00
RMM: 6 -0.160674359176E+04 0.86053E-01 -0.16402E-02 2483 0.765E-02 0.590E-01
RMM: 7 -0.160674740092E+04 -0.38092E-02 -0.65712E-03 2542 0.448E-02 0.521E-01
RMM: 8 -0.160674797196E+04 -0.57104E-03 -0.52192E-03 2574 0.350E-02 0.597E-01
RMM: 9 -0.160673732081E+04 0.10651E-01 -0.25835E-03 2500 0.301E-02 0.215E-01
RMM: 10 -0.160673730748E+04 0.13329E-04 -0.14199E-03 2480 0.235E-02 0.194E-01
RMM: 11 -0.160673711795E+04 0.18953E-03 -0.71970E-04 2460 0.178E-02 0.150E-01
RMM: 12 -0.160673681993E+04 0.29802E-03 -0.33469E-04 2425 0.118E-02 0.898E-02
RMM: 13 -0.160673666879E+04 0.15115E-03 -0.11599E-04 2303 0.725E-03 0.411E-02
RMM: 14 -0.160673665365E+04 0.15138E-04 -0.51335E-05 1871 0.419E-03 0.337E-02
RMM: 15 -0.160673664474E+04 0.89091E-05 -0.27051E-05 1597 0.307E-03
2223 T= 1431. E= -.14734779E+04 F= -.16067366E+04 E0= -.16067268E+04 EK= 0.53080E+02 SP= 0.80E+02 SK= 0.17E-02
Information: wavefunction orthogonal band 1203 0.8809
Information: wavefunction orthogonal band 1208 0.8974
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160674035392E+04 -0.37003E-02 -0.13719E+00 2420 0.848E-01 0.665E-01
RMM: 2 -0.160682488985E+04 -0.84536E-01 -0.35877E-01 2905 0.312E-01 0.124E+00
RMM: 3 -0.160708181923E+04 -0.25693E+00 -0.64513E-02 2582 0.141E-01 0.337E+00
RMM: 4 -0.160728475205E+04 -0.20293E+00 -0.63890E-02 2599 0.120E-01 0.290E+00
RMM: 5 -0.160690187870E+04 0.38287E+00 -0.32987E-02 2522 0.976E-02 0.237E+00
RMM: 6 -0.160678227001E+04 0.11961E+00 -0.17753E-02 2525 0.755E-02 0.520E-01
RMM: 7 -0.160678065125E+04 0.16188E-02 -0.83461E-03 2596 0.470E-02 0.355E-01
RMM: 8 -0.160678479769E+04 -0.41464E-02 -0.33080E-03 2511 0.314E-02 0.387E-01
RMM: 9 -0.160678009960E+04 0.46981E-02 -0.20198E-03 2506 0.240E-02 0.310E-01
RMM: 10 -0.160677806438E+04 0.20352E-02 -0.12263E-03 2498 0.216E-02 0.228E-01
RMM: 11 -0.160677781975E+04 0.24463E-03 -0.76036E-04 2503 0.173E-02 0.141E-01
RMM: 12 -0.160677755681E+04 0.26293E-03 -0.36849E-04 2460 0.127E-02 0.762E-02
RMM: 13 -0.160677748179E+04 0.75027E-04 -0.14601E-04 2325 0.807E-03 0.547E-02
RMM: 14 -0.160677744911E+04 0.32671E-04 -0.52457E-05 1928 0.480E-03 0.347E-02
RMM: 15 -0.160677743385E+04 0.15261E-04 -0.27283E-05 1600 0.310E-03 0.249E-02
RMM: 16 -0.160677742709E+04 0.67666E-05 -0.12381E-05 1375 0.221E-03
2224 T= 1435. E= -.14734761E+04 F= -.16067774E+04 E0= -.16067700E+04 EK= 0.53218E+02 SP= 0.80E+02 SK= 0.61E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160677808938E+04 -0.65553E-03 -0.14330E+00 2420 0.874E-01 0.673E-01
RMM: 2 -0.160681711613E+04 -0.39027E-01 -0.35510E-01 2889 0.318E-01 0.466E-01
RMM: 3 -0.160769775399E+04 -0.88064E+00 -0.97979E-02 2562 0.165E-01 0.531E+00
RMM: 4 -0.160696182035E+04 0.73593E+00 -0.48763E-02 2467 0.128E-01 0.158E+00
RMM: 5 -0.160698679833E+04 -0.24978E-01 -0.28063E-02 2564 0.889E-02 0.238E+00
RMM: 6 -0.160682916002E+04 0.15764E+00 -0.15102E-02 2504 0.668E-02 0.912E-01
RMM: 7 -0.160681727832E+04 0.11882E-01 -0.80727E-03 2521 0.508E-02 0.334E-01
RMM: 8 -0.160682788046E+04 -0.10602E-01 -0.46186E-03 2550 0.353E-02 0.529E-01
RMM: 9 -0.160681728882E+04 0.10592E-01 -0.26899E-03 2531 0.278E-02 0.308E-01
RMM: 10 -0.160681556961E+04 0.17192E-02 -0.13239E-03 2488 0.229E-02 0.187E-01
RMM: 11 -0.160681564478E+04 -0.75169E-04 -0.95073E-04 2502 0.195E-02 0.199E-01
RMM: 12 -0.160681518619E+04 0.45858E-03 -0.43530E-04 2448 0.142E-02 0.921E-02
RMM: 13 -0.160681508666E+04 0.99536E-04 -0.14932E-04 2326 0.828E-03 0.483E-02
RMM: 14 -0.160681506568E+04 0.20974E-04 -0.48958E-05 1876 0.438E-03 0.291E-02
RMM: 15 -0.160681505604E+04 0.96478E-05 -0.23168E-05 1548 0.276E-03
2225 T= 1440. E= -.14734714E+04 F= -.16068151E+04 E0= -.16068098E+04 EK= 0.53413E+02 SP= 0.80E+02 SK= 0.13E-01
Information: wavefunction orthogonal band 1209 0.8821
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160688118375E+04 -0.66118E-01 -0.14351E+00 2421 0.878E-01 0.639E-01
RMM: 2 -0.160700957536E+04 -0.12839E+00 -0.35590E-01 2878 0.320E-01 0.170E+00
RMM: 3 -0.160705134413E+04 -0.41769E-01 -0.62331E-02 2569 0.142E-01 0.225E+00
RMM: 4 -0.160743586913E+04 -0.38453E+00 -0.59930E-02 2517 0.128E-01 0.483E+00
RMM: 5 -0.160708935535E+04 0.34651E+00 -0.39485E-02 2538 0.106E-01 0.172E+00
RMM: 6 -0.160692202762E+04 0.16733E+00 -0.13311E-02 2478 0.704E-02 0.422E-01
RMM: 7 -0.160692476283E+04 -0.27352E-02 -0.70210E-03 2572 0.443E-02 0.457E-01
RMM: 8 -0.160692976013E+04 -0.49973E-02 -0.44874E-03 2535 0.342E-02 0.545E-01
RMM: 9 -0.160691892172E+04 0.10838E-01 -0.23159E-03 2504 0.281E-02 0.274E-01
RMM: 10 -0.160691843219E+04 0.48953E-03 -0.13462E-03 2492 0.232E-02 0.218E-01
RMM: 11 -0.160691802990E+04 0.40228E-03 -0.83468E-04 2464 0.194E-02 0.134E-01
RMM: 12 -0.160691796867E+04 0.61234E-04 -0.34982E-04 2429 0.128E-02 0.101E-01
RMM: 13 -0.160691781282E+04 0.15584E-03 -0.12418E-04 2308 0.752E-03 0.472E-02
RMM: 14 -0.160691779510E+04 0.17721E-04 -0.50891E-05 1884 0.440E-03 0.291E-02
RMM: 15 -0.160691778267E+04 0.12436E-04 -0.22899E-05 1548 0.290E-03 0.185E-02
RMM: 16 -0.160691777803E+04 0.46322E-05 -0.10962E-05 1375 0.205E-03
2226 T= 1448. E= -.14734720E+04 F= -.16069178E+04 E0= -.16069116E+04 EK= 0.53722E+02 SP= 0.80E+02 SK= 0.21E-01
Information: wavefunction orthogonal band 1207 0.8829
Information: wavefunction orthogonal band 1210 0.8922
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160701514594E+04 -0.97363E-01 -0.13761E+00 2420 0.851E-01 0.624E-01
RMM: 2 -0.160745995651E+04 -0.44481E+00 -0.36922E-01 2867 0.321E-01 0.350E+00
RMM: 3 -0.160707770514E+04 0.38225E+00 -0.65195E-02 2553 0.146E-01 0.119E+00
RMM: 4 -0.160721991968E+04 -0.14221E+00 -0.56286E-02 2571 0.119E-01 0.220E+00
RMM: 5 -0.160729790529E+04 -0.77986E-01 -0.33002E-02 2533 0.953E-02 0.257E+00
RMM: 6 -0.160705620112E+04 0.24170E+00 -0.13113E-02 2485 0.659E-02 0.514E-01
RMM: 7 -0.160705266486E+04 0.35363E-02 -0.56162E-03 2545 0.431E-02 0.325E-01
RMM: 8 -0.160706616982E+04 -0.13505E-01 -0.38656E-03 2538 0.321E-02 0.565E-01
RMM: 9 -0.160705283030E+04 0.13340E-01 -0.25208E-03 2533 0.269E-02 0.251E-01
RMM: 10 -0.160705164561E+04 0.11847E-02 -0.12730E-03 2488 0.225E-02 0.219E-01
RMM: 11 -0.160705126307E+04 0.38254E-03 -0.69057E-04 2461 0.175E-02 0.134E-01
RMM: 12 -0.160705105918E+04 0.20389E-03 -0.28657E-04 2393 0.114E-02 0.697E-02
RMM: 13 -0.160705100450E+04 0.54680E-04 -0.10013E-04 2287 0.671E-03 0.335E-02
RMM: 14 -0.160705100104E+04 0.34608E-05 -0.43523E-05 1756 0.370E-03
2227 T= 1458. E= -.14734877E+04 F= -.16070510E+04 E0= -.16070431E+04 EK= 0.54094E+02 SP= 0.79E+02 SK= 0.29E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160699221230E+04 0.58792E-01 -0.13728E+00 2420 0.834E-01 0.636E-01
RMM: 2 -0.160712461703E+04 -0.13240E+00 -0.36964E-01 2897 0.316E-01 0.183E+00
RMM: 3 -0.160711550775E+04 0.91093E-02 -0.56245E-02 2621 0.134E-01 0.187E+00
RMM: 4 -0.160723197572E+04 -0.11647E+00 -0.31103E-02 2530 0.973E-02 0.218E+00
RMM: 5 -0.160705740843E+04 0.17457E+00 -0.13842E-02 2490 0.679E-02 0.115E+00
RMM: 6 -0.160704013110E+04 0.17277E-01 -0.83563E-03 2511 0.520E-02 0.486E-01
RMM: 7 -0.160703234556E+04 0.77855E-02 -0.31609E-03 2461 0.337E-02 0.364E-01
RMM: 8 -0.160703601022E+04 -0.36647E-02 -0.25343E-03 2546 0.272E-02 0.371E-01
RMM: 9 -0.160703317439E+04 0.28358E-02 -0.17888E-03 2569 0.217E-02 0.281E-01
RMM: 10 -0.160703069755E+04 0.24768E-02 -0.11963E-03 2549 0.207E-02 0.142E-01
RMM: 11 -0.160703041501E+04 0.28254E-03 -0.44523E-04 2426 0.142E-02 0.805E-02
RMM: 12 -0.160703038967E+04 0.25344E-04 -0.16609E-04 2325 0.851E-03 0.555E-02
RMM: 13 -0.160703031010E+04 0.79570E-04 -0.61199E-05 2051 0.475E-03 0.334E-02
RMM: 14 -0.160703028478E+04 0.25319E-04 -0.21766E-05 1539 0.294E-03 0.172E-02
RMM: 15 -0.160703028301E+04 0.17678E-05 -0.90037E-06 1374 0.190E-03
2228 T= 1465. E= -.14735044E+04 F= -.16070303E+04 E0= -.16070227E+04 EK= 0.54349E+02 SP= 0.79E+02 SK= 0.36E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160670160759E+04 0.32868E+00 -0.14492E+00 2420 0.853E-01 0.643E-01
RMM: 2 -0.160681603810E+04 -0.11443E+00 -0.38627E-01 2895 0.323E-01 0.167E+00
RMM: 3 -0.160689080448E+04 -0.74766E-01 -0.62150E-02 2615 0.139E-01 0.237E+00
RMM: 4 -0.160692065277E+04 -0.29848E-01 -0.51503E-02 2584 0.115E-01 0.180E+00
RMM: 5 -0.160701047464E+04 -0.89822E-01 -0.31498E-02 2536 0.898E-02 0.327E+00
RMM: 6 -0.160674575568E+04 0.26472E+00 -0.15017E-02 2514 0.708E-02 0.519E-01
RMM: 7 -0.160674281266E+04 0.29430E-02 -0.63321E-03 2520 0.480E-02 0.307E-01
RMM: 8 -0.160674270494E+04 0.10773E-03 -0.22620E-03 2458 0.295E-02 0.260E-01
RMM: 9 -0.160674291780E+04 -0.21286E-03 -0.15461E-03 2498 0.242E-02 0.227E-01
RMM: 10 -0.160674878898E+04 -0.58712E-02 -0.19220E-03 2681 0.206E-02 0.349E-01
RMM: 11 -0.160674211901E+04 0.66700E-02 -0.11586E-03 2607 0.179E-02 0.147E-01
RMM: 12 -0.160674191217E+04 0.20684E-03 -0.37505E-04 2419 0.122E-02 0.904E-02
RMM: 13 -0.160674179855E+04 0.11362E-03 -0.11958E-04 2291 0.722E-03 0.446E-02
RMM: 14 -0.160674176235E+04 0.36199E-04 -0.51298E-05 1868 0.416E-03 0.290E-02
RMM: 15 -0.160674174913E+04 0.13225E-04 -0.17370E-05 1449 0.259E-03 0.198E-02
RMM: 16 -0.160674174338E+04 0.57508E-05 -0.81365E-06 1374 0.178E-03
2229 T= 1466. E= -.14734971E+04 F= -.16067417E+04 E0= -.16067355E+04 EK= 0.54393E+02 SP= 0.79E+02 SK= 0.44E-01
Information: wavefunction orthogonal band 1204 0.8998
Information: wavefunction orthogonal band 1208 0.8993
Information: wavefunction orthogonal band 1209 0.8602
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160627111390E+04 0.47064E+00 -0.14403E+00 2420 0.856E-01 0.633E-01
RMM: 2 -0.160632727824E+04 -0.56164E-01 -0.37117E-01 2896 0.320E-01 0.769E-01
RMM: 3 -0.160675694268E+04 -0.42966E+00 -0.70921E-02 2600 0.145E-01 0.394E+00
RMM: 4 -0.160647983911E+04 0.27710E+00 -0.48574E-02 2481 0.123E-01 0.246E+00
RMM: 5 -0.160650727886E+04 -0.27440E-01 -0.28692E-02 2525 0.938E-02 0.225E+00
RMM: 6 -0.160631571144E+04 0.19157E+00 -0.11469E-02 2475 0.624E-02 0.528E-01
RMM: 7 -0.160631216040E+04 0.35510E-02 -0.64099E-03 2534 0.458E-02 0.362E-01
RMM: 8 -0.160631189671E+04 0.26369E-03 -0.23984E-03 2440 0.301E-02 0.323E-01
RMM: 9 -0.160631745969E+04 -0.55630E-02 -0.25072E-03 2598 0.264E-02 0.400E-01
RMM: 10 -0.160631287039E+04 0.45893E-02 -0.23916E-03 2662 0.243E-02 0.270E-01
RMM: 11 -0.160631066892E+04 0.22015E-02 -0.12224E-03 2537 0.202E-02 0.175E-01
RMM: 12 -0.160631003010E+04 0.63882E-03 -0.48014E-04 2450 0.142E-02 0.911E-02
RMM: 13 -0.160630986500E+04 0.16511E-03 -0.15658E-04 2307 0.836E-03 0.557E-02
RMM: 14 -0.160630982411E+04 0.40892E-04 -0.49138E-05 1885 0.466E-03 0.271E-02
RMM: 15 -0.160630981935E+04 0.47549E-05 -0.21273E-05 1519 0.278E-03
2230 T= 1464. E= -.14734855E+04 F= -.16063098E+04 E0= -.16063055E+04 EK= 0.54327E+02 SP= 0.78E+02 SK= 0.52E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160593408765E+04 0.37574E+00 -0.14167E+00 2422 0.838E-01 0.628E-01
RMM: 2 -0.160599811604E+04 -0.64028E-01 -0.37981E-01 2920 0.317E-01 0.816E-01
RMM: 3 -0.160629152028E+04 -0.29340E+00 -0.67158E-02 2599 0.142E-01 0.329E+00
RMM: 4 -0.160627684105E+04 0.14679E-01 -0.49660E-02 2504 0.120E-01 0.286E+00
RMM: 5 -0.160616790613E+04 0.10893E+00 -0.29963E-02 2521 0.938E-02 0.262E+00
RMM: 6 -0.160597913900E+04 0.18877E+00 -0.14664E-02 2497 0.727E-02 0.474E-01
RMM: 7 -0.160597976459E+04 -0.62559E-03 -0.79248E-03 2581 0.458E-02 0.381E-01
RMM: 8 -0.160598763868E+04 -0.78741E-02 -0.47864E-03 2549 0.340E-02 0.563E-01
RMM: 9 -0.160597474122E+04 0.12897E-01 -0.26442E-03 2518 0.293E-02 0.276E-01
RMM: 10 -0.160597435777E+04 0.38345E-03 -0.14048E-03 2499 0.231E-02 0.191E-01
RMM: 11 -0.160597446053E+04 -0.10276E-03 -0.92923E-04 2511 0.185E-02 0.170E-01
RMM: 12 -0.160597390027E+04 0.56025E-03 -0.41203E-04 2451 0.133E-02 0.976E-02
RMM: 13 -0.160597374839E+04 0.15188E-03 -0.14482E-04 2312 0.809E-03 0.510E-02
RMM: 14 -0.160597371447E+04 0.33920E-04 -0.52135E-05 1893 0.451E-03 0.271E-02
RMM: 15 -0.160597370799E+04 0.64819E-05 -0.22511E-05 1544 0.275E-03
2231 T= 1466. E= -.14734740E+04 F= -.16059737E+04 E0= -.16059718E+04 EK= 0.54390E+02 SP= 0.78E+02 SK= 0.62E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160587752538E+04 0.96189E-01 -0.14431E+00 2420 0.837E-01 0.633E-01
RMM: 2 -0.160591981965E+04 -0.42294E-01 -0.40846E-01 2930 0.321E-01 0.521E-01
RMM: 3 -0.160654377010E+04 -0.62395E+00 -0.86627E-02 2549 0.163E-01 0.493E+00
RMM: 4 -0.160605085724E+04 0.49291E+00 -0.42107E-02 2489 0.119E-01 0.219E+00
RMM: 5 -0.160592457692E+04 0.12628E+00 -0.17432E-02 2468 0.844E-02 0.483E-01
RMM: 6 -0.160597281382E+04 -0.48237E-01 -0.95011E-03 2587 0.510E-02 0.123E+00
RMM: 7 -0.160592602964E+04 0.46784E-01 -0.45541E-03 2494 0.348E-02 0.508E-01
RMM: 8 -0.160593266474E+04 -0.66351E-02 -0.45830E-03 2634 0.326E-02 0.467E-01
RMM: 9 -0.160592184881E+04 0.10816E-01 -0.25021E-03 2577 0.262E-02 0.297E-01
RMM: 10 -0.160592080789E+04 0.10409E-02 -0.12926E-03 2509 0.218E-02 0.195E-01
RMM: 11 -0.160592056982E+04 0.23808E-03 -0.77813E-04 2494 0.178E-02 0.131E-01
RMM: 12 -0.160592040843E+04 0.16139E-03 -0.33068E-04 2427 0.124E-02 0.912E-02
RMM: 13 -0.160592025931E+04 0.14911E-03 -0.11035E-04 2304 0.702E-03 0.461E-02
RMM: 14 -0.160592023792E+04 0.21389E-04 -0.39147E-05 1753 0.396E-03 0.272E-02
RMM: 15 -0.160592022782E+04 0.10097E-04 -0.17045E-05 1415 0.258E-03 0.167E-02
RMM: 16 -0.160592022595E+04 0.18788E-05 -0.68233E-06 1372 0.166E-03
2232 T= 1476. E= -.14734707E+04 F= -.16059202E+04 E0= -.16059199E+04 EK= 0.54758E+02 SP= 0.78E+02 SK= 0.70E-01
Information: wavefunction orthogonal band 1201 0.8997
Information: wavefunction orthogonal band 1208 0.8979
Information: wavefunction orthogonal band 1209 0.8859
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160606160431E+04 -0.14138E+00 -0.14032E+00 2421 0.843E-01 0.632E-01
RMM: 2 -0.160620301388E+04 -0.14141E+00 -0.38785E-01 2895 0.320E-01 0.195E+00
RMM: 3 -0.160621241361E+04 -0.93997E-02 -0.61326E-02 2590 0.140E-01 0.212E+00
RMM: 4 -0.160636014566E+04 -0.14773E+00 -0.34614E-02 2537 0.103E-01 0.274E+00
RMM: 5 -0.160611834007E+04 0.24181E+00 -0.15795E-02 2484 0.729E-02 0.962E-01
RMM: 6 -0.160610757996E+04 0.10760E-01 -0.76066E-03 2505 0.532E-02 0.508E-01
RMM: 7 -0.160610573758E+04 0.18424E-02 -0.30837E-03 2531 0.304E-02 0.388E-01
RMM: 8 -0.160610315088E+04 0.25867E-02 -0.24819E-03 2540 0.277E-02 0.359E-01
RMM: 9 -0.160610719993E+04 -0.40490E-02 -0.24625E-03 2656 0.255E-02 0.356E-01
RMM: 10 -0.160610289811E+04 0.43018E-02 -0.20426E-03 2666 0.229E-02 0.214E-01
RMM: 11 -0.160610150155E+04 0.13966E-02 -0.92114E-04 2515 0.181E-02 0.146E-01
RMM: 12 -0.160610101900E+04 0.48256E-03 -0.34605E-04 2434 0.121E-02 0.818E-02
RMM: 13 -0.160610093404E+04 0.84954E-04 -0.11702E-04 2307 0.738E-03 0.452E-02
RMM: 14 -0.160610090375E+04 0.30293E-04 -0.37510E-05 1722 0.399E-03 0.283E-02
RMM: 15 -0.160610089709E+04 0.66540E-05 -0.17609E-05 1446 0.261E-03
2233 T= 1492. E= -.14734906E+04 F= -.16061009E+04 E0= -.16061013E+04 EK= 0.55363E+02 SP= 0.77E+02 SK= 0.75E-01
Information: wavefunction orthogonal band 1202 0.8844
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160622078038E+04 -0.11988E+00 -0.13799E+00 2423 0.854E-01 0.657E-01
RMM: 2 -0.160641995024E+04 -0.19917E+00 -0.34655E-01 2866 0.319E-01 0.211E+00
RMM: 3 -0.160635536887E+04 0.64581E-01 -0.65187E-02 2553 0.144E-01 0.206E+00
RMM: 4 -0.160689817209E+04 -0.54280E+00 -0.70428E-02 2613 0.123E-01 0.391E+00
RMM: 5 -0.160640188744E+04 0.49628E+00 -0.40466E-02 2532 0.106E-01 0.224E+00
RMM: 6 -0.160625846150E+04 0.14343E+00 -0.18225E-02 2507 0.787E-02 0.460E-01
RMM: 7 -0.160625827239E+04 0.18911E-03 -0.81805E-03 2585 0.477E-02 0.395E-01
RMM: 8 -0.160626172167E+04 -0.34493E-02 -0.37110E-03 2484 0.339E-02 0.465E-01
RMM: 9 -0.160625867721E+04 0.30445E-02 -0.27212E-03 2539 0.281E-02 0.310E-01
RMM: 10 -0.160625583839E+04 0.28388E-02 -0.16444E-03 2528 0.234E-02 0.218E-01
RMM: 11 -0.160625521728E+04 0.62110E-03 -0.86067E-04 2495 0.182E-02 0.140E-01
RMM: 12 -0.160625495859E+04 0.25869E-03 -0.41741E-04 2464 0.128E-02 0.106E-01
RMM: 13 -0.160625462326E+04 0.33533E-03 -0.17261E-04 2334 0.869E-03 0.530E-02
RMM: 14 -0.160625458398E+04 0.39280E-04 -0.56171E-05 2018 0.498E-03 0.288E-02
RMM: 15 -0.160625456929E+04 0.14691E-04 -0.30024E-05 1627 0.312E-03 0.200E-02
RMM: 16 -0.160625456648E+04 0.28086E-05 -0.12712E-05 1380 0.221E-03
2234 T= 1508. E= -.14735045E+04 F= -.16062546E+04 E0= -.16062551E+04 EK= 0.55959E+02 SP= 0.77E+02 SK= 0.74E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160617041245E+04 0.84157E-01 -0.14726E+00 2421 0.881E-01 0.666E-01
RMM: 2 -0.160624706077E+04 -0.76648E-01 -0.35362E-01 2873 0.327E-01 0.110E+00
RMM: 3 -0.160646468955E+04 -0.21763E+00 -0.70887E-02 2563 0.148E-01 0.298E+00
RMM: 4 -0.160630286108E+04 0.16183E+00 -0.42131E-02 2510 0.113E-01 0.144E+00
RMM: 5 -0.160624171872E+04 0.61142E-01 -0.15301E-02 2484 0.734E-02 0.110E+00
RMM: 6 -0.160623095179E+04 0.10767E-01 -0.72787E-03 2599 0.430E-02 0.108E+00
RMM: 7 -0.160621065313E+04 0.20299E-01 -0.50483E-03 2556 0.377E-02 0.353E-01
RMM: 8 -0.160621999126E+04 -0.93381E-02 -0.44843E-03 2636 0.328E-02 0.561E-01
RMM: 9 -0.160620811742E+04 0.11874E-01 -0.27291E-03 2572 0.285E-02 0.271E-01
RMM: 10 -0.160620723692E+04 0.88050E-03 -0.16095E-03 2524 0.248E-02 0.227E-01
RMM: 11 -0.160620711756E+04 0.11936E-03 -0.96638E-04 2495 0.200E-02 0.185E-01
RMM: 12 -0.160620655051E+04 0.56705E-03 -0.43948E-04 2449 0.140E-02 0.874E-02
RMM: 13 -0.160620643287E+04 0.11764E-03 -0.12739E-04 2310 0.792E-03 0.426E-02
RMM: 14 -0.160620640188E+04 0.30995E-04 -0.37765E-05 1728 0.399E-03 0.252E-02
RMM: 15 -0.160620639882E+04 0.30558E-05 -0.15350E-05 1419 0.241E-03
2235 T= 1519. E= -.14735034E+04 F= -.16062064E+04 E0= -.16062042E+04 EK= 0.56364E+02 SP= 0.76E+02 SK= 0.70E-01
Information: wavefunction orthogonal band 1205 0.8800
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160596030869E+04 0.24609E+00 -0.15500E+00 2420 0.899E-01 0.664E-01
RMM: 2 -0.160602789296E+04 -0.67584E-01 -0.37590E-01 2880 0.334E-01 0.111E+00
RMM: 3 -0.160629508274E+04 -0.26719E+00 -0.69983E-02 2621 0.145E-01 0.341E+00
RMM: 4 -0.160626828693E+04 0.26796E-01 -0.38025E-02 2476 0.112E-01 0.324E+00
RMM: 5 -0.160602064245E+04 0.24764E+00 -0.16290E-02 2482 0.788E-02 0.788E-01
RMM: 6 -0.160601373079E+04 0.69117E-02 -0.88887E-03 2533 0.538E-02 0.549E-01
RMM: 7 -0.160600190372E+04 0.11827E-01 -0.41489E-03 2492 0.367E-02 0.362E-01
RMM: 8 -0.160600091431E+04 0.98942E-03 -0.21473E-03 2484 0.284E-02 0.264E-01
RMM: 9 -0.160600240490E+04 -0.14906E-02 -0.14697E-03 2506 0.233E-02 0.240E-01
RMM: 10 -0.160600728296E+04 -0.48781E-02 -0.23254E-03 2765 0.222E-02 0.402E-01
RMM: 11 -0.160600036599E+04 0.69170E-02 -0.12876E-03 2615 0.197E-02 0.126E-01
RMM: 12 -0.160600014960E+04 0.21639E-03 -0.42557E-04 2461 0.126E-02 0.744E-02
RMM: 13 -0.160600003976E+04 0.10983E-03 -0.12861E-04 2319 0.697E-03 0.424E-02
RMM: 14 -0.160599999513E+04 0.44634E-04 -0.48849E-05 1795 0.397E-03 0.281E-02
RMM: 15 -0.160599998471E+04 0.10415E-04 -0.21260E-05 1531 0.261E-03 0.181E-02
RMM: 16 -0.160599998176E+04 0.29469E-05 -0.84639E-06 1373 0.180E-03
2236 T= 1526. E= -.14734873E+04 F= -.16060000E+04 E0= -.16059901E+04 EK= 0.56611E+02 SP= 0.76E+02 SK= 0.64E-01
Information: wavefunction orthogonal band 1210 0.8875
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160583710845E+04 0.16288E+00 -0.15703E+00 2420 0.898E-01 0.644E-01
RMM: 2 -0.160588701224E+04 -0.49904E-01 -0.39526E-01 2901 0.334E-01 0.601E-01
RMM: 3 -0.160650741453E+04 -0.62040E+00 -0.87177E-02 2579 0.158E-01 0.452E+00
RMM: 4 -0.160602614964E+04 0.48126E+00 -0.46592E-02 2458 0.126E-01 0.192E+00
RMM: 5 -0.160601151430E+04 0.14635E-01 -0.21444E-02 2560 0.813E-02 0.231E+00
RMM: 6 -0.160588554859E+04 0.12597E+00 -0.10499E-02 2492 0.581E-02 0.533E-01
RMM: 7 -0.160588280164E+04 0.27470E-02 -0.73757E-03 2570 0.457E-02 0.371E-01
RMM: 8 -0.160588303277E+04 -0.23113E-03 -0.25849E-03 2476 0.299E-02 0.317E-01
RMM: 9 -0.160588496341E+04 -0.19306E-02 -0.23804E-03 2584 0.244E-02 0.388E-01
RMM: 10 -0.160587918849E+04 0.57749E-02 -0.15393E-03 2529 0.235E-02 0.217E-01
RMM: 11 -0.160587944009E+04 -0.25159E-03 -0.11410E-03 2568 0.202E-02 0.205E-01
RMM: 12 -0.160587876917E+04 0.67092E-03 -0.47538E-04 2464 0.141E-02 0.822E-02
RMM: 13 -0.160587857550E+04 0.19367E-03 -0.12975E-04 2313 0.781E-03 0.364E-02
RMM: 14 -0.160587855760E+04 0.17900E-04 -0.43228E-05 1767 0.385E-03 0.227E-02
RMM: 15 -0.160587855686E+04 0.73976E-06 -0.16168E-05 1436 0.242E-03
2237 T= 1534. E= -.14734713E+04 F= -.16058786E+04 E0= -.16058598E+04 EK= 0.56921E+02 SP= 0.75E+02 SK= 0.56E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160606116238E+04 -0.18260E+00 -0.15338E+00 2420 0.886E-01 0.628E-01
RMM: 2 -0.160611565028E+04 -0.54488E-01 -0.40509E-01 2912 0.329E-01 0.620E-01
RMM: 3 -0.160666789024E+04 -0.55224E+00 -0.79443E-02 2581 0.152E-01 0.414E+00
RMM: 4 -0.160630955537E+04 0.35833E+00 -0.48517E-02 2483 0.126E-01 0.238E+00
RMM: 5 -0.160633206739E+04 -0.22512E-01 -0.27494E-02 2526 0.915E-02 0.288E+00
RMM: 6 -0.160610951533E+04 0.22255E+00 -0.15147E-02 2504 0.700E-02 0.601E-01
RMM: 7 -0.160611350452E+04 -0.39892E-02 -0.82160E-03 2605 0.469E-02 0.468E-01
RMM: 8 -0.160611272741E+04 0.77711E-03 -0.44293E-03 2521 0.344E-02 0.569E-01
RMM: 9 -0.160610406632E+04 0.86611E-02 -0.21087E-03 2479 0.282E-02 0.288E-01
RMM: 10 -0.160610349929E+04 0.56703E-03 -0.13157E-03 2497 0.228E-02 0.182E-01
RMM: 11 -0.160610331891E+04 0.18038E-03 -0.78819E-04 2451 0.188E-02 0.142E-01
RMM: 12 -0.160610306489E+04 0.25402E-03 -0.37267E-04 2425 0.133E-02 0.871E-02
RMM: 13 -0.160610298687E+04 0.78016E-04 -0.12384E-04 2305 0.750E-03 0.479E-02
RMM: 14 -0.160610296741E+04 0.19460E-04 -0.47029E-05 1785 0.419E-03 0.274E-02
RMM: 15 -0.160610296245E+04 0.49637E-05 -0.18267E-05 1464 0.267E-03
2238 T= 1551. E= -.14734743E+04 F= -.16061030E+04 E0= -.16060784E+04 EK= 0.57528E+02 SP= 0.75E+02 SK= 0.45E-01
Information: wavefunction orthogonal band 1209 0.8996
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160669352840E+04 -0.59056E+00 -0.14846E+00 2420 0.884E-01 0.675E-01
RMM: 2 -0.160676110262E+04 -0.67574E-01 -0.39698E-01 2908 0.322E-01 0.817E-01
RMM: 3 -0.160726933822E+04 -0.50824E+00 -0.77298E-02 2602 0.149E-01 0.422E+00
RMM: 4 -0.160696538860E+04 0.30395E+00 -0.54908E-02 2492 0.130E-01 0.260E+00
RMM: 5 -0.160710325424E+04 -0.13787E+00 -0.40680E-02 2564 0.105E-01 0.335E+00
RMM: 6 -0.160674372661E+04 0.35953E+00 -0.22311E-02 2533 0.837E-02 0.747E-01
RMM: 7 -0.160674154162E+04 0.21850E-02 -0.85145E-03 2530 0.535E-02 0.474E-01
RMM: 8 -0.160674634140E+04 -0.47998E-02 -0.47248E-03 2532 0.353E-02 0.604E-01
RMM: 9 -0.160673499347E+04 0.11348E-01 -0.23649E-03 2482 0.298E-02 0.285E-01
RMM: 10 -0.160673475447E+04 0.23900E-03 -0.15013E-03 2518 0.235E-02 0.232E-01
RMM: 11 -0.160673434598E+04 0.40849E-03 -0.10100E-03 2516 0.198E-02 0.176E-01
RMM: 12 -0.160673390417E+04 0.44181E-03 -0.50561E-04 2463 0.149E-02 0.962E-02
RMM: 13 -0.160673377986E+04 0.12431E-03 -0.16961E-04 2329 0.892E-03 0.544E-02
RMM: 14 -0.160673375403E+04 0.25833E-04 -0.55280E-05 1962 0.488E-03 0.363E-02
RMM: 15 -0.160673374273E+04 0.11299E-04 -0.24459E-05 1586 0.307E-03 0.201E-02
RMM: 16 -0.160673373870E+04 0.40338E-05 -0.10165E-05 1374 0.203E-03
2239 T= 1576. E= -.14735009E+04 F= -.16067337E+04 E0= -.16067072E+04 EK= 0.58475E+02 SP= 0.75E+02 SK= 0.32E-01
Information: wavefunction orthogonal band 1208 0.8880
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160749265056E+04 -0.75891E+00 -0.15202E+00 2421 0.900E-01 0.711E-01
RMM: 2 -0.160755128314E+04 -0.58633E-01 -0.40429E-01 2919 0.324E-01 0.902E-01
RMM: 3 -0.160818111090E+04 -0.62983E+00 -0.80333E-02 2573 0.155E-01 0.479E+00
RMM: 4 -0.160772576900E+04 0.45534E+00 -0.48712E-02 2474 0.128E-01 0.304E+00
RMM: 5 -0.160765989374E+04 0.65875E-01 -0.24562E-02 2521 0.917E-02 0.169E+00
RMM: 6 -0.160755078739E+04 0.10911E+00 -0.12396E-02 2520 0.623E-02 0.628E-01
RMM: 7 -0.160754167484E+04 0.91125E-02 -0.65521E-03 2541 0.453E-02 0.503E-01
RMM: 8 -0.160754741555E+04 -0.57407E-02 -0.46294E-03 2557 0.345E-02 0.590E-01
RMM: 9 -0.160753535755E+04 0.12058E-01 -0.24428E-03 2517 0.286E-02 0.324E-01
RMM: 10 -0.160753441560E+04 0.94195E-03 -0.16038E-03 2528 0.244E-02 0.213E-01
RMM: 11 -0.160753425015E+04 0.16545E-03 -0.97343E-04 2491 0.201E-02 0.169E-01
RMM: 12 -0.160753397164E+04 0.27851E-03 -0.47779E-04 2458 0.145E-02 0.968E-02
RMM: 13 -0.160753382380E+04 0.14785E-03 -0.16962E-04 2336 0.867E-03 0.632E-02
RMM: 14 -0.160753375940E+04 0.64393E-04 -0.62085E-05 2110 0.519E-03 0.359E-02
RMM: 15 -0.160753375201E+04 0.73905E-05 -0.24693E-05 1587 0.312E-03
2240 T= 1604. E= -.14735290E+04 F= -.16075338E+04 E0= -.16075082E+04 EK= 0.59521E+02 SP= 0.74E+02 SK= 0.16E-01
Information: wavefunction orthogonal band 1206 0.8952
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160806761159E+04 -0.53385E+00 -0.15163E+00 2420 0.902E-01 0.739E-01
RMM: 2 -0.160813965593E+04 -0.72044E-01 -0.38147E-01 2900 0.324E-01 0.108E+00
RMM: 3 -0.160862697323E+04 -0.48732E+00 -0.76567E-02 2599 0.151E-01 0.442E+00
RMM: 4 -0.160828237384E+04 0.34460E+00 -0.56779E-02 2487 0.132E-01 0.237E+00
RMM: 5 -0.160823791126E+04 0.44463E-01 -0.25303E-02 2489 0.963E-02 0.209E+00
RMM: 6 -0.160812431277E+04 0.11360E+00 -0.10564E-02 2504 0.583E-02 0.694E-01
RMM: 7 -0.160811889574E+04 0.54170E-02 -0.72473E-03 2552 0.466E-02 0.545E-01
RMM: 8 -0.160811765895E+04 0.12368E-02 -0.45303E-03 2538 0.345E-02 0.540E-01
RMM: 9 -0.160810817720E+04 0.94817E-02 -0.25410E-03 2514 0.287E-02 0.285E-01
RMM: 10 -0.160810783699E+04 0.34021E-03 -0.15723E-03 2513 0.244E-02 0.253E-01
RMM: 11 -0.160810754726E+04 0.28974E-03 -0.11269E-03 2530 0.208E-02 0.202E-01
RMM: 12 -0.160810694942E+04 0.59784E-03 -0.59817E-04 2489 0.156E-02 0.105E-01
RMM: 13 -0.160810671475E+04 0.23466E-03 -0.20112E-04 2350 0.953E-03 0.537E-02
RMM: 14 -0.160810668283E+04 0.31929E-04 -0.68001E-05 2159 0.536E-03 0.338E-02
RMM: 15 -0.160810667478E+04 0.80430E-05 -0.30120E-05 1643 0.328E-03
2241 T= 1624. E= -.14735572E+04 F= -.16081067E+04 E0= -.16080853E+04 EK= 0.60241E+02 SP= 0.74E+02 SK= 0.42E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160808009155E+04 0.26591E-01 -0.15891E+00 2420 0.913E-01 0.713E-01
RMM: 2 -0.160823259772E+04 -0.15251E+00 -0.39079E-01 2887 0.338E-01 0.212E+00
RMM: 3 -0.160825533346E+04 -0.22736E-01 -0.68211E-02 2620 0.146E-01 0.236E+00
RMM: 4 -0.160829561364E+04 -0.40280E-01 -0.40106E-02 2505 0.113E-01 0.314E+00
RMM: 5 -0.160820424056E+04 0.91373E-01 -0.18559E-02 2496 0.804E-02 0.123E+00
RMM: 6 -0.160813120333E+04 0.73037E-01 -0.77994E-03 2518 0.515E-02 0.562E-01
RMM: 7 -0.160812413820E+04 0.70651E-02 -0.55376E-03 2516 0.429E-02 0.458E-01
RMM: 8 -0.160813188015E+04 -0.77420E-02 -0.44233E-03 2588 0.353E-02 0.531E-01
RMM: 9 -0.160812286481E+04 0.90153E-02 -0.27427E-03 2562 0.274E-02 0.270E-01
RMM: 10 -0.160812115179E+04 0.17130E-02 -0.15894E-03 2508 0.245E-02 0.208E-01
RMM: 11 -0.160812075175E+04 0.40004E-03 -0.78107E-04 2452 0.183E-02 0.149E-01
RMM: 12 -0.160812034176E+04 0.41000E-03 -0.28695E-04 2401 0.115E-02 0.781E-02
RMM: 13 -0.160812026991E+04 0.71847E-04 -0.11350E-04 2318 0.683E-03 0.457E-02
RMM: 14 -0.160812025589E+04 0.14021E-04 -0.44459E-05 1787 0.390E-03 0.342E-02
RMM: 15 -0.160812022870E+04 0.27192E-04 -0.22185E-05 1529 0.277E-03 0.201E-02
RMM: 16 -0.160812022494E+04 0.37533E-05 -0.98333E-06 1374 0.198E-03
2242 T= 1626. E= -.14735529E+04 F= -.16081202E+04 E0= -.16081069E+04 EK= 0.60314E+02 SP= 0.74E+02 SK= 0.20E-04
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160765614340E+04 0.46409E+00 -0.17628E+00 2420 0.951E-01 0.669E-01
RMM: 2 -0.160772611609E+04 -0.69973E-01 -0.44283E-01 2907 0.356E-01 0.123E+00
RMM: 3 -0.160800651138E+04 -0.28040E+00 -0.76398E-02 2590 0.155E-01 0.340E+00
RMM: 4 -0.160800396285E+04 0.25485E-02 -0.48046E-02 2554 0.117E-01 0.358E+00
RMM: 5 -0.160778742882E+04 0.21653E+00 -0.22366E-02 2478 0.875E-02 0.135E+00
RMM: 6 -0.160771301972E+04 0.74409E-01 -0.10113E-02 2508 0.596E-02 0.550E-01
RMM: 7 -0.160770880901E+04 0.42107E-02 -0.58411E-03 2557 0.420E-02 0.442E-01
RMM: 8 -0.160772001759E+04 -0.11209E-01 -0.60141E-03 2634 0.366E-02 0.627E-01
RMM: 9 -0.160770458614E+04 0.15431E-01 -0.38751E-03 2578 0.348E-02 0.404E-01
RMM: 10 -0.160770285063E+04 0.17355E-02 -0.23138E-03 2549 0.289E-02 0.224E-01
RMM: 11 -0.160770273600E+04 0.11463E-03 -0.11685E-03 2472 0.224E-02 0.175E-01
RMM: 12 -0.160770213904E+04 0.59696E-03 -0.52055E-04 2438 0.152E-02 0.913E-02
RMM: 13 -0.160770201663E+04 0.12241E-03 -0.14357E-04 2336 0.827E-03 0.550E-02
RMM: 14 -0.160770197261E+04 0.44024E-04 -0.52612E-05 1919 0.442E-03 0.316E-02
RMM: 15 -0.160770196315E+04 0.94581E-05 -0.19918E-05 1481 0.280E-03
2243 T= 1614. E= -.14735138E+04 F= -.16077020E+04 E0= -.16076986E+04 EK= 0.59864E+02 SP= 0.74E+02 SK= 0.50E-02
Information: wavefunction orthogonal band 1203 0.8894
Information: wavefunction orthogonal band 1207 0.8907
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160733971606E+04 0.36226E+00 -0.17543E+00 2420 0.967E-01 0.686E-01
RMM: 2 -0.160741287337E+04 -0.73157E-01 -0.43679E-01 2904 0.354E-01 0.119E+00
RMM: 3 -0.160777400534E+04 -0.36113E+00 -0.79808E-02 2574 0.158E-01 0.377E+00
RMM: 4 -0.160761449354E+04 0.15951E+00 -0.57659E-02 2591 0.122E-01 0.198E+00
RMM: 5 -0.160765997766E+04 -0.45484E-01 -0.30627E-02 2513 0.934E-02 0.336E+00
RMM: 6 -0.160739048116E+04 0.26950E+00 -0.18432E-02 2523 0.783E-02 0.621E-01
RMM: 7 -0.160739777440E+04 -0.72932E-02 -0.90753E-03 2558 0.534E-02 0.563E-01
RMM: 8 -0.160739237485E+04 0.53996E-02 -0.53846E-03 2537 0.378E-02 0.521E-01
RMM: 9 -0.160738631964E+04 0.60552E-02 -0.25761E-03 2483 0.311E-02 0.309E-01
RMM: 10 -0.160738565470E+04 0.66494E-03 -0.17295E-03 2502 0.259E-02 0.204E-01
RMM: 11 -0.160738558613E+04 0.68575E-04 -0.11698E-03 2519 0.210E-02 0.165E-01
RMM: 12 -0.160738514169E+04 0.44443E-03 -0.64766E-04 2501 0.150E-02 0.129E-01
RMM: 13 -0.160738461424E+04 0.52746E-03 -0.20708E-04 2399 0.959E-03 0.552E-02
RMM: 14 -0.160738456758E+04 0.46656E-04 -0.70647E-05 2139 0.545E-03 0.351E-02
RMM: 15 -0.160738456052E+04 0.70579E-05 -0.29293E-05 1626 0.331E-03
2244 T= 1601. E= -.14734794E+04 F= -.16073846E+04 E0= -.16073915E+04 EK= 0.59401E+02 SP= 0.74E+02 SK= 0.17E-01
Information: wavefunction orthogonal band 1209 0.8795
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160752764192E+04 -0.14307E+00 -0.16074E+00 2420 0.923E-01 0.689E-01
RMM: 2 -0.160759090187E+04 -0.63260E-01 -0.41575E-01 2919 0.338E-01 0.104E+00
RMM: 3 -0.160798912999E+04 -0.39823E+00 -0.80614E-02 2541 0.159E-01 0.391E+00
RMM: 4 -0.160763998652E+04 0.34914E+00 -0.40195E-02 2493 0.115E-01 0.130E+00
RMM: 5 -0.160759022872E+04 0.49758E-01 -0.15699E-02 2511 0.754E-02 0.702E-01
RMM: 6 -0.160765466816E+04 -0.64439E-01 -0.98447E-03 2597 0.496E-02 0.188E+00
RMM: 7 -0.160757703224E+04 0.77636E-01 -0.60602E-03 2517 0.427E-02 0.467E-01
RMM: 8 -0.160758417272E+04 -0.71405E-02 -0.46780E-03 2583 0.369E-02 0.514E-01
RMM: 9 -0.160757338711E+04 0.10786E-01 -0.29798E-03 2561 0.284E-02 0.316E-01
RMM: 10 -0.160757138899E+04 0.19981E-02 -0.15583E-03 2508 0.245E-02 0.190E-01
RMM: 11 -0.160757151616E+04 -0.12717E-03 -0.87370E-04 2481 0.190E-02 0.160E-01
RMM: 12 -0.160757097550E+04 0.54066E-03 -0.40832E-04 2459 0.128E-02 0.916E-02
RMM: 13 -0.160757074477E+04 0.23073E-03 -0.12380E-04 2316 0.723E-03 0.470E-02
RMM: 14 -0.160757068592E+04 0.58854E-04 -0.47561E-05 1827 0.427E-03 0.265E-02
RMM: 15 -0.160757068020E+04 0.57183E-05 -0.18122E-05 1441 0.266E-03
2245 T= 1599. E= -.14734821E+04 F= -.16075707E+04 E0= -.16075870E+04 EK= 0.59305E+02 SP= 0.75E+02 SK= 0.34E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160811831741E+04 -0.54763E+00 -0.15688E+00 2421 0.895E-01 0.690E-01
RMM: 2 -0.160816368991E+04 -0.45372E-01 -0.43090E-01 2930 0.331E-01 0.548E-01
RMM: 3 -0.160909400581E+04 -0.93032E+00 -0.10177E-01 2552 0.172E-01 0.555E+00
RMM: 4 -0.160823078158E+04 0.86322E+00 -0.50807E-02 2458 0.134E-01 0.144E+00
RMM: 5 -0.160834046670E+04 -0.10969E+00 -0.26499E-02 2591 0.879E-02 0.255E+00
RMM: 6 -0.160817809484E+04 0.16237E+00 -0.13473E-02 2494 0.653E-02 0.848E-01
RMM: 7 -0.160816720512E+04 0.10890E-01 -0.57855E-03 2473 0.478E-02 0.417E-01
RMM: 8 -0.160817445144E+04 -0.72463E-02 -0.49324E-03 2571 0.363E-02 0.533E-01
RMM: 9 -0.160816508836E+04 0.93631E-02 -0.26933E-03 2537 0.280E-02 0.252E-01
RMM: 10 -0.160816422476E+04 0.86360E-03 -0.15010E-03 2530 0.219E-02 0.177E-01
RMM: 11 -0.160816454607E+04 -0.32130E-03 -0.14533E-03 2637 0.194E-02 0.206E-01
RMM: 12 -0.160816292443E+04 0.16216E-02 -0.60586E-04 2480 0.157E-02 0.897E-02
RMM: 13 -0.160816277121E+04 0.15322E-03 -0.18764E-04 2370 0.908E-03 0.501E-02
RMM: 14 -0.160816275507E+04 0.16134E-04 -0.66115E-05 2042 0.486E-03 0.350E-02
RMM: 15 -0.160816274657E+04 0.85036E-05 -0.23770E-05 1553 0.295E-03
2246 T= 1604. E= -.14735113E+04 F= -.16081627E+04 E0= -.16081869E+04 EK= 0.59492E+02 SP= 0.75E+02 SK= 0.58E-01
Information: wavefunction orthogonal band 1207 0.8834
Information: wavefunction orthogonal band 1210 0.8974
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160865806048E+04 -0.49531E+00 -0.14732E+00 2421 0.871E-01 0.719E-01
RMM: 2 -0.160871177140E+04 -0.53711E-01 -0.38703E-01 2903 0.319E-01 0.104E+00
RMM: 3 -0.160919835394E+04 -0.48658E+00 -0.86603E-02 2524 0.165E-01 0.453E+00
RMM: 4 -0.160892167101E+04 0.27668E+00 -0.55709E-02 2515 0.126E-01 0.185E+00
RMM: 5 -0.160880171561E+04 0.11996E+00 -0.21680E-02 2496 0.895E-02 0.202E+00
RMM: 6 -0.160871385969E+04 0.87856E-01 -0.10103E-02 2560 0.550E-02 0.783E-01
RMM: 7 -0.160870045381E+04 0.13406E-01 -0.55794E-03 2483 0.465E-02 0.360E-01
RMM: 8 -0.160871002582E+04 -0.95720E-02 -0.39423E-03 2571 0.324E-02 0.537E-01
RMM: 9 -0.160869939132E+04 0.10634E-01 -0.24088E-03 2540 0.270E-02 0.263E-01
RMM: 10 -0.160869856191E+04 0.82941E-03 -0.16367E-03 2558 0.228E-02 0.177E-01
RMM: 11 -0.160869801648E+04 0.54543E-03 -0.80525E-04 2474 0.181E-02 0.142E-01
RMM: 12 -0.160869777447E+04 0.24201E-03 -0.32503E-04 2419 0.123E-02 0.875E-02
RMM: 13 -0.160869762392E+04 0.15055E-03 -0.10202E-04 2312 0.675E-03 0.391E-02
RMM: 14 -0.160869761383E+04 0.10097E-04 -0.41247E-05 1749 0.391E-03 0.258E-02
RMM: 15 -0.160869761332E+04 0.50743E-06 -0.18730E-05 1449 0.261E-03
2247 T= 1604. E= -.14735429E+04 F= -.16086976E+04 E0= -.16087265E+04 EK= 0.59518E+02 SP= 0.76E+02 SK= 0.89E-01
Information: wavefunction orthogonal band 1209 0.8593
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160865080714E+04 0.46807E-01 -0.14299E+00 2420 0.866E-01 0.710E-01
RMM: 2 -0.160868833322E+04 -0.37526E-01 -0.35062E-01 2895 0.316E-01 0.585E-01
RMM: 3 -0.160971024889E+04 -0.10219E+01 -0.10670E-01 2539 0.177E-01 0.627E+00
RMM: 4 -0.160876514174E+04 0.94511E+00 -0.48379E-02 2463 0.132E-01 0.180E+00
RMM: 5 -0.160879512045E+04 -0.29979E-01 -0.21974E-02 2552 0.862E-02 0.192E+00
RMM: 6 -0.160871643991E+04 0.78681E-01 -0.12542E-02 2524 0.607E-02 0.723E-01
RMM: 7 -0.160869180553E+04 0.24634E-01 -0.67572E-03 2512 0.470E-02 0.440E-01
RMM: 8 -0.160869711385E+04 -0.53083E-02 -0.40416E-03 2555 0.343E-02 0.443E-01
RMM: 9 -0.160868975412E+04 0.73597E-02 -0.24560E-03 2542 0.262E-02 0.335E-01
RMM: 10 -0.160868760087E+04 0.21532E-02 -0.14317E-03 2508 0.232E-02 0.220E-01
RMM: 11 -0.160868742528E+04 0.17559E-03 -0.94595E-04 2513 0.194E-02 0.157E-01
RMM: 12 -0.160868710880E+04 0.31647E-03 -0.46148E-04 2459 0.140E-02 0.974E-02
RMM: 13 -0.160868693735E+04 0.17145E-03 -0.15034E-04 2337 0.849E-03 0.469E-02
RMM: 14 -0.160868692422E+04 0.13134E-04 -0.56867E-05 2000 0.471E-03 0.329E-02
RMM: 15 -0.160868691416E+04 0.10053E-04 -0.24050E-05 1582 0.299E-03 0.212E-02
RMM: 16 -0.160868691082E+04 0.33403E-05 -0.92098E-06 1371 0.193E-03
2248 T= 1588. E= -.14735536E+04 F= -.16086869E+04 E0= -.16087161E+04 EK= 0.58920E+02 SP= 0.76E+02 SK= 0.12E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160788687393E+04 0.80004E+00 -0.14723E+00 2420 0.876E-01 0.673E-01
RMM: 2 -0.160792562011E+04 -0.38746E-01 -0.36238E-01 2889 0.323E-01 0.557E-01
RMM: 3 -0.160877279085E+04 -0.84717E+00 -0.98280E-02 2532 0.171E-01 0.552E+00
RMM: 4 -0.160796112701E+04 0.81166E+00 -0.45641E-02 2459 0.130E-01 0.119E+00
RMM: 5 -0.160792915721E+04 0.31970E-01 -0.16247E-02 2527 0.801E-02 0.506E-01
RMM: 6 -0.160798044360E+04 -0.51286E-01 -0.87870E-03 2600 0.485E-02 0.142E+00
RMM: 7 -0.160792770743E+04 0.52736E-01 -0.35708E-03 2488 0.324E-02 0.476E-01
RMM: 8 -0.160793472388E+04 -0.70164E-02 -0.36814E-03 2618 0.319E-02 0.466E-01
RMM: 9 -0.160792811639E+04 0.66075E-02 -0.23270E-03 2586 0.249E-02 0.325E-01
RMM: 10 -0.160792523624E+04 0.28801E-02 -0.15721E-03 2578 0.229E-02 0.189E-01
RMM: 11 -0.160792488167E+04 0.35457E-03 -0.85958E-04 2495 0.186E-02 0.124E-01
RMM: 12 -0.160792470072E+04 0.18096E-03 -0.37348E-04 2440 0.127E-02 0.863E-02
RMM: 13 -0.160792452695E+04 0.17376E-03 -0.11479E-04 2313 0.724E-03 0.484E-02
RMM: 14 -0.160792447959E+04 0.47365E-04 -0.39484E-05 1785 0.414E-03 0.298E-02
RMM: 15 -0.160792447372E+04 0.58663E-05 -0.15234E-05 1388 0.255E-03
2249 T= 1551. E= -.14735325E+04 F= -.16079245E+04 E0= -.16079501E+04 EK= 0.57527E+02 SP= 0.77E+02 SK= 0.15E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160658459772E+04 0.13399E+01 -0.14940E+00 2420 0.874E-01 0.635E-01
RMM: 2 -0.160667389952E+04 -0.89302E-01 -0.37968E-01 2885 0.328E-01 0.139E+00
RMM: 3 -0.160680614649E+04 -0.13225E+00 -0.64671E-02 2623 0.141E-01 0.267E+00
RMM: 4 -0.160670502388E+04 0.10112E+00 -0.26684E-02 2494 0.991E-02 0.166E+00
RMM: 5 -0.160669308658E+04 0.11937E-01 -0.13959E-02 2529 0.652E-02 0.162E+00
RMM: 6 -0.160663087792E+04 0.62209E-01 -0.79547E-03 2480 0.533E-02 0.568E-01
RMM: 7 -0.160663133361E+04 -0.45569E-03 -0.40458E-03 2536 0.356E-02 0.423E-01
RMM: 8 -0.160663590771E+04 -0.45741E-02 -0.41550E-03 2630 0.321E-02 0.523E-01
RMM: 9 -0.160662748741E+04 0.84203E-02 -0.34847E-03 2657 0.288E-02 0.269E-01
RMM: 10 -0.160662469997E+04 0.27874E-02 -0.16623E-03 2529 0.242E-02 0.200E-01
RMM: 11 -0.160662412134E+04 0.57863E-03 -0.81847E-04 2462 0.187E-02 0.124E-01
RMM: 12 -0.160662388376E+04 0.23758E-03 -0.29198E-04 2409 0.117E-02 0.906E-02
RMM: 13 -0.160662378025E+04 0.10351E-03 -0.93100E-05 2288 0.662E-03 0.428E-02
RMM: 14 -0.160662376656E+04 0.13689E-04 -0.32907E-05 1692 0.374E-03 0.269E-02
RMM: 15 -0.160662376001E+04 0.65549E-05 -0.14804E-05 1396 0.245E-03
2250 T= 1498. E= -.14734887E+04 F= -.16066238E+04 E0= -.16066440E+04 EK= 0.55590E+02 SP= 0.77E+02 SK= 0.16E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160528318268E+04 0.13406E+01 -0.14961E+00 2420 0.868E-01 0.593E-01
RMM: 2 -0.160541952916E+04 -0.13635E+00 -0.38742E-01 2909 0.326E-01 0.191E+00
RMM: 3 -0.160540167658E+04 0.17853E-01 -0.59597E-02 2635 0.137E-01 0.183E+00
RMM: 4 -0.160548160489E+04 -0.79928E-01 -0.38879E-02 2531 0.108E-01 0.299E+00
RMM: 5 -0.160544936070E+04 0.32244E-01 -0.21988E-02 2519 0.828E-02 0.162E+00
RMM: 6 -0.160533571882E+04 0.11364E+00 -0.93796E-03 2491 0.569E-02 0.583E-01
RMM: 7 -0.160532808239E+04 0.76364E-02 -0.50518E-03 2514 0.411E-02 0.459E-01
RMM: 8 -0.160533317266E+04 -0.50903E-02 -0.44909E-03 2594 0.340E-02 0.579E-01
RMM: 9 -0.160532289902E+04 0.10274E-01 -0.23686E-03 2531 0.293E-02 0.218E-01
RMM: 10 -0.160532311598E+04 -0.21696E-03 -0.13742E-03 2507 0.233E-02 0.212E-01
RMM: 11 -0.160532259206E+04 0.52391E-03 -0.72679E-04 2465 0.176E-02 0.138E-01
RMM: 12 -0.160532232752E+04 0.26454E-03 -0.29135E-04 2405 0.115E-02 0.678E-02
RMM: 13 -0.160532226197E+04 0.65560E-04 -0.85479E-05 2279 0.623E-03 0.309E-02
RMM: 14 -0.160532225800E+04 0.39662E-05 -0.39302E-05 1704 0.337E-03
2251 T= 1447. E= -.14734344E+04 F= -.16053223E+04 E0= -.16053369E+04 EK= 0.53687E+02 SP= 0.78E+02 SK= 0.15E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160460882639E+04 0.71344E+00 -0.14481E+00 2420 0.845E-01 0.593E-01
RMM: 2 -0.160479957628E+04 -0.19075E+00 -0.40468E-01 2928 0.321E-01 0.226E+00
RMM: 3 -0.160469532221E+04 0.10425E+00 -0.57292E-02 2614 0.135E-01 0.147E+00
RMM: 4 -0.160481732133E+04 -0.12200E+00 -0.44032E-02 2545 0.110E-01 0.264E+00
RMM: 5 -0.160482180581E+04 -0.44845E-02 -0.25643E-02 2543 0.854E-02 0.203E+00
RMM: 6 -0.160466046777E+04 0.16134E+00 -0.11746E-02 2499 0.632E-02 0.650E-01
RMM: 7 -0.160465517481E+04 0.52930E-02 -0.59933E-03 2528 0.449E-02 0.387E-01
RMM: 8 -0.160466255018E+04 -0.73754E-02 -0.47866E-03 2585 0.341E-02 0.582E-01
RMM: 9 -0.160465011450E+04 0.12436E-01 -0.26249E-03 2526 0.304E-02 0.231E-01
RMM: 10 -0.160464931786E+04 0.79664E-03 -0.12982E-03 2463 0.238E-02 0.139E-01
RMM: 11 -0.160464928042E+04 0.37435E-04 -0.61598E-04 2444 0.162E-02 0.144E-01
RMM: 12 -0.160464902693E+04 0.25349E-03 -0.24001E-04 2356 0.105E-02 0.720E-02
RMM: 13 -0.160464896089E+04 0.66039E-04 -0.84645E-05 2243 0.586E-03 0.325E-02
RMM: 14 -0.160464894904E+04 0.11853E-04 -0.38179E-05 1701 0.338E-03 0.216E-02
RMM: 15 -0.160464894608E+04 0.29627E-05 -0.13870E-05 1401 0.228E-03
2252 T= 1414. E= -.14734126E+04 F= -.16046489E+04 E0= -.16046598E+04 EK= 0.52445E+02 SP= 0.79E+02 SK= 0.12E+00
Information: wavefunction orthogonal band 1204 0.8997
Information: wavefunction orthogonal band 1208 0.8939
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160481555654E+04 -0.16661E+00 -0.13075E+00 2420 0.793E-01 0.527E-01
RMM: 2 -0.160486596956E+04 -0.50413E-01 -0.38107E-01 2951 0.303E-01 0.758E-01
RMM: 3 -0.160509124734E+04 -0.22528E+00 -0.55392E-02 2588 0.132E-01 0.287E+00
RMM: 4 -0.160492952296E+04 0.16172E+00 -0.29879E-02 2474 0.101E-01 0.198E+00
RMM: 5 -0.160498805512E+04 -0.58532E-01 -0.16786E-02 2537 0.729E-02 0.199E+00
RMM: 6 -0.160486130548E+04 0.12675E+00 -0.79907E-03 2544 0.509E-02 0.479E-01
RMM: 7 -0.160486022046E+04 0.10850E-02 -0.36930E-03 2474 0.374E-02 0.393E-01
RMM: 8 -0.160486482122E+04 -0.46008E-02 -0.32061E-03 2581 0.284E-02 0.479E-01
RMM: 9 -0.160485680173E+04 0.80195E-02 -0.21406E-03 2572 0.250E-02 0.261E-01
RMM: 10 -0.160485558039E+04 0.12213E-02 -0.10249E-03 2498 0.199E-02 0.177E-01
RMM: 11 -0.160485524099E+04 0.33939E-03 -0.60443E-04 2461 0.163E-02 0.116E-01
RMM: 12 -0.160485510079E+04 0.14021E-03 -0.23722E-04 2407 0.107E-02 0.836E-02
RMM: 13 -0.160485501839E+04 0.82393E-04 -0.79935E-05 2252 0.599E-03 0.316E-02
RMM: 14 -0.160485501013E+04 0.82654E-05 -0.29297E-05 1617 0.315E-03
2253 T= 1405. E= -.14734290E+04 F= -.16048550E+04 E0= -.16048646E+04 EK= 0.52126E+02 SP= 0.79E+02 SK= 0.90E-01
Information: wavefunction orthogonal band 1201 0.8999
Information: wavefunction orthogonal band 1209 0.8827
Information: wavefunction orthogonal band 1210 0.8881
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160561159377E+04 -0.75658E+00 -0.11684E+00 2421 0.766E-01 0.570E-01
RMM: 2 -0.160566836080E+04 -0.56767E-01 -0.32853E-01 2930 0.287E-01 0.965E-01
RMM: 3 -0.160588166823E+04 -0.21331E+00 -0.50545E-02 2604 0.125E-01 0.304E+00
RMM: 4 -0.160578355892E+04 0.98109E-01 -0.34427E-02 2516 0.102E-01 0.235E+00
RMM: 5 -0.160573886521E+04 0.44694E-01 -0.18264E-02 2534 0.754E-02 0.149E+00
RMM: 6 -0.160565765443E+04 0.81211E-01 -0.96508E-03 2513 0.551E-02 0.643E-01
RMM: 7 -0.160564686649E+04 0.10788E-01 -0.41754E-03 2495 0.384E-02 0.308E-01
RMM: 8 -0.160566205527E+04 -0.15189E-01 -0.42706E-03 2609 0.320E-02 0.598E-01
RMM: 9 -0.160564606559E+04 0.15990E-01 -0.23258E-03 2552 0.257E-02 0.212E-01
RMM: 10 -0.160564523013E+04 0.83546E-03 -0.10228E-03 2476 0.203E-02 0.145E-01
RMM: 11 -0.160564532800E+04 -0.97874E-04 -0.68896E-04 2520 0.160E-02 0.172E-01
RMM: 12 -0.160564496061E+04 0.36739E-03 -0.28859E-04 2396 0.116E-02 0.639E-02
RMM: 13 -0.160564492795E+04 0.32665E-04 -0.92549E-05 2272 0.637E-03 0.385E-02
RMM: 14 -0.160564491167E+04 0.16280E-04 -0.34566E-05 1653 0.353E-03 0.217E-02
RMM: 15 -0.160564490940E+04 0.22650E-05 -0.12715E-05 1382 0.216E-03
2254 T= 1414. E= -.14734698E+04 F= -.16056449E+04 E0= -.16056546E+04 EK= 0.52449E+02 SP= 0.80E+02 SK= 0.62E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160638609493E+04 -0.74118E+00 -0.11819E+00 2421 0.778E-01 0.626E-01
RMM: 2 -0.160643463829E+04 -0.48543E-01 -0.31670E-01 2904 0.288E-01 0.101E+00
RMM: 3 -0.160673252905E+04 -0.29789E+00 -0.58768E-02 2538 0.137E-01 0.349E+00
RMM: 4 -0.160677969467E+04 -0.47166E-01 -0.49908E-02 2590 0.112E-01 0.352E+00
RMM: 5 -0.160654136343E+04 0.23833E+00 -0.22626E-02 2502 0.868E-02 0.169E+00
RMM: 6 -0.160642752664E+04 0.11384E+00 -0.11257E-02 2515 0.610E-02 0.538E-01
RMM: 7 -0.160642369043E+04 0.38362E-02 -0.67057E-03 2530 0.458E-02 0.443E-01
RMM: 8 -0.160643006505E+04 -0.63746E-02 -0.44601E-03 2566 0.347E-02 0.546E-01
RMM: 9 -0.160641937229E+04 0.10693E-01 -0.23214E-03 2518 0.270E-02 0.215E-01
RMM: 10 -0.160641882427E+04 0.54803E-03 -0.10468E-03 2469 0.204E-02 0.185E-01
RMM: 11 -0.160641887029E+04 -0.46021E-04 -0.61927E-04 2463 0.164E-02 0.138E-01
RMM: 12 -0.160641848990E+04 0.38038E-03 -0.34560E-04 2449 0.118E-02 0.944E-02
RMM: 13 -0.160641826834E+04 0.22156E-03 -0.11201E-04 2303 0.730E-03 0.312E-02
RMM: 14 -0.160641825779E+04 0.10549E-04 -0.41258E-05 1722 0.363E-03 0.203E-02
RMM: 15 -0.160641825704E+04 0.75328E-06 -0.12312E-05 1378 0.213E-03
2255 T= 1424. E= -.14735069E+04 F= -.16064183E+04 E0= -.16064284E+04 EK= 0.52831E+02 SP= 0.80E+02 SK= 0.42E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160662101041E+04 -0.20275E+00 -0.12167E+00 2421 0.774E-01 0.620E-01
RMM: 2 -0.160670356570E+04 -0.82555E-01 -0.34491E-01 2914 0.296E-01 0.139E+00
RMM: 3 -0.160681757789E+04 -0.11401E+00 -0.52042E-02 2631 0.127E-01 0.252E+00
RMM: 4 -0.160670844850E+04 0.10913E+00 -0.20481E-02 2521 0.847E-02 0.126E+00
RMM: 5 -0.160669528286E+04 0.13166E-01 -0.92134E-03 2552 0.537E-02 0.110E+00
RMM: 6 -0.160666608249E+04 0.29200E-01 -0.67997E-03 2559 0.433E-02 0.511E-01
RMM: 7 -0.160666018754E+04 0.58949E-02 -0.33978E-03 2502 0.337E-02 0.407E-01
RMM: 8 -0.160666277317E+04 -0.25856E-02 -0.24683E-03 2550 0.275E-02 0.400E-01
RMM: 9 -0.160665887006E+04 0.39031E-02 -0.16339E-03 2555 0.210E-02 0.274E-01
RMM: 10 -0.160665662941E+04 0.22407E-02 -0.10757E-03 2534 0.200E-02 0.183E-01
RMM: 11 -0.160665635796E+04 0.27145E-03 -0.52869E-04 2464 0.152E-02 0.137E-01
RMM: 12 -0.160665615817E+04 0.19979E-03 -0.22468E-04 2334 0.102E-02 0.600E-02
RMM: 13 -0.160665612111E+04 0.37060E-04 -0.68686E-05 2168 0.570E-03 0.323E-02
RMM: 14 -0.160665611166E+04 0.94561E-05 -0.23905E-05 1570 0.303E-03
2256 T= 1422. E= -.14735247E+04 F= -.16066561E+04 E0= -.16066684E+04 EK= 0.52761E+02 SP= 0.80E+02 SK= 0.26E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160605610587E+04 0.60002E+00 -0.12813E+00 2421 0.777E-01 0.576E-01
RMM: 2 -0.160609795434E+04 -0.41848E-01 -0.37047E-01 2935 0.306E-01 0.502E-01
RMM: 3 -0.160670585348E+04 -0.60790E+00 -0.74363E-02 2576 0.146E-01 0.446E+00
RMM: 4 -0.160618151084E+04 0.52434E+00 -0.36766E-02 2451 0.114E-01 0.182E+00
RMM: 5 -0.160617435791E+04 0.71529E-02 -0.16242E-02 2567 0.726E-02 0.160E+00
RMM: 6 -0.160610544126E+04 0.68917E-01 -0.91787E-03 2567 0.501E-02 0.583E-01
RMM: 7 -0.160610067173E+04 0.47695E-02 -0.46292E-03 2516 0.389E-02 0.393E-01
RMM: 8 -0.160610440052E+04 -0.37288E-02 -0.34567E-03 2566 0.297E-02 0.509E-01
RMM: 9 -0.160609546669E+04 0.89338E-02 -0.16912E-03 2502 0.243E-02 0.217E-01
RMM: 10 -0.160609501937E+04 0.44731E-03 -0.91015E-04 2479 0.193E-02 0.152E-01
RMM: 11 -0.160609507163E+04 -0.52260E-04 -0.58899E-04 2472 0.159E-02 0.130E-01
RMM: 12 -0.160609483109E+04 0.24054E-03 -0.28515E-04 2429 0.114E-02 0.711E-02
RMM: 13 -0.160609476107E+04 0.70023E-04 -0.92481E-05 2291 0.619E-03 0.434E-02
RMM: 14 -0.160609473200E+04 0.29071E-04 -0.35256E-05 1684 0.369E-03 0.233E-02
RMM: 15 -0.160609472971E+04 0.22932E-05 -0.14180E-05 1377 0.237E-03
2257 T= 1401. E= -.14735249E+04 F= -.16060947E+04 E0= -.16061117E+04 EK= 0.51979E+02 SP= 0.81E+02 SK= 0.13E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160474799755E+04 0.13467E+01 -0.14164E+00 2422 0.809E-01 0.555E-01
RMM: 2 -0.160480444149E+04 -0.56444E-01 -0.41776E-01 2935 0.324E-01 0.928E-01
RMM: 3 -0.160505153567E+04 -0.24709E+00 -0.62478E-02 2579 0.141E-01 0.320E+00
RMM: 4 -0.160498679881E+04 0.64737E-01 -0.42486E-02 2574 0.108E-01 0.281E+00
RMM: 5 -0.160496814055E+04 0.18658E-01 -0.24802E-02 2528 0.877E-02 0.195E+00
RMM: 6 -0.160479777409E+04 0.17037E+00 -0.87953E-03 2476 0.562E-02 0.483E-01
RMM: 7 -0.160479426415E+04 0.35099E-02 -0.56470E-03 2544 0.426E-02 0.349E-01
RMM: 8 -0.160479371157E+04 0.55257E-03 -0.17886E-03 2467 0.258E-02 0.280E-01
RMM: 9 -0.160479722153E+04 -0.35100E-02 -0.16802E-03 2569 0.212E-02 0.340E-01
RMM: 10 -0.160479280909E+04 0.44124E-02 -0.16525E-03 2656 0.218E-02 0.233E-01
RMM: 11 -0.160479202696E+04 0.78213E-03 -0.72462E-04 2490 0.173E-02 0.165E-01
RMM: 12 -0.160479170397E+04 0.32299E-03 -0.30445E-04 2402 0.118E-02 0.661E-02
RMM: 13 -0.160479164344E+04 0.60531E-04 -0.10026E-04 2293 0.660E-03 0.337E-02
RMM: 14 -0.160479163487E+04 0.85733E-05 -0.39706E-05 1709 0.363E-03
2258 T= 1363. E= -.14734924E+04 F= -.16047916E+04 E0= -.16048147E+04 EK= 0.50576E+02 SP= 0.81E+02 SK= 0.24E-02
Information: wavefunction orthogonal band 1209 0.8974
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160317582084E+04 0.16158E+01 -0.14624E+00 2421 0.837E-01 0.567E-01
RMM: 2 -0.160322554975E+04 -0.49729E-01 -0.42385E-01 2941 0.329E-01 0.692E-01
RMM: 3 -0.160354911651E+04 -0.32357E+00 -0.71690E-02 2555 0.151E-01 0.364E+00
RMM: 4 -0.160336069220E+04 0.18842E+00 -0.38972E-02 2534 0.105E-01 0.144E+00
RMM: 5 -0.160339422519E+04 -0.33533E-01 -0.21700E-02 2552 0.801E-02 0.268E+00
RMM: 6 -0.160323821003E+04 0.15602E+00 -0.11413E-02 2500 0.600E-02 0.783E-01
RMM: 7 -0.160322506983E+04 0.13140E-01 -0.62870E-03 2515 0.470E-02 0.348E-01
RMM: 8 -0.160323246540E+04 -0.73956E-02 -0.47426E-03 2585 0.341E-02 0.528E-01
RMM: 9 -0.160322109145E+04 0.11374E-01 -0.22298E-03 2498 0.273E-02 0.232E-01
RMM: 10 -0.160322069039E+04 0.40105E-03 -0.10355E-03 2444 0.213E-02 0.166E-01
RMM: 11 -0.160322074697E+04 -0.56576E-04 -0.79733E-04 2546 0.164E-02 0.182E-01
RMM: 12 -0.160322012875E+04 0.61822E-03 -0.35607E-04 2449 0.124E-02 0.659E-02
RMM: 13 -0.160322007436E+04 0.54389E-04 -0.11339E-04 2301 0.693E-03 0.416E-02
RMM: 14 -0.160322005357E+04 0.20790E-04 -0.41672E-05 1721 0.375E-03 0.209E-02
RMM: 15 -0.160322004898E+04 0.45970E-05 -0.13350E-05 1385 0.222E-03
2259 T= 1322. E= -.14734402E+04 F= -.16032200E+04 E0= -.16032482E+04 EK= 0.49039E+02 SP= 0.81E+02 SK= 0.15E-02
Information: wavefunction orthogonal band 1210 0.8816
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160201741598E+04 0.12026E+01 -0.14055E+00 2421 0.827E-01 0.563E-01
RMM: 2 -0.160215825031E+04 -0.14083E+00 -0.41124E-01 2940 0.323E-01 0.197E+00
RMM: 3 -0.160211677506E+04 0.41475E-01 -0.56475E-02 2597 0.136E-01 0.143E+00
RMM: 4 -0.160263932801E+04 -0.52255E+00 -0.49024E-02 2596 0.109E-01 0.446E+00
RMM: 5 -0.160208125594E+04 0.55807E+00 -0.25964E-02 2502 0.913E-02 0.791E-01
RMM: 6 -0.160207017433E+04 0.11082E-01 -0.10024E-02 2548 0.586E-02 0.520E-01
RMM: 7 -0.160206315716E+04 0.70172E-02 -0.46991E-03 2512 0.392E-02 0.387E-01
RMM: 8 -0.160207420445E+04 -0.11047E-01 -0.42331E-03 2588 0.332E-02 0.566E-01
RMM: 9 -0.160206079567E+04 0.13409E-01 -0.23521E-03 2544 0.264E-02 0.217E-01
RMM: 10 -0.160205983338E+04 0.96229E-03 -0.10431E-03 2468 0.207E-02 0.150E-01
RMM: 11 -0.160205981146E+04 0.21921E-04 -0.51860E-04 2428 0.151E-02 0.994E-02
RMM: 12 -0.160205962778E+04 0.18369E-03 -0.23024E-04 2380 0.964E-03 0.726E-02
RMM: 13 -0.160205952537E+04 0.10241E-03 -0.70604E-05 2118 0.545E-03 0.307E-02
RMM: 14 -0.160205951697E+04 0.83983E-05 -0.29233E-05 1633 0.313E-03
2260 T= 1295. E= -.14734098E+04 F= -.16020595E+04 E0= -.16020897E+04 EK= 0.48034E+02 SP= 0.81E+02 SK= 0.21E-01
Information: wavefunction orthogonal band 1203 0.8851
Information: wavefunction orthogonal band 1205 0.8545
Information: wavefunction orthogonal band 1206 0.8847
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160172798179E+04 0.33154E+00 -0.12319E+00 2420 0.788E-01 0.553E-01
RMM: 2 -0.160178969230E+04 -0.61711E-01 -0.34154E-01 2933 0.299E-01 0.995E-01
RMM: 3 -0.160194700680E+04 -0.15731E+00 -0.52251E-02 2617 0.127E-01 0.254E+00
RMM: 4 -0.160200080965E+04 -0.53803E-01 -0.34526E-02 2575 0.986E-02 0.226E+00
RMM: 5 -0.160181002448E+04 0.19079E+00 -0.14617E-02 2490 0.697E-02 0.149E+00
RMM: 6 -0.160177113624E+04 0.38888E-01 -0.10008E-02 2530 0.555E-02 0.590E-01
RMM: 7 -0.160176479673E+04 0.63395E-02 -0.34650E-03 2471 0.369E-02 0.316E-01
RMM: 8 -0.160176402256E+04 0.77418E-03 -0.17815E-03 2468 0.263E-02 0.220E-01
RMM: 9 -0.160176499028E+04 -0.96772E-03 -0.13546E-03 2543 0.219E-02 0.180E-01
RMM: 10 -0.160176815146E+04 -0.31612E-02 -0.16790E-03 2705 0.188E-02 0.301E-01
RMM: 11 -0.160176386900E+04 0.42825E-02 -0.10096E-03 2581 0.176E-02 0.162E-01
RMM: 12 -0.160176328611E+04 0.58288E-03 -0.37470E-04 2422 0.120E-02 0.607E-02
RMM: 13 -0.160176323489E+04 0.51221E-04 -0.97160E-05 2255 0.653E-03 0.334E-02
RMM: 14 -0.160176322306E+04 0.11836E-04 -0.42324E-05 1739 0.343E-03 0.188E-02
RMM: 15 -0.160176322118E+04 0.18794E-05 -0.11932E-05 1388 0.213E-03
2261 T= 1294. E= -.14734122E+04 F= -.16017632E+04 E0= -.16017929E+04 EK= 0.48023E+02 SP= 0.80E+02 SK= 0.66E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160231736004E+04 -0.55414E+00 -0.12201E+00 2423 0.774E-01 0.554E-01
RMM: 2 -0.160236761184E+04 -0.50252E-01 -0.34362E-01 2946 0.296E-01 0.896E-01
RMM: 3 -0.160259370125E+04 -0.22609E+00 -0.52218E-02 2598 0.128E-01 0.299E+00
RMM: 4 -0.160243431765E+04 0.15938E+00 -0.23925E-02 2502 0.915E-02 0.205E+00
RMM: 5 -0.160239875565E+04 0.35562E-01 -0.12032E-02 2523 0.638E-02 0.110E+00
RMM: 6 -0.160236222094E+04 0.36535E-01 -0.60782E-03 2551 0.441E-02 0.466E-01
RMM: 7 -0.160235675799E+04 0.54629E-02 -0.31717E-03 2497 0.322E-02 0.407E-01
RMM: 8 -0.160235385322E+04 0.29048E-02 -0.15996E-03 2469 0.248E-02 0.248E-01
RMM: 9 -0.160235797627E+04 -0.41231E-02 -0.16886E-03 2617 0.217E-02 0.335E-01
RMM: 10 -0.160235387954E+04 0.40967E-02 -0.14755E-03 2634 0.201E-02 0.187E-01
RMM: 11 -0.160235292806E+04 0.95148E-03 -0.62435E-04 2488 0.156E-02 0.955E-02
RMM: 12 -0.160235274168E+04 0.18637E-03 -0.23269E-04 2415 0.937E-03 0.644E-02
RMM: 13 -0.160235258384E+04 0.15784E-03 -0.72532E-05 2164 0.541E-03 0.337E-02
RMM: 14 -0.160235256728E+04 0.16561E-04 -0.23902E-05 1569 0.302E-03 0.196E-02
RMM: 15 -0.160235256338E+04 0.39014E-05 -0.92885E-06 1374 0.192E-03
2262 T= 1322. E= -.14734357E+04 F= -.16023526E+04 E0= -.16023801E+04 EK= 0.49044E+02 SP= 0.80E+02 SK= 0.13E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160348319061E+04 -0.11306E+01 -0.12707E+00 2421 0.791E-01 0.567E-01
RMM: 2 -0.160353848700E+04 -0.55296E-01 -0.35659E-01 2939 0.301E-01 0.739E-01
RMM: 3 -0.160375687811E+04 -0.21839E+00 -0.57409E-02 2623 0.131E-01 0.269E+00
RMM: 4 -0.160362146129E+04 0.13542E+00 -0.31933E-02 2477 0.103E-01 0.178E+00
RMM: 5 -0.160364637793E+04 -0.24917E-01 -0.15603E-02 2524 0.710E-02 0.216E+00
RMM: 6 -0.160352549360E+04 0.12088E+00 -0.75962E-03 2520 0.497E-02 0.483E-01
RMM: 7 -0.160352329411E+04 0.21995E-02 -0.42890E-03 2537 0.386E-02 0.356E-01
RMM: 8 -0.160352675922E+04 -0.34651E-02 -0.30126E-03 2554 0.297E-02 0.429E-01
RMM: 9 -0.160352205720E+04 0.47020E-02 -0.19666E-03 2552 0.237E-02 0.252E-01
RMM: 10 -0.160352057505E+04 0.14821E-02 -0.12559E-03 2533 0.211E-02 0.191E-01
RMM: 11 -0.160351997559E+04 0.59946E-03 -0.66489E-04 2480 0.166E-02 0.114E-01
RMM: 12 -0.160351979131E+04 0.18427E-03 -0.25226E-04 2402 0.106E-02 0.786E-02
RMM: 13 -0.160351967327E+04 0.11804E-03 -0.83141E-05 2258 0.607E-03 0.426E-02
RMM: 14 -0.160351965740E+04 0.15874E-04 -0.30743E-05 1652 0.347E-03 0.237E-02
RMM: 15 -0.160351965056E+04 0.68418E-05 -0.11473E-05 1374 0.217E-03
2263 T= 1369. E= -.14734626E+04 F= -.16035197E+04 E0= -.16035441E+04 EK= 0.50799E+02 SP= 0.79E+02 SK= 0.20E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160482430747E+04 -0.13047E+01 -0.13758E+00 2422 0.825E-01 0.639E-01
RMM: 2 -0.160493402718E+04 -0.10972E+00 -0.38804E-01 2935 0.314E-01 0.127E+00
RMM: 3 -0.160500724628E+04 -0.73219E-01 -0.60581E-02 2604 0.136E-01 0.222E+00
RMM: 4 -0.160512336778E+04 -0.11612E+00 -0.50025E-02 2561 0.115E-01 0.257E+00
RMM: 5 -0.160513377028E+04 -0.10402E-01 -0.28413E-02 2524 0.906E-02 0.321E+00
RMM: 6 -0.160486943636E+04 0.26433E+00 -0.16167E-02 2508 0.747E-02 0.516E-01
RMM: 7 -0.160486682242E+04 0.26139E-02 -0.74236E-03 2572 0.481E-02 0.357E-01
RMM: 8 -0.160486663962E+04 0.18281E-03 -0.25573E-03 2455 0.311E-02 0.297E-01
RMM: 9 -0.160487103746E+04 -0.43978E-02 -0.24639E-03 2589 0.251E-02 0.387E-01
RMM: 10 -0.160486440390E+04 0.66336E-02 -0.15840E-03 2550 0.226E-02 0.176E-01
RMM: 11 -0.160486423681E+04 0.16709E-03 -0.72956E-04 2469 0.175E-02 0.158E-01
RMM: 12 -0.160486394654E+04 0.29027E-03 -0.31644E-04 2424 0.120E-02 0.843E-02
RMM: 13 -0.160486383217E+04 0.11437E-03 -0.11698E-04 2301 0.742E-03 0.356E-02
RMM: 14 -0.160486382001E+04 0.12162E-04 -0.37751E-05 1727 0.396E-03 0.209E-02
RMM: 15 -0.160486381614E+04 0.38723E-05 -0.18712E-05 1464 0.249E-03
2264 T= 1425. E= -.14735024E+04 F= -.16048638E+04 E0= -.16048845E+04 EK= 0.52852E+02 SP= 0.78E+02 SK= 0.26E+00
Information: wavefunction orthogonal band 1209 0.8644
Information: wavefunction orthogonal band 1210 0.8875
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160588886731E+04 -0.10250E+01 -0.13849E+00 2421 0.838E-01 0.633E-01
RMM: 2 -0.160600283998E+04 -0.11397E+00 -0.37882E-01 2936 0.317E-01 0.129E+00
RMM: 3 -0.160609785201E+04 -0.95012E-01 -0.64491E-02 2617 0.139E-01 0.241E+00
RMM: 4 -0.160608729653E+04 0.10555E-01 -0.48279E-02 2521 0.118E-01 0.222E+00
RMM: 5 -0.160624754892E+04 -0.16025E+00 -0.28326E-02 2522 0.926E-02 0.325E+00
RMM: 6 -0.160593666975E+04 0.31088E+00 -0.11562E-02 2479 0.651E-02 0.620E-01
RMM: 7 -0.160593494094E+04 0.17288E-02 -0.66499E-03 2552 0.464E-02 0.409E-01
RMM: 8 -0.160593513595E+04 -0.19500E-03 -0.39113E-03 2540 0.322E-02 0.457E-01
RMM: 9 -0.160592860032E+04 0.65356E-02 -0.18888E-03 2474 0.265E-02 0.233E-01
RMM: 10 -0.160592836917E+04 0.23115E-03 -0.10349E-03 2462 0.213E-02 0.183E-01
RMM: 11 -0.160592839661E+04 -0.27440E-04 -0.67039E-04 2477 0.170E-02 0.148E-01
RMM: 12 -0.160592815711E+04 0.23950E-03 -0.31694E-04 2442 0.119E-02 0.103E-01
RMM: 13 -0.160592795187E+04 0.20524E-03 -0.11295E-04 2303 0.724E-03 0.369E-02
RMM: 14 -0.160592793996E+04 0.11911E-04 -0.46692E-05 1773 0.388E-03 0.214E-02
RMM: 15 -0.160592793519E+04 0.47741E-05 -0.16311E-05 1427 0.250E-03
2265 T= 1475. E= -.14735354E+04 F= -.16059279E+04 E0= -.16059454E+04 EK= 0.54727E+02 SP= 0.77E+02 SK= 0.28E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160629896219E+04 -0.37102E+00 -0.14957E+00 2420 0.870E-01 0.692E-01
RMM: 2 -0.160634749838E+04 -0.48536E-01 -0.39770E-01 2936 0.330E-01 0.598E-01
RMM: 3 -0.160727007706E+04 -0.92258E+00 -0.99892E-02 2605 0.165E-01 0.548E+00
RMM: 4 -0.160661535970E+04 0.65472E+00 -0.54005E-02 2469 0.136E-01 0.285E+00
RMM: 5 -0.160644723849E+04 0.16812E+00 -0.27082E-02 2529 0.937E-02 0.206E+00
RMM: 6 -0.160635701270E+04 0.90226E-01 -0.16163E-02 2532 0.714E-02 0.708E-01
RMM: 7 -0.160634437692E+04 0.12636E-01 -0.56401E-03 2465 0.472E-02 0.408E-01
RMM: 8 -0.160635700620E+04 -0.12629E-01 -0.52179E-03 2589 0.360E-02 0.558E-01
RMM: 9 -0.160634172055E+04 0.15286E-01 -0.25397E-03 2528 0.276E-02 0.213E-01
RMM: 10 -0.160634152564E+04 0.19491E-03 -0.12184E-03 2474 0.218E-02 0.186E-01
RMM: 11 -0.160634159737E+04 -0.71731E-04 -0.78871E-04 2488 0.178E-02 0.141E-01
RMM: 12 -0.160634124356E+04 0.35381E-03 -0.37875E-04 2458 0.122E-02 0.988E-02
RMM: 13 -0.160634093257E+04 0.31099E-03 -0.12557E-04 2308 0.725E-03 0.393E-02
RMM: 14 -0.160634090803E+04 0.24545E-04 -0.47429E-05 1798 0.402E-03 0.271E-02
RMM: 15 -0.160634090228E+04 0.57503E-05 -0.17137E-05 1452 0.254E-03
2266 T= 1510. E= -.14735380E+04 F= -.16063409E+04 E0= -.16063559E+04 EK= 0.56028E+02 SP= 0.76E+02 SK= 0.29E+00
Information: wavefunction orthogonal band 1208 0.8977
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160602002931E+04 0.32088E+00 -0.15966E+00 2420 0.898E-01 0.683E-01
RMM: 2 -0.160610079401E+04 -0.80765E-01 -0.42887E-01 2913 0.343E-01 0.102E+00
RMM: 3 -0.160640108438E+04 -0.30029E+00 -0.78201E-02 2623 0.152E-01 0.329E+00
RMM: 4 -0.160642703516E+04 -0.25951E-01 -0.54463E-02 2489 0.130E-01 0.366E+00
RMM: 5 -0.160624459279E+04 0.18244E+00 -0.30257E-02 2526 0.977E-02 0.232E+00
RMM: 6 -0.160607659879E+04 0.16799E+00 -0.14895E-02 2507 0.716E-02 0.621E-01
RMM: 7 -0.160607334897E+04 0.32498E-02 -0.65988E-03 2539 0.466E-02 0.471E-01
RMM: 8 -0.160607498655E+04 -0.16376E-02 -0.47897E-03 2548 0.354E-02 0.500E-01
RMM: 9 -0.160606608788E+04 0.88987E-02 -0.22336E-03 2482 0.289E-02 0.258E-01
RMM: 10 -0.160606558489E+04 0.50299E-03 -0.12733E-03 2476 0.226E-02 0.183E-01
RMM: 11 -0.160606595842E+04 -0.37354E-03 -0.85361E-04 2489 0.187E-02 0.164E-01
RMM: 12 -0.160606530390E+04 0.65453E-03 -0.43059E-04 2461 0.133E-02 0.108E-01
RMM: 13 -0.160606505471E+04 0.24919E-03 -0.13598E-04 2316 0.796E-03 0.400E-02
RMM: 14 -0.160606502938E+04 0.25336E-04 -0.52594E-05 1836 0.420E-03 0.239E-02
RMM: 15 -0.160606502696E+04 0.24190E-05 -0.20192E-05 1505 0.265E-03
2267 T= 1527. E= -.14735222E+04 F= -.16060650E+04 E0= -.16060750E+04 EK= 0.56665E+02 SP= 0.76E+02 SK= 0.28E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160534743264E+04 0.71760E+00 -0.16129E+00 2422 0.895E-01 0.626E-01
RMM: 2 -0.160552228291E+04 -0.17485E+00 -0.44686E-01 2918 0.346E-01 0.184E+00
RMM: 3 -0.160547371986E+04 0.48563E-01 -0.68717E-02 2650 0.146E-01 0.183E+00
RMM: 4 -0.160594323066E+04 -0.46951E+00 -0.59278E-02 2644 0.116E-01 0.371E+00
RMM: 5 -0.160552882504E+04 0.41441E+00 -0.33035E-02 2528 0.981E-02 0.231E+00
RMM: 6 -0.160539820216E+04 0.13062E+00 -0.18231E-02 2524 0.791E-02 0.536E-01
RMM: 7 -0.160539825866E+04 -0.56501E-04 -0.68523E-03 2552 0.473E-02 0.426E-01
RMM: 8 -0.160540465174E+04 -0.63931E-02 -0.48017E-03 2571 0.350E-02 0.561E-01
RMM: 9 -0.160539526201E+04 0.93897E-02 -0.29299E-03 2536 0.301E-02 0.248E-01
RMM: 10 -0.160539413424E+04 0.11278E-02 -0.14152E-03 2469 0.238E-02 0.184E-01
RMM: 11 -0.160539407280E+04 0.61441E-04 -0.79903E-04 2465 0.181E-02 0.125E-01
RMM: 12 -0.160539357905E+04 0.49375E-03 -0.32444E-04 2442 0.114E-02 0.894E-02
RMM: 13 -0.160539334114E+04 0.23791E-03 -0.11099E-04 2333 0.686E-03 0.354E-02
RMM: 14 -0.160539331725E+04 0.23891E-04 -0.42991E-05 1748 0.397E-03 0.285E-02
RMM: 15 -0.160539330928E+04 0.79664E-05 -0.20228E-05 1500 0.273E-03
2268 T= 1534. E= -.14734908E+04 F= -.16053933E+04 E0= -.16053952E+04 EK= 0.56902E+02 SP= 0.75E+02 SK= 0.26E+00
Information: wavefunction orthogonal band 1204 0.8986
Information: wavefunction orthogonal band 1210 0.8759
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160477085715E+04 0.62246E+00 -0.15517E+00 2421 0.877E-01 0.572E-01
RMM: 2 -0.160504017400E+04 -0.26932E+00 -0.42582E-01 2913 0.339E-01 0.261E+00
RMM: 3 -0.160485550103E+04 0.18467E+00 -0.66188E-02 2644 0.144E-01 0.141E+00
RMM: 4 -0.160523909396E+04 -0.38359E+00 -0.51266E-02 2632 0.109E-01 0.322E+00
RMM: 5 -0.160492277596E+04 0.31632E+00 -0.32711E-02 2544 0.953E-02 0.189E+00
RMM: 6 -0.160482043384E+04 0.10234E+00 -0.13940E-02 2491 0.712E-02 0.500E-01
RMM: 7 -0.160482201106E+04 -0.15772E-02 -0.66910E-03 2592 0.418E-02 0.469E-01
RMM: 8 -0.160482055685E+04 0.14542E-02 -0.42490E-03 2545 0.342E-02 0.522E-01
RMM: 9 -0.160481414099E+04 0.64159E-02 -0.19815E-03 2468 0.286E-02 0.190E-01
RMM: 10 -0.160481412849E+04 0.12491E-04 -0.11545E-03 2458 0.225E-02 0.166E-01
RMM: 11 -0.160481388198E+04 0.24652E-03 -0.54741E-04 2430 0.161E-02 0.977E-02
RMM: 12 -0.160481381873E+04 0.63251E-04 -0.21109E-04 2385 0.973E-03 0.605E-02
RMM: 13 -0.160481375410E+04 0.64623E-04 -0.82456E-05 2216 0.561E-03 0.341E-02
RMM: 14 -0.160481373849E+04 0.15614E-04 -0.34921E-05 1678 0.340E-03 0.229E-02
RMM: 15 -0.160481373057E+04 0.79193E-05 -0.15097E-05 1394 0.237E-03
2269 T= 1542. E= -.14734662E+04 F= -.16048137E+04 E0= -.16048090E+04 EK= 0.57198E+02 SP= 0.74E+02 SK= 0.24E+00
Information: wavefunction orthogonal band 1209 0.8973
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160468827180E+04 0.12547E+00 -0.15457E+00 2421 0.886E-01 0.596E-01
RMM: 2 -0.160487094941E+04 -0.18268E+00 -0.41383E-01 2922 0.334E-01 0.222E+00
RMM: 3 -0.160479042875E+04 0.80521E-01 -0.62254E-02 2651 0.140E-01 0.161E+00
RMM: 4 -0.160479808158E+04 -0.76528E-02 -0.32330E-02 2560 0.101E-01 0.144E+00
RMM: 5 -0.160473536993E+04 0.62712E-01 -0.12678E-02 2460 0.684E-02 0.614E-01
RMM: 6 -0.160473547791E+04 -0.10798E-03 -0.53485E-03 2580 0.414E-02 0.412E-01
RMM: 7 -0.160477471315E+04 -0.39235E-01 -0.49367E-03 2609 0.315E-02 0.115E+00
RMM: 8 -0.160474552460E+04 0.29189E-01 -0.52361E-03 2706 0.352E-02 0.730E-01
RMM: 9 -0.160473099309E+04 0.14532E-01 -0.33007E-03 2645 0.326E-02 0.247E-01
RMM: 10 -0.160473032122E+04 0.67186E-03 -0.15526E-03 2503 0.250E-02 0.189E-01
RMM: 11 -0.160473003879E+04 0.28243E-03 -0.63602E-04 2459 0.165E-02 0.131E-01
RMM: 12 -0.160472979274E+04 0.24605E-03 -0.21842E-04 2348 0.998E-03 0.521E-02
RMM: 13 -0.160472975276E+04 0.39980E-04 -0.68439E-05 2122 0.536E-03 0.253E-02
RMM: 14 -0.160472974823E+04 0.45368E-05 -0.31476E-05 1650 0.311E-03
2270 T= 1562. E= -.14734529E+04 F= -.16047297E+04 E0= -.16047217E+04 EK= 0.57946E+02 SP= 0.73E+02 SK= 0.21E+00
Information: wavefunction orthogonal band 1206 0.8937
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160529602647E+04 -0.56627E+00 -0.14660E+00 2420 0.871E-01 0.633E-01
RMM: 2 -0.160549678244E+04 -0.20076E+00 -0.39541E-01 2908 0.323E-01 0.205E+00
RMM: 3 -0.160542526621E+04 0.71516E-01 -0.62114E-02 2610 0.139E-01 0.201E+00
RMM: 4 -0.160559890208E+04 -0.17364E+00 -0.56142E-02 2576 0.117E-01 0.252E+00
RMM: 5 -0.160558911528E+04 0.97868E-02 -0.35521E-02 2561 0.957E-02 0.265E+00
RMM: 6 -0.160534266888E+04 0.24645E+00 -0.17491E-02 2519 0.768E-02 0.602E-01
RMM: 7 -0.160534753336E+04 -0.48645E-02 -0.86226E-03 2572 0.484E-02 0.531E-01
RMM: 8 -0.160534257495E+04 0.49584E-02 -0.49747E-03 2558 0.354E-02 0.510E-01
RMM: 9 -0.160533576189E+04 0.68131E-02 -0.23952E-03 2470 0.304E-02 0.230E-01
RMM: 10 -0.160533550293E+04 0.25896E-03 -0.14206E-03 2475 0.246E-02 0.183E-01
RMM: 11 -0.160533516202E+04 0.34091E-03 -0.72083E-04 2445 0.181E-02 0.114E-01
RMM: 12 -0.160533508193E+04 0.80093E-04 -0.29348E-04 2415 0.116E-02 0.764E-02
RMM: 13 -0.160533495220E+04 0.12972E-03 -0.10913E-04 2327 0.663E-03 0.420E-02
RMM: 14 -0.160533491894E+04 0.33258E-04 -0.46114E-05 1792 0.402E-03 0.256E-02
RMM: 15 -0.160533491121E+04 0.77389E-05 -0.19735E-05 1478 0.274E-03
2271 T= 1598. E= -.14734856E+04 F= -.16053349E+04 E0= -.16053263E+04 EK= 0.59292E+02 SP= 0.72E+02 SK= 0.17E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160632510812E+04 -0.99019E+00 -0.14466E+00 2421 0.857E-01 0.651E-01
RMM: 2 -0.160645941671E+04 -0.13431E+00 -0.39005E-01 2928 0.320E-01 0.169E+00
RMM: 3 -0.160647694337E+04 -0.17527E-01 -0.63532E-02 2574 0.142E-01 0.207E+00
RMM: 4 -0.160649220934E+04 -0.15266E-01 -0.42608E-02 2571 0.109E-01 0.151E+00
RMM: 5 -0.160658515056E+04 -0.92941E-01 -0.21994E-02 2525 0.790E-02 0.296E+00
RMM: 6 -0.160637142538E+04 0.21373E+00 -0.11641E-02 2503 0.628E-02 0.605E-01
RMM: 7 -0.160637182438E+04 -0.39900E-03 -0.64610E-03 2567 0.455E-02 0.392E-01
RMM: 8 -0.160637631610E+04 -0.44917E-02 -0.47419E-03 2572 0.340E-02 0.608E-01
RMM: 9 -0.160636508830E+04 0.11228E-01 -0.26016E-03 2513 0.301E-02 0.206E-01
RMM: 10 -0.160636467466E+04 0.41364E-03 -0.11827E-03 2468 0.221E-02 0.159E-01
RMM: 11 -0.160636443207E+04 0.24260E-03 -0.61846E-04 2444 0.167E-02 0.118E-01
RMM: 12 -0.160636439605E+04 0.36020E-04 -0.26449E-04 2406 0.108E-02 0.884E-02
RMM: 13 -0.160636420039E+04 0.19566E-03 -0.10090E-04 2331 0.623E-03 0.331E-02
RMM: 14 -0.160636419356E+04 0.68248E-05 -0.33493E-05 1660 0.334E-03
2272 T= 1643. E= -.14735338E+04 F= -.16063642E+04 E0= -.16063571E+04 EK= 0.60969E+02 SP= 0.72E+02 SK= 0.12E+00
Information: wavefunction orthogonal band 1208 0.8977
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160721593570E+04 -0.85174E+00 -0.14852E+00 2420 0.866E-01 0.680E-01
RMM: 2 -0.160727780725E+04 -0.61872E-01 -0.40115E-01 2933 0.324E-01 0.800E-01
RMM: 3 -0.160770963094E+04 -0.43182E+00 -0.78829E-02 2583 0.151E-01 0.379E+00
RMM: 4 -0.160740484045E+04 0.30479E+00 -0.49869E-02 2483 0.127E-01 0.193E+00
RMM: 5 -0.160744662658E+04 -0.41786E-01 -0.24294E-02 2523 0.881E-02 0.259E+00
RMM: 6 -0.160726780008E+04 0.17883E+00 -0.11118E-02 2504 0.598E-02 0.692E-01
RMM: 7 -0.160726131190E+04 0.64882E-02 -0.68038E-03 2502 0.497E-02 0.429E-01
RMM: 8 -0.160726820958E+04 -0.68977E-02 -0.48418E-03 2582 0.362E-02 0.498E-01
RMM: 9 -0.160725956885E+04 0.86407E-02 -0.29082E-03 2572 0.278E-02 0.252E-01
RMM: 10 -0.160725745683E+04 0.21120E-02 -0.13091E-03 2468 0.229E-02 0.167E-01
RMM: 11 -0.160725728884E+04 0.16799E-03 -0.74249E-04 2459 0.178E-02 0.166E-01
RMM: 12 -0.160725699665E+04 0.29219E-03 -0.31990E-04 2416 0.124E-02 0.812E-02
RMM: 13 -0.160725694000E+04 0.56652E-04 -0.10369E-04 2286 0.688E-03 0.443E-02
RMM: 14 -0.160725691850E+04 0.21502E-04 -0.43395E-05 1736 0.385E-03 0.237E-02
RMM: 15 -0.160725691435E+04 0.41455E-05 -0.14393E-05 1398 0.234E-03
2273 T= 1682. E= -.14735654E+04 F= -.16072569E+04 E0= -.16072531E+04 EK= 0.62398E+02 SP= 0.71E+02 SK= 0.67E-01
Information: wavefunction orthogonal band 1210 0.8967
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160750963935E+04 -0.25272E+00 -0.15507E+00 2420 0.887E-01 0.687E-01
RMM: 2 -0.160770541302E+04 -0.19577E+00 -0.40657E-01 2904 0.335E-01 0.235E+00
RMM: 3 -0.160763057807E+04 0.74835E-01 -0.67730E-02 2610 0.146E-01 0.176E+00
RMM: 4 -0.160763577669E+04 -0.51986E-02 -0.40715E-02 2573 0.110E-01 0.190E+00
RMM: 5 -0.160762910424E+04 0.66725E-02 -0.19967E-02 2521 0.814E-02 0.178E+00
RMM: 6 -0.160759491917E+04 0.34185E-01 -0.10811E-02 2542 0.541E-02 0.912E-01
RMM: 7 -0.160755399704E+04 0.40922E-01 -0.58432E-03 2502 0.450E-02 0.381E-01
RMM: 8 -0.160755580311E+04 -0.18061E-02 -0.32095E-03 2499 0.343E-02 0.382E-01
RMM: 9 -0.160755815168E+04 -0.23486E-02 -0.30448E-03 2612 0.288E-02 0.398E-01
RMM: 10 -0.160755187821E+04 0.62735E-02 -0.16733E-03 2538 0.233E-02 0.247E-01
RMM: 11 -0.160755139243E+04 0.48578E-03 -0.79067E-04 2466 0.183E-02 0.140E-01
RMM: 12 -0.160755105161E+04 0.34083E-03 -0.27231E-04 2380 0.112E-02 0.652E-02
RMM: 13 -0.160755099766E+04 0.53944E-04 -0.82711E-05 2251 0.614E-03 0.323E-02
RMM: 14 -0.160755098988E+04 0.77835E-05 -0.33329E-05 1655 0.336E-03
2274 T= 1700. E= -.14735736E+04 F= -.16075510E+04 E0= -.16075503E+04 EK= 0.63075E+02 SP= 0.71E+02 SK= 0.24E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160704754531E+04 0.50345E+00 -0.16055E+00 2420 0.897E-01 0.655E-01
RMM: 2 -0.160712215896E+04 -0.74614E-01 -0.42478E-01 2917 0.342E-01 0.101E+00
RMM: 3 -0.160740962666E+04 -0.28747E+00 -0.73290E-02 2624 0.148E-01 0.346E+00
RMM: 4 -0.160729349948E+04 0.11613E+00 -0.43433E-02 2503 0.119E-01 0.243E+00
RMM: 5 -0.160721563447E+04 0.77865E-01 -0.21907E-02 2519 0.839E-02 0.192E+00
RMM: 6 -0.160709617296E+04 0.11946E+00 -0.10832E-02 2499 0.608E-02 0.472E-01
RMM: 7 -0.160710857911E+04 -0.12406E-01 -0.67828E-03 2587 0.436E-02 0.557E-01
RMM: 8 -0.160709634102E+04 0.12238E-01 -0.39567E-03 2542 0.324E-02 0.442E-01
RMM: 9 -0.160709321460E+04 0.31264E-02 -0.19998E-03 2511 0.269E-02 0.253E-01
RMM: 10 -0.160709247849E+04 0.73611E-03 -0.13091E-03 2503 0.226E-02 0.191E-01
RMM: 11 -0.160709220727E+04 0.27122E-03 -0.69518E-04 2458 0.175E-02 0.138E-01
RMM: 12 -0.160709188489E+04 0.32238E-03 -0.26683E-04 2401 0.111E-02 0.813E-02
RMM: 13 -0.160709179622E+04 0.88671E-04 -0.95939E-05 2282 0.632E-03 0.413E-02
RMM: 14 -0.160709178397E+04 0.12248E-04 -0.38195E-05 1687 0.371E-03 0.258E-02
RMM: 15 -0.160709177935E+04 0.46200E-05 -0.15702E-05 1407 0.243E-03
2275 T= 1693. E= -.14735603E+04 F= -.16070918E+04 E0= -.16070932E+04 EK= 0.62814E+02 SP= 0.71E+02 SK= 0.21E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160604112600E+04 0.10507E+01 -0.17148E+00 2420 0.921E-01 0.660E-01
RMM: 2 -0.160617711952E+04 -0.13599E+00 -0.48330E-01 2938 0.356E-01 0.188E+00
RMM: 3 -0.160619771149E+04 -0.20592E-01 -0.68507E-02 2629 0.148E-01 0.201E+00
RMM: 4 -0.160621874210E+04 -0.21031E-01 -0.36891E-02 2519 0.110E-01 0.273E+00
RMM: 5 -0.160619083690E+04 0.27905E-01 -0.20369E-02 2538 0.810E-02 0.151E+00
RMM: 6 -0.160609857929E+04 0.92258E-01 -0.80970E-03 2512 0.526E-02 0.447E-01
RMM: 7 -0.160609629606E+04 0.22832E-02 -0.41810E-03 2501 0.385E-02 0.443E-01
RMM: 8 -0.160609982722E+04 -0.35312E-02 -0.39930E-03 2619 0.319E-02 0.473E-01
RMM: 9 -0.160609351314E+04 0.63141E-02 -0.24821E-03 2587 0.266E-02 0.267E-01
RMM: 10 -0.160609161312E+04 0.19000E-02 -0.13033E-03 2503 0.225E-02 0.181E-01
RMM: 11 -0.160609139786E+04 0.21526E-03 -0.60394E-04 2443 0.166E-02 0.126E-01
RMM: 12 -0.160609123144E+04 0.16642E-03 -0.25821E-04 2399 0.106E-02 0.811E-02
RMM: 13 -0.160609109999E+04 0.13145E-03 -0.86656E-05 2273 0.618E-03 0.357E-02
RMM: 14 -0.160609108280E+04 0.17191E-04 -0.32747E-05 1657 0.342E-03 0.206E-02
RMM: 15 -0.160609108046E+04 0.23407E-05 -0.11229E-05 1373 0.207E-03
2276 T= 1666. E= -.14735380E+04 F= -.16060911E+04 E0= -.16060935E+04 EK= 0.61822E+02 SP= 0.71E+02 SK= 0.29E-02
Information: wavefunction orthogonal band 1202 0.8953
Information: wavefunction orthogonal band 1209 0.8968
Information: wavefunction orthogonal band 1210 0.8602
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160490090563E+04 0.11902E+01 -0.17076E+00 2423 0.935E-01 0.681E-01
RMM: 2 -0.160504485465E+04 -0.14395E+00 -0.47517E-01 2930 0.352E-01 0.182E+00
RMM: 3 -0.160508165124E+04 -0.36797E-01 -0.70465E-02 2638 0.148E-01 0.228E+00
RMM: 4 -0.160527631281E+04 -0.19466E+00 -0.58640E-02 2517 0.131E-01 0.404E+00
RMM: 5 -0.160510084031E+04 0.17547E+00 -0.33972E-02 2543 0.102E-01 0.168E+00
RMM: 6 -0.160496406454E+04 0.13678E+00 -0.13133E-02 2490 0.687E-02 0.614E-01
RMM: 7 -0.160495435550E+04 0.97090E-02 -0.66743E-03 2512 0.469E-02 0.424E-01
RMM: 8 -0.160496158788E+04 -0.72324E-02 -0.51498E-03 2599 0.352E-02 0.553E-01
RMM: 9 -0.160495319242E+04 0.83955E-02 -0.34609E-03 2587 0.309E-02 0.320E-01
RMM: 10 -0.160495006220E+04 0.31302E-02 -0.15824E-03 2479 0.256E-02 0.194E-01
RMM: 11 -0.160495024318E+04 -0.18098E-03 -0.95057E-04 2495 0.196E-02 0.215E-01
RMM: 12 -0.160494972529E+04 0.51789E-03 -0.42795E-04 2432 0.142E-02 0.831E-02
RMM: 13 -0.160494962571E+04 0.99578E-04 -0.13819E-04 2311 0.793E-03 0.395E-02
RMM: 14 -0.160494961065E+04 0.15061E-04 -0.45653E-05 1790 0.421E-03 0.259E-02
RMM: 15 -0.160494960510E+04 0.55452E-05 -0.20311E-05 1512 0.270E-03
2277 T= 1632. E= -.14735045E+04 F= -.16049496E+04 E0= -.16049505E+04 EK= 0.60533E+02 SP= 0.71E+02 SK= 0.19E-01
Information: wavefunction orthogonal band 1205 0.8759
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160397660840E+04 0.97300E+00 -0.15598E+00 2421 0.908E-01 0.638E-01
RMM: 2 -0.160408717610E+04 -0.11057E+00 -0.42194E-01 2926 0.336E-01 0.145E+00
RMM: 3 -0.160417812609E+04 -0.90950E-01 -0.64882E-02 2649 0.141E-01 0.250E+00
RMM: 4 -0.160440082738E+04 -0.22270E+00 -0.53137E-02 2524 0.123E-01 0.392E+00
RMM: 5 -0.160412563332E+04 0.27519E+00 -0.29055E-02 2536 0.947E-02 0.158E+00
RMM: 6 -0.160402972246E+04 0.95911E-01 -0.12870E-02 2502 0.680E-02 0.644E-01
RMM: 7 -0.160402264824E+04 0.70742E-02 -0.50726E-03 2488 0.434E-02 0.374E-01
RMM: 8 -0.160403474156E+04 -0.12093E-01 -0.45777E-03 2596 0.338E-02 0.601E-01
RMM: 9 -0.160402488369E+04 0.98579E-02 -0.35706E-03 2622 0.299E-02 0.347E-01
RMM: 10 -0.160402117915E+04 0.37045E-02 -0.23205E-03 2604 0.261E-02 0.208E-01
RMM: 11 -0.160402118211E+04 -0.29579E-05 -0.13772E-03 2557 0.218E-02 0.208E-01
RMM: 12 -0.160402000695E+04 0.11752E-02 -0.53933E-04 2447 0.153E-02 0.838E-02
RMM: 13 -0.160401987446E+04 0.13249E-03 -0.16142E-04 2318 0.858E-03 0.540E-02
RMM: 14 -0.160401984572E+04 0.28738E-04 -0.59456E-05 2015 0.480E-03 0.386E-02
RMM: 15 -0.160401983334E+04 0.12383E-04 -0.24316E-05 1566 0.314E-03 0.260E-02
RMM: 16 -0.160401982882E+04 0.45124E-05 -0.12182E-05 1374 0.224E-03
2278 T= 1599. E= -.14734861E+04 F= -.16040198E+04 E0= -.16040158E+04 EK= 0.59314E+02 SP= 0.71E+02 SK= 0.40E-01
Information: wavefunction orthogonal band 1205 0.8825
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160333373969E+04 0.68609E+00 -0.14845E+00 2420 0.884E-01 0.657E-01
RMM: 2 -0.160340427489E+04 -0.70535E-01 -0.38909E-01 2935 0.325E-01 0.923E-01
RMM: 3 -0.160377633594E+04 -0.37206E+00 -0.70331E-02 2637 0.143E-01 0.392E+00
RMM: 4 -0.160358037658E+04 0.19596E+00 -0.53319E-02 2504 0.124E-01 0.197E+00
RMM: 5 -0.160365698769E+04 -0.76611E-01 -0.32999E-02 2544 0.970E-02 0.316E+00
RMM: 6 -0.160338412955E+04 0.27286E+00 -0.14678E-02 2504 0.705E-02 0.691E-01
RMM: 7 -0.160337954558E+04 0.45840E-02 -0.83061E-03 2584 0.496E-02 0.402E-01
RMM: 8 -0.160338566512E+04 -0.61195E-02 -0.46416E-03 2534 0.346E-02 0.591E-01
RMM: 9 -0.160337452988E+04 0.11135E-01 -0.20985E-03 2470 0.284E-02 0.258E-01
RMM: 10 -0.160337460914E+04 -0.79251E-04 -0.15772E-03 2520 0.242E-02 0.209E-01
RMM: 11 -0.160337527849E+04 -0.66936E-03 -0.12546E-03 2571 0.205E-02 0.221E-01
RMM: 12 -0.160337382176E+04 0.14567E-02 -0.60775E-04 2495 0.153E-02 0.863E-02
RMM: 13 -0.160337370027E+04 0.12148E-03 -0.16595E-04 2330 0.869E-03 0.656E-02
RMM: 14 -0.160337366143E+04 0.38837E-04 -0.61490E-05 2024 0.486E-03 0.388E-02
RMM: 15 -0.160337364668E+04 0.14755E-04 -0.26801E-05 1600 0.322E-03 0.219E-02
RMM: 16 -0.160337364372E+04 0.29634E-05 -0.13413E-05 1378 0.229E-03
2279 T= 1571. E= -.14734862E+04 F= -.16033736E+04 E0= -.16033641E+04 EK= 0.58271E+02 SP= 0.72E+02 SK= 0.61E-01
Information: wavefunction orthogonal band 1210 0.8884
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160286514297E+04 0.50850E+00 -0.15240E+00 2421 0.890E-01 0.680E-01
RMM: 2 -0.160291016348E+04 -0.45021E-01 -0.39975E-01 2938 0.330E-01 0.692E-01
RMM: 3 -0.160378478121E+04 -0.87462E+00 -0.90648E-02 2557 0.164E-01 0.574E+00
RMM: 4 -0.160307685334E+04 0.70793E+00 -0.45195E-02 2484 0.125E-01 0.261E+00
RMM: 5 -0.160296702808E+04 0.10983E+00 -0.19952E-02 2545 0.843E-02 0.136E+00
RMM: 6 -0.160292937500E+04 0.37653E-01 -0.12599E-02 2538 0.616E-02 0.729E-01
RMM: 7 -0.160290945757E+04 0.19917E-01 -0.59800E-03 2493 0.448E-02 0.468E-01
RMM: 8 -0.160292291008E+04 -0.13453E-01 -0.47251E-03 2592 0.347E-02 0.554E-01
RMM: 9 -0.160290792655E+04 0.14984E-01 -0.27094E-03 2556 0.274E-02 0.327E-01
RMM: 10 -0.160290645014E+04 0.14764E-02 -0.17778E-03 2551 0.248E-02 0.221E-01
RMM: 11 -0.160290643701E+04 0.13130E-04 -0.10348E-03 2511 0.200E-02 0.193E-01
RMM: 12 -0.160290578585E+04 0.65116E-03 -0.51685E-04 2474 0.149E-02 0.105E-01
RMM: 13 -0.160290567206E+04 0.11379E-03 -0.18777E-04 2344 0.916E-03 0.660E-02
RMM: 14 -0.160290560186E+04 0.70206E-04 -0.63784E-05 2103 0.509E-03 0.372E-02
RMM: 15 -0.160290558127E+04 0.20581E-04 -0.26184E-05 1591 0.313E-03 0.245E-02
RMM: 16 -0.160290557909E+04 0.21890E-05 -0.10727E-05 1375 0.208E-03
2280 T= 1546. E= -.14734834E+04 F= -.16029056E+04 E0= -.16028934E+04 EK= 0.57347E+02 SP= 0.72E+02 SK= 0.78E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160252641839E+04 0.37916E+00 -0.15637E+00 2422 0.906E-01 0.661E-01
RMM: 2 -0.160259000664E+04 -0.63588E-01 -0.39692E-01 2921 0.335E-01 0.112E+00
RMM: 3 -0.160293551451E+04 -0.34551E+00 -0.69257E-02 2602 0.146E-01 0.383E+00
RMM: 4 -0.160263457620E+04 0.30094E+00 -0.37116E-02 2557 0.107E-01 0.131E+00
RMM: 5 -0.160258068991E+04 0.53886E-01 -0.14292E-02 2495 0.725E-02 0.102E+00
RMM: 6 -0.160263396462E+04 -0.53275E-01 -0.96211E-03 2581 0.497E-02 0.136E+00
RMM: 7 -0.160257700262E+04 0.56962E-01 -0.58089E-03 2554 0.400E-02 0.564E-01
RMM: 8 -0.160257956341E+04 -0.25608E-02 -0.46472E-03 2614 0.362E-02 0.590E-01
RMM: 9 -0.160256860275E+04 0.10961E-01 -0.28429E-03 2563 0.294E-02 0.308E-01
RMM: 10 -0.160256772933E+04 0.87343E-03 -0.17323E-03 2528 0.256E-02 0.235E-01
RMM: 11 -0.160256751520E+04 0.21413E-03 -0.98225E-04 2500 0.200E-02 0.169E-01
RMM: 12 -0.160256709354E+04 0.42166E-03 -0.48434E-04 2468 0.141E-02 0.101E-01
RMM: 13 -0.160256687155E+04 0.22199E-03 -0.16692E-04 2323 0.868E-03 0.505E-02
RMM: 14 -0.160256683497E+04 0.36576E-04 -0.57778E-05 2006 0.478E-03 0.373E-02
RMM: 15 -0.160256680758E+04 0.27396E-04 -0.19975E-05 1490 0.285E-03 0.239E-02
RMM: 16 -0.160256680422E+04 0.33534E-05 -0.94405E-06 1371 0.195E-03
2281 T= 1524. E= -.14734704E+04 F= -.16025668E+04 E0= -.16025554E+04 EK= 0.56528E+02 SP= 0.72E+02 SK= 0.89E-01
Information: wavefunction orthogonal band 1209 0.8994
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160239850709E+04 0.16830E+00 -0.15195E+00 2422 0.897E-01 0.670E-01
RMM: 2 -0.160245331081E+04 -0.54804E-01 -0.37789E-01 2909 0.331E-01 0.100E+00
RMM: 3 -0.160293101868E+04 -0.47771E+00 -0.74646E-02 2574 0.151E-01 0.436E+00
RMM: 4 -0.160263992063E+04 0.29110E+00 -0.47235E-02 2557 0.117E-01 0.300E+00
RMM: 5 -0.160255270487E+04 0.87216E-01 -0.23904E-02 2525 0.884E-02 0.166E+00
RMM: 6 -0.160245465417E+04 0.98051E-01 -0.11465E-02 2502 0.617E-02 0.670E-01
RMM: 7 -0.160244505987E+04 0.95943E-02 -0.75202E-03 2592 0.456E-02 0.410E-01
RMM: 8 -0.160245176539E+04 -0.67055E-02 -0.48378E-03 2564 0.347E-02 0.591E-01
RMM: 9 -0.160243836319E+04 0.13402E-01 -0.24725E-03 2510 0.293E-02 0.265E-01
RMM: 10 -0.160243793354E+04 0.42965E-03 -0.14088E-03 2500 0.235E-02 0.209E-01
RMM: 11 -0.160243786696E+04 0.66583E-04 -0.88015E-04 2489 0.190E-02 0.173E-01
RMM: 12 -0.160243754433E+04 0.32262E-03 -0.42847E-04 2455 0.138E-02 0.114E-01
RMM: 13 -0.160243741490E+04 0.12943E-03 -0.16899E-04 2330 0.880E-03 0.686E-02
RMM: 14 -0.160243735968E+04 0.55221E-04 -0.59990E-05 2064 0.522E-03 0.372E-02
RMM: 15 -0.160243734026E+04 0.19428E-04 -0.25706E-05 1591 0.312E-03 0.182E-02
RMM: 16 -0.160243733792E+04 0.23396E-05 -0.97195E-06 1370 0.197E-03
2282 T= 1507. E= -.14734619E+04 F= -.16024373E+04 E0= -.16024287E+04 EK= 0.55897E+02 SP= 0.73E+02 SK= 0.94E-01
Information: wavefunction orthogonal band 1207 0.8971
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160257147597E+04 -0.13414E+00 -0.14837E+00 2421 0.880E-01 0.612E-01
RMM: 2 -0.160260995433E+04 -0.38478E-01 -0.37790E-01 2934 0.327E-01 0.541E-01
RMM: 3 -0.160335457450E+04 -0.74462E+00 -0.85810E-02 2559 0.162E-01 0.570E+00
RMM: 4 -0.160272262035E+04 0.63195E+00 -0.42833E-02 2487 0.121E-01 0.217E+00
RMM: 5 -0.160268329343E+04 0.39327E-01 -0.19658E-02 2515 0.870E-02 0.160E+00
RMM: 6 -0.160263585618E+04 0.47437E-01 -0.95913E-03 2564 0.518E-02 0.731E-01
RMM: 7 -0.160261913873E+04 0.16717E-01 -0.62618E-03 2554 0.428E-02 0.407E-01
RMM: 8 -0.160262435751E+04 -0.52188E-02 -0.52499E-03 2616 0.352E-02 0.615E-01
RMM: 9 -0.160261134068E+04 0.13017E-01 -0.23337E-03 2508 0.282E-02 0.243E-01
RMM: 10 -0.160261095434E+04 0.38634E-03 -0.12558E-03 2502 0.216E-02 0.170E-01
RMM: 11 -0.160261135504E+04 -0.40070E-03 -0.90218E-04 2538 0.181E-02 0.181E-01
RMM: 12 -0.160261074729E+04 0.60774E-03 -0.46963E-04 2493 0.135E-02 0.103E-01
RMM: 13 -0.160261055472E+04 0.19257E-03 -0.14994E-04 2315 0.827E-03 0.515E-02
RMM: 14 -0.160261055181E+04 0.29117E-05 -0.49727E-05 1878 0.446E-03
2283 T= 1498. E= -.14734538E+04 F= -.16026106E+04 E0= -.16026058E+04 EK= 0.55566E+02 SP= 0.73E+02 SK= 0.95E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160307979331E+04 -0.46924E+00 -0.15057E+00 2421 0.882E-01 0.636E-01
RMM: 2 -0.160312312565E+04 -0.43332E-01 -0.40127E-01 2937 0.327E-01 0.631E-01
RMM: 3 -0.160393095718E+04 -0.80783E+00 -0.88024E-02 2570 0.162E-01 0.582E+00
RMM: 4 -0.160320420452E+04 0.72675E+00 -0.42257E-02 2491 0.120E-01 0.190E+00
RMM: 5 -0.160320332296E+04 0.88156E-03 -0.18042E-02 2538 0.817E-02 0.162E+00
RMM: 6 -0.160314045153E+04 0.62871E-01 -0.88929E-03 2511 0.518E-02 0.624E-01
RMM: 7 -0.160313442244E+04 0.60291E-02 -0.67261E-03 2592 0.429E-02 0.496E-01
RMM: 8 -0.160313054137E+04 0.38811E-02 -0.47409E-03 2591 0.343E-02 0.538E-01
RMM: 9 -0.160312264166E+04 0.78997E-02 -0.22965E-03 2509 0.287E-02 0.276E-01
RMM: 10 -0.160312208672E+04 0.55493E-03 -0.12495E-03 2487 0.221E-02 0.186E-01
RMM: 11 -0.160312186940E+04 0.21733E-03 -0.77811E-04 2488 0.181E-02 0.146E-01
RMM: 12 -0.160312172725E+04 0.14215E-03 -0.37963E-04 2453 0.130E-02 0.102E-01
RMM: 13 -0.160312154301E+04 0.18424E-03 -0.13576E-04 2312 0.793E-03 0.539E-02
RMM: 14 -0.160312152176E+04 0.21248E-04 -0.47705E-05 1846 0.431E-03 0.374E-02
RMM: 15 -0.160312149826E+04 0.23501E-04 -0.21627E-05 1527 0.275E-03 0.221E-02
RMM: 16 -0.160312149289E+04 0.53750E-05 -0.83499E-06 1368 0.181E-03
2284 T= 1498. E= -.14734573E+04 F= -.16031215E+04 E0= -.16031208E+04 EK= 0.55565E+02 SP= 0.74E+02 SK= 0.94E-01
Information: wavefunction orthogonal band 1205 0.8988
Information: wavefunction orthogonal band 1210 0.8952
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160383737393E+04 -0.71588E+00 -0.14371E+00 2420 0.862E-01 0.598E-01
RMM: 2 -0.160388655875E+04 -0.49185E-01 -0.38819E-01 2935 0.318E-01 0.833E-01
RMM: 3 -0.160434566045E+04 -0.45910E+00 -0.71109E-02 2596 0.146E-01 0.441E+00
RMM: 4 -0.160394291166E+04 0.40275E+00 -0.34925E-02 2497 0.108E-01 0.157E+00
RMM: 5 -0.160389586977E+04 0.47042E-01 -0.13490E-02 2491 0.739E-02 0.108E+00
RMM: 6 -0.160394491539E+04 -0.49046E-01 -0.95168E-03 2590 0.477E-02 0.129E+00
RMM: 7 -0.160387923599E+04 0.65679E-01 -0.49966E-03 2514 0.407E-02 0.336E-01
RMM: 8 -0.160388220755E+04 -0.29716E-02 -0.25925E-03 2494 0.307E-02 0.366E-01
RMM: 9 -0.160388373630E+04 -0.15287E-02 -0.23550E-03 2609 0.245E-02 0.387E-01
RMM: 10 -0.160387828408E+04 0.54522E-02 -0.16073E-03 2572 0.227E-02 0.239E-01
RMM: 11 -0.160387803897E+04 0.24511E-03 -0.95787E-04 2524 0.191E-02 0.174E-01
RMM: 12 -0.160387771900E+04 0.31997E-03 -0.42542E-04 2466 0.135E-02 0.986E-02
RMM: 13 -0.160387751594E+04 0.20306E-03 -0.14674E-04 2322 0.813E-03 0.462E-02
RMM: 14 -0.160387747640E+04 0.39546E-04 -0.48796E-05 1898 0.434E-03 0.276E-02
RMM: 15 -0.160387747092E+04 0.54820E-05 -0.22286E-05 1547 0.267E-03
2285 T= 1504. E= -.14734885E+04 F= -.16038775E+04 E0= -.16038789E+04 EK= 0.55783E+02 SP= 0.75E+02 SK= 0.94E-01
Information: wavefunction orthogonal band 1206 0.8531
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160452115101E+04 -0.64367E+00 -0.13638E+00 2420 0.838E-01 0.608E-01
RMM: 2 -0.160456976547E+04 -0.48614E-01 -0.37014E-01 2936 0.312E-01 0.771E-01
RMM: 3 -0.160498305175E+04 -0.41329E+00 -0.68905E-02 2564 0.145E-01 0.398E+00
RMM: 4 -0.160471692390E+04 0.26613E+00 -0.33153E-02 2474 0.109E-01 0.235E+00
RMM: 5 -0.160458075881E+04 0.13617E+00 -0.13391E-02 2567 0.685E-02 0.982E-01
RMM: 6 -0.160457345247E+04 0.73063E-02 -0.87350E-03 2567 0.505E-02 0.642E-01
RMM: 7 -0.160456483355E+04 0.86189E-02 -0.38864E-03 2494 0.352E-02 0.423E-01
RMM: 8 -0.160456648027E+04 -0.16467E-02 -0.28611E-03 2581 0.283E-02 0.380E-01
RMM: 9 -0.160456215387E+04 0.43264E-02 -0.19548E-03 2570 0.227E-02 0.322E-01
RMM: 10 -0.160455992003E+04 0.22338E-02 -0.12080E-03 2530 0.212E-02 0.200E-01
RMM: 11 -0.160455987606E+04 0.43972E-04 -0.88233E-04 2561 0.177E-02 0.138E-01
RMM: 12 -0.160455948050E+04 0.39556E-03 -0.42704E-04 2488 0.128E-02 0.919E-02
RMM: 13 -0.160455930021E+04 0.18029E-03 -0.13634E-04 2320 0.779E-03 0.615E-02
RMM: 14 -0.160455924865E+04 0.51556E-04 -0.43023E-05 1821 0.433E-03 0.314E-02
RMM: 15 -0.160455923675E+04 0.11904E-04 -0.17614E-05 1454 0.258E-03 0.205E-02
RMM: 16 -0.160455923410E+04 0.26514E-05 -0.88499E-06 1371 0.186E-03
2286 T= 1508. E= -.14735099E+04 F= -.16045592E+04 E0= -.16045593E+04 EK= 0.55931E+02 SP= 0.75E+02 SK= 0.96E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160485260809E+04 -0.29337E+00 -0.13957E+00 2421 0.842E-01 0.594E-01
RMM: 2 -0.160495053870E+04 -0.97931E-01 -0.37735E-01 2915 0.319E-01 0.148E+00
RMM: 3 -0.160500325484E+04 -0.52716E-01 -0.56315E-02 2643 0.133E-01 0.218E+00
RMM: 4 -0.160510437598E+04 -0.10112E+00 -0.36481E-02 2568 0.977E-02 0.204E+00
RMM: 5 -0.160496851264E+04 0.13586E+00 -0.16418E-02 2505 0.709E-02 0.162E+00
RMM: 6 -0.160489503376E+04 0.73479E-01 -0.93496E-03 2507 0.553E-02 0.465E-01
RMM: 7 -0.160489835186E+04 -0.33181E-02 -0.53320E-03 2586 0.385E-02 0.413E-01
RMM: 8 -0.160490057578E+04 -0.22239E-02 -0.38542E-03 2592 0.306E-02 0.563E-01
RMM: 9 -0.160489182358E+04 0.87522E-02 -0.19832E-03 2508 0.263E-02 0.196E-01
RMM: 10 -0.160489180118E+04 0.22399E-04 -0.12091E-03 2514 0.216E-02 0.172E-01
RMM: 11 -0.160489161923E+04 0.18195E-03 -0.59154E-04 2462 0.161E-02 0.117E-01
RMM: 12 -0.160489142328E+04 0.19595E-03 -0.25498E-04 2405 0.103E-02 0.752E-02
RMM: 13 -0.160489129853E+04 0.12475E-03 -0.87707E-05 2268 0.621E-03 0.366E-02
RMM: 14 -0.160489127665E+04 0.21883E-04 -0.34393E-05 1675 0.356E-03 0.263E-02
RMM: 15 -0.160489127184E+04 0.48083E-05 -0.14450E-05 1393 0.235E-03
2287 T= 1503. E= -.14735100E+04 F= -.16048913E+04 E0= -.16048867E+04 EK= 0.55744E+02 SP= 0.76E+02 SK= 0.98E-01
Information: wavefunction orthogonal band 1208 0.8950
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160484261237E+04 0.48664E-01 -0.14673E+00 2421 0.859E-01 0.597E-01
RMM: 2 -0.160497062706E+04 -0.12801E+00 -0.39951E-01 2914 0.330E-01 0.188E+00
RMM: 3 -0.160496094150E+04 0.96856E-02 -0.58706E-02 2640 0.136E-01 0.181E+00
RMM: 4 -0.160540058265E+04 -0.43964E+00 -0.47201E-02 2603 0.104E-01 0.343E+00
RMM: 5 -0.160492591929E+04 0.47466E+00 -0.23848E-02 2516 0.855E-02 0.137E+00
RMM: 6 -0.160488782096E+04 0.38098E-01 -0.11697E-02 2528 0.615E-02 0.484E-01
RMM: 7 -0.160488772139E+04 0.99566E-04 -0.53191E-03 2547 0.408E-02 0.441E-01
RMM: 8 -0.160489003632E+04 -0.23149E-02 -0.30520E-03 2510 0.316E-02 0.397E-01
RMM: 9 -0.160488734824E+04 0.26881E-02 -0.21336E-03 2546 0.247E-02 0.307E-01
RMM: 10 -0.160488411277E+04 0.32355E-02 -0.12658E-03 2511 0.218E-02 0.174E-01
RMM: 11 -0.160488386955E+04 0.24322E-03 -0.57673E-04 2445 0.160E-02 0.133E-01
RMM: 12 -0.160488370226E+04 0.16729E-03 -0.23655E-04 2358 0.105E-02 0.686E-02
RMM: 13 -0.160488365214E+04 0.50121E-04 -0.82062E-05 2235 0.603E-03 0.321E-02
RMM: 14 -0.160488364477E+04 0.73693E-05 -0.32386E-05 1650 0.335E-03
2288 T= 1489. E= -.14734839E+04 F= -.16048836E+04 E0= -.16048729E+04 EK= 0.55244E+02 SP= 0.76E+02 SK= 0.96E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160483203497E+04 0.51617E-01 -0.15677E+00 2422 0.876E-01 0.576E-01
RMM: 2 -0.160495103611E+04 -0.11900E+00 -0.44331E-01 2924 0.342E-01 0.192E+00
RMM: 3 -0.160495540113E+04 -0.43650E-02 -0.61210E-02 2626 0.139E-01 0.172E+00
RMM: 4 -0.160523973659E+04 -0.28434E+00 -0.44156E-02 2605 0.103E-01 0.323E+00
RMM: 5 -0.160495480381E+04 0.28493E+00 -0.25124E-02 2528 0.858E-02 0.142E+00
RMM: 6 -0.160488259650E+04 0.72207E-01 -0.11421E-02 2505 0.628E-02 0.468E-01
RMM: 7 -0.160488518888E+04 -0.25924E-02 -0.62448E-03 2556 0.429E-02 0.466E-01
RMM: 8 -0.160489273625E+04 -0.75474E-02 -0.48034E-03 2614 0.337E-02 0.522E-01
RMM: 9 -0.160488077814E+04 0.11958E-01 -0.31649E-03 2598 0.287E-02 0.312E-01
RMM: 10 -0.160487853040E+04 0.22477E-02 -0.13964E-03 2485 0.236E-02 0.182E-01
RMM: 11 -0.160487840998E+04 0.12042E-03 -0.71518E-04 2466 0.174E-02 0.145E-01
RMM: 12 -0.160487811150E+04 0.29848E-03 -0.26228E-04 2380 0.114E-02 0.634E-02
RMM: 13 -0.160487807453E+04 0.36969E-04 -0.75015E-05 2220 0.579E-03 0.416E-02
RMM: 14 -0.160487805508E+04 0.19452E-04 -0.29265E-05 1643 0.334E-03 0.239E-02
RMM: 15 -0.160487804932E+04 0.57595E-05 -0.10916E-05 1373 0.211E-03
2289 T= 1476. E= -.14734556E+04 F= -.16048780E+04 E0= -.16048605E+04 EK= 0.54763E+02 SP= 0.77E+02 SK= 0.91E-01
Information: wavefunction orthogonal band 1206 0.8869
Information: wavefunction orthogonal band 1210 0.8415
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160523475138E+04 -0.35670E+00 -0.15471E+00 2420 0.870E-01 0.560E-01
RMM: 2 -0.160535521743E+04 -0.12047E+00 -0.43776E-01 2920 0.337E-01 0.157E+00
RMM: 3 -0.160536166974E+04 -0.64523E-02 -0.61239E-02 2642 0.139E-01 0.184E+00
RMM: 4 -0.160581778407E+04 -0.45611E+00 -0.50754E-02 2573 0.114E-01 0.438E+00
RMM: 5 -0.160532668924E+04 0.49109E+00 -0.24896E-02 2495 0.906E-02 0.111E+00
RMM: 6 -0.160528706245E+04 0.39627E-01 -0.10581E-02 2509 0.618E-02 0.570E-01
RMM: 7 -0.160528635761E+04 0.70484E-03 -0.53246E-03 2552 0.399E-02 0.378E-01
RMM: 8 -0.160529352584E+04 -0.71682E-02 -0.46648E-03 2614 0.327E-02 0.569E-01
RMM: 9 -0.160528096653E+04 0.12559E-01 -0.26430E-03 2539 0.297E-02 0.253E-01
RMM: 10 -0.160528048602E+04 0.48052E-03 -0.13331E-03 2503 0.227E-02 0.188E-01
RMM: 11 -0.160528029063E+04 0.19539E-03 -0.75836E-04 2476 0.179E-02 0.133E-01
RMM: 12 -0.160528003284E+04 0.25779E-03 -0.31257E-04 2427 0.118E-02 0.834E-02
RMM: 13 -0.160527992309E+04 0.10975E-03 -0.96073E-05 2281 0.672E-03 0.340E-02
RMM: 14 -0.160527991172E+04 0.11366E-04 -0.34672E-05 1660 0.336E-03 0.254E-02
RMM: 15 -0.160527989871E+04 0.13012E-04 -0.13524E-05 1382 0.218E-03 0.141E-02
RMM: 16 -0.160527989720E+04 0.15096E-05 -0.65143E-06 1373 0.156E-03
2290 T= 1474. E= -.14734439E+04 F= -.16052799E+04 E0= -.16052562E+04 EK= 0.54697E+02 SP= 0.77E+02 SK= 0.83E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160623726672E+04 -0.95737E+00 -0.14681E+00 2420 0.847E-01 0.597E-01
RMM: 2 -0.160636378479E+04 -0.12652E+00 -0.41561E-01 2928 0.325E-01 0.146E+00
RMM: 3 -0.160637983821E+04 -0.16053E-01 -0.62498E-02 2593 0.140E-01 0.200E+00
RMM: 4 -0.160641530644E+04 -0.35468E-01 -0.41754E-02 2557 0.110E-01 0.186E+00
RMM: 5 -0.160637601761E+04 0.39289E-01 -0.16624E-02 2477 0.764E-02 0.201E+00
RMM: 6 -0.160628433625E+04 0.91681E-01 -0.64628E-03 2566 0.447E-02 0.500E-01
RMM: 7 -0.160628164593E+04 0.26903E-02 -0.34997E-03 2480 0.374E-02 0.352E-01
RMM: 8 -0.160628166454E+04 -0.18615E-04 -0.22731E-03 2508 0.285E-02 0.293E-01
RMM: 9 -0.160628651591E+04 -0.48514E-02 -0.22321E-03 2632 0.248E-02 0.371E-01
RMM: 10 -0.160628109059E+04 0.54253E-02 -0.15829E-03 2617 0.207E-02 0.166E-01
RMM: 11 -0.160628034355E+04 0.74703E-03 -0.62734E-04 2472 0.156E-02 0.120E-01
RMM: 12 -0.160627992341E+04 0.42014E-03 -0.23440E-04 2407 0.101E-02 0.667E-02
RMM: 13 -0.160627983707E+04 0.86343E-04 -0.71605E-05 2193 0.563E-03 0.352E-02
RMM: 14 -0.160627982026E+04 0.16808E-04 -0.25922E-05 1592 0.315E-03 0.209E-02
RMM: 15 -0.160627981587E+04 0.43896E-05 -0.10458E-05 1373 0.206E-03
2291 T= 1489. E= -.14734594E+04 F= -.16062798E+04 E0= -.16062509E+04 EK= 0.55222E+02 SP= 0.78E+02 SK= 0.77E-01
Information: wavefunction orthogonal band 1205 0.8990
Information: wavefunction orthogonal band 1210 0.8994
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160765483213E+04 -0.13750E+01 -0.13640E+00 2420 0.825E-01 0.623E-01
RMM: 2 -0.160772205867E+04 -0.67227E-01 -0.36283E-01 2910 0.311E-01 0.111E+00
RMM: 3 -0.160795153468E+04 -0.22948E+00 -0.63580E-02 2607 0.138E-01 0.322E+00
RMM: 4 -0.160796975349E+04 -0.18219E-01 -0.41278E-02 2546 0.108E-01 0.215E+00
RMM: 5 -0.160777721625E+04 0.19254E+00 -0.18440E-02 2490 0.772E-02 0.232E+00
RMM: 6 -0.160769474785E+04 0.82468E-01 -0.11961E-02 2522 0.633E-02 0.417E-01
RMM: 7 -0.160769482664E+04 -0.78783E-04 -0.44457E-03 2504 0.417E-02 0.362E-01
RMM: 8 -0.160769996458E+04 -0.51379E-02 -0.32447E-03 2567 0.301E-02 0.398E-01
RMM: 9 -0.160769517275E+04 0.47918E-02 -0.20000E-03 2551 0.233E-02 0.290E-01
RMM: 10 -0.160769320287E+04 0.19699E-02 -0.13509E-03 2549 0.218E-02 0.203E-01
RMM: 11 -0.160769308666E+04 0.11621E-03 -0.71684E-04 2482 0.171E-02 0.162E-01
RMM: 12 -0.160769264918E+04 0.43748E-03 -0.29084E-04 2415 0.116E-02 0.753E-02
RMM: 13 -0.160769258384E+04 0.65342E-04 -0.91858E-05 2283 0.643E-03 0.441E-02
RMM: 14 -0.160769255582E+04 0.28017E-04 -0.41950E-05 1754 0.371E-03 0.269E-02
RMM: 15 -0.160769254943E+04 0.63928E-05 -0.15868E-05 1423 0.248E-03
2292 T= 1513. E= -.14734999E+04 F= -.16076925E+04 E0= -.16076596E+04 EK= 0.56140E+02 SP= 0.78E+02 SK= 0.77E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160899135796E+04 -0.12988E+01 -0.14170E+00 2421 0.831E-01 0.658E-01
RMM: 2 -0.160904785752E+04 -0.56500E-01 -0.38599E-01 2926 0.319E-01 0.648E-01
RMM: 3 -0.160957367305E+04 -0.52582E+00 -0.79375E-02 2591 0.149E-01 0.399E+00
RMM: 4 -0.160921137085E+04 0.36230E+00 -0.54880E-02 2487 0.132E-01 0.230E+00
RMM: 5 -0.160924092586E+04 -0.29555E-01 -0.27168E-02 2507 0.954E-02 0.294E+00
RMM: 6 -0.160904147251E+04 0.19945E+00 -0.10809E-02 2487 0.609E-02 0.661E-01
RMM: 7 -0.160903330395E+04 0.81686E-02 -0.66546E-03 2540 0.471E-02 0.323E-01
RMM: 8 -0.160903237237E+04 0.93158E-03 -0.20626E-03 2471 0.278E-02 0.238E-01
RMM: 9 -0.160903426750E+04 -0.18951E-02 -0.13887E-03 2501 0.225E-02 0.264E-01
RMM: 10 -0.160903636848E+04 -0.21010E-02 -0.19176E-03 2703 0.212E-02 0.305E-01
RMM: 11 -0.160903230160E+04 0.40669E-02 -0.11559E-03 2593 0.193E-02 0.166E-01
RMM: 12 -0.160903186335E+04 0.43825E-03 -0.38387E-04 2445 0.128E-02 0.954E-02
RMM: 13 -0.160903171839E+04 0.14496E-03 -0.12484E-04 2303 0.740E-03 0.431E-02
RMM: 14 -0.160903170465E+04 0.13740E-04 -0.44166E-05 1765 0.398E-03 0.270E-02
RMM: 15 -0.160903170058E+04 0.40608E-05 -0.16852E-05 1437 0.260E-03
2293 T= 1535. E= -.14735460E+04 F= -.16090317E+04 E0= -.16089971E+04 EK= 0.56959E+02 SP= 0.78E+02 SK= 0.85E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160977055787E+04 -0.73885E+00 -0.15541E+00 2421 0.864E-01 0.646E-01
RMM: 2 -0.160982623406E+04 -0.55676E-01 -0.42517E-01 2914 0.336E-01 0.719E-01
RMM: 3 -0.161034623540E+04 -0.52000E+00 -0.82509E-02 2591 0.156E-01 0.434E+00
RMM: 4 -0.160996383057E+04 0.38240E+00 -0.40640E-02 2464 0.121E-01 0.235E+00
RMM: 5 -0.160992944843E+04 0.34382E-01 -0.20842E-02 2531 0.811E-02 0.198E+00
RMM: 6 -0.160982360220E+04 0.10585E+00 -0.11637E-02 2511 0.617E-02 0.457E-01
RMM: 7 -0.160982202485E+04 0.15773E-02 -0.54089E-03 2577 0.393E-02 0.410E-01
RMM: 8 -0.160983093688E+04 -0.89120E-02 -0.42288E-03 2576 0.317E-02 0.601E-01
RMM: 9 -0.160981629799E+04 0.14639E-01 -0.24838E-03 2553 0.276E-02 0.224E-01
RMM: 10 -0.160981600096E+04 0.29703E-03 -0.13700E-03 2515 0.229E-02 0.207E-01
RMM: 11 -0.160981586282E+04 0.13814E-03 -0.82194E-04 2483 0.186E-02 0.153E-01
RMM: 12 -0.160981555918E+04 0.30364E-03 -0.37023E-04 2452 0.126E-02 0.933E-02
RMM: 13 -0.160981537908E+04 0.18010E-03 -0.11356E-04 2303 0.718E-03 0.380E-02
RMM: 14 -0.160981536032E+04 0.18766E-04 -0.41530E-05 1757 0.400E-03 0.266E-02
RMM: 15 -0.160981535470E+04 0.56141E-05 -0.16498E-05 1417 0.252E-03
2294 T= 1542. E= -.14735567E+04 F= -.16098154E+04 E0= -.16097819E+04 EK= 0.57221E+02 SP= 0.79E+02 SK= 0.98E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160985485360E+04 -0.39493E-01 -0.16447E+00 2424 0.884E-01 0.627E-01
RMM: 2 -0.161000104428E+04 -0.14619E+00 -0.47163E-01 2909 0.349E-01 0.177E+00
RMM: 3 -0.161000890919E+04 -0.78649E-02 -0.68514E-02 2646 0.146E-01 0.219E+00
RMM: 4 -0.161002462723E+04 -0.15718E-01 -0.43850E-02 2537 0.113E-01 0.183E+00
RMM: 5 -0.161003226709E+04 -0.76399E-02 -0.21632E-02 2500 0.846E-02 0.222E+00
RMM: 6 -0.160992261690E+04 0.10965E+00 -0.10318E-02 2498 0.578E-02 0.747E-01
RMM: 7 -0.160990856347E+04 0.14053E-01 -0.47271E-03 2493 0.431E-02 0.365E-01
RMM: 8 -0.160991610301E+04 -0.75395E-02 -0.39636E-03 2586 0.309E-02 0.536E-01
RMM: 9 -0.160990461286E+04 0.11490E-01 -0.22612E-03 2536 0.270E-02 0.229E-01
RMM: 10 -0.160990423422E+04 0.37864E-03 -0.11433E-03 2485 0.214E-02 0.170E-01
RMM: 11 -0.160990417296E+04 0.61260E-04 -0.67419E-04 2481 0.166E-02 0.118E-01
RMM: 12 -0.160990388298E+04 0.28998E-03 -0.26321E-04 2427 0.108E-02 0.699E-02
RMM: 13 -0.160990379610E+04 0.86878E-04 -0.93660E-05 2282 0.620E-03 0.433E-02
RMM: 14 -0.160990377437E+04 0.21729E-04 -0.38043E-05 1695 0.384E-03 0.243E-02
RMM: 15 -0.160990376954E+04 0.48291E-05 -0.17118E-05 1451 0.247E-03
2295 T= 1530. E= -.14735449E+04 F= -.16099038E+04 E0= -.16098731E+04 EK= 0.56770E+02 SP= 0.79E+02 SK= 0.11E+00
Information: wavefunction orthogonal band 1209 0.8980
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160940804878E+04 0.49573E+00 -0.15965E+00 2421 0.869E-01 0.607E-01
RMM: 2 -0.160968208058E+04 -0.27403E+00 -0.47863E-01 2905 0.348E-01 0.281E+00
RMM: 3 -0.160949329035E+04 0.18879E+00 -0.70955E-02 2616 0.150E-01 0.137E+00
RMM: 4 -0.160958109890E+04 -0.87809E-01 -0.45405E-02 2629 0.108E-01 0.137E+00
RMM: 5 -0.160963938711E+04 -0.58288E-01 -0.21577E-02 2498 0.770E-02 0.259E+00
RMM: 6 -0.160946098657E+04 0.17840E+00 -0.11272E-02 2524 0.601E-02 0.551E-01
RMM: 7 -0.160946316755E+04 -0.21810E-02 -0.59321E-03 2563 0.438E-02 0.419E-01
RMM: 8 -0.160946792601E+04 -0.47585E-02 -0.37335E-03 2541 0.310E-02 0.576E-01
RMM: 9 -0.160945754117E+04 0.10385E-01 -0.21161E-03 2502 0.283E-02 0.201E-01
RMM: 10 -0.160945749460E+04 0.46567E-04 -0.11805E-03 2483 0.220E-02 0.179E-01
RMM: 11 -0.160945729425E+04 0.20035E-03 -0.62256E-04 2469 0.161E-02 0.130E-01
RMM: 12 -0.160945697901E+04 0.31524E-03 -0.23051E-04 2370 0.103E-02 0.573E-02
RMM: 13 -0.160945692421E+04 0.54802E-04 -0.77011E-05 2212 0.562E-03 0.329E-02
RMM: 14 -0.160945691950E+04 0.47109E-05 -0.33654E-05 1669 0.338E-03
2296 T= 1503. E= -.14735300E+04 F= -.16094569E+04 E0= -.16094305E+04 EK= 0.55767E+02 SP= 0.80E+02 SK= 0.12E+00
Information: wavefunction orthogonal band 1208 0.8711
Information: wavefunction orthogonal band 1210 0.8838
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160868064021E+04 0.77628E+00 -0.14724E+00 2420 0.847E-01 0.568E-01
RMM: 2 -0.160872614514E+04 -0.45505E-01 -0.40809E-01 2914 0.330E-01 0.677E-01
RMM: 3 -0.160917794174E+04 -0.45180E+00 -0.72803E-02 2559 0.151E-01 0.424E+00
RMM: 4 -0.160883355882E+04 0.34438E+00 -0.38100E-02 2547 0.107E-01 0.171E+00
RMM: 5 -0.160881022689E+04 0.23332E-01 -0.16189E-02 2530 0.739E-02 0.172E+00
RMM: 6 -0.160873244434E+04 0.77783E-01 -0.86252E-03 2496 0.527E-02 0.513E-01
RMM: 7 -0.160873026252E+04 0.21818E-02 -0.55282E-03 2552 0.407E-02 0.392E-01
RMM: 8 -0.160873560044E+04 -0.53379E-02 -0.40383E-03 2587 0.311E-02 0.551E-01
RMM: 9 -0.160872390829E+04 0.11692E-01 -0.19293E-03 2505 0.258E-02 0.175E-01
RMM: 10 -0.160872409406E+04 -0.18577E-03 -0.11568E-03 2498 0.212E-02 0.179E-01
RMM: 11 -0.160872391611E+04 0.17795E-03 -0.65973E-04 2474 0.169E-02 0.146E-01
RMM: 12 -0.160872364300E+04 0.27311E-03 -0.26686E-04 2395 0.111E-02 0.623E-02
RMM: 13 -0.160872362106E+04 0.21944E-04 -0.92130E-05 2283 0.612E-03 0.402E-02
RMM: 14 -0.160872359772E+04 0.23337E-04 -0.37952E-05 1709 0.348E-03 0.261E-02
RMM: 15 -0.160872358749E+04 0.10230E-04 -0.13037E-05 1387 0.220E-03 0.182E-02
RMM: 16 -0.160872358376E+04 0.37363E-05 -0.66267E-06 1372 0.161E-03
2297 T= 1469. E= -.14735131E+04 F= -.16087236E+04 E0= -.16087026E+04 EK= 0.54488E+02 SP= 0.81E+02 SK= 0.11E+00
Information: wavefunction orthogonal band 1205 0.8723
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160793966738E+04 0.78392E+00 -0.14266E+00 2421 0.842E-01 0.566E-01
RMM: 2 -0.160800380138E+04 -0.64134E-01 -0.38056E-01 2898 0.320E-01 0.906E-01
RMM: 3 -0.160821388369E+04 -0.21008E+00 -0.63138E-02 2622 0.138E-01 0.294E+00
RMM: 4 -0.160811740292E+04 0.96481E-01 -0.36943E-02 2504 0.108E-01 0.216E+00
RMM: 5 -0.160812251732E+04 -0.51144E-02 -0.21113E-02 2512 0.797E-02 0.207E+00
RMM: 6 -0.160798838054E+04 0.13414E+00 -0.11101E-02 2498 0.610E-02 0.706E-01
RMM: 7 -0.160798810939E+04 0.27115E-03 -0.51611E-03 2502 0.428E-02 0.437E-01
RMM: 8 -0.160798623181E+04 0.18776E-02 -0.37001E-03 2560 0.308E-02 0.474E-01
RMM: 9 -0.160798077218E+04 0.54596E-02 -0.21628E-03 2528 0.266E-02 0.258E-01
RMM: 10 -0.160797985257E+04 0.91961E-03 -0.12677E-03 2500 0.226E-02 0.193E-01
RMM: 11 -0.160797979256E+04 0.60004E-04 -0.77292E-04 2502 0.176E-02 0.153E-01
RMM: 12 -0.160797938940E+04 0.40317E-03 -0.33707E-04 2442 0.122E-02 0.789E-02
RMM: 13 -0.160797929613E+04 0.93262E-04 -0.11033E-04 2307 0.696E-03 0.388E-02
RMM: 14 -0.160797927570E+04 0.20430E-04 -0.43912E-05 1742 0.388E-03 0.250E-02
RMM: 15 -0.160797926938E+04 0.63282E-05 -0.14391E-05 1388 0.239E-03
2298 T= 1435. E= -.14734907E+04 F= -.16079793E+04 E0= -.16079627E+04 EK= 0.53243E+02 SP= 0.81E+02 SK= 0.95E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160741447332E+04 0.56480E+00 -0.12807E+00 2421 0.811E-01 0.573E-01
RMM: 2 -0.160745352566E+04 -0.39052E-01 -0.32748E-01 2900 0.303E-01 0.720E-01
RMM: 3 -0.160786628022E+04 -0.41275E+00 -0.63824E-02 2567 0.141E-01 0.408E+00
RMM: 4 -0.160752438122E+04 0.34190E+00 -0.34288E-02 2547 0.100E-01 0.134E+00
RMM: 5 -0.160747458229E+04 0.49799E-01 -0.12076E-02 2487 0.681E-02 0.113E+00
RMM: 6 -0.160747217133E+04 0.24110E-02 -0.69945E-03 2583 0.427E-02 0.778E-01
RMM: 7 -0.160745874130E+04 0.13430E-01 -0.54290E-03 2587 0.379E-02 0.442E-01
RMM: 8 -0.160745595150E+04 0.27898E-02 -0.39416E-03 2611 0.321E-02 0.471E-01
RMM: 9 -0.160744902231E+04 0.69292E-02 -0.18899E-03 2507 0.257E-02 0.236E-01
RMM: 10 -0.160744862588E+04 0.39643E-03 -0.11193E-03 2511 0.209E-02 0.170E-01
RMM: 11 -0.160744849394E+04 0.13194E-03 -0.64444E-04 2479 0.165E-02 0.116E-01
RMM: 12 -0.160744829258E+04 0.20136E-03 -0.25944E-04 2412 0.111E-02 0.763E-02
RMM: 13 -0.160744822103E+04 0.71555E-04 -0.84868E-05 2272 0.618E-03 0.400E-02
RMM: 14 -0.160744820083E+04 0.20203E-04 -0.29513E-05 1644 0.341E-03 0.230E-02
RMM: 15 -0.160744819456E+04 0.62700E-05 -0.11753E-05 1374 0.217E-03
2299 T= 1409. E= -.14734814E+04 F= -.16074482E+04 E0= -.16074344E+04 EK= 0.52266E+02 SP= 0.82E+02 SK= 0.70E-01
Information: wavefunction orthogonal band 1210 0.8667
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160715858157E+04 0.28962E+00 -0.11822E+00 2420 0.773E-01 0.542E-01
RMM: 2 -0.160719561303E+04 -0.37031E-01 -0.30334E-01 2911 0.292E-01 0.565E-01
RMM: 3 -0.160764877799E+04 -0.45316E+00 -0.62520E-02 2619 0.134E-01 0.406E+00
RMM: 4 -0.160726168564E+04 0.38709E+00 -0.35016E-02 2479 0.107E-01 0.165E+00
RMM: 5 -0.160731786410E+04 -0.56178E-01 -0.19685E-02 2518 0.795E-02 0.198E+00
RMM: 6 -0.160720078009E+04 0.11708E+00 -0.91171E-03 2498 0.537E-02 0.626E-01
RMM: 7 -0.160719079558E+04 0.99845E-02 -0.43432E-03 2495 0.405E-02 0.316E-01
RMM: 8 -0.160720010075E+04 -0.93052E-02 -0.30943E-03 2580 0.290E-02 0.487E-01
RMM: 9 -0.160719149844E+04 0.86023E-02 -0.18889E-03 2555 0.226E-02 0.256E-01
RMM: 10 -0.160719022630E+04 0.12721E-02 -0.12062E-03 2539 0.207E-02 0.196E-01
RMM: 11 -0.160718998338E+04 0.24292E-03 -0.73781E-04 2514 0.168E-02 0.135E-01
RMM: 12 -0.160718960103E+04 0.38235E-03 -0.29668E-04 2443 0.113E-02 0.689E-02
RMM: 13 -0.160718950721E+04 0.93824E-04 -0.89418E-05 2267 0.630E-03 0.360E-02
RMM: 14 -0.160718949429E+04 0.12915E-04 -0.29982E-05 1634 0.337E-03 0.229E-02
RMM: 15 -0.160718948894E+04 0.53495E-05 -0.11630E-05 1374 0.212E-03
2300 T= 1392. E= -.14734783E+04 F= -.16071895E+04 E0= -.16071772E+04 EK= 0.51640E+02 SP= 0.82E+02 SK= 0.44E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160714995300E+04 0.39541E-01 -0.12044E+00 2420 0.776E-01 0.558E-01
RMM: 2 -0.160719136490E+04 -0.41412E-01 -0.30376E-01 2909 0.294E-01 0.684E-01
RMM: 3 -0.160751416888E+04 -0.32280E+00 -0.54963E-02 2629 0.128E-01 0.353E+00
RMM: 4 -0.160725284010E+04 0.26133E+00 -0.29183E-02 2471 0.998E-02 0.132E+00
RMM: 5 -0.160725423372E+04 -0.13936E-02 -0.13596E-02 2513 0.672E-02 0.147E+00
RMM: 6 -0.160718800505E+04 0.66229E-01 -0.60595E-03 2497 0.439E-02 0.719E-01
RMM: 7 -0.160718994245E+04 -0.19374E-02 -0.50299E-03 2567 0.389E-02 0.468E-01
RMM: 8 -0.160718536054E+04 0.45819E-02 -0.30840E-03 2562 0.295E-02 0.454E-01
RMM: 9 -0.160718083845E+04 0.45221E-02 -0.16358E-03 2502 0.252E-02 0.178E-01
RMM: 10 -0.160718106695E+04 -0.22850E-03 -0.11895E-03 2530 0.215E-02 0.173E-01
RMM: 11 -0.160718071765E+04 0.34930E-03 -0.65247E-04 2493 0.161E-02 0.113E-01
RMM: 12 -0.160718036283E+04 0.35481E-03 -0.22714E-04 2367 0.998E-03 0.551E-02
RMM: 13 -0.160718031676E+04 0.46072E-04 -0.69261E-05 2140 0.540E-03 0.290E-02
RMM: 14 -0.160718030801E+04 0.87551E-05 -0.25728E-05 1599 0.299E-03
2301 T= 1384. E= -.14734768E+04 F= -.16071803E+04 E0= -.16071685E+04 EK= 0.51356E+02 SP= 0.82E+02 SK= 0.22E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160732009910E+04 -0.13978E+00 -0.11922E+00 2422 0.775E-01 0.554E-01
RMM: 2 -0.160736756840E+04 -0.47469E-01 -0.29455E-01 2905 0.293E-01 0.888E-01
RMM: 3 -0.160756169133E+04 -0.19412E+00 -0.50769E-02 2621 0.125E-01 0.289E+00
RMM: 4 -0.160753510672E+04 0.26585E-01 -0.32281E-02 2495 0.101E-01 0.304E+00
RMM: 5 -0.160742224549E+04 0.11286E+00 -0.16632E-02 2498 0.745E-02 0.113E+00
RMM: 6 -0.160735607097E+04 0.66175E-01 -0.70023E-03 2517 0.498E-02 0.431E-01
RMM: 7 -0.160735846109E+04 -0.23901E-02 -0.51510E-03 2575 0.376E-02 0.430E-01
RMM: 8 -0.160735707970E+04 0.13814E-02 -0.36201E-03 2581 0.308E-02 0.483E-01
RMM: 9 -0.160735058797E+04 0.64917E-02 -0.17714E-03 2506 0.251E-02 0.193E-01
RMM: 10 -0.160735051078E+04 0.77185E-04 -0.11351E-03 2512 0.208E-02 0.162E-01
RMM: 11 -0.160735038954E+04 0.12125E-03 -0.62368E-04 2475 0.161E-02 0.132E-01
RMM: 12 -0.160735003198E+04 0.35756E-03 -0.23219E-04 2380 0.101E-02 0.619E-02
RMM: 13 -0.160734996489E+04 0.67087E-04 -0.72723E-05 2200 0.560E-03 0.293E-02
RMM: 14 -0.160734995354E+04 0.11349E-04 -0.27230E-05 1598 0.307E-03 0.188E-02
RMM: 15 -0.160734994901E+04 0.45319E-05 -0.99542E-06 1372 0.192E-03
2302 T= 1384. E= -.14734841E+04 F= -.16073499E+04 E0= -.16073373E+04 EK= 0.51341E+02 SP= 0.83E+02 SK= 0.70E-02
Information: wavefunction orthogonal band 1208 0.8958
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160755144785E+04 -0.20149E+00 -0.11937E+00 2420 0.772E-01 0.560E-01
RMM: 2 -0.160763471849E+04 -0.83271E-01 -0.30555E-01 2898 0.297E-01 0.134E+00
RMM: 3 -0.160769863881E+04 -0.63920E-01 -0.49195E-02 2640 0.123E-01 0.222E+00
RMM: 4 -0.160769387918E+04 0.47596E-02 -0.37551E-02 2546 0.994E-02 0.154E+00
RMM: 5 -0.160768033522E+04 0.13544E-01 -0.16117E-02 2491 0.710E-02 0.161E+00
RMM: 6 -0.160758953074E+04 0.90804E-01 -0.62875E-03 2491 0.446E-02 0.728E-01
RMM: 7 -0.160758752934E+04 0.20014E-02 -0.49599E-03 2567 0.380E-02 0.413E-01
RMM: 8 -0.160758691232E+04 0.61702E-03 -0.33076E-03 2577 0.295E-02 0.414E-01
RMM: 9 -0.160758261618E+04 0.42961E-02 -0.16649E-03 2502 0.242E-02 0.196E-01
RMM: 10 -0.160758251311E+04 0.10307E-03 -0.10985E-03 2507 0.209E-02 0.170E-01
RMM: 11 -0.160758225969E+04 0.25342E-03 -0.59912E-04 2482 0.156E-02 0.117E-01
RMM: 12 -0.160758203170E+04 0.22799E-03 -0.22800E-04 2397 0.100E-02 0.661E-02
RMM: 13 -0.160758193354E+04 0.98155E-04 -0.77229E-05 2224 0.576E-03 0.333E-02
RMM: 14 -0.160758191909E+04 0.14458E-04 -0.30583E-05 1633 0.328E-03 0.212E-02
RMM: 15 -0.160758191137E+04 0.77195E-05 -0.12749E-05 1376 0.215E-03
2303 T= 1388. E= -.14734900E+04 F= -.16075819E+04 E0= -.16075671E+04 EK= 0.51488E+02 SP= 0.83E+02 SK= 0.43E-03
Information: wavefunction orthogonal band 1210 0.8645
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160775843196E+04 -0.17651E+00 -0.11976E+00 2421 0.778E-01 0.583E-01
RMM: 2 -0.160786782963E+04 -0.10940E+00 -0.30089E-01 2893 0.298E-01 0.170E+00
RMM: 3 -0.160786865098E+04 -0.82135E-03 -0.49852E-02 2654 0.124E-01 0.187E+00
RMM: 4 -0.160790145096E+04 -0.32800E-01 -0.31344E-02 2569 0.941E-02 0.137E+00
RMM: 5 -0.160791208686E+04 -0.10636E-01 -0.15324E-02 2498 0.659E-02 0.208E+00
RMM: 6 -0.160779353235E+04 0.11855E+00 -0.87692E-03 2512 0.533E-02 0.603E-01
RMM: 7 -0.160779415934E+04 -0.62700E-03 -0.48544E-03 2544 0.396E-02 0.381E-01
RMM: 8 -0.160779454531E+04 -0.38597E-03 -0.32256E-03 2554 0.292E-02 0.467E-01
RMM: 9 -0.160778878099E+04 0.57643E-02 -0.16211E-03 2492 0.247E-02 0.196E-01
RMM: 10 -0.160778873718E+04 0.43813E-04 -0.10390E-03 2507 0.202E-02 0.159E-01
RMM: 11 -0.160778856171E+04 0.17547E-03 -0.57335E-04 2484 0.152E-02 0.124E-01
RMM: 12 -0.160778826912E+04 0.29259E-03 -0.22684E-04 2388 0.998E-03 0.593E-02
RMM: 13 -0.160778820425E+04 0.64871E-04 -0.77380E-05 2192 0.561E-03 0.312E-02
RMM: 14 -0.160778819215E+04 0.12099E-04 -0.33014E-05 1662 0.330E-03 0.212E-02
RMM: 15 -0.160778818219E+04 0.99601E-05 -0.12846E-05 1384 0.216E-03
2304 T= 1394. E= -.14734892E+04 F= -.16077882E+04 E0= -.16077719E+04 EK= 0.51711E+02 SP= 0.83E+02 SK= 0.16E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160790063704E+04 -0.11244E+00 -0.12113E+00 2420 0.779E-01 0.555E-01
RMM: 2 -0.160795104993E+04 -0.50413E-01 -0.31189E-01 2907 0.296E-01 0.880E-01
RMM: 3 -0.160813475142E+04 -0.18370E+00 -0.54194E-02 2620 0.128E-01 0.263E+00
RMM: 4 -0.160802171985E+04 0.11303E+00 -0.22311E-02 2465 0.902E-02 0.202E+00
RMM: 5 -0.160797132013E+04 0.50400E-01 -0.10652E-02 2561 0.584E-02 0.112E+00
RMM: 6 -0.160794356980E+04 0.27750E-01 -0.68101E-03 2566 0.448E-02 0.539E-01
RMM: 7 -0.160793736236E+04 0.62074E-02 -0.31419E-03 2488 0.330E-02 0.388E-01
RMM: 8 -0.160794216229E+04 -0.47999E-02 -0.32090E-03 2635 0.277E-02 0.472E-01
RMM: 9 -0.160793347962E+04 0.86827E-02 -0.17479E-03 2551 0.239E-02 0.198E-01
RMM: 10 -0.160793321900E+04 0.26062E-03 -0.88501E-04 2484 0.190E-02 0.147E-01
RMM: 11 -0.160793303452E+04 0.18448E-03 -0.48120E-04 2448 0.146E-02 0.920E-02
RMM: 12 -0.160793300358E+04 0.30940E-04 -0.18666E-04 2352 0.919E-03 0.685E-02
RMM: 13 -0.160793288631E+04 0.11727E-03 -0.64225E-05 2109 0.495E-03 0.305E-02
RMM: 14 -0.160793287321E+04 0.13108E-04 -0.20659E-05 1508 0.280E-03 0.224E-02
RMM: 15 -0.160793286658E+04 0.66275E-05 -0.86761E-06 1370 0.184E-03
2305 T= 1401. E= -.14734884E+04 F= -.16079329E+04 E0= -.16079184E+04 EK= 0.51963E+02 SP= 0.82E+02 SK= 0.93E-02
Information: wavefunction orthogonal band 1206 0.8679
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160795337304E+04 -0.20500E-01 -0.11942E+00 2420 0.768E-01 0.549E-01
RMM: 2 -0.160802149949E+04 -0.68126E-01 -0.32566E-01 2907 0.294E-01 0.118E+00
RMM: 3 -0.160811245705E+04 -0.90958E-01 -0.50991E-02 2624 0.126E-01 0.221E+00
RMM: 4 -0.160827870641E+04 -0.16625E+00 -0.30920E-02 2553 0.949E-02 0.297E+00
RMM: 5 -0.160800335974E+04 0.27535E+00 -0.13605E-02 2481 0.687E-02 0.855E-01
RMM: 6 -0.160800208753E+04 0.12722E-02 -0.88690E-03 2593 0.495E-02 0.604E-01
RMM: 7 -0.160799064388E+04 0.11444E-01 -0.32668E-03 2468 0.339E-02 0.330E-01
RMM: 8 -0.160799562250E+04 -0.49786E-02 -0.30320E-03 2583 0.281E-02 0.455E-01
RMM: 9 -0.160798864731E+04 0.69752E-02 -0.18426E-03 2548 0.240E-02 0.227E-01
RMM: 10 -0.160798812817E+04 0.51915E-03 -0.96084E-04 2499 0.193E-02 0.160E-01
RMM: 11 -0.160798794650E+04 0.18167E-03 -0.55498E-04 2483 0.148E-02 0.104E-01
RMM: 12 -0.160798779559E+04 0.15091E-03 -0.23985E-04 2420 0.982E-03 0.820E-02
RMM: 13 -0.160798759576E+04 0.19983E-03 -0.73693E-05 2235 0.576E-03 0.229E-02
RMM: 14 -0.160798759460E+04 0.11592E-05 -0.22071E-05 1523 0.288E-03
2306 T= 1407. E= -.14734972E+04 F= -.16079876E+04 E0= -.16079781E+04 EK= 0.52201E+02 SP= 0.82E+02 SK= 0.22E-01
Information: wavefunction orthogonal band 1203 0.8903
Information: wavefunction orthogonal band 1210 0.8752
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160784190324E+04 0.14569E+00 -0.11192E+00 2421 0.747E-01 0.522E-01
RMM: 2 -0.160791953122E+04 -0.77628E-01 -0.30552E-01 2909 0.284E-01 0.135E+00
RMM: 3 -0.160796455002E+04 -0.45019E-01 -0.47063E-02 2624 0.121E-01 0.191E+00
RMM: 4 -0.160801159630E+04 -0.47046E-01 -0.27646E-02 2517 0.920E-02 0.254E+00
RMM: 5 -0.160792312656E+04 0.88470E-01 -0.13441E-02 2508 0.662E-02 0.104E+00
RMM: 6 -0.160788611018E+04 0.37016E-01 -0.70320E-03 2549 0.468E-02 0.504E-01
RMM: 7 -0.160787673037E+04 0.93798E-02 -0.34480E-03 2493 0.333E-02 0.331E-01
RMM: 8 -0.160788217683E+04 -0.54465E-02 -0.30287E-03 2602 0.275E-02 0.424E-01
RMM: 9 -0.160787549379E+04 0.66830E-02 -0.21140E-03 2591 0.240E-02 0.258E-01
RMM: 10 -0.160787422765E+04 0.12661E-02 -0.86291E-04 2474 0.189E-02 0.133E-01
RMM: 11 -0.160787415850E+04 0.69156E-04 -0.45236E-04 2450 0.141E-02 0.112E-01
RMM: 12 -0.160787402219E+04 0.13631E-03 -0.17664E-04 2338 0.906E-03 0.666E-02
RMM: 13 -0.160787394553E+04 0.76659E-04 -0.56376E-05 2038 0.494E-03 0.231E-02
RMM: 14 -0.160787393920E+04 0.63315E-05 -0.20083E-05 1490 0.271E-03
2307 T= 1411. E= -.14735000E+04 F= -.16078739E+04 E0= -.16078700E+04 EK= 0.52357E+02 SP= 0.82E+02 SK= 0.40E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160748300162E+04 0.39094E+00 -0.11404E+00 2420 0.748E-01 0.529E-01
RMM: 2 -0.160755496638E+04 -0.71965E-01 -0.32016E-01 2911 0.287E-01 0.977E-01
RMM: 3 -0.160763693642E+04 -0.81970E-01 -0.49408E-02 2642 0.121E-01 0.214E+00
RMM: 4 -0.160767724059E+04 -0.40304E-01 -0.35055E-02 2523 0.101E-01 0.213E+00
RMM: 5 -0.160772284172E+04 -0.45601E-01 -0.23257E-02 2529 0.805E-02 0.279E+00
RMM: 6 -0.160752225463E+04 0.20059E+00 -0.11637E-02 2501 0.640E-02 0.519E-01
RMM: 7 -0.160752094555E+04 0.13091E-02 -0.56421E-03 2549 0.422E-02 0.307E-01
RMM: 8 -0.160752303587E+04 -0.20903E-02 -0.30656E-03 2516 0.288E-02 0.459E-01
RMM: 9 -0.160751672167E+04 0.63142E-02 -0.14087E-03 2467 0.233E-02 0.177E-01
RMM: 10 -0.160751685173E+04 -0.13006E-03 -0.87926E-04 2494 0.185E-02 0.172E-01
RMM: 11 -0.160751669499E+04 0.15674E-03 -0.54382E-04 2489 0.151E-02 0.129E-01
RMM: 12 -0.160751643238E+04 0.26261E-03 -0.23404E-04 2370 0.102E-02 0.677E-02
RMM: 13 -0.160751637177E+04 0.60611E-04 -0.76246E-05 2198 0.580E-03 0.315E-02
RMM: 14 -0.160751636031E+04 0.11457E-04 -0.31020E-05 1632 0.311E-03 0.211E-02
RMM: 15 -0.160751635417E+04 0.61401E-05 -0.10427E-05 1372 0.197E-03
2308 T= 1411. E= -.14734949E+04 F= -.16075164E+04 E0= -.16075159E+04 EK= 0.52353E+02 SP= 0.82E+02 SK= 0.62E-01
Information: wavefunction orthogonal band 1209 0.8976
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160689916015E+04 0.61720E+00 -0.11792E+00 2420 0.756E-01 0.536E-01
RMM: 2 -0.160703959424E+04 -0.14043E+00 -0.35310E-01 2912 0.296E-01 0.193E+00
RMM: 3 -0.160697261008E+04 0.66984E-01 -0.49238E-02 2618 0.125E-01 0.131E+00
RMM: 4 -0.160718964209E+04 -0.21703E+00 -0.38168E-02 2627 0.942E-02 0.218E+00
RMM: 5 -0.160702463808E+04 0.16500E+00 -0.19455E-02 2511 0.736E-02 0.199E+00
RMM: 6 -0.160694055525E+04 0.84083E-01 -0.10843E-02 2531 0.591E-02 0.448E-01
RMM: 7 -0.160693969295E+04 0.86230E-03 -0.52564E-03 2591 0.377E-02 0.378E-01
RMM: 8 -0.160694198766E+04 -0.22947E-02 -0.34827E-03 2566 0.299E-02 0.433E-01
RMM: 9 -0.160693592260E+04 0.60651E-02 -0.16462E-03 2496 0.244E-02 0.193E-01
RMM: 10 -0.160693567793E+04 0.24466E-03 -0.82168E-04 2465 0.186E-02 0.153E-01
RMM: 11 -0.160693542710E+04 0.25083E-03 -0.45312E-04 2460 0.140E-02 0.104E-01
RMM: 12 -0.160693523692E+04 0.19018E-03 -0.16981E-04 2337 0.866E-03 0.527E-02
RMM: 13 -0.160693519015E+04 0.46776E-04 -0.59068E-05 2016 0.484E-03 0.294E-02
RMM: 14 -0.160693518146E+04 0.86882E-05 -0.21138E-05 1512 0.279E-03
2309 T= 1407. E= -.14734859E+04 F= -.16069352E+04 E0= -.16069361E+04 EK= 0.52206E+02 SP= 0.81E+02 SK= 0.89E-01
Information: wavefunction orthogonal band 1209 0.8951
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160623674070E+04 0.69845E+00 -0.11908E+00 2421 0.761E-01 0.536E-01
RMM: 2 -0.160646105944E+04 -0.22432E+00 -0.35342E-01 2895 0.301E-01 0.270E+00
RMM: 3 -0.160629690466E+04 0.16415E+00 -0.53375E-02 2577 0.131E-01 0.108E+00
RMM: 4 -0.160636465458E+04 -0.67750E-01 -0.36148E-02 2608 0.978E-02 0.163E+00
RMM: 5 -0.160632815786E+04 0.36497E-01 -0.14968E-02 2474 0.683E-02 0.126E+00
RMM: 6 -0.160627924057E+04 0.48917E-01 -0.56814E-03 2537 0.408E-02 0.697E-01
RMM: 7 -0.160627377745E+04 0.54631E-02 -0.36055E-03 2534 0.340E-02 0.308E-01
RMM: 8 -0.160628106997E+04 -0.72925E-02 -0.35820E-03 2672 0.278E-02 0.409E-01
RMM: 9 -0.160627423709E+04 0.68329E-02 -0.26908E-03 2652 0.257E-02 0.238E-01
RMM: 10 -0.160627228221E+04 0.19549E-02 -0.10442E-03 2486 0.204E-02 0.134E-01
RMM: 11 -0.160627220526E+04 0.76944E-04 -0.46124E-04 2452 0.138E-02 0.109E-01
RMM: 12 -0.160627203650E+04 0.16876E-03 -0.15956E-04 2319 0.871E-03 0.497E-02
RMM: 13 -0.160627201033E+04 0.26173E-04 -0.51652E-05 1922 0.453E-03 0.274E-02
RMM: 14 -0.160627200747E+04 0.28554E-05 -0.21047E-05 1517 0.273E-03
2310 T= 1403. E= -.14734684E+04 F= -.16062720E+04 E0= -.16062734E+04 EK= 0.52064E+02 SP= 0.81E+02 SK= 0.12E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160575377273E+04 0.51824E+00 -0.12195E+00 2420 0.770E-01 0.548E-01
RMM: 2 -0.160591553597E+04 -0.16176E+00 -0.34647E-01 2906 0.301E-01 0.206E+00
RMM: 3 -0.160582722505E+04 0.88311E-01 -0.50515E-02 2615 0.127E-01 0.137E+00
RMM: 4 -0.160588233179E+04 -0.55107E-01 -0.35578E-02 2586 0.965E-02 0.128E+00
RMM: 5 -0.160586385448E+04 0.18477E-01 -0.14002E-02 2460 0.674E-02 0.151E+00
RMM: 6 -0.160579603858E+04 0.67816E-01 -0.58453E-03 2513 0.426E-02 0.659E-01
RMM: 7 -0.160579499409E+04 0.10445E-02 -0.45550E-03 2591 0.354E-02 0.402E-01
RMM: 8 -0.160579330061E+04 0.16935E-02 -0.26377E-03 2550 0.266E-02 0.429E-01
RMM: 9 -0.160578926088E+04 0.40397E-02 -0.15458E-03 2523 0.235E-02 0.176E-01
RMM: 10 -0.160578914592E+04 0.11496E-03 -0.94868E-04 2507 0.193E-02 0.153E-01
RMM: 11 -0.160578891948E+04 0.22644E-03 -0.49401E-04 2471 0.143E-02 0.109E-01
RMM: 12 -0.160578868859E+04 0.23089E-03 -0.17560E-04 2333 0.892E-03 0.491E-02
RMM: 13 -0.160578864859E+04 0.40001E-04 -0.57022E-05 1999 0.481E-03 0.255E-02
RMM: 14 -0.160578864227E+04 0.63254E-05 -0.24706E-05 1568 0.281E-03
2311 T= 1407. E= -.14734532E+04 F= -.16057886E+04 E0= -.16057899E+04 EK= 0.52182E+02 SP= 0.80E+02 SK= 0.16E+00
Information: wavefunction orthogonal band 1208 0.8913
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160570318281E+04 0.85466E-01 -0.11926E+00 2420 0.765E-01 0.570E-01
RMM: 2 -0.160578290928E+04 -0.79726E-01 -0.33218E-01 2916 0.297E-01 0.115E+00
RMM: 3 -0.160587154188E+04 -0.88633E-01 -0.53100E-02 2604 0.128E-01 0.223E+00
RMM: 4 -0.160591921973E+04 -0.47678E-01 -0.37023E-02 2513 0.104E-01 0.207E+00
RMM: 5 -0.160591387536E+04 0.53444E-02 -0.20583E-02 2526 0.773E-02 0.283E+00
RMM: 6 -0.160574190730E+04 0.17197E+00 -0.11680E-02 2501 0.623E-02 0.529E-01
RMM: 7 -0.160573884290E+04 0.30644E-02 -0.41371E-03 2484 0.412E-02 0.329E-01
RMM: 8 -0.160573810423E+04 0.73867E-03 -0.19249E-03 2517 0.256E-02 0.198E-01
RMM: 9 -0.160573880379E+04 -0.69956E-03 -0.12770E-03 2510 0.211E-02 0.180E-01
RMM: 10 -0.160574082550E+04 -0.20217E-02 -0.12494E-03 2638 0.170E-02 0.270E-01
RMM: 11 -0.160573781881E+04 0.30067E-02 -0.74241E-04 2559 0.155E-02 0.123E-01
RMM: 12 -0.160573759548E+04 0.22333E-03 -0.25060E-04 2396 0.990E-03 0.660E-02
RMM: 13 -0.160573751483E+04 0.80648E-04 -0.72587E-05 2136 0.554E-03 0.362E-02
RMM: 14 -0.160573749331E+04 0.21522E-04 -0.31286E-05 1628 0.324E-03 0.212E-02
RMM: 15 -0.160573748862E+04 0.46868E-05 -0.10377E-05 1373 0.203E-03
2312 T= 1423. E= -.14734557E+04 F= -.16057375E+04 E0= -.16057383E+04 EK= 0.52800E+02 SP= 0.79E+02 SK= 0.20E+00
Information: wavefunction orthogonal band 1210 0.8698
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160609391664E+04 -0.35642E+00 -0.11909E+00 2422 0.761E-01 0.551E-01
RMM: 2 -0.160621247446E+04 -0.11856E+00 -0.33751E-01 2922 0.298E-01 0.172E+00
RMM: 3 -0.160619153952E+04 0.20935E-01 -0.50699E-02 2607 0.127E-01 0.166E+00
RMM: 4 -0.160635048901E+04 -0.15895E+00 -0.36483E-02 2611 0.961E-02 0.198E+00
RMM: 5 -0.160622156931E+04 0.12892E+00 -0.18413E-02 2503 0.721E-02 0.218E+00
RMM: 6 -0.160613430795E+04 0.87261E-01 -0.11403E-02 2530 0.602E-02 0.555E-01
RMM: 7 -0.160613091064E+04 0.33973E-02 -0.40788E-03 2493 0.390E-02 0.320E-01
RMM: 8 -0.160613874828E+04 -0.78376E-02 -0.36224E-03 2599 0.296E-02 0.514E-01
RMM: 9 -0.160612976040E+04 0.89879E-02 -0.24098E-03 2576 0.266E-02 0.219E-01
RMM: 10 -0.160612932437E+04 0.43603E-03 -0.11457E-03 2501 0.209E-02 0.184E-01
RMM: 11 -0.160612888875E+04 0.43562E-03 -0.57092E-04 2459 0.158E-02 0.117E-01
RMM: 12 -0.160612866962E+04 0.21913E-03 -0.21064E-04 2339 0.976E-03 0.588E-02
RMM: 13 -0.160612862679E+04 0.42825E-04 -0.60604E-05 2096 0.530E-03 0.266E-02
RMM: 14 -0.160612862265E+04 0.41477E-05 -0.26439E-05 1594 0.288E-03
2313 T= 1454. E= -.14734709E+04 F= -.16061286E+04 E0= -.16061281E+04 EK= 0.53925E+02 SP= 0.78E+02 SK= 0.23E+00
Information: wavefunction orthogonal band 1206 0.8926
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160675236410E+04 -0.62374E+00 -0.12133E+00 2420 0.770E-01 0.588E-01
RMM: 2 -0.160681831621E+04 -0.65952E-01 -0.33236E-01 2916 0.296E-01 0.972E-01
RMM: 3 -0.160698988873E+04 -0.17157E+00 -0.55377E-02 2605 0.129E-01 0.288E+00
RMM: 4 -0.160693308166E+04 0.56807E-01 -0.43362E-02 2496 0.113E-01 0.245E+00
RMM: 5 -0.160704992152E+04 -0.11684E+00 -0.29484E-02 2552 0.905E-02 0.266E+00
RMM: 6 -0.160679257561E+04 0.25735E+00 -0.12417E-02 2491 0.651E-02 0.520E-01
RMM: 7 -0.160679354313E+04 -0.96752E-03 -0.67275E-03 2555 0.443E-02 0.415E-01
RMM: 8 -0.160679915216E+04 -0.56090E-02 -0.45233E-03 2579 0.323E-02 0.585E-01
RMM: 9 -0.160678743338E+04 0.11719E-01 -0.23678E-03 2526 0.276E-02 0.225E-01
RMM: 10 -0.160678661510E+04 0.81828E-03 -0.11340E-03 2470 0.219E-02 0.161E-01
RMM: 11 -0.160678656300E+04 0.52101E-04 -0.56238E-04 2444 0.158E-02 0.129E-01
RMM: 12 -0.160678636705E+04 0.19595E-03 -0.22789E-04 2340 0.103E-02 0.645E-02
RMM: 13 -0.160678631934E+04 0.47709E-04 -0.80021E-05 2251 0.575E-03 0.405E-02
RMM: 14 -0.160678630171E+04 0.17634E-04 -0.30357E-05 1631 0.327E-03 0.223E-02
RMM: 15 -0.160678629977E+04 0.19330E-05 -0.12006E-05 1374 0.210E-03
2314 T= 1493. E= -.14734877E+04 F= -.16067863E+04 E0= -.16067835E+04 EK= 0.55375E+02 SP= 0.78E+02 SK= 0.25E+00
Information: wavefunction orthogonal band 1207 0.8953
Information: wavefunction orthogonal band 1209 0.8975
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160749165340E+04 -0.70535E+00 -0.12166E+00 2420 0.778E-01 0.589E-01
RMM: 2 -0.160763495074E+04 -0.14330E+00 -0.33186E-01 2895 0.297E-01 0.202E+00
RMM: 3 -0.160758502981E+04 0.49921E-01 -0.52941E-02 2576 0.130E-01 0.163E+00
RMM: 4 -0.160803753352E+04 -0.45250E+00 -0.46275E-02 2566 0.109E-01 0.403E+00
RMM: 5 -0.160755787240E+04 0.47966E+00 -0.21650E-02 2489 0.839E-02 0.893E-01
RMM: 6 -0.160752908862E+04 0.28784E-01 -0.96574E-03 2540 0.556E-02 0.465E-01
RMM: 7 -0.160753896869E+04 -0.98801E-02 -0.54921E-03 2523 0.400E-02 0.584E-01
RMM: 8 -0.160752877100E+04 0.10198E-01 -0.33392E-03 2538 0.305E-02 0.416E-01
RMM: 9 -0.160752525937E+04 0.35116E-02 -0.16178E-03 2487 0.252E-02 0.204E-01
RMM: 10 -0.160752517288E+04 0.86491E-04 -0.10200E-03 2513 0.194E-02 0.168E-01
RMM: 11 -0.160752479279E+04 0.38008E-03 -0.54378E-04 2472 0.147E-02 0.121E-01
RMM: 12 -0.160752456644E+04 0.22635E-03 -0.20566E-04 2336 0.966E-03 0.511E-02
RMM: 13 -0.160752453691E+04 0.29530E-04 -0.74397E-05 2112 0.512E-03 0.338E-02
RMM: 14 -0.160752452319E+04 0.13727E-04 -0.23938E-05 1587 0.295E-03 0.166E-02
RMM: 15 -0.160752452141E+04 0.17713E-05 -0.91757E-06 1363 0.185E-03
2315 T= 1535. E= -.14735082E+04 F= -.16075245E+04 E0= -.16075192E+04 EK= 0.56931E+02 SP= 0.77E+02 SK= 0.24E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160813028775E+04 -0.60576E+00 -0.12089E+00 2420 0.774E-01 0.581E-01
RMM: 2 -0.160817877980E+04 -0.48492E-01 -0.33232E-01 2912 0.293E-01 0.842E-01
RMM: 3 -0.160847829871E+04 -0.29952E+00 -0.59376E-02 2586 0.134E-01 0.344E+00
RMM: 4 -0.160828475318E+04 0.19355E+00 -0.34262E-02 2508 0.104E-01 0.158E+00
RMM: 5 -0.160831154914E+04 -0.26796E-01 -0.18436E-02 2549 0.728E-02 0.245E+00
RMM: 6 -0.160816849871E+04 0.14305E+00 -0.10641E-02 2505 0.575E-02 0.610E-01
RMM: 7 -0.160816582612E+04 0.26726E-02 -0.44197E-03 2495 0.413E-02 0.345E-01
RMM: 8 -0.160816504078E+04 0.78535E-03 -0.19086E-03 2476 0.266E-02 0.248E-01
RMM: 9 -0.160816850369E+04 -0.34629E-02 -0.17189E-03 2570 0.227E-02 0.308E-01
RMM: 10 -0.160816499250E+04 0.35112E-02 -0.11993E-03 2579 0.178E-02 0.201E-01
RMM: 11 -0.160816397651E+04 0.10160E-02 -0.59401E-04 2489 0.156E-02 0.122E-01
RMM: 12 -0.160816381068E+04 0.16583E-03 -0.23872E-04 2386 0.104E-02 0.636E-02
RMM: 13 -0.160816375770E+04 0.52975E-04 -0.76785E-05 2235 0.583E-03 0.318E-02
RMM: 14 -0.160816375275E+04 0.49471E-05 -0.27127E-05 1610 0.316E-03
2316 T= 1574. E= -.14735314E+04 F= -.16081638E+04 E0= -.16081575E+04 EK= 0.58375E+02 SP= 0.76E+02 SK= 0.21E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160849587767E+04 -0.33212E+00 -0.12294E+00 2420 0.773E-01 0.581E-01
RMM: 2 -0.160853942120E+04 -0.43544E-01 -0.35524E-01 2918 0.294E-01 0.616E-01
RMM: 3 -0.160898730287E+04 -0.44788E+00 -0.62965E-02 2579 0.137E-01 0.403E+00
RMM: 4 -0.160859243942E+04 0.39486E+00 -0.32898E-02 2463 0.106E-01 0.101E+00
RMM: 5 -0.160853793411E+04 0.54505E-01 -0.11657E-02 2502 0.665E-02 0.456E-01
RMM: 6 -0.160859557095E+04 -0.57637E-01 -0.78781E-03 2591 0.421E-02 0.145E+00
RMM: 7 -0.160853589969E+04 0.59671E-01 -0.46410E-03 2531 0.365E-02 0.422E-01
RMM: 8 -0.160854129589E+04 -0.53962E-02 -0.37633E-03 2630 0.310E-02 0.529E-01
RMM: 9 -0.160853261368E+04 0.86822E-02 -0.19718E-03 2550 0.248E-02 0.206E-01
RMM: 10 -0.160853215758E+04 0.45609E-03 -0.88850E-04 2460 0.196E-02 0.144E-01
RMM: 11 -0.160853210286E+04 0.54719E-04 -0.49157E-04 2466 0.147E-02 0.125E-01
RMM: 12 -0.160853192074E+04 0.18213E-03 -0.20455E-04 2368 0.995E-03 0.685E-02
RMM: 13 -0.160853187419E+04 0.46543E-04 -0.80502E-05 2256 0.568E-03 0.375E-02
RMM: 14 -0.160853185364E+04 0.20552E-04 -0.26108E-05 1618 0.331E-03 0.221E-02
RMM: 15 -0.160853185056E+04 0.30789E-05 -0.10078E-05 1369 0.201E-03
2317 T= 1604. E= -.14735573E+04 F= -.16085319E+04 E0= -.16085268E+04 EK= 0.59492E+02 SP= 0.75E+02 SK= 0.17E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160835800844E+04 0.17385E+00 -0.13596E+00 2423 0.796E-01 0.587E-01
RMM: 2 -0.160841087546E+04 -0.52867E-01 -0.41351E-01 2940 0.309E-01 0.765E-01
RMM: 3 -0.160874871859E+04 -0.33784E+00 -0.61942E-02 2575 0.139E-01 0.356E+00
RMM: 4 -0.160846188548E+04 0.28683E+00 -0.29813E-02 2488 0.101E-01 0.171E+00
RMM: 5 -0.160845262941E+04 0.92561E-02 -0.12425E-02 2483 0.687E-02 0.130E+00
RMM: 6 -0.160841852057E+04 0.34109E-01 -0.69687E-03 2581 0.428E-02 0.607E-01
RMM: 7 -0.160840335013E+04 0.15170E-01 -0.39788E-03 2505 0.362E-02 0.353E-01
RMM: 8 -0.160840892305E+04 -0.55729E-02 -0.32807E-03 2581 0.300E-02 0.454E-01
RMM: 9 -0.160840114075E+04 0.77823E-02 -0.17020E-03 2535 0.226E-02 0.217E-01
RMM: 10 -0.160840060600E+04 0.53474E-03 -0.10335E-03 2515 0.201E-02 0.162E-01
RMM: 11 -0.160840050011E+04 0.10589E-03 -0.59430E-04 2476 0.162E-02 0.112E-01
RMM: 12 -0.160840038418E+04 0.11593E-03 -0.24297E-04 2406 0.104E-02 0.662E-02
RMM: 13 -0.160840028388E+04 0.10030E-03 -0.72863E-05 2194 0.564E-03 0.335E-02
RMM: 14 -0.160840026721E+04 0.16668E-04 -0.29155E-05 1617 0.317E-03 0.221E-02
RMM: 15 -0.160840026418E+04 0.30291E-05 -0.10533E-05 1375 0.201E-03
2318 T= 1618. E= -.14735791E+04 F= -.16084003E+04 E0= -.16083967E+04 EK= 0.60022E+02 SP= 0.75E+02 SK= 0.12E+00
Information: wavefunction orthogonal band 1209 0.8928
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160747750571E+04 0.92276E+00 -0.13995E+00 2421 0.816E-01 0.626E-01
RMM: 2 -0.160756374619E+04 -0.86240E-01 -0.41848E-01 2935 0.316E-01 0.121E+00
RMM: 3 -0.160770233720E+04 -0.13859E+00 -0.59167E-02 2617 0.136E-01 0.266E+00
RMM: 4 -0.160765325030E+04 0.49087E-01 -0.40798E-02 2509 0.110E-01 0.197E+00
RMM: 5 -0.160768940000E+04 -0.36150E-01 -0.21812E-02 2510 0.826E-02 0.219E+00
RMM: 6 -0.160752585241E+04 0.16355E+00 -0.10414E-02 2496 0.588E-02 0.502E-01
RMM: 7 -0.160752297986E+04 0.28726E-02 -0.51263E-03 2540 0.417E-02 0.345E-01
RMM: 8 -0.160753696780E+04 -0.13988E-01 -0.42678E-03 2602 0.314E-02 0.624E-01
RMM: 9 -0.160752041372E+04 0.16554E-01 -0.20497E-03 2521 0.257E-02 0.193E-01
RMM: 10 -0.160752061635E+04 -0.20262E-03 -0.11509E-03 2506 0.209E-02 0.181E-01
RMM: 11 -0.160752019021E+04 0.42614E-03 -0.63598E-04 2478 0.162E-02 0.124E-01
RMM: 12 -0.160751997207E+04 0.21814E-03 -0.26185E-04 2395 0.109E-02 0.566E-02
RMM: 13 -0.160751992962E+04 0.42443E-04 -0.84709E-05 2248 0.586E-03 0.333E-02
RMM: 14 -0.160751991795E+04 0.11673E-04 -0.30549E-05 1626 0.330E-03 0.247E-02
RMM: 15 -0.160751991456E+04 0.33913E-05 -0.12121E-05 1379 0.213E-03
2319 T= 1610. E= -.14735731E+04 F= -.16075199E+04 E0= -.16075160E+04 EK= 0.59717E+02 SP= 0.74E+02 SK= 0.84E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160583084697E+04 0.16891E+01 -0.14768E+00 2420 0.839E-01 0.630E-01
RMM: 2 -0.160587736092E+04 -0.46514E-01 -0.41227E-01 2930 0.322E-01 0.577E-01
RMM: 3 -0.160650740441E+04 -0.63004E+00 -0.80016E-02 2581 0.153E-01 0.447E+00
RMM: 4 -0.160602513419E+04 0.48227E+00 -0.41282E-02 2460 0.118E-01 0.172E+00
RMM: 5 -0.160597223002E+04 0.52904E-01 -0.18859E-02 2549 0.775E-02 0.223E+00
RMM: 6 -0.160587786753E+04 0.94362E-01 -0.10887E-02 2502 0.592E-02 0.554E-01
RMM: 7 -0.160587634770E+04 0.15198E-02 -0.54291E-03 2525 0.443E-02 0.416E-01
RMM: 8 -0.160587583871E+04 0.50900E-03 -0.22085E-03 2459 0.291E-02 0.294E-01
RMM: 9 -0.160587825965E+04 -0.24209E-02 -0.20617E-03 2587 0.237E-02 0.336E-01
RMM: 10 -0.160587458683E+04 0.36728E-02 -0.17465E-03 2607 0.226E-02 0.215E-01
RMM: 11 -0.160587358716E+04 0.99967E-03 -0.77097E-04 2477 0.181E-02 0.116E-01
RMM: 12 -0.160587344814E+04 0.13902E-03 -0.31556E-04 2434 0.116E-02 0.716E-02
RMM: 13 -0.160587332663E+04 0.12151E-03 -0.92056E-05 2288 0.628E-03 0.378E-02
RMM: 14 -0.160587330118E+04 0.25452E-04 -0.33429E-05 1659 0.350E-03 0.243E-02
RMM: 15 -0.160587329666E+04 0.45229E-05 -0.12648E-05 1375 0.219E-03
2320 T= 1579. E= -.14735336E+04 F= -.16058733E+04 E0= -.16058674E+04 EK= 0.58566E+02 SP= 0.74E+02 SK= 0.56E-01
Information: wavefunction orthogonal band 1210 0.8800
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160381439601E+04 0.20589E+01 -0.15246E+00 2421 0.859E-01 0.596E-01
RMM: 2 -0.160388247865E+04 -0.68083E-01 -0.42181E-01 2922 0.327E-01 0.108E+00
RMM: 3 -0.160403867833E+04 -0.15620E+00 -0.61897E-02 2628 0.139E-01 0.265E+00
RMM: 4 -0.160416180057E+04 -0.12312E+00 -0.33332E-02 2533 0.102E-01 0.318E+00
RMM: 5 -0.160386761733E+04 0.29418E+00 -0.14998E-02 2469 0.739E-02 0.707E-01
RMM: 6 -0.160386782044E+04 -0.20312E-03 -0.71629E-03 2557 0.503E-02 0.521E-01
RMM: 7 -0.160386959929E+04 -0.17788E-02 -0.45169E-03 2517 0.353E-02 0.550E-01
RMM: 8 -0.160386483198E+04 0.47673E-02 -0.33853E-03 2578 0.321E-02 0.416E-01
RMM: 9 -0.160386166191E+04 0.31701E-02 -0.24828E-03 2591 0.261E-02 0.313E-01
RMM: 10 -0.160385919305E+04 0.24689E-02 -0.15610E-03 2553 0.230E-02 0.204E-01
RMM: 11 -0.160385858579E+04 0.60726E-03 -0.69667E-04 2463 0.174E-02 0.142E-01
RMM: 12 -0.160385831485E+04 0.27094E-03 -0.25279E-04 2353 0.108E-02 0.680E-02
RMM: 13 -0.160385825225E+04 0.62601E-04 -0.74088E-05 2228 0.586E-03 0.330E-02
RMM: 14 -0.160385824361E+04 0.86372E-05 -0.26091E-05 1599 0.305E-03
2321 T= 1536. E= -.14734907E+04 F= -.16038582E+04 E0= -.16038510E+04 EK= 0.56964E+02 SP= 0.73E+02 SK= 0.42E-01
Information: wavefunction orthogonal band 1208 0.8817
Information: wavefunction orthogonal band 1209 0.8898
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160202378539E+04 0.18345E+01 -0.14544E+00 2420 0.853E-01 0.565E-01
RMM: 2 -0.160206505526E+04 -0.41270E-01 -0.39881E-01 2930 0.319E-01 0.507E-01
RMM: 3 -0.160262803244E+04 -0.56298E+00 -0.75828E-02 2548 0.153E-01 0.475E+00
RMM: 4 -0.160216802407E+04 0.46001E+00 -0.35229E-02 2464 0.111E-01 0.230E+00
RMM: 5 -0.160215465173E+04 0.13372E-01 -0.17455E-02 2528 0.776E-02 0.149E+00
RMM: 6 -0.160207904991E+04 0.75602E-01 -0.87353E-03 2572 0.504E-02 0.530E-01
RMM: 7 -0.160207519356E+04 0.38564E-02 -0.58144E-03 2536 0.420E-02 0.518E-01
RMM: 8 -0.160207316449E+04 0.20291E-02 -0.40395E-03 2560 0.338E-02 0.419E-01
RMM: 9 -0.160206683545E+04 0.63290E-02 -0.18147E-03 2503 0.245E-02 0.244E-01
RMM: 10 -0.160206609100E+04 0.74445E-03 -0.11509E-03 2502 0.207E-02 0.165E-01
RMM: 11 -0.160206583450E+04 0.25650E-03 -0.61556E-04 2467 0.161E-02 0.142E-01
RMM: 12 -0.160206539742E+04 0.43708E-03 -0.23145E-04 2371 0.102E-02 0.623E-02
RMM: 13 -0.160206535596E+04 0.41453E-04 -0.74210E-05 2170 0.549E-03 0.299E-02
RMM: 14 -0.160206533924E+04 0.16725E-04 -0.29344E-05 1633 0.304E-03 0.183E-02
RMM: 15 -0.160206533741E+04 0.18225E-05 -0.95226E-06 1372 0.188E-03
2322 T= 1497. E= -.14734610E+04 F= -.16020653E+04 E0= -.16020586E+04 EK= 0.55528E+02 SP= 0.73E+02 SK= 0.39E-01
Information: wavefunction orthogonal band 1205 0.8834
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160086856992E+04 0.11968E+01 -0.13760E+00 2420 0.830E-01 0.522E-01
RMM: 2 -0.160093597833E+04 -0.67408E-01 -0.37862E-01 2909 0.312E-01 0.112E+00
RMM: 3 -0.160100680136E+04 -0.70823E-01 -0.55072E-02 2614 0.132E-01 0.189E+00
RMM: 4 -0.160094512432E+04 0.61677E-01 -0.22066E-02 2633 0.793E-02 0.948E-01
RMM: 5 -0.160095261624E+04 -0.74919E-02 -0.84663E-03 2515 0.516E-02 0.130E+00
RMM: 6 -0.160092604446E+04 0.26572E-01 -0.53938E-03 2585 0.378E-02 0.752E-01
RMM: 7 -0.160091011595E+04 0.15929E-01 -0.38821E-03 2556 0.356E-02 0.301E-01
RMM: 8 -0.160091727795E+04 -0.71620E-02 -0.31564E-03 2595 0.297E-02 0.449E-01
RMM: 9 -0.160090983728E+04 0.74407E-02 -0.23230E-03 2595 0.255E-02 0.283E-01
RMM: 10 -0.160090800485E+04 0.18324E-02 -0.10584E-03 2492 0.209E-02 0.148E-01
RMM: 11 -0.160090781547E+04 0.18939E-03 -0.45900E-04 2427 0.145E-02 0.101E-01
RMM: 12 -0.160090768163E+04 0.13384E-03 -0.16376E-04 2317 0.871E-03 0.569E-02
RMM: 13 -0.160090763443E+04 0.47199E-04 -0.45574E-05 1843 0.459E-03 0.224E-02
RMM: 14 -0.160090762992E+04 0.45087E-05 -0.14192E-05 1401 0.240E-03
2323 T= 1474. E= -.14734567E+04 F= -.16009076E+04 E0= -.16009024E+04 EK= 0.54699E+02 SP= 0.73E+02 SK= 0.42E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160042662687E+04 0.48101E+00 -0.13646E+00 2420 0.827E-01 0.569E-01
RMM: 2 -0.160047551330E+04 -0.48886E-01 -0.37472E-01 2923 0.309E-01 0.665E-01
RMM: 3 -0.160084140754E+04 -0.36589E+00 -0.64361E-02 2623 0.137E-01 0.370E+00
RMM: 4 -0.160065189755E+04 0.18951E+00 -0.39872E-02 2493 0.109E-01 0.188E+00
RMM: 5 -0.160064485807E+04 0.70395E-02 -0.23140E-02 2524 0.825E-02 0.288E+00
RMM: 6 -0.160046837590E+04 0.17648E+00 -0.11703E-02 2499 0.629E-02 0.428E-01
RMM: 7 -0.160046920157E+04 -0.82567E-03 -0.68573E-03 2549 0.463E-02 0.354E-01
RMM: 8 -0.160047175343E+04 -0.25519E-02 -0.29166E-03 2483 0.311E-02 0.389E-01
RMM: 9 -0.160046802121E+04 0.37322E-02 -0.17626E-03 2502 0.231E-02 0.276E-01
RMM: 10 -0.160046595584E+04 0.20654E-02 -0.11189E-03 2496 0.205E-02 0.188E-01
RMM: 11 -0.160046571289E+04 0.24295E-03 -0.59440E-04 2454 0.163E-02 0.126E-01
RMM: 12 -0.160046547658E+04 0.23631E-03 -0.26122E-04 2399 0.107E-02 0.732E-02
RMM: 13 -0.160046538552E+04 0.91054E-04 -0.88336E-05 2264 0.598E-03 0.459E-02
RMM: 14 -0.160046534070E+04 0.44826E-04 -0.35113E-05 1658 0.348E-03 0.232E-02
RMM: 15 -0.160046533394E+04 0.67580E-05 -0.13309E-05 1376 0.222E-03
2324 T= 1471. E= -.14734749E+04 F= -.16004653E+04 E0= -.16004601E+04 EK= 0.54582E+02 SP= 0.72E+02 SK= 0.48E-01
Information: wavefunction orthogonal band 1208 0.8829
Information: wavefunction orthogonal band 1209 0.8844
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160048563278E+04 -0.20292E-01 -0.14060E+00 2420 0.841E-01 0.600E-01
RMM: 2 -0.160062898834E+04 -0.14336E+00 -0.37842E-01 2911 0.316E-01 0.194E+00
RMM: 3 -0.160059015854E+04 0.38830E-01 -0.55557E-02 2625 0.133E-01 0.168E+00
RMM: 4 -0.160084005669E+04 -0.24990E+00 -0.47815E-02 2524 0.114E-01 0.359E+00
RMM: 5 -0.160063139939E+04 0.20866E+00 -0.27254E-02 2530 0.891E-02 0.136E+00
RMM: 6 -0.160053572895E+04 0.95670E-01 -0.11947E-02 2504 0.632E-02 0.620E-01
RMM: 7 -0.160052671317E+04 0.90158E-02 -0.49125E-03 2503 0.411E-02 0.370E-01
RMM: 8 -0.160054768407E+04 -0.20971E-01 -0.54407E-03 2626 0.348E-02 0.729E-01
RMM: 9 -0.160052447099E+04 0.23213E-01 -0.29210E-03 2564 0.303E-02 0.188E-01
RMM: 10 -0.160052481036E+04 -0.33937E-03 -0.13094E-03 2483 0.228E-02 0.212E-01
RMM: 11 -0.160052427245E+04 0.53791E-03 -0.59467E-04 2445 0.163E-02 0.107E-01
RMM: 12 -0.160052413861E+04 0.13384E-03 -0.24775E-04 2385 0.964E-03 0.714E-02
RMM: 13 -0.160052402792E+04 0.11069E-03 -0.78060E-05 2171 0.552E-03 0.341E-02
RMM: 14 -0.160052401107E+04 0.16843E-04 -0.33005E-05 1652 0.324E-03 0.195E-02
RMM: 15 -0.160052400919E+04 0.18877E-05 -0.11790E-05 1375 0.213E-03
2325 T= 1482. E= -.14734896E+04 F= -.16005240E+04 E0= -.16005154E+04 EK= 0.54997E+02 SP= 0.72E+02 SK= 0.54E-01
Information: wavefunction orthogonal band 1210 0.8787
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160081892414E+04 -0.29491E+00 -0.14392E+00 2421 0.855E-01 0.640E-01
RMM: 2 -0.160086003064E+04 -0.41107E-01 -0.36535E-01 2911 0.318E-01 0.550E-01
RMM: 3 -0.160153129244E+04 -0.67126E+00 -0.84098E-02 2563 0.156E-01 0.449E+00
RMM: 4 -0.160093357479E+04 0.59772E+00 -0.38240E-02 2461 0.116E-01 0.129E+00
RMM: 5 -0.160101921054E+04 -0.85636E-01 -0.21047E-02 2598 0.761E-02 0.264E+00
RMM: 6 -0.160086885245E+04 0.15036E+00 -0.13192E-02 2526 0.632E-02 0.713E-01
RMM: 7 -0.160086207817E+04 0.67743E-02 -0.57134E-03 2498 0.453E-02 0.426E-01
RMM: 8 -0.160087855420E+04 -0.16476E-01 -0.55257E-03 2602 0.357E-02 0.706E-01
RMM: 9 -0.160085757060E+04 0.20984E-01 -0.28370E-03 2533 0.310E-02 0.222E-01
RMM: 10 -0.160085791841E+04 -0.34781E-03 -0.16589E-03 2527 0.246E-02 0.235E-01
RMM: 11 -0.160085745340E+04 0.46501E-03 -0.89094E-04 2478 0.197E-02 0.148E-01
RMM: 12 -0.160085714108E+04 0.31232E-03 -0.35590E-04 2392 0.129E-02 0.688E-02
RMM: 13 -0.160085708111E+04 0.59971E-04 -0.96725E-05 2279 0.653E-03 0.394E-02
RMM: 14 -0.160085706076E+04 0.20346E-04 -0.36344E-05 1688 0.359E-03 0.207E-02
RMM: 15 -0.160085706001E+04 0.75698E-06 -0.11775E-05 1378 0.214E-03
2326 T= 1502. E= -.14735037E+04 F= -.16008571E+04 E0= -.16008419E+04 EK= 0.55707E+02 SP= 0.72E+02 SK= 0.56E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160135145289E+04 -0.49439E+00 -0.15598E+00 2420 0.883E-01 0.633E-01
RMM: 2 -0.160139366410E+04 -0.42211E-01 -0.41731E-01 2925 0.331E-01 0.505E-01
RMM: 3 -0.160227973928E+04 -0.88608E+00 -0.91030E-02 2552 0.165E-01 0.571E+00
RMM: 4 -0.160150488418E+04 0.77486E+00 -0.40122E-02 2462 0.121E-01 0.182E+00
RMM: 5 -0.160143077734E+04 0.74107E-01 -0.17263E-02 2585 0.759E-02 0.137E+00
RMM: 6 -0.160140550141E+04 0.25276E-01 -0.10160E-02 2501 0.581E-02 0.577E-01
RMM: 7 -0.160140557808E+04 -0.76673E-04 -0.60289E-03 2560 0.407E-02 0.506E-01
RMM: 8 -0.160140858815E+04 -0.30101E-02 -0.42392E-03 2583 0.326E-02 0.569E-01
RMM: 9 -0.160139732054E+04 0.11268E-01 -0.22873E-03 2542 0.255E-02 0.260E-01
RMM: 10 -0.160139658337E+04 0.73717E-03 -0.18141E-03 2587 0.244E-02 0.251E-01
RMM: 11 -0.160139548438E+04 0.10990E-02 -0.10760E-03 2531 0.199E-02 0.162E-01
RMM: 12 -0.160139494794E+04 0.53644E-03 -0.38213E-04 2416 0.134E-02 0.597E-02
RMM: 13 -0.160139491972E+04 0.28228E-04 -0.10208E-04 2291 0.683E-03 0.394E-02
RMM: 14 -0.160139490370E+04 0.16012E-04 -0.35038E-05 1689 0.364E-03 0.240E-02
RMM: 15 -0.160139490330E+04 0.40670E-06 -0.13208E-05 1394 0.221E-03
2327 T= 1527. E= -.14735064E+04 F= -.16013949E+04 E0= -.16013712E+04 EK= 0.56637E+02 SP= 0.71E+02 SK= 0.52E-01
Information: wavefunction orthogonal band 1207 0.8956
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160213023881E+04 -0.73534E+00 -0.16436E+00 2423 0.892E-01 0.638E-01
RMM: 2 -0.160222690194E+04 -0.96663E-01 -0.48716E-01 2939 0.343E-01 0.147E+00
RMM: 3 -0.160236598584E+04 -0.13908E+00 -0.64641E-02 2617 0.144E-01 0.276E+00
RMM: 4 -0.160238256774E+04 -0.16582E-01 -0.42852E-02 2553 0.110E-01 0.295E+00
RMM: 5 -0.160226089199E+04 0.12168E+00 -0.20388E-02 2517 0.810E-02 0.128E+00
RMM: 6 -0.160220883776E+04 0.52054E-01 -0.11074E-02 2562 0.558E-02 0.780E-01
RMM: 7 -0.160218385475E+04 0.24983E-01 -0.58453E-03 2500 0.437E-02 0.342E-01
RMM: 8 -0.160219385278E+04 -0.99980E-02 -0.40277E-03 2557 0.337E-02 0.532E-01
RMM: 9 -0.160218280040E+04 0.11052E-01 -0.26885E-03 2557 0.274E-02 0.288E-01
RMM: 10 -0.160218105458E+04 0.17458E-02 -0.13003E-03 2493 0.227E-02 0.208E-01
RMM: 11 -0.160218082908E+04 0.22550E-03 -0.75539E-04 2468 0.183E-02 0.150E-01
RMM: 12 -0.160218058532E+04 0.24376E-03 -0.31876E-04 2397 0.124E-02 0.654E-02
RMM: 13 -0.160218055873E+04 0.26589E-04 -0.95292E-05 2283 0.642E-03 0.473E-02
RMM: 14 -0.160218052749E+04 0.31244E-04 -0.39746E-05 1724 0.374E-03 0.262E-02
RMM: 15 -0.160218052323E+04 0.42537E-05 -0.14695E-05 1397 0.235E-03
2328 T= 1558. E= -.14735180E+04 F= -.16021805E+04 E0= -.16021479E+04 EK= 0.57788E+02 SP= 0.71E+02 SK= 0.42E-01
Information: wavefunction orthogonal band 1206 0.8945
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160309389990E+04 -0.91337E+00 -0.16973E+00 2421 0.911E-01 0.659E-01
RMM: 2 -0.160318031029E+04 -0.86410E-01 -0.50508E-01 2947 0.347E-01 0.134E+00
RMM: 3 -0.160341974619E+04 -0.23944E+00 -0.69990E-02 2599 0.149E-01 0.331E+00
RMM: 4 -0.160369369488E+04 -0.27395E+00 -0.51168E-02 2579 0.115E-01 0.405E+00
RMM: 5 -0.160317668201E+04 0.51701E+00 -0.25006E-02 2518 0.907E-02 0.961E-01
RMM: 6 -0.160315827616E+04 0.18406E-01 -0.12003E-02 2544 0.613E-02 0.583E-01
RMM: 7 -0.160315206011E+04 0.62161E-02 -0.50466E-03 2492 0.415E-02 0.478E-01
RMM: 8 -0.160316208107E+04 -0.10021E-01 -0.46588E-03 2607 0.332E-02 0.638E-01
RMM: 9 -0.160314766190E+04 0.14419E-01 -0.25661E-03 2553 0.274E-02 0.250E-01
RMM: 10 -0.160314742278E+04 0.23912E-03 -0.14874E-03 2522 0.232E-02 0.216E-01
RMM: 11 -0.160314710388E+04 0.31890E-03 -0.97574E-04 2529 0.184E-02 0.163E-01
RMM: 12 -0.160314637533E+04 0.72855E-03 -0.39300E-04 2456 0.129E-02 0.798E-02
RMM: 13 -0.160314630582E+04 0.69506E-04 -0.12593E-04 2314 0.751E-03 0.538E-02
RMM: 14 -0.160314627540E+04 0.30425E-04 -0.48033E-05 1826 0.426E-03 0.346E-02
RMM: 15 -0.160314626814E+04 0.72591E-05 -0.19351E-05 1492 0.271E-03
2329 T= 1592. E= -.14735351E+04 F= -.16031463E+04 E0= -.16031055E+04 EK= 0.59065E+02 SP= 0.71E+02 SK= 0.27E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160402773660E+04 -0.88146E+00 -0.17856E+00 2420 0.942E-01 0.741E-01
RMM: 2 -0.160412607066E+04 -0.98334E-01 -0.51936E-01 2940 0.355E-01 0.145E+00
RMM: 3 -0.160445586816E+04 -0.32980E+00 -0.78993E-02 2581 0.158E-01 0.388E+00
RMM: 4 -0.160490740076E+04 -0.45153E+00 -0.75653E-02 2634 0.129E-01 0.437E+00
RMM: 5 -0.160418547098E+04 0.72193E+00 -0.41015E-02 2540 0.110E-01 0.197E+00
RMM: 6 -0.160409263179E+04 0.92839E-01 -0.20341E-02 2530 0.799E-02 0.704E-01
RMM: 7 -0.160409658977E+04 -0.39580E-02 -0.96331E-03 2585 0.505E-02 0.593E-01
RMM: 8 -0.160409471083E+04 0.18789E-02 -0.63739E-03 2571 0.396E-02 0.629E-01
RMM: 9 -0.160408270936E+04 0.12001E-01 -0.27378E-03 2473 0.316E-02 0.264E-01
RMM: 10 -0.160408224995E+04 0.45941E-03 -0.14496E-03 2473 0.241E-02 0.198E-01
RMM: 11 -0.160408245111E+04 -0.20116E-03 -0.92936E-04 2506 0.190E-02 0.167E-01
RMM: 12 -0.160408188133E+04 0.56978E-03 -0.45619E-04 2474 0.137E-02 0.111E-01
RMM: 13 -0.160408177971E+04 0.10162E-03 -0.17186E-04 2334 0.882E-03 0.649E-02
RMM: 14 -0.160408172869E+04 0.51020E-04 -0.76803E-05 2201 0.515E-03 0.398E-02
RMM: 15 -0.160408170215E+04 0.26544E-04 -0.30218E-05 1652 0.320E-03 0.250E-02
RMM: 16 -0.160408169172E+04 0.10432E-04 -0.12676E-05 1379 0.223E-03 0.146E-02
RMM: 17 -0.160408169099E+04 0.73065E-06 -0.60981E-06 1370 0.154E-03
2330 T= 1623. E= -.14735585E+04 F= -.16040817E+04 E0= -.16040348E+04 EK= 0.60223E+02 SP= 0.70E+02 SK= 0.11E-01
Information: wavefunction orthogonal band 1209 0.8828
Information: wavefunction orthogonal band 1210 0.8786
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160469516236E+04 -0.61347E+00 -0.18418E+00 2421 0.961E-01 0.746E-01
RMM: 2 -0.160479615495E+04 -0.10099E+00 -0.51384E-01 2917 0.360E-01 0.146E+00
RMM: 3 -0.160513790963E+04 -0.34175E+00 -0.81359E-02 2591 0.160E-01 0.404E+00
RMM: 4 -0.160534780259E+04 -0.20989E+00 -0.74323E-02 2622 0.131E-01 0.311E+00
RMM: 5 -0.160494114680E+04 0.40666E+00 -0.38557E-02 2526 0.106E-01 0.333E+00
RMM: 6 -0.160475444694E+04 0.18670E+00 -0.23916E-02 2559 0.873E-02 0.604E-01
RMM: 7 -0.160476126490E+04 -0.68180E-02 -0.10647E-02 2593 0.541E-02 0.531E-01
RMM: 8 -0.160476082872E+04 0.43618E-03 -0.58733E-03 2524 0.392E-02 0.623E-01
RMM: 9 -0.160474915284E+04 0.11676E-01 -0.23839E-03 2458 0.304E-02 0.245E-01
RMM: 10 -0.160474948190E+04 -0.32906E-03 -0.16749E-03 2508 0.248E-02 0.242E-01
RMM: 11 -0.160474920912E+04 0.27277E-03 -0.10490E-03 2509 0.202E-02 0.193E-01
RMM: 12 -0.160474857849E+04 0.63063E-03 -0.48915E-04 2470 0.146E-02 0.925E-02
RMM: 13 -0.160474849116E+04 0.87330E-04 -0.18228E-04 2373 0.878E-03 0.618E-02
RMM: 14 -0.160474844402E+04 0.47138E-04 -0.68854E-05 2099 0.525E-03 0.430E-02
RMM: 15 -0.160474841770E+04 0.26322E-04 -0.29910E-05 1627 0.326E-03 0.271E-02
RMM: 16 -0.160474841366E+04 0.40393E-05 -0.13500E-05 1375 0.233E-03
2331 T= 1644. E= -.14735755E+04 F= -.16047484E+04 E0= -.16046981E+04 EK= 0.60999E+02 SP= 0.70E+02 SK= 0.94E-03
Information: wavefunction orthogonal band 1204 0.8986
Information: wavefunction orthogonal band 1207 0.8911
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160497854656E+04 -0.23013E+00 -0.17965E+00 2420 0.967E-01 0.749E-01
RMM: 2 -0.160505092393E+04 -0.72377E-01 -0.48233E-01 2913 0.355E-01 0.112E+00
RMM: 3 -0.160559442669E+04 -0.54350E+00 -0.85390E-02 2563 0.163E-01 0.477E+00
RMM: 4 -0.160586484252E+04 -0.27042E+00 -0.67465E-02 2556 0.134E-01 0.482E+00
RMM: 5 -0.160505869645E+04 0.80615E+00 -0.31107E-02 2500 0.105E-01 0.117E+00
RMM: 6 -0.160503957071E+04 0.19126E-01 -0.15249E-02 2543 0.701E-02 0.623E-01
RMM: 7 -0.160505286551E+04 -0.13295E-01 -0.78796E-03 2528 0.479E-02 0.761E-01
RMM: 8 -0.160503357831E+04 0.19287E-01 -0.46526E-03 2514 0.364E-02 0.466E-01
RMM: 9 -0.160502924520E+04 0.43331E-02 -0.22008E-03 2482 0.291E-02 0.272E-01
RMM: 10 -0.160502908780E+04 0.15741E-03 -0.14414E-03 2495 0.239E-02 0.226E-01
RMM: 11 -0.160502866742E+04 0.42038E-03 -0.94812E-04 2499 0.197E-02 0.144E-01
RMM: 12 -0.160502840384E+04 0.26357E-03 -0.37847E-04 2426 0.133E-02 0.884E-02
RMM: 13 -0.160502837193E+04 0.31912E-04 -0.14863E-04 2334 0.781E-03 0.631E-02
RMM: 14 -0.160502830122E+04 0.70709E-04 -0.65628E-05 2095 0.455E-03 0.388E-02
RMM: 15 -0.160502827136E+04 0.29860E-04 -0.24793E-05 1603 0.307E-03 0.192E-02
RMM: 16 -0.160502826885E+04 0.25079E-05 -0.10798E-05 1374 0.208E-03
2332 T= 1651. E= -.14735839E+04 F= -.16050283E+04 E0= -.16049778E+04 EK= 0.61254E+02 SP= 0.70E+02 SK= 0.26E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160479135689E+04 0.23691E+00 -0.18143E+00 2420 0.961E-01 0.713E-01
RMM: 2 -0.160484246240E+04 -0.51106E-01 -0.50422E-01 2933 0.359E-01 0.499E-01
RMM: 3 -0.160548147752E+04 -0.63902E+00 -0.10828E-01 2556 0.182E-01 0.579E+00
RMM: 4 -0.160509328034E+04 0.38820E+00 -0.51329E-02 2485 0.129E-01 0.243E+00
RMM: 5 -0.160493489984E+04 0.15838E+00 -0.22806E-02 2494 0.920E-02 0.194E+00
RMM: 6 -0.160488450704E+04 0.50393E-01 -0.13948E-02 2552 0.606E-02 0.100E+00
RMM: 7 -0.160485407388E+04 0.30433E-01 -0.86657E-03 2552 0.509E-02 0.485E-01
RMM: 8 -0.160486220554E+04 -0.81317E-02 -0.58223E-03 2570 0.386E-02 0.691E-01
RMM: 9 -0.160484571187E+04 0.16494E-01 -0.27179E-03 2507 0.301E-02 0.298E-01
RMM: 10 -0.160484477726E+04 0.93461E-03 -0.13249E-03 2477 0.233E-02 0.197E-01
RMM: 11 -0.160484515239E+04 -0.37513E-03 -0.10704E-03 2533 0.202E-02 0.203E-01
RMM: 12 -0.160484462546E+04 0.52694E-03 -0.55653E-04 2489 0.152E-02 0.114E-01
RMM: 13 -0.160484447665E+04 0.14881E-03 -0.20249E-04 2352 0.959E-03 0.664E-02
RMM: 14 -0.160484441684E+04 0.59806E-04 -0.68885E-05 2149 0.547E-03 0.310E-02
RMM: 15 -0.160484441643E+04 0.41205E-06 -0.28682E-05 1613 0.312E-03
2333 T= 1641. E= -.14735913E+04 F= -.16048444E+04 E0= -.16047971E+04 EK= 0.60894E+02 SP= 0.70E+02 SK= 0.17E-01
Information: wavefunction orthogonal band 1210 0.8953
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160407822358E+04 0.76619E+00 -0.18697E+00 2420 0.970E-01 0.729E-01
RMM: 2 -0.160434729987E+04 -0.26908E+00 -0.53885E-01 2921 0.371E-01 0.256E+00
RMM: 3 -0.160424886849E+04 0.98431E-01 -0.82802E-02 2593 0.161E-01 0.234E+00
RMM: 4 -0.160497160850E+04 -0.72274E+00 -0.86890E-02 2576 0.144E-01 0.520E+00
RMM: 5 -0.160431736033E+04 0.65425E+00 -0.49226E-02 2542 0.119E-01 0.223E+00
RMM: 6 -0.160414065034E+04 0.17671E+00 -0.20856E-02 2498 0.861E-02 0.679E-01
RMM: 7 -0.160415016807E+04 -0.95177E-02 -0.10864E-02 2592 0.534E-02 0.580E-01
RMM: 8 -0.160414418778E+04 0.59803E-02 -0.57224E-03 2514 0.392E-02 0.630E-01
RMM: 9 -0.160413458627E+04 0.96015E-02 -0.25532E-03 2461 0.322E-02 0.263E-01
RMM: 10 -0.160413410897E+04 0.47730E-03 -0.14235E-03 2466 0.244E-02 0.227E-01
RMM: 11 -0.160413396406E+04 0.14491E-03 -0.90157E-04 2463 0.196E-02 0.149E-01
RMM: 12 -0.160413365147E+04 0.31259E-03 -0.44172E-04 2440 0.138E-02 0.102E-01
RMM: 13 -0.160413345130E+04 0.20017E-03 -0.16002E-04 2335 0.821E-03 0.485E-02
RMM: 14 -0.160413341500E+04 0.36310E-04 -0.80210E-05 2152 0.483E-03 0.321E-02
RMM: 15 -0.160413339213E+04 0.22863E-04 -0.32385E-05 1667 0.335E-03 0.228E-02
RMM: 16 -0.160413338911E+04 0.30205E-05 -0.16221E-05 1422 0.250E-03
2334 T= 1615. E= -.14735734E+04 F= -.16041334E+04 E0= -.16040922E+04 EK= 0.59894E+02 SP= 0.71E+02 SK= 0.41E-01
Information: wavefunction orthogonal band 1193 0.8997
Information: wavefunction orthogonal band 1208 0.8968
Information: wavefunction orthogonal band 1209 0.8964
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160310599398E+04 0.10274E+01 -0.18404E+00 2420 0.980E-01 0.731E-01
RMM: 2 -0.160349608864E+04 -0.39009E+00 -0.50299E-01 2867 0.368E-01 0.319E+00
RMM: 3 -0.160324596066E+04 0.25013E+00 -0.85086E-02 2579 0.163E-01 0.208E+00
RMM: 4 -0.160349824037E+04 -0.25228E+00 -0.76990E-02 2622 0.133E-01 0.244E+00
RMM: 5 -0.160353833920E+04 -0.40099E-01 -0.49982E-02 2559 0.112E-01 0.431E+00
RMM: 6 -0.160316675005E+04 0.37159E+00 -0.28454E-02 2522 0.980E-02 0.671E-01
RMM: 7 -0.160316368555E+04 0.30645E-02 -0.13063E-02 2546 0.625E-02 0.498E-01
RMM: 8 -0.160317388593E+04 -0.10200E-01 -0.78156E-03 2549 0.446E-02 0.677E-01
RMM: 9 -0.160315597194E+04 0.17914E-01 -0.34751E-03 2475 0.355E-02 0.256E-01
RMM: 10 -0.160315559137E+04 0.38057E-03 -0.18751E-03 2465 0.279E-02 0.216E-01
RMM: 11 -0.160315555076E+04 0.40610E-04 -0.94935E-04 2468 0.201E-02 0.184E-01
RMM: 12 -0.160315493487E+04 0.61589E-03 -0.39529E-04 2426 0.135E-02 0.807E-02
RMM: 13 -0.160315483121E+04 0.10366E-03 -0.14242E-04 2375 0.771E-03 0.405E-02
RMM: 14 -0.160315482486E+04 0.63552E-05 -0.62556E-05 1995 0.450E-03
2335 T= 1578. E= -.14735285E+04 F= -.16031548E+04 E0= -.16031217E+04 EK= 0.58549E+02 SP= 0.71E+02 SK= 0.65E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160242832976E+04 0.72650E+00 -0.17474E+00 2420 0.956E-01 0.737E-01
RMM: 2 -0.160271903062E+04 -0.29070E+00 -0.46841E-01 2867 0.357E-01 0.315E+00
RMM: 3 -0.160256307986E+04 0.15595E+00 -0.80418E-02 2579 0.160E-01 0.190E+00
RMM: 4 -0.160267966031E+04 -0.11658E+00 -0.68613E-02 2592 0.131E-01 0.243E+00
RMM: 5 -0.160263553971E+04 0.44121E-01 -0.29530E-02 2482 0.956E-02 0.229E+00
RMM: 6 -0.160248799984E+04 0.14754E+00 -0.10998E-02 2490 0.592E-02 0.759E-01
RMM: 7 -0.160248328960E+04 0.47102E-02 -0.91740E-03 2598 0.487E-02 0.413E-01
RMM: 8 -0.160249172127E+04 -0.84317E-02 -0.62853E-03 2587 0.392E-02 0.690E-01
RMM: 9 -0.160247619650E+04 0.15525E-01 -0.33805E-03 2523 0.344E-02 0.297E-01
RMM: 10 -0.160247537651E+04 0.81999E-03 -0.17492E-03 2480 0.271E-02 0.180E-01
RMM: 11 -0.160247521147E+04 0.16504E-03 -0.76662E-04 2433 0.186E-02 0.142E-01
RMM: 12 -0.160247499561E+04 0.21586E-03 -0.28619E-04 2405 0.117E-02 0.758E-02
RMM: 13 -0.160247492627E+04 0.69335E-04 -0.11181E-04 2319 0.683E-03 0.461E-02
RMM: 14 -0.160247491152E+04 0.14757E-04 -0.49875E-05 1865 0.420E-03 0.281E-02
RMM: 15 -0.160247490155E+04 0.99668E-05 -0.20884E-05 1515 0.273E-03
2336 T= 1548. E= -.14734880E+04 F= -.16024749E+04 E0= -.16024506E+04 EK= 0.57431E+02 SP= 0.71E+02 SK= 0.84E-01
Information: wavefunction orthogonal band 1210 0.8702
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160252386857E+04 -0.48957E-01 -0.16954E+00 2420 0.929E-01 0.665E-01
RMM: 2 -0.160257829472E+04 -0.54426E-01 -0.44740E-01 2924 0.346E-01 0.718E-01
RMM: 3 -0.160334790882E+04 -0.76961E+00 -0.96653E-02 2604 0.165E-01 0.534E+00
RMM: 4 -0.160262281666E+04 0.72509E+00 -0.40008E-02 2464 0.123E-01 0.132E+00
RMM: 5 -0.160258533290E+04 0.37484E-01 -0.19031E-02 2510 0.824E-02 0.754E-01
RMM: 6 -0.160263440395E+04 -0.49071E-01 -0.93862E-03 2561 0.507E-02 0.153E+00
RMM: 7 -0.160257797767E+04 0.56426E-01 -0.55072E-03 2516 0.397E-02 0.518E-01
RMM: 8 -0.160257659585E+04 0.13818E-02 -0.26395E-03 2489 0.319E-02 0.376E-01
RMM: 9 -0.160258121324E+04 -0.46174E-02 -0.32750E-03 2670 0.271E-02 0.485E-01
RMM: 10 -0.160257221468E+04 0.89986E-02 -0.23764E-03 2631 0.266E-02 0.217E-01
RMM: 11 -0.160257172383E+04 0.49085E-03 -0.10363E-03 2492 0.204E-02 0.150E-01
RMM: 12 -0.160257132910E+04 0.39474E-03 -0.39338E-04 2435 0.129E-02 0.799E-02
RMM: 13 -0.160257116755E+04 0.16154E-03 -0.12126E-04 2326 0.723E-03 0.487E-02
RMM: 14 -0.160257112438E+04 0.43167E-04 -0.46103E-05 1849 0.413E-03 0.254E-02
RMM: 15 -0.160257112133E+04 0.30571E-05 -0.23303E-05 1530 0.287E-03
2337 T= 1537. E= -.14734784E+04 F= -.16025711E+04 E0= -.16025548E+04 EK= 0.57019E+02 SP= 0.72E+02 SK= 0.99E-01
Information: wavefunction orthogonal band 1203 0.8850
Information: wavefunction orthogonal band 1209 0.8988
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160356205673E+04 -0.99093E+00 -0.16255E+00 2420 0.905E-01 0.660E-01
RMM: 2 -0.160368837581E+04 -0.12632E+00 -0.42597E-01 2899 0.337E-01 0.171E+00
RMM: 3 -0.160374266311E+04 -0.54287E-01 -0.72835E-02 2584 0.150E-01 0.224E+00
RMM: 4 -0.160378001870E+04 -0.37356E-01 -0.40777E-02 2522 0.112E-01 0.271E+00
RMM: 5 -0.160373358343E+04 0.46435E-01 -0.20474E-02 2536 0.784E-02 0.184E+00
RMM: 6 -0.160361409242E+04 0.11949E+00 -0.11401E-02 2561 0.584E-02 0.594E-01
RMM: 7 -0.160361412541E+04 -0.32982E-04 -0.53329E-03 2500 0.422E-02 0.475E-01
RMM: 8 -0.160362225347E+04 -0.81281E-02 -0.54853E-03 2628 0.364E-02 0.669E-01
RMM: 9 -0.160360680839E+04 0.15445E-01 -0.29260E-03 2540 0.316E-02 0.287E-01
RMM: 10 -0.160360604096E+04 0.76743E-03 -0.15491E-03 2484 0.255E-02 0.192E-01
RMM: 11 -0.160360586794E+04 0.17302E-03 -0.86081E-04 2478 0.190E-02 0.134E-01
RMM: 12 -0.160360561426E+04 0.25368E-03 -0.31351E-04 2421 0.121E-02 0.735E-02
RMM: 13 -0.160360553931E+04 0.74951E-04 -0.98421E-05 2306 0.639E-03 0.383E-02
RMM: 14 -0.160360551885E+04 0.20452E-04 -0.48812E-05 1833 0.370E-03 0.236E-02
RMM: 15 -0.160360551454E+04 0.43119E-05 -0.15230E-05 1418 0.244E-03
2338 T= 1550. E= -.14734907E+04 F= -.16036055E+04 E0= -.16035962E+04 EK= 0.57488E+02 SP= 0.73E+02 SK= 0.11E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160537448585E+04 -0.17690E+01 -0.16440E+00 2421 0.912E-01 0.684E-01
RMM: 2 -0.160552339363E+04 -0.14891E+00 -0.43700E-01 2912 0.339E-01 0.162E+00
RMM: 3 -0.160557296558E+04 -0.49572E-01 -0.71114E-02 2594 0.148E-01 0.247E+00
RMM: 4 -0.160587414370E+04 -0.30118E+00 -0.70477E-02 2636 0.123E-01 0.328E+00
RMM: 5 -0.160564123757E+04 0.23291E+00 -0.39237E-02 2529 0.105E-01 0.316E+00
RMM: 6 -0.160542794153E+04 0.21330E+00 -0.23800E-02 2537 0.892E-02 0.624E-01
RMM: 7 -0.160542190231E+04 0.60392E-02 -0.11179E-02 2572 0.565E-02 0.418E-01
RMM: 8 -0.160543633042E+04 -0.14428E-01 -0.64109E-03 2543 0.416E-02 0.642E-01
RMM: 9 -0.160541933695E+04 0.16993E-01 -0.36837E-03 2526 0.338E-02 0.319E-01
RMM: 10 -0.160541771224E+04 0.16247E-02 -0.17171E-03 2474 0.264E-02 0.203E-01
RMM: 11 -0.160541751686E+04 0.19538E-03 -0.92388E-04 2471 0.199E-02 0.140E-01
RMM: 12 -0.160541732089E+04 0.19597E-03 -0.37344E-04 2425 0.130E-02 0.986E-02
RMM: 13 -0.160541721168E+04 0.10921E-03 -0.14563E-04 2333 0.806E-03 0.527E-02
RMM: 14 -0.160541718457E+04 0.27103E-04 -0.62995E-05 2054 0.491E-03 0.318E-02
RMM: 15 -0.160541717303E+04 0.11545E-04 -0.29925E-05 1622 0.334E-03 0.195E-02
RMM: 16 -0.160541717060E+04 0.24320E-05 -0.13534E-05 1392 0.227E-03
2339 T= 1581. E= -.14735277E+04 F= -.16054172E+04 E0= -.16054142E+04 EK= 0.58654E+02 SP= 0.73E+02 SK= 0.14E+00
Information: wavefunction orthogonal band 1206 0.8881
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160740879316E+04 -0.19916E+01 -0.16739E+00 2422 0.917E-01 0.749E-01
RMM: 2 -0.160752369500E+04 -0.11490E+00 -0.45587E-01 2908 0.342E-01 0.119E+00
RMM: 3 -0.160776429812E+04 -0.24060E+00 -0.82682E-02 2577 0.157E-01 0.322E+00
RMM: 4 -0.160779694938E+04 -0.32651E-01 -0.71777E-02 2532 0.140E-01 0.308E+00
RMM: 5 -0.160794596921E+04 -0.14902E+00 -0.46994E-02 2534 0.115E-01 0.454E+00
RMM: 6 -0.160746542211E+04 0.48055E+00 -0.28247E-02 2521 0.977E-02 0.649E-01
RMM: 7 -0.160746474278E+04 0.67933E-03 -0.11414E-02 2537 0.627E-02 0.489E-01
RMM: 8 -0.160746612441E+04 -0.13816E-02 -0.57142E-03 2505 0.401E-02 0.591E-01
RMM: 9 -0.160745587011E+04 0.10254E-01 -0.24693E-03 2453 0.314E-02 0.250E-01
RMM: 10 -0.160745572131E+04 0.14880E-03 -0.13878E-03 2453 0.238E-02 0.215E-01
RMM: 11 -0.160745542896E+04 0.29235E-03 -0.82249E-04 2454 0.193E-02 0.143E-01
RMM: 12 -0.160745532155E+04 0.10741E-03 -0.40941E-04 2433 0.135E-02 0.104E-01
RMM: 13 -0.160745519824E+04 0.12331E-03 -0.16118E-04 2333 0.836E-03 0.559E-02
RMM: 14 -0.160745516866E+04 0.29581E-04 -0.73065E-05 2132 0.500E-03 0.294E-02
RMM: 15 -0.160745515772E+04 0.10937E-04 -0.30504E-05 1626 0.324E-03 0.179E-02
RMM: 16 -0.160745515560E+04 0.21255E-05 -0.12517E-05 1377 0.217E-03
2340 T= 1615. E= -.14735925E+04 F= -.16074552E+04 E0= -.16074584E+04 EK= 0.59927E+02 SP= 0.74E+02 SK= 0.18E+00
Information: wavefunction orthogonal band 1208 0.8925
Information: wavefunction orthogonal band 1209 0.8859
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160880330524E+04 -0.13481E+01 -0.16716E+00 2420 0.918E-01 0.762E-01
RMM: 2 -0.160893341248E+04 -0.13011E+00 -0.45095E-01 2902 0.344E-01 0.164E+00
RMM: 3 -0.160910874209E+04 -0.17533E+00 -0.80846E-02 2564 0.157E-01 0.314E+00
RMM: 4 -0.160965004554E+04 -0.54130E+00 -0.77791E-02 2569 0.138E-01 0.403E+00
RMM: 5 -0.160898384308E+04 0.66620E+00 -0.39156E-02 2508 0.110E-01 0.275E+00
RMM: 6 -0.160885208032E+04 0.13176E+00 -0.20089E-02 2514 0.822E-02 0.393E-01
RMM: 7 -0.160885436995E+04 -0.22896E-02 -0.84426E-03 2551 0.517E-02 0.490E-01
RMM: 8 -0.160885595475E+04 -0.15848E-02 -0.36786E-03 2476 0.351E-02 0.389E-01
RMM: 9 -0.160885507060E+04 0.88415E-03 -0.28170E-03 2557 0.275E-02 0.319E-01
RMM: 10 -0.160885238575E+04 0.26849E-02 -0.20136E-03 2576 0.234E-02 0.220E-01
RMM: 11 -0.160885100309E+04 0.13827E-02 -0.89920E-04 2473 0.192E-02 0.149E-01
RMM: 12 -0.160885070871E+04 0.29439E-03 -0.37742E-04 2429 0.131E-02 0.912E-02
RMM: 13 -0.160885062329E+04 0.85411E-04 -0.13508E-04 2329 0.768E-03 0.526E-02
RMM: 14 -0.160885057036E+04 0.52939E-04 -0.55225E-05 1966 0.450E-03 0.323E-02
RMM: 15 -0.160885056288E+04 0.74791E-05 -0.27040E-05 1604 0.313E-03
2341 T= 1629. E= -.14736415E+04 F= -.16088506E+04 E0= -.16088597E+04 EK= 0.60448E+02 SP= 0.75E+02 SK= 0.25E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160893370871E+04 -0.83138E-01 -0.17458E+00 2420 0.931E-01 0.761E-01
RMM: 2 -0.160898363980E+04 -0.49931E-01 -0.46805E-01 2910 0.352E-01 0.661E-01
RMM: 3 -0.161005638380E+04 -0.10727E+01 -0.11959E-01 2530 0.189E-01 0.669E+00
RMM: 4 -0.160909799072E+04 0.95839E+00 -0.58909E-02 2461 0.145E-01 0.178E+00
RMM: 5 -0.160909013716E+04 0.78536E-02 -0.25099E-02 2570 0.904E-02 0.205E+00
RMM: 6 -0.160899830896E+04 0.91828E-01 -0.13595E-02 2494 0.661E-02 0.631E-01
RMM: 7 -0.160898857141E+04 0.97376E-02 -0.67601E-03 2525 0.467E-02 0.453E-01
RMM: 8 -0.160900335678E+04 -0.14785E-01 -0.57525E-03 2605 0.361E-02 0.642E-01
RMM: 9 -0.160898348476E+04 0.19872E-01 -0.31039E-03 2552 0.305E-02 0.239E-01
RMM: 10 -0.160898349547E+04 -0.10706E-04 -0.15751E-03 2504 0.239E-02 0.241E-01
RMM: 11 -0.160898308769E+04 0.40778E-03 -0.10892E-03 2525 0.203E-02 0.179E-01
RMM: 12 -0.160898264049E+04 0.44721E-03 -0.48147E-04 2454 0.145E-02 0.110E-01
RMM: 13 -0.160898245831E+04 0.18218E-03 -0.15968E-04 2336 0.859E-03 0.492E-02
RMM: 14 -0.160898244987E+04 0.84385E-05 -0.58397E-05 2027 0.454E-03
2342 T= 1607. E= -.14736413E+04 F= -.16089824E+04 E0= -.16089954E+04 EK= 0.59630E+02 SP= 0.75E+02 SK= 0.32E+00
Information: wavefunction orthogonal band 1203 0.8934
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160783983939E+04 0.11426E+01 -0.17608E+00 2420 0.938E-01 0.702E-01
RMM: 2 -0.160812953417E+04 -0.28969E+00 -0.47651E-01 2870 0.361E-01 0.270E+00
RMM: 3 -0.160796080762E+04 0.16873E+00 -0.79308E-02 2570 0.159E-01 0.184E+00
RMM: 4 -0.160842825788E+04 -0.46745E+00 -0.74968E-02 2629 0.130E-01 0.332E+00
RMM: 5 -0.160807358321E+04 0.35467E+00 -0.43514E-02 2529 0.109E-01 0.296E+00
RMM: 6 -0.160789657203E+04 0.17701E+00 -0.24968E-02 2546 0.894E-02 0.606E-01
RMM: 7 -0.160789460486E+04 0.19672E-02 -0.94512E-03 2565 0.530E-02 0.486E-01
RMM: 8 -0.160790169162E+04 -0.70868E-02 -0.58735E-03 2539 0.392E-02 0.612E-01
RMM: 9 -0.160788900174E+04 0.12690E-01 -0.29657E-03 2487 0.324E-02 0.267E-01
RMM: 10 -0.160788795714E+04 0.10446E-02 -0.14747E-03 2456 0.248E-02 0.154E-01
RMM: 11 -0.160788790493E+04 0.52212E-04 -0.79929E-04 2435 0.187E-02 0.124E-01
RMM: 12 -0.160788770605E+04 0.19888E-03 -0.30600E-04 2417 0.122E-02 0.611E-02
RMM: 13 -0.160788766397E+04 0.42082E-04 -0.11829E-04 2384 0.651E-03 0.465E-02
RMM: 14 -0.160788764019E+04 0.23776E-04 -0.48730E-05 1834 0.406E-03 0.294E-02
RMM: 15 -0.160788762453E+04 0.15662E-04 -0.23314E-05 1529 0.295E-03 0.177E-02
RMM: 16 -0.160788762066E+04 0.38659E-05 -0.10730E-05 1372 0.203E-03
2343 T= 1552. E= -.14735883E+04 F= -.16078876E+04 E0= -.16079007E+04 EK= 0.57558E+02 SP= 0.76E+02 SK= 0.37E+00
Information: wavefunction orthogonal band 1208 0.8968
Information: wavefunction orthogonal band 1210 0.8985
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160619786408E+04 0.16898E+01 -0.18618E+00 2420 0.969E-01 0.665E-01
RMM: 2 -0.160636453238E+04 -0.16667E+00 -0.48962E-01 2881 0.368E-01 0.216E+00
RMM: 3 -0.160635515431E+04 0.93781E-02 -0.75263E-02 2601 0.155E-01 0.209E+00
RMM: 4 -0.160639221499E+04 -0.37061E-01 -0.53061E-02 2531 0.122E-01 0.266E+00
RMM: 5 -0.160640834757E+04 -0.16133E-01 -0.29663E-02 2518 0.984E-02 0.210E+00
RMM: 6 -0.160627626855E+04 0.13208E+00 -0.12060E-02 2480 0.624E-02 0.855E-01
RMM: 7 -0.160625082441E+04 0.25444E-01 -0.68236E-03 2518 0.481E-02 0.392E-01
RMM: 8 -0.160626910186E+04 -0.18277E-01 -0.68996E-03 2627 0.401E-02 0.676E-01
RMM: 9 -0.160624977427E+04 0.19328E-01 -0.41964E-03 2584 0.352E-02 0.277E-01
RMM: 10 -0.160624877792E+04 0.99635E-03 -0.19742E-03 2494 0.276E-02 0.200E-01
RMM: 11 -0.160624861479E+04 0.16313E-03 -0.91438E-04 2453 0.199E-02 0.177E-01
RMM: 12 -0.160624808512E+04 0.52967E-03 -0.37362E-04 2422 0.128E-02 0.756E-02
RMM: 13 -0.160624798534E+04 0.99786E-04 -0.11585E-04 2308 0.718E-03 0.362E-02
RMM: 14 -0.160624797577E+04 0.95704E-05 -0.49643E-05 1844 0.402E-03
2344 T= 1481. E= -.14735171E+04 F= -.16062480E+04 E0= -.16062579E+04 EK= 0.54952E+02 SP= 0.77E+02 SK= 0.38E+00
Information: wavefunction orthogonal band 1207 0.8891
Information: wavefunction orthogonal band 1209 0.8822
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160495244683E+04 0.12955E+01 -0.17107E+00 2420 0.952E-01 0.679E-01
RMM: 2 -0.160509479949E+04 -0.14235E+00 -0.43216E-01 2862 0.348E-01 0.196E+00
RMM: 3 -0.160511902454E+04 -0.24225E-01 -0.73161E-02 2620 0.151E-01 0.223E+00
RMM: 4 -0.160503235733E+04 0.86667E-01 -0.25796E-02 2530 0.953E-02 0.937E-01
RMM: 5 -0.160500753567E+04 0.24822E-01 -0.11199E-02 2535 0.599E-02 0.547E-01
RMM: 6 -0.160507131135E+04 -0.63776E-01 -0.80494E-03 2546 0.436E-02 0.168E+00
RMM: 7 -0.160500319526E+04 0.68116E-01 -0.62428E-03 2574 0.421E-02 0.566E-01
RMM: 8 -0.160501200925E+04 -0.88140E-02 -0.53546E-03 2653 0.371E-02 0.592E-01
RMM: 9 -0.160499832902E+04 0.13680E-01 -0.29825E-03 2548 0.319E-02 0.290E-01
RMM: 10 -0.160499778648E+04 0.54254E-03 -0.18935E-03 2540 0.263E-02 0.196E-01
RMM: 11 -0.160499710808E+04 0.67840E-03 -0.72345E-04 2438 0.180E-02 0.112E-01
RMM: 12 -0.160499693743E+04 0.17065E-03 -0.23484E-04 2395 0.107E-02 0.595E-02
RMM: 13 -0.160499690181E+04 0.35617E-04 -0.79659E-05 2222 0.569E-03 0.409E-02
RMM: 14 -0.160499688566E+04 0.16150E-04 -0.35926E-05 1715 0.355E-03 0.272E-02
RMM: 15 -0.160499687588E+04 0.97838E-05 -0.16163E-05 1415 0.247E-03
2345 T= 1423. E= -.14734681E+04 F= -.16049969E+04 E0= -.16050011E+04 EK= 0.52773E+02 SP= 0.78E+02 SK= 0.35E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160465512607E+04 0.34176E+00 -0.14687E+00 2420 0.880E-01 0.669E-01
RMM: 2 -0.160481236145E+04 -0.15724E+00 -0.38069E-01 2875 0.325E-01 0.216E+00
RMM: 3 -0.160479197493E+04 0.20387E-01 -0.64118E-02 2589 0.143E-01 0.200E+00
RMM: 4 -0.160486134906E+04 -0.69374E-01 -0.32421E-02 2554 0.101E-01 0.217E+00
RMM: 5 -0.160472803874E+04 0.13331E+00 -0.13510E-02 2479 0.660E-02 0.124E+00
RMM: 6 -0.160470415237E+04 0.23886E-01 -0.93641E-03 2524 0.541E-02 0.538E-01
RMM: 7 -0.160469758104E+04 0.65713E-02 -0.36613E-03 2489 0.350E-02 0.401E-01
RMM: 8 -0.160471115591E+04 -0.13575E-01 -0.44163E-03 2644 0.317E-02 0.594E-01
RMM: 9 -0.160469500107E+04 0.16155E-01 -0.28270E-03 2598 0.287E-02 0.266E-01
RMM: 10 -0.160469480119E+04 0.19987E-03 -0.15093E-03 2527 0.232E-02 0.220E-01
RMM: 11 -0.160469405715E+04 0.74404E-03 -0.69088E-04 2458 0.175E-02 0.103E-01
RMM: 12 -0.160469391944E+04 0.13771E-03 -0.25357E-04 2404 0.108E-02 0.668E-02
RMM: 13 -0.160469385022E+04 0.69219E-04 -0.77894E-05 2255 0.586E-03 0.409E-02
RMM: 14 -0.160469383069E+04 0.19526E-04 -0.34442E-05 1683 0.356E-03 0.273E-02
RMM: 15 -0.160469382396E+04 0.67317E-05 -0.16198E-05 1422 0.250E-03
2346 T= 1390. E= -.14734779E+04 F= -.16046938E+04 E0= -.16046916E+04 EK= 0.51580E+02 SP= 0.79E+02 SK= 0.29E+00
Information: wavefunction orthogonal band 1210 0.8585
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160513815880E+04 -0.44433E+00 -0.13416E+00 2420 0.845E-01 0.655E-01
RMM: 2 -0.160517290552E+04 -0.34747E-01 -0.31893E-01 2862 0.309E-01 0.685E-01
RMM: 3 -0.160573465331E+04 -0.56175E+00 -0.82114E-02 2513 0.162E-01 0.502E+00
RMM: 4 -0.160536724272E+04 0.36741E+00 -0.48224E-02 2489 0.123E-01 0.195E+00
RMM: 5 -0.160530950159E+04 0.57741E-01 -0.20909E-02 2527 0.848E-02 0.228E+00
RMM: 6 -0.160518089896E+04 0.12860E+00 -0.10447E-02 2481 0.578E-02 0.597E-01
RMM: 7 -0.160517470864E+04 0.61903E-02 -0.58761E-03 2528 0.444E-02 0.379E-01
RMM: 8 -0.160518492754E+04 -0.10219E-01 -0.45939E-03 2592 0.330E-02 0.557E-01
RMM: 9 -0.160517203385E+04 0.12894E-01 -0.25065E-03 2545 0.273E-02 0.278E-01
RMM: 10 -0.160517129718E+04 0.73668E-03 -0.12321E-03 2489 0.220E-02 0.193E-01
RMM: 11 -0.160517131504E+04 -0.17862E-04 -0.86954E-04 2489 0.190E-02 0.163E-01
RMM: 12 -0.160517089942E+04 0.41562E-03 -0.38690E-04 2425 0.136E-02 0.753E-02
RMM: 13 -0.160517086389E+04 0.35528E-04 -0.11654E-04 2303 0.720E-03 0.445E-02
RMM: 14 -0.160517083745E+04 0.26440E-04 -0.50542E-05 1892 0.413E-03 0.305E-02
RMM: 15 -0.160517083033E+04 0.71183E-05 -0.19386E-05 1475 0.267E-03
2347 T= 1381. E= -.14735109E+04 F= -.16051708E+04 E0= -.16051620E+04 EK= 0.51250E+02 SP= 0.80E+02 SK= 0.22E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160594081507E+04 -0.76998E+00 -0.14237E+00 2420 0.866E-01 0.693E-01
RMM: 2 -0.160599362994E+04 -0.52815E-01 -0.32195E-01 2853 0.319E-01 0.930E-01
RMM: 3 -0.160647182976E+04 -0.47820E+00 -0.75093E-02 2565 0.150E-01 0.444E+00
RMM: 4 -0.160634577578E+04 0.12605E+00 -0.49669E-02 2462 0.128E-01 0.386E+00
RMM: 5 -0.160601635858E+04 0.32942E+00 -0.21023E-02 2477 0.872E-02 0.108E+00
RMM: 6 -0.160599108997E+04 0.25269E-01 -0.12460E-02 2557 0.616E-02 0.687E-01
RMM: 7 -0.160597960477E+04 0.11485E-01 -0.56639E-03 2484 0.430E-02 0.445E-01
RMM: 8 -0.160599092627E+04 -0.11322E-01 -0.57469E-03 2634 0.359E-02 0.606E-01
RMM: 9 -0.160597596905E+04 0.14957E-01 -0.32388E-03 2570 0.306E-02 0.316E-01
RMM: 10 -0.160597403711E+04 0.19319E-02 -0.14666E-03 2486 0.238E-02 0.196E-01
RMM: 11 -0.160597433746E+04 -0.30035E-03 -0.10577E-03 2526 0.196E-02 0.155E-01
RMM: 12 -0.160597364440E+04 0.69305E-03 -0.49982E-04 2481 0.140E-02 0.895E-02
RMM: 13 -0.160597345359E+04 0.19082E-03 -0.14845E-04 2357 0.791E-03 0.522E-02
RMM: 14 -0.160597341035E+04 0.43231E-04 -0.51018E-05 1920 0.454E-03 0.340E-02
RMM: 15 -0.160597338996E+04 0.20399E-04 -0.26227E-05 1605 0.302E-03 0.198E-02
RMM: 16 -0.160597338696E+04 0.29923E-05 -0.11287E-05 1374 0.211E-03
2348 T= 1385. E= -.14735249E+04 F= -.16059734E+04 E0= -.16059569E+04 EK= 0.51366E+02 SP= 0.81E+02 SK= 0.17E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160680292021E+04 -0.82953E+00 -0.14803E+00 2421 0.874E-01 0.635E-01
RMM: 2 -0.160689948479E+04 -0.96565E-01 -0.33667E-01 2853 0.326E-01 0.170E+00
RMM: 3 -0.160697717199E+04 -0.77687E-01 -0.60334E-02 2624 0.137E-01 0.233E+00
RMM: 4 -0.160700623638E+04 -0.29064E-01 -0.42255E-02 2610 0.103E-01 0.164E+00
RMM: 5 -0.160699822644E+04 0.80099E-02 -0.21964E-02 2504 0.770E-02 0.276E+00
RMM: 6 -0.160684227668E+04 0.15595E+00 -0.12421E-02 2528 0.626E-02 0.632E-01
RMM: 7 -0.160684032780E+04 0.19489E-02 -0.61274E-03 2532 0.456E-02 0.383E-01
RMM: 8 -0.160684698025E+04 -0.66524E-02 -0.40213E-03 2546 0.337E-02 0.481E-01
RMM: 9 -0.160683930854E+04 0.76717E-02 -0.25489E-03 2541 0.268E-02 0.325E-01
RMM: 10 -0.160683713284E+04 0.21757E-02 -0.14171E-03 2500 0.236E-02 0.173E-01
RMM: 11 -0.160683726657E+04 -0.13373E-03 -0.70311E-04 2471 0.173E-02 0.147E-01
RMM: 12 -0.160683681272E+04 0.45385E-03 -0.29337E-04 2437 0.113E-02 0.751E-02
RMM: 13 -0.160683675670E+04 0.56015E-04 -0.10764E-04 2308 0.684E-03 0.515E-02
RMM: 14 -0.160683671150E+04 0.45199E-04 -0.45469E-05 1806 0.419E-03 0.304E-02
RMM: 15 -0.160683670365E+04 0.78517E-05 -0.19139E-05 1479 0.271E-03
2349 T= 1392. E= -.14735311E+04 F= -.16068367E+04 E0= -.16068120E+04 EK= 0.51646E+02 SP= 0.82E+02 SK= 0.12E+00
Information: wavefunction orthogonal band 1210 0.8999
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160761193668E+04 -0.77523E+00 -0.13954E+00 2421 0.848E-01 0.627E-01
RMM: 2 -0.160764256787E+04 -0.30631E-01 -0.32659E-01 2869 0.313E-01 0.415E-01
RMM: 3 -0.160847726403E+04 -0.83470E+00 -0.87198E-02 2538 0.160E-01 0.572E+00
RMM: 4 -0.160768765894E+04 0.78961E+00 -0.38969E-02 2445 0.120E-01 0.109E+00
RMM: 5 -0.160771569660E+04 -0.28038E-01 -0.17380E-02 2601 0.732E-02 0.185E+00
RMM: 6 -0.160765560871E+04 0.60088E-01 -0.93646E-03 2493 0.538E-02 0.584E-01
RMM: 7 -0.160765008075E+04 0.55280E-02 -0.50709E-03 2495 0.419E-02 0.466E-01
RMM: 8 -0.160766121699E+04 -0.11136E-01 -0.41844E-03 2599 0.318E-02 0.576E-01
RMM: 9 -0.160764650485E+04 0.14712E-01 -0.22155E-03 2544 0.252E-02 0.251E-01
RMM: 10 -0.160764609140E+04 0.41345E-03 -0.14673E-03 2558 0.220E-02 0.225E-01
RMM: 11 -0.160764567130E+04 0.42011E-03 -0.88725E-04 2512 0.186E-02 0.168E-01
RMM: 12 -0.160764526959E+04 0.40171E-03 -0.38587E-04 2434 0.133E-02 0.882E-02
RMM: 13 -0.160764514281E+04 0.12678E-03 -0.11298E-04 2303 0.724E-03 0.468E-02
RMM: 14 -0.160764512511E+04 0.17700E-04 -0.43569E-05 1799 0.393E-03 0.307E-02
RMM: 15 -0.160764511382E+04 0.11290E-04 -0.15765E-05 1410 0.248E-03 0.186E-02
RMM: 16 -0.160764511034E+04 0.34758E-05 -0.76664E-06 1371 0.171E-03
2350 T= 1400. E= -.14735474E+04 F= -.16076451E+04 E0= -.16076121E+04 EK= 0.51949E+02 SP= 0.82E+02 SK= 0.84E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160817893636E+04 -0.53382E+00 -0.13135E+00 2420 0.807E-01 0.603E-01
RMM: 2 -0.160824944487E+04 -0.70509E-01 -0.34057E-01 2884 0.307E-01 0.119E+00
RMM: 3 -0.160838238369E+04 -0.13294E+00 -0.57582E-02 2570 0.134E-01 0.256E+00
RMM: 4 -0.160849628498E+04 -0.11390E+00 -0.40036E-02 2586 0.102E-01 0.245E+00
RMM: 5 -0.160828755494E+04 0.20873E+00 -0.16002E-02 2500 0.716E-02 0.195E+00
RMM: 6 -0.160821815116E+04 0.69404E-01 -0.13008E-02 2555 0.623E-02 0.479E-01
RMM: 7 -0.160822167993E+04 -0.35288E-02 -0.65128E-03 2587 0.408E-02 0.457E-01
RMM: 8 -0.160822308006E+04 -0.14001E-02 -0.35514E-03 2522 0.303E-02 0.514E-01
RMM: 9 -0.160821445737E+04 0.86227E-02 -0.16294E-03 2475 0.252E-02 0.209E-01
RMM: 10 -0.160821442768E+04 0.29693E-04 -0.10912E-03 2498 0.206E-02 0.163E-01
RMM: 11 -0.160821471519E+04 -0.28752E-03 -0.77888E-04 2521 0.167E-02 0.170E-01
RMM: 12 -0.160821401453E+04 0.70066E-03 -0.36712E-04 2475 0.120E-02 0.735E-02
RMM: 13 -0.160821388799E+04 0.12654E-03 -0.10365E-04 2299 0.681E-03 0.419E-02
RMM: 14 -0.160821386452E+04 0.23462E-04 -0.34831E-05 1680 0.359E-03 0.252E-02
RMM: 15 -0.160821386108E+04 0.34425E-05 -0.12626E-05 1381 0.223E-03
2351 T= 1404. E= -.14735661E+04 F= -.16082139E+04 E0= -.16081745E+04 EK= 0.52094E+02 SP= 0.82E+02 SK= 0.55E-01
Information: wavefunction orthogonal band 1209 0.8931
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160829006713E+04 -0.76203E-01 -0.12907E+00 2420 0.808E-01 0.636E-01
RMM: 2 -0.160842416074E+04 -0.13409E+00 -0.32293E-01 2846 0.306E-01 0.162E+00
RMM: 3 -0.160845932361E+04 -0.35163E-01 -0.60072E-02 2578 0.136E-01 0.246E+00
RMM: 4 -0.160875306029E+04 -0.29374E+00 -0.58536E-02 2606 0.116E-01 0.289E+00
RMM: 5 -0.160857411671E+04 0.17894E+00 -0.38482E-02 2544 0.101E-01 0.385E+00
RMM: 6 -0.160832904478E+04 0.24507E+00 -0.22865E-02 2545 0.869E-02 0.485E-01
RMM: 7 -0.160832747947E+04 0.15653E-02 -0.10045E-02 2585 0.522E-02 0.346E-01
RMM: 8 -0.160833699378E+04 -0.95143E-02 -0.51663E-03 2517 0.368E-02 0.583E-01
RMM: 9 -0.160832329006E+04 0.13704E-01 -0.21800E-03 2469 0.278E-02 0.244E-01
RMM: 10 -0.160832345472E+04 -0.16467E-03 -0.12821E-03 2489 0.221E-02 0.216E-01
RMM: 11 -0.160832313576E+04 0.31896E-03 -0.72901E-04 2467 0.173E-02 0.159E-01
RMM: 12 -0.160832284278E+04 0.29298E-03 -0.37010E-04 2464 0.120E-02 0.103E-01
RMM: 13 -0.160832253967E+04 0.30311E-03 -0.13512E-04 2313 0.770E-03 0.537E-02
RMM: 14 -0.160832250913E+04 0.30533E-04 -0.49628E-05 1890 0.457E-03 0.325E-02
RMM: 15 -0.160832249812E+04 0.11015E-04 -0.23473E-05 1554 0.289E-03 0.209E-02
RMM: 16 -0.160832249539E+04 0.27238E-05 -0.10294E-05 1374 0.200E-03
2352 T= 1399. E= -.14735584E+04 F= -.16083225E+04 E0= -.16082814E+04 EK= 0.51887E+02 SP= 0.83E+02 SK= 0.33E-01
Information: wavefunction orthogonal band 1207 0.8937
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160796357498E+04 0.35892E+00 -0.13128E+00 2420 0.821E-01 0.651E-01
RMM: 2 -0.160802826623E+04 -0.64691E-01 -0.31953E-01 2862 0.307E-01 0.109E+00
RMM: 3 -0.160826061175E+04 -0.23235E+00 -0.58752E-02 2587 0.134E-01 0.317E+00
RMM: 4 -0.160846592028E+04 -0.20531E+00 -0.53670E-02 2528 0.119E-01 0.363E+00
RMM: 5 -0.160807561068E+04 0.39031E+00 -0.22983E-02 2485 0.868E-02 0.168E+00
RMM: 6 -0.160800211998E+04 0.73491E-01 -0.12505E-02 2510 0.638E-02 0.548E-01
RMM: 7 -0.160801115391E+04 -0.90339E-02 -0.78638E-03 2612 0.428E-02 0.483E-01
RMM: 8 -0.160800140197E+04 0.97519E-02 -0.43696E-03 2527 0.344E-02 0.495E-01
RMM: 9 -0.160799677973E+04 0.46222E-02 -0.19773E-03 2476 0.275E-02 0.234E-01
RMM: 10 -0.160799649830E+04 0.28143E-03 -0.11384E-03 2482 0.212E-02 0.175E-01
RMM: 11 -0.160799618062E+04 0.31768E-03 -0.54881E-04 2421 0.161E-02 0.117E-01
RMM: 12 -0.160799604011E+04 0.14051E-03 -0.25847E-04 2394 0.109E-02 0.877E-02
RMM: 13 -0.160799596804E+04 0.72072E-04 -0.94429E-05 2290 0.651E-03 0.430E-02
RMM: 14 -0.160799595000E+04 0.18039E-04 -0.37639E-05 1689 0.366E-03 0.224E-02
RMM: 15 -0.160799594830E+04 0.16986E-05 -0.15982E-05 1422 0.240E-03
2353 T= 1384. E= -.14735439E+04 F= -.16079959E+04 E0= -.16079554E+04 EK= 0.51339E+02 SP= 0.83E+02 SK= 0.15E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160744398409E+04 0.55197E+00 -0.12806E+00 2420 0.810E-01 0.605E-01
RMM: 2 -0.160767111833E+04 -0.22713E+00 -0.33512E-01 2857 0.308E-01 0.275E+00
RMM: 3 -0.160750783962E+04 0.16328E+00 -0.55706E-02 2570 0.134E-01 0.120E+00
RMM: 4 -0.160842292549E+04 -0.91509E+00 -0.65994E-02 2557 0.121E-01 0.545E+00
RMM: 5 -0.160751972722E+04 0.90320E+00 -0.34471E-02 2511 0.106E-01 0.124E+00
RMM: 6 -0.160748465659E+04 0.35071E-01 -0.14270E-02 2523 0.685E-02 0.498E-01
RMM: 7 -0.160748216061E+04 0.24960E-02 -0.59154E-03 2518 0.431E-02 0.477E-01
RMM: 8 -0.160748113675E+04 0.10239E-02 -0.26401E-03 2461 0.313E-02 0.304E-01
RMM: 9 -0.160748076211E+04 0.37464E-03 -0.18848E-03 2524 0.225E-02 0.335E-01
RMM: 10 -0.160747801386E+04 0.27483E-02 -0.12570E-03 2527 0.210E-02 0.188E-01
RMM: 11 -0.160747793326E+04 0.80605E-04 -0.67315E-04 2482 0.164E-02 0.134E-01
RMM: 12 -0.160747749486E+04 0.43839E-03 -0.26699E-04 2412 0.103E-02 0.701E-02
RMM: 13 -0.160747736299E+04 0.13187E-03 -0.85888E-05 2248 0.595E-03 0.343E-02
RMM: 14 -0.160747734479E+04 0.18203E-04 -0.32091E-05 1653 0.340E-03 0.245E-02
RMM: 15 -0.160747733862E+04 0.61717E-05 -0.13451E-05 1378 0.225E-03
2354 T= 1367. E= -.14735264E+04 F= -.16074773E+04 E0= -.16074366E+04 EK= 0.50703E+02 SP= 0.83E+02 SK= 0.27E-02
Information: wavefunction orthogonal band 1210 0.8719
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160703250170E+04 0.44484E+00 -0.12054E+00 2420 0.782E-01 0.546E-01
RMM: 2 -0.160748728714E+04 -0.45479E+00 -0.34362E-01 2837 0.304E-01 0.388E+00
RMM: 3 -0.160708971029E+04 0.39758E+00 -0.62897E-02 2535 0.143E-01 0.104E+00
RMM: 4 -0.160750283474E+04 -0.41312E+00 -0.54568E-02 2639 0.107E-01 0.327E+00
RMM: 5 -0.160717931770E+04 0.32352E+00 -0.33910E-02 2544 0.965E-02 0.233E+00
RMM: 6 -0.160706909693E+04 0.11022E+00 -0.15540E-02 2498 0.745E-02 0.430E-01
RMM: 7 -0.160707009381E+04 -0.99688E-03 -0.71937E-03 2600 0.435E-02 0.414E-01
RMM: 8 -0.160707492129E+04 -0.48275E-02 -0.41828E-03 2528 0.331E-02 0.525E-01
RMM: 9 -0.160706693800E+04 0.79833E-02 -0.23314E-03 2501 0.277E-02 0.234E-01
RMM: 10 -0.160706586283E+04 0.10752E-02 -0.11445E-03 2457 0.216E-02 0.163E-01
RMM: 11 -0.160706587314E+04 -0.10305E-04 -0.65989E-04 2480 0.156E-02 0.118E-01
RMM: 12 -0.160706541367E+04 0.45947E-03 -0.25971E-04 2439 0.990E-03 0.701E-02
RMM: 13 -0.160706524917E+04 0.16450E-03 -0.92242E-05 2283 0.616E-03 0.373E-02
RMM: 14 -0.160706523483E+04 0.14336E-04 -0.34421E-05 1687 0.360E-03 0.270E-02
RMM: 15 -0.160706522859E+04 0.62403E-05 -0.16415E-05 1419 0.251E-03
2355 T= 1355. E= -.14735213E+04 F= -.16070652E+04 E0= -.16070258E+04 EK= 0.50273E+02 SP= 0.83E+02 SK= 0.62E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160688659124E+04 0.17864E+00 -0.11940E+00 2420 0.774E-01 0.520E-01
RMM: 2 -0.160701240260E+04 -0.12581E+00 -0.32575E-01 2887 0.295E-01 0.198E+00
RMM: 3 -0.160696322390E+04 0.49179E-01 -0.48616E-02 2636 0.124E-01 0.139E+00
RMM: 4 -0.160720667907E+04 -0.24346E+00 -0.31113E-02 2502 0.968E-02 0.345E+00
RMM: 5 -0.160693276735E+04 0.27391E+00 -0.14762E-02 2485 0.711E-02 0.735E-01
RMM: 6 -0.160693027525E+04 0.24921E-02 -0.60938E-03 2476 0.502E-02 0.502E-01
RMM: 7 -0.160692356996E+04 0.67053E-02 -0.34722E-03 2565 0.300E-02 0.365E-01
RMM: 8 -0.160692605364E+04 -0.24837E-02 -0.28990E-03 2589 0.287E-02 0.432E-01
RMM: 9 -0.160692292572E+04 0.31279E-02 -0.22270E-03 2600 0.241E-02 0.266E-01
RMM: 10 -0.160691995118E+04 0.29745E-02 -0.12523E-03 2531 0.210E-02 0.149E-01
RMM: 11 -0.160691965773E+04 0.29346E-03 -0.52832E-04 2431 0.151E-02 0.110E-01
RMM: 12 -0.160691946816E+04 0.18957E-03 -0.19399E-04 2368 0.948E-03 0.583E-02
RMM: 13 -0.160691941984E+04 0.48318E-04 -0.59241E-05 2053 0.503E-03 0.335E-02
RMM: 14 -0.160691940869E+04 0.11151E-04 -0.21573E-05 1519 0.296E-03 0.209E-02
RMM: 15 -0.160691940381E+04 0.48794E-05 -0.82428E-06 1367 0.181E-03
2356 T= 1354. E= -.14735084E+04 F= -.16069194E+04 E0= -.16068843E+04 EK= 0.50237E+02 SP= 0.83E+02 SK= 0.11E-01
Information: wavefunction orthogonal band 1203 0.8909
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160713213359E+04 -0.21272E+00 -0.12190E+00 2420 0.787E-01 0.562E-01
RMM: 2 -0.160725359130E+04 -0.12146E+00 -0.32778E-01 2891 0.295E-01 0.162E+00
RMM: 3 -0.160724349274E+04 0.10099E-01 -0.49999E-02 2623 0.125E-01 0.186E+00
RMM: 4 -0.160756359365E+04 -0.32010E+00 -0.48250E-02 2583 0.106E-01 0.314E+00
RMM: 5 -0.160730123161E+04 0.26236E+00 -0.27586E-02 2518 0.880E-02 0.237E+00
RMM: 6 -0.160717028739E+04 0.13094E+00 -0.13381E-02 2502 0.689E-02 0.505E-01
RMM: 7 -0.160717291924E+04 -0.26318E-02 -0.68981E-03 2561 0.447E-02 0.432E-01
RMM: 8 -0.160717320042E+04 -0.28118E-03 -0.42832E-03 2550 0.330E-02 0.535E-01
RMM: 9 -0.160716575881E+04 0.74416E-02 -0.20048E-03 2474 0.271E-02 0.188E-01
RMM: 10 -0.160716568007E+04 0.78739E-04 -0.12273E-03 2509 0.206E-02 0.175E-01
RMM: 11 -0.160716524357E+04 0.43650E-03 -0.66335E-04 2477 0.162E-02 0.139E-01
RMM: 12 -0.160716486296E+04 0.38061E-03 -0.29318E-04 2412 0.114E-02 0.739E-02
RMM: 13 -0.160716480972E+04 0.53240E-04 -0.10141E-04 2292 0.662E-03 0.418E-02
RMM: 14 -0.160716479256E+04 0.17167E-04 -0.36545E-05 1684 0.375E-03 0.235E-02
RMM: 15 -0.160716478672E+04 0.58387E-05 -0.13700E-05 1386 0.230E-03
2357 T= 1367. E= -.14735108E+04 F= -.16071648E+04 E0= -.16071360E+04 EK= 0.50699E+02 SP= 0.83E+02 SK= 0.33E-01
Information: wavefunction orthogonal band 1209 0.8855
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160773302059E+04 -0.56823E+00 -0.12126E+00 2420 0.788E-01 0.564E-01
RMM: 2 -0.160781365893E+04 -0.80638E-01 -0.32018E-01 2888 0.293E-01 0.134E+00
RMM: 3 -0.160786953982E+04 -0.55881E-01 -0.49357E-02 2605 0.125E-01 0.199E+00
RMM: 4 -0.160827120247E+04 -0.40166E+00 -0.45569E-02 2607 0.102E-01 0.377E+00
RMM: 5 -0.160780735196E+04 0.46385E+00 -0.23532E-02 2496 0.849E-02 0.138E+00
RMM: 6 -0.160777834657E+04 0.29005E-01 -0.12900E-02 2539 0.626E-02 0.617E-01
RMM: 7 -0.160776830981E+04 0.10037E-01 -0.46975E-03 2505 0.392E-02 0.296E-01
RMM: 8 -0.160777907859E+04 -0.10769E-01 -0.40323E-03 2572 0.317E-02 0.538E-01
RMM: 9 -0.160776694045E+04 0.12138E-01 -0.23771E-03 2547 0.262E-02 0.248E-01
RMM: 10 -0.160776643102E+04 0.50943E-03 -0.11161E-03 2484 0.208E-02 0.183E-01
RMM: 11 -0.160776645089E+04 -0.19870E-04 -0.71856E-04 2507 0.163E-02 0.157E-01
RMM: 12 -0.160776591636E+04 0.53454E-03 -0.33080E-04 2452 0.118E-02 0.764E-02
RMM: 13 -0.160776584053E+04 0.75826E-04 -0.10552E-04 2300 0.699E-03 0.423E-02
RMM: 14 -0.160776582309E+04 0.17443E-04 -0.36899E-05 1679 0.360E-03 0.224E-02
RMM: 15 -0.160776581764E+04 0.54520E-05 -0.13104E-05 1380 0.221E-03
2358 T= 1392. E= -.14735233E+04 F= -.16077658E+04 E0= -.16077447E+04 EK= 0.51622E+02 SP= 0.83E+02 SK= 0.62E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160848368668E+04 -0.71786E+00 -0.12105E+00 2420 0.785E-01 0.584E-01
RMM: 2 -0.160852284019E+04 -0.39154E-01 -0.31320E-01 2894 0.293E-01 0.622E-01
RMM: 3 -0.160903662173E+04 -0.51378E+00 -0.65237E-02 2567 0.139E-01 0.433E+00
RMM: 4 -0.160866097341E+04 0.37565E+00 -0.35593E-02 2472 0.110E-01 0.172E+00
RMM: 5 -0.160865204848E+04 0.89249E-02 -0.19597E-02 2516 0.771E-02 0.257E+00
RMM: 6 -0.160852366778E+04 0.12838E+00 -0.12471E-02 2514 0.633E-02 0.629E-01
RMM: 7 -0.160851824067E+04 0.54271E-02 -0.41026E-03 2450 0.423E-02 0.343E-01
RMM: 8 -0.160851887777E+04 -0.63710E-03 -0.21177E-03 2529 0.257E-02 0.253E-01
RMM: 9 -0.160852100761E+04 -0.21298E-02 -0.19660E-03 2594 0.210E-02 0.323E-01
RMM: 10 -0.160851717767E+04 0.38299E-02 -0.14328E-03 2583 0.212E-02 0.205E-01
RMM: 11 -0.160851721079E+04 -0.33116E-04 -0.96290E-04 2579 0.176E-02 0.172E-01
RMM: 12 -0.160851639576E+04 0.81503E-03 -0.38292E-04 2445 0.128E-02 0.733E-02
RMM: 13 -0.160851631955E+04 0.76213E-04 -0.11307E-04 2295 0.712E-03 0.349E-02
RMM: 14 -0.160851631193E+04 0.76209E-05 -0.35722E-05 1690 0.372E-03
2359 T= 1423. E= -.14735481E+04 F= -.16085163E+04 E0= -.16085039E+04 EK= 0.52783E+02 SP= 0.82E+02 SK= 0.90E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160907603077E+04 -0.55971E+00 -0.12828E+00 2420 0.800E-01 0.602E-01
RMM: 2 -0.160915396019E+04 -0.77929E-01 -0.33518E-01 2879 0.305E-01 0.923E-01
RMM: 3 -0.160936807044E+04 -0.21411E+00 -0.63035E-02 2610 0.135E-01 0.298E+00
RMM: 4 -0.160929155123E+04 0.76519E-01 -0.42519E-02 2484 0.113E-01 0.218E+00
RMM: 5 -0.160953226562E+04 -0.24071E+00 -0.38397E-02 2563 0.977E-02 0.425E+00
RMM: 6 -0.160912005050E+04 0.41222E+00 -0.21781E-02 2518 0.839E-02 0.707E-01
RMM: 7 -0.160911542382E+04 0.46267E-02 -0.81703E-03 2500 0.550E-02 0.363E-01
RMM: 8 -0.160912028632E+04 -0.48625E-02 -0.46050E-03 2522 0.349E-02 0.521E-01
RMM: 9 -0.160911081620E+04 0.94701E-02 -0.21752E-03 2470 0.280E-02 0.224E-01
RMM: 10 -0.160911072191E+04 0.94290E-04 -0.11163E-03 2476 0.208E-02 0.199E-01
RMM: 11 -0.160911065317E+04 0.68744E-04 -0.66533E-04 2468 0.166E-02 0.142E-01
RMM: 12 -0.160911031402E+04 0.33915E-03 -0.35229E-04 2458 0.121E-02 0.892E-02
RMM: 13 -0.160911017953E+04 0.13449E-03 -0.12331E-04 2307 0.720E-03 0.519E-02
RMM: 14 -0.160911013727E+04 0.42268E-04 -0.55587E-05 1887 0.434E-03 0.291E-02
RMM: 15 -0.160911012543E+04 0.11840E-04 -0.20574E-05 1531 0.272E-03 0.180E-02
RMM: 16 -0.160911012365E+04 0.17712E-05 -0.84201E-06 1363 0.177E-03
2360 T= 1452. E= -.14735754E+04 F= -.16091101E+04 E0= -.16091071E+04 EK= 0.53860E+02 SP= 0.82E+02 SK= 0.11E+00
Information: wavefunction orthogonal band 1202 0.8944
Information: wavefunction orthogonal band 1207 0.8889
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160922444159E+04 -0.11432E+00 -0.13325E+00 2420 0.807E-01 0.589E-01
RMM: 2 -0.160930611971E+04 -0.81678E-01 -0.36161E-01 2897 0.313E-01 0.115E+00
RMM: 3 -0.160942456760E+04 -0.11845E+00 -0.58576E-02 2613 0.134E-01 0.251E+00
RMM: 4 -0.160958939888E+04 -0.16483E+00 -0.44322E-02 2526 0.111E-01 0.270E+00
RMM: 5 -0.160939031746E+04 0.19908E+00 -0.24017E-02 2496 0.838E-02 0.255E+00
RMM: 6 -0.160926692164E+04 0.12340E+00 -0.14412E-02 2511 0.694E-02 0.530E-01
RMM: 7 -0.160926714945E+04 -0.22781E-03 -0.50277E-03 2481 0.438E-02 0.407E-01
RMM: 8 -0.160926917364E+04 -0.20242E-02 -0.36101E-03 2554 0.305E-02 0.469E-01
RMM: 9 -0.160926197307E+04 0.72006E-02 -0.17408E-03 2485 0.248E-02 0.222E-01
RMM: 10 -0.160926198989E+04 -0.16819E-04 -0.11317E-03 2514 0.206E-02 0.183E-01
RMM: 11 -0.160926211481E+04 -0.12492E-03 -0.66102E-04 2478 0.164E-02 0.123E-01
RMM: 12 -0.160926164536E+04 0.46944E-03 -0.34034E-04 2465 0.113E-02 0.745E-02
RMM: 13 -0.160926147135E+04 0.17402E-03 -0.10253E-04 2305 0.659E-03 0.402E-02
RMM: 14 -0.160926144638E+04 0.24965E-04 -0.38733E-05 1701 0.371E-03 0.253E-02
RMM: 15 -0.160926144122E+04 0.51641E-05 -0.14133E-05 1387 0.238E-03
2361 T= 1471. E= -.14735838E+04 F= -.16092614E+04 E0= -.16092675E+04 EK= 0.54566E+02 SP= 0.81E+02 SK= 0.13E+00
Information: wavefunction orthogonal band 1209 0.8739
Information: wavefunction orthogonal band 1210 0.8996
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160884729919E+04 0.41415E+00 -0.13202E+00 2420 0.811E-01 0.582E-01
RMM: 2 -0.160889130641E+04 -0.44007E-01 -0.33924E-01 2900 0.311E-01 0.654E-01
RMM: 3 -0.160933946241E+04 -0.44816E+00 -0.67775E-02 2615 0.140E-01 0.412E+00
RMM: 4 -0.160896109005E+04 0.37837E+00 -0.35767E-02 2456 0.111E-01 0.152E+00
RMM: 5 -0.160897105488E+04 -0.99648E-02 -0.15796E-02 2493 0.741E-02 0.175E+00
RMM: 6 -0.160889065406E+04 0.80401E-01 -0.78966E-03 2522 0.484E-02 0.515E-01
RMM: 7 -0.160888649396E+04 0.41601E-02 -0.41066E-03 2492 0.388E-02 0.392E-01
RMM: 8 -0.160889524387E+04 -0.87499E-02 -0.32945E-03 2587 0.287E-02 0.523E-01
RMM: 9 -0.160888370255E+04 0.11541E-01 -0.19790E-03 2561 0.239E-02 0.216E-01
RMM: 10 -0.160888325992E+04 0.44264E-03 -0.11228E-03 2515 0.203E-02 0.180E-01
RMM: 11 -0.160888300020E+04 0.25972E-03 -0.69276E-04 2497 0.167E-02 0.129E-01
RMM: 12 -0.160888272893E+04 0.27127E-03 -0.27730E-04 2412 0.113E-02 0.646E-02
RMM: 13 -0.160888267580E+04 0.53132E-04 -0.82900E-05 2259 0.586E-03 0.434E-02
RMM: 14 -0.160888264446E+04 0.31335E-04 -0.32864E-05 1676 0.350E-03 0.228E-02
RMM: 15 -0.160888264143E+04 0.30361E-05 -0.13050E-05 1374 0.225E-03
2362 T= 1477. E= -.14735771E+04 F= -.16088826E+04 E0= -.16088965E+04 EK= 0.54787E+02 SP= 0.80E+02 SK= 0.14E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160808700411E+04 0.79564E+00 -0.13435E+00 2420 0.825E-01 0.592E-01
RMM: 2 -0.160812510977E+04 -0.38106E-01 -0.32629E-01 2870 0.312E-01 0.563E-01
RMM: 3 -0.160863931082E+04 -0.51420E+00 -0.73887E-02 2558 0.147E-01 0.399E+00
RMM: 4 -0.160816159896E+04 0.47771E+00 -0.32356E-02 2442 0.109E-01 0.993E-01
RMM: 5 -0.160820181357E+04 -0.40215E-01 -0.15665E-02 2617 0.672E-02 0.179E+00
RMM: 6 -0.160812911900E+04 0.72695E-01 -0.67210E-03 2477 0.448E-02 0.639E-01
RMM: 7 -0.160812651036E+04 0.26086E-02 -0.46287E-03 2526 0.395E-02 0.439E-01
RMM: 8 -0.160813050416E+04 -0.39938E-02 -0.40018E-03 2618 0.318E-02 0.497E-01
RMM: 9 -0.160812291380E+04 0.75904E-02 -0.23895E-03 2570 0.265E-02 0.246E-01
RMM: 10 -0.160812187382E+04 0.10400E-02 -0.13582E-03 2517 0.224E-02 0.198E-01
RMM: 11 -0.160812130798E+04 0.56584E-03 -0.73412E-04 2474 0.177E-02 0.130E-01
RMM: 12 -0.160812110020E+04 0.20779E-03 -0.27652E-04 2405 0.114E-02 0.752E-02
RMM: 13 -0.160812102503E+04 0.75164E-04 -0.92777E-05 2283 0.629E-03 0.417E-02
RMM: 14 -0.160812100262E+04 0.22411E-04 -0.30519E-05 1658 0.352E-03 0.226E-02
RMM: 15 -0.160812100055E+04 0.20732E-05 -0.13695E-05 1382 0.226E-03
2363 T= 1473. E= -.14735573E+04 F= -.16081210E+04 E0= -.16081404E+04 EK= 0.54660E+02 SP= 0.80E+02 SK= 0.15E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160722786310E+04 0.89314E+00 -0.13490E+00 2420 0.823E-01 0.607E-01
RMM: 2 -0.160726773270E+04 -0.39870E-01 -0.33927E-01 2882 0.313E-01 0.638E-01
RMM: 3 -0.160744117147E+04 -0.17344E+00 -0.72512E-02 2555 0.150E-01 0.284E+00
RMM: 4 -0.160763542749E+04 -0.19426E+00 -0.43614E-02 2519 0.112E-01 0.355E+00
RMM: 5 -0.160727478565E+04 0.36064E+00 -0.18597E-02 2460 0.836E-02 0.815E-01
RMM: 6 -0.160737369382E+04 -0.98908E-01 -0.13862E-02 2586 0.593E-02 0.184E+00
RMM: 7 -0.160726492610E+04 0.10877E+00 -0.68068E-03 2512 0.450E-02 0.325E-01
RMM: 8 -0.160727047100E+04 -0.55449E-02 -0.34618E-03 2525 0.340E-02 0.396E-01
RMM: 9 -0.160726525827E+04 0.52127E-02 -0.20076E-03 2512 0.242E-02 0.269E-01
RMM: 10 -0.160726355009E+04 0.17082E-02 -0.11520E-03 2499 0.208E-02 0.215E-01
RMM: 11 -0.160726332072E+04 0.22936E-03 -0.73139E-04 2492 0.173E-02 0.171E-01
RMM: 12 -0.160726302620E+04 0.29452E-03 -0.31024E-04 2383 0.120E-02 0.720E-02
RMM: 13 -0.160726294591E+04 0.80295E-04 -0.11060E-04 2324 0.650E-03 0.376E-02
RMM: 14 -0.160726293821E+04 0.77009E-05 -0.40503E-05 1746 0.361E-03
2364 T= 1468. E= -.14735428E+04 F= -.16072629E+04 E0= -.16072847E+04 EK= 0.54453E+02 SP= 0.79E+02 SK= 0.16E+00
Information: wavefunction orthogonal band 1204 0.8967
Information: wavefunction orthogonal band 1210 0.8938
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160647323604E+04 0.78971E+00 -0.13384E+00 2421 0.823E-01 0.573E-01
RMM: 2 -0.160650802873E+04 -0.34793E-01 -0.35071E-01 2900 0.314E-01 0.407E-01
RMM: 3 -0.160716119156E+04 -0.65316E+00 -0.78662E-02 2554 0.153E-01 0.488E+00
RMM: 4 -0.160655719719E+04 0.60399E+00 -0.36419E-02 2453 0.113E-01 0.962E-01
RMM: 5 -0.160661428310E+04 -0.57086E-01 -0.18316E-02 2594 0.729E-02 0.169E+00
RMM: 6 -0.160652226511E+04 0.92018E-01 -0.92111E-03 2493 0.522E-02 0.903E-01
RMM: 7 -0.160651453403E+04 0.77311E-02 -0.56124E-03 2528 0.429E-02 0.383E-01
RMM: 8 -0.160651812984E+04 -0.35958E-02 -0.33287E-03 2551 0.302E-02 0.433E-01
RMM: 9 -0.160651170628E+04 0.64236E-02 -0.19725E-03 2537 0.238E-02 0.241E-01
RMM: 10 -0.160651024782E+04 0.14585E-02 -0.11232E-03 2493 0.207E-02 0.175E-01
RMM: 11 -0.160651011259E+04 0.13522E-03 -0.61435E-04 2466 0.163E-02 0.156E-01
RMM: 12 -0.160650984765E+04 0.26494E-03 -0.26339E-04 2371 0.113E-02 0.755E-02
RMM: 13 -0.160650978446E+04 0.63190E-04 -0.88959E-05 2266 0.620E-03 0.450E-02
RMM: 14 -0.160650976970E+04 0.14759E-04 -0.33869E-05 1670 0.354E-03 0.222E-02
RMM: 15 -0.160650976618E+04 0.35248E-05 -0.12661E-05 1374 0.219E-03
2365 T= 1466. E= -.14735378E+04 F= -.16065098E+04 E0= -.16065312E+04 EK= 0.54369E+02 SP= 0.78E+02 SK= 0.18E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160589944394E+04 0.61033E+00 -0.14078E+00 2420 0.848E-01 0.621E-01
RMM: 2 -0.160596382062E+04 -0.64377E-01 -0.36188E-01 2896 0.320E-01 0.106E+00
RMM: 3 -0.160618908642E+04 -0.22527E+00 -0.65359E-02 2572 0.143E-01 0.303E+00
RMM: 4 -0.160616702655E+04 0.22060E-01 -0.39168E-02 2522 0.108E-01 0.223E+00
RMM: 5 -0.160599535531E+04 0.17167E+00 -0.16902E-02 2509 0.746E-02 0.169E+00
RMM: 6 -0.160594625597E+04 0.49099E-01 -0.11564E-02 2519 0.598E-02 0.588E-01
RMM: 7 -0.160594066369E+04 0.55923E-02 -0.46083E-03 2477 0.408E-02 0.379E-01
RMM: 8 -0.160594939848E+04 -0.87348E-02 -0.40864E-03 2588 0.315E-02 0.518E-01
RMM: 9 -0.160593802332E+04 0.11375E-01 -0.22769E-03 2548 0.261E-02 0.198E-01
RMM: 10 -0.160593823578E+04 -0.21245E-03 -0.13458E-03 2527 0.211E-02 0.184E-01
RMM: 11 -0.160593760676E+04 0.62901E-03 -0.82479E-04 2517 0.170E-02 0.136E-01
RMM: 12 -0.160593718882E+04 0.41794E-03 -0.30579E-04 2431 0.114E-02 0.923E-02
RMM: 13 -0.160593702307E+04 0.16574E-03 -0.92102E-05 2279 0.666E-03 0.313E-02
RMM: 14 -0.160593701354E+04 0.95347E-05 -0.32063E-05 1655 0.328E-03
2366 T= 1469. E= -.14735376E+04 F= -.16059370E+04 E0= -.16059579E+04 EK= 0.54492E+02 SP= 0.78E+02 SK= 0.19E+00
Information: wavefunction orthogonal band 1207 0.8851
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160558684081E+04 0.35018E+00 -0.14563E+00 2420 0.876E-01 0.661E-01
RMM: 2 -0.160563425549E+04 -0.47415E-01 -0.35010E-01 2882 0.322E-01 0.832E-01
RMM: 3 -0.160609735724E+04 -0.46310E+00 -0.75828E-02 2534 0.153E-01 0.410E+00
RMM: 4 -0.160583075225E+04 0.26660E+00 -0.44797E-02 2480 0.119E-01 0.206E+00
RMM: 5 -0.160571891595E+04 0.11184E+00 -0.21289E-02 2559 0.819E-02 0.212E+00
RMM: 6 -0.160562801786E+04 0.90898E-01 -0.13749E-02 2511 0.655E-02 0.480E-01
RMM: 7 -0.160562451289E+04 0.35050E-02 -0.44858E-03 2448 0.424E-02 0.408E-01
RMM: 8 -0.160562504384E+04 -0.53095E-03 -0.21687E-03 2459 0.289E-02 0.310E-01
RMM: 9 -0.160562903343E+04 -0.39896E-02 -0.21475E-03 2598 0.234E-02 0.392E-01
RMM: 10 -0.160562464212E+04 0.43913E-02 -0.20097E-03 2649 0.233E-02 0.277E-01
RMM: 11 -0.160562312202E+04 0.15201E-02 -0.10012E-03 2504 0.200E-02 0.149E-01
RMM: 12 -0.160562284674E+04 0.27528E-03 -0.38827E-04 2436 0.132E-02 0.889E-02
RMM: 13 -0.160562273668E+04 0.11006E-03 -0.10760E-04 2290 0.700E-03 0.480E-02
RMM: 14 -0.160562271324E+04 0.23439E-04 -0.36556E-05 1727 0.372E-03 0.265E-02
RMM: 15 -0.160562270538E+04 0.78614E-05 -0.16265E-05 1427 0.244E-03
2367 T= 1480. E= -.14735210E+04 F= -.16056227E+04 E0= -.16056451E+04 EK= 0.54921E+02 SP= 0.77E+02 SK= 0.20E+00
Information: wavefunction orthogonal band 1209 0.8556
Information: wavefunction orthogonal band 1210 0.8816
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160571865807E+04 -0.95945E-01 -0.14906E+00 2421 0.895E-01 0.683E-01
RMM: 2 -0.160577124451E+04 -0.52586E-01 -0.33367E-01 2860 0.323E-01 0.988E-01
RMM: 3 -0.160613729835E+04 -0.36605E+00 -0.70536E-02 2584 0.146E-01 0.377E+00
RMM: 4 -0.160578901442E+04 0.34828E+00 -0.32180E-02 2455 0.109E-01 0.115E+00
RMM: 5 -0.160576088065E+04 0.28134E-01 -0.12383E-02 2481 0.698E-02 0.590E-01
RMM: 6 -0.160580387446E+04 -0.42994E-01 -0.80953E-03 2588 0.444E-02 0.124E+00
RMM: 7 -0.160575710945E+04 0.46765E-01 -0.43999E-03 2510 0.348E-02 0.590E-01
RMM: 8 -0.160576976823E+04 -0.12659E-01 -0.55088E-03 2707 0.365E-02 0.599E-01
RMM: 9 -0.160575364405E+04 0.16124E-01 -0.30502E-03 2599 0.288E-02 0.271E-01
RMM: 10 -0.160575287720E+04 0.76685E-03 -0.16929E-03 2517 0.255E-02 0.257E-01
RMM: 11 -0.160575240336E+04 0.47384E-03 -0.91680E-04 2471 0.203E-02 0.123E-01
RMM: 12 -0.160575231936E+04 0.83997E-04 -0.35009E-04 2438 0.121E-02 0.854E-02
RMM: 13 -0.160575212070E+04 0.19866E-03 -0.10962E-04 2311 0.686E-03 0.420E-02
RMM: 14 -0.160575208970E+04 0.31000E-04 -0.35692E-05 1716 0.373E-03 0.257E-02
RMM: 15 -0.160575208361E+04 0.60945E-05 -0.14933E-05 1389 0.246E-03
2368 T= 1504. E= -.14735167E+04 F= -.16057521E+04 E0= -.16057776E+04 EK= 0.55807E+02 SP= 0.76E+02 SK= 0.21E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160633152776E+04 -0.57944E+00 -0.14451E+00 2420 0.891E-01 0.682E-01
RMM: 2 -0.160636295231E+04 -0.31425E-01 -0.32526E-01 2874 0.318E-01 0.466E-01
RMM: 3 -0.160740797458E+04 -0.10450E+01 -0.10072E-01 2518 0.174E-01 0.639E+00
RMM: 4 -0.160645628838E+04 0.95169E+00 -0.46346E-02 2445 0.131E-01 0.166E+00
RMM: 5 -0.160641254352E+04 0.43745E-01 -0.19458E-02 2565 0.820E-02 0.135E+00
RMM: 6 -0.160638039481E+04 0.32149E-01 -0.97521E-03 2493 0.548E-02 0.599E-01
RMM: 7 -0.160637069142E+04 0.97034E-02 -0.56097E-03 2508 0.417E-02 0.477E-01
RMM: 8 -0.160637025336E+04 0.43806E-03 -0.28404E-03 2503 0.309E-02 0.390E-01
RMM: 9 -0.160636793614E+04 0.23172E-02 -0.18700E-03 2530 0.232E-02 0.301E-01
RMM: 10 -0.160636533697E+04 0.25992E-02 -0.13472E-03 2528 0.222E-02 0.209E-01
RMM: 11 -0.160636499086E+04 0.34611E-03 -0.80066E-04 2477 0.188E-02 0.133E-01
RMM: 12 -0.160636488477E+04 0.10609E-03 -0.32376E-04 2418 0.123E-02 0.101E-01
RMM: 13 -0.160636472573E+04 0.15903E-03 -0.11052E-04 2306 0.685E-03 0.448E-02
RMM: 14 -0.160636470789E+04 0.17843E-04 -0.42649E-05 1752 0.379E-03 0.251E-02
RMM: 15 -0.160636470574E+04 0.21485E-05 -0.18504E-05 1474 0.248E-03
2369 T= 1540. E= -.14735521E+04 F= -.16063647E+04 E0= -.16063918E+04 EK= 0.57149E+02 SP= 0.75E+02 SK= 0.20E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160703116297E+04 -0.66646E+00 -0.14841E+00 2420 0.903E-01 0.716E-01
RMM: 2 -0.160706533295E+04 -0.34170E-01 -0.34710E-01 2869 0.326E-01 0.470E-01
RMM: 3 -0.160819433884E+04 -0.11290E+01 -0.10720E-01 2541 0.178E-01 0.644E+00
RMM: 4 -0.160709845163E+04 0.10959E+01 -0.50649E-02 2446 0.136E-01 0.114E+00
RMM: 5 -0.160713774023E+04 -0.39289E-01 -0.20596E-02 2510 0.898E-02 0.181E+00
RMM: 6 -0.160709313801E+04 0.44602E-01 -0.97906E-03 2532 0.525E-02 0.695E-01
RMM: 7 -0.160707658334E+04 0.16555E-01 -0.54996E-03 2508 0.409E-02 0.507E-01
RMM: 8 -0.160707279935E+04 0.37840E-02 -0.29525E-03 2505 0.313E-02 0.368E-01
RMM: 9 -0.160707160696E+04 0.11924E-02 -0.19286E-03 2536 0.232E-02 0.319E-01
RMM: 10 -0.160706821711E+04 0.33898E-02 -0.13269E-03 2526 0.219E-02 0.196E-01
RMM: 11 -0.160706805353E+04 0.16358E-03 -0.80081E-04 2497 0.183E-02 0.171E-01
RMM: 12 -0.160706780298E+04 0.25055E-03 -0.39256E-04 2435 0.133E-02 0.100E-01
RMM: 13 -0.160706769705E+04 0.10593E-03 -0.13304E-04 2310 0.792E-03 0.495E-02
RMM: 14 -0.160706767422E+04 0.22833E-04 -0.47696E-05 1804 0.422E-03 0.257E-02
RMM: 15 -0.160706767248E+04 0.17315E-05 -0.17719E-05 1458 0.258E-03
2370 T= 1578. E= -.14735999E+04 F= -.16070677E+04 E0= -.16070937E+04 EK= 0.58548E+02 SP= 0.75E+02 SK= 0.17E+00
Information: wavefunction orthogonal band 1203 0.8592
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160729019827E+04 -0.22252E+00 -0.16668E+00 2420 0.951E-01 0.771E-01
RMM: 2 -0.160733471543E+04 -0.44517E-01 -0.38271E-01 2849 0.346E-01 0.573E-01
RMM: 3 -0.160874502846E+04 -0.14103E+01 -0.12692E-01 2600 0.182E-01 0.710E+00
RMM: 4 -0.160744160780E+04 0.13034E+01 -0.68448E-02 2457 0.154E-01 0.180E+00
RMM: 5 -0.160737050004E+04 0.71108E-01 -0.25975E-02 2475 0.102E-01 0.141E+00
RMM: 6 -0.160737566501E+04 -0.51650E-02 -0.14941E-02 2613 0.580E-02 0.111E+00
RMM: 7 -0.160734363906E+04 0.32026E-01 -0.83976E-03 2516 0.505E-02 0.584E-01
RMM: 8 -0.160734149356E+04 0.21455E-02 -0.49232E-03 2528 0.384E-02 0.524E-01
RMM: 9 -0.160733082784E+04 0.10666E-01 -0.22465E-03 2481 0.281E-02 0.246E-01
RMM: 10 -0.160733053355E+04 0.29429E-03 -0.13362E-03 2482 0.235E-02 0.222E-01
RMM: 11 -0.160733036701E+04 0.16655E-03 -0.84164E-04 2476 0.191E-02 0.192E-01
RMM: 12 -0.160733004675E+04 0.32025E-03 -0.41902E-04 2446 0.139E-02 0.104E-01
RMM: 13 -0.160732991051E+04 0.13625E-03 -0.15473E-04 2310 0.835E-03 0.602E-02
RMM: 14 -0.160732986736E+04 0.43148E-04 -0.56851E-05 1966 0.474E-03 0.279E-02
RMM: 15 -0.160732986044E+04 0.69250E-05 -0.26827E-05 1587 0.289E-03
2371 T= 1603. E= -.14736089E+04 F= -.16073299E+04 E0= -.16073560E+04 EK= 0.59484E+02 SP= 0.74E+02 SK= 0.13E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160699566854E+04 0.33420E+00 -0.18608E+00 2420 0.977E-01 0.682E-01
RMM: 2 -0.160707452311E+04 -0.78855E-01 -0.45169E-01 2872 0.370E-01 0.124E+00
RMM: 3 -0.160731347724E+04 -0.23895E+00 -0.78714E-02 2608 0.157E-01 0.322E+00
RMM: 4 -0.160717756206E+04 0.13592E+00 -0.35293E-02 2512 0.110E-01 0.235E+00
RMM: 5 -0.160707942811E+04 0.98134E-01 -0.15793E-02 2497 0.734E-02 0.104E+00
RMM: 6 -0.160705878964E+04 0.20638E-01 -0.86772E-03 2543 0.517E-02 0.571E-01
RMM: 7 -0.160704829130E+04 0.10498E-01 -0.46309E-03 2506 0.369E-02 0.422E-01
RMM: 8 -0.160704405185E+04 0.42395E-02 -0.23638E-03 2463 0.306E-02 0.268E-01
RMM: 9 -0.160704481926E+04 -0.76741E-03 -0.16533E-03 2492 0.258E-02 0.242E-01
RMM: 10 -0.160704979793E+04 -0.49787E-02 -0.22553E-03 2687 0.234E-02 0.381E-01
RMM: 11 -0.160704354638E+04 0.62515E-02 -0.14256E-03 2602 0.204E-02 0.134E-01
RMM: 12 -0.160704320922E+04 0.33717E-03 -0.40407E-04 2438 0.129E-02 0.733E-02
RMM: 13 -0.160704315101E+04 0.58204E-04 -0.11573E-04 2311 0.696E-03 0.467E-02
RMM: 14 -0.160704312891E+04 0.22099E-04 -0.55184E-05 1891 0.394E-03 0.292E-02
RMM: 15 -0.160704311679E+04 0.12120E-04 -0.16498E-05 1438 0.252E-03 0.181E-02
RMM: 16 -0.160704311520E+04 0.15980E-05 -0.74196E-06 1374 0.172E-03
2372 T= 1612. E= -.14735913E+04 F= -.16070431E+04 E0= -.16070729E+04 EK= 0.59804E+02 SP= 0.74E+02 SK= 0.91E-01
Information: wavefunction orthogonal band 1205 0.8977
Information: wavefunction orthogonal band 1209 0.8928
Information: wavefunction orthogonal band 1210 0.8879
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160645176875E+04 0.59135E+00 -0.18512E+00 2420 0.979E-01 0.629E-01
RMM: 2 -0.160658822330E+04 -0.13645E+00 -0.45129E-01 2862 0.367E-01 0.158E+00
RMM: 3 -0.160659382130E+04 -0.55980E-02 -0.72631E-02 2666 0.150E-01 0.205E+00
RMM: 4 -0.160676948825E+04 -0.17567E+00 -0.52062E-02 2559 0.118E-01 0.251E+00
RMM: 5 -0.160666798494E+04 0.10150E+00 -0.27567E-02 2497 0.908E-02 0.243E+00
RMM: 6 -0.160650286754E+04 0.16512E+00 -0.13965E-02 2491 0.699E-02 0.471E-01
RMM: 7 -0.160651140443E+04 -0.85369E-02 -0.82028E-03 2585 0.457E-02 0.519E-01
RMM: 8 -0.160650403466E+04 0.73698E-02 -0.46617E-03 2526 0.366E-02 0.474E-01
RMM: 9 -0.160649955163E+04 0.44830E-02 -0.22593E-03 2478 0.299E-02 0.225E-01
RMM: 10 -0.160649929429E+04 0.25733E-03 -0.13655E-03 2465 0.242E-02 0.188E-01
RMM: 11 -0.160649895029E+04 0.34400E-03 -0.66056E-04 2436 0.178E-02 0.123E-01
RMM: 12 -0.160649881233E+04 0.13796E-03 -0.26776E-04 2388 0.109E-02 0.838E-02
RMM: 13 -0.160649870477E+04 0.10756E-03 -0.96971E-05 2280 0.651E-03 0.389E-02
RMM: 14 -0.160649869041E+04 0.14366E-04 -0.41545E-05 1729 0.374E-03 0.203E-02
RMM: 15 -0.160649868648E+04 0.39240E-05 -0.16447E-05 1420 0.246E-03
2373 T= 1611. E= -.14735590E+04 F= -.16064987E+04 E0= -.16065329E+04 EK= 0.59772E+02 SP= 0.73E+02 SK= 0.57E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160607729715E+04 0.42139E+00 -0.17336E+00 2420 0.948E-01 0.640E-01
RMM: 2 -0.160649262732E+04 -0.41533E+00 -0.46561E-01 2844 0.357E-01 0.324E+00
RMM: 3 -0.160616161916E+04 0.33101E+00 -0.79934E-02 2570 0.161E-01 0.143E+00
RMM: 4 -0.160629043124E+04 -0.12881E+00 -0.58734E-02 2623 0.119E-01 0.166E+00
RMM: 5 -0.160641825797E+04 -0.12783E+00 -0.34354E-02 2523 0.937E-02 0.311E+00
RMM: 6 -0.160613068497E+04 0.28757E+00 -0.16417E-02 2499 0.737E-02 0.631E-01
RMM: 7 -0.160613260828E+04 -0.19233E-02 -0.94090E-03 2553 0.514E-02 0.511E-01
RMM: 8 -0.160613193715E+04 0.67113E-03 -0.53896E-03 2545 0.382E-02 0.526E-01
RMM: 9 -0.160612384948E+04 0.80877E-02 -0.27206E-03 2484 0.319E-02 0.216E-01
RMM: 10 -0.160612359106E+04 0.25843E-03 -0.14346E-03 2462 0.248E-02 0.179E-01
RMM: 11 -0.160612328614E+04 0.30492E-03 -0.64719E-04 2424 0.176E-02 0.103E-01
RMM: 12 -0.160612318456E+04 0.10158E-03 -0.22995E-04 2393 0.103E-02 0.716E-02
RMM: 13 -0.160612310919E+04 0.75365E-04 -0.93930E-05 2306 0.609E-03 0.442E-02
RMM: 14 -0.160612308136E+04 0.27835E-04 -0.42446E-05 1757 0.382E-03 0.281E-02
RMM: 15 -0.160612307395E+04 0.74082E-05 -0.18812E-05 1472 0.269E-03
2374 T= 1611. E= -.14735497E+04 F= -.16061231E+04 E0= -.16061601E+04 EK= 0.59777E+02 SP= 0.73E+02 SK= 0.32E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160601050666E+04 0.11257E+00 -0.16436E+00 2420 0.917E-01 0.662E-01
RMM: 2 -0.160630691830E+04 -0.29641E+00 -0.44411E-01 2864 0.345E-01 0.283E+00
RMM: 3 -0.160610253162E+04 0.20439E+00 -0.72365E-02 2571 0.153E-01 0.149E+00
RMM: 4 -0.160622526417E+04 -0.12273E+00 -0.51496E-02 2630 0.113E-01 0.168E+00
RMM: 5 -0.160624270409E+04 -0.17440E-01 -0.27489E-02 2513 0.850E-02 0.262E+00
RMM: 6 -0.160606321946E+04 0.17948E+00 -0.13674E-02 2503 0.669E-02 0.679E-01
RMM: 7 -0.160605641156E+04 0.68079E-02 -0.63288E-03 2512 0.472E-02 0.345E-01
RMM: 8 -0.160607217834E+04 -0.15767E-01 -0.58762E-03 2603 0.375E-02 0.604E-01
RMM: 9 -0.160605713055E+04 0.15048E-01 -0.38293E-03 2579 0.327E-02 0.302E-01
RMM: 10 -0.160605507736E+04 0.20532E-02 -0.14983E-03 2465 0.249E-02 0.181E-01
RMM: 11 -0.160605506199E+04 0.15373E-04 -0.74381E-04 2466 0.177E-02 0.139E-01
RMM: 12 -0.160605479724E+04 0.26475E-03 -0.30102E-04 2419 0.114E-02 0.936E-02
RMM: 13 -0.160605464638E+04 0.15086E-03 -0.10630E-04 2304 0.696E-03 0.374E-02
RMM: 14 -0.160605463753E+04 0.88494E-05 -0.44729E-05 1764 0.387E-03
2375 T= 1616. E= -.14735551E+04 F= -.16060546E+04 E0= -.16060921E+04 EK= 0.59965E+02 SP= 0.73E+02 SK= 0.13E-01
Information: wavefunction orthogonal band 1207 0.8693
Information: wavefunction orthogonal band 1210 0.8998
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160614551522E+04 -0.90869E-01 -0.15985E+00 2420 0.914E-01 0.693E-01
RMM: 2 -0.160642494374E+04 -0.27943E+00 -0.39705E-01 2847 0.339E-01 0.291E+00
RMM: 3 -0.160624977125E+04 0.17517E+00 -0.73304E-02 2569 0.153E-01 0.166E+00
RMM: 4 -0.160636583715E+04 -0.11607E+00 -0.37121E-02 2623 0.103E-01 0.211E+00
RMM: 5 -0.160621598210E+04 0.14986E+00 -0.15926E-02 2471 0.696E-02 0.116E+00
RMM: 6 -0.160620153151E+04 0.14451E-01 -0.11372E-02 2551 0.564E-02 0.710E-01
RMM: 7 -0.160618868223E+04 0.12849E-01 -0.43044E-03 2470 0.385E-02 0.390E-01
RMM: 8 -0.160619145383E+04 -0.27716E-02 -0.35069E-03 2539 0.331E-02 0.434E-01
RMM: 9 -0.160619089865E+04 0.55518E-03 -0.34989E-03 2622 0.306E-02 0.417E-01
RMM: 10 -0.160618567111E+04 0.52275E-02 -0.19061E-03 2526 0.257E-02 0.208E-01
RMM: 11 -0.160618527857E+04 0.39254E-03 -0.79760E-04 2465 0.182E-02 0.143E-01
RMM: 12 -0.160618488575E+04 0.39282E-03 -0.30703E-04 2413 0.118E-02 0.708E-02
RMM: 13 -0.160618483231E+04 0.53440E-04 -0.97232E-05 2286 0.640E-03 0.526E-02
RMM: 14 -0.160618477772E+04 0.54592E-04 -0.37838E-05 1707 0.388E-03 0.224E-02
RMM: 15 -0.160618477682E+04 0.89612E-06 -0.16775E-05 1445 0.251E-03
2376 T= 1624. E= -.14735634E+04 F= -.16061848E+04 E0= -.16062210E+04 EK= 0.60235E+02 SP= 0.72E+02 SK= 0.24E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160636121304E+04 -0.17644E+00 -0.16655E+00 2420 0.934E-01 0.695E-01
RMM: 2 -0.160653839374E+04 -0.17718E+00 -0.40106E-01 2842 0.345E-01 0.225E+00
RMM: 3 -0.160649694854E+04 0.41445E-01 -0.71449E-02 2597 0.150E-01 0.198E+00
RMM: 4 -0.160686047460E+04 -0.36353E+00 -0.50809E-02 2491 0.123E-01 0.391E+00
RMM: 5 -0.160641394143E+04 0.44653E+00 -0.22027E-02 2479 0.894E-02 0.728E-01
RMM: 6 -0.160641327369E+04 0.66774E-03 -0.10178E-02 2500 0.612E-02 0.575E-01
RMM: 7 -0.160641092498E+04 0.23487E-02 -0.58519E-03 2548 0.392E-02 0.525E-01
RMM: 8 -0.160640804387E+04 0.28811E-02 -0.38872E-03 2525 0.352E-02 0.462E-01
RMM: 9 -0.160640759460E+04 0.44927E-03 -0.31118E-03 2583 0.287E-02 0.355E-01
RMM: 10 -0.160640205621E+04 0.55384E-02 -0.18131E-03 2530 0.252E-02 0.203E-01
RMM: 11 -0.160640160598E+04 0.45023E-03 -0.78665E-04 2439 0.187E-02 0.120E-01
RMM: 12 -0.160640146482E+04 0.14116E-03 -0.29821E-04 2419 0.115E-02 0.881E-02
RMM: 13 -0.160640136427E+04 0.10055E-03 -0.10009E-04 2288 0.660E-03 0.429E-02
RMM: 14 -0.160640134085E+04 0.23415E-04 -0.39543E-05 1723 0.378E-03 0.283E-02
RMM: 15 -0.160640133488E+04 0.59710E-05 -0.16064E-05 1418 0.255E-03
2377 T= 1630. E= -.14735538E+04 F= -.16064013E+04 E0= -.16064365E+04 EK= 0.60487E+02 SP= 0.72E+02 SK= 0.47E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160667543942E+04 -0.27410E+00 -0.16755E+00 2420 0.930E-01 0.718E-01
RMM: 2 -0.160679178801E+04 -0.11635E+00 -0.42470E-01 2869 0.347E-01 0.116E+00
RMM: 3 -0.160701219899E+04 -0.22041E+00 -0.82358E-02 2611 0.153E-01 0.314E+00
RMM: 4 -0.160700169955E+04 0.10499E-01 -0.62146E-02 2489 0.136E-01 0.290E+00
RMM: 5 -0.160720652844E+04 -0.20483E+00 -0.52434E-02 2559 0.118E-01 0.435E+00
RMM: 6 -0.160672864531E+04 0.47788E+00 -0.26060E-02 2502 0.955E-02 0.635E-01
RMM: 7 -0.160673243203E+04 -0.37867E-02 -0.12370E-02 2538 0.608E-02 0.514E-01
RMM: 8 -0.160672476142E+04 0.76706E-02 -0.55501E-03 2485 0.414E-02 0.533E-01
RMM: 9 -0.160671934291E+04 0.54185E-02 -0.23418E-03 2442 0.310E-02 0.208E-01
RMM: 10 -0.160671945592E+04 -0.11301E-03 -0.13143E-03 2453 0.232E-02 0.202E-01
RMM: 11 -0.160671914588E+04 0.31004E-03 -0.79039E-04 2462 0.187E-02 0.162E-01
RMM: 12 -0.160671886789E+04 0.27800E-03 -0.37515E-04 2430 0.130E-02 0.865E-02
RMM: 13 -0.160671878560E+04 0.82286E-04 -0.12464E-04 2321 0.747E-03 0.478E-02
RMM: 14 -0.160671876785E+04 0.17752E-04 -0.55261E-05 1865 0.411E-03 0.314E-02
RMM: 15 -0.160671875919E+04 0.86601E-05 -0.21959E-05 1541 0.285E-03
2378 T= 1636. E= -.14735535E+04 F= -.16067188E+04 E0= -.16067533E+04 EK= 0.60700E+02 SP= 0.72E+02 SK= 0.91E-02
Information: wavefunction orthogonal band 1207 0.8665
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160704257165E+04 -0.32380E+00 -0.16131E+00 2420 0.903E-01 0.680E-01
RMM: 2 -0.160744069391E+04 -0.39812E+00 -0.44506E-01 2871 0.345E-01 0.300E+00
RMM: 3 -0.160713313176E+04 0.30756E+00 -0.77812E-02 2560 0.157E-01 0.156E+00
RMM: 4 -0.160740162341E+04 -0.26849E+00 -0.69414E-02 2604 0.130E-01 0.261E+00
RMM: 5 -0.160743246623E+04 -0.30843E-01 -0.45214E-02 2533 0.109E-01 0.396E+00
RMM: 6 -0.160709561877E+04 0.33685E+00 -0.23164E-02 2509 0.903E-02 0.538E-01
RMM: 7 -0.160709880770E+04 -0.31889E-02 -0.10142E-02 2559 0.549E-02 0.476E-01
RMM: 8 -0.160709360766E+04 0.52000E-02 -0.47886E-03 2481 0.382E-02 0.528E-01
RMM: 9 -0.160708803826E+04 0.55694E-02 -0.21363E-03 2445 0.296E-02 0.197E-01
RMM: 10 -0.160708802971E+04 0.85502E-05 -0.12816E-03 2463 0.229E-02 0.185E-01
RMM: 11 -0.160708775858E+04 0.27113E-03 -0.61479E-04 2431 0.168E-02 0.119E-01
RMM: 12 -0.160708753448E+04 0.22410E-03 -0.23912E-04 2364 0.102E-02 0.771E-02
RMM: 13 -0.160708747783E+04 0.56646E-04 -0.99435E-05 2268 0.602E-03 0.440E-02
RMM: 14 -0.160708745657E+04 0.21264E-04 -0.41511E-05 1744 0.370E-03 0.253E-02
RMM: 15 -0.160708744899E+04 0.75818E-05 -0.17603E-05 1470 0.251E-03
2379 T= 1639. E= -.14735718E+04 F= -.16070874E+04 E0= -.16071197E+04 EK= 0.60810E+02 SP= 0.73E+02 SK= 0.29E-01
Information: wavefunction orthogonal band 1208 0.8953
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160723403013E+04 -0.14657E+00 -0.15603E+00 2422 0.885E-01 0.656E-01
RMM: 2 -0.160740582223E+04 -0.17179E+00 -0.43192E-01 2884 0.336E-01 0.182E+00
RMM: 3 -0.160740487298E+04 0.94925E-03 -0.71462E-02 2621 0.147E-01 0.227E+00
RMM: 4 -0.160742889919E+04 -0.24026E-01 -0.52865E-02 2539 0.121E-01 0.206E+00
RMM: 5 -0.160772301857E+04 -0.29412E+00 -0.40883E-02 2562 0.103E-01 0.424E+00
RMM: 6 -0.160728644582E+04 0.43657E+00 -0.19727E-02 2513 0.808E-02 0.670E-01
RMM: 7 -0.160728184444E+04 0.46014E-02 -0.80830E-03 2490 0.566E-02 0.355E-01
RMM: 8 -0.160729283100E+04 -0.10987E-01 -0.54517E-03 2543 0.380E-02 0.565E-01
RMM: 9 -0.160727949760E+04 0.13333E-01 -0.29710E-03 2524 0.306E-02 0.219E-01
RMM: 10 -0.160727935495E+04 0.14264E-03 -0.13287E-03 2472 0.231E-02 0.239E-01
RMM: 11 -0.160727886744E+04 0.48752E-03 -0.69276E-04 2453 0.177E-02 0.126E-01
RMM: 12 -0.160727870628E+04 0.16116E-03 -0.28702E-04 2364 0.113E-02 0.757E-02
RMM: 13 -0.160727862392E+04 0.82364E-04 -0.10632E-04 2326 0.654E-03 0.369E-02
RMM: 14 -0.160727860320E+04 0.20715E-04 -0.44834E-05 1765 0.373E-03 0.229E-02
RMM: 15 -0.160727860070E+04 0.25067E-05 -0.14938E-05 1415 0.237E-03
2380 T= 1633. E= -.14735951E+04 F= -.16072786E+04 E0= -.16073062E+04 EK= 0.60599E+02 SP= 0.73E+02 SK= 0.61E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160697588953E+04 0.30271E+00 -0.15802E+00 2425 0.883E-01 0.668E-01
RMM: 2 -0.160703498838E+04 -0.59099E-01 -0.43745E-01 2912 0.335E-01 0.909E-01
RMM: 3 -0.160751313733E+04 -0.47815E+00 -0.82625E-02 2586 0.158E-01 0.433E+00
RMM: 4 -0.160713198473E+04 0.38115E+00 -0.44604E-02 2549 0.114E-01 0.125E+00
RMM: 5 -0.160720062891E+04 -0.68644E-01 -0.21366E-02 2514 0.807E-02 0.254E+00
RMM: 6 -0.160703254328E+04 0.16809E+00 -0.13997E-02 2528 0.660E-02 0.696E-01
RMM: 7 -0.160702652605E+04 0.60172E-02 -0.65938E-03 2509 0.476E-02 0.435E-01
RMM: 8 -0.160703684069E+04 -0.10315E-01 -0.48574E-03 2565 0.353E-02 0.662E-01
RMM: 9 -0.160702182219E+04 0.15019E-01 -0.23654E-03 2496 0.288E-02 0.206E-01
RMM: 10 -0.160702240719E+04 -0.58500E-03 -0.12728E-03 2483 0.227E-02 0.223E-01
RMM: 11 -0.160702171108E+04 0.69611E-03 -0.75279E-04 2471 0.183E-02 0.151E-01
RMM: 12 -0.160702146126E+04 0.24982E-03 -0.34318E-04 2427 0.123E-02 0.818E-02
RMM: 13 -0.160702136718E+04 0.94076E-04 -0.11117E-04 2309 0.697E-03 0.411E-02
RMM: 14 -0.160702134354E+04 0.23635E-04 -0.45227E-05 1745 0.371E-03 0.217E-02
RMM: 15 -0.160702134416E+04 -0.62065E-06 -0.14809E-05 1409 0.234E-03
2381 T= 1613. E= -.14735934E+04 F= -.16070213E+04 E0= -.16070441E+04 EK= 0.59835E+02 SP= 0.73E+02 SK= 0.99E-01
Information: wavefunction orthogonal band 1210 0.8874
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160627360859E+04 0.74773E+00 -0.15831E+00 2420 0.883E-01 0.683E-01
RMM: 2 -0.160637496680E+04 -0.10136E+00 -0.43815E-01 2902 0.339E-01 0.143E+00
RMM: 3 -0.160650966599E+04 -0.13470E+00 -0.71811E-02 2569 0.151E-01 0.260E+00
RMM: 4 -0.160637837217E+04 0.13129E+00 -0.39296E-02 2577 0.106E-01 0.122E+00
RMM: 5 -0.160632938515E+04 0.48987E-01 -0.15165E-02 2465 0.736E-02 0.692E-01
RMM: 6 -0.160637975719E+04 -0.50372E-01 -0.91572E-03 2579 0.480E-02 0.142E+00
RMM: 7 -0.160632561963E+04 0.54138E-01 -0.43536E-03 2509 0.357E-02 0.535E-01
RMM: 8 -0.160633191356E+04 -0.62939E-02 -0.41157E-03 2624 0.340E-02 0.509E-01
RMM: 9 -0.160632245425E+04 0.94593E-02 -0.30976E-03 2632 0.275E-02 0.390E-01
RMM: 10 -0.160631936334E+04 0.30909E-02 -0.14568E-03 2510 0.236E-02 0.182E-01
RMM: 11 -0.160631894423E+04 0.41911E-03 -0.85426E-04 2496 0.186E-02 0.130E-01
RMM: 12 -0.160631876839E+04 0.17584E-03 -0.32336E-04 2424 0.121E-02 0.885E-02
RMM: 13 -0.160631865403E+04 0.11436E-03 -0.96809E-05 2279 0.678E-03 0.446E-02
RMM: 14 -0.160631863554E+04 0.18488E-04 -0.30346E-05 1657 0.360E-03 0.297E-02
RMM: 15 -0.160631862303E+04 0.12516E-04 -0.11571E-05 1372 0.218E-03 0.138E-02
RMM: 16 -0.160631862302E+04 0.46421E-08 -0.54544E-06 1324 0.145E-03
2382 T= 1578. E= -.14735726E+04 F= -.16063186E+04 E0= -.16063356E+04 EK= 0.58544E+02 SP= 0.74E+02 SK= 0.14E+00
Information: wavefunction orthogonal band 1206 0.8568
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160543439315E+04 0.88423E+00 -0.15292E+00 2420 0.878E-01 0.653E-01
RMM: 2 -0.160563420929E+04 -0.19982E+00 -0.40246E-01 2890 0.335E-01 0.214E+00
RMM: 3 -0.160554081919E+04 0.93390E-01 -0.64174E-02 2608 0.142E-01 0.168E+00
RMM: 4 -0.160583739564E+04 -0.29658E+00 -0.63243E-02 2601 0.120E-01 0.260E+00
RMM: 5 -0.160572490823E+04 0.11249E+00 -0.37953E-02 2547 0.100E-01 0.340E+00
RMM: 6 -0.160548423094E+04 0.24068E+00 -0.20809E-02 2519 0.852E-02 0.530E-01
RMM: 7 -0.160548250899E+04 0.17219E-02 -0.98495E-03 2573 0.521E-02 0.402E-01
RMM: 8 -0.160548535579E+04 -0.28468E-02 -0.57467E-03 2535 0.387E-02 0.552E-01
RMM: 9 -0.160547593917E+04 0.94166E-02 -0.22880E-03 2461 0.302E-02 0.214E-01
RMM: 10 -0.160547603868E+04 -0.99513E-04 -0.13859E-03 2484 0.233E-02 0.191E-01
RMM: 11 -0.160547580505E+04 0.23363E-03 -0.69097E-04 2461 0.174E-02 0.167E-01
RMM: 12 -0.160547532136E+04 0.48369E-03 -0.28630E-04 2383 0.116E-02 0.687E-02
RMM: 13 -0.160547525755E+04 0.63817E-04 -0.98891E-05 2301 0.656E-03 0.331E-02
RMM: 14 -0.160547524883E+04 0.87162E-05 -0.39429E-05 1709 0.360E-03
2383 T= 1538. E= -.14735440E+04 F= -.16054752E+04 E0= -.16054846E+04 EK= 0.57060E+02 SP= 0.75E+02 SK= 0.16E+00
Information: wavefunction orthogonal band 1203 0.8887
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160494318418E+04 0.53207E+00 -0.14657E+00 2420 0.880E-01 0.627E-01
RMM: 2 -0.160516301099E+04 -0.21983E+00 -0.37338E-01 2864 0.328E-01 0.260E+00
RMM: 3 -0.160504155166E+04 0.12146E+00 -0.63900E-02 2593 0.143E-01 0.162E+00
RMM: 4 -0.160513715477E+04 -0.95603E-01 -0.48911E-02 2588 0.113E-01 0.184E+00
RMM: 5 -0.160526870267E+04 -0.13155E+00 -0.29982E-02 2534 0.875E-02 0.325E+00
RMM: 6 -0.160498643465E+04 0.28227E+00 -0.13877E-02 2505 0.676E-02 0.608E-01
RMM: 7 -0.160498320122E+04 0.32334E-02 -0.62347E-03 2497 0.491E-02 0.389E-01
RMM: 8 -0.160499798243E+04 -0.14781E-01 -0.58010E-03 2610 0.373E-02 0.593E-01
RMM: 9 -0.160498181457E+04 0.16168E-01 -0.31484E-03 2554 0.309E-02 0.212E-01
RMM: 10 -0.160498132022E+04 0.49435E-03 -0.12666E-03 2450 0.230E-02 0.194E-01
RMM: 11 -0.160498105751E+04 0.26271E-03 -0.63817E-04 2452 0.165E-02 0.151E-01
RMM: 12 -0.160498070693E+04 0.35058E-03 -0.25002E-04 2356 0.110E-02 0.477E-02
RMM: 13 -0.160498069559E+04 0.11340E-04 -0.76343E-05 2190 0.560E-03 0.330E-02
RMM: 14 -0.160498068318E+04 0.12413E-04 -0.38070E-05 1716 0.333E-03 0.209E-02
RMM: 15 -0.160498068112E+04 0.20639E-05 -0.12724E-05 1399 0.215E-03
2384 T= 1507. E= -.14735122E+04 F= -.16049807E+04 E0= -.16049813E+04 EK= 0.55908E+02 SP= 0.75E+02 SK= 0.17E+00
Information: wavefunction orthogonal band 1209 0.8906
Information: wavefunction orthogonal band 1210 0.8798
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160522842928E+04 -0.24775E+00 -0.14091E+00 2420 0.876E-01 0.593E-01
RMM: 2 -0.160532539628E+04 -0.96967E-01 -0.33920E-01 2884 0.317E-01 0.153E+00
RMM: 3 -0.160535327497E+04 -0.27879E-01 -0.55193E-02 2634 0.132E-01 0.181E+00
RMM: 4 -0.160576545081E+04 -0.41218E+00 -0.42686E-02 2572 0.105E-01 0.390E+00
RMM: 5 -0.160528799065E+04 0.47746E+00 -0.22636E-02 2500 0.858E-02 0.121E+00
RMM: 6 -0.160528018762E+04 0.78030E-02 -0.12523E-02 2539 0.633E-02 0.650E-01
RMM: 7 -0.160526461919E+04 0.15568E-01 -0.39105E-03 2456 0.382E-02 0.362E-01
RMM: 8 -0.160527047429E+04 -0.58551E-02 -0.30635E-03 2530 0.308E-02 0.420E-01
RMM: 9 -0.160526536749E+04 0.51068E-02 -0.23150E-03 2574 0.252E-02 0.298E-01
RMM: 10 -0.160526327094E+04 0.20966E-02 -0.13684E-03 2521 0.227E-02 0.180E-01
RMM: 11 -0.160526299555E+04 0.27539E-03 -0.69049E-04 2471 0.171E-02 0.116E-01
RMM: 12 -0.160526281017E+04 0.18538E-03 -0.29187E-04 2432 0.109E-02 0.722E-02
RMM: 13 -0.160526263704E+04 0.17314E-03 -0.86624E-05 2258 0.602E-03 0.336E-02
RMM: 14 -0.160526261266E+04 0.24380E-04 -0.28012E-05 1626 0.325E-03 0.242E-02
RMM: 15 -0.160526260795E+04 0.47075E-05 -0.10704E-05 1372 0.209E-03
2385 T= 1496. E= -.14735106E+04 F= -.16052626E+04 E0= -.16052539E+04 EK= 0.55505E+02 SP= 0.76E+02 SK= 0.17E+00
Information: wavefunction orthogonal band 1204 0.8988
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160630266900E+04 -0.10401E+01 -0.13442E+00 2420 0.862E-01 0.609E-01
RMM: 2 -0.160635257192E+04 -0.49903E-01 -0.30768E-01 2887 0.306E-01 0.686E-01
RMM: 3 -0.160671533334E+04 -0.36276E+00 -0.64367E-02 2636 0.136E-01 0.362E+00
RMM: 4 -0.160653438237E+04 0.18095E+00 -0.45166E-02 2481 0.118E-01 0.222E+00
RMM: 5 -0.160661819801E+04 -0.83816E-01 -0.32023E-02 2541 0.937E-02 0.323E+00
RMM: 6 -0.160634473825E+04 0.27346E+00 -0.15958E-02 2501 0.730E-02 0.670E-01
RMM: 7 -0.160634261041E+04 0.21278E-02 -0.85638E-03 2565 0.500E-02 0.432E-01
RMM: 8 -0.160634282886E+04 -0.21845E-03 -0.47469E-03 2518 0.360E-02 0.527E-01
RMM: 9 -0.160633527031E+04 0.75586E-02 -0.21599E-03 2482 0.288E-02 0.280E-01
RMM: 10 -0.160633426658E+04 0.10037E-02 -0.12459E-03 2483 0.228E-02 0.178E-01
RMM: 11 -0.160633432752E+04 -0.60943E-04 -0.87726E-04 2497 0.190E-02 0.168E-01
RMM: 12 -0.160633394135E+04 0.38618E-03 -0.38398E-04 2436 0.134E-02 0.883E-02
RMM: 13 -0.160633385950E+04 0.81842E-04 -0.12476E-04 2307 0.733E-03 0.512E-02
RMM: 14 -0.160633382775E+04 0.31753E-04 -0.44090E-05 1763 0.406E-03 0.225E-02
RMM: 15 -0.160633382500E+04 0.27501E-05 -0.18372E-05 1477 0.240E-03
2386 T= 1506. E= -.14735429E+04 F= -.16063338E+04 E0= -.16063168E+04 EK= 0.55861E+02 SP= 0.77E+02 SK= 0.17E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160773058417E+04 -0.13968E+01 -0.13498E+00 2420 0.858E-01 0.664E-01
RMM: 2 -0.160785570736E+04 -0.12512E+00 -0.32006E-01 2877 0.307E-01 0.181E+00
RMM: 3 -0.160789028241E+04 -0.34575E-01 -0.57147E-02 2604 0.135E-01 0.235E+00
RMM: 4 -0.160820372668E+04 -0.31344E+00 -0.52930E-02 2508 0.122E-01 0.391E+00
RMM: 5 -0.160785891960E+04 0.34481E+00 -0.29176E-02 2520 0.939E-02 0.136E+00
RMM: 6 -0.160777429764E+04 0.84622E-01 -0.12550E-02 2493 0.661E-02 0.626E-01
RMM: 7 -0.160776497254E+04 0.93251E-02 -0.55502E-03 2513 0.430E-02 0.331E-01
RMM: 8 -0.160777250609E+04 -0.75335E-02 -0.32203E-03 2539 0.307E-02 0.468E-01
RMM: 9 -0.160776704549E+04 0.54606E-02 -0.24117E-03 2595 0.246E-02 0.327E-01
RMM: 10 -0.160776381902E+04 0.32265E-02 -0.13891E-03 2517 0.226E-02 0.207E-01
RMM: 11 -0.160776376969E+04 0.49320E-04 -0.86319E-04 2524 0.182E-02 0.163E-01
RMM: 12 -0.160776330584E+04 0.46386E-03 -0.35349E-04 2462 0.123E-02 0.815E-02
RMM: 13 -0.160776318185E+04 0.12399E-03 -0.10214E-04 2299 0.695E-03 0.311E-02
RMM: 14 -0.160776317118E+04 0.10666E-04 -0.32963E-05 1651 0.354E-03 0.193E-02
RMM: 15 -0.160776317028E+04 0.90779E-06 -0.14011E-05 1397 0.230E-03
2387 T= 1524. E= -.14735954E+04 F= -.16077632E+04 E0= -.16077393E+04 EK= 0.56543E+02 SP= 0.77E+02 SK= 0.18E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160890328048E+04 -0.11401E+01 -0.14629E+00 2420 0.882E-01 0.684E-01
RMM: 2 -0.160895518380E+04 -0.51903E-01 -0.36668E-01 2885 0.320E-01 0.733E-01
RMM: 3 -0.160964318746E+04 -0.68800E+00 -0.89175E-02 2597 0.158E-01 0.503E+00
RMM: 4 -0.160918637839E+04 0.45681E+00 -0.58706E-02 2488 0.132E-01 0.234E+00
RMM: 5 -0.160927726008E+04 -0.90882E-01 -0.38825E-02 2540 0.105E-01 0.352E+00
RMM: 6 -0.160895413291E+04 0.32313E+00 -0.18140E-02 2501 0.767E-02 0.774E-01
RMM: 7 -0.160894391450E+04 0.10218E-01 -0.10600E-02 2545 0.582E-02 0.372E-01
RMM: 8 -0.160895552229E+04 -0.11608E-01 -0.57129E-03 2564 0.383E-02 0.589E-01
RMM: 9 -0.160894290824E+04 0.12614E-01 -0.28151E-03 2505 0.294E-02 0.289E-01
RMM: 10 -0.160894117661E+04 0.17316E-02 -0.12695E-03 2465 0.228E-02 0.206E-01
RMM: 11 -0.160894135936E+04 -0.18275E-03 -0.10267E-03 2534 0.197E-02 0.207E-01
RMM: 12 -0.160894093714E+04 0.42222E-03 -0.56516E-04 2486 0.157E-02 0.116E-01
RMM: 13 -0.160894075877E+04 0.17836E-03 -0.19991E-04 2371 0.967E-03 0.502E-02
RMM: 14 -0.160894072594E+04 0.32838E-04 -0.65109E-05 2073 0.506E-03 0.307E-02
RMM: 15 -0.160894072715E+04 -0.12133E-05 -0.25856E-05 1591 0.307E-03
2388 T= 1536. E= -.14736206E+04 F= -.16089407E+04 E0= -.16089117E+04 EK= 0.56972E+02 SP= 0.78E+02 SK= 0.19E+00
Information: wavefunction orthogonal band 1209 0.8777
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160949995618E+04 -0.55923E+00 -0.15349E+00 2420 0.899E-01 0.729E-01
RMM: 2 -0.160955803292E+04 -0.58077E-01 -0.39278E-01 2881 0.330E-01 0.114E+00
RMM: 3 -0.161002671848E+04 -0.46869E+00 -0.83000E-02 2523 0.163E-01 0.431E+00
RMM: 4 -0.160996327687E+04 0.63442E-01 -0.69251E-02 2551 0.135E-01 0.412E+00
RMM: 5 -0.160985811442E+04 0.10516E+00 -0.39767E-02 2523 0.111E-01 0.280E+00
RMM: 6 -0.160955173362E+04 0.30638E+00 -0.17982E-02 2498 0.792E-02 0.619E-01
RMM: 7 -0.160954434613E+04 0.73875E-02 -0.82147E-03 2510 0.549E-02 0.377E-01
RMM: 8 -0.160955664157E+04 -0.12295E-01 -0.53549E-03 2612 0.352E-02 0.552E-01
RMM: 9 -0.160954187194E+04 0.14770E-01 -0.28252E-03 2519 0.285E-02 0.288E-01
RMM: 10 -0.160954141408E+04 0.45785E-03 -0.16984E-03 2543 0.238E-02 0.217E-01
RMM: 11 -0.160954094612E+04 0.46797E-03 -0.87658E-04 2470 0.191E-02 0.148E-01
RMM: 12 -0.160954060258E+04 0.34353E-03 -0.41024E-04 2423 0.140E-02 0.956E-02
RMM: 13 -0.160954053338E+04 0.69205E-04 -0.14041E-04 2314 0.810E-03 0.587E-02
RMM: 14 -0.160954048155E+04 0.51824E-04 -0.54355E-05 1987 0.465E-03 0.369E-02
RMM: 15 -0.160954047596E+04 0.55952E-05 -0.23042E-05 1562 0.299E-03
2389 T= 1531. E= -.14736222E+04 F= -.16095405E+04 E0= -.16095081E+04 EK= 0.56811E+02 SP= 0.79E+02 SK= 0.21E+00
Information: wavefunction orthogonal band 1210 0.8923
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160953015346E+04 0.10328E-01 -0.15022E+00 2420 0.891E-01 0.686E-01
RMM: 2 -0.160962987908E+04 -0.99726E-01 -0.37954E-01 2893 0.327E-01 0.152E+00
RMM: 3 -0.160976432941E+04 -0.13445E+00 -0.62974E-02 2607 0.141E-01 0.283E+00
RMM: 4 -0.160978270586E+04 -0.18376E-01 -0.47399E-02 2556 0.114E-01 0.175E+00
RMM: 5 -0.160975925699E+04 0.23449E-01 -0.24420E-02 2510 0.822E-02 0.288E+00
RMM: 6 -0.160957727305E+04 0.18198E+00 -0.14742E-02 2526 0.693E-02 0.632E-01
RMM: 7 -0.160957447067E+04 0.28024E-02 -0.70071E-03 2561 0.468E-02 0.393E-01
RMM: 8 -0.160958321767E+04 -0.87470E-02 -0.46155E-03 2548 0.340E-02 0.605E-01
RMM: 9 -0.160956991708E+04 0.13301E-01 -0.26224E-03 2519 0.301E-02 0.258E-01
RMM: 10 -0.160956931038E+04 0.60670E-03 -0.14475E-03 2486 0.243E-02 0.162E-01
RMM: 11 -0.160956937932E+04 -0.68939E-04 -0.79216E-04 2460 0.187E-02 0.146E-01
RMM: 12 -0.160956902416E+04 0.35516E-03 -0.33782E-04 2423 0.124E-02 0.803E-02
RMM: 13 -0.160956892051E+04 0.10365E-03 -0.10576E-04 2301 0.669E-03 0.505E-02
RMM: 14 -0.160956888066E+04 0.39849E-04 -0.40664E-05 1738 0.398E-03 0.226E-02
RMM: 15 -0.160956887999E+04 0.66354E-06 -0.15874E-05 1393 0.247E-03
2390 T= 1512. E= -.14735984E+04 F= -.16095689E+04 E0= -.16095363E+04 EK= 0.56081E+02 SP= 0.80E+02 SK= 0.22E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160930042213E+04 0.26846E+00 -0.14353E+00 2420 0.872E-01 0.666E-01
RMM: 2 -0.160941233004E+04 -0.11191E+00 -0.35903E-01 2885 0.321E-01 0.172E+00
RMM: 3 -0.160945841831E+04 -0.46088E-01 -0.58661E-02 2611 0.137E-01 0.226E+00
RMM: 4 -0.160956731538E+04 -0.10890E+00 -0.41334E-02 2566 0.107E-01 0.189E+00
RMM: 5 -0.160946927777E+04 0.98038E-01 -0.21579E-02 2513 0.775E-02 0.259E+00
RMM: 6 -0.160934295869E+04 0.12632E+00 -0.13426E-02 2523 0.665E-02 0.522E-01
RMM: 7 -0.160934095949E+04 0.19992E-02 -0.47863E-03 2465 0.446E-02 0.465E-01
RMM: 8 -0.160934980900E+04 -0.88495E-02 -0.45395E-03 2577 0.347E-02 0.483E-01
RMM: 9 -0.160933933722E+04 0.10472E-01 -0.28558E-03 2577 0.283E-02 0.264E-01
RMM: 10 -0.160933776884E+04 0.15684E-02 -0.12800E-03 2491 0.222E-02 0.177E-01
RMM: 11 -0.160933743958E+04 0.32927E-03 -0.60142E-04 2450 0.162E-02 0.122E-01
RMM: 12 -0.160933724553E+04 0.19405E-03 -0.27236E-04 2399 0.105E-02 0.880E-02
RMM: 13 -0.160933705912E+04 0.18641E-03 -0.82404E-05 2253 0.613E-03 0.292E-02
RMM: 14 -0.160933705268E+04 0.64349E-05 -0.28771E-05 1623 0.323E-03
2391 T= 1485. E= -.14735689E+04 F= -.16093371E+04 E0= -.16093073E+04 EK= 0.55097E+02 SP= 0.80E+02 SK= 0.22E+00
Information: wavefunction orthogonal band 1204 0.8913
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160920650116E+04 0.13056E+00 -0.13955E+00 2421 0.853E-01 0.604E-01
RMM: 2 -0.160938966564E+04 -0.18316E+00 -0.36599E-01 2893 0.319E-01 0.230E+00
RMM: 3 -0.160929334323E+04 0.96322E-01 -0.56904E-02 2592 0.136E-01 0.156E+00
RMM: 4 -0.160944014264E+04 -0.14680E+00 -0.39511E-02 2582 0.103E-01 0.181E+00
RMM: 5 -0.160939502556E+04 0.45117E-01 -0.22106E-02 2516 0.767E-02 0.248E+00
RMM: 6 -0.160925139926E+04 0.14363E+00 -0.14374E-02 2546 0.675E-02 0.631E-01
RMM: 7 -0.160924899027E+04 0.24090E-02 -0.47371E-03 2502 0.423E-02 0.415E-01
RMM: 8 -0.160925428587E+04 -0.52956E-02 -0.39196E-03 2557 0.320E-02 0.551E-01
RMM: 9 -0.160924413392E+04 0.10152E-01 -0.20020E-03 2501 0.273E-02 0.193E-01
RMM: 10 -0.160924439558E+04 -0.26166E-03 -0.12197E-03 2504 0.216E-02 0.154E-01
RMM: 11 -0.160924426035E+04 0.13522E-03 -0.70545E-04 2492 0.162E-02 0.138E-01
RMM: 12 -0.160924374193E+04 0.51843E-03 -0.27659E-04 2403 0.107E-02 0.603E-02
RMM: 13 -0.160924365882E+04 0.83104E-04 -0.78969E-05 2209 0.588E-03 0.372E-02
RMM: 14 -0.160924364292E+04 0.15899E-04 -0.30219E-05 1629 0.332E-03 0.196E-02
RMM: 15 -0.160924364082E+04 0.21033E-05 -0.12499E-05 1374 0.212E-03
2392 T= 1463. E= -.14735556E+04 F= -.16092436E+04 E0= -.16092179E+04 EK= 0.54262E+02 SP= 0.81E+02 SK= 0.21E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160941527885E+04 -0.17164E+00 -0.14910E+00 2422 0.848E-01 0.568E-01
RMM: 2 -0.160951581199E+04 -0.10053E+00 -0.44350E-01 2929 0.330E-01 0.143E+00
RMM: 3 -0.160956380708E+04 -0.47995E-01 -0.58570E-02 2606 0.137E-01 0.203E+00
RMM: 4 -0.160970465656E+04 -0.14085E+00 -0.36870E-02 2540 0.105E-01 0.297E+00
RMM: 5 -0.160953057348E+04 0.17408E+00 -0.18675E-02 2490 0.769E-02 0.137E+00
RMM: 6 -0.160946920635E+04 0.61367E-01 -0.98701E-03 2506 0.583E-02 0.522E-01
RMM: 7 -0.160946594166E+04 0.32647E-02 -0.35338E-03 2489 0.360E-02 0.370E-01
RMM: 8 -0.160947440957E+04 -0.84679E-02 -0.40299E-03 2622 0.304E-02 0.567E-01
RMM: 9 -0.160946211367E+04 0.12296E-01 -0.22270E-03 2566 0.257E-02 0.197E-01
RMM: 10 -0.160946192114E+04 0.19253E-03 -0.10280E-03 2481 0.207E-02 0.151E-01
RMM: 11 -0.160946166685E+04 0.25429E-03 -0.50921E-04 2450 0.151E-02 0.103E-01
RMM: 12 -0.160946156405E+04 0.10280E-03 -0.21619E-04 2372 0.943E-03 0.755E-02
RMM: 13 -0.160946141264E+04 0.15141E-03 -0.67020E-05 2128 0.537E-03 0.289E-02
RMM: 14 -0.160946140153E+04 0.11103E-04 -0.25473E-05 1575 0.292E-03 0.181E-02
RMM: 15 -0.160946139977E+04 0.17593E-05 -0.90420E-06 1371 0.184E-03
2393 T= 1449. E= -.14735614E+04 F= -.16094614E+04 E0= -.16094388E+04 EK= 0.53761E+02 SP= 0.82E+02 SK= 0.18E+00
Information: wavefunction orthogonal band 1206 0.9000
Information: wavefunction orthogonal band 1210 0.8697
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160978817993E+04 -0.32678E+00 -0.14842E+00 2423 0.849E-01 0.603E-01
RMM: 2 -0.160985361685E+04 -0.65437E-01 -0.42755E-01 2931 0.326E-01 0.103E+00
RMM: 3 -0.161006627982E+04 -0.21266E+00 -0.65463E-02 2578 0.143E-01 0.289E+00
RMM: 4 -0.160999570527E+04 0.70575E-01 -0.34502E-02 2509 0.106E-01 0.275E+00
RMM: 5 -0.160989218213E+04 0.10352E+00 -0.15491E-02 2498 0.724E-02 0.127E+00
RMM: 6 -0.160985060630E+04 0.41576E-01 -0.93429E-03 2553 0.538E-02 0.636E-01
RMM: 7 -0.160983473439E+04 0.15872E-01 -0.38102E-03 2472 0.371E-02 0.321E-01
RMM: 8 -0.160984394383E+04 -0.92094E-02 -0.31445E-03 2573 0.291E-02 0.487E-01
RMM: 9 -0.160983402052E+04 0.99233E-02 -0.20936E-03 2566 0.242E-02 0.222E-01
RMM: 10 -0.160983344165E+04 0.57887E-03 -0.11394E-03 2494 0.215E-02 0.166E-01
RMM: 11 -0.160983300709E+04 0.43456E-03 -0.53228E-04 2425 0.157E-02 0.975E-02
RMM: 12 -0.160983291688E+04 0.90207E-04 -0.18989E-04 2331 0.944E-03 0.683E-02
RMM: 13 -0.160983286135E+04 0.55531E-04 -0.65407E-05 2081 0.515E-03 0.353E-02
RMM: 14 -0.160983284996E+04 0.11389E-04 -0.24246E-05 1560 0.297E-03 0.183E-02
RMM: 15 -0.160983284884E+04 0.11202E-05 -0.92800E-06 1371 0.186E-03
2394 T= 1441. E= -.14735843E+04 F= -.16098328E+04 E0= -.16098122E+04 EK= 0.53447E+02 SP= 0.83E+02 SK= 0.16E+00
Information: wavefunction orthogonal band 1207 0.8870
Information: wavefunction orthogonal band 1208 0.8678
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160996128636E+04 -0.12844E+00 -0.14163E+00 2420 0.850E-01 0.641E-01
RMM: 2 -0.161004104939E+04 -0.79763E-01 -0.36994E-01 2892 0.317E-01 0.129E+00
RMM: 3 -0.161020692961E+04 -0.16588E+00 -0.63248E-02 2610 0.139E-01 0.293E+00
RMM: 4 -0.161004776045E+04 0.15917E+00 -0.25879E-02 2488 0.958E-02 0.106E+00
RMM: 5 -0.161004349615E+04 0.42643E-02 -0.10792E-02 2529 0.596E-02 0.114E+00
RMM: 6 -0.161000711041E+04 0.36386E-01 -0.48036E-03 2536 0.377E-02 0.627E-01
RMM: 7 -0.161000917866E+04 -0.20682E-02 -0.44859E-03 2597 0.350E-02 0.422E-01
RMM: 8 -0.161000494815E+04 0.42305E-02 -0.26350E-03 2558 0.262E-02 0.388E-01
RMM: 9 -0.161000147232E+04 0.34758E-02 -0.20489E-03 2587 0.254E-02 0.256E-01
RMM: 10 -0.161000084576E+04 0.62656E-03 -0.13814E-03 2548 0.225E-02 0.192E-01
RMM: 11 -0.161000031171E+04 0.53405E-03 -0.61316E-04 2458 0.166E-02 0.129E-01
RMM: 12 -0.161000008666E+04 0.22505E-03 -0.20776E-04 2324 0.984E-03 0.709E-02
RMM: 13 -0.161000001986E+04 0.66799E-04 -0.64716E-05 2148 0.537E-03 0.378E-02
RMM: 14 -0.161000000719E+04 0.12670E-04 -0.25110E-05 1589 0.303E-03 0.218E-02
RMM: 15 -0.161000000352E+04 0.36719E-05 -0.10707E-05 1372 0.202E-03
2395 T= 1428. E= -.14736074E+04 F= -.16100000E+04 E0= -.16099805E+04 EK= 0.52986E+02 SP= 0.83E+02 SK= 0.13E+00
Information: wavefunction orthogonal band 1209 0.8719
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160963643004E+04 0.36358E+00 -0.13659E+00 2420 0.843E-01 0.636E-01
RMM: 2 -0.160970446230E+04 -0.68032E-01 -0.32946E-01 2879 0.313E-01 0.116E+00
RMM: 3 -0.160995462626E+04 -0.25016E+00 -0.64250E-02 2606 0.139E-01 0.340E+00
RMM: 4 -0.160975472210E+04 0.19990E+00 -0.33150E-02 2472 0.107E-01 0.195E+00
RMM: 5 -0.160976923043E+04 -0.14508E-01 -0.16271E-02 2499 0.733E-02 0.167E+00
RMM: 6 -0.160968394431E+04 0.85286E-01 -0.87457E-03 2514 0.525E-02 0.568E-01
RMM: 7 -0.160967244704E+04 0.11497E-01 -0.37391E-03 2462 0.388E-02 0.341E-01
RMM: 8 -0.160967883528E+04 -0.63882E-02 -0.27413E-03 2558 0.281E-02 0.430E-01
RMM: 9 -0.160967459059E+04 0.42447E-02 -0.21591E-03 2591 0.232E-02 0.359E-01
RMM: 10 -0.160967168336E+04 0.29072E-02 -0.14146E-03 2543 0.226E-02 0.231E-01
RMM: 11 -0.160967129775E+04 0.38561E-03 -0.85435E-04 2505 0.189E-02 0.151E-01
RMM: 12 -0.160967107331E+04 0.22444E-03 -0.35128E-04 2414 0.129E-02 0.825E-02
RMM: 13 -0.160967097136E+04 0.10195E-03 -0.11580E-04 2306 0.687E-03 0.543E-02
RMM: 14 -0.160967090722E+04 0.64139E-04 -0.39407E-05 1759 0.394E-03 0.263E-02
RMM: 15 -0.160967089991E+04 0.73145E-05 -0.17205E-05 1439 0.256E-03
2396 T= 1405. E= -.14736123E+04 F= -.16096709E+04 E0= -.16096517E+04 EK= 0.52115E+02 SP= 0.84E+02 SK= 0.10E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160883432383E+04 0.83658E+00 -0.14212E+00 2421 0.855E-01 0.613E-01
RMM: 2 -0.160888325491E+04 -0.48931E-01 -0.33959E-01 2889 0.319E-01 0.892E-01
RMM: 3 -0.160922446233E+04 -0.34121E+00 -0.66636E-02 2589 0.143E-01 0.358E+00
RMM: 4 -0.160896361882E+04 0.26084E+00 -0.31113E-02 2476 0.104E-01 0.228E+00
RMM: 5 -0.160892656466E+04 0.37054E-01 -0.13866E-02 2504 0.691E-02 0.117E+00
RMM: 6 -0.160888226145E+04 0.44303E-01 -0.76283E-03 2565 0.472E-02 0.527E-01
RMM: 7 -0.160887301364E+04 0.92478E-02 -0.39747E-03 2486 0.372E-02 0.406E-01
RMM: 8 -0.160888132070E+04 -0.83071E-02 -0.35966E-03 2597 0.310E-02 0.502E-01
RMM: 9 -0.160887154436E+04 0.97763E-02 -0.24634E-03 2586 0.261E-02 0.273E-01
RMM: 10 -0.160887006790E+04 0.14765E-02 -0.12445E-03 2494 0.223E-02 0.192E-01
RMM: 11 -0.160886980391E+04 0.26399E-03 -0.75045E-04 2467 0.181E-02 0.124E-01
RMM: 12 -0.160886962201E+04 0.18190E-03 -0.29521E-04 2399 0.119E-02 0.651E-02
RMM: 13 -0.160886957864E+04 0.43370E-04 -0.85337E-05 2271 0.618E-03 0.444E-02
RMM: 14 -0.160886956159E+04 0.17051E-04 -0.31641E-05 1663 0.342E-03 0.283E-02
RMM: 15 -0.160886955541E+04 0.61729E-05 -0.12687E-05 1378 0.224E-03
2397 T= 1372. E= -.14735780E+04 F= -.16088696E+04 E0= -.16088500E+04 EK= 0.50903E+02 SP= 0.84E+02 SK= 0.65E-01
Information: wavefunction orthogonal band 1198 0.8893
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160804778683E+04 0.82177E+00 -0.14515E+00 2420 0.867E-01 0.611E-01
RMM: 2 -0.160818208301E+04 -0.13430E+00 -0.35304E-01 2878 0.322E-01 0.192E+00
RMM: 3 -0.160816185196E+04 0.20231E-01 -0.57785E-02 2643 0.134E-01 0.179E+00
RMM: 4 -0.160829941818E+04 -0.13757E+00 -0.41562E-02 2617 0.102E-01 0.186E+00
RMM: 5 -0.160821709174E+04 0.82326E-01 -0.20781E-02 2509 0.759E-02 0.256E+00
RMM: 6 -0.160808891700E+04 0.12817E+00 -0.14131E-02 2538 0.666E-02 0.598E-01
RMM: 7 -0.160808650330E+04 0.24137E-02 -0.61010E-03 2523 0.452E-02 0.368E-01
RMM: 8 -0.160809455484E+04 -0.80515E-02 -0.37215E-03 2533 0.330E-02 0.474E-01
RMM: 9 -0.160808611111E+04 0.84437E-02 -0.25541E-03 2539 0.268E-02 0.319E-01
RMM: 10 -0.160808379375E+04 0.23174E-02 -0.13824E-03 2505 0.228E-02 0.174E-01
RMM: 11 -0.160808363861E+04 0.15514E-03 -0.71131E-04 2454 0.173E-02 0.146E-01
RMM: 12 -0.160808330320E+04 0.33541E-03 -0.30139E-04 2405 0.117E-02 0.731E-02
RMM: 13 -0.160808322345E+04 0.79754E-04 -0.93024E-05 2277 0.644E-03 0.488E-02
RMM: 14 -0.160808319367E+04 0.29781E-04 -0.36431E-05 1696 0.380E-03 0.221E-02
RMM: 15 -0.160808319212E+04 0.15497E-05 -0.14379E-05 1385 0.240E-03
2398 T= 1343. E= -.14735363E+04 F= -.16080832E+04 E0= -.16080633E+04 EK= 0.49828E+02 SP= 0.85E+02 SK= 0.31E-01
Information: wavefunction orthogonal band 1200 0.8959
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160786499380E+04 0.21820E+00 -0.13742E+00 2420 0.836E-01 0.586E-01
RMM: 2 -0.160799906724E+04 -0.13407E+00 -0.35545E-01 2896 0.311E-01 0.192E+00
RMM: 3 -0.160797142313E+04 0.27644E-01 -0.55620E-02 2641 0.131E-01 0.172E+00
RMM: 4 -0.160805081805E+04 -0.79395E-01 -0.32533E-02 2572 0.957E-02 0.184E+00
RMM: 5 -0.160800448368E+04 0.46334E-01 -0.16088E-02 2492 0.690E-02 0.184E+00
RMM: 6 -0.160790736772E+04 0.97116E-01 -0.98872E-03 2522 0.557E-02 0.587E-01
RMM: 7 -0.160790610451E+04 0.12632E-02 -0.42722E-03 2493 0.390E-02 0.395E-01
RMM: 8 -0.160791290166E+04 -0.67972E-02 -0.39961E-03 2605 0.310E-02 0.553E-01
RMM: 9 -0.160790236583E+04 0.10536E-01 -0.24852E-03 2554 0.277E-02 0.243E-01
RMM: 10 -0.160790152932E+04 0.83651E-03 -0.11132E-03 2462 0.219E-02 0.154E-01
RMM: 11 -0.160790132710E+04 0.20222E-03 -0.56179E-04 2423 0.158E-02 0.108E-01
RMM: 12 -0.160790124396E+04 0.83141E-04 -0.22481E-04 2371 0.103E-02 0.576E-02
RMM: 13 -0.160790118457E+04 0.59388E-04 -0.73035E-05 2204 0.539E-03 0.308E-02
RMM: 14 -0.160790117271E+04 0.11857E-04 -0.27991E-05 1620 0.306E-03 0.243E-02
RMM: 15 -0.160790116455E+04 0.81598E-05 -0.99344E-06 1370 0.198E-03
2399 T= 1334. E= -.14735134E+04 F= -.16079012E+04 E0= -.16078807E+04 EK= 0.49473E+02 SP= 0.85E+02 SK= 0.75E-02
Information: wavefunction orthogonal band 1210 0.8913
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160850331357E+04 -0.60214E+00 -0.12398E+00 2420 0.787E-01 0.557E-01
RMM: 2 -0.160861291459E+04 -0.10960E+00 -0.33122E-01 2907 0.297E-01 0.182E+00
RMM: 3 -0.160862150765E+04 -0.85931E-02 -0.51933E-02 2606 0.128E-01 0.176E+00
RMM: 4 -0.160894913127E+04 -0.32762E+00 -0.38902E-02 2583 0.989E-02 0.379E+00
RMM: 5 -0.160857150460E+04 0.37763E+00 -0.21636E-02 2507 0.813E-02 0.896E-01
RMM: 6 -0.160854803028E+04 0.23474E-01 -0.91163E-03 2528 0.545E-02 0.529E-01
RMM: 7 -0.160853993886E+04 0.80914E-02 -0.41984E-03 2529 0.357E-02 0.344E-01
RMM: 8 -0.160854983616E+04 -0.98973E-02 -0.32213E-03 2553 0.295E-02 0.537E-01
RMM: 9 -0.160853814480E+04 0.11691E-01 -0.18022E-03 2523 0.233E-02 0.213E-01
RMM: 10 -0.160853749580E+04 0.64900E-03 -0.94548E-04 2475 0.197E-02 0.152E-01
RMM: 11 -0.160853744164E+04 0.54160E-04 -0.50295E-04 2439 0.151E-02 0.121E-01
RMM: 12 -0.160853738669E+04 0.54948E-04 -0.23257E-04 2377 0.101E-02 0.925E-02
RMM: 13 -0.160853724457E+04 0.14212E-03 -0.82055E-05 2263 0.615E-03 0.279E-02
RMM: 14 -0.160853724286E+04 0.17058E-05 -0.30481E-05 1632 0.321E-03
2400 T= 1348. E= -.14735421E+04 F= -.16085372E+04 E0= -.16085141E+04 EK= 0.50020E+02 SP= 0.85E+02 SK= 0.14E-05
Information: wavefunction orthogonal band 1207 0.8992
Information: wavefunction orthogonal band 1208 0.8963
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160959790103E+04 -0.10607E+01 -0.11660E+00 2420 0.768E-01 0.579E-01
RMM: 2 -0.160968547172E+04 -0.87571E-01 -0.30840E-01 2899 0.288E-01 0.152E+00
RMM: 3 -0.160973937683E+04 -0.53905E-01 -0.49215E-02 2615 0.124E-01 0.207E+00
RMM: 4 -0.160981602856E+04 -0.76652E-01 -0.36127E-02 2614 0.951E-02 0.171E+00
RMM: 5 -0.160973033796E+04 0.85691E-01 -0.16750E-02 2498 0.689E-02 0.222E+00
RMM: 6 -0.160963422121E+04 0.96117E-01 -0.10668E-02 2533 0.575E-02 0.528E-01
RMM: 7 -0.160963119184E+04 0.30294E-02 -0.46935E-03 2518 0.400E-02 0.314E-01
RMM: 8 -0.160963547764E+04 -0.42858E-02 -0.25255E-03 2503 0.281E-02 0.397E-01
RMM: 9 -0.160963209343E+04 0.33842E-02 -0.18281E-03 2540 0.229E-02 0.284E-01
RMM: 10 -0.160962952614E+04 0.25673E-02 -0.10995E-03 2506 0.203E-02 0.154E-01
RMM: 11 -0.160962942137E+04 0.10476E-03 -0.52950E-04 2458 0.151E-02 0.165E-01
RMM: 12 -0.160962916093E+04 0.26044E-03 -0.23805E-04 2369 0.106E-02 0.659E-02
RMM: 13 -0.160962911344E+04 0.47488E-04 -0.81857E-05 2249 0.602E-03 0.300E-02
RMM: 14 -0.160962910653E+04 0.69097E-05 -0.27899E-05 1607 0.321E-03
2401 T= 1378. E= -.14735892E+04 F= -.16096291E+04 E0= -.16096015E+04 EK= 0.51131E+02 SP= 0.85E+02 SK= 0.59E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161059011767E+04 -0.96100E+00 -0.12330E+00 2420 0.783E-01 0.604E-01
RMM: 2 -0.161062641862E+04 -0.36301E-01 -0.31501E-01 2896 0.298E-01 0.447E-01
RMM: 3 -0.161130314073E+04 -0.67672E+00 -0.83978E-02 2621 0.146E-01 0.414E+00
RMM: 4 -0.161076741367E+04 0.53573E+00 -0.39737E-02 2456 0.114E-01 0.238E+00
RMM: 5 -0.161084874506E+04 -0.81331E-01 -0.31501E-02 2553 0.939E-02 0.276E+00
RMM: 6 -0.161063619412E+04 0.21255E+00 -0.14042E-02 2495 0.657E-02 0.876E-01
RMM: 7 -0.161062835147E+04 0.78427E-02 -0.72377E-03 2518 0.503E-02 0.404E-01
RMM: 8 -0.161063347789E+04 -0.51264E-02 -0.43358E-03 2530 0.337E-02 0.583E-01
RMM: 9 -0.161062310878E+04 0.10369E-01 -0.18369E-03 2468 0.259E-02 0.182E-01
RMM: 10 -0.161062313428E+04 -0.25493E-04 -0.97530E-04 2466 0.195E-02 0.167E-01
RMM: 11 -0.161062291301E+04 0.22127E-03 -0.63047E-04 2490 0.160E-02 0.129E-01
RMM: 12 -0.161062278672E+04 0.12629E-03 -0.29793E-04 2436 0.110E-02 0.885E-02
RMM: 13 -0.161062262822E+04 0.15850E-03 -0.12500E-04 2334 0.696E-03 0.482E-02
RMM: 14 -0.161062259918E+04 0.29038E-04 -0.43482E-05 1741 0.403E-03 0.229E-02
RMM: 15 -0.161062259898E+04 0.20330E-06 -0.15071E-05 1407 0.240E-03
2402 T= 1409. E= -.14736145E+04 F= -.16106226E+04 E0= -.16105915E+04 EK= 0.52269E+02 SP= 0.85E+02 SK= 0.18E-01
Information: wavefunction orthogonal band 1204 0.8894
Information: wavefunction orthogonal band 1210 0.8494
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161116724191E+04 -0.54464E+00 -0.13308E+00 2420 0.810E-01 0.570E-01
RMM: 2 -0.161121784329E+04 -0.50601E-01 -0.32417E-01 2870 0.311E-01 0.862E-01
RMM: 3 -0.161155389847E+04 -0.33606E+00 -0.66695E-02 2584 0.142E-01 0.373E+00
RMM: 4 -0.161139944847E+04 0.15445E+00 -0.42794E-02 2578 0.106E-01 0.179E+00
RMM: 5 -0.161141087253E+04 -0.11424E-01 -0.24792E-02 2517 0.836E-02 0.309E+00
RMM: 6 -0.161120848156E+04 0.20239E+00 -0.17783E-02 2543 0.739E-02 0.711E-01
RMM: 7 -0.161120403808E+04 0.44435E-02 -0.65924E-03 2501 0.486E-02 0.324E-01
RMM: 8 -0.161121884161E+04 -0.14804E-01 -0.51132E-03 2568 0.343E-02 0.668E-01
RMM: 9 -0.161120109962E+04 0.17742E-01 -0.24232E-03 2510 0.282E-02 0.196E-01
RMM: 10 -0.161120106935E+04 0.30267E-04 -0.12275E-03 2480 0.222E-02 0.179E-01
RMM: 11 -0.161120096358E+04 0.10576E-03 -0.64478E-04 2440 0.172E-02 0.130E-01
RMM: 12 -0.161120085631E+04 0.10728E-03 -0.34178E-04 2469 0.113E-02 0.100E-01
RMM: 13 -0.161120065014E+04 0.20617E-03 -0.11476E-04 2302 0.711E-03 0.393E-02
RMM: 14 -0.161120064153E+04 0.86066E-05 -0.46796E-05 1785 0.384E-03
2403 T= 1432. E= -.14736073E+04 F= -.16112006E+04 E0= -.16111696E+04 EK= 0.53107E+02 SP= 0.84E+02 SK= 0.32E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161142520828E+04 -0.22456E+00 -0.13521E+00 2420 0.812E-01 0.560E-01
RMM: 2 -0.161154848229E+04 -0.12327E+00 -0.34581E-01 2874 0.315E-01 0.171E+00
RMM: 3 -0.161152159847E+04 0.26884E-01 -0.56495E-02 2608 0.133E-01 0.154E+00
RMM: 4 -0.161200843918E+04 -0.48684E+00 -0.43189E-02 2562 0.109E-01 0.442E+00
RMM: 5 -0.161148054678E+04 0.52789E+00 -0.20590E-02 2467 0.838E-02 0.103E+00
RMM: 6 -0.161147583834E+04 0.47084E-02 -0.10900E-02 2510 0.611E-02 0.607E-01
RMM: 7 -0.161146434261E+04 0.11496E-01 -0.43317E-03 2504 0.370E-02 0.365E-01
RMM: 8 -0.161146330061E+04 0.10420E-02 -0.23252E-03 2473 0.288E-02 0.305E-01
RMM: 9 -0.161146844439E+04 -0.51438E-02 -0.23452E-03 2618 0.249E-02 0.351E-01
RMM: 10 -0.161146166188E+04 0.67825E-02 -0.13420E-03 2572 0.189E-02 0.190E-01
RMM: 11 -0.161146139914E+04 0.26273E-03 -0.71868E-04 2503 0.164E-02 0.147E-01
RMM: 12 -0.161146105752E+04 0.34163E-03 -0.29723E-04 2438 0.112E-02 0.661E-02
RMM: 13 -0.161146095115E+04 0.10636E-03 -0.91603E-05 2250 0.609E-03 0.460E-02
RMM: 14 -0.161146091794E+04 0.33210E-04 -0.29294E-05 1642 0.356E-03 0.209E-02
RMM: 15 -0.161146091185E+04 0.60903E-05 -0.10673E-05 1373 0.205E-03
2404 T= 1447. E= -.14735914E+04 F= -.16114609E+04 E0= -.16114330E+04 EK= 0.53699E+02 SP= 0.84E+02 SK= 0.45E-01
Information: wavefunction orthogonal band 1208 0.8964
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161158081929E+04 -0.11990E+00 -0.13175E+00 2420 0.785E-01 0.523E-01
RMM: 2 -0.161168145879E+04 -0.10064E+00 -0.38750E-01 2915 0.312E-01 0.155E+00
RMM: 3 -0.161167732422E+04 0.41346E-02 -0.50393E-02 2664 0.126E-01 0.158E+00
RMM: 4 -0.161170407618E+04 -0.26752E-01 -0.25112E-02 2555 0.865E-02 0.140E+00
RMM: 5 -0.161170987808E+04 -0.58019E-02 -0.12985E-02 2492 0.617E-02 0.170E+00
RMM: 6 -0.161162977507E+04 0.80103E-01 -0.79957E-03 2513 0.505E-02 0.563E-01
RMM: 7 -0.161162369588E+04 0.60792E-02 -0.33003E-03 2470 0.358E-02 0.326E-01
RMM: 8 -0.161163129995E+04 -0.76041E-02 -0.32345E-03 2596 0.274E-02 0.515E-01
RMM: 9 -0.161162222242E+04 0.90775E-02 -0.23603E-03 2605 0.255E-02 0.245E-01
RMM: 10 -0.161162107142E+04 0.11510E-02 -0.95869E-04 2477 0.200E-02 0.135E-01
RMM: 11 -0.161162106691E+04 0.45079E-05 -0.43064E-04 2431 0.140E-02 0.970E-02
RMM: 12 -0.161162096290E+04 0.10402E-03 -0.20464E-04 2372 0.875E-03 0.687E-02
RMM: 13 -0.161162079788E+04 0.16502E-03 -0.61213E-05 2089 0.521E-03 0.265E-02
RMM: 14 -0.161162079175E+04 0.61257E-05 -0.21330E-05 1522 0.282E-03
2405 T= 1462. E= -.14735935E+04 F= -.16116208E+04 E0= -.16115967E+04 EK= 0.54222E+02 SP= 0.84E+02 SK= 0.57E-01
Information: wavefunction orthogonal band 1210 0.8847
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161162879098E+04 -0.79931E-02 -0.12771E+00 2423 0.763E-01 0.542E-01
RMM: 2 -0.161182350432E+04 -0.19471E+00 -0.39989E-01 2927 0.308E-01 0.254E+00
RMM: 3 -0.161169194605E+04 0.13156E+00 -0.52156E-02 2598 0.130E-01 0.102E+00
RMM: 4 -0.161206164101E+04 -0.36969E+00 -0.37765E-02 2562 0.984E-02 0.334E+00
RMM: 5 -0.161167834360E+04 0.38330E+00 -0.16677E-02 2488 0.739E-02 0.660E-01
RMM: 6 -0.161167716004E+04 0.11836E-02 -0.88006E-03 2562 0.513E-02 0.483E-01
RMM: 7 -0.161167312837E+04 0.40317E-02 -0.35245E-03 2486 0.329E-02 0.379E-01
RMM: 8 -0.161167926706E+04 -0.61387E-02 -0.28935E-03 2571 0.278E-02 0.432E-01
RMM: 9 -0.161167081215E+04 0.84549E-02 -0.18268E-03 2562 0.219E-02 0.241E-01
RMM: 10 -0.161166938600E+04 0.14261E-02 -0.80322E-04 2477 0.180E-02 0.128E-01
RMM: 11 -0.161166934013E+04 0.45875E-04 -0.38931E-04 2429 0.129E-02 0.123E-01
RMM: 12 -0.161166919205E+04 0.14807E-03 -0.15098E-04 2304 0.856E-03 0.551E-02
RMM: 13 -0.161166916837E+04 0.23685E-04 -0.53119E-05 1906 0.461E-03 0.334E-02
RMM: 14 -0.161166915567E+04 0.12703E-04 -0.20551E-05 1501 0.278E-03 0.173E-02
RMM: 15 -0.161166915343E+04 0.22309E-05 -0.79008E-06 1344 0.170E-03
2406 T= 1474. E= -.14736011E+04 F= -.16116692E+04 E0= -.16116500E+04 EK= 0.54666E+02 SP= 0.83E+02 SK= 0.66E-01
Information: wavefunction orthogonal band 1206 0.8928
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161143427915E+04 0.23488E+00 -0.12924E+00 2420 0.767E-01 0.543E-01
RMM: 2 -0.161148424919E+04 -0.49970E-01 -0.39156E-01 2928 0.306E-01 0.814E-01
RMM: 3 -0.161172347571E+04 -0.23923E+00 -0.59746E-02 2558 0.137E-01 0.303E+00
RMM: 4 -0.161169131964E+04 0.32156E-01 -0.32749E-02 2536 0.986E-02 0.284E+00
RMM: 5 -0.161153071428E+04 0.16061E+00 -0.14107E-02 2506 0.692E-02 0.125E+00
RMM: 6 -0.161148409140E+04 0.46623E-01 -0.83652E-03 2551 0.498E-02 0.508E-01
RMM: 7 -0.161147581116E+04 0.82802E-02 -0.36095E-03 2471 0.367E-02 0.317E-01
RMM: 8 -0.161147858906E+04 -0.27779E-02 -0.19576E-03 2508 0.254E-02 0.333E-01
RMM: 9 -0.161147762475E+04 0.96431E-03 -0.15805E-03 2570 0.206E-02 0.287E-01
RMM: 10 -0.161147492992E+04 0.26948E-02 -0.99554E-04 2547 0.180E-02 0.183E-01
RMM: 11 -0.161147508701E+04 -0.15710E-03 -0.70770E-04 2542 0.164E-02 0.167E-01
RMM: 12 -0.161147455600E+04 0.53101E-03 -0.32647E-04 2452 0.119E-02 0.738E-02
RMM: 13 -0.161147445593E+04 0.10007E-03 -0.98283E-05 2271 0.641E-03 0.381E-02
RMM: 14 -0.161147443646E+04 0.19471E-04 -0.31984E-05 1649 0.347E-03 0.188E-02
RMM: 15 -0.161147443397E+04 0.24936E-05 -0.11475E-05 1375 0.209E-03
2407 T= 1480. E= -.14736042E+04 F= -.16114744E+04 E0= -.16114619E+04 EK= 0.54898E+02 SP= 0.83E+02 SK= 0.72E-01
Information: wavefunction orthogonal band 1200 0.8965
Information: wavefunction orthogonal band 1209 0.8613
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161094175179E+04 0.53268E+00 -0.12759E+00 2423 0.770E-01 0.557E-01
RMM: 2 -0.161101845442E+04 -0.76703E-01 -0.36796E-01 2909 0.306E-01 0.118E+00
RMM: 3 -0.161113685443E+04 -0.11840E+00 -0.55484E-02 2628 0.130E-01 0.253E+00
RMM: 4 -0.161123346321E+04 -0.96609E-01 -0.45669E-02 2606 0.102E-01 0.196E+00
RMM: 5 -0.161116304014E+04 0.70423E-01 -0.26926E-02 2528 0.844E-02 0.308E+00
RMM: 6 -0.161098536791E+04 0.17767E+00 -0.15782E-02 2522 0.721E-02 0.493E-01
RMM: 7 -0.161098222771E+04 0.31402E-02 -0.78172E-03 2572 0.466E-02 0.318E-01
RMM: 8 -0.161099065499E+04 -0.84273E-02 -0.34469E-03 2519 0.310E-02 0.469E-01
RMM: 9 -0.161098141601E+04 0.92390E-02 -0.18406E-03 2494 0.240E-02 0.235E-01
RMM: 10 -0.161098027434E+04 0.11417E-02 -0.10291E-03 2475 0.205E-02 0.204E-01
RMM: 11 -0.161098007830E+04 0.19605E-03 -0.60986E-04 2474 0.162E-02 0.139E-01
RMM: 12 -0.161097989435E+04 0.18395E-03 -0.26331E-04 2373 0.110E-02 0.794E-02
RMM: 13 -0.161097980704E+04 0.87307E-04 -0.89811E-05 2257 0.640E-03 0.400E-02
RMM: 14 -0.161097979503E+04 0.12006E-04 -0.32926E-05 1659 0.351E-03 0.249E-02
RMM: 15 -0.161097979107E+04 0.39678E-05 -0.14324E-05 1391 0.233E-03
2408 T= 1479. E= -.14735938E+04 F= -.16109798E+04 E0= -.16109730E+04 EK= 0.54862E+02 SP= 0.82E+02 SK= 0.79E-01
Information: wavefunction orthogonal band 1210 0.8947
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161030556591E+04 0.67423E+00 -0.12972E+00 2422 0.779E-01 0.569E-01
RMM: 2 -0.161035693273E+04 -0.51367E-01 -0.37812E-01 2920 0.308E-01 0.842E-01
RMM: 3 -0.161063674583E+04 -0.27981E+00 -0.58754E-02 2627 0.134E-01 0.346E+00
RMM: 4 -0.161040986548E+04 0.22688E+00 -0.27624E-02 2497 0.963E-02 0.163E+00
RMM: 5 -0.161038844303E+04 0.21422E-01 -0.11821E-02 2528 0.622E-02 0.113E+00
RMM: 6 -0.161036832518E+04 0.20118E-01 -0.86876E-03 2594 0.456E-02 0.630E-01
RMM: 7 -0.161034687473E+04 0.21450E-01 -0.35523E-03 2480 0.340E-02 0.314E-01
RMM: 8 -0.161034685697E+04 0.17753E-04 -0.18593E-03 2493 0.262E-02 0.273E-01
RMM: 9 -0.161035137938E+04 -0.45224E-02 -0.21275E-03 2645 0.231E-02 0.367E-01
RMM: 10 -0.161034633712E+04 0.50423E-02 -0.16004E-03 2637 0.210E-02 0.231E-01
RMM: 11 -0.161034542320E+04 0.91393E-03 -0.86948E-04 2538 0.178E-02 0.176E-01
RMM: 12 -0.161034496832E+04 0.45487E-03 -0.38085E-04 2439 0.126E-02 0.825E-02
RMM: 13 -0.161034483964E+04 0.12868E-03 -0.10315E-04 2292 0.699E-03 0.283E-02
RMM: 14 -0.161034483171E+04 0.79266E-05 -0.26933E-05 1613 0.325E-03
2409 T= 1475. E= -.14735761E+04 F= -.16103448E+04 E0= -.16103401E+04 EK= 0.54712E+02 SP= 0.82E+02 SK= 0.86E-01
Information: wavefunction orthogonal band 1208 0.8911
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160980869749E+04 0.53614E+00 -0.13285E+00 2421 0.796E-01 0.562E-01
RMM: 2 -0.160990951755E+04 -0.10082E+00 -0.39074E-01 2911 0.314E-01 0.162E+00
RMM: 3 -0.160993576738E+04 -0.26250E-01 -0.54961E-02 2604 0.132E-01 0.187E+00
RMM: 4 -0.161052826546E+04 -0.59250E+00 -0.50448E-02 2562 0.111E-01 0.488E+00
RMM: 5 -0.160986225302E+04 0.66601E+00 -0.28070E-02 2514 0.945E-02 0.704E-01
RMM: 6 -0.160986457453E+04 -0.23215E-02 -0.99733E-03 2534 0.590E-02 0.543E-01
RMM: 7 -0.160985230636E+04 0.12268E-01 -0.43529E-03 2490 0.369E-02 0.436E-01
RMM: 8 -0.160985552554E+04 -0.32192E-02 -0.25637E-03 2496 0.296E-02 0.411E-01
RMM: 9 -0.160985232531E+04 0.32002E-02 -0.18759E-03 2566 0.222E-02 0.312E-01
RMM: 10 -0.160984920305E+04 0.31223E-02 -0.96912E-04 2489 0.194E-02 0.145E-01
RMM: 11 -0.160984917615E+04 0.26905E-04 -0.48740E-04 2441 0.148E-02 0.926E-02
RMM: 12 -0.160984921992E+04 -0.43771E-04 -0.22569E-04 2389 0.970E-03 0.848E-02
RMM: 13 -0.160984899262E+04 0.22730E-03 -0.86464E-05 2277 0.563E-03 0.355E-02
RMM: 14 -0.160984896679E+04 0.25823E-04 -0.26678E-05 1612 0.324E-03 0.210E-02
RMM: 15 -0.160984896422E+04 0.25702E-05 -0.10106E-05 1366 0.196E-03
2410 T= 1475. E= -.14735561E+04 F= -.16098490E+04 E0= -.16098405E+04 EK= 0.54725E+02 SP= 0.81E+02 SK= 0.94E-01
Information: wavefunction orthogonal band 1205 0.8955
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160970327006E+04 0.14570E+00 -0.13371E+00 2420 0.804E-01 0.570E-01
RMM: 2 -0.160980303024E+04 -0.99760E-01 -0.38276E-01 2916 0.314E-01 0.155E+00
RMM: 3 -0.160985275206E+04 -0.49722E-01 -0.54738E-02 2609 0.132E-01 0.213E+00
RMM: 4 -0.161016429210E+04 -0.31154E+00 -0.49195E-02 2641 0.102E-01 0.286E+00
RMM: 5 -0.160984485356E+04 0.31944E+00 -0.27936E-02 2535 0.878E-02 0.235E+00
RMM: 6 -0.160975083317E+04 0.94020E-01 -0.16764E-02 2551 0.718E-02 0.613E-01
RMM: 7 -0.160974733395E+04 0.34992E-02 -0.59932E-03 2554 0.426E-02 0.345E-01
RMM: 8 -0.160975846494E+04 -0.11131E-01 -0.51394E-03 2598 0.338E-02 0.619E-01
RMM: 9 -0.160974328925E+04 0.15176E-01 -0.24457E-03 2507 0.288E-02 0.213E-01
RMM: 10 -0.160974325298E+04 0.36268E-04 -0.12068E-03 2485 0.220E-02 0.176E-01
RMM: 11 -0.160974333468E+04 -0.81695E-04 -0.61142E-04 2454 0.163E-02 0.141E-01
RMM: 12 -0.160974287783E+04 0.45685E-03 -0.31615E-04 2432 0.112E-02 0.809E-02
RMM: 13 -0.160974275397E+04 0.12386E-03 -0.97399E-05 2295 0.660E-03 0.303E-02
RMM: 14 -0.160974274269E+04 0.11276E-04 -0.34049E-05 1660 0.329E-03 0.252E-02
RMM: 15 -0.160974273751E+04 0.51829E-05 -0.12270E-05 1384 0.211E-03
2411 T= 1486. E= -.14735556E+04 F= -.16097427E+04 E0= -.16097259E+04 EK= 0.55132E+02 SP= 0.81E+02 SK= 0.10E+00
Information: wavefunction orthogonal band 1210 0.8853
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161007276420E+04 -0.33002E+00 -0.13735E+00 2420 0.821E-01 0.569E-01
RMM: 2 -0.161013490453E+04 -0.62140E-01 -0.38262E-01 2920 0.314E-01 0.111E+00
RMM: 3 -0.161031037853E+04 -0.17547E+00 -0.57728E-02 2580 0.136E-01 0.277E+00
RMM: 4 -0.161058084819E+04 -0.27047E+00 -0.45707E-02 2574 0.109E-01 0.423E+00
RMM: 5 -0.161017977933E+04 0.40107E+00 -0.24618E-02 2507 0.884E-02 0.114E+00
RMM: 6 -0.161012106815E+04 0.58711E-01 -0.10339E-02 2512 0.591E-02 0.517E-01
RMM: 7 -0.161011954059E+04 0.15276E-02 -0.57507E-03 2535 0.411E-02 0.439E-01
RMM: 8 -0.161012418242E+04 -0.46418E-02 -0.40075E-03 2555 0.326E-02 0.584E-01
RMM: 9 -0.161011313020E+04 0.11052E-01 -0.19157E-03 2495 0.255E-02 0.195E-01
RMM: 10 -0.161011315668E+04 -0.26485E-04 -0.10792E-03 2485 0.206E-02 0.208E-01
RMM: 11 -0.161011298167E+04 0.17501E-03 -0.69582E-04 2496 0.170E-02 0.172E-01
RMM: 12 -0.161011261012E+04 0.37155E-03 -0.34934E-04 2437 0.125E-02 0.748E-02
RMM: 13 -0.161011253646E+04 0.73651E-04 -0.10282E-04 2299 0.678E-03 0.388E-02
RMM: 14 -0.161011252486E+04 0.11603E-04 -0.41023E-05 1733 0.367E-03 0.259E-02
RMM: 15 -0.161011252131E+04 0.35480E-05 -0.13653E-05 1384 0.233E-03
2412 T= 1510. E= -.14735707E+04 F= -.16101125E+04 E0= -.16100878E+04 EK= 0.56019E+02 SP= 0.80E+02 SK= 0.10E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161084277360E+04 -0.73025E+00 -0.15219E+00 2421 0.856E-01 0.664E-01
RMM: 2 -0.161092111999E+04 -0.78346E-01 -0.44490E-01 2937 0.328E-01 0.120E+00
RMM: 3 -0.161120208463E+04 -0.28096E+00 -0.66021E-02 2607 0.144E-01 0.368E+00
RMM: 4 -0.161104651730E+04 0.15557E+00 -0.48742E-02 2520 0.119E-01 0.209E+00
RMM: 5 -0.161095493587E+04 0.91581E-01 -0.18714E-02 2478 0.818E-02 0.132E+00
RMM: 6 -0.161090933497E+04 0.45601E-01 -0.80945E-03 2507 0.488E-02 0.104E+00
RMM: 7 -0.161089209895E+04 0.17236E-01 -0.58480E-03 2545 0.431E-02 0.357E-01
RMM: 8 -0.161090185009E+04 -0.97511E-02 -0.40279E-03 2579 0.320E-02 0.590E-01
RMM: 9 -0.161088940776E+04 0.12442E-01 -0.22486E-03 2526 0.268E-02 0.225E-01
RMM: 10 -0.161088904482E+04 0.36293E-03 -0.11942E-03 2504 0.212E-02 0.214E-01
RMM: 11 -0.161088882071E+04 0.22411E-03 -0.77584E-04 2509 0.175E-02 0.176E-01
RMM: 12 -0.161088847770E+04 0.34301E-03 -0.37807E-04 2441 0.130E-02 0.809E-02
RMM: 13 -0.161088836761E+04 0.11009E-03 -0.11978E-04 2306 0.748E-03 0.406E-02
RMM: 14 -0.161088835274E+04 0.14876E-04 -0.43471E-05 1753 0.393E-03 0.241E-02
RMM: 15 -0.161088834703E+04 0.57107E-05 -0.15525E-05 1418 0.244E-03
2413 T= 1545. E= -.14735865E+04 F= -.16108883E+04 E0= -.16108606E+04 EK= 0.57312E+02 SP= 0.80E+02 SK= 0.92E-01
Information: wavefunction orthogonal band 1207 0.8980
Information: wavefunction orthogonal band 1209 0.8837
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161183351137E+04 -0.94516E+00 -0.15753E+00 2421 0.873E-01 0.708E-01
RMM: 2 -0.161192867199E+04 -0.95161E-01 -0.46779E-01 2936 0.334E-01 0.140E+00
RMM: 3 -0.161214468246E+04 -0.21601E+00 -0.68267E-02 2580 0.147E-01 0.328E+00
RMM: 4 -0.161260610035E+04 -0.46142E+00 -0.59746E-02 2516 0.130E-01 0.531E+00
RMM: 5 -0.161191427862E+04 0.69182E+00 -0.30865E-02 2493 0.103E-01 0.103E+00
RMM: 6 -0.161189493815E+04 0.19340E-01 -0.11326E-02 2484 0.685E-02 0.559E-01
RMM: 7 -0.161189110271E+04 0.38354E-02 -0.69197E-03 2589 0.418E-02 0.510E-01
RMM: 8 -0.161189113557E+04 -0.32854E-04 -0.36165E-03 2497 0.339E-02 0.489E-01
RMM: 9 -0.161188451730E+04 0.66183E-02 -0.20348E-03 2536 0.232E-02 0.264E-01
RMM: 10 -0.161188286712E+04 0.16502E-02 -0.14674E-03 2539 0.222E-02 0.215E-01
RMM: 11 -0.161188233922E+04 0.52790E-03 -0.81900E-04 2504 0.177E-02 0.186E-01
RMM: 12 -0.161188194149E+04 0.39773E-03 -0.38024E-04 2451 0.130E-02 0.103E-01
RMM: 13 -0.161188177521E+04 0.16628E-03 -0.13258E-04 2309 0.780E-03 0.514E-02
RMM: 14 -0.161188174116E+04 0.34047E-04 -0.47669E-05 1852 0.436E-03 0.275E-02
RMM: 15 -0.161188173509E+04 0.60683E-05 -0.19328E-05 1494 0.269E-03
2414 T= 1584. E= -.14736167E+04 F= -.16118817E+04 E0= -.16118567E+04 EK= 0.58778E+02 SP= 0.79E+02 SK= 0.72E-01
Information: wavefunction orthogonal band 1210 0.8982
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161264824524E+04 -0.76650E+00 -0.16439E+00 2423 0.891E-01 0.699E-01
RMM: 2 -0.161278019310E+04 -0.13195E+00 -0.49008E-01 2938 0.342E-01 0.195E+00
RMM: 3 -0.161284711212E+04 -0.66919E-01 -0.67500E-02 2591 0.147E-01 0.254E+00
RMM: 4 -0.161294491094E+04 -0.97799E-01 -0.48214E-02 2497 0.122E-01 0.368E+00
RMM: 5 -0.161283109816E+04 0.11381E+00 -0.26915E-02 2511 0.937E-02 0.155E+00
RMM: 6 -0.161271244457E+04 0.11865E+00 -0.10140E-02 2499 0.602E-02 0.623E-01
RMM: 7 -0.161270102438E+04 0.11420E-01 -0.56353E-03 2516 0.440E-02 0.361E-01
RMM: 8 -0.161270689707E+04 -0.58727E-02 -0.30265E-03 2526 0.307E-02 0.428E-01
RMM: 9 -0.161270225780E+04 0.46393E-02 -0.23423E-03 2568 0.250E-02 0.332E-01
RMM: 10 -0.161269951397E+04 0.27438E-02 -0.13851E-03 2509 0.233E-02 0.193E-01
RMM: 11 -0.161269930787E+04 0.20610E-03 -0.70331E-04 2465 0.175E-02 0.145E-01
RMM: 12 -0.161269905374E+04 0.25413E-03 -0.27596E-04 2390 0.114E-02 0.683E-02
RMM: 13 -0.161269899281E+04 0.60938E-04 -0.96843E-05 2278 0.639E-03 0.471E-02
RMM: 14 -0.161269897483E+04 0.17971E-04 -0.37120E-05 1699 0.373E-03 0.290E-02
RMM: 15 -0.161269896685E+04 0.79833E-05 -0.15611E-05 1411 0.248E-03
2415 T= 1617. E= -.14736452E+04 F= -.16126990E+04 E0= -.16126826E+04 EK= 0.59998E+02 SP= 0.79E+02 SK= 0.45E-01
Information: wavefunction orthogonal band 1206 0.8976
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161286197875E+04 -0.16300E+00 -0.17085E+00 2420 0.916E-01 0.686E-01
RMM: 2 -0.161291107295E+04 -0.49094E-01 -0.48992E-01 2931 0.348E-01 0.441E-01
RMM: 3 -0.161387089454E+04 -0.95982E+00 -0.10482E-01 2563 0.177E-01 0.607E+00
RMM: 4 -0.161301251508E+04 0.85838E+00 -0.45106E-02 2461 0.126E-01 0.148E+00
RMM: 5 -0.161305760389E+04 -0.45089E-01 -0.25311E-02 2595 0.846E-02 0.215E+00
RMM: 6 -0.161292788239E+04 0.12972E+00 -0.13029E-02 2499 0.631E-02 0.956E-01
RMM: 7 -0.161291779647E+04 0.10086E-01 -0.67108E-03 2507 0.487E-02 0.419E-01
RMM: 8 -0.161292541459E+04 -0.76181E-02 -0.42130E-03 2545 0.344E-02 0.568E-01
RMM: 9 -0.161291550222E+04 0.99124E-02 -0.22804E-03 2511 0.270E-02 0.308E-01
RMM: 10 -0.161291421098E+04 0.12912E-02 -0.12406E-03 2489 0.222E-02 0.216E-01
RMM: 11 -0.161291448292E+04 -0.27194E-03 -0.10333E-03 2528 0.202E-02 0.211E-01
RMM: 12 -0.161291391019E+04 0.57272E-03 -0.58525E-04 2495 0.157E-02 0.102E-01
RMM: 13 -0.161291378770E+04 0.12249E-03 -0.18284E-04 2348 0.905E-03 0.610E-02
RMM: 14 -0.161291375466E+04 0.33044E-04 -0.68415E-05 2151 0.531E-03 0.393E-02
RMM: 15 -0.161291375349E+04 0.11670E-05 -0.30827E-05 1640 0.325E-03
2416 T= 1631. E= -.14736622E+04 F= -.16129138E+04 E0= -.16129114E+04 EK= 0.60518E+02 SP= 0.79E+02 SK= 0.21E-01
Information: wavefunction orthogonal band 1202 0.8963
Information: wavefunction orthogonal band 1209 0.8556
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161222727033E+04 0.68648E+00 -0.17260E+00 2420 0.931E-01 0.744E-01
RMM: 2 -0.161228961867E+04 -0.62348E-01 -0.47257E-01 2917 0.354E-01 0.718E-01
RMM: 3 -0.161307356742E+04 -0.78395E+00 -0.10982E-01 2558 0.177E-01 0.515E+00
RMM: 4 -0.161262095230E+04 0.45262E+00 -0.63495E-02 2469 0.143E-01 0.256E+00
RMM: 5 -0.161256845326E+04 0.52499E-01 -0.39388E-02 2553 0.107E-01 0.397E+00
RMM: 6 -0.161228099933E+04 0.28745E+00 -0.23684E-02 2514 0.879E-02 0.547E-01
RMM: 7 -0.161228843685E+04 -0.74375E-02 -0.11093E-02 2559 0.587E-02 0.485E-01
RMM: 8 -0.161229084695E+04 -0.24101E-02 -0.65094E-03 2563 0.397E-02 0.648E-01
RMM: 9 -0.161227778548E+04 0.13061E-01 -0.28066E-03 2475 0.320E-02 0.269E-01
RMM: 10 -0.161227742913E+04 0.35635E-03 -0.14657E-03 2472 0.240E-02 0.215E-01
RMM: 11 -0.161227732926E+04 0.99868E-04 -0.95617E-04 2492 0.199E-02 0.184E-01
RMM: 12 -0.161227711009E+04 0.21917E-03 -0.49116E-04 2476 0.143E-02 0.141E-01
RMM: 13 -0.161227673924E+04 0.37085E-03 -0.18987E-04 2335 0.911E-03 0.717E-02
RMM: 14 -0.161227668508E+04 0.54158E-04 -0.67823E-05 2127 0.530E-03 0.399E-02
RMM: 15 -0.161227666551E+04 0.19571E-04 -0.32386E-05 1648 0.333E-03 0.253E-02
RMM: 16 -0.161227666201E+04 0.34998E-05 -0.13150E-05 1394 0.223E-03
2417 T= 1620. E= -.14736482E+04 F= -.16122767E+04 E0= -.16122880E+04 EK= 0.60088E+02 SP= 0.79E+02 SK= 0.55E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161088065763E+04 0.13960E+01 -0.18959E+00 2421 0.975E-01 0.700E-01
RMM: 2 -0.161096059345E+04 -0.79936E-01 -0.51297E-01 2904 0.373E-01 0.123E+00
RMM: 3 -0.161122438002E+04 -0.26379E+00 -0.84604E-02 2545 0.166E-01 0.331E+00
RMM: 4 -0.161106941297E+04 0.15497E+00 -0.40401E-02 2517 0.114E-01 0.224E+00
RMM: 5 -0.161103745390E+04 0.31959E-01 -0.18906E-02 2549 0.762E-02 0.188E+00
RMM: 6 -0.161095825175E+04 0.79202E-01 -0.11947E-02 2528 0.588E-02 0.690E-01
RMM: 7 -0.161093577845E+04 0.22473E-01 -0.51459E-03 2472 0.437E-02 0.331E-01
RMM: 8 -0.161093856419E+04 -0.27857E-02 -0.27710E-03 2527 0.299E-02 0.341E-01
RMM: 9 -0.161094152036E+04 -0.29562E-02 -0.27085E-03 2621 0.254E-02 0.403E-01
RMM: 10 -0.161093566649E+04 0.58539E-02 -0.19009E-03 2595 0.243E-02 0.244E-01
RMM: 11 -0.161093487957E+04 0.78692E-03 -0.10472E-03 2505 0.205E-02 0.142E-01
RMM: 12 -0.161093463616E+04 0.24341E-03 -0.42749E-04 2441 0.139E-02 0.102E-01
RMM: 13 -0.161093442704E+04 0.20912E-03 -0.12506E-04 2308 0.750E-03 0.533E-02
RMM: 14 -0.161093439921E+04 0.27833E-04 -0.41140E-05 1784 0.431E-03 0.293E-02
RMM: 15 -0.161093439193E+04 0.72839E-05 -0.17568E-05 1432 0.268E-03
2418 T= 1587. E= -.14736095E+04 F= -.16109344E+04 E0= -.16109522E+04 EK= 0.58858E+02 SP= 0.78E+02 SK= 0.30E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160940015306E+04 0.15342E+01 -0.20418E+00 2420 0.101E+00 0.679E-01
RMM: 2 -0.160949618088E+04 -0.96028E-01 -0.56912E-01 2902 0.387E-01 0.108E+00
RMM: 3 -0.160973580327E+04 -0.23962E+00 -0.83613E-02 2626 0.161E-01 0.330E+00
RMM: 4 -0.160966938638E+04 0.66417E-01 -0.57067E-02 2516 0.129E-01 0.272E+00
RMM: 5 -0.160970534864E+04 -0.35962E-01 -0.32812E-02 2520 0.997E-02 0.256E+00
RMM: 6 -0.160946973084E+04 0.23562E+00 -0.16130E-02 2491 0.737E-02 0.690E-01
RMM: 7 -0.160946558954E+04 0.41413E-02 -0.80862E-03 2546 0.509E-02 0.417E-01
RMM: 8 -0.160947802590E+04 -0.12436E-01 -0.52271E-03 2556 0.360E-02 0.618E-01
RMM: 9 -0.160946122648E+04 0.16799E-01 -0.30821E-03 2527 0.311E-02 0.262E-01
RMM: 10 -0.160946067867E+04 0.54781E-03 -0.17136E-03 2494 0.262E-02 0.229E-01
RMM: 11 -0.160946044521E+04 0.23346E-03 -0.10621E-03 2488 0.212E-02 0.188E-01
RMM: 12 -0.160945998509E+04 0.46013E-03 -0.41915E-04 2429 0.141E-02 0.911E-02
RMM: 13 -0.160945989986E+04 0.85230E-04 -0.14338E-04 2309 0.800E-03 0.457E-02
RMM: 14 -0.160945987968E+04 0.20178E-04 -0.50910E-05 1859 0.440E-03 0.280E-02
RMM: 15 -0.160945987201E+04 0.76685E-05 -0.21812E-05 1540 0.282E-03
2419 T= 1548. E= -.14735544E+04 F= -.16094599E+04 E0= -.16094756E+04 EK= 0.57427E+02 SP= 0.78E+02 SK= 0.40E-03
Information: wavefunction orthogonal band 1203 0.8836
Information: wavefunction orthogonal band 1209 0.8904
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160855621150E+04 0.90367E+00 -0.19641E+00 2420 0.984E-01 0.651E-01
RMM: 2 -0.160863135779E+04 -0.75146E-01 -0.54944E-01 2916 0.377E-01 0.103E+00
RMM: 3 -0.160892435744E+04 -0.29300E+00 -0.82572E-02 2586 0.162E-01 0.345E+00
RMM: 4 -0.160884121648E+04 0.83141E-01 -0.40887E-02 2496 0.117E-01 0.326E+00
RMM: 5 -0.160864806927E+04 0.19315E+00 -0.18738E-02 2486 0.812E-02 0.105E+00
RMM: 6 -0.160863327372E+04 0.14796E-01 -0.99631E-03 2517 0.590E-02 0.598E-01
RMM: 7 -0.160861936328E+04 0.13910E-01 -0.54733E-03 2522 0.401E-02 0.443E-01
RMM: 8 -0.160861580936E+04 0.35539E-02 -0.24327E-03 2449 0.310E-02 0.304E-01
RMM: 9 -0.160862259972E+04 -0.67904E-02 -0.27932E-03 2629 0.271E-02 0.439E-01
RMM: 10 -0.160861529028E+04 0.73094E-02 -0.20790E-03 2617 0.243E-02 0.214E-01
RMM: 11 -0.160861464194E+04 0.64834E-03 -0.11534E-03 2533 0.200E-02 0.135E-01
RMM: 12 -0.160861410866E+04 0.53328E-03 -0.45448E-04 2454 0.131E-02 0.987E-02
RMM: 13 -0.160861381730E+04 0.29136E-03 -0.13706E-04 2314 0.773E-03 0.472E-02
RMM: 14 -0.160861378613E+04 0.31166E-04 -0.41548E-05 1763 0.423E-03 0.275E-02
RMM: 15 -0.160861378203E+04 0.41016E-05 -0.16522E-05 1429 0.256E-03
2420 T= 1525. E= -.14735117E+04 F= -.16086138E+04 E0= -.16086234E+04 EK= 0.56568E+02 SP= 0.79E+02 SK= 0.16E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160883988600E+04 -0.22610E+00 -0.18821E+00 2421 0.948E-01 0.645E-01
RMM: 2 -0.160892682763E+04 -0.86942E-01 -0.53655E-01 2921 0.367E-01 0.129E+00
RMM: 3 -0.160909363254E+04 -0.16680E+00 -0.76912E-02 2615 0.156E-01 0.275E+00
RMM: 4 -0.160911588303E+04 -0.22250E-01 -0.39139E-02 2496 0.114E-01 0.333E+00
RMM: 5 -0.160894221748E+04 0.17367E+00 -0.19417E-02 2492 0.816E-02 0.119E+00
RMM: 6 -0.160891231702E+04 0.29900E-01 -0.95077E-03 2507 0.588E-02 0.567E-01
RMM: 7 -0.160889949505E+04 0.12822E-01 -0.41423E-03 2501 0.367E-02 0.386E-01
RMM: 8 -0.160889751595E+04 0.19791E-02 -0.23201E-03 2480 0.297E-02 0.300E-01
RMM: 9 -0.160890493965E+04 -0.74237E-02 -0.25734E-03 2633 0.262E-02 0.414E-01
RMM: 10 -0.160889685531E+04 0.80843E-02 -0.18927E-03 2612 0.231E-02 0.239E-01
RMM: 11 -0.160889621310E+04 0.64221E-03 -0.95449E-04 2502 0.196E-02 0.148E-01
RMM: 12 -0.160889600977E+04 0.20333E-03 -0.38343E-04 2438 0.128E-02 0.772E-02
RMM: 13 -0.160889579448E+04 0.21528E-03 -0.12077E-04 2313 0.711E-03 0.425E-02
RMM: 14 -0.160889576120E+04 0.33284E-04 -0.38106E-05 1727 0.389E-03 0.242E-02
RMM: 15 -0.160889575347E+04 0.77333E-05 -0.17496E-05 1435 0.245E-03
2421 T= 1530. E= -.14735052E+04 F= -.16088958E+04 E0= -.16088983E+04 EK= 0.56777E+02 SP= 0.79E+02 SK= 0.31E-02
Information: wavefunction orthogonal band 1209 0.8895
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161021204250E+04 -0.13163E+01 -0.18459E+00 2420 0.958E-01 0.721E-01
RMM: 2 -0.161030416606E+04 -0.92124E-01 -0.51167E-01 2927 0.360E-01 0.136E+00
RMM: 3 -0.161053711651E+04 -0.23295E+00 -0.79970E-02 2582 0.160E-01 0.323E+00
RMM: 4 -0.161046686710E+04 0.70249E-01 -0.41100E-02 2546 0.114E-01 0.211E+00
RMM: 5 -0.161031796183E+04 0.14891E+00 -0.17601E-02 2481 0.765E-02 0.184E+00
RMM: 6 -0.161028034162E+04 0.37620E-01 -0.12375E-02 2529 0.640E-02 0.628E-01
RMM: 7 -0.161026693757E+04 0.13404E-01 -0.43644E-03 2473 0.398E-02 0.390E-01
RMM: 8 -0.161026695030E+04 -0.12731E-04 -0.24206E-03 2492 0.292E-02 0.272E-01
RMM: 9 -0.161027412078E+04 -0.71705E-02 -0.30985E-03 2665 0.271E-02 0.426E-01
RMM: 10 -0.161026623370E+04 0.78871E-02 -0.18541E-03 2602 0.224E-02 0.243E-01
RMM: 11 -0.161026582363E+04 0.41008E-03 -0.14668E-03 2636 0.211E-02 0.188E-01
RMM: 12 -0.161026486022E+04 0.96341E-03 -0.57355E-04 2464 0.149E-02 0.897E-02
RMM: 13 -0.161026470975E+04 0.15047E-03 -0.16003E-04 2337 0.862E-03 0.518E-02
RMM: 14 -0.161026468848E+04 0.21267E-04 -0.48179E-05 1873 0.453E-03 0.363E-02
RMM: 15 -0.161026467834E+04 0.10137E-04 -0.20685E-05 1510 0.288E-03 0.231E-02
RMM: 16 -0.161026467532E+04 0.30211E-05 -0.10056E-05 1373 0.198E-03
2422 T= 1563. E= -.14735561E+04 F= -.16102647E+04 E0= -.16102600E+04 EK= 0.57986E+02 SP= 0.79E+02 SK= 0.66E-02
Information: wavefunction orthogonal band 1206 0.8823
Information: wavefunction orthogonal band 1210 0.8936
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161196710281E+04 -0.17024E+01 -0.17523E+00 2420 0.954E-01 0.750E-01
RMM: 2 -0.161210483467E+04 -0.13773E+00 -0.46741E-01 2908 0.351E-01 0.178E+00
RMM: 3 -0.161223421936E+04 -0.12938E+00 -0.78641E-02 2567 0.159E-01 0.294E+00
RMM: 4 -0.161239423132E+04 -0.16001E+00 -0.74057E-02 2587 0.133E-01 0.238E+00
RMM: 5 -0.161229627341E+04 0.97958E-01 -0.39647E-02 2525 0.104E-01 0.394E+00
RMM: 6 -0.161202026662E+04 0.27601E+00 -0.22175E-02 2514 0.873E-02 0.537E-01
RMM: 7 -0.161201854974E+04 0.17169E-02 -0.10203E-02 2563 0.558E-02 0.467E-01
RMM: 8 -0.161202290204E+04 -0.43523E-02 -0.40454E-03 2491 0.359E-02 0.456E-01
RMM: 9 -0.161201776731E+04 0.51347E-02 -0.19666E-03 2486 0.245E-02 0.271E-01
RMM: 10 -0.161201667394E+04 0.10934E-02 -0.16851E-03 2540 0.238E-02 0.272E-01
RMM: 11 -0.161201530492E+04 0.13690E-02 -0.10067E-03 2509 0.200E-02 0.150E-01
RMM: 12 -0.161201517375E+04 0.13116E-03 -0.48051E-04 2461 0.144E-02 0.117E-01
RMM: 13 -0.161201495722E+04 0.21653E-03 -0.19219E-04 2387 0.944E-03 0.631E-02
RMM: 14 -0.161201491535E+04 0.41873E-04 -0.67838E-05 2163 0.545E-03 0.381E-02
RMM: 15 -0.161201490553E+04 0.98238E-05 -0.36784E-05 1692 0.352E-03
2423 T= 1604. E= -.14736293E+04 F= -.16120149E+04 E0= -.16120032E+04 EK= 0.59490E+02 SP= 0.79E+02 SK= 0.16E-01
Information: wavefunction orthogonal band 1208 0.8925
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161314065376E+04 -0.11257E+01 -0.17136E+00 2420 0.962E-01 0.768E-01
RMM: 2 -0.161324753151E+04 -0.10688E+00 -0.41278E-01 2893 0.348E-01 0.147E+00
RMM: 3 -0.161348096044E+04 -0.23343E+00 -0.79173E-02 2551 0.158E-01 0.331E+00
RMM: 4 -0.161374882387E+04 -0.26786E+00 -0.64815E-02 2544 0.134E-01 0.383E+00
RMM: 5 -0.161326522765E+04 0.48360E+00 -0.26836E-02 2477 0.957E-02 0.211E+00
RMM: 6 -0.161318803790E+04 0.77190E-01 -0.16270E-02 2514 0.738E-02 0.479E-01
RMM: 7 -0.161318636913E+04 0.16688E-02 -0.52302E-03 2504 0.435E-02 0.421E-01
RMM: 8 -0.161319194413E+04 -0.55750E-02 -0.37632E-03 2557 0.314E-02 0.437E-01
RMM: 9 -0.161318506109E+04 0.68830E-02 -0.18925E-03 2495 0.235E-02 0.305E-01
RMM: 10 -0.161318386275E+04 0.11983E-02 -0.13009E-03 2522 0.222E-02 0.211E-01
RMM: 11 -0.161318424542E+04 -0.38267E-03 -0.10019E-03 2527 0.196E-02 0.168E-01
RMM: 12 -0.161318363601E+04 0.60941E-03 -0.59169E-04 2516 0.142E-02 0.995E-02
RMM: 13 -0.161318331944E+04 0.31657E-03 -0.17100E-04 2383 0.857E-03 0.527E-02
RMM: 14 -0.161318329043E+04 0.29013E-04 -0.64571E-05 2072 0.495E-03 0.401E-02
RMM: 15 -0.161318328087E+04 0.95540E-05 -0.35021E-05 1698 0.350E-03
2424 T= 1627. E= -.14736640E+04 F= -.16131833E+04 E0= -.16131651E+04 EK= 0.60345E+02 SP= 0.79E+02 SK= 0.36E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161325607596E+04 -0.72786E-01 -0.18204E+00 2420 0.987E-01 0.799E-01
RMM: 2 -0.161339250304E+04 -0.13643E+00 -0.42488E-01 2862 0.361E-01 0.173E+00
RMM: 3 -0.161357649747E+04 -0.18399E+00 -0.83268E-02 2564 0.162E-01 0.327E+00
RMM: 4 -0.161398276167E+04 -0.40626E+00 -0.80918E-02 2570 0.143E-01 0.383E+00
RMM: 5 -0.161345374821E+04 0.52901E+00 -0.37845E-02 2492 0.109E-01 0.290E+00
RMM: 6 -0.161330600207E+04 0.14775E+00 -0.24252E-02 2539 0.887E-02 0.673E-01
RMM: 7 -0.161330172527E+04 0.42768E-02 -0.71359E-03 2474 0.535E-02 0.414E-01
RMM: 8 -0.161330429052E+04 -0.25653E-02 -0.37146E-03 2533 0.338E-02 0.393E-01
RMM: 9 -0.161330581882E+04 -0.15283E-02 -0.26546E-03 2517 0.277E-02 0.363E-01
RMM: 10 -0.161330247953E+04 0.33393E-02 -0.21723E-03 2618 0.234E-02 0.262E-01
RMM: 11 -0.161330053726E+04 0.19423E-02 -0.12109E-03 2528 0.206E-02 0.163E-01
RMM: 12 -0.161330022666E+04 0.31059E-03 -0.58388E-04 2469 0.157E-02 0.124E-01
RMM: 13 -0.161329995611E+04 0.27056E-03 -0.20384E-04 2368 0.966E-03 0.592E-02
RMM: 14 -0.161329991139E+04 0.44720E-04 -0.66417E-05 2178 0.542E-03 0.329E-02
RMM: 15 -0.161329990232E+04 0.90664E-05 -0.31346E-05 1658 0.349E-03
2425 T= 1619. E= -.14736457E+04 F= -.16132999E+04 E0= -.16132756E+04 EK= 0.60075E+02 SP= 0.80E+02 SK= 0.67E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161257641954E+04 0.72349E+00 -0.18889E+00 2420 0.990E-01 0.773E-01
RMM: 2 -0.161278363573E+04 -0.20722E+00 -0.48384E-01 2876 0.370E-01 0.232E+00
RMM: 3 -0.161277310674E+04 0.10529E-01 -0.80065E-02 2582 0.160E-01 0.258E+00
RMM: 4 -0.161288306095E+04 -0.10995E+00 -0.71625E-02 2584 0.133E-01 0.198E+00
RMM: 5 -0.161294134087E+04 -0.58280E-01 -0.36356E-02 2518 0.100E-01 0.324E+00
RMM: 6 -0.161263764172E+04 0.30370E+00 -0.17511E-02 2503 0.760E-02 0.857E-01
RMM: 7 -0.161263204147E+04 0.56003E-02 -0.10410E-02 2554 0.570E-02 0.431E-01
RMM: 8 -0.161264270558E+04 -0.10664E-01 -0.56561E-03 2530 0.381E-02 0.631E-01
RMM: 9 -0.161262733361E+04 0.15372E-01 -0.29844E-03 2498 0.323E-02 0.274E-01
RMM: 10 -0.161262743779E+04 -0.10419E-03 -0.17843E-03 2508 0.256E-02 0.217E-01
RMM: 11 -0.161262736363E+04 0.74165E-04 -0.11195E-03 2504 0.202E-02 0.183E-01
RMM: 12 -0.161262655308E+04 0.81055E-03 -0.55178E-04 2473 0.149E-02 0.876E-02
RMM: 13 -0.161262640649E+04 0.14659E-03 -0.18135E-04 2346 0.905E-03 0.589E-02
RMM: 14 -0.161262636948E+04 0.37012E-04 -0.68294E-05 2098 0.518E-03 0.401E-02
RMM: 15 -0.161262634384E+04 0.25645E-04 -0.30426E-05 1635 0.340E-03 0.250E-02
RMM: 16 -0.161262633651E+04 0.73312E-05 -0.14847E-05 1404 0.236E-03
2426 T= 1588. E= -.14736143E+04 F= -.16126263E+04 E0= -.16125984E+04 EK= 0.58917E+02 SP= 0.80E+02 SK= 0.10E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161163451460E+04 0.99183E+00 -0.18478E+00 2421 0.965E-01 0.642E-01
RMM: 2 -0.161187982527E+04 -0.24531E+00 -0.52479E-01 2908 0.368E-01 0.243E+00
RMM: 3 -0.161175612394E+04 0.12370E+00 -0.74314E-02 2583 0.156E-01 0.180E+00
RMM: 4 -0.161199797543E+04 -0.24185E+00 -0.61396E-02 2637 0.120E-01 0.242E+00
RMM: 5 -0.161194899044E+04 0.48985E-01 -0.38089E-02 2532 0.101E-01 0.366E+00
RMM: 6 -0.161169586620E+04 0.25312E+00 -0.21582E-02 2518 0.873E-02 0.565E-01
RMM: 7 -0.161169060199E+04 0.52642E-02 -0.82514E-03 2546 0.517E-02 0.310E-01
RMM: 8 -0.161169402228E+04 -0.34203E-02 -0.29768E-03 2483 0.321E-02 0.394E-01
RMM: 9 -0.161169523012E+04 -0.12078E-02 -0.25465E-03 2550 0.265E-02 0.402E-01
RMM: 10 -0.161169001424E+04 0.52159E-02 -0.18931E-03 2549 0.246E-02 0.257E-01
RMM: 11 -0.161168906388E+04 0.95035E-03 -0.95706E-04 2477 0.201E-02 0.137E-01
RMM: 12 -0.161168891476E+04 0.14912E-03 -0.42016E-04 2438 0.137E-02 0.996E-02
RMM: 13 -0.161168868852E+04 0.22624E-03 -0.15236E-04 2316 0.809E-03 0.544E-02
RMM: 14 -0.161168863083E+04 0.57686E-04 -0.49063E-05 1939 0.465E-03 0.300E-02
RMM: 15 -0.161168862627E+04 0.45658E-05 -0.25425E-05 1585 0.299E-03
2427 T= 1548. E= -.14735782E+04 F= -.16116886E+04 E0= -.16116589E+04 EK= 0.57426E+02 SP= 0.81E+02 SK= 0.13E+00
Information: wavefunction orthogonal band 1206 0.8830
Information: wavefunction orthogonal band 1207 0.8992
Information: wavefunction orthogonal band 1208 0.8556
Information: wavefunction orthogonal band 1210 0.8993
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161088782967E+04 0.80080E+00 -0.16408E+00 2420 0.914E-01 0.621E-01
RMM: 2 -0.161116169465E+04 -0.27386E+00 -0.44531E-01 2893 0.346E-01 0.278E+00
RMM: 3 -0.161097207197E+04 0.18962E+00 -0.68555E-02 2568 0.150E-01 0.144E+00
RMM: 4 -0.161163795187E+04 -0.66588E+00 -0.67631E-02 2603 0.124E-01 0.434E+00
RMM: 5 -0.161103402953E+04 0.60392E+00 -0.37120E-02 2515 0.106E-01 0.204E+00
RMM: 6 -0.161093734629E+04 0.96683E-01 -0.15543E-02 2489 0.756E-02 0.438E-01
RMM: 7 -0.161093694559E+04 0.40070E-03 -0.60080E-03 2514 0.455E-02 0.487E-01
RMM: 8 -0.161094692230E+04 -0.99767E-02 -0.46381E-03 2561 0.347E-02 0.547E-01
RMM: 9 -0.161093532943E+04 0.11593E-01 -0.24987E-03 2516 0.278E-02 0.266E-01
RMM: 10 -0.161093423655E+04 0.10929E-02 -0.13602E-03 2494 0.228E-02 0.175E-01
RMM: 11 -0.161093419714E+04 0.39405E-04 -0.66875E-04 2453 0.167E-02 0.129E-01
RMM: 12 -0.161093383406E+04 0.36309E-03 -0.37001E-04 2488 0.111E-02 0.881E-02
RMM: 13 -0.161093360027E+04 0.23379E-03 -0.10926E-04 2294 0.695E-03 0.368E-02
RMM: 14 -0.161093358246E+04 0.17804E-04 -0.42887E-05 1746 0.388E-03 0.254E-02
RMM: 15 -0.161093357997E+04 0.24935E-05 -0.16734E-05 1451 0.250E-03
2428 T= 1511. E= -.14735602E+04 F= -.16109336E+04 E0= -.16109024E+04 EK= 0.56069E+02 SP= 0.81E+02 SK= 0.14E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161056626154E+04 0.36732E+00 -0.15754E+00 2420 0.889E-01 0.620E-01
RMM: 2 -0.161067059523E+04 -0.10433E+00 -0.40792E-01 2889 0.333E-01 0.141E+00
RMM: 3 -0.161076012050E+04 -0.89525E-01 -0.64596E-02 2647 0.141E-01 0.257E+00
RMM: 4 -0.161074907005E+04 0.11050E-01 -0.47660E-02 2519 0.115E-01 0.179E+00
RMM: 5 -0.161077005445E+04 -0.20984E-01 -0.22923E-02 2498 0.866E-02 0.220E+00
RMM: 6 -0.161061981267E+04 0.15024E+00 -0.90320E-03 2474 0.559E-02 0.695E-01
RMM: 7 -0.161061174750E+04 0.80652E-02 -0.54208E-03 2519 0.434E-02 0.324E-01
RMM: 8 -0.161062804695E+04 -0.16299E-01 -0.48320E-03 2618 0.333E-02 0.628E-01
RMM: 9 -0.161061139302E+04 0.16654E-01 -0.30922E-03 2598 0.286E-02 0.269E-01
RMM: 10 -0.161061013598E+04 0.12570E-02 -0.15443E-03 2509 0.242E-02 0.182E-01
RMM: 11 -0.161061017371E+04 -0.37729E-04 -0.82159E-04 2475 0.184E-02 0.160E-01
RMM: 12 -0.161060967085E+04 0.50286E-03 -0.33864E-04 2423 0.121E-02 0.762E-02
RMM: 13 -0.161060957134E+04 0.99511E-04 -0.10667E-04 2300 0.677E-03 0.424E-02
RMM: 14 -0.161060954113E+04 0.30210E-04 -0.46250E-05 1842 0.409E-03 0.273E-02
RMM: 15 -0.161060953337E+04 0.77551E-05 -0.17450E-05 1461 0.260E-03
2429 T= 1486. E= -.14735476E+04 F= -.16106095E+04 E0= -.16105787E+04 EK= 0.55140E+02 SP= 0.82E+02 SK= 0.14E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161080929801E+04 -0.19976E+00 -0.15031E+00 2420 0.868E-01 0.588E-01
RMM: 2 -0.161092363330E+04 -0.11434E+00 -0.39054E-01 2895 0.325E-01 0.150E+00
RMM: 3 -0.161095616662E+04 -0.32533E-01 -0.60473E-02 2648 0.137E-01 0.212E+00
RMM: 4 -0.161109120568E+04 -0.13504E+00 -0.45049E-02 2597 0.105E-01 0.203E+00
RMM: 5 -0.161106694510E+04 0.24261E-01 -0.30803E-02 2528 0.906E-02 0.334E+00
RMM: 6 -0.161085825152E+04 0.20869E+00 -0.17920E-02 2519 0.785E-02 0.578E-01
RMM: 7 -0.161085205964E+04 0.61919E-02 -0.79493E-03 2536 0.508E-02 0.326E-01
RMM: 8 -0.161085316823E+04 -0.11086E-02 -0.29411E-03 2484 0.321E-02 0.332E-01
RMM: 9 -0.161085879440E+04 -0.56262E-02 -0.28359E-03 2603 0.270E-02 0.418E-01
RMM: 10 -0.161085097842E+04 0.78160E-02 -0.19880E-03 2572 0.245E-02 0.206E-01
RMM: 11 -0.161085045195E+04 0.52647E-03 -0.88340E-04 2476 0.189E-02 0.167E-01
RMM: 12 -0.161085005050E+04 0.40145E-03 -0.32969E-04 2426 0.123E-02 0.832E-02
RMM: 13 -0.161084991476E+04 0.13574E-03 -0.11687E-04 2308 0.711E-03 0.479E-02
RMM: 14 -0.161084988936E+04 0.25403E-04 -0.42026E-05 1825 0.413E-03 0.286E-02
RMM: 15 -0.161084987793E+04 0.11432E-04 -0.20326E-05 1493 0.267E-03 0.192E-02
RMM: 16 -0.161084987159E+04 0.63391E-05 -0.84452E-06 1363 0.179E-03
2430 T= 1477. E= -.14735478E+04 F= -.16108499E+04 E0= -.16108230E+04 EK= 0.54782E+02 SP= 0.82E+02 SK= 0.13E+00
Information: wavefunction orthogonal band 1204 0.8741
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161153295145E+04 -0.68307E+00 -0.14451E+00 2421 0.851E-01 0.583E-01
RMM: 2 -0.161161671698E+04 -0.83766E-01 -0.38432E-01 2906 0.317E-01 0.127E+00
RMM: 3 -0.161171216074E+04 -0.95444E-01 -0.58025E-02 2644 0.134E-01 0.242E+00
RMM: 4 -0.161168667000E+04 0.25491E-01 -0.37129E-02 2519 0.105E-01 0.174E+00
RMM: 5 -0.161168666704E+04 0.29646E-05 -0.17859E-02 2489 0.765E-02 0.196E+00
RMM: 6 -0.161157723805E+04 0.10943E+00 -0.64667E-03 2467 0.473E-02 0.589E-01
RMM: 7 -0.161157466752E+04 0.25705E-02 -0.38502E-03 2497 0.391E-02 0.327E-01
RMM: 8 -0.161158440461E+04 -0.97371E-02 -0.33066E-03 2570 0.301E-02 0.507E-01
RMM: 9 -0.161157534407E+04 0.90605E-02 -0.26158E-03 2602 0.265E-02 0.274E-01
RMM: 10 -0.161157389034E+04 0.14537E-02 -0.13768E-03 2519 0.231E-02 0.195E-01
RMM: 11 -0.161157352845E+04 0.36189E-03 -0.63396E-04 2451 0.168E-02 0.124E-01
RMM: 12 -0.161157335158E+04 0.17687E-03 -0.22770E-04 2338 0.101E-02 0.711E-02
RMM: 13 -0.161157326601E+04 0.85570E-04 -0.76974E-05 2210 0.564E-03 0.341E-02
RMM: 14 -0.161157324894E+04 0.17069E-04 -0.29316E-05 1641 0.323E-03 0.209E-02
RMM: 15 -0.161157324153E+04 0.74137E-05 -0.11780E-05 1381 0.206E-03
2431 T= 1480. E= -.14735784E+04 F= -.16115732E+04 E0= -.16115528E+04 EK= 0.54899E+02 SP= 0.83E+02 SK= 0.12E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161235303062E+04 -0.77978E+00 -0.14269E+00 2420 0.842E-01 0.637E-01
RMM: 2 -0.161241028695E+04 -0.57256E-01 -0.40160E-01 2915 0.316E-01 0.879E-01
RMM: 3 -0.161275738116E+04 -0.34709E+00 -0.65039E-02 2586 0.142E-01 0.369E+00
RMM: 4 -0.161260069113E+04 0.15669E+00 -0.34283E-02 2502 0.106E-01 0.239E+00
RMM: 5 -0.161241693015E+04 0.18376E+00 -0.12515E-02 2464 0.690E-02 0.104E+00
RMM: 6 -0.161240716488E+04 0.97653E-02 -0.90969E-03 2567 0.510E-02 0.610E-01
RMM: 7 -0.161239758388E+04 0.95810E-02 -0.41057E-03 2475 0.387E-02 0.367E-01
RMM: 8 -0.161239893214E+04 -0.13483E-02 -0.22977E-03 2518 0.272E-02 0.291E-01
RMM: 9 -0.161240040749E+04 -0.14754E-02 -0.19679E-03 2588 0.218E-02 0.365E-01
RMM: 10 -0.161239570562E+04 0.47019E-02 -0.15488E-03 2578 0.223E-02 0.223E-01
RMM: 11 -0.161239570433E+04 0.12869E-05 -0.10659E-03 2559 0.196E-02 0.175E-01
RMM: 12 -0.161239511005E+04 0.59428E-03 -0.41281E-04 2446 0.134E-02 0.924E-02
RMM: 13 -0.161239493492E+04 0.17513E-03 -0.12457E-04 2292 0.756E-03 0.346E-02
RMM: 14 -0.161239492555E+04 0.93692E-05 -0.39743E-05 1742 0.381E-03
2432 T= 1486. E= -.14736104E+04 F= -.16123949E+04 E0= -.16123804E+04 EK= 0.55129E+02 SP= 0.84E+02 SK= 0.11E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161282549926E+04 -0.43056E+00 -0.14409E+00 2420 0.845E-01 0.677E-01
RMM: 2 -0.161298673543E+04 -0.16124E+00 -0.41804E-01 2916 0.322E-01 0.216E+00
RMM: 3 -0.161294743297E+04 0.39302E-01 -0.61269E-02 2560 0.141E-01 0.180E+00
RMM: 4 -0.161393943599E+04 -0.99200E+00 -0.73324E-02 2535 0.134E-01 0.643E+00
RMM: 5 -0.161287536683E+04 0.10641E+01 -0.38540E-02 2506 0.115E-01 0.675E-01
RMM: 6 -0.161287565121E+04 -0.28438E-03 -0.12417E-02 2527 0.709E-02 0.436E-01
RMM: 7 -0.161288533391E+04 -0.96827E-02 -0.66010E-03 2523 0.420E-02 0.681E-01
RMM: 8 -0.161286883465E+04 0.16499E-01 -0.29354E-03 2456 0.327E-02 0.239E-01
RMM: 9 -0.161287305084E+04 -0.42162E-02 -0.20749E-03 2548 0.245E-02 0.328E-01
RMM: 10 -0.161287011837E+04 0.29325E-02 -0.12824E-03 2543 0.185E-02 0.236E-01
RMM: 11 -0.161286901528E+04 0.11031E-02 -0.76260E-04 2521 0.167E-02 0.200E-01
RMM: 12 -0.161286830468E+04 0.71060E-03 -0.36745E-04 2465 0.121E-02 0.101E-01
RMM: 13 -0.161286809672E+04 0.20797E-03 -0.12791E-04 2306 0.722E-03 0.509E-02
RMM: 14 -0.161286806664E+04 0.30074E-04 -0.50420E-05 1840 0.430E-03 0.366E-02
RMM: 15 -0.161286805084E+04 0.15798E-04 -0.19403E-05 1501 0.271E-03 0.199E-02
RMM: 16 -0.161286804616E+04 0.46841E-05 -0.80642E-06 1361 0.174E-03
2433 T= 1484. E= -.14736231E+04 F= -.16128680E+04 E0= -.16128571E+04 EK= 0.55042E+02 SP= 0.84E+02 SK= 0.11E+00
Information: wavefunction orthogonal band 1209 0.8992
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161268963634E+04 0.17841E+00 -0.14328E+00 2420 0.839E-01 0.655E-01
RMM: 2 -0.161290108549E+04 -0.21145E+00 -0.41477E-01 2907 0.325E-01 0.252E+00
RMM: 3 -0.161278567970E+04 0.11541E+00 -0.61296E-02 2587 0.141E-01 0.157E+00
RMM: 4 -0.161286743197E+04 -0.81752E-01 -0.42449E-02 2520 0.113E-01 0.253E+00
RMM: 5 -0.161285642006E+04 0.11012E-01 -0.22445E-02 2508 0.859E-02 0.193E+00
RMM: 6 -0.161274704070E+04 0.10938E+00 -0.93758E-03 2477 0.565E-02 0.632E-01
RMM: 7 -0.161273394440E+04 0.13096E-01 -0.45062E-03 2481 0.416E-02 0.362E-01
RMM: 8 -0.161274377033E+04 -0.98259E-02 -0.40766E-03 2593 0.311E-02 0.530E-01
RMM: 9 -0.161273294944E+04 0.10821E-01 -0.26100E-03 2576 0.271E-02 0.242E-01
RMM: 10 -0.161273172237E+04 0.12271E-02 -0.11755E-03 2481 0.218E-02 0.166E-01
RMM: 11 -0.161273161053E+04 0.11183E-03 -0.59167E-04 2433 0.162E-02 0.109E-01
RMM: 12 -0.161273151641E+04 0.94119E-04 -0.26285E-04 2421 0.103E-02 0.695E-02
RMM: 13 -0.161273136297E+04 0.15345E-03 -0.81485E-05 2182 0.583E-03 0.342E-02
RMM: 14 -0.161273133112E+04 0.31850E-04 -0.35809E-05 1668 0.334E-03 0.223E-02
RMM: 15 -0.161273132468E+04 0.64341E-05 -0.13233E-05 1379 0.225E-03
2434 T= 1466. E= -.14736131E+04 F= -.16127313E+04 E0= -.16127222E+04 EK= 0.54386E+02 SP= 0.85E+02 SK= 0.99E-01
Information: wavefunction orthogonal band 1210 0.8919
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161198142515E+04 0.74991E+00 -0.13622E+00 2421 0.824E-01 0.637E-01
RMM: 2 -0.161206577420E+04 -0.84349E-01 -0.36727E-01 2903 0.314E-01 0.127E+00
RMM: 3 -0.161219507199E+04 -0.12930E+00 -0.59162E-02 2611 0.135E-01 0.263E+00
RMM: 4 -0.161246150288E+04 -0.26643E+00 -0.53452E-02 2559 0.115E-01 0.312E+00
RMM: 5 -0.161211355036E+04 0.34795E+00 -0.25148E-02 2506 0.877E-02 0.210E+00
RMM: 6 -0.161202488422E+04 0.88666E-01 -0.15390E-02 2524 0.706E-02 0.557E-01
RMM: 7 -0.161202906607E+04 -0.41819E-02 -0.69402E-03 2531 0.471E-02 0.471E-01
RMM: 8 -0.161202910692E+04 -0.40851E-04 -0.42614E-03 2530 0.335E-02 0.518E-01
RMM: 9 -0.161202014742E+04 0.89595E-02 -0.20222E-03 2475 0.269E-02 0.209E-01
RMM: 10 -0.161202035302E+04 -0.20560E-03 -0.12023E-03 2492 0.212E-02 0.188E-01
RMM: 11 -0.161201981992E+04 0.53310E-03 -0.72586E-04 2480 0.172E-02 0.139E-01
RMM: 12 -0.161201954878E+04 0.27114E-03 -0.33371E-04 2445 0.120E-02 0.902E-02
RMM: 13 -0.161201941550E+04 0.13328E-03 -0.12267E-04 2297 0.737E-03 0.462E-02
RMM: 14 -0.161201937696E+04 0.38540E-04 -0.44340E-05 1757 0.417E-03 0.243E-02
RMM: 15 -0.161201937231E+04 0.46504E-05 -0.18253E-05 1461 0.255E-03
2435 T= 1434. E= -.14735853E+04 F= -.16120194E+04 E0= -.16120106E+04 EK= 0.53211E+02 SP= 0.85E+02 SK= 0.83E-01
Information: wavefunction orthogonal band 1206 0.8830
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161095984994E+04 0.10595E+01 -0.12990E+00 2420 0.812E-01 0.586E-01
RMM: 2 -0.161104771253E+04 -0.87863E-01 -0.33791E-01 2891 0.307E-01 0.138E+00
RMM: 3 -0.161110353468E+04 -0.55822E-01 -0.56617E-02 2598 0.133E-01 0.207E+00
RMM: 4 -0.161107077002E+04 0.32765E-01 -0.24598E-02 2510 0.936E-02 0.151E+00
RMM: 5 -0.161109920049E+04 -0.28430E-01 -0.13982E-02 2565 0.632E-02 0.202E+00
RMM: 6 -0.161100631722E+04 0.92883E-01 -0.84157E-03 2515 0.508E-02 0.588E-01
RMM: 7 -0.161099737825E+04 0.89390E-02 -0.33297E-03 2470 0.364E-02 0.321E-01
RMM: 8 -0.161099649935E+04 0.87890E-03 -0.19314E-03 2464 0.268E-02 0.277E-01
RMM: 9 -0.161100138488E+04 -0.48855E-02 -0.21110E-03 2618 0.245E-02 0.387E-01
RMM: 10 -0.161099586937E+04 0.55155E-02 -0.14976E-03 2598 0.208E-02 0.156E-01
RMM: 11 -0.161099559381E+04 0.27556E-03 -0.56027E-04 2451 0.153E-02 0.124E-01
RMM: 12 -0.161099516091E+04 0.43290E-03 -0.23673E-04 2381 0.970E-03 0.776E-02
RMM: 13 -0.161099503925E+04 0.12166E-03 -0.68970E-05 2181 0.571E-03 0.322E-02
RMM: 14 -0.161099502481E+04 0.14436E-04 -0.24103E-05 1564 0.294E-03 0.183E-02
RMM: 15 -0.161099502282E+04 0.19961E-05 -0.83509E-06 1373 0.181E-03
2436 T= 1396. E= -.14735532E+04 F= -.16109950E+04 E0= -.16109847E+04 EK= 0.51796E+02 SP= 0.86E+02 SK= 0.58E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160994843095E+04 0.10466E+01 -0.13208E+00 2420 0.813E-01 0.562E-01
RMM: 2 -0.161000788725E+04 -0.59456E-01 -0.35587E-01 2911 0.308E-01 0.106E+00
RMM: 3 -0.161016454066E+04 -0.15665E+00 -0.56753E-02 2634 0.131E-01 0.267E+00
RMM: 4 -0.161006393329E+04 0.10061E+00 -0.26216E-02 2497 0.944E-02 0.210E+00
RMM: 5 -0.161004000003E+04 0.23933E-01 -0.12502E-02 2500 0.649E-02 0.120E+00
RMM: 6 -0.161000227558E+04 0.37724E-01 -0.74233E-03 2552 0.467E-02 0.565E-01
RMM: 7 -0.160998805408E+04 0.14222E-01 -0.37238E-03 2485 0.364E-02 0.333E-01
RMM: 8 -0.160999381444E+04 -0.57604E-02 -0.30519E-03 2558 0.301E-02 0.463E-01
RMM: 9 -0.160998840019E+04 0.54143E-02 -0.22692E-03 2580 0.249E-02 0.294E-01
RMM: 10 -0.160998586814E+04 0.25320E-02 -0.11624E-03 2510 0.209E-02 0.170E-01
RMM: 11 -0.160998557641E+04 0.29173E-03 -0.62150E-04 2452 0.165E-02 0.131E-01
RMM: 12 -0.160998537946E+04 0.19696E-03 -0.24421E-04 2365 0.109E-02 0.712E-02
RMM: 13 -0.160998533044E+04 0.49017E-04 -0.77473E-05 2206 0.583E-03 0.373E-02
RMM: 14 -0.160998531897E+04 0.11474E-04 -0.27736E-05 1619 0.322E-03 0.189E-02
RMM: 15 -0.160998531578E+04 0.31824E-05 -0.10786E-05 1370 0.199E-03
2437 T= 1361. E= -.14735290E+04 F= -.16099853E+04 E0= -.16099719E+04 EK= 0.50487E+02 SP= 0.86E+02 SK= 0.30E-01
Information: wavefunction orthogonal band 1203 0.8914
Information: wavefunction orthogonal band 1204 0.8915
Information: wavefunction orthogonal band 1208 0.8962
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160925733421E+04 0.72798E+00 -0.12809E+00 2421 0.810E-01 0.580E-01
RMM: 2 -0.160935445409E+04 -0.97120E-01 -0.33729E-01 2899 0.302E-01 0.152E+00
RMM: 3 -0.160939116668E+04 -0.36713E-01 -0.52969E-02 2627 0.128E-01 0.206E+00
RMM: 4 -0.160941572740E+04 -0.24561E-01 -0.28810E-02 2564 0.920E-02 0.144E+00
RMM: 5 -0.160937710697E+04 0.38620E-01 -0.13763E-02 2491 0.636E-02 0.190E+00
RMM: 6 -0.160929808808E+04 0.79019E-01 -0.93779E-03 2525 0.544E-02 0.582E-01
RMM: 7 -0.160929522579E+04 0.28623E-02 -0.41105E-03 2472 0.400E-02 0.405E-01
RMM: 8 -0.160930292134E+04 -0.76955E-02 -0.38850E-03 2601 0.312E-02 0.538E-01
RMM: 9 -0.160929239972E+04 0.10522E-01 -0.25841E-03 2589 0.276E-02 0.246E-01
RMM: 10 -0.160929148082E+04 0.91890E-03 -0.11190E-03 2470 0.216E-02 0.143E-01
RMM: 11 -0.160929140391E+04 0.76913E-04 -0.55303E-04 2427 0.156E-02 0.117E-01
RMM: 12 -0.160929125348E+04 0.15042E-03 -0.23222E-04 2398 0.100E-02 0.602E-02
RMM: 13 -0.160929114479E+04 0.10869E-03 -0.77912E-05 2220 0.567E-03 0.335E-02
RMM: 14 -0.160929112027E+04 0.24518E-04 -0.32306E-05 1665 0.333E-03 0.211E-02
RMM: 15 -0.160929111472E+04 0.55501E-05 -0.12064E-05 1379 0.213E-03
2438 T= 1337. E= -.14735099E+04 F= -.16092911E+04 E0= -.16092755E+04 EK= 0.49609E+02 SP= 0.86E+02 SK= 0.82E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160908960247E+04 0.20152E+00 -0.12525E+00 2421 0.799E-01 0.576E-01
RMM: 2 -0.160916723762E+04 -0.77635E-01 -0.32289E-01 2898 0.297E-01 0.135E+00
RMM: 3 -0.160925696676E+04 -0.89729E-01 -0.52772E-02 2624 0.129E-01 0.231E+00
RMM: 4 -0.160921872522E+04 0.38242E-01 -0.35058E-02 2523 0.102E-01 0.209E+00
RMM: 5 -0.160915715519E+04 0.61570E-01 -0.15713E-02 2487 0.770E-02 0.123E+00
RMM: 6 -0.160915013094E+04 0.70242E-02 -0.70854E-03 2540 0.449E-02 0.844E-01
RMM: 7 -0.160912448263E+04 0.25648E-01 -0.41954E-03 2499 0.382E-02 0.381E-01
RMM: 8 -0.160913091901E+04 -0.64364E-02 -0.32890E-03 2561 0.316E-02 0.483E-01
RMM: 9 -0.160912559333E+04 0.53257E-02 -0.24793E-03 2589 0.258E-02 0.283E-01
RMM: 10 -0.160912298472E+04 0.26086E-02 -0.13396E-03 2529 0.219E-02 0.165E-01
RMM: 11 -0.160912286384E+04 0.12089E-03 -0.68952E-04 2462 0.167E-02 0.145E-01
RMM: 12 -0.160912239996E+04 0.46387E-03 -0.27940E-04 2419 0.112E-02 0.685E-02
RMM: 13 -0.160912231149E+04 0.88479E-04 -0.85832E-05 2255 0.624E-03 0.358E-02
RMM: 14 -0.160912229921E+04 0.12279E-04 -0.30831E-05 1647 0.345E-03 0.226E-02
RMM: 15 -0.160912229516E+04 0.40420E-05 -0.12414E-05 1376 0.223E-03
2439 T= 1331. E= -.14735150E+04 F= -.16091223E+04 E0= -.16091068E+04 EK= 0.49367E+02 SP= 0.86E+02 SK= 0.12E-05
Information: wavefunction orthogonal band 1207 0.8888
Information: wavefunction orthogonal band 1209 0.8945
Information: wavefunction orthogonal band 1210 0.8723
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160934672066E+04 -0.22442E+00 -0.11931E+00 2420 0.787E-01 0.590E-01
RMM: 2 -0.160945426182E+04 -0.10754E+00 -0.29725E-01 2881 0.293E-01 0.164E+00
RMM: 3 -0.160946387738E+04 -0.96156E-02 -0.50336E-02 2629 0.126E-01 0.193E+00
RMM: 4 -0.160946583243E+04 -0.19551E-02 -0.31623E-02 2500 0.995E-02 0.162E+00
RMM: 5 -0.160938287824E+04 0.82954E-01 -0.12211E-02 2453 0.695E-02 0.703E-01
RMM: 6 -0.160941738892E+04 -0.34511E-01 -0.64863E-03 2566 0.421E-02 0.121E+00
RMM: 7 -0.160938582777E+04 0.31561E-01 -0.40241E-03 2512 0.341E-02 0.481E-01
RMM: 8 -0.160938325387E+04 0.25739E-02 -0.29606E-03 2573 0.294E-02 0.454E-01
RMM: 9 -0.160937756950E+04 0.56844E-02 -0.17350E-03 2526 0.249E-02 0.207E-01
RMM: 10 -0.160937744001E+04 0.12948E-03 -0.10529E-03 2508 0.203E-02 0.145E-01
RMM: 11 -0.160937751833E+04 -0.78316E-04 -0.58325E-04 2483 0.148E-02 0.125E-01
RMM: 12 -0.160937696644E+04 0.55189E-03 -0.24009E-04 2418 0.995E-03 0.581E-02
RMM: 13 -0.160937688614E+04 0.80306E-04 -0.73974E-05 2190 0.577E-03 0.350E-02
RMM: 14 -0.160937687474E+04 0.11393E-04 -0.30983E-05 1634 0.323E-03 0.231E-02
RMM: 15 -0.160937686980E+04 0.49494E-05 -0.12084E-05 1375 0.214E-03
2440 T= 1339. E= -.14735500E+04 F= -.16093769E+04 E0= -.16093623E+04 EK= 0.49658E+02 SP= 0.86E+02 SK= 0.85E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160965062523E+04 -0.27375E+00 -0.12999E+00 2420 0.825E-01 0.615E-01
RMM: 2 -0.160968575193E+04 -0.35127E-01 -0.30472E-01 2872 0.305E-01 0.568E-01
RMM: 3 -0.161035015798E+04 -0.66441E+00 -0.78325E-02 2580 0.151E-01 0.486E+00
RMM: 4 -0.160981371208E+04 0.53645E+00 -0.45207E-02 2475 0.120E-01 0.227E+00
RMM: 5 -0.160968434851E+04 0.12936E+00 -0.17064E-02 2463 0.843E-02 0.464E-01
RMM: 6 -0.160968577066E+04 -0.14222E-02 -0.85360E-03 2618 0.483E-02 0.418E-01
RMM: 7 -0.160971449999E+04 -0.28729E-01 -0.50001E-03 2511 0.365E-02 0.112E+00
RMM: 8 -0.160970169043E+04 0.12810E-01 -0.38990E-03 2605 0.304E-02 0.738E-01
RMM: 9 -0.160968336394E+04 0.18326E-01 -0.26384E-03 2593 0.286E-02 0.253E-01
RMM: 10 -0.160968241351E+04 0.95043E-03 -0.13481E-03 2504 0.233E-02 0.207E-01
RMM: 11 -0.160968220630E+04 0.20722E-03 -0.66549E-04 2457 0.171E-02 0.146E-01
RMM: 12 -0.160968192355E+04 0.28275E-03 -0.30124E-04 2407 0.117E-02 0.847E-02
RMM: 13 -0.160968183027E+04 0.93271E-04 -0.10461E-04 2296 0.698E-03 0.428E-02
RMM: 14 -0.160968181684E+04 0.13437E-04 -0.37523E-05 1730 0.385E-03 0.264E-02
RMM: 15 -0.160968181242E+04 0.44144E-05 -0.14819E-05 1398 0.242E-03
2441 T= 1352. E= -.14735644E+04 F= -.16096818E+04 E0= -.16096676E+04 EK= 0.50153E+02 SP= 0.86E+02 SK= 0.32E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160981883909E+04 -0.13702E+00 -0.15118E+00 2420 0.889E-01 0.645E-01
RMM: 2 -0.160985946436E+04 -0.40625E-01 -0.33776E-01 2849 0.326E-01 0.586E-01
RMM: 3 -0.161056165697E+04 -0.70219E+00 -0.87936E-02 2570 0.158E-01 0.504E+00
RMM: 4 -0.160997728162E+04 0.58438E+00 -0.43900E-02 2451 0.126E-01 0.163E+00
RMM: 5 -0.160998119288E+04 -0.39113E-02 -0.21263E-02 2548 0.828E-02 0.232E+00
RMM: 6 -0.160986191350E+04 0.11928E+00 -0.11164E-02 2507 0.578E-02 0.631E-01
RMM: 7 -0.160985739912E+04 0.45144E-02 -0.59455E-03 2544 0.439E-02 0.403E-01
RMM: 8 -0.160986195552E+04 -0.45564E-02 -0.32436E-03 2509 0.315E-02 0.434E-01
RMM: 9 -0.160985637776E+04 0.55778E-02 -0.21162E-03 2525 0.244E-02 0.354E-01
RMM: 10 -0.160985392129E+04 0.24565E-02 -0.13857E-03 2510 0.231E-02 0.212E-01
RMM: 11 -0.160985401146E+04 -0.90165E-04 -0.10494E-03 2551 0.200E-02 0.180E-01
RMM: 12 -0.160985348645E+04 0.52501E-03 -0.46260E-04 2459 0.142E-02 0.848E-02
RMM: 13 -0.160985338279E+04 0.10366E-03 -0.13206E-04 2327 0.775E-03 0.403E-02
RMM: 14 -0.160985336677E+04 0.16018E-04 -0.49964E-05 1850 0.420E-03 0.271E-02
RMM: 15 -0.160985336516E+04 0.16091E-05 -0.20980E-05 1517 0.277E-03
2442 T= 1366. E= -.14735505E+04 F= -.16098534E+04 E0= -.16098397E+04 EK= 0.50667E+02 SP= 0.86E+02 SK= 0.65E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160999636082E+04 -0.14299E+00 -0.16258E+00 2420 0.917E-01 0.677E-01
RMM: 2 -0.161003439780E+04 -0.38037E-01 -0.37956E-01 2873 0.338E-01 0.570E-01
RMM: 3 -0.161068640122E+04 -0.65200E+00 -0.94166E-02 2536 0.172E-01 0.537E+00
RMM: 4 -0.161018745939E+04 0.49894E+00 -0.48287E-02 2474 0.127E-01 0.218E+00
RMM: 5 -0.161012241063E+04 0.65049E-01 -0.22478E-02 2506 0.909E-02 0.203E+00
RMM: 6 -0.161008293595E+04 0.39475E-01 -0.12810E-02 2535 0.606E-02 0.982E-01
RMM: 7 -0.161004050374E+04 0.42432E-01 -0.65947E-03 2505 0.477E-02 0.465E-01
RMM: 8 -0.161005176270E+04 -0.11259E-01 -0.53893E-03 2583 0.377E-02 0.647E-01
RMM: 9 -0.161003638903E+04 0.15374E-01 -0.30933E-03 2556 0.307E-02 0.242E-01
RMM: 10 -0.161003641138E+04 -0.22351E-04 -0.13889E-03 2482 0.233E-02 0.236E-01
RMM: 11 -0.161003622736E+04 0.18402E-03 -0.11642E-03 2559 0.202E-02 0.184E-01
RMM: 12 -0.161003535701E+04 0.87035E-03 -0.50011E-04 2450 0.148E-02 0.757E-02
RMM: 13 -0.161003524351E+04 0.11351E-03 -0.14676E-04 2348 0.801E-03 0.493E-02
RMM: 14 -0.161003521811E+04 0.25402E-04 -0.57417E-05 1971 0.433E-03 0.294E-02
RMM: 15 -0.161003520528E+04 0.12823E-04 -0.19277E-05 1482 0.271E-03 0.212E-02
RMM: 16 -0.161003520029E+04 0.49919E-05 -0.84059E-06 1374 0.183E-03
2443 T= 1383. E= -.14735439E+04 F= -.16100352E+04 E0= -.16100234E+04 EK= 0.51301E+02 SP= 0.85E+02 SK= 0.11E+00
Information: wavefunction orthogonal band 1208 0.8751
Information: wavefunction orthogonal band 1210 0.8902
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161028189132E+04 -0.24669E+00 -0.15428E+00 2420 0.892E-01 0.664E-01
RMM: 2 -0.161032744336E+04 -0.45552E-01 -0.38545E-01 2902 0.330E-01 0.581E-01
RMM: 3 -0.161119057621E+04 -0.86313E+00 -0.97465E-02 2579 0.164E-01 0.553E+00
RMM: 4 -0.161044893123E+04 0.74164E+00 -0.48592E-02 2450 0.130E-01 0.182E+00
RMM: 5 -0.161052592886E+04 -0.76998E-01 -0.27966E-02 2537 0.911E-02 0.296E+00
RMM: 6 -0.161033982362E+04 0.18611E+00 -0.16187E-02 2512 0.713E-02 0.910E-01
RMM: 7 -0.161032429564E+04 0.15528E-01 -0.61993E-03 2457 0.519E-02 0.375E-01
RMM: 8 -0.161033182126E+04 -0.75256E-02 -0.37034E-03 2540 0.330E-02 0.531E-01
RMM: 9 -0.161032401105E+04 0.78102E-02 -0.24549E-03 2536 0.265E-02 0.264E-01
RMM: 10 -0.161032305617E+04 0.95488E-03 -0.12213E-03 2482 0.218E-02 0.208E-01
RMM: 11 -0.161032272614E+04 0.33003E-03 -0.77355E-04 2487 0.178E-02 0.134E-01
RMM: 12 -0.161032240734E+04 0.31881E-03 -0.34923E-04 2453 0.120E-02 0.908E-02
RMM: 13 -0.161032222207E+04 0.18527E-03 -0.13951E-04 2365 0.736E-03 0.519E-02
RMM: 14 -0.161032215686E+04 0.65212E-04 -0.48065E-05 1814 0.419E-03 0.298E-02
RMM: 15 -0.161032214694E+04 0.99181E-05 -0.22253E-05 1552 0.280E-03
2444 T= 1405. E= -.14735728E+04 F= -.16103221E+04 E0= -.16103137E+04 EK= 0.52110E+02 SP= 0.84E+02 SK= 0.15E+00
Information: wavefunction orthogonal band 1205 0.8637
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161042639920E+04 -0.10424E+00 -0.15122E+00 2420 0.888E-01 0.664E-01
RMM: 2 -0.161046812855E+04 -0.41729E-01 -0.36562E-01 2887 0.327E-01 0.506E-01
RMM: 3 -0.161130624284E+04 -0.83811E+00 -0.95392E-02 2576 0.161E-01 0.483E+00
RMM: 4 -0.161060218042E+04 0.70406E+00 -0.49979E-02 2460 0.129E-01 0.214E+00
RMM: 5 -0.161063520684E+04 -0.33026E-01 -0.28406E-02 2563 0.925E-02 0.258E+00
RMM: 6 -0.161047771064E+04 0.15750E+00 -0.13551E-02 2496 0.642E-02 0.932E-01
RMM: 7 -0.161046670121E+04 0.11009E-01 -0.65299E-03 2490 0.504E-02 0.393E-01
RMM: 8 -0.161046557939E+04 0.11218E-02 -0.29053E-03 2516 0.310E-02 0.298E-01
RMM: 9 -0.161046479423E+04 0.78515E-03 -0.14694E-03 2446 0.247E-02 0.237E-01
RMM: 10 -0.161046713389E+04 -0.23397E-02 -0.16086E-03 2594 0.223E-02 0.303E-01
RMM: 11 -0.161046746423E+04 -0.33034E-03 -0.15665E-03 2656 0.205E-02 0.265E-01
RMM: 12 -0.161046449833E+04 0.29659E-02 -0.70756E-04 2545 0.149E-02 0.106E-01
RMM: 13 -0.161046421556E+04 0.28277E-03 -0.19891E-04 2354 0.922E-03 0.458E-02
RMM: 14 -0.161046420704E+04 0.85139E-05 -0.70474E-05 2091 0.501E-03
2445 T= 1425. E= -.14735876E+04 F= -.16104642E+04 E0= -.16104605E+04 EK= 0.52879E+02 SP= 0.84E+02 SK= 0.19E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161028537813E+04 0.17884E+00 -0.16333E+00 2420 0.926E-01 0.701E-01
RMM: 2 -0.161035193440E+04 -0.66556E-01 -0.36550E-01 2848 0.338E-01 0.125E+00
RMM: 3 -0.161069388733E+04 -0.34195E+00 -0.79393E-02 2578 0.155E-01 0.387E+00
RMM: 4 -0.161051304173E+04 0.18085E+00 -0.48902E-02 2532 0.119E-01 0.280E+00
RMM: 5 -0.161046089305E+04 0.52149E-01 -0.25160E-02 2506 0.894E-02 0.190E+00
RMM: 6 -0.161035735981E+04 0.10353E+00 -0.14715E-02 2520 0.670E-02 0.831E-01
RMM: 7 -0.161032589499E+04 0.31465E-01 -0.71437E-03 2495 0.496E-02 0.372E-01
RMM: 8 -0.161034057750E+04 -0.14683E-01 -0.62169E-03 2570 0.400E-02 0.667E-01
RMM: 9 -0.161032419099E+04 0.16387E-01 -0.33698E-03 2535 0.318E-02 0.315E-01
RMM: 10 -0.161032362774E+04 0.56325E-03 -0.17480E-03 2499 0.261E-02 0.245E-01
RMM: 11 -0.161032375673E+04 -0.12899E-03 -0.13644E-03 2561 0.210E-02 0.193E-01
RMM: 12 -0.161032253520E+04 0.12215E-02 -0.58922E-04 2473 0.150E-02 0.935E-02
RMM: 13 -0.161032236548E+04 0.16972E-03 -0.17099E-04 2370 0.874E-03 0.428E-02
RMM: 14 -0.161032233987E+04 0.25609E-04 -0.68265E-05 2054 0.472E-03 0.302E-02
RMM: 15 -0.161032233071E+04 0.91556E-05 -0.24091E-05 1573 0.299E-03
2446 T= 1441. E= -.14735824E+04 F= -.16103223E+04 E0= -.16103264E+04 EK= 0.53458E+02 SP= 0.83E+02 SK= 0.22E+00
Information: wavefunction orthogonal band 1210 0.8757
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161005108719E+04 0.27125E+00 -0.16750E+00 2420 0.928E-01 0.659E-01
RMM: 2 -0.161014287399E+04 -0.91787E-01 -0.39067E-01 2862 0.346E-01 0.152E+00
RMM: 3 -0.161027091970E+04 -0.12805E+00 -0.70562E-02 2606 0.148E-01 0.263E+00
RMM: 4 -0.161019707450E+04 0.73845E-01 -0.34505E-02 2487 0.111E-01 0.246E+00
RMM: 5 -0.161020562456E+04 -0.85501E-02 -0.21170E-02 2519 0.801E-02 0.194E+00
RMM: 6 -0.161011507915E+04 0.90545E-01 -0.11695E-02 2506 0.632E-02 0.717E-01
RMM: 7 -0.161009559531E+04 0.19484E-01 -0.47124E-03 2461 0.427E-02 0.406E-01
RMM: 8 -0.161010578257E+04 -0.10187E-01 -0.48205E-03 2582 0.363E-02 0.590E-01
RMM: 9 -0.161009449989E+04 0.11283E-01 -0.38452E-03 2603 0.321E-02 0.316E-01
RMM: 10 -0.161009142144E+04 0.30784E-02 -0.16689E-03 2484 0.259E-02 0.201E-01
RMM: 11 -0.161009101938E+04 0.40206E-03 -0.77915E-04 2431 0.188E-02 0.125E-01
RMM: 12 -0.161009087839E+04 0.14100E-03 -0.30277E-04 2412 0.119E-02 0.792E-02
RMM: 13 -0.161009078354E+04 0.94849E-04 -0.98917E-05 2304 0.667E-03 0.402E-02
RMM: 14 -0.161009077194E+04 0.11599E-04 -0.40012E-05 1720 0.370E-03 0.246E-02
RMM: 15 -0.161009077095E+04 0.98703E-06 -0.15762E-05 1412 0.241E-03
2447 T= 1456. E= -.14735655E+04 F= -.16100908E+04 E0= -.16101060E+04 EK= 0.54018E+02 SP= 0.82E+02 SK= 0.25E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160999068736E+04 0.10008E+00 -0.16072E+00 2420 0.898E-01 0.622E-01
RMM: 2 -0.161004329610E+04 -0.52609E-01 -0.40370E-01 2889 0.340E-01 0.768E-01
RMM: 3 -0.161043142871E+04 -0.38813E+00 -0.77338E-02 2560 0.155E-01 0.379E+00
RMM: 4 -0.161006137729E+04 0.37005E+00 -0.31653E-02 2454 0.111E-01 0.113E+00
RMM: 5 -0.161012627195E+04 -0.64895E-01 -0.17493E-02 2574 0.736E-02 0.190E+00
RMM: 6 -0.161005725945E+04 0.69013E-01 -0.85323E-03 2519 0.495E-02 0.806E-01
RMM: 7 -0.161003675500E+04 0.20504E-01 -0.40487E-03 2508 0.377E-02 0.367E-01
RMM: 8 -0.161004541468E+04 -0.86597E-02 -0.42123E-03 2607 0.328E-02 0.506E-01
RMM: 9 -0.161003490427E+04 0.10510E-01 -0.23203E-03 2547 0.259E-02 0.283E-01
RMM: 10 -0.161003388216E+04 0.10221E-02 -0.13581E-03 2516 0.225E-02 0.176E-01
RMM: 11 -0.161003425322E+04 -0.37106E-03 -0.87759E-04 2511 0.184E-02 0.147E-01
RMM: 12 -0.161003357380E+04 0.67942E-03 -0.39752E-04 2468 0.125E-02 0.858E-02
RMM: 13 -0.161003339582E+04 0.17798E-03 -0.11128E-04 2303 0.714E-03 0.398E-02
RMM: 14 -0.161003338525E+04 0.10564E-04 -0.37290E-05 1714 0.378E-03 0.285E-02
RMM: 15 -0.161003337897E+04 0.62795E-05 -0.15798E-05 1409 0.246E-03
2448 T= 1477. E= -.14735605E+04 F= -.16100334E+04 E0= -.16100591E+04 EK= 0.54790E+02 SP= 0.81E+02 SK= 0.27E+00
Information: wavefunction orthogonal band 1201 0.8992
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161018773306E+04 -0.15435E+00 -0.16384E+00 2420 0.909E-01 0.673E-01
RMM: 2 -0.161025804460E+04 -0.70312E-01 -0.41692E-01 2897 0.342E-01 0.996E-01
RMM: 3 -0.161053257070E+04 -0.27453E+00 -0.76599E-02 2602 0.152E-01 0.326E+00
RMM: 4 -0.161032288976E+04 0.20968E+00 -0.39515E-02 2470 0.116E-01 0.148E+00
RMM: 5 -0.161033871590E+04 -0.15826E-01 -0.18825E-02 2524 0.784E-02 0.189E+00
RMM: 6 -0.161024641488E+04 0.92301E-01 -0.94396E-03 2561 0.518E-02 0.819E-01
RMM: 7 -0.161023353162E+04 0.12883E-01 -0.58413E-03 2506 0.457E-02 0.398E-01
RMM: 8 -0.161024041335E+04 -0.68817E-02 -0.42671E-03 2590 0.338E-02 0.540E-01
RMM: 9 -0.161023422493E+04 0.61884E-02 -0.35298E-03 2606 0.310E-02 0.335E-01
RMM: 10 -0.161023102556E+04 0.31994E-02 -0.16808E-03 2501 0.254E-02 0.195E-01
RMM: 11 -0.161023089276E+04 0.13279E-03 -0.91515E-04 2472 0.199E-02 0.148E-01
RMM: 12 -0.161023069305E+04 0.19971E-03 -0.37557E-04 2432 0.132E-02 0.902E-02
RMM: 13 -0.161023051001E+04 0.18304E-03 -0.11284E-04 2305 0.726E-03 0.399E-02
RMM: 14 -0.161023048542E+04 0.24595E-04 -0.38695E-05 1722 0.382E-03 0.212E-02
RMM: 15 -0.161023048474E+04 0.67225E-06 -0.14720E-05 1397 0.233E-03
2449 T= 1505. E= -.14735644E+04 F= -.16102305E+04 E0= -.16102619E+04 EK= 0.55842E+02 SP= 0.81E+02 SK= 0.27E+00
Information: wavefunction orthogonal band 1210 0.8577
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161065985729E+04 -0.42937E+00 -0.16493E+00 2420 0.915E-01 0.705E-01
RMM: 2 -0.161072671206E+04 -0.66855E-01 -0.41791E-01 2886 0.339E-01 0.884E-01
RMM: 3 -0.161113915744E+04 -0.41245E+00 -0.82892E-02 2594 0.155E-01 0.382E+00
RMM: 4 -0.161089570153E+04 0.24346E+00 -0.55748E-02 2480 0.132E-01 0.215E+00
RMM: 5 -0.161091530971E+04 -0.19608E-01 -0.30734E-02 2528 0.955E-02 0.287E+00
RMM: 6 -0.161072208374E+04 0.19323E+00 -0.16273E-02 2495 0.723E-02 0.913E-01
RMM: 7 -0.161070618299E+04 0.15901E-01 -0.76446E-03 2514 0.524E-02 0.366E-01
RMM: 8 -0.161071644048E+04 -0.10257E-01 -0.60683E-03 2560 0.396E-02 0.558E-01
RMM: 9 -0.161070459723E+04 0.11843E-01 -0.32875E-03 2527 0.311E-02 0.346E-01
RMM: 10 -0.161070307844E+04 0.15188E-02 -0.17571E-03 2490 0.262E-02 0.193E-01
RMM: 11 -0.161070371426E+04 -0.63582E-03 -0.12279E-03 2517 0.211E-02 0.200E-01
RMM: 12 -0.161070264103E+04 0.10732E-02 -0.61328E-04 2481 0.151E-02 0.103E-01
RMM: 13 -0.161070241138E+04 0.22965E-03 -0.18763E-04 2367 0.941E-03 0.495E-02
RMM: 14 -0.161070237077E+04 0.40613E-04 -0.59620E-05 2004 0.488E-03 0.287E-02
RMM: 15 -0.161070236546E+04 0.53012E-05 -0.22167E-05 1542 0.279E-03
2450 T= 1541. E= -.14735738E+04 F= -.16107024E+04 E0= -.16107335E+04 EK= 0.57176E+02 SP= 0.80E+02 SK= 0.26E+00
Information: wavefunction orthogonal band 1208 0.8878
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161130661864E+04 -0.60425E+00 -0.16277E+00 2420 0.892E-01 0.682E-01
RMM: 2 -0.161170387613E+04 -0.39726E+00 -0.46986E-01 2866 0.346E-01 0.349E+00
RMM: 3 -0.161138892720E+04 0.31495E+00 -0.78749E-02 2556 0.160E-01 0.136E+00
RMM: 4 -0.161146137562E+04 -0.72448E-01 -0.45109E-02 2596 0.114E-01 0.141E+00
RMM: 5 -0.161135963440E+04 0.10174E+00 -0.16327E-02 2456 0.755E-02 0.577E-01
RMM: 6 -0.161141775966E+04 -0.58125E-01 -0.95857E-03 2613 0.471E-02 0.142E+00
RMM: 7 -0.161135816674E+04 0.59593E-01 -0.51740E-03 2510 0.387E-02 0.541E-01
RMM: 8 -0.161136604129E+04 -0.78746E-02 -0.48633E-03 2642 0.350E-02 0.572E-01
RMM: 9 -0.161135419564E+04 0.11846E-01 -0.27403E-03 2544 0.303E-02 0.235E-01
RMM: 10 -0.161135397069E+04 0.22495E-03 -0.14841E-03 2513 0.231E-02 0.177E-01
RMM: 11 -0.161135331411E+04 0.65658E-03 -0.70060E-04 2462 0.171E-02 0.135E-01
RMM: 12 -0.161135308481E+04 0.22930E-03 -0.25715E-04 2392 0.109E-02 0.743E-02
RMM: 13 -0.161135300078E+04 0.84022E-04 -0.81758E-05 2235 0.606E-03 0.358E-02
RMM: 14 -0.161135298698E+04 0.13808E-04 -0.32124E-05 1668 0.353E-03 0.277E-02
RMM: 15 -0.161135297897E+04 0.80094E-05 -0.15751E-05 1421 0.247E-03
2451 T= 1581. E= -.14736029E+04 F= -.16113530E+04 E0= -.16113794E+04 EK= 0.58652E+02 SP= 0.79E+02 SK= 0.22E+00
Information: wavefunction orthogonal band 1206 0.8976
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161178609532E+04 -0.43311E+00 -0.16566E+00 2420 0.901E-01 0.687E-01
RMM: 2 -0.161198725364E+04 -0.20116E+00 -0.45463E-01 2881 0.345E-01 0.237E+00
RMM: 3 -0.161191191763E+04 0.75336E-01 -0.71799E-02 2585 0.152E-01 0.183E+00
RMM: 4 -0.161195409033E+04 -0.42173E-01 -0.32280E-02 2575 0.100E-01 0.158E+00
RMM: 5 -0.161188846074E+04 0.65630E-01 -0.13416E-02 2481 0.647E-02 0.158E+00
RMM: 6 -0.161184026151E+04 0.48199E-01 -0.91336E-03 2514 0.544E-02 0.593E-01
RMM: 7 -0.161183659005E+04 0.36715E-02 -0.39127E-03 2488 0.378E-02 0.403E-01
RMM: 8 -0.161184587584E+04 -0.92858E-02 -0.44752E-03 2618 0.330E-02 0.543E-01
RMM: 9 -0.161183307441E+04 0.12801E-01 -0.24887E-03 2539 0.287E-02 0.236E-01
RMM: 10 -0.161183291138E+04 0.16303E-03 -0.14320E-03 2503 0.232E-02 0.169E-01
RMM: 11 -0.161183265914E+04 0.25224E-03 -0.70793E-04 2467 0.172E-02 0.127E-01
RMM: 12 -0.161183232037E+04 0.33877E-03 -0.25989E-04 2433 0.106E-02 0.707E-02
RMM: 13 -0.161183222159E+04 0.98775E-04 -0.82842E-05 2253 0.600E-03 0.353E-02
RMM: 14 -0.161183220380E+04 0.17794E-04 -0.39072E-05 1696 0.366E-03 0.240E-02
RMM: 15 -0.161183219787E+04 0.59284E-05 -0.16927E-05 1421 0.253E-03
2452 T= 1615. E= -.14736330E+04 F= -.16118322E+04 E0= -.16118515E+04 EK= 0.59897E+02 SP= 0.78E+02 SK= 0.18E+00
Information: wavefunction orthogonal band 1210 0.8973
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161172332182E+04 0.10888E+00 -0.17368E+00 2420 0.944E-01 0.761E-01
RMM: 2 -0.161178777061E+04 -0.64449E-01 -0.44012E-01 2868 0.349E-01 0.100E+00
RMM: 3 -0.161238607540E+04 -0.59830E+00 -0.92346E-02 2557 0.168E-01 0.486E+00
RMM: 4 -0.161192867784E+04 0.45740E+00 -0.54383E-02 2461 0.136E-01 0.296E+00
RMM: 5 -0.161191509161E+04 0.13586E-01 -0.27283E-02 2502 0.983E-02 0.191E+00
RMM: 6 -0.161179122525E+04 0.12387E+00 -0.12997E-02 2515 0.641E-02 0.736E-01
RMM: 7 -0.161177222020E+04 0.19005E-01 -0.67204E-03 2480 0.500E-02 0.436E-01
RMM: 8 -0.161178183261E+04 -0.96124E-02 -0.46452E-03 2519 0.372E-02 0.553E-01
RMM: 9 -0.161177008200E+04 0.11751E-01 -0.25929E-03 2506 0.283E-02 0.267E-01
RMM: 10 -0.161176945870E+04 0.62330E-03 -0.18135E-03 2525 0.254E-02 0.260E-01
RMM: 11 -0.161176863102E+04 0.82768E-03 -0.10174E-03 2478 0.211E-02 0.163E-01
RMM: 12 -0.161176845155E+04 0.17948E-03 -0.41686E-04 2439 0.136E-02 0.951E-02
RMM: 13 -0.161176829513E+04 0.15642E-03 -0.14206E-04 2327 0.786E-03 0.441E-02
RMM: 14 -0.161176828807E+04 0.70656E-05 -0.61831E-05 2002 0.436E-03
2453 T= 1631. E= -.14736436E+04 F= -.16117683E+04 E0= -.16117804E+04 EK= 0.60517E+02 SP= 0.77E+02 SK= 0.12E+00
Information: wavefunction orthogonal band 1207 0.8813
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161097077230E+04 0.79752E+00 -0.17484E+00 2420 0.961E-01 0.786E-01
RMM: 2 -0.161104922650E+04 -0.78454E-01 -0.42344E-01 2863 0.352E-01 0.140E+00
RMM: 3 -0.161152451773E+04 -0.47529E+00 -0.96110E-02 2535 0.174E-01 0.459E+00
RMM: 4 -0.161136853688E+04 0.15598E+00 -0.77186E-02 2573 0.140E-01 0.310E+00
RMM: 5 -0.161131549871E+04 0.53038E-01 -0.41729E-02 2507 0.115E-01 0.287E+00
RMM: 6 -0.161104749585E+04 0.26800E+00 -0.20432E-02 2501 0.797E-02 0.947E-01
RMM: 7 -0.161102031944E+04 0.27176E-01 -0.10986E-02 2508 0.609E-02 0.418E-01
RMM: 8 -0.161103642974E+04 -0.16110E-01 -0.77443E-03 2564 0.434E-02 0.738E-01
RMM: 9 -0.161101552201E+04 0.20908E-01 -0.36329E-03 2485 0.348E-02 0.271E-01
RMM: 10 -0.161101539221E+04 0.12980E-03 -0.19565E-03 2499 0.273E-02 0.217E-01
RMM: 11 -0.161101570649E+04 -0.31428E-03 -0.12441E-03 2489 0.218E-02 0.192E-01
RMM: 12 -0.161101477481E+04 0.93168E-03 -0.60380E-04 2466 0.154E-02 0.976E-02
RMM: 13 -0.161101453014E+04 0.24467E-03 -0.17564E-04 2343 0.887E-03 0.559E-02
RMM: 14 -0.161101448123E+04 0.48916E-04 -0.74931E-05 2157 0.520E-03 0.364E-02
RMM: 15 -0.161101447380E+04 0.74291E-05 -0.32352E-05 1639 0.344E-03
2454 T= 1627. E= -.14736319E+04 F= -.16110145E+04 E0= -.16110220E+04 EK= 0.60342E+02 SP= 0.77E+02 SK= 0.79E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160966494986E+04 0.13495E+01 -0.18523E+00 2420 0.974E-01 0.726E-01
RMM: 2 -0.160977515877E+04 -0.11021E+00 -0.46338E-01 2872 0.362E-01 0.143E+00
RMM: 3 -0.160997574968E+04 -0.20059E+00 -0.82381E-02 2596 0.159E-01 0.316E+00
RMM: 4 -0.161012358708E+04 -0.14784E+00 -0.60658E-02 2511 0.132E-01 0.336E+00
RMM: 5 -0.160983280680E+04 0.29078E+00 -0.30027E-02 2508 0.970E-02 0.194E+00
RMM: 6 -0.160972702683E+04 0.10578E+00 -0.16535E-02 2497 0.746E-02 0.752E-01
RMM: 7 -0.160971929690E+04 0.77299E-02 -0.72752E-03 2521 0.494E-02 0.437E-01
RMM: 8 -0.160973040947E+04 -0.11113E-01 -0.56216E-03 2558 0.368E-02 0.671E-01
RMM: 9 -0.160971421741E+04 0.16192E-01 -0.30838E-03 2518 0.322E-02 0.292E-01
RMM: 10 -0.160971353309E+04 0.68432E-03 -0.19033E-03 2503 0.273E-02 0.200E-01
RMM: 11 -0.160971343517E+04 0.97916E-04 -0.11359E-03 2478 0.221E-02 0.155E-01
RMM: 12 -0.160971313994E+04 0.29523E-03 -0.44067E-04 2432 0.144E-02 0.107E-01
RMM: 13 -0.160971298174E+04 0.15820E-03 -0.15730E-04 2328 0.836E-03 0.508E-02
RMM: 14 -0.160971295675E+04 0.24996E-04 -0.61432E-05 2041 0.474E-03 0.279E-02
RMM: 15 -0.160971295008E+04 0.66711E-05 -0.29805E-05 1643 0.317E-03
2455 T= 1604. E= -.14735992E+04 F= -.16097130E+04 E0= -.16097176E+04 EK= 0.59511E+02 SP= 0.77E+02 SK= 0.47E-01
Information: wavefunction orthogonal band 1209 0.8680
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160821528995E+04 0.14977E+01 -0.18689E+00 2420 0.976E-01 0.738E-01
RMM: 2 -0.160831509527E+04 -0.99805E-01 -0.46869E-01 2883 0.363E-01 0.149E+00
RMM: 3 -0.160854453964E+04 -0.22944E+00 -0.80085E-02 2600 0.159E-01 0.334E+00
RMM: 4 -0.160830065198E+04 0.24389E+00 -0.31561E-02 2476 0.112E-01 0.129E+00
RMM: 5 -0.160846738454E+04 -0.16673E+00 -0.22515E-02 2528 0.806E-02 0.263E+00
RMM: 6 -0.160826993282E+04 0.19745E+00 -0.11569E-02 2490 0.637E-02 0.519E-01
RMM: 7 -0.160827609117E+04 -0.61583E-02 -0.57846E-03 2523 0.432E-02 0.585E-01
RMM: 8 -0.160826960270E+04 0.64885E-02 -0.34634E-03 2498 0.341E-02 0.410E-01
RMM: 9 -0.160827153752E+04 -0.19348E-02 -0.33469E-03 2626 0.286E-02 0.456E-01
RMM: 10 -0.160826408992E+04 0.74476E-02 -0.22110E-03 2572 0.271E-02 0.215E-01
RMM: 11 -0.160826405855E+04 0.31369E-04 -0.11970E-03 2505 0.211E-02 0.180E-01
RMM: 12 -0.160826334017E+04 0.71839E-03 -0.44587E-04 2442 0.141E-02 0.787E-02
RMM: 13 -0.160826321778E+04 0.12238E-03 -0.13709E-04 2323 0.786E-03 0.527E-02
RMM: 14 -0.160826318202E+04 0.35759E-04 -0.51806E-05 1940 0.456E-03 0.321E-02
RMM: 15 -0.160826317294E+04 0.90817E-05 -0.22884E-05 1550 0.284E-03
2456 T= 1575. E= -.14735620E+04 F= -.16082632E+04 E0= -.16082643E+04 EK= 0.58429E+02 SP= 0.76E+02 SK= 0.28E-01
Information: wavefunction orthogonal band 1210 0.8854
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160699039466E+04 0.12728E+01 -0.18588E+00 2420 0.977E-01 0.770E-01
RMM: 2 -0.160715926945E+04 -0.16887E+00 -0.46614E-01 2877 0.363E-01 0.209E+00
RMM: 3 -0.160719252285E+04 -0.33253E-01 -0.80335E-02 2577 0.161E-01 0.247E+00
RMM: 4 -0.160785983071E+04 -0.66731E+00 -0.80471E-02 2516 0.150E-01 0.602E+00
RMM: 5 -0.160715081133E+04 0.70902E+00 -0.43833E-02 2507 0.120E-01 0.145E+00
RMM: 6 -0.160705276685E+04 0.98044E-01 -0.15796E-02 2486 0.791E-02 0.618E-01
RMM: 7 -0.160704944050E+04 0.33264E-02 -0.77363E-03 2511 0.504E-02 0.567E-01
RMM: 8 -0.160705547219E+04 -0.60317E-02 -0.63974E-03 2560 0.410E-02 0.662E-01
RMM: 9 -0.160703986506E+04 0.15607E-01 -0.30149E-03 2499 0.325E-02 0.241E-01
RMM: 10 -0.160703979313E+04 0.71929E-04 -0.16319E-03 2478 0.256E-02 0.228E-01
RMM: 11 -0.160703958792E+04 0.20521E-03 -0.11682E-03 2523 0.211E-02 0.187E-01
RMM: 12 -0.160703890561E+04 0.68231E-03 -0.48346E-04 2435 0.147E-02 0.827E-02
RMM: 13 -0.160703883267E+04 0.72937E-04 -0.15624E-04 2327 0.820E-03 0.512E-02
RMM: 14 -0.160703879790E+04 0.34771E-04 -0.54282E-05 1892 0.443E-03 0.268E-02
RMM: 15 -0.160703879183E+04 0.60719E-05 -0.23757E-05 1565 0.287E-03
2457 T= 1549. E= -.14735493E+04 F= -.16070388E+04 E0= -.16070360E+04 EK= 0.57470E+02 SP= 0.76E+02 SK= 0.18E-01
Information: wavefunction orthogonal band 1209 0.8765
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160612505601E+04 0.91374E+00 -0.19103E+00 2420 0.100E+00 0.777E-01
RMM: 2 -0.160636350829E+04 -0.23845E+00 -0.46443E-01 2865 0.367E-01 0.245E+00
RMM: 3 -0.160628801655E+04 0.75492E-01 -0.80381E-02 2624 0.159E-01 0.231E+00
RMM: 4 -0.160636136438E+04 -0.73348E-01 -0.66218E-02 2532 0.134E-01 0.194E+00
RMM: 5 -0.160619261637E+04 0.16875E+00 -0.24888E-02 2461 0.958E-02 0.120E+00
RMM: 6 -0.160625500245E+04 -0.62386E-01 -0.12904E-02 2545 0.588E-02 0.163E+00
RMM: 7 -0.160617900338E+04 0.75999E-01 -0.77418E-03 2514 0.485E-02 0.477E-01
RMM: 8 -0.160618876851E+04 -0.97651E-02 -0.61786E-03 2594 0.398E-02 0.672E-01
RMM: 9 -0.160617096242E+04 0.17806E-01 -0.34119E-03 2528 0.332E-02 0.280E-01
RMM: 10 -0.160617070292E+04 0.25950E-03 -0.19885E-03 2504 0.282E-02 0.227E-01
RMM: 11 -0.160617026946E+04 0.43346E-03 -0.95473E-04 2455 0.204E-02 0.135E-01
RMM: 12 -0.160617001320E+04 0.25626E-03 -0.39855E-04 2436 0.128E-02 0.798E-02
RMM: 13 -0.160616985854E+04 0.15466E-03 -0.13202E-04 2335 0.738E-03 0.449E-02
RMM: 14 -0.160616982751E+04 0.31024E-04 -0.74628E-05 2113 0.459E-03 0.298E-02
RMM: 15 -0.160616981758E+04 0.99317E-05 -0.28354E-05 1644 0.310E-03
2458 T= 1531. E= -.14735405E+04 F= -.16061698E+04 E0= -.16061643E+04 EK= 0.56812E+02 SP= 0.76E+02 SK= 0.12E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160562983429E+04 0.53999E+00 -0.19452E+00 2420 0.100E+00 0.849E-01
RMM: 2 -0.160568610849E+04 -0.56274E-01 -0.49271E-01 2874 0.367E-01 0.809E-01
RMM: 3 -0.160708197465E+04 -0.13959E+01 -0.13205E-01 2561 0.195E-01 0.709E+00
RMM: 4 -0.160575472618E+04 0.13272E+01 -0.61633E-02 2446 0.151E-01 0.146E+00
RMM: 5 -0.160587095891E+04 -0.11623E+00 -0.31110E-02 2553 0.974E-02 0.256E+00
RMM: 6 -0.160570134863E+04 0.16961E+00 -0.17911E-02 2501 0.748E-02 0.100E+00
RMM: 7 -0.160568421935E+04 0.17129E-01 -0.72173E-03 2478 0.520E-02 0.547E-01
RMM: 8 -0.160568796735E+04 -0.37480E-02 -0.40535E-03 2502 0.368E-02 0.490E-01
RMM: 9 -0.160568207583E+04 0.58915E-02 -0.30401E-03 2553 0.286E-02 0.338E-01
RMM: 10 -0.160567912165E+04 0.29542E-02 -0.21295E-03 2544 0.271E-02 0.251E-01
RMM: 11 -0.160567872252E+04 0.39913E-03 -0.13023E-03 2514 0.223E-02 0.200E-01
RMM: 12 -0.160567819892E+04 0.52360E-03 -0.62321E-04 2467 0.163E-02 0.109E-01
RMM: 13 -0.160567800029E+04 0.19863E-03 -0.21724E-04 2382 0.969E-03 0.671E-02
RMM: 14 -0.160567792123E+04 0.79059E-04 -0.78021E-05 2199 0.549E-03 0.379E-02
RMM: 15 -0.160567790135E+04 0.19874E-04 -0.31139E-05 1645 0.328E-03 0.249E-02
RMM: 16 -0.160567789451E+04 0.68489E-05 -0.12891E-05 1377 0.226E-03
2459 T= 1522. E= -.14735546E+04 F= -.16056779E+04 E0= -.16056712E+04 EK= 0.56478E+02 SP= 0.76E+02 SK= 0.91E-02
Information: wavefunction orthogonal band 1206 0.8785
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160528169166E+04 0.39621E+00 -0.19599E+00 2420 0.101E+00 0.808E-01
RMM: 2 -0.160537286755E+04 -0.91176E-01 -0.49936E-01 2870 0.368E-01 0.135E+00
RMM: 3 -0.160589387089E+04 -0.52100E+00 -0.10084E-01 2562 0.176E-01 0.470E+00
RMM: 4 -0.160569502913E+04 0.19884E+00 -0.71324E-02 2502 0.147E-01 0.411E+00
RMM: 5 -0.160550723757E+04 0.18779E+00 -0.36073E-02 2505 0.110E-01 0.174E+00
RMM: 6 -0.160535077036E+04 0.15647E+00 -0.14409E-02 2502 0.713E-02 0.703E-01
RMM: 7 -0.160533717214E+04 0.13598E-01 -0.75668E-03 2513 0.502E-02 0.426E-01
RMM: 8 -0.160533755756E+04 -0.38542E-03 -0.27556E-03 2460 0.322E-02 0.350E-01
RMM: 9 -0.160534058574E+04 -0.30282E-02 -0.26233E-03 2568 0.263E-02 0.414E-01
RMM: 10 -0.160533594728E+04 0.46385E-02 -0.21845E-03 2585 0.260E-02 0.249E-01
RMM: 11 -0.160533472993E+04 0.12173E-02 -0.11287E-03 2493 0.214E-02 0.167E-01
RMM: 12 -0.160533437794E+04 0.35199E-03 -0.50027E-04 2454 0.146E-02 0.975E-02
RMM: 13 -0.160533412703E+04 0.25091E-03 -0.15762E-04 2346 0.832E-03 0.507E-02
RMM: 14 -0.160533409195E+04 0.35075E-04 -0.55449E-05 1965 0.466E-03 0.322E-02
RMM: 15 -0.160533409383E+04 -0.18744E-05 -0.32676E-05 1660 0.335E-03
2460 T= 1517. E= -.14735692E+04 F= -.16053341E+04 E0= -.16053264E+04 EK= 0.56270E+02 SP= 0.75E+02 SK= 0.72E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160483656800E+04 0.49752E+00 -0.20738E+00 2420 0.104E+00 0.862E-01
RMM: 2 -0.160490043010E+04 -0.63862E-01 -0.50895E-01 2862 0.380E-01 0.854E-01
RMM: 3 -0.160633918161E+04 -0.14388E+01 -0.14644E-01 2553 0.205E-01 0.754E+00
RMM: 4 -0.160508536505E+04 0.12538E+01 -0.84685E-02 2480 0.166E-01 0.283E+00
RMM: 5 -0.160504757254E+04 0.37793E-01 -0.36679E-02 2499 0.116E-01 0.222E+00
RMM: 6 -0.160495962050E+04 0.87952E-01 -0.19766E-02 2530 0.739E-02 0.125E+00
RMM: 7 -0.160489230111E+04 0.67319E-01 -0.10635E-02 2489 0.611E-02 0.445E-01
RMM: 8 -0.160489527906E+04 -0.29779E-02 -0.44124E-03 2467 0.407E-02 0.530E-01
RMM: 9 -0.160489660791E+04 -0.13289E-02 -0.34837E-03 2539 0.317E-02 0.454E-01
RMM: 10 -0.160489117742E+04 0.54305E-02 -0.24523E-03 2539 0.278E-02 0.276E-01
RMM: 11 -0.160489045607E+04 0.72135E-03 -0.16890E-03 2540 0.246E-02 0.245E-01
RMM: 12 -0.160488919418E+04 0.12619E-02 -0.10260E-03 2520 0.190E-02 0.138E-01
RMM: 13 -0.160488870508E+04 0.48910E-03 -0.29902E-04 2416 0.117E-02 0.656E-02
RMM: 14 -0.160488867745E+04 0.27627E-04 -0.95777E-05 2292 0.619E-03 0.502E-02
RMM: 15 -0.160488865561E+04 0.21838E-04 -0.40706E-05 1741 0.384E-03 0.326E-02
RMM: 16 -0.160488865571E+04 -0.10197E-06 -0.24713E-05 1571 0.301E-03
2461 T= 1509. E= -.14735517E+04 F= -.16048887E+04 E0= -.16048805E+04 EK= 0.55976E+02 SP= 0.75E+02 SK= 0.60E-02
Information: wavefunction orthogonal band 1209 0.8795
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160442745786E+04 0.46120E+00 -0.21086E+00 2420 0.105E+00 0.833E-01
RMM: 2 -0.160464882215E+04 -0.22136E+00 -0.53519E-01 2856 0.390E-01 0.257E+00
RMM: 3 -0.160464872023E+04 0.10192E-03 -0.93736E-02 2575 0.173E-01 0.261E+00
RMM: 4 -0.160477814030E+04 -0.12942E+00 -0.47051E-02 2586 0.118E-01 0.236E+00
RMM: 5 -0.160452125606E+04 0.25688E+00 -0.18250E-02 2477 0.772E-02 0.159E+00
RMM: 6 -0.160448954366E+04 0.31712E-01 -0.12253E-02 2532 0.620E-02 0.658E-01
RMM: 7 -0.160448394796E+04 0.55957E-02 -0.46566E-03 2458 0.427E-02 0.465E-01
RMM: 8 -0.160448772821E+04 -0.37802E-02 -0.35620E-03 2522 0.337E-02 0.430E-01
RMM: 9 -0.160448746406E+04 0.26415E-03 -0.31600E-03 2600 0.287E-02 0.380E-01
RMM: 10 -0.160448197355E+04 0.54905E-02 -0.22433E-03 2559 0.282E-02 0.263E-01
RMM: 11 -0.160448135332E+04 0.62023E-03 -0.10088E-03 2459 0.213E-02 0.144E-01
RMM: 12 -0.160448105294E+04 0.30038E-03 -0.37572E-04 2416 0.129E-02 0.900E-02
RMM: 13 -0.160448092299E+04 0.12994E-03 -0.12277E-04 2319 0.736E-03 0.469E-02
RMM: 14 -0.160448089407E+04 0.28918E-04 -0.49777E-05 1892 0.433E-03 0.321E-02
RMM: 15 -0.160448088917E+04 0.49003E-05 -0.26505E-05 1572 0.313E-03
2462 T= 1502. E= -.14735274E+04 F= -.16044809E+04 E0= -.16044732E+04 EK= 0.55717E+02 SP= 0.75E+02 SK= 0.56E-02
Information: wavefunction orthogonal band 1207 0.8580
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160433398549E+04 0.14691E+00 -0.19657E+00 2420 0.101E+00 0.758E-01
RMM: 2 -0.160450379390E+04 -0.16981E+00 -0.51572E-01 2879 0.376E-01 0.210E+00
RMM: 3 -0.160454404175E+04 -0.40248E-01 -0.84058E-02 2607 0.162E-01 0.253E+00
RMM: 4 -0.160474675651E+04 -0.20271E+00 -0.54755E-02 2599 0.120E-01 0.240E+00
RMM: 5 -0.160447676787E+04 0.26999E+00 -0.23389E-02 2488 0.852E-02 0.215E+00
RMM: 6 -0.160439103387E+04 0.85734E-01 -0.14498E-02 2525 0.683E-02 0.519E-01
RMM: 7 -0.160439375484E+04 -0.27210E-02 -0.67886E-03 2533 0.471E-02 0.484E-01
RMM: 8 -0.160439835237E+04 -0.45975E-02 -0.48730E-03 2557 0.357E-02 0.511E-01
RMM: 9 -0.160438922982E+04 0.91226E-02 -0.27815E-03 2525 0.295E-02 0.272E-01
RMM: 10 -0.160438894179E+04 0.28802E-03 -0.20114E-03 2543 0.259E-02 0.259E-01
RMM: 11 -0.160438736169E+04 0.15801E-02 -0.97598E-04 2471 0.198E-02 0.131E-01
RMM: 12 -0.160438699231E+04 0.36939E-03 -0.32655E-04 2415 0.124E-02 0.685E-02
RMM: 13 -0.160438694315E+04 0.49158E-04 -0.11263E-04 2304 0.694E-03 0.486E-02
RMM: 14 -0.160438692578E+04 0.17364E-04 -0.43863E-05 1789 0.407E-03 0.305E-02
RMM: 15 -0.160438691079E+04 0.14995E-04 -0.21275E-05 1519 0.276E-03 0.188E-02
RMM: 16 -0.160438690720E+04 0.35878E-05 -0.10228E-05 1372 0.200E-03
2463 T= 1502. E= -.14735358E+04 F= -.16043869E+04 E0= -.16043803E+04 EK= 0.55738E+02 SP= 0.75E+02 SK= 0.54E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160447059246E+04 -0.83682E-01 -0.18488E+00 2421 0.971E-01 0.688E-01
RMM: 2 -0.160462268697E+04 -0.15209E+00 -0.49532E-01 2890 0.365E-01 0.210E+00
RMM: 3 -0.160464867485E+04 -0.25988E-01 -0.77040E-02 2610 0.156E-01 0.224E+00
RMM: 4 -0.160466120364E+04 -0.12529E-01 -0.40402E-02 2576 0.108E-01 0.245E+00
RMM: 5 -0.160458908678E+04 0.72117E-01 -0.17559E-02 2484 0.767E-02 0.117E+00
RMM: 6 -0.160454151067E+04 0.47576E-01 -0.93682E-03 2547 0.521E-02 0.649E-01
RMM: 7 -0.160452504617E+04 0.16464E-01 -0.55310E-03 2518 0.412E-02 0.370E-01
RMM: 8 -0.160453421582E+04 -0.91697E-02 -0.39324E-03 2551 0.332E-02 0.530E-01
RMM: 9 -0.160452351226E+04 0.10704E-01 -0.25574E-03 2541 0.277E-02 0.293E-01
RMM: 10 -0.160452252759E+04 0.98467E-03 -0.14476E-03 2510 0.234E-02 0.200E-01
RMM: 11 -0.160452218256E+04 0.34503E-03 -0.79495E-04 2474 0.182E-02 0.157E-01
RMM: 12 -0.160452174005E+04 0.44252E-03 -0.32651E-04 2417 0.123E-02 0.684E-02
RMM: 13 -0.160452167470E+04 0.65342E-04 -0.10576E-04 2287 0.677E-03 0.508E-02
RMM: 14 -0.160452165280E+04 0.21904E-04 -0.37175E-05 1700 0.388E-03 0.281E-02
RMM: 15 -0.160452164686E+04 0.59439E-05 -0.16265E-05 1423 0.245E-03
2464 T= 1509. E= -.14735471E+04 F= -.16045216E+04 E0= -.16045169E+04 EK= 0.55983E+02 SP= 0.75E+02 SK= 0.49E-02
Information: wavefunction orthogonal band 1205 0.8956
Information: wavefunction orthogonal band 1209 0.8800
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160464379035E+04 -0.12214E+00 -0.18573E+00 2420 0.976E-01 0.722E-01
RMM: 2 -0.160476535588E+04 -0.12157E+00 -0.46838E-01 2882 0.364E-01 0.169E+00
RMM: 3 -0.160489334162E+04 -0.12799E+00 -0.79610E-02 2605 0.158E-01 0.283E+00
RMM: 4 -0.160531911148E+04 -0.42577E+00 -0.58989E-02 2524 0.130E-01 0.435E+00
RMM: 5 -0.160471307000E+04 0.60604E+00 -0.26006E-02 2499 0.966E-02 0.103E+00
RMM: 6 -0.160470396786E+04 0.91021E-02 -0.12489E-02 2505 0.677E-02 0.617E-01
RMM: 7 -0.160469981256E+04 0.41553E-02 -0.51422E-03 2502 0.405E-02 0.496E-01
RMM: 8 -0.160470601557E+04 -0.62030E-02 -0.49336E-03 2587 0.356E-02 0.548E-01
RMM: 9 -0.160469411981E+04 0.11896E-01 -0.28296E-03 2540 0.287E-02 0.280E-01
RMM: 10 -0.160469258307E+04 0.15367E-02 -0.14849E-03 2488 0.246E-02 0.204E-01
RMM: 11 -0.160469223333E+04 0.34975E-03 -0.76612E-04 2457 0.187E-02 0.140E-01
RMM: 12 -0.160469207967E+04 0.15366E-03 -0.33275E-04 2433 0.120E-02 0.917E-02
RMM: 13 -0.160469193070E+04 0.14897E-03 -0.12372E-04 2309 0.731E-03 0.439E-02
RMM: 14 -0.160469192051E+04 0.10188E-04 -0.49637E-05 1846 0.419E-03 0.318E-02
RMM: 15 -0.160469190799E+04 0.12522E-04 -0.23046E-05 1551 0.273E-03 0.193E-02
RMM: 16 -0.160469190717E+04 0.81660E-06 -0.10489E-05 1372 0.196E-03
2465 T= 1517. E= -.14735465E+04 F= -.16046919E+04 E0= -.16046912E+04 EK= 0.56267E+02 SP= 0.75E+02 SK= 0.40E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160487898894E+04 -0.18708E+00 -0.19248E+00 2420 0.993E-01 0.726E-01
RMM: 2 -0.160498927648E+04 -0.11029E+00 -0.49071E-01 2901 0.370E-01 0.148E+00
RMM: 3 -0.160513162127E+04 -0.14234E+00 -0.78059E-02 2610 0.157E-01 0.280E+00
RMM: 4 -0.160527228002E+04 -0.14066E+00 -0.55037E-02 2501 0.130E-01 0.369E+00
RMM: 5 -0.160506548947E+04 0.20679E+00 -0.30812E-02 2512 0.991E-02 0.167E+00
RMM: 6 -0.160493383575E+04 0.13165E+00 -0.12591E-02 2482 0.675E-02 0.458E-01
RMM: 7 -0.160493934614E+04 -0.55104E-02 -0.64714E-03 2536 0.453E-02 0.542E-01
RMM: 8 -0.160494209454E+04 -0.27484E-02 -0.55270E-03 2590 0.375E-02 0.630E-01
RMM: 9 -0.160493072963E+04 0.11365E-01 -0.29606E-03 2525 0.314E-02 0.285E-01
RMM: 10 -0.160493017478E+04 0.55486E-03 -0.19514E-03 2534 0.266E-02 0.245E-01
RMM: 11 -0.160492908330E+04 0.10915E-02 -0.92475E-04 2459 0.203E-02 0.113E-01
RMM: 12 -0.160492893950E+04 0.14379E-03 -0.32325E-04 2410 0.123E-02 0.715E-02
RMM: 13 -0.160492888107E+04 0.58430E-04 -0.10961E-04 2313 0.682E-03 0.384E-02
RMM: 14 -0.160492886841E+04 0.12666E-04 -0.40055E-05 1719 0.379E-03 0.252E-02
RMM: 15 -0.160492886333E+04 0.50722E-05 -0.19343E-05 1483 0.250E-03
2466 T= 1526. E= -.14735397E+04 F= -.16049289E+04 E0= -.16049333E+04 EK= 0.56609E+02 SP= 0.75E+02 SK= 0.26E-02
Information: wavefunction orthogonal band 1208 0.8813
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160532467253E+04 -0.39580E+00 -0.18618E+00 2420 0.971E-01 0.714E-01
RMM: 2 -0.160545748990E+04 -0.13282E+00 -0.50300E-01 2908 0.366E-01 0.166E+00
RMM: 3 -0.160556881035E+04 -0.11132E+00 -0.78065E-02 2625 0.156E-01 0.274E+00
RMM: 4 -0.160566441765E+04 -0.95607E-01 -0.67120E-02 2589 0.129E-01 0.210E+00
RMM: 5 -0.160567645963E+04 -0.12042E-01 -0.37115E-02 2530 0.100E-01 0.351E+00
RMM: 6 -0.160538254416E+04 0.29392E+00 -0.19322E-02 2516 0.798E-02 0.562E-01
RMM: 7 -0.160538146531E+04 0.10788E-02 -0.10422E-02 2570 0.545E-02 0.392E-01
RMM: 8 -0.160539284594E+04 -0.11381E-01 -0.61214E-03 2546 0.403E-02 0.592E-01
RMM: 9 -0.160537795713E+04 0.14889E-01 -0.29284E-03 2486 0.318E-02 0.264E-01
RMM: 10 -0.160537740861E+04 0.54852E-03 -0.17142E-03 2484 0.258E-02 0.217E-01
RMM: 11 -0.160537713323E+04 0.27538E-03 -0.98035E-04 2494 0.196E-02 0.154E-01
RMM: 12 -0.160537648283E+04 0.65040E-03 -0.37947E-04 2432 0.128E-02 0.865E-02
RMM: 13 -0.160537636265E+04 0.12018E-03 -0.13618E-04 2301 0.785E-03 0.475E-02
RMM: 14 -0.160537634380E+04 0.18844E-04 -0.52877E-05 1875 0.446E-03 0.296E-02
RMM: 15 -0.160537633615E+04 0.76531E-05 -0.24477E-05 1573 0.290E-03
2467 T= 1540. E= -.14735489E+04 F= -.16053763E+04 E0= -.16053850E+04 EK= 0.57122E+02 SP= 0.75E+02 SK= 0.11E-02
Information: wavefunction orthogonal band 1201 0.8809
Information: wavefunction orthogonal band 1210 0.8975
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160592190169E+04 -0.54556E+00 -0.17873E+00 2420 0.954E-01 0.717E-01
RMM: 2 -0.160599139893E+04 -0.69497E-01 -0.47180E-01 2908 0.357E-01 0.973E-01
RMM: 3 -0.160650923402E+04 -0.51784E+00 -0.90847E-02 2605 0.165E-01 0.461E+00
RMM: 4 -0.160623540537E+04 0.27383E+00 -0.51102E-02 2482 0.131E-01 0.340E+00
RMM: 5 -0.160603649465E+04 0.19891E+00 -0.22912E-02 2490 0.918E-02 0.111E+00
RMM: 6 -0.160598556658E+04 0.50928E-01 -0.11035E-02 2539 0.602E-02 0.562E-01
RMM: 7 -0.160598181516E+04 0.37514E-02 -0.58856E-03 2496 0.437E-02 0.517E-01
RMM: 8 -0.160597961326E+04 0.22019E-02 -0.37555E-03 2528 0.338E-02 0.474E-01
RMM: 9 -0.160597400323E+04 0.56100E-02 -0.24135E-03 2533 0.272E-02 0.288E-01
RMM: 10 -0.160597300090E+04 0.10023E-02 -0.14877E-03 2505 0.235E-02 0.220E-01
RMM: 11 -0.160597230422E+04 0.69669E-03 -0.89099E-04 2479 0.195E-02 0.158E-01
RMM: 12 -0.160597198434E+04 0.31987E-03 -0.35941E-04 2423 0.130E-02 0.861E-02
RMM: 13 -0.160597188416E+04 0.10018E-03 -0.12316E-04 2327 0.721E-03 0.481E-02
RMM: 14 -0.160597186049E+04 0.23665E-04 -0.47753E-05 1809 0.410E-03 0.265E-02
RMM: 15 -0.160597185520E+04 0.52898E-05 -0.19983E-05 1499 0.269E-03
2468 T= 1556. E= -.14735668E+04 F= -.16059719E+04 E0= -.16059830E+04 EK= 0.57738E+02 SP= 0.75E+02 SK= 0.45E-04
Information: wavefunction orthogonal band 1202 0.8656
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160639528108E+04 -0.42342E+00 -0.18260E+00 2420 0.967E-01 0.743E-01
RMM: 2 -0.160647124690E+04 -0.75966E-01 -0.46172E-01 2886 0.360E-01 0.107E+00
RMM: 3 -0.160696792313E+04 -0.49668E+00 -0.92635E-02 2622 0.165E-01 0.451E+00
RMM: 4 -0.160664443400E+04 0.32349E+00 -0.49705E-02 2475 0.129E-01 0.182E+00
RMM: 5 -0.160658805371E+04 0.56380E-01 -0.24702E-02 2509 0.882E-02 0.252E+00
RMM: 6 -0.160645302127E+04 0.13503E+00 -0.13603E-02 2506 0.673E-02 0.658E-01
RMM: 7 -0.160644803602E+04 0.49853E-02 -0.64868E-03 2489 0.492E-02 0.469E-01
RMM: 8 -0.160645717736E+04 -0.91413E-02 -0.47070E-03 2550 0.370E-02 0.513E-01
RMM: 9 -0.160644624953E+04 0.10928E-01 -0.32093E-03 2564 0.297E-02 0.296E-01
RMM: 10 -0.160644514833E+04 0.11012E-02 -0.17197E-03 2498 0.260E-02 0.262E-01
RMM: 11 -0.160644427820E+04 0.87013E-03 -0.96077E-04 2466 0.207E-02 0.168E-01
RMM: 12 -0.160644381814E+04 0.46006E-03 -0.39335E-04 2422 0.133E-02 0.883E-02
RMM: 13 -0.160644367907E+04 0.13907E-03 -0.13232E-04 2331 0.734E-03 0.447E-02
RMM: 14 -0.160644363323E+04 0.45845E-04 -0.53005E-05 1889 0.413E-03 0.265E-02
RMM: 15 -0.160644362698E+04 0.62500E-05 -0.26221E-05 1584 0.290E-03
2469 T= 1568. E= -.14735846E+04 F= -.16064436E+04 E0= -.16064556E+04 EK= 0.58177E+02 SP= 0.75E+02 SK= 0.77E-03
Information: wavefunction orthogonal band 1204 0.8984
Information: wavefunction orthogonal band 1208 0.8946
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160652438532E+04 -0.80752E-01 -0.18658E+00 2420 0.978E-01 0.744E-01
RMM: 2 -0.160656922710E+04 -0.44842E-01 -0.45416E-01 2892 0.364E-01 0.557E-01
RMM: 3 -0.160740010129E+04 -0.83087E+00 -0.11561E-01 2531 0.191E-01 0.572E+00
RMM: 4 -0.160669902490E+04 0.70108E+00 -0.52047E-02 2457 0.136E-01 0.181E+00
RMM: 5 -0.160669585481E+04 0.31701E-02 -0.24315E-02 2546 0.906E-02 0.212E+00
RMM: 6 -0.160659869179E+04 0.97163E-01 -0.13159E-02 2508 0.619E-02 0.747E-01
RMM: 7 -0.160657651744E+04 0.22174E-01 -0.64095E-03 2497 0.474E-02 0.488E-01
RMM: 8 -0.160658968043E+04 -0.13163E-01 -0.60313E-03 2600 0.392E-02 0.632E-01
RMM: 9 -0.160657254724E+04 0.17133E-01 -0.31946E-03 2536 0.318E-02 0.288E-01
RMM: 10 -0.160657230873E+04 0.23851E-03 -0.18425E-03 2511 0.265E-02 0.254E-01
RMM: 11 -0.160657196744E+04 0.34129E-03 -0.12954E-03 2529 0.226E-02 0.182E-01
RMM: 12 -0.160657152265E+04 0.44479E-03 -0.51661E-04 2430 0.153E-02 0.898E-02
RMM: 13 -0.160657139252E+04 0.13013E-03 -0.16488E-04 2353 0.823E-03 0.561E-02
RMM: 14 -0.160657133613E+04 0.56390E-04 -0.61174E-05 2052 0.458E-03 0.303E-02
RMM: 15 -0.160657131912E+04 0.17013E-04 -0.23863E-05 1577 0.294E-03 0.189E-02
RMM: 16 -0.160657131728E+04 0.18380E-05 -0.10057E-05 1371 0.204E-03
2470 T= 1569. E= -.14735848E+04 F= -.16065713E+04 E0= -.16065826E+04 EK= 0.58223E+02 SP= 0.75E+02 SK= 0.43E-02
Information: wavefunction orthogonal band 1210 0.8777
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160641697580E+04 0.15434E+00 -0.18608E+00 2420 0.983E-01 0.722E-01
RMM: 2 -0.160649081514E+04 -0.73839E-01 -0.43649E-01 2872 0.366E-01 0.122E+00
RMM: 3 -0.160686080427E+04 -0.36999E+00 -0.84481E-02 2600 0.162E-01 0.385E+00
RMM: 4 -0.160662457441E+04 0.23623E+00 -0.56801E-02 2514 0.130E-01 0.272E+00
RMM: 5 -0.160651805547E+04 0.10652E+00 -0.23424E-02 2479 0.960E-02 0.130E+00
RMM: 6 -0.160649365142E+04 0.24404E-01 -0.10116E-02 2555 0.536E-02 0.871E-01
RMM: 7 -0.160646900580E+04 0.24646E-01 -0.76091E-03 2535 0.483E-02 0.473E-01
RMM: 8 -0.160647734743E+04 -0.83416E-02 -0.55221E-03 2565 0.391E-02 0.570E-01
RMM: 9 -0.160646380635E+04 0.13541E-01 -0.30567E-03 2520 0.312E-02 0.302E-01
RMM: 10 -0.160646283464E+04 0.97171E-03 -0.18160E-03 2520 0.260E-02 0.236E-01
RMM: 11 -0.160646241711E+04 0.41753E-03 -0.10394E-03 2492 0.208E-02 0.187E-01
RMM: 12 -0.160646195447E+04 0.46265E-03 -0.42136E-04 2431 0.140E-02 0.766E-02
RMM: 13 -0.160646185568E+04 0.98791E-04 -0.14361E-04 2318 0.793E-03 0.545E-02
RMM: 14 -0.160646182249E+04 0.33183E-04 -0.49465E-05 1890 0.444E-03 0.317E-02
RMM: 15 -0.160646181378E+04 0.87121E-05 -0.21863E-05 1529 0.279E-03
2471 T= 1563. E= -.14735602E+04 F= -.16064618E+04 E0= -.16064710E+04 EK= 0.57992E+02 SP= 0.75E+02 SK= 0.10E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160645746688E+04 0.43556E-02 -0.18099E+00 2420 0.977E-01 0.720E-01
RMM: 2 -0.160664865007E+04 -0.19118E+00 -0.43406E-01 2857 0.363E-01 0.244E+00
RMM: 3 -0.160659904599E+04 0.49604E-01 -0.75659E-02 2608 0.155E-01 0.198E+00
RMM: 4 -0.160676896910E+04 -0.16992E+00 -0.36124E-02 2565 0.106E-01 0.269E+00
RMM: 5 -0.160651095683E+04 0.25801E+00 -0.14560E-02 2471 0.704E-02 0.785E-01
RMM: 6 -0.160651626929E+04 -0.53125E-02 -0.96157E-03 2552 0.547E-02 0.696E-01
RMM: 7 -0.160651084347E+04 0.54258E-02 -0.50017E-03 2503 0.392E-02 0.559E-01
RMM: 8 -0.160650525974E+04 0.55837E-02 -0.33949E-03 2521 0.342E-02 0.342E-01
RMM: 9 -0.160651103811E+04 -0.57784E-02 -0.31488E-03 2609 0.292E-02 0.412E-01
RMM: 10 -0.160650270962E+04 0.83285E-02 -0.20101E-03 2559 0.256E-02 0.225E-01
RMM: 11 -0.160650211615E+04 0.59348E-03 -0.74943E-04 2447 0.180E-02 0.144E-01
RMM: 12 -0.160650185807E+04 0.25808E-03 -0.26374E-04 2342 0.111E-02 0.678E-02
RMM: 13 -0.160650182526E+04 0.32809E-04 -0.90504E-05 2279 0.600E-03 0.513E-02
RMM: 14 -0.160650178589E+04 0.39377E-04 -0.34156E-05 1689 0.367E-03 0.240E-02
RMM: 15 -0.160650178107E+04 0.48183E-05 -0.14944E-05 1411 0.239E-03
2472 T= 1559. E= -.14735434E+04 F= -.16065018E+04 E0= -.16065085E+04 EK= 0.57842E+02 SP= 0.75E+02 SK= 0.19E-01
Information: wavefunction orthogonal band 1208 0.8974
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160689405035E+04 -0.39226E+00 -0.17589E+00 2420 0.958E-01 0.706E-01
RMM: 2 -0.160702085656E+04 -0.12681E+00 -0.43717E-01 2887 0.356E-01 0.182E+00
RMM: 3 -0.160708518661E+04 -0.64330E-01 -0.72315E-02 2589 0.153E-01 0.234E+00
RMM: 4 -0.160774275947E+04 -0.65757E+00 -0.67363E-02 2609 0.125E-01 0.460E+00
RMM: 5 -0.160697761411E+04 0.76515E+00 -0.34920E-02 2517 0.104E-01 0.121E+00
RMM: 6 -0.160694908352E+04 0.28531E-01 -0.15870E-02 2547 0.699E-02 0.618E-01
RMM: 7 -0.160695434360E+04 -0.52601E-02 -0.77364E-03 2558 0.468E-02 0.516E-01
RMM: 8 -0.160695043007E+04 0.39135E-02 -0.55540E-03 2565 0.382E-02 0.575E-01
RMM: 9 -0.160693993610E+04 0.10494E-01 -0.26651E-03 2492 0.314E-02 0.235E-01
RMM: 10 -0.160693977408E+04 0.16202E-03 -0.15659E-03 2483 0.251E-02 0.194E-01
RMM: 11 -0.160693955811E+04 0.21597E-03 -0.71504E-04 2439 0.182E-02 0.140E-01
RMM: 12 -0.160693928258E+04 0.27552E-03 -0.27042E-04 2364 0.112E-02 0.858E-02
RMM: 13 -0.160693920190E+04 0.80684E-04 -0.97040E-05 2288 0.652E-03 0.423E-02
RMM: 14 -0.160693918512E+04 0.16782E-04 -0.36387E-05 1683 0.369E-03 0.270E-02
RMM: 15 -0.160693917796E+04 0.71567E-05 -0.16218E-05 1432 0.237E-03
2473 T= 1564. E= -.14735455E+04 F= -.16069392E+04 E0= -.16069455E+04 EK= 0.58014E+02 SP= 0.75E+02 SK= 0.29E-01
Information: wavefunction orthogonal band 1210 0.8763
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160764427933E+04 -0.70509E+00 -0.16997E+00 2420 0.937E-01 0.701E-01
RMM: 2 -0.160772034032E+04 -0.76061E-01 -0.42126E-01 2890 0.349E-01 0.109E+00
RMM: 3 -0.160802512440E+04 -0.30478E+00 -0.79003E-02 2603 0.155E-01 0.354E+00
RMM: 4 -0.160820044368E+04 -0.17532E+00 -0.61163E-02 2497 0.136E-01 0.454E+00
RMM: 5 -0.160776513389E+04 0.43531E+00 -0.31421E-02 2496 0.104E-01 0.126E+00
RMM: 6 -0.160769921023E+04 0.65924E-01 -0.12760E-02 2502 0.694E-02 0.580E-01
RMM: 7 -0.160769655357E+04 0.26567E-02 -0.60285E-03 2508 0.455E-02 0.487E-01
RMM: 8 -0.160770259133E+04 -0.60378E-02 -0.50580E-03 2582 0.347E-02 0.578E-01
RMM: 9 -0.160768940649E+04 0.13185E-01 -0.24354E-03 2516 0.284E-02 0.237E-01
RMM: 10 -0.160768902906E+04 0.37744E-03 -0.15089E-03 2520 0.238E-02 0.190E-01
RMM: 11 -0.160768890363E+04 0.12542E-03 -0.79583E-04 2461 0.188E-02 0.122E-01
RMM: 12 -0.160768868747E+04 0.21617E-03 -0.34945E-04 2428 0.121E-02 0.798E-02
RMM: 13 -0.160768850013E+04 0.18734E-03 -0.10643E-04 2300 0.664E-03 0.440E-02
RMM: 14 -0.160768846187E+04 0.38258E-04 -0.43946E-05 1736 0.382E-03 0.226E-02
RMM: 15 -0.160768845711E+04 0.47660E-05 -0.15420E-05 1413 0.242E-03
2474 T= 1575. E= -.14735692E+04 F= -.16076885E+04 E0= -.16076974E+04 EK= 0.58414E+02 SP= 0.76E+02 SK= 0.43E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160836608440E+04 -0.67762E+00 -0.16803E+00 2420 0.934E-01 0.691E-01
RMM: 2 -0.160842751187E+04 -0.61427E-01 -0.41248E-01 2900 0.348E-01 0.101E+00
RMM: 3 -0.160889859990E+04 -0.47109E+00 -0.83870E-02 2599 0.159E-01 0.435E+00
RMM: 4 -0.160856785315E+04 0.33075E+00 -0.38881E-02 2483 0.116E-01 0.246E+00
RMM: 5 -0.160844002940E+04 0.12782E+00 -0.16130E-02 2510 0.759E-02 0.968E-01
RMM: 6 -0.160842459792E+04 0.15431E-01 -0.10042E-02 2582 0.537E-02 0.532E-01
RMM: 7 -0.160841601629E+04 0.85816E-02 -0.46020E-03 2496 0.368E-02 0.460E-01
RMM: 8 -0.160841555046E+04 0.46583E-03 -0.31221E-03 2530 0.314E-02 0.401E-01
RMM: 9 -0.160841174708E+04 0.38034E-02 -0.17875E-03 2507 0.236E-02 0.288E-01
RMM: 10 -0.160840978443E+04 0.19627E-02 -0.13504E-03 2537 0.222E-02 0.201E-01
RMM: 11 -0.160840958708E+04 0.19735E-03 -0.77449E-04 2488 0.180E-02 0.136E-01
RMM: 12 -0.160840924766E+04 0.33942E-03 -0.30146E-04 2424 0.114E-02 0.779E-02
RMM: 13 -0.160840909026E+04 0.15740E-03 -0.98633E-05 2290 0.644E-03 0.400E-02
RMM: 14 -0.160840907313E+04 0.17131E-04 -0.38778E-05 1698 0.370E-03 0.237E-02
RMM: 15 -0.160840906555E+04 0.75820E-05 -0.17399E-05 1433 0.247E-03
2475 T= 1583. E= -.14735848E+04 F= -.16084091E+04 E0= -.16084213E+04 EK= 0.58720E+02 SP= 0.76E+02 SK= 0.63E-01
Information: wavefunction orthogonal band 1207 0.8831
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160879943648E+04 -0.39036E+00 -0.17341E+00 2420 0.953E-01 0.710E-01
RMM: 2 -0.160888387050E+04 -0.84434E-01 -0.42057E-01 2868 0.353E-01 0.888E-01
RMM: 3 -0.160925974823E+04 -0.37588E+00 -0.86346E-02 2610 0.159E-01 0.355E+00
RMM: 4 -0.160909223135E+04 0.16752E+00 -0.56482E-02 2482 0.133E-01 0.274E+00
RMM: 5 -0.160925048498E+04 -0.15825E+00 -0.44252E-02 2554 0.109E-01 0.379E+00
RMM: 6 -0.160885386026E+04 0.39662E+00 -0.24041E-02 2512 0.894E-02 0.747E-01
RMM: 7 -0.160885048728E+04 0.33730E-02 -0.95653E-03 2532 0.573E-02 0.457E-01
RMM: 8 -0.160885325434E+04 -0.27671E-02 -0.51599E-03 2500 0.387E-02 0.598E-01
RMM: 9 -0.160884304532E+04 0.10209E-01 -0.25219E-03 2471 0.314E-02 0.229E-01
RMM: 10 -0.160884302857E+04 0.16755E-04 -0.17161E-03 2504 0.257E-02 0.199E-01
RMM: 11 -0.160884301976E+04 0.88081E-05 -0.88196E-04 2458 0.198E-02 0.159E-01
RMM: 12 -0.160884263304E+04 0.38672E-03 -0.44437E-04 2447 0.136E-02 0.105E-01
RMM: 13 -0.160884240788E+04 0.22516E-03 -0.16112E-04 2321 0.849E-03 0.474E-02
RMM: 14 -0.160884237891E+04 0.28962E-04 -0.64882E-05 2024 0.472E-03 0.259E-02
RMM: 15 -0.160884236859E+04 0.10326E-04 -0.26702E-05 1602 0.295E-03 0.195E-02
RMM: 16 -0.160884236279E+04 0.58024E-05 -0.10395E-05 1372 0.203E-03
2476 T= 1582. E= -.14735846E+04 F= -.16088424E+04 E0= -.16088572E+04 EK= 0.58673E+02 SP= 0.76E+02 SK= 0.88E-01
Information: wavefunction orthogonal band 1209 0.8836
Information: wavefunction orthogonal band 1210 0.8771
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160888280279E+04 -0.40434E-01 -0.16897E+00 2420 0.936E-01 0.698E-01
RMM: 2 -0.160902225635E+04 -0.13945E+00 -0.42404E-01 2893 0.348E-01 0.151E+00
RMM: 3 -0.160909136512E+04 -0.69109E-01 -0.69982E-02 2592 0.149E-01 0.255E+00
RMM: 4 -0.160945505343E+04 -0.36369E+00 -0.68933E-02 2586 0.128E-01 0.355E+00
RMM: 5 -0.160914021422E+04 0.31484E+00 -0.41639E-02 2531 0.108E-01 0.296E+00
RMM: 6 -0.160893036660E+04 0.20985E+00 -0.21092E-02 2513 0.866E-02 0.489E-01
RMM: 7 -0.160893764058E+04 -0.72740E-02 -0.10742E-02 2572 0.538E-02 0.515E-01
RMM: 8 -0.160893899339E+04 -0.13528E-02 -0.61106E-03 2534 0.407E-02 0.619E-01
RMM: 9 -0.160892648962E+04 0.12504E-01 -0.28905E-03 2478 0.327E-02 0.226E-01
RMM: 10 -0.160892673212E+04 -0.24250E-03 -0.16534E-03 2469 0.259E-02 0.260E-01
RMM: 11 -0.160892632448E+04 0.40764E-03 -0.87582E-04 2465 0.197E-02 0.178E-01
RMM: 12 -0.160892580162E+04 0.52286E-03 -0.37529E-04 2404 0.131E-02 0.786E-02
RMM: 13 -0.160892574026E+04 0.61363E-04 -0.12572E-04 2310 0.750E-03 0.449E-02
RMM: 14 -0.160892571461E+04 0.25651E-04 -0.52529E-05 1863 0.427E-03 0.294E-02
RMM: 15 -0.160892570783E+04 0.67807E-05 -0.21703E-05 1541 0.287E-03
2477 T= 1569. E= -.14735766E+04 F= -.16089257E+04 E0= -.16089428E+04 EK= 0.58208E+02 SP= 0.77E+02 SK= 0.11E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160864418913E+04 0.28153E+00 -0.15922E+00 2421 0.906E-01 0.688E-01
RMM: 2 -0.160887248568E+04 -0.22830E+00 -0.41228E-01 2886 0.340E-01 0.252E+00
RMM: 3 -0.160873574236E+04 0.13674E+00 -0.64827E-02 2585 0.146E-01 0.149E+00
RMM: 4 -0.160922011402E+04 -0.48437E+00 -0.57615E-02 2566 0.119E-01 0.358E+00
RMM: 5 -0.160874664836E+04 0.47347E+00 -0.28711E-02 2511 0.941E-02 0.156E+00
RMM: 6 -0.160869053040E+04 0.56118E-01 -0.12988E-02 2504 0.667E-02 0.462E-01
RMM: 7 -0.160869790118E+04 -0.73708E-02 -0.66420E-03 2521 0.454E-02 0.538E-01
RMM: 8 -0.160869257480E+04 0.53264E-02 -0.47531E-03 2568 0.351E-02 0.492E-01
RMM: 9 -0.160868667182E+04 0.59030E-02 -0.24365E-03 2507 0.300E-02 0.257E-01
RMM: 10 -0.160868661701E+04 0.54812E-04 -0.15414E-03 2522 0.238E-02 0.234E-01
RMM: 11 -0.160868595827E+04 0.65874E-03 -0.71575E-04 2454 0.177E-02 0.142E-01
RMM: 12 -0.160868562175E+04 0.33652E-03 -0.27868E-04 2377 0.113E-02 0.623E-02
RMM: 13 -0.160868557800E+04 0.43755E-04 -0.90524E-05 2261 0.599E-03 0.443E-02
RMM: 14 -0.160868555998E+04 0.18013E-04 -0.37466E-05 1704 0.364E-03 0.254E-02
RMM: 15 -0.160868555178E+04 0.82077E-05 -0.17355E-05 1451 0.253E-03
2478 T= 1546. E= -.14735661E+04 F= -.16086856E+04 E0= -.16087058E+04 EK= 0.57363E+02 SP= 0.78E+02 SK= 0.14E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160815897647E+04 0.52658E+00 -0.15298E+00 2421 0.898E-01 0.673E-01
RMM: 2 -0.160830657155E+04 -0.14760E+00 -0.36942E-01 2866 0.332E-01 0.205E+00
RMM: 3 -0.160829012439E+04 0.16447E-01 -0.63151E-02 2605 0.142E-01 0.189E+00
RMM: 4 -0.160827224926E+04 0.17875E-01 -0.26683E-02 2588 0.916E-02 0.975E-01
RMM: 5 -0.160825330444E+04 0.18945E-01 -0.11167E-02 2510 0.572E-02 0.162E+00
RMM: 6 -0.160820028937E+04 0.53015E-01 -0.62471E-03 2502 0.450E-02 0.463E-01
RMM: 7 -0.160819923275E+04 0.10566E-02 -0.39896E-03 2517 0.377E-02 0.376E-01
RMM: 8 -0.160820490591E+04 -0.56732E-02 -0.32688E-03 2583 0.303E-02 0.456E-01
RMM: 9 -0.160819960420E+04 0.53017E-02 -0.22059E-03 2577 0.254E-02 0.285E-01
RMM: 10 -0.160819787130E+04 0.17329E-02 -0.16884E-03 2584 0.231E-02 0.215E-01
RMM: 11 -0.160819686629E+04 0.10050E-02 -0.66386E-04 2457 0.170E-02 0.117E-01
RMM: 12 -0.160819668519E+04 0.18110E-03 -0.22557E-04 2346 0.999E-03 0.673E-02
RMM: 13 -0.160819663281E+04 0.52388E-04 -0.79201E-05 2209 0.576E-03 0.419E-02
RMM: 14 -0.160819661221E+04 0.20599E-04 -0.31056E-05 1648 0.342E-03 0.247E-02
RMM: 15 -0.160819660846E+04 0.37493E-05 -0.13870E-05 1387 0.230E-03
2479 T= 1516. E= -.14735528E+04 F= -.16081966E+04 E0= -.16082216E+04 EK= 0.56239E+02 SP= 0.78E+02 SK= 0.15E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160754841543E+04 0.64820E+00 -0.15662E+00 2420 0.903E-01 0.653E-01
RMM: 2 -0.160778320931E+04 -0.23479E+00 -0.39807E-01 2866 0.340E-01 0.270E+00
RMM: 3 -0.160765878912E+04 0.12442E+00 -0.68402E-02 2577 0.149E-01 0.165E+00
RMM: 4 -0.160774415444E+04 -0.85365E-01 -0.50799E-02 2611 0.113E-01 0.179E+00
RMM: 5 -0.160774838737E+04 -0.42329E-02 -0.24701E-02 2502 0.828E-02 0.245E+00
RMM: 6 -0.160759438094E+04 0.15401E+00 -0.87622E-03 2481 0.545E-02 0.528E-01
RMM: 7 -0.160759121966E+04 0.31613E-02 -0.69645E-03 2586 0.442E-02 0.348E-01
RMM: 8 -0.160759775289E+04 -0.65332E-02 -0.39756E-03 2530 0.345E-02 0.452E-01
RMM: 9 -0.160759190860E+04 0.58443E-02 -0.26409E-03 2543 0.276E-02 0.355E-01
RMM: 10 -0.160758884057E+04 0.30680E-02 -0.14702E-03 2511 0.236E-02 0.182E-01
RMM: 11 -0.160758880182E+04 0.38757E-04 -0.81685E-04 2484 0.184E-02 0.166E-01
RMM: 12 -0.160758839620E+04 0.40562E-03 -0.30505E-04 2397 0.119E-02 0.709E-02
RMM: 13 -0.160758835440E+04 0.41798E-04 -0.10163E-04 2290 0.673E-03 0.461E-02
RMM: 14 -0.160758832768E+04 0.26721E-04 -0.40640E-05 1750 0.389E-03 0.281E-02
RMM: 15 -0.160758832527E+04 0.24039E-05 -0.19672E-05 1478 0.263E-03
2480 T= 1483. E= -.14735297E+04 F= -.16075883E+04 E0= -.16076184E+04 EK= 0.55004E+02 SP= 0.79E+02 SK= 0.15E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160709971788E+04 0.48861E+00 -0.16898E+00 2420 0.924E-01 0.637E-01
RMM: 2 -0.160750707469E+04 -0.40736E+00 -0.46940E-01 2874 0.356E-01 0.346E+00
RMM: 3 -0.160717988899E+04 0.32719E+00 -0.78044E-02 2559 0.160E-01 0.124E+00
RMM: 4 -0.160766626204E+04 -0.48637E+00 -0.70645E-02 2645 0.122E-01 0.300E+00
RMM: 5 -0.160727953607E+04 0.38673E+00 -0.38892E-02 2539 0.103E-01 0.263E+00
RMM: 6 -0.160715163089E+04 0.12791E+00 -0.18844E-02 2514 0.797E-02 0.466E-01
RMM: 7 -0.160714837190E+04 0.32590E-02 -0.86519E-03 2605 0.480E-02 0.368E-01
RMM: 8 -0.160715066837E+04 -0.22965E-02 -0.34065E-03 2487 0.342E-02 0.334E-01
RMM: 9 -0.160715391640E+04 -0.32480E-02 -0.29780E-03 2579 0.275E-02 0.369E-01
RMM: 10 -0.160714659772E+04 0.73187E-02 -0.18733E-03 2530 0.246E-02 0.198E-01
RMM: 11 -0.160714644598E+04 0.15174E-03 -0.86594E-04 2475 0.188E-02 0.160E-01
RMM: 12 -0.160714597493E+04 0.47105E-03 -0.32480E-04 2396 0.122E-02 0.704E-02
RMM: 13 -0.160714593784E+04 0.37098E-04 -0.10994E-04 2306 0.689E-03 0.501E-02
RMM: 14 -0.160714588764E+04 0.50200E-04 -0.47535E-05 1872 0.403E-03 0.285E-02
RMM: 15 -0.160714587955E+04 0.80877E-05 -0.20095E-05 1499 0.267E-03
2481 T= 1455. E= -.14735024E+04 F= -.16071459E+04 E0= -.16071782E+04 EK= 0.53968E+02 SP= 0.80E+02 SK= 0.14E+00
Information: wavefunction orthogonal band 1205 0.8971
Information: wavefunction orthogonal band 1207 0.8937
Information: wavefunction orthogonal band 1210 0.8893
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160723585828E+04 -0.89971E-01 -0.16039E+00 2420 0.906E-01 0.637E-01
RMM: 2 -0.160730925087E+04 -0.73393E-01 -0.41922E-01 2901 0.338E-01 0.981E-01
RMM: 3 -0.160752211203E+04 -0.21286E+00 -0.68593E-02 2619 0.146E-01 0.291E+00
RMM: 4 -0.160758199970E+04 -0.59888E-01 -0.50939E-02 2561 0.118E-01 0.221E+00
RMM: 5 -0.160742517771E+04 0.15682E+00 -0.24861E-02 2499 0.877E-02 0.280E+00
RMM: 6 -0.160728139188E+04 0.14379E+00 -0.14257E-02 2517 0.694E-02 0.423E-01
RMM: 7 -0.160728151439E+04 -0.12251E-03 -0.64077E-03 2522 0.474E-02 0.399E-01
RMM: 8 -0.160728016549E+04 0.13489E-02 -0.24441E-03 2446 0.310E-02 0.242E-01
RMM: 9 -0.160728022118E+04 -0.55683E-04 -0.17208E-03 2524 0.239E-02 0.216E-01
RMM: 10 -0.160728170291E+04 -0.14817E-02 -0.14376E-03 2574 0.213E-02 0.255E-01
RMM: 11 -0.160728050270E+04 0.12002E-02 -0.10062E-03 2573 0.167E-02 0.209E-01
RMM: 12 -0.160727895897E+04 0.15437E-02 -0.38144E-04 2434 0.124E-02 0.663E-02
RMM: 13 -0.160727889070E+04 0.68270E-04 -0.11239E-04 2285 0.693E-03 0.392E-02
RMM: 14 -0.160727887752E+04 0.13175E-04 -0.38085E-05 1692 0.373E-03 0.271E-02
RMM: 15 -0.160727887146E+04 0.60610E-05 -0.15298E-05 1417 0.243E-03
2482 T= 1443. E= -.14734823E+04 F= -.16072789E+04 E0= -.16073096E+04 EK= 0.53549E+02 SP= 0.80E+02 SK= 0.12E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160819129337E+04 -0.91242E+00 -0.14428E+00 2420 0.855E-01 0.607E-01
RMM: 2 -0.160847603465E+04 -0.28474E+00 -0.39123E-01 2882 0.322E-01 0.280E+00
RMM: 3 -0.160828334580E+04 0.19269E+00 -0.65653E-02 2593 0.145E-01 0.151E+00
RMM: 4 -0.160836323939E+04 -0.79894E-01 -0.51169E-02 2601 0.114E-01 0.193E+00
RMM: 5 -0.160831207748E+04 0.51162E-01 -0.19796E-02 2464 0.815E-02 0.149E+00
RMM: 6 -0.160824329801E+04 0.68779E-01 -0.66779E-03 2500 0.459E-02 0.736E-01
RMM: 7 -0.160823546560E+04 0.78324E-02 -0.59214E-03 2574 0.404E-02 0.366E-01
RMM: 8 -0.160824147313E+04 -0.60075E-02 -0.48137E-03 2650 0.331E-02 0.474E-01
RMM: 9 -0.160823280990E+04 0.86632E-02 -0.29101E-03 2576 0.296E-02 0.305E-01
RMM: 10 -0.160823179993E+04 0.10100E-02 -0.14885E-03 2509 0.240E-02 0.181E-01
RMM: 11 -0.160823147758E+04 0.32235E-03 -0.69947E-04 2459 0.171E-02 0.129E-01
RMM: 12 -0.160823114197E+04 0.33562E-03 -0.26587E-04 2394 0.107E-02 0.684E-02
RMM: 13 -0.160823103382E+04 0.10814E-03 -0.77549E-05 2212 0.597E-03 0.276E-02
RMM: 14 -0.160823102216E+04 0.11660E-04 -0.26868E-05 1594 0.319E-03 0.182E-02
RMM: 15 -0.160823102217E+04 -0.10856E-07 -0.10506E-05 1372 0.201E-03
2483 T= 1455. E= -.14734948E+04 F= -.16082310E+04 E0= -.16082569E+04 EK= 0.53966E+02 SP= 0.81E+02 SK= 0.98E-01
Information: wavefunction orthogonal band 1210 0.8980
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160974477274E+04 -0.15138E+01 -0.13444E+00 2420 0.821E-01 0.597E-01
RMM: 2 -0.161014558766E+04 -0.40081E+00 -0.38483E-01 2881 0.313E-01 0.332E+00
RMM: 3 -0.160981518032E+04 0.33041E+00 -0.66126E-02 2554 0.146E-01 0.125E+00
RMM: 4 -0.161012779361E+04 -0.31261E+00 -0.59122E-02 2635 0.115E-01 0.240E+00
RMM: 5 -0.160996924799E+04 0.15855E+00 -0.33767E-02 2532 0.941E-02 0.304E+00
RMM: 6 -0.160979016151E+04 0.17909E+00 -0.16686E-02 2512 0.763E-02 0.503E-01
RMM: 7 -0.160978787342E+04 0.22881E-02 -0.74140E-03 2560 0.472E-02 0.386E-01
RMM: 8 -0.160979403333E+04 -0.61599E-02 -0.50633E-03 2614 0.338E-02 0.445E-01
RMM: 9 -0.160978505116E+04 0.89822E-02 -0.25586E-03 2521 0.278E-02 0.268E-01
RMM: 10 -0.160978435914E+04 0.69202E-03 -0.12808E-03 2490 0.220E-02 0.201E-01
RMM: 11 -0.160978429101E+04 0.68132E-04 -0.67421E-04 2470 0.167E-02 0.140E-01
RMM: 12 -0.160978364324E+04 0.64777E-03 -0.31678E-04 2436 0.115E-02 0.706E-02
RMM: 13 -0.160978357729E+04 0.65953E-04 -0.97633E-05 2271 0.666E-03 0.415E-02
RMM: 14 -0.160978353965E+04 0.37632E-04 -0.42348E-05 1751 0.371E-03 0.260E-02
RMM: 15 -0.160978353309E+04 0.65676E-05 -0.14621E-05 1405 0.238E-03
2484 T= 1482. E= -.14735426E+04 F= -.16097835E+04 E0= -.16098023E+04 EK= 0.54982E+02 SP= 0.81E+02 SK= 0.88E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161129163352E+04 -0.15081E+01 -0.14164E+00 2421 0.834E-01 0.638E-01
RMM: 2 -0.161137335503E+04 -0.81722E-01 -0.41722E-01 2927 0.319E-01 0.106E+00
RMM: 3 -0.161162712837E+04 -0.25377E+00 -0.65807E-02 2615 0.141E-01 0.334E+00
RMM: 4 -0.161156917192E+04 0.57956E-01 -0.52854E-02 2517 0.121E-01 0.216E+00
RMM: 5 -0.161165229553E+04 -0.83124E-01 -0.34737E-02 2543 0.971E-02 0.375E+00
RMM: 6 -0.161133827057E+04 0.31402E+00 -0.15790E-02 2499 0.734E-02 0.451E-01
RMM: 7 -0.161133926046E+04 -0.98989E-03 -0.82987E-03 2551 0.511E-02 0.382E-01
RMM: 8 -0.161134201444E+04 -0.27540E-02 -0.31295E-03 2483 0.320E-02 0.400E-01
RMM: 9 -0.161133703921E+04 0.49752E-02 -0.17418E-03 2484 0.233E-02 0.273E-01
RMM: 10 -0.161133557270E+04 0.14665E-02 -0.10689E-03 2477 0.204E-02 0.198E-01
RMM: 11 -0.161133568072E+04 -0.10802E-03 -0.72463E-04 2496 0.172E-02 0.164E-01
RMM: 12 -0.161133508376E+04 0.59696E-03 -0.37113E-04 2467 0.124E-02 0.849E-02
RMM: 13 -0.161133496772E+04 0.11603E-03 -0.12860E-04 2317 0.747E-03 0.461E-02
RMM: 14 -0.161133491910E+04 0.48621E-04 -0.51242E-05 1841 0.412E-03 0.298E-02
RMM: 15 -0.161133491000E+04 0.91015E-05 -0.18580E-05 1475 0.266E-03
2485 T= 1510. E= -.14735935E+04 F= -.16113349E+04 E0= -.16113468E+04 EK= 0.56001E+02 SP= 0.82E+02 SK= 0.87E-01
Information: wavefunction orthogonal band 1204 0.8961
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161220863172E+04 -0.87371E+00 -0.14896E+00 2421 0.859E-01 0.680E-01
RMM: 2 -0.161237171581E+04 -0.16308E+00 -0.42929E-01 2906 0.330E-01 0.211E+00
RMM: 3 -0.161234696188E+04 0.24754E-01 -0.63401E-02 2614 0.142E-01 0.195E+00
RMM: 4 -0.161245258540E+04 -0.10562E+00 -0.36449E-02 2593 0.100E-01 0.198E+00
RMM: 5 -0.161230901903E+04 0.14357E+00 -0.14943E-02 2484 0.691E-02 0.151E+00
RMM: 6 -0.161225722978E+04 0.51789E-01 -0.88846E-03 2525 0.530E-02 0.432E-01
RMM: 7 -0.161225782177E+04 -0.59199E-03 -0.46218E-03 2574 0.364E-02 0.422E-01
RMM: 8 -0.161226415758E+04 -0.63358E-02 -0.41175E-03 2621 0.313E-02 0.540E-01
RMM: 9 -0.161225297946E+04 0.11178E-01 -0.18486E-03 2500 0.258E-02 0.225E-01
RMM: 10 -0.161225306553E+04 -0.86062E-04 -0.11497E-03 2507 0.212E-02 0.189E-01
RMM: 11 -0.161225269478E+04 0.37075E-03 -0.58528E-04 2450 0.163E-02 0.122E-01
RMM: 12 -0.161225258671E+04 0.10807E-03 -0.27039E-04 2412 0.106E-02 0.823E-02
RMM: 13 -0.161225242998E+04 0.15672E-03 -0.93179E-05 2286 0.624E-03 0.404E-02
RMM: 14 -0.161225240193E+04 0.28053E-04 -0.34359E-05 1672 0.354E-03 0.243E-02
RMM: 15 -0.161225239700E+04 0.49300E-05 -0.12936E-05 1379 0.230E-03
2486 T= 1520. E= -.14736176E+04 F= -.16122524E+04 E0= -.16122598E+04 EK= 0.56397E+02 SP= 0.82E+02 SK= 0.91E-01
Information: wavefunction orthogonal band 1210 0.8991
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161215943056E+04 0.92971E-01 -0.15589E+00 2420 0.885E-01 0.678E-01
RMM: 2 -0.161238082461E+04 -0.22139E+00 -0.42984E-01 2880 0.340E-01 0.260E+00
RMM: 3 -0.161227456619E+04 0.10626E+00 -0.67636E-02 2610 0.147E-01 0.172E+00
RMM: 4 -0.161231757335E+04 -0.43007E-01 -0.39559E-02 2602 0.104E-01 0.140E+00
RMM: 5 -0.161230041176E+04 0.17162E-01 -0.16890E-02 2493 0.695E-02 0.179E+00
RMM: 6 -0.161220999370E+04 0.90418E-01 -0.76728E-03 2492 0.494E-02 0.725E-01
RMM: 7 -0.161220649645E+04 0.34973E-02 -0.59086E-03 2572 0.419E-02 0.391E-01
RMM: 8 -0.161221178376E+04 -0.52873E-02 -0.38512E-03 2599 0.320E-02 0.413E-01
RMM: 9 -0.161220822055E+04 0.35632E-02 -0.29448E-03 2628 0.266E-02 0.333E-01
RMM: 10 -0.161220345179E+04 0.47688E-02 -0.15276E-03 2512 0.235E-02 0.181E-01
RMM: 11 -0.161220362255E+04 -0.17076E-03 -0.79309E-04 2484 0.178E-02 0.153E-01
RMM: 12 -0.161220321671E+04 0.40584E-03 -0.33736E-04 2444 0.120E-02 0.790E-02
RMM: 13 -0.161220302955E+04 0.18716E-03 -0.10336E-04 2290 0.681E-03 0.403E-02
RMM: 14 -0.161220300248E+04 0.27071E-04 -0.37464E-05 1714 0.384E-03 0.272E-02
RMM: 15 -0.161220299565E+04 0.68260E-05 -0.15072E-05 1408 0.244E-03
2487 T= 1505. E= -.14736097E+04 F= -.16122030E+04 E0= -.16122087E+04 EK= 0.55841E+02 SP= 0.83E+02 SK= 0.96E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161126657973E+04 0.93642E+00 -0.17119E+00 2420 0.916E-01 0.655E-01
RMM: 2 -0.161141456110E+04 -0.14798E+00 -0.48035E-01 2905 0.353E-01 0.193E+00
RMM: 3 -0.161143287234E+04 -0.18311E-01 -0.67613E-02 2626 0.147E-01 0.214E+00
RMM: 4 -0.161149269531E+04 -0.59823E-01 -0.45691E-02 2613 0.108E-01 0.152E+00
RMM: 5 -0.161146649451E+04 0.26201E-01 -0.20980E-02 2493 0.770E-02 0.247E+00
RMM: 6 -0.161132226780E+04 0.14423E+00 -0.11673E-02 2522 0.610E-02 0.688E-01
RMM: 7 -0.161132047285E+04 0.17950E-02 -0.67990E-03 2555 0.464E-02 0.418E-01
RMM: 8 -0.161133315637E+04 -0.12684E-01 -0.51237E-03 2607 0.355E-02 0.590E-01
RMM: 9 -0.161131813711E+04 0.15019E-01 -0.32158E-03 2571 0.304E-02 0.277E-01
RMM: 10 -0.161131683562E+04 0.13015E-02 -0.15398E-03 2488 0.244E-02 0.211E-01
RMM: 11 -0.161131658069E+04 0.25493E-03 -0.84702E-04 2480 0.188E-02 0.170E-01
RMM: 12 -0.161131623453E+04 0.34616E-03 -0.34056E-04 2423 0.124E-02 0.701E-02
RMM: 13 -0.161131616709E+04 0.67437E-04 -0.11144E-04 2293 0.699E-03 0.452E-02
RMM: 14 -0.161131613281E+04 0.34281E-04 -0.42798E-05 1764 0.403E-03 0.292E-02
RMM: 15 -0.161131612740E+04 0.54083E-05 -0.16617E-05 1435 0.254E-03
2488 T= 1469. E= -.14735742E+04 F= -.16113161E+04 E0= -.16113220E+04 EK= 0.54479E+02 SP= 0.83E+02 SK= 0.91E-01
Information: wavefunction orthogonal band 1208 0.8775
Information: wavefunction orthogonal band 1209 0.8578
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161008468675E+04 0.12314E+01 -0.16975E+00 2420 0.920E-01 0.613E-01
RMM: 2 -0.161013824867E+04 -0.53562E-01 -0.45733E-01 2905 0.349E-01 0.770E-01
RMM: 3 -0.161063399179E+04 -0.49574E+00 -0.80791E-02 2577 0.159E-01 0.436E+00
RMM: 4 -0.161029864029E+04 0.33535E+00 -0.47675E-02 2554 0.118E-01 0.282E+00
RMM: 5 -0.161024903833E+04 0.49602E-01 -0.21909E-02 2493 0.882E-02 0.162E+00
RMM: 6 -0.161014839726E+04 0.10064E+00 -0.98240E-03 2496 0.574E-02 0.621E-01
RMM: 7 -0.161014151643E+04 0.68808E-02 -0.70059E-03 2557 0.450E-02 0.456E-01
RMM: 8 -0.161014522773E+04 -0.37113E-02 -0.48270E-03 2587 0.351E-02 0.582E-01
RMM: 9 -0.161013408444E+04 0.11143E-01 -0.27283E-03 2540 0.293E-02 0.269E-01
RMM: 10 -0.161013330230E+04 0.78214E-03 -0.14529E-03 2481 0.244E-02 0.206E-01
RMM: 11 -0.161013306900E+04 0.23330E-03 -0.90554E-04 2479 0.197E-02 0.153E-01
RMM: 12 -0.161013279652E+04 0.27248E-03 -0.37712E-04 2429 0.132E-02 0.868E-02
RMM: 13 -0.161013266671E+04 0.12982E-03 -0.12609E-04 2300 0.742E-03 0.573E-02
RMM: 14 -0.161013262710E+04 0.39605E-04 -0.46319E-05 1824 0.423E-03 0.307E-02
RMM: 15 -0.161013261845E+04 0.86559E-05 -0.18626E-05 1454 0.268E-03
2489 T= 1425. E= -.14735283E+04 F= -.16101326E+04 E0= -.16101402E+04 EK= 0.52872E+02 SP= 0.84E+02 SK= 0.74E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160923633748E+04 0.89629E+00 -0.16345E+00 2420 0.896E-01 0.573E-01
RMM: 2 -0.160929019018E+04 -0.53853E-01 -0.44336E-01 2909 0.340E-01 0.713E-01
RMM: 3 -0.160972055357E+04 -0.43036E+00 -0.74478E-02 2634 0.149E-01 0.418E+00
RMM: 4 -0.160936551642E+04 0.35504E+00 -0.35186E-02 2508 0.106E-01 0.134E+00
RMM: 5 -0.160935470100E+04 0.10815E-01 -0.15758E-02 2540 0.708E-02 0.146E+00
RMM: 6 -0.160928896351E+04 0.65737E-01 -0.60737E-03 2482 0.440E-02 0.729E-01
RMM: 7 -0.160928573597E+04 0.32275E-02 -0.50392E-03 2550 0.405E-02 0.385E-01
RMM: 8 -0.160929122819E+04 -0.54922E-02 -0.33085E-03 2583 0.308E-02 0.474E-01
RMM: 9 -0.160928622648E+04 0.50017E-02 -0.26651E-03 2610 0.264E-02 0.314E-01
RMM: 10 -0.160928403611E+04 0.21904E-02 -0.17011E-03 2560 0.241E-02 0.227E-01
RMM: 11 -0.160928354053E+04 0.49558E-03 -0.10095E-03 2514 0.199E-02 0.197E-01
RMM: 12 -0.160928271998E+04 0.82054E-03 -0.41061E-04 2446 0.134E-02 0.710E-02
RMM: 13 -0.160928265586E+04 0.64122E-04 -0.11440E-04 2315 0.720E-03 0.369E-02
RMM: 14 -0.160928264460E+04 0.11261E-04 -0.38798E-05 1735 0.363E-03 0.250E-02
RMM: 15 -0.160928264053E+04 0.40672E-05 -0.15750E-05 1424 0.237E-03
2490 T= 1392. E= -.14735026E+04 F= -.16092826E+04 E0= -.16092931E+04 EK= 0.51655E+02 SP= 0.84E+02 SK= 0.49E-01
Information: wavefunction orthogonal band 1210 0.8743
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160906251277E+04 0.22013E+00 -0.15344E+00 2421 0.870E-01 0.580E-01
RMM: 2 -0.160912354925E+04 -0.61036E-01 -0.41346E-01 2907 0.329E-01 0.915E-01
RMM: 3 -0.160933353342E+04 -0.20998E+00 -0.61227E-02 2652 0.138E-01 0.286E+00
RMM: 4 -0.160934822722E+04 -0.14694E-01 -0.38900E-02 2515 0.108E-01 0.304E+00
RMM: 5 -0.160915396897E+04 0.19426E+00 -0.18317E-02 2490 0.782E-02 0.998E-01
RMM: 6 -0.160911424749E+04 0.39721E-01 -0.93241E-03 2544 0.535E-02 0.515E-01
RMM: 7 -0.160910777279E+04 0.64747E-02 -0.46168E-03 2493 0.388E-02 0.384E-01
RMM: 8 -0.160910959217E+04 -0.18194E-02 -0.24815E-03 2502 0.294E-02 0.330E-01
RMM: 9 -0.160911315306E+04 -0.35609E-02 -0.23463E-03 2609 0.239E-02 0.417E-01
RMM: 10 -0.160910595771E+04 0.71953E-02 -0.17785E-03 2605 0.232E-02 0.198E-01
RMM: 11 -0.160910535349E+04 0.60421E-03 -0.83843E-04 2496 0.185E-02 0.160E-01
RMM: 12 -0.160910508600E+04 0.26749E-03 -0.34019E-04 2416 0.125E-02 0.864E-02
RMM: 13 -0.160910499952E+04 0.86478E-04 -0.10632E-04 2285 0.695E-03 0.341E-02
RMM: 14 -0.160910499025E+04 0.92759E-05 -0.31373E-05 1677 0.353E-03
2491 T= 1380. E= -.14735006E+04 F= -.16091050E+04 E0= -.16091185E+04 EK= 0.51184E+02 SP= 0.84E+02 SK= 0.25E-01
Information: wavefunction orthogonal band 1202 0.8956
Information: wavefunction orthogonal band 1203 0.8947
Information: wavefunction orthogonal band 1208 0.8981
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160950614132E+04 -0.40114E+00 -0.14118E+00 2421 0.846E-01 0.609E-01
RMM: 2 -0.160955958610E+04 -0.53445E-01 -0.35327E-01 2886 0.318E-01 0.909E-01
RMM: 3 -0.160987856104E+04 -0.31897E+00 -0.63252E-02 2632 0.138E-01 0.364E+00
RMM: 4 -0.160961100707E+04 0.26755E+00 -0.27793E-02 2471 0.101E-01 0.172E+00
RMM: 5 -0.160958198844E+04 0.29019E-01 -0.11693E-02 2502 0.645E-02 0.105E+00
RMM: 6 -0.160956254265E+04 0.19446E-01 -0.87162E-03 2546 0.491E-02 0.600E-01
RMM: 7 -0.160954546106E+04 0.17082E-01 -0.37321E-03 2484 0.362E-02 0.415E-01
RMM: 8 -0.160954734099E+04 -0.18799E-02 -0.19651E-03 2495 0.262E-02 0.300E-01
RMM: 9 -0.160954922188E+04 -0.18809E-02 -0.19918E-03 2628 0.213E-02 0.382E-01
RMM: 10 -0.160954459471E+04 0.46272E-02 -0.16714E-03 2639 0.219E-02 0.219E-01
RMM: 11 -0.160954373436E+04 0.86035E-03 -0.74770E-04 2504 0.173E-02 0.149E-01
RMM: 12 -0.160954338157E+04 0.35279E-03 -0.27864E-04 2403 0.114E-02 0.554E-02
RMM: 13 -0.160954335507E+04 0.26503E-04 -0.73689E-05 2139 0.556E-03 0.405E-02
RMM: 14 -0.160954333455E+04 0.20518E-04 -0.28772E-05 1632 0.321E-03 0.190E-02
RMM: 15 -0.160954333274E+04 0.18147E-05 -0.11664E-05 1372 0.207E-03
2492 T= 1386. E= -.14735212E+04 F= -.16095433E+04 E0= -.16095578E+04 EK= 0.51409E+02 SP= 0.85E+02 SK= 0.90E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161023683329E+04 -0.69350E+00 -0.14726E+00 2420 0.871E-01 0.627E-01
RMM: 2 -0.161073213872E+04 -0.49531E+00 -0.38559E-01 2859 0.332E-01 0.400E+00
RMM: 3 -0.161029737622E+04 0.43476E+00 -0.66397E-02 2563 0.148E-01 0.110E+00
RMM: 4 -0.161044222936E+04 -0.14485E+00 -0.56971E-02 2608 0.116E-01 0.178E+00
RMM: 5 -0.161050607510E+04 -0.63846E-01 -0.29444E-02 2519 0.875E-02 0.268E+00
RMM: 6 -0.161028120421E+04 0.22487E+00 -0.11062E-02 2486 0.603E-02 0.643E-01
RMM: 7 -0.161027972952E+04 0.14747E-02 -0.79663E-03 2562 0.476E-02 0.436E-01
RMM: 8 -0.161028064083E+04 -0.91131E-03 -0.48137E-03 2564 0.358E-02 0.476E-01
RMM: 9 -0.161027439118E+04 0.62497E-02 -0.21274E-03 2462 0.287E-02 0.250E-01
RMM: 10 -0.161027402404E+04 0.36714E-03 -0.11842E-03 2463 0.224E-02 0.207E-01
RMM: 11 -0.161027353355E+04 0.49049E-03 -0.64138E-04 2451 0.166E-02 0.143E-01
RMM: 12 -0.161027325034E+04 0.28321E-03 -0.23790E-04 2363 0.106E-02 0.627E-02
RMM: 13 -0.161027319474E+04 0.55593E-04 -0.87207E-05 2218 0.591E-03 0.329E-02
RMM: 14 -0.161027318001E+04 0.14736E-04 -0.35148E-05 1676 0.338E-03 0.180E-02
RMM: 15 -0.161027317925E+04 0.76112E-06 -0.16890E-05 1427 0.235E-03
2493 T= 1402. E= -.14735337E+04 F= -.16102732E+04 E0= -.16102848E+04 EK= 0.52030E+02 SP= 0.85E+02 SK= 0.13E-02
Information: wavefunction orthogonal band 1207 0.8763
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161099459005E+04 -0.72141E+00 -0.14466E+00 2420 0.872E-01 0.655E-01
RMM: 2 -0.161153265265E+04 -0.53806E+00 -0.37458E-01 2847 0.328E-01 0.420E+00
RMM: 3 -0.161105085660E+04 0.48180E+00 -0.67912E-02 2558 0.150E-01 0.109E+00
RMM: 4 -0.161175704724E+04 -0.70619E+00 -0.73147E-02 2563 0.132E-01 0.472E+00
RMM: 5 -0.161113827214E+04 0.61878E+00 -0.45233E-02 2556 0.113E-01 0.162E+00
RMM: 6 -0.161103713156E+04 0.10114E+00 -0.15539E-02 2469 0.762E-02 0.513E-01
RMM: 7 -0.161104815543E+04 -0.11024E-01 -0.84852E-03 2572 0.462E-02 0.620E-01
RMM: 8 -0.161103488467E+04 0.13271E-01 -0.48993E-03 2522 0.376E-02 0.461E-01
RMM: 9 -0.161103117334E+04 0.37113E-02 -0.25133E-03 2506 0.302E-02 0.234E-01
RMM: 10 -0.161103066662E+04 0.50673E-03 -0.12642E-03 2463 0.220E-02 0.194E-01
RMM: 11 -0.161103030862E+04 0.35799E-03 -0.78295E-04 2485 0.169E-02 0.172E-01
RMM: 12 -0.161102978095E+04 0.52767E-03 -0.30506E-04 2415 0.118E-02 0.845E-02
RMM: 13 -0.161102965127E+04 0.12968E-03 -0.10750E-04 2300 0.671E-03 0.313E-02
RMM: 14 -0.161102965068E+04 0.58966E-06 -0.43454E-05 1761 0.363E-03
2494 T= 1422. E= -.14735468E+04 F= -.16110297E+04 E0= -.16110390E+04 EK= 0.52759E+02 SP= 0.85E+02 SK= 0.15E-03
Information: wavefunction orthogonal band 1208 0.8934
Information: wavefunction orthogonal band 1210 0.8921
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161153238879E+04 -0.50274E+00 -0.12800E+00 2420 0.822E-01 0.646E-01
RMM: 2 -0.161159439924E+04 -0.62010E-01 -0.31684E-01 2883 0.304E-01 0.109E+00
RMM: 3 -0.161186473538E+04 -0.27034E+00 -0.63245E-02 2535 0.141E-01 0.328E+00
RMM: 4 -0.161203575682E+04 -0.17102E+00 -0.56114E-02 2625 0.113E-01 0.330E+00
RMM: 5 -0.161166786688E+04 0.36789E+00 -0.24555E-02 2497 0.877E-02 0.191E+00
RMM: 6 -0.161157796091E+04 0.89906E-01 -0.21170E-02 2594 0.762E-02 0.780E-01
RMM: 7 -0.161156547568E+04 0.12485E-01 -0.64728E-03 2480 0.488E-02 0.291E-01
RMM: 8 -0.161156683332E+04 -0.13576E-02 -0.26950E-03 2526 0.293E-02 0.292E-01
RMM: 9 -0.161157156337E+04 -0.47301E-02 -0.20118E-03 2564 0.222E-02 0.383E-01
RMM: 10 -0.161156480511E+04 0.67583E-02 -0.11581E-03 2545 0.193E-02 0.154E-01
RMM: 11 -0.161156497531E+04 -0.17019E-03 -0.75316E-04 2517 0.167E-02 0.174E-01
RMM: 12 -0.161156458602E+04 0.38929E-03 -0.34798E-04 2441 0.124E-02 0.895E-02
RMM: 13 -0.161156446664E+04 0.11939E-03 -0.11291E-04 2286 0.716E-03 0.458E-02
RMM: 14 -0.161156444666E+04 0.19974E-04 -0.39011E-05 1722 0.404E-03 0.252E-02
RMM: 15 -0.161156444239E+04 0.42677E-05 -0.18530E-05 1483 0.260E-03
2495 T= 1437. E= -.14735671E+04 F= -.16115644E+04 E0= -.16115767E+04 EK= 0.53327E+02 SP= 0.85E+02 SK= 0.26E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161151611791E+04 0.48329E-01 -0.12476E+00 2420 0.805E-01 0.641E-01
RMM: 2 -0.161177813231E+04 -0.26201E+00 -0.31721E-01 2857 0.305E-01 0.278E+00
RMM: 3 -0.161162019194E+04 0.15794E+00 -0.59767E-02 2568 0.138E-01 0.172E+00
RMM: 4 -0.161213647294E+04 -0.51628E+00 -0.66932E-02 2631 0.114E-01 0.329E+00
RMM: 5 -0.161171545135E+04 0.42102E+00 -0.47853E-02 2586 0.110E-01 0.282E+00
RMM: 6 -0.161156308638E+04 0.15236E+00 -0.23165E-02 2545 0.859E-02 0.681E-01
RMM: 7 -0.161154828069E+04 0.14806E-01 -0.91774E-03 2554 0.512E-02 0.268E-01
RMM: 8 -0.161155300882E+04 -0.47281E-02 -0.37826E-03 2528 0.337E-02 0.421E-01
RMM: 9 -0.161155245140E+04 0.55742E-03 -0.27243E-03 2559 0.268E-02 0.343E-01
RMM: 10 -0.161154817973E+04 0.42717E-02 -0.14397E-03 2502 0.222E-02 0.210E-01
RMM: 11 -0.161154784035E+04 0.33937E-03 -0.73265E-04 2473 0.171E-02 0.130E-01
RMM: 12 -0.161154747219E+04 0.36817E-03 -0.34842E-04 2452 0.118E-02 0.927E-02
RMM: 13 -0.161154729598E+04 0.17620E-03 -0.11629E-04 2303 0.728E-03 0.476E-02
RMM: 14 -0.161154726588E+04 0.30102E-04 -0.47465E-05 1865 0.445E-03 0.305E-02
RMM: 15 -0.161154725489E+04 0.10995E-04 -0.21606E-05 1537 0.294E-03 0.153E-02
RMM: 16 -0.161154725424E+04 0.64896E-06 -0.89698E-06 1371 0.185E-03
2496 T= 1440. E= -.14735743E+04 F= -.16115473E+04 E0= -.16115648E+04 EK= 0.53411E+02 SP= 0.85E+02 SK= 0.72E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161075798481E+04 0.78927E+00 -0.13225E+00 2420 0.819E-01 0.608E-01
RMM: 2 -0.161089663632E+04 -0.13865E+00 -0.33846E-01 2869 0.314E-01 0.162E+00
RMM: 3 -0.161089684272E+04 -0.20640E-03 -0.59288E-02 2623 0.134E-01 0.207E+00
RMM: 4 -0.161119255170E+04 -0.29571E+00 -0.54611E-02 2618 0.110E-01 0.284E+00
RMM: 5 -0.161102161635E+04 0.17094E+00 -0.39179E-02 2566 0.100E-01 0.339E+00
RMM: 6 -0.161080345337E+04 0.21816E+00 -0.20011E-02 2518 0.829E-02 0.574E-01
RMM: 7 -0.161079388425E+04 0.95691E-02 -0.91868E-03 2565 0.499E-02 0.285E-01
RMM: 8 -0.161079808112E+04 -0.41969E-02 -0.32118E-03 2537 0.311E-02 0.364E-01
RMM: 9 -0.161079613233E+04 0.19488E-02 -0.21393E-03 2523 0.245E-02 0.320E-01
RMM: 10 -0.161079337509E+04 0.27572E-02 -0.12874E-03 2499 0.214E-02 0.194E-01
RMM: 11 -0.161079286587E+04 0.50923E-03 -0.64261E-04 2465 0.166E-02 0.159E-01
RMM: 12 -0.161079257797E+04 0.28790E-03 -0.29617E-04 2421 0.118E-02 0.744E-02
RMM: 13 -0.161079252380E+04 0.54174E-04 -0.10123E-04 2298 0.685E-03 0.442E-02
RMM: 14 -0.161079249960E+04 0.24195E-04 -0.40148E-05 1745 0.394E-03 0.241E-02
RMM: 15 -0.161079249682E+04 0.27805E-05 -0.21650E-05 1521 0.258E-03
2497 T= 1424. E= -.14735523E+04 F= -.16107925E+04 E0= -.16108117E+04 EK= 0.52839E+02 SP= 0.84E+02 SK= 0.15E-01
Information: wavefunction orthogonal band 1203 0.8921
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160945771081E+04 0.13348E+01 -0.14097E+00 2420 0.843E-01 0.574E-01
RMM: 2 -0.160962979083E+04 -0.17208E+00 -0.36861E-01 2883 0.325E-01 0.219E+00
RMM: 3 -0.160954274570E+04 0.87045E-01 -0.56668E-02 2623 0.134E-01 0.145E+00
RMM: 4 -0.160972188854E+04 -0.17914E+00 -0.45070E-02 2652 0.998E-02 0.165E+00
RMM: 5 -0.160964033180E+04 0.81557E-01 -0.24219E-02 2528 0.789E-02 0.266E+00
RMM: 6 -0.160949977671E+04 0.14056E+00 -0.13685E-02 2530 0.661E-02 0.505E-01
RMM: 7 -0.160949708566E+04 0.26911E-02 -0.64171E-03 2578 0.433E-02 0.313E-01
RMM: 8 -0.160950525166E+04 -0.81660E-02 -0.33257E-03 2506 0.315E-02 0.463E-01
RMM: 9 -0.160949750016E+04 0.77515E-02 -0.21170E-03 2518 0.255E-02 0.271E-01
RMM: 10 -0.160949561824E+04 0.18819E-02 -0.12090E-03 2493 0.217E-02 0.177E-01
RMM: 11 -0.160949524425E+04 0.37399E-03 -0.55241E-04 2436 0.158E-02 0.122E-01
RMM: 12 -0.160949508311E+04 0.16113E-03 -0.22499E-04 2340 0.100E-02 0.751E-02
RMM: 13 -0.160949501266E+04 0.70452E-04 -0.78269E-05 2254 0.592E-03 0.382E-02
RMM: 14 -0.160949499060E+04 0.22061E-04 -0.30495E-05 1642 0.340E-03 0.269E-02
RMM: 15 -0.160949498308E+04 0.75223E-05 -0.13052E-05 1375 0.229E-03
2498 T= 1397. E= -.14735084E+04 F= -.16094950E+04 E0= -.16095107E+04 EK= 0.51808E+02 SP= 0.84E+02 SK= 0.30E-01
Information: wavefunction orthogonal band 1209 0.8997
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160816427427E+04 0.13307E+01 -0.14462E+00 2420 0.853E-01 0.568E-01
RMM: 2 -0.160834581792E+04 -0.18154E+00 -0.40206E-01 2910 0.327E-01 0.227E+00
RMM: 3 -0.160825453727E+04 0.91281E-01 -0.57956E-02 2621 0.136E-01 0.146E+00
RMM: 4 -0.160841842794E+04 -0.16389E+00 -0.46302E-02 2637 0.101E-01 0.170E+00
RMM: 5 -0.160841771103E+04 0.71691E-03 -0.27486E-02 2548 0.828E-02 0.322E+00
RMM: 6 -0.160820810015E+04 0.20961E+00 -0.15221E-02 2518 0.712E-02 0.412E-01
RMM: 7 -0.160820998216E+04 -0.18820E-02 -0.85268E-03 2593 0.477E-02 0.377E-01
RMM: 8 -0.160821610091E+04 -0.61187E-02 -0.42499E-03 2518 0.345E-02 0.521E-01
RMM: 9 -0.160820607707E+04 0.10024E-01 -0.24037E-03 2498 0.283E-02 0.245E-01
RMM: 10 -0.160820488647E+04 0.11906E-02 -0.12849E-03 2468 0.230E-02 0.188E-01
RMM: 11 -0.160820456654E+04 0.31993E-03 -0.59381E-04 2447 0.163E-02 0.120E-01
RMM: 12 -0.160820434333E+04 0.22321E-03 -0.22339E-04 2348 0.994E-03 0.750E-02
RMM: 13 -0.160820425254E+04 0.90790E-04 -0.83553E-05 2240 0.616E-03 0.389E-02
RMM: 14 -0.160820424045E+04 0.12093E-04 -0.32246E-05 1658 0.353E-03 0.255E-02
RMM: 15 -0.160820423318E+04 0.72713E-05 -0.13371E-05 1385 0.229E-03
2499 T= 1371. E= -.14734675E+04 F= -.16082042E+04 E0= -.16082132E+04 EK= 0.50865E+02 SP= 0.84E+02 SK= 0.56E-01
Information: wavefunction orthogonal band 1210 0.8378
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160743411759E+04 0.77012E+00 -0.13062E+00 2421 0.800E-01 0.556E-01
RMM: 2 -0.160749968531E+04 -0.65568E-01 -0.38210E-01 2929 0.309E-01 0.742E-01
RMM: 3 -0.160772213053E+04 -0.22245E+00 -0.62619E-02 2611 0.135E-01 0.264E+00
RMM: 4 -0.160760221952E+04 0.11991E+00 -0.35820E-02 2489 0.104E-01 0.221E+00
RMM: 5 -0.160787897661E+04 -0.27676E+00 -0.32253E-02 2557 0.922E-02 0.411E+00
RMM: 6 -0.160748371531E+04 0.39526E+00 -0.16719E-02 2506 0.742E-02 0.590E-01
RMM: 7 -0.160747939482E+04 0.43205E-02 -0.72768E-03 2525 0.500E-02 0.383E-01
RMM: 8 -0.160748025104E+04 -0.85622E-03 -0.41762E-03 2537 0.337E-02 0.468E-01
RMM: 9 -0.160747362173E+04 0.66293E-02 -0.18769E-03 2466 0.266E-02 0.217E-01
RMM: 10 -0.160747307960E+04 0.54213E-03 -0.98275E-04 2450 0.204E-02 0.164E-01
RMM: 11 -0.160747299599E+04 0.83614E-04 -0.54784E-04 2446 0.158E-02 0.125E-01
RMM: 12 -0.160747282092E+04 0.17507E-03 -0.28013E-04 2361 0.110E-02 0.878E-02
RMM: 13 -0.160747274734E+04 0.73582E-04 -0.99714E-05 2277 0.669E-03 0.461E-02
RMM: 14 -0.160747271290E+04 0.34431E-04 -0.44232E-05 1744 0.374E-03 0.227E-02
RMM: 15 -0.160747271020E+04 0.27048E-05 -0.13647E-05 1399 0.228E-03
2500 T= 1363. E= -.14734572E+04 F= -.16074727E+04 E0= -.16074749E+04 EK= 0.50554E+02 SP= 0.83E+02 SK= 0.96E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160742759497E+04 0.45118E-01 -0.12582E+00 2423 0.777E-01 0.563E-01
RMM: 2 -0.160748859966E+04 -0.61005E-01 -0.37027E-01 2930 0.300E-01 0.737E-01
RMM: 3 -0.160769045533E+04 -0.20186E+00 -0.57214E-02 2631 0.130E-01 0.267E+00
RMM: 4 -0.160771565464E+04 -0.25199E-01 -0.38425E-02 2486 0.107E-01 0.290E+00
RMM: 5 -0.160766337026E+04 0.52284E-01 -0.26535E-02 2518 0.872E-02 0.285E+00
RMM: 6 -0.160747713954E+04 0.18623E+00 -0.14989E-02 2516 0.716E-02 0.668E-01
RMM: 7 -0.160747081650E+04 0.63230E-02 -0.59503E-03 2480 0.468E-02 0.389E-01
RMM: 8 -0.160747466504E+04 -0.38485E-02 -0.40975E-03 2574 0.320E-02 0.445E-01
RMM: 9 -0.160746675761E+04 0.79074E-02 -0.21884E-03 2513 0.262E-02 0.246E-01
RMM: 10 -0.160746593560E+04 0.82200E-03 -0.11846E-03 2489 0.214E-02 0.178E-01
RMM: 11 -0.160746585694E+04 0.78669E-04 -0.67958E-04 2495 0.163E-02 0.143E-01
RMM: 12 -0.160746550039E+04 0.35654E-03 -0.33164E-04 2433 0.116E-02 0.861E-02
RMM: 13 -0.160746538659E+04 0.11380E-03 -0.11079E-04 2296 0.720E-03 0.370E-02
RMM: 14 -0.160746537812E+04 0.84692E-05 -0.41071E-05 1719 0.378E-03
2501 T= 1376. E= -.14734751E+04 F= -.16074654E+04 E0= -.16074645E+04 EK= 0.51055E+02 SP= 0.83E+02 SK= 0.15E+00
Information: wavefunction orthogonal band 1207 0.8880
Information: wavefunction orthogonal band 1209 0.8646
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160792953336E+04 -0.46415E+00 -0.12664E+00 2420 0.794E-01 0.590E-01
RMM: 2 -0.160800329636E+04 -0.73763E-01 -0.35222E-01 2914 0.299E-01 0.130E+00
RMM: 3 -0.160810403624E+04 -0.10074E+00 -0.52688E-02 2635 0.127E-01 0.237E+00
RMM: 4 -0.160800955493E+04 0.94481E-01 -0.22597E-02 2475 0.899E-02 0.152E+00
RMM: 5 -0.160802869147E+04 -0.19137E-01 -0.11816E-02 2486 0.631E-02 0.148E+00
RMM: 6 -0.160798327860E+04 0.45413E-01 -0.67411E-03 2517 0.450E-02 0.554E-01
RMM: 7 -0.160796866444E+04 0.14614E-01 -0.29167E-03 2484 0.324E-02 0.379E-01
RMM: 8 -0.160797564937E+04 -0.69849E-02 -0.30143E-03 2625 0.277E-02 0.427E-01
RMM: 9 -0.160796891209E+04 0.67373E-02 -0.26753E-03 2653 0.255E-02 0.302E-01
RMM: 10 -0.160796629794E+04 0.26141E-02 -0.13835E-03 2532 0.222E-02 0.184E-01
RMM: 11 -0.160796592188E+04 0.37606E-03 -0.68183E-04 2485 0.168E-02 0.136E-01
RMM: 12 -0.160796566416E+04 0.25772E-03 -0.23526E-04 2324 0.107E-02 0.548E-02
RMM: 13 -0.160796562740E+04 0.36765E-04 -0.62673E-05 2140 0.523E-03 0.351E-02
RMM: 14 -0.160796561836E+04 0.90303E-05 -0.23435E-05 1568 0.299E-03
2502 T= 1406. E= -.14735078E+04 F= -.16079656E+04 E0= -.16079662E+04 EK= 0.52162E+02 SP= 0.82E+02 SK= 0.20E+00
Information: wavefunction orthogonal band 1210 0.8552
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160856122713E+04 -0.59560E+00 -0.13342E+00 2421 0.815E-01 0.604E-01
RMM: 2 -0.160860611333E+04 -0.44886E-01 -0.37012E-01 2920 0.308E-01 0.602E-01
RMM: 3 -0.160910543525E+04 -0.49932E+00 -0.72815E-02 2531 0.149E-01 0.396E+00
RMM: 4 -0.160869264558E+04 0.41279E+00 -0.29547E-02 2437 0.105E-01 0.180E+00
RMM: 5 -0.160861864966E+04 0.73996E-01 -0.11877E-02 2607 0.603E-02 0.926E-01
RMM: 6 -0.160860530729E+04 0.13342E-01 -0.64353E-03 2496 0.450E-02 0.448E-01
RMM: 7 -0.160860845104E+04 -0.31438E-02 -0.47622E-03 2623 0.328E-02 0.422E-01
RMM: 8 -0.160860072391E+04 0.77271E-02 -0.22994E-03 2514 0.251E-02 0.277E-01
RMM: 9 -0.160860381693E+04 -0.30930E-02 -0.17917E-03 2581 0.229E-02 0.336E-01
RMM: 10 -0.160860083961E+04 0.29773E-02 -0.13564E-03 2600 0.193E-02 0.211E-01
RMM: 11 -0.160860004123E+04 0.79838E-03 -0.96251E-04 2582 0.178E-02 0.153E-01
RMM: 12 -0.160859935098E+04 0.69025E-03 -0.43682E-04 2480 0.130E-02 0.893E-02
RMM: 13 -0.160859914256E+04 0.20841E-03 -0.12335E-04 2308 0.754E-03 0.351E-02
RMM: 14 -0.160859913184E+04 0.10726E-04 -0.36706E-05 1713 0.383E-03 0.221E-02
RMM: 15 -0.160859913127E+04 0.57080E-06 -0.13846E-05 1392 0.236E-03
2503 T= 1443. E= -.14735240E+04 F= -.16085991E+04 E0= -.16086045E+04 EK= 0.53516E+02 SP= 0.81E+02 SK= 0.23E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160908800287E+04 -0.48887E+00 -0.14025E+00 2421 0.839E-01 0.661E-01
RMM: 2 -0.160915410393E+04 -0.66101E-01 -0.38791E-01 2912 0.318E-01 0.810E-01
RMM: 3 -0.160955650055E+04 -0.40240E+00 -0.72458E-02 2581 0.146E-01 0.374E+00
RMM: 4 -0.160956829503E+04 -0.11794E-01 -0.56944E-02 2511 0.127E-01 0.344E+00
RMM: 5 -0.160926089788E+04 0.30740E+00 -0.29821E-02 2508 0.973E-02 0.238E+00
RMM: 6 -0.160913306762E+04 0.12783E+00 -0.14768E-02 2496 0.725E-02 0.488E-01
RMM: 7 -0.160913529370E+04 -0.22261E-02 -0.69460E-03 2566 0.450E-02 0.402E-01
RMM: 8 -0.160913743032E+04 -0.21366E-02 -0.41596E-03 2534 0.328E-02 0.518E-01
RMM: 9 -0.160912836572E+04 0.90646E-02 -0.17329E-03 2459 0.257E-02 0.219E-01
RMM: 10 -0.160912820289E+04 0.16283E-03 -0.11357E-03 2495 0.210E-02 0.188E-01
RMM: 11 -0.160912829044E+04 -0.87549E-04 -0.75421E-04 2504 0.176E-02 0.145E-01
RMM: 12 -0.160912787520E+04 0.41524E-03 -0.36859E-04 2468 0.124E-02 0.958E-02
RMM: 13 -0.160912776322E+04 0.11198E-03 -0.13044E-04 2309 0.771E-03 0.436E-02
RMM: 14 -0.160912774675E+04 0.16475E-04 -0.53284E-05 1911 0.437E-03 0.290E-02
RMM: 15 -0.160912774161E+04 0.51347E-05 -0.23245E-05 1549 0.287E-03
2504 T= 1478. E= -.14735355E+04 F= -.16091277E+04 E0= -.16091391E+04 EK= 0.54840E+02 SP= 0.80E+02 SK= 0.26E+00
Information: wavefunction orthogonal band 1198 0.8988
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160940149638E+04 -0.27375E+00 -0.14937E+00 2420 0.869E-01 0.697E-01
RMM: 2 -0.160947633127E+04 -0.74835E-01 -0.40594E-01 2911 0.329E-01 0.105E+00
RMM: 3 -0.160974900896E+04 -0.27268E+00 -0.73870E-02 2559 0.151E-01 0.317E+00
RMM: 4 -0.160956750202E+04 0.18151E+00 -0.33371E-02 2455 0.111E-01 0.200E+00
RMM: 5 -0.160952357081E+04 0.43931E-01 -0.15916E-02 2564 0.702E-02 0.187E+00
RMM: 6 -0.160945445958E+04 0.69111E-01 -0.94951E-03 2500 0.544E-02 0.547E-01
RMM: 7 -0.160944545916E+04 0.90004E-02 -0.34697E-03 2470 0.371E-02 0.395E-01
RMM: 8 -0.160945367642E+04 -0.82173E-02 -0.31433E-03 2587 0.288E-02 0.461E-01
RMM: 9 -0.160944535623E+04 0.83202E-02 -0.21059E-03 2575 0.243E-02 0.240E-01
RMM: 10 -0.160944445190E+04 0.90433E-03 -0.12672E-03 2535 0.213E-02 0.207E-01
RMM: 11 -0.160944382151E+04 0.63039E-03 -0.72411E-04 2482 0.177E-02 0.108E-01
RMM: 12 -0.160944373594E+04 0.85570E-04 -0.27307E-04 2416 0.113E-02 0.804E-02
RMM: 13 -0.160944364205E+04 0.93891E-04 -0.80149E-05 2248 0.614E-03 0.395E-02
RMM: 14 -0.160944363095E+04 0.11098E-04 -0.29166E-05 1637 0.323E-03 0.270E-02
RMM: 15 -0.160944362743E+04 0.35153E-05 -0.12734E-05 1381 0.220E-03
2505 T= 1509. E= -.14735370E+04 F= -.16094436E+04 E0= -.16094601E+04 EK= 0.55999E+02 SP= 0.80E+02 SK= 0.26E+00
Information: wavefunction orthogonal band 1209 0.8463
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160954087691E+04 -0.97246E-01 -0.15790E+00 2420 0.889E-01 0.674E-01
RMM: 2 -0.160959017278E+04 -0.49296E-01 -0.43610E-01 2918 0.337E-01 0.534E-01
RMM: 3 -0.161040477543E+04 -0.81460E+00 -0.10537E-01 2616 0.168E-01 0.514E+00
RMM: 4 -0.160975425882E+04 0.65052E+00 -0.54701E-02 2472 0.132E-01 0.252E+00
RMM: 5 -0.160960792520E+04 0.14633E+00 -0.21773E-02 2469 0.923E-02 0.718E-01
RMM: 6 -0.160963501906E+04 -0.27094E-01 -0.10683E-02 2572 0.528E-02 0.137E+00
RMM: 7 -0.160959021323E+04 0.44806E-01 -0.74189E-03 2583 0.421E-02 0.373E-01
RMM: 8 -0.160959997229E+04 -0.97591E-02 -0.45562E-03 2568 0.352E-02 0.535E-01
RMM: 9 -0.160958839291E+04 0.11579E-01 -0.25901E-03 2533 0.282E-02 0.306E-01
RMM: 10 -0.160958693379E+04 0.14591E-02 -0.13256E-03 2497 0.225E-02 0.200E-01
RMM: 11 -0.160958700138E+04 -0.67589E-04 -0.10030E-03 2528 0.195E-02 0.184E-01
RMM: 12 -0.160958641785E+04 0.58353E-03 -0.46221E-04 2463 0.143E-02 0.960E-02
RMM: 13 -0.160958629772E+04 0.12013E-03 -0.15569E-04 2340 0.849E-03 0.451E-02
RMM: 14 -0.160958627780E+04 0.19916E-04 -0.47054E-05 1850 0.442E-03 0.311E-02
RMM: 15 -0.160958627424E+04 0.35596E-05 -0.20838E-05 1525 0.284E-03
2506 T= 1536. E= -.14735430E+04 F= -.16095863E+04 E0= -.16096052E+04 EK= 0.56987E+02 SP= 0.79E+02 SK= 0.25E+00
Information: wavefunction orthogonal band 1201 0.8843
Information: wavefunction orthogonal band 1204 0.8979
Information: wavefunction orthogonal band 1208 0.8947
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160955912396E+04 0.27154E-01 -0.16129E+00 2420 0.896E-01 0.646E-01
RMM: 2 -0.160961530906E+04 -0.56185E-01 -0.44449E-01 2909 0.341E-01 0.733E-01
RMM: 3 -0.161012812683E+04 -0.51282E+00 -0.87985E-02 2570 0.163E-01 0.451E+00
RMM: 4 -0.160981470924E+04 0.31342E+00 -0.52243E-02 2527 0.123E-01 0.234E+00
RMM: 5 -0.160974266037E+04 0.72049E-01 -0.26114E-02 2525 0.921E-02 0.199E+00
RMM: 6 -0.160961593393E+04 0.12673E+00 -0.90275E-03 2469 0.550E-02 0.708E-01
RMM: 7 -0.160961707760E+04 -0.11437E-02 -0.85519E-03 2601 0.462E-02 0.479E-01
RMM: 8 -0.160961190450E+04 0.51731E-02 -0.47552E-03 2539 0.366E-02 0.533E-01
RMM: 9 -0.160960589073E+04 0.60138E-02 -0.18276E-03 2453 0.277E-02 0.210E-01
RMM: 10 -0.160960589780E+04 -0.70727E-05 -0.12900E-03 2494 0.229E-02 0.194E-01
RMM: 11 -0.160960554443E+04 0.35338E-03 -0.74652E-04 2461 0.186E-02 0.121E-01
RMM: 12 -0.160960545100E+04 0.93430E-04 -0.30678E-04 2401 0.118E-02 0.859E-02
RMM: 13 -0.160960537854E+04 0.72451E-04 -0.10764E-04 2309 0.690E-03 0.495E-02
RMM: 14 -0.160960535350E+04 0.25042E-04 -0.42195E-05 1760 0.400E-03 0.281E-02
RMM: 15 -0.160960535103E+04 0.24709E-05 -0.18441E-05 1472 0.266E-03
2507 T= 1559. E= -.14735535E+04 F= -.16096054E+04 E0= -.16096237E+04 EK= 0.57827E+02 SP= 0.78E+02 SK= 0.22E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160933979709E+04 0.26556E+00 -0.16712E+00 2421 0.899E-01 0.647E-01
RMM: 2 -0.160964837825E+04 -0.30858E+00 -0.48372E-01 2894 0.353E-01 0.311E+00
RMM: 3 -0.160942893171E+04 0.21945E+00 -0.75584E-02 2567 0.157E-01 0.141E+00
RMM: 4 -0.161024061968E+04 -0.81169E+00 -0.74377E-02 2538 0.138E-01 0.545E+00
RMM: 5 -0.160941036199E+04 0.83026E+00 -0.37101E-02 2506 0.110E-01 0.779E-01
RMM: 6 -0.160939881452E+04 0.11547E-01 -0.12090E-02 2519 0.675E-02 0.500E-01
RMM: 7 -0.160939747100E+04 0.13435E-02 -0.68655E-03 2602 0.410E-02 0.442E-01
RMM: 8 -0.160939033988E+04 0.71311E-02 -0.26258E-03 2443 0.308E-02 0.272E-01
RMM: 9 -0.160939112448E+04 -0.78460E-03 -0.13436E-03 2463 0.228E-02 0.219E-01
RMM: 10 -0.160939375855E+04 -0.26341E-02 -0.13832E-03 2608 0.178E-02 0.310E-01
RMM: 11 -0.160938965987E+04 0.40987E-02 -0.10634E-03 2610 0.177E-02 0.160E-01
RMM: 12 -0.160938917833E+04 0.48154E-03 -0.34953E-04 2434 0.121E-02 0.792E-02
RMM: 13 -0.160938907000E+04 0.10834E-03 -0.11369E-04 2290 0.696E-03 0.342E-02
RMM: 14 -0.160938905630E+04 0.13699E-04 -0.43005E-05 1760 0.371E-03 0.271E-02
RMM: 15 -0.160938904717E+04 0.91332E-05 -0.13906E-05 1401 0.233E-03
2508 T= 1573. E= -.14735828E+04 F= -.16093890E+04 E0= -.16094040E+04 EK= 0.58367E+02 SP= 0.77E+02 SK= 0.19E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160858148747E+04 0.80757E+00 -0.17996E+00 2420 0.922E-01 0.662E-01
RMM: 2 -0.160890605733E+04 -0.32457E+00 -0.53549E-01 2898 0.371E-01 0.322E+00
RMM: 3 -0.160867969850E+04 0.22636E+00 -0.79065E-02 2577 0.160E-01 0.144E+00
RMM: 4 -0.160885806653E+04 -0.17837E+00 -0.51777E-02 2652 0.113E-01 0.169E+00
RMM: 5 -0.160877869132E+04 0.79375E-01 -0.23858E-02 2496 0.805E-02 0.256E+00
RMM: 6 -0.160863975186E+04 0.13894E+00 -0.12751E-02 2512 0.646E-02 0.503E-01
RMM: 7 -0.160863764757E+04 0.21043E-02 -0.64453E-03 2584 0.437E-02 0.321E-01
RMM: 8 -0.160864171772E+04 -0.40701E-02 -0.24733E-03 2490 0.288E-02 0.342E-01
RMM: 9 -0.160864036600E+04 0.13517E-02 -0.23229E-03 2594 0.243E-02 0.343E-01
RMM: 10 -0.160863643253E+04 0.39335E-02 -0.13482E-03 2516 0.222E-02 0.208E-01
RMM: 11 -0.160863604859E+04 0.38394E-03 -0.68526E-04 2476 0.171E-02 0.136E-01
RMM: 12 -0.160863584257E+04 0.20601E-03 -0.25975E-04 2365 0.111E-02 0.628E-02
RMM: 13 -0.160863580836E+04 0.34212E-04 -0.84335E-05 2255 0.596E-03 0.436E-02
RMM: 14 -0.160863578381E+04 0.24552E-04 -0.32711E-05 1677 0.357E-03 0.248E-02
RMM: 15 -0.160863578164E+04 0.21658E-05 -0.15595E-05 1410 0.248E-03
2509 T= 1572. E= -.14735905E+04 F= -.16086358E+04 E0= -.16086473E+04 EK= 0.58325E+02 SP= 0.77E+02 SK= 0.16E+00
Information: wavefunction orthogonal band 1208 0.8945
Information: wavefunction orthogonal band 1209 0.8707
Information: wavefunction orthogonal band 1210 0.8824
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160728418687E+04 0.13516E+01 -0.19954E+00 2420 0.978E-01 0.643E-01
RMM: 2 -0.160746313113E+04 -0.17894E+00 -0.54224E-01 2871 0.385E-01 0.204E+00
RMM: 3 -0.160743074456E+04 0.32387E-01 -0.79125E-02 2648 0.158E-01 0.203E+00
RMM: 4 -0.160765831029E+04 -0.22757E+00 -0.47133E-02 2576 0.113E-01 0.285E+00
RMM: 5 -0.160740363839E+04 0.25467E+00 -0.21066E-02 2481 0.823E-02 0.141E+00
RMM: 6 -0.160734548301E+04 0.58155E-01 -0.11156E-02 2508 0.608E-02 0.598E-01
RMM: 7 -0.160734950833E+04 -0.40253E-02 -0.52592E-03 2517 0.416E-02 0.502E-01
RMM: 8 -0.160735555353E+04 -0.60452E-02 -0.58496E-03 2650 0.368E-02 0.682E-01
RMM: 9 -0.160734123373E+04 0.14320E-01 -0.35373E-03 2579 0.330E-02 0.258E-01
RMM: 10 -0.160734117597E+04 0.57761E-04 -0.21642E-03 2549 0.266E-02 0.240E-01
RMM: 11 -0.160734029693E+04 0.87904E-03 -0.11005E-03 2484 0.212E-02 0.170E-01
RMM: 12 -0.160733966701E+04 0.62992E-03 -0.40755E-04 2421 0.135E-02 0.660E-02
RMM: 13 -0.160733961375E+04 0.53257E-04 -0.11391E-04 2349 0.699E-03 0.401E-02
RMM: 14 -0.160733959564E+04 0.18117E-04 -0.46329E-05 1809 0.407E-03 0.291E-02
RMM: 15 -0.160733958542E+04 0.10217E-04 -0.25678E-05 1541 0.298E-03 0.188E-02
RMM: 16 -0.160733958075E+04 0.46695E-05 -0.12186E-05 1375 0.221E-03
2510 T= 1556. E= -.14735449E+04 F= -.16073396E+04 E0= -.16073484E+04 EK= 0.57720E+02 SP= 0.76E+02 SK= 0.13E+00
Information: wavefunction orthogonal band 1204 0.8937
Information: wavefunction orthogonal band 1205 0.8813
Information: wavefunction orthogonal band 1206 0.8942
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160612021808E+04 0.12194E+01 -0.20258E+00 2420 0.101E+00 0.682E-01
RMM: 2 -0.160620591287E+04 -0.85695E-01 -0.48062E-01 2874 0.378E-01 0.131E+00
RMM: 3 -0.160644604828E+04 -0.24014E+00 -0.85241E-02 2600 0.163E-01 0.323E+00
RMM: 4 -0.160662330205E+04 -0.17725E+00 -0.50861E-02 2584 0.118E-01 0.343E+00
RMM: 5 -0.160621895848E+04 0.40434E+00 -0.20682E-02 2479 0.848E-02 0.141E+00
RMM: 6 -0.160617551190E+04 0.43447E-01 -0.13957E-02 2525 0.653E-02 0.588E-01
RMM: 7 -0.160617309399E+04 0.24179E-02 -0.58512E-03 2487 0.458E-02 0.527E-01
RMM: 8 -0.160619466783E+04 -0.21574E-01 -0.71358E-03 2659 0.419E-02 0.806E-01
RMM: 9 -0.160617157740E+04 0.23090E-01 -0.44287E-03 2605 0.353E-02 0.333E-01
RMM: 10 -0.160617027052E+04 0.13069E-02 -0.25032E-03 2528 0.302E-02 0.281E-01
RMM: 11 -0.160616950196E+04 0.76856E-03 -0.14333E-03 2500 0.231E-02 0.193E-01
RMM: 12 -0.160616849617E+04 0.10058E-02 -0.46807E-04 2426 0.144E-02 0.829E-02
RMM: 13 -0.160616837009E+04 0.12608E-03 -0.13874E-04 2344 0.776E-03 0.407E-02
RMM: 14 -0.160616835621E+04 0.13880E-04 -0.50116E-05 1924 0.439E-03 0.308E-02
RMM: 15 -0.160616834969E+04 0.65152E-05 -0.25312E-05 1576 0.300E-03
2511 T= 1542. E= -.14734904E+04 F= -.16061683E+04 E0= -.16061754E+04 EK= 0.57190E+02 SP= 0.75E+02 SK= 0.11E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160584359130E+04 0.32476E+00 -0.17148E+00 2420 0.938E-01 0.685E-01
RMM: 2 -0.160591404160E+04 -0.70450E-01 -0.42986E-01 2900 0.345E-01 0.117E+00
RMM: 3 -0.160618798913E+04 -0.27395E+00 -0.73401E-02 2606 0.150E-01 0.345E+00
RMM: 4 -0.160609027237E+04 0.97717E-01 -0.35488E-02 2499 0.108E-01 0.212E+00
RMM: 5 -0.160591777426E+04 0.17250E+00 -0.14871E-02 2474 0.719E-02 0.139E+00
RMM: 6 -0.160590383505E+04 0.13939E-01 -0.11501E-02 2528 0.597E-02 0.755E-01
RMM: 7 -0.160589040372E+04 0.13431E-01 -0.51662E-03 2488 0.433E-02 0.505E-01
RMM: 8 -0.160589905837E+04 -0.86547E-02 -0.46490E-03 2585 0.362E-02 0.498E-01
RMM: 9 -0.160589063439E+04 0.84240E-02 -0.31489E-03 2585 0.288E-02 0.338E-01
RMM: 10 -0.160588753513E+04 0.30993E-02 -0.22052E-03 2558 0.280E-02 0.263E-01
RMM: 11 -0.160588723411E+04 0.30102E-03 -0.12568E-03 2517 0.212E-02 0.182E-01
RMM: 12 -0.160588626971E+04 0.96440E-03 -0.43421E-04 2428 0.137E-02 0.808E-02
RMM: 13 -0.160588614522E+04 0.12449E-03 -0.11643E-04 2298 0.732E-03 0.329E-02
RMM: 14 -0.160588613249E+04 0.12730E-04 -0.42762E-05 1757 0.373E-03 0.226E-02
RMM: 15 -0.160588612882E+04 0.36725E-05 -0.14668E-05 1416 0.235E-03
2512 T= 1548. E= -.14735085E+04 F= -.16058861E+04 E0= -.16058932E+04 EK= 0.57435E+02 SP= 0.75E+02 SK= 0.94E-01
Information: wavefunction orthogonal band 1197 0.8787
Information: wavefunction orthogonal band 1204 0.8794
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160626143522E+04 -0.37530E+00 -0.13710E+00 2420 0.835E-01 0.637E-01
RMM: 2 -0.160633225277E+04 -0.70818E-01 -0.35123E-01 2895 0.312E-01 0.113E+00
RMM: 3 -0.160653052554E+04 -0.19827E+00 -0.62898E-02 2586 0.140E-01 0.294E+00
RMM: 4 -0.160679211615E+04 -0.26159E+00 -0.43250E-02 2530 0.112E-01 0.387E+00
RMM: 5 -0.160631469713E+04 0.47742E+00 -0.19791E-02 2473 0.837E-02 0.990E-01
RMM: 6 -0.160631331900E+04 0.13781E-02 -0.11591E-02 2530 0.614E-02 0.642E-01
RMM: 7 -0.160630027650E+04 0.13043E-01 -0.42568E-03 2460 0.391E-02 0.382E-01
RMM: 8 -0.160629917435E+04 0.11022E-02 -0.20961E-03 2480 0.279E-02 0.289E-01
RMM: 9 -0.160630088468E+04 -0.17103E-02 -0.16736E-03 2547 0.231E-02 0.315E-01
RMM: 10 -0.160630027736E+04 0.60732E-03 -0.14573E-03 2603 0.196E-02 0.241E-01
RMM: 11 -0.160629816102E+04 0.21163E-02 -0.81022E-04 2527 0.170E-02 0.154E-01
RMM: 12 -0.160629763332E+04 0.52770E-03 -0.31822E-04 2436 0.116E-02 0.694E-02
RMM: 13 -0.160629751275E+04 0.12057E-03 -0.10398E-04 2291 0.651E-03 0.397E-02
RMM: 14 -0.160629747458E+04 0.38174E-04 -0.36771E-05 1688 0.371E-03 0.194E-02
RMM: 15 -0.160629747131E+04 0.32669E-05 -0.13094E-05 1382 0.226E-03
2513 T= 1571. E= -.14735736E+04 F= -.16062975E+04 E0= -.16063057E+04 EK= 0.58286E+02 SP= 0.74E+02 SK= 0.75E-01
Information: wavefunction orthogonal band 1210 0.8869
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160652165701E+04 -0.22418E+00 -0.15338E+00 2421 0.904E-01 0.747E-01
RMM: 2 -0.160663466674E+04 -0.11301E+00 -0.34101E-01 2840 0.328E-01 0.133E+00
RMM: 3 -0.160682780909E+04 -0.19314E+00 -0.74714E-02 2613 0.149E-01 0.317E+00
RMM: 4 -0.160701009563E+04 -0.18229E+00 -0.67704E-02 2521 0.134E-01 0.317E+00
RMM: 5 -0.160692516174E+04 0.84934E-01 -0.48329E-02 2557 0.114E-01 0.422E+00
RMM: 6 -0.160656361811E+04 0.36154E+00 -0.28143E-02 2527 0.982E-02 0.634E-01
RMM: 7 -0.160656462897E+04 -0.10109E-02 -0.12148E-02 2545 0.613E-02 0.471E-01
RMM: 8 -0.160657738563E+04 -0.12757E-01 -0.69518E-03 2546 0.422E-02 0.682E-01
RMM: 9 -0.160655640419E+04 0.20981E-01 -0.32629E-03 2483 0.330E-02 0.248E-01
RMM: 10 -0.160655651735E+04 -0.11315E-03 -0.17628E-03 2477 0.259E-02 0.254E-01
RMM: 11 -0.160655629097E+04 0.22638E-03 -0.99977E-04 2480 0.203E-02 0.181E-01
RMM: 12 -0.160655554882E+04 0.74215E-03 -0.48706E-04 2456 0.144E-02 0.950E-02
RMM: 13 -0.160655543087E+04 0.11795E-03 -0.16221E-04 2337 0.844E-03 0.620E-02
RMM: 14 -0.160655538414E+04 0.46724E-04 -0.77886E-05 2170 0.499E-03 0.424E-02
RMM: 15 -0.160655534855E+04 0.35591E-04 -0.29321E-05 1629 0.322E-03 0.225E-02
RMM: 16 -0.160655534216E+04 0.63941E-05 -0.12353E-05 1376 0.225E-03
2514 T= 1589. E= -.14736018E+04 F= -.16065553E+04 E0= -.16065652E+04 EK= 0.58959E+02 SP= 0.74E+02 SK= 0.53E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160621377230E+04 0.34158E+00 -0.17129E+00 2421 0.941E-01 0.753E-01
RMM: 2 -0.160633042994E+04 -0.11666E+00 -0.37894E-01 2829 0.350E-01 0.144E+00
RMM: 3 -0.160652099507E+04 -0.19057E+00 -0.78528E-02 2624 0.153E-01 0.327E+00
RMM: 4 -0.160681601540E+04 -0.29502E+00 -0.70729E-02 2504 0.139E-01 0.375E+00
RMM: 5 -0.160650918384E+04 0.30683E+00 -0.43895E-02 2537 0.113E-01 0.296E+00
RMM: 6 -0.160625793694E+04 0.25125E+00 -0.22483E-02 2504 0.892E-02 0.565E-01
RMM: 7 -0.160627365253E+04 -0.15716E-01 -0.12098E-02 2586 0.556E-02 0.622E-01
RMM: 8 -0.160625995704E+04 0.13695E-01 -0.64066E-03 2511 0.428E-02 0.623E-01
RMM: 9 -0.160625256385E+04 0.73932E-02 -0.28999E-03 2465 0.344E-02 0.298E-01
RMM: 10 -0.160625226477E+04 0.29908E-03 -0.18075E-03 2483 0.269E-02 0.262E-01
RMM: 11 -0.160625148879E+04 0.77598E-03 -0.97082E-04 2444 0.208E-02 0.136E-01
RMM: 12 -0.160625127854E+04 0.21025E-03 -0.40647E-04 2421 0.134E-02 0.925E-02
RMM: 13 -0.160625117258E+04 0.10596E-03 -0.14389E-04 2335 0.780E-03 0.563E-02
RMM: 14 -0.160625110651E+04 0.66070E-04 -0.78547E-05 2148 0.474E-03 0.297E-02
RMM: 15 -0.160625109639E+04 0.10123E-04 -0.28011E-05 1615 0.315E-03 0.245E-02
RMM: 16 -0.160625108511E+04 0.11273E-04 -0.13721E-05 1378 0.230E-03 0.155E-02
RMM: 17 -0.160625108311E+04 0.19993E-05 -0.66622E-06 1371 0.161E-03
2515 T= 1591. E= -.14735867E+04 F= -.16062511E+04 E0= -.16062616E+04 EK= 0.59029E+02 SP= 0.74E+02 SK= 0.32E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160556385217E+04 0.68723E+00 -0.16665E+00 2421 0.905E-01 0.658E-01
RMM: 2 -0.160562130330E+04 -0.57451E-01 -0.41071E-01 2873 0.350E-01 0.935E-01
RMM: 3 -0.160602827610E+04 -0.40697E+00 -0.85877E-02 2551 0.164E-01 0.428E+00
RMM: 4 -0.160590437093E+04 0.12391E+00 -0.59817E-02 2606 0.121E-01 0.227E+00
RMM: 5 -0.160590351889E+04 0.85204E-03 -0.32066E-02 2512 0.991E-02 0.307E+00
RMM: 6 -0.160562344123E+04 0.28008E+00 -0.19433E-02 2527 0.766E-02 0.718E-01
RMM: 7 -0.160561123114E+04 0.12210E-01 -0.95125E-03 2545 0.542E-02 0.435E-01
RMM: 8 -0.160562503883E+04 -0.13808E-01 -0.72321E-03 2607 0.400E-02 0.691E-01
RMM: 9 -0.160560624730E+04 0.18792E-01 -0.33550E-03 2506 0.337E-02 0.304E-01
RMM: 10 -0.160560536529E+04 0.88202E-03 -0.17158E-03 2491 0.259E-02 0.205E-01
RMM: 11 -0.160560582987E+04 -0.46458E-03 -0.11127E-03 2500 0.207E-02 0.198E-01
RMM: 12 -0.160560497777E+04 0.85209E-03 -0.56588E-04 2474 0.151E-02 0.872E-02
RMM: 13 -0.160560485546E+04 0.12231E-03 -0.18128E-04 2363 0.895E-03 0.546E-02
RMM: 14 -0.160560480819E+04 0.47268E-04 -0.83313E-05 2203 0.498E-03 0.353E-02
RMM: 15 -0.160560478303E+04 0.25160E-04 -0.26660E-05 1625 0.317E-03 0.241E-02
RMM: 16 -0.160560477529E+04 0.77444E-05 -0.11535E-05 1376 0.214E-03
2516 T= 1582. E= -.14735539E+04 F= -.16056048E+04 E0= -.16056139E+04 EK= 0.58686E+02 SP= 0.73E+02 SK= 0.17E-01
Information: wavefunction orthogonal band 1208 0.8953
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160498840005E+04 0.61638E+00 -0.15923E+00 2420 0.886E-01 0.618E-01
RMM: 2 -0.160530621200E+04 -0.31781E+00 -0.43155E-01 2878 0.347E-01 0.324E+00
RMM: 3 -0.160507174410E+04 0.23447E+00 -0.68686E-02 2578 0.150E-01 0.132E+00
RMM: 4 -0.160559784181E+04 -0.52610E+00 -0.62748E-02 2647 0.114E-01 0.319E+00
RMM: 5 -0.160512336605E+04 0.47448E+00 -0.34574E-02 2536 0.981E-02 0.208E+00
RMM: 6 -0.160503589723E+04 0.87469E-01 -0.16313E-02 2511 0.740E-02 0.490E-01
RMM: 7 -0.160504003053E+04 -0.41333E-02 -0.88046E-03 2624 0.449E-02 0.413E-01
RMM: 8 -0.160504690402E+04 -0.68735E-02 -0.57285E-03 2575 0.375E-02 0.635E-01
RMM: 9 -0.160503195674E+04 0.14947E-01 -0.33291E-03 2536 0.333E-02 0.298E-01
RMM: 10 -0.160503131176E+04 0.64498E-03 -0.15679E-03 2469 0.256E-02 0.205E-01
RMM: 11 -0.160503109147E+04 0.22029E-03 -0.73970E-04 2441 0.182E-02 0.162E-01
RMM: 12 -0.160503079752E+04 0.29395E-03 -0.31239E-04 2409 0.121E-02 0.801E-02
RMM: 13 -0.160503071915E+04 0.78375E-04 -0.10711E-04 2296 0.706E-03 0.369E-02
RMM: 14 -0.160503071652E+04 0.26270E-05 -0.42739E-05 1770 0.380E-03
2517 T= 1572. E= -.14735322E+04 F= -.16050307E+04 E0= -.16050372E+04 EK= 0.58324E+02 SP= 0.73E+02 SK= 0.79E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160471542897E+04 0.31529E+00 -0.15414E+00 2420 0.876E-01 0.613E-01
RMM: 2 -0.160547337319E+04 -0.75794E+00 -0.44623E-01 2864 0.345E-01 0.514E+00
RMM: 3 -0.160476751188E+04 0.70586E+00 -0.81678E-02 2535 0.164E-01 0.900E-01
RMM: 4 -0.160541450136E+04 -0.64699E+00 -0.70642E-02 2579 0.131E-01 0.406E+00
RMM: 5 -0.160480526802E+04 0.60923E+00 -0.34173E-02 2504 0.102E-01 0.147E+00
RMM: 6 -0.160476494247E+04 0.40326E-01 -0.13984E-02 2503 0.703E-02 0.496E-01
RMM: 7 -0.160476939371E+04 -0.44512E-02 -0.77400E-03 2570 0.448E-02 0.545E-01
RMM: 8 -0.160477807285E+04 -0.86791E-02 -0.69223E-03 2623 0.402E-02 0.637E-01
RMM: 9 -0.160475885585E+04 0.19217E-01 -0.39208E-03 2561 0.337E-02 0.272E-01
RMM: 10 -0.160475725285E+04 0.16030E-02 -0.15548E-03 2465 0.255E-02 0.192E-01
RMM: 11 -0.160475696665E+04 0.28620E-03 -0.65915E-04 2438 0.170E-02 0.145E-01
RMM: 12 -0.160475668326E+04 0.28339E-03 -0.25802E-04 2361 0.109E-02 0.643E-02
RMM: 13 -0.160475665313E+04 0.30126E-04 -0.10787E-04 2323 0.594E-03 0.390E-02
RMM: 14 -0.160475663561E+04 0.17528E-04 -0.35546E-05 1696 0.356E-03 0.222E-02
RMM: 15 -0.160475663752E+04 -0.19182E-05 -0.15069E-05 1419 0.237E-03
2518 T= 1568. E= -.14735249E+04 F= -.16047566E+04 E0= -.16047603E+04 EK= 0.58177E+02 SP= 0.73E+02 SK= 0.25E-02
Information: wavefunction orthogonal band 1204 0.8990
Information: wavefunction orthogonal band 1210 0.8573
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160482171097E+04 -0.65075E-01 -0.14670E+00 2420 0.861E-01 0.649E-01
RMM: 2 -0.160498018288E+04 -0.15847E+00 -0.39611E-01 2909 0.322E-01 0.168E+00
RMM: 3 -0.160499284807E+04 -0.12665E-01 -0.59428E-02 2647 0.135E-01 0.247E+00
RMM: 4 -0.160508851134E+04 -0.95663E-01 -0.52010E-02 2550 0.115E-01 0.234E+00
RMM: 5 -0.160519890047E+04 -0.11039E+00 -0.43088E-02 2612 0.102E-01 0.316E+00
RMM: 6 -0.160487407799E+04 0.32482E+00 -0.22946E-02 2545 0.866E-02 0.775E-01
RMM: 7 -0.160487000144E+04 0.40766E-02 -0.98568E-03 2534 0.551E-02 0.509E-01
RMM: 8 -0.160486761614E+04 0.23853E-02 -0.52092E-03 2537 0.375E-02 0.516E-01
RMM: 9 -0.160486060185E+04 0.70143E-02 -0.26258E-03 2490 0.315E-02 0.255E-01
RMM: 10 -0.160486018314E+04 0.41871E-03 -0.15398E-03 2483 0.249E-02 0.220E-01
RMM: 11 -0.160486009233E+04 0.90811E-04 -0.94704E-04 2479 0.197E-02 0.177E-01
RMM: 12 -0.160485938293E+04 0.70940E-03 -0.41328E-04 2437 0.133E-02 0.831E-02
RMM: 13 -0.160485925880E+04 0.12413E-03 -0.14407E-04 2338 0.775E-03 0.476E-02
RMM: 14 -0.160485920420E+04 0.54603E-04 -0.54145E-05 1889 0.430E-03 0.237E-02
RMM: 15 -0.160485919312E+04 0.11082E-04 -0.19416E-05 1490 0.266E-03 0.205E-02
RMM: 16 -0.160485918795E+04 0.51649E-05 -0.97090E-06 1373 0.194E-03
2519 T= 1572. E= -.14735329E+04 F= -.16048592E+04 E0= -.16048610E+04 EK= 0.58326E+02 SP= 0.73E+02 SK= 0.13E-03
Information: wavefunction orthogonal band 1208 0.8996
Information: wavefunction orthogonal band 1209 0.8753
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160518757084E+04 -0.32838E+00 -0.13231E+00 2420 0.820E-01 0.642E-01
RMM: 2 -0.160525150129E+04 -0.63930E-01 -0.34602E-01 2909 0.304E-01 0.114E+00
RMM: 3 -0.160554874036E+04 -0.29724E+00 -0.61519E-02 2606 0.137E-01 0.358E+00
RMM: 4 -0.160555959367E+04 -0.10853E-01 -0.50570E-02 2616 0.107E-01 0.233E+00
RMM: 5 -0.160536643967E+04 0.19315E+00 -0.27329E-02 2520 0.883E-02 0.229E+00
RMM: 6 -0.160523387161E+04 0.13257E+00 -0.18745E-02 2569 0.752E-02 0.768E-01
RMM: 7 -0.160522816647E+04 0.57051E-02 -0.79949E-03 2528 0.504E-02 0.430E-01
RMM: 8 -0.160523728932E+04 -0.91229E-02 -0.57214E-03 2581 0.372E-02 0.643E-01
RMM: 9 -0.160522286348E+04 0.14426E-01 -0.25995E-03 2493 0.303E-02 0.227E-01
RMM: 10 -0.160522257076E+04 0.29273E-03 -0.12802E-03 2477 0.226E-02 0.189E-01
RMM: 11 -0.160522256294E+04 0.78176E-05 -0.80182E-04 2499 0.180E-02 0.199E-01
RMM: 12 -0.160522199930E+04 0.56364E-03 -0.36381E-04 2431 0.131E-02 0.698E-02
RMM: 13 -0.160522195408E+04 0.45218E-04 -0.12254E-04 2315 0.727E-03 0.419E-02
RMM: 14 -0.160522192813E+04 0.25948E-04 -0.40918E-05 1748 0.398E-03 0.228E-02
RMM: 15 -0.160522192701E+04 0.11217E-05 -0.22008E-05 1529 0.247E-03
2520 T= 1581. E= -.14735510E+04 F= -.16052219E+04 E0= -.16052250E+04 EK= 0.58656E+02 SP= 0.73E+02 SK= 0.95E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160556420296E+04 -0.34227E+00 -0.13111E+00 2420 0.819E-01 0.675E-01
RMM: 2 -0.160568069524E+04 -0.11649E+00 -0.33612E-01 2896 0.303E-01 0.177E+00
RMM: 3 -0.160574545999E+04 -0.64765E-01 -0.56758E-02 2634 0.131E-01 0.258E+00
RMM: 4 -0.160570219355E+04 0.43266E-01 -0.35004E-02 2502 0.105E-01 0.154E+00
RMM: 5 -0.160560836604E+04 0.93828E-01 -0.13005E-02 2466 0.708E-02 0.807E-01
RMM: 6 -0.160563528544E+04 -0.26919E-01 -0.71012E-03 2582 0.427E-02 0.969E-01
RMM: 7 -0.160561345293E+04 0.21833E-01 -0.58689E-03 2585 0.393E-02 0.560E-01
RMM: 8 -0.160560624379E+04 0.72091E-02 -0.40824E-03 2595 0.332E-02 0.498E-01
RMM: 9 -0.160559948691E+04 0.67569E-02 -0.26964E-03 2573 0.289E-02 0.301E-01
RMM: 10 -0.160559865798E+04 0.82893E-03 -0.13985E-03 2491 0.234E-02 0.240E-01
RMM: 11 -0.160559781402E+04 0.84396E-03 -0.62596E-04 2439 0.166E-02 0.116E-01
RMM: 12 -0.160559756501E+04 0.24901E-03 -0.21409E-04 2386 0.981E-03 0.718E-02
RMM: 13 -0.160559746450E+04 0.10050E-03 -0.77327E-05 2241 0.554E-03 0.363E-02
RMM: 14 -0.160559743456E+04 0.29944E-04 -0.28384E-05 1618 0.334E-03 0.194E-02
RMM: 15 -0.160559743437E+04 0.19243E-06 -0.12303E-05 1382 0.217E-03
2521 T= 1589. E= -.14735500E+04 F= -.16055974E+04 E0= -.16056046E+04 EK= 0.58939E+02 SP= 0.73E+02 SK= 0.60E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160587975072E+04 -0.28232E+00 -0.13580E+00 2420 0.832E-01 0.661E-01
RMM: 2 -0.160596875296E+04 -0.89002E-01 -0.34646E-01 2908 0.308E-01 0.141E+00
RMM: 3 -0.160611266194E+04 -0.14391E+00 -0.60117E-02 2609 0.136E-01 0.287E+00
RMM: 4 -0.160647225399E+04 -0.35959E+00 -0.57906E-02 2509 0.128E-01 0.464E+00
RMM: 5 -0.160609112671E+04 0.38113E+00 -0.41169E-02 2568 0.106E-01 0.160E+00
RMM: 6 -0.160592218340E+04 0.16894E+00 -0.14132E-02 2483 0.717E-02 0.534E-01
RMM: 7 -0.160592691105E+04 -0.47276E-02 -0.93853E-03 2560 0.500E-02 0.542E-01
RMM: 8 -0.160593150328E+04 -0.45922E-02 -0.65512E-03 2597 0.399E-02 0.614E-01
RMM: 9 -0.160591464610E+04 0.16857E-01 -0.30761E-03 2523 0.303E-02 0.233E-01
RMM: 10 -0.160591428417E+04 0.36192E-03 -0.14130E-03 2472 0.237E-02 0.204E-01
RMM: 11 -0.160591398373E+04 0.30045E-03 -0.70202E-04 2448 0.177E-02 0.124E-01
RMM: 12 -0.160591379381E+04 0.18992E-03 -0.30398E-04 2433 0.114E-02 0.873E-02
RMM: 13 -0.160591365721E+04 0.13660E-03 -0.10690E-04 2321 0.681E-03 0.347E-02
RMM: 14 -0.160591364190E+04 0.15307E-04 -0.40424E-05 1724 0.358E-03 0.277E-02
RMM: 15 -0.160591363403E+04 0.78702E-05 -0.14445E-05 1411 0.233E-03
2522 T= 1593. E= -.14735359E+04 F= -.16059136E+04 E0= -.16059247E+04 EK= 0.59090E+02 SP= 0.73E+02 SK= 0.16E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160626114267E+04 -0.34750E+00 -0.14277E+00 2420 0.843E-01 0.653E-01
RMM: 2 -0.160674021961E+04 -0.47908E+00 -0.40700E-01 2889 0.325E-01 0.422E+00
RMM: 3 -0.160632534077E+04 0.41488E+00 -0.69574E-02 2561 0.151E-01 0.117E+00
RMM: 4 -0.160641960135E+04 -0.94261E-01 -0.44189E-02 2612 0.110E-01 0.177E+00
RMM: 5 -0.160637821667E+04 0.41385E-01 -0.18320E-02 2488 0.739E-02 0.145E+00
RMM: 6 -0.160630539027E+04 0.72826E-01 -0.68694E-03 2499 0.465E-02 0.603E-01
RMM: 7 -0.160630243829E+04 0.29520E-02 -0.56698E-03 2583 0.406E-02 0.368E-01
RMM: 8 -0.160630496868E+04 -0.25304E-02 -0.29422E-03 2502 0.314E-02 0.339E-01
RMM: 9 -0.160630683026E+04 -0.18616E-02 -0.29789E-03 2629 0.274E-02 0.401E-01
RMM: 10 -0.160630113851E+04 0.56918E-02 -0.15076E-03 2531 0.221E-02 0.250E-01
RMM: 11 -0.160629995991E+04 0.11786E-02 -0.68961E-04 2481 0.167E-02 0.158E-01
RMM: 12 -0.160629965858E+04 0.30134E-03 -0.26889E-04 2347 0.109E-02 0.631E-02
RMM: 13 -0.160629958195E+04 0.76622E-04 -0.85903E-05 2281 0.601E-03 0.315E-02
RMM: 14 -0.160629957351E+04 0.84435E-05 -0.39570E-05 1714 0.344E-03
2523 T= 1596. E= -.14735284E+04 F= -.16062996E+04 E0= -.16063130E+04 EK= 0.59213E+02 SP= 0.74E+02 SK= 0.32E-01
Information: wavefunction orthogonal band 1207 0.8853
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160680140553E+04 -0.50182E+00 -0.14243E+00 2420 0.845E-01 0.625E-01
RMM: 2 -0.160783865553E+04 -0.10372E+01 -0.44012E-01 2851 0.335E-01 0.610E+00
RMM: 3 -0.160685354948E+04 0.98511E+00 -0.91910E-02 2508 0.174E-01 0.101E+00
RMM: 4 -0.160709727764E+04 -0.24373E+00 -0.62007E-02 2621 0.126E-01 0.217E+00
RMM: 5 -0.160699406177E+04 0.10322E+00 -0.29215E-02 2508 0.891E-02 0.205E+00
RMM: 6 -0.160684550593E+04 0.14856E+00 -0.12672E-02 2479 0.665E-02 0.527E-01
RMM: 7 -0.160684522961E+04 0.27632E-03 -0.62501E-03 2573 0.427E-02 0.402E-01
RMM: 8 -0.160685722560E+04 -0.11996E-01 -0.55054E-03 2633 0.346E-02 0.578E-01
RMM: 9 -0.160684323675E+04 0.13989E-01 -0.33116E-03 2583 0.289E-02 0.296E-01
RMM: 10 -0.160684158790E+04 0.16488E-02 -0.15072E-03 2484 0.242E-02 0.209E-01
RMM: 11 -0.160684130392E+04 0.28398E-03 -0.85238E-04 2484 0.183E-02 0.179E-01
RMM: 12 -0.160684088573E+04 0.41819E-03 -0.35257E-04 2411 0.127E-02 0.770E-02
RMM: 13 -0.160684078238E+04 0.10335E-03 -0.11446E-04 2295 0.713E-03 0.365E-02
RMM: 14 -0.160684076332E+04 0.19065E-04 -0.45691E-05 1856 0.409E-03 0.244E-02
RMM: 15 -0.160684075755E+04 0.57676E-05 -0.29171E-05 1605 0.297E-03
2524 T= 1600. E= -.14735510E+04 F= -.16068408E+04 E0= -.16068558E+04 EK= 0.59367E+02 SP= 0.74E+02 SK= 0.55E-01
Information: wavefunction orthogonal band 1204 0.8894
Information: wavefunction orthogonal band 1210 0.8932
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160729359717E+04 -0.45283E+00 -0.13723E+00 2421 0.849E-01 0.650E-01
RMM: 2 -0.160745962714E+04 -0.16603E+00 -0.36278E-01 2898 0.314E-01 0.211E+00
RMM: 3 -0.160742807770E+04 0.31549E-01 -0.57769E-02 2597 0.136E-01 0.215E+00
RMM: 4 -0.160754816672E+04 -0.12009E+00 -0.48642E-02 2558 0.113E-01 0.191E+00
RMM: 5 -0.160751431983E+04 0.33847E-01 -0.27163E-02 2525 0.868E-02 0.228E+00
RMM: 6 -0.160733644450E+04 0.17788E+00 -0.14465E-02 2510 0.683E-02 0.703E-01
RMM: 7 -0.160733301911E+04 0.34254E-02 -0.57178E-03 2503 0.460E-02 0.370E-01
RMM: 8 -0.160734183637E+04 -0.88173E-02 -0.42943E-03 2595 0.316E-02 0.568E-01
RMM: 9 -0.160733054159E+04 0.11295E-01 -0.27829E-03 2557 0.285E-02 0.263E-01
RMM: 10 -0.160732966373E+04 0.87786E-03 -0.15042E-03 2500 0.241E-02 0.187E-01
RMM: 11 -0.160732948677E+04 0.17696E-03 -0.76659E-04 2468 0.179E-02 0.161E-01
RMM: 12 -0.160732909797E+04 0.38880E-03 -0.33097E-04 2415 0.120E-02 0.801E-02
RMM: 13 -0.160732897686E+04 0.12111E-03 -0.10653E-04 2302 0.700E-03 0.368E-02
RMM: 14 -0.160732896535E+04 0.11513E-04 -0.42781E-05 1777 0.392E-03 0.312E-02
RMM: 15 -0.160732895026E+04 0.15090E-04 -0.18689E-05 1471 0.269E-03 0.165E-02
RMM: 16 -0.160732895061E+04 -0.35149E-06 -0.92703E-06 1372 0.187E-03
2525 T= 1600. E= -.14735793E+04 F= -.16073290E+04 E0= -.16073455E+04 EK= 0.59363E+02 SP= 0.74E+02 SK= 0.84E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160738788140E+04 -0.58931E-01 -0.14187E+00 2420 0.868E-01 0.678E-01
RMM: 2 -0.160743024096E+04 -0.42360E-01 -0.35969E-01 2903 0.317E-01 0.575E-01
RMM: 3 -0.160812077492E+04 -0.69053E+00 -0.91986E-02 2538 0.164E-01 0.494E+00
RMM: 4 -0.160769652715E+04 0.42425E+00 -0.53938E-02 2507 0.126E-01 0.208E+00
RMM: 5 -0.160767225716E+04 0.24270E-01 -0.30517E-02 2542 0.938E-02 0.299E+00
RMM: 6 -0.160743662051E+04 0.23564E+00 -0.19761E-02 2525 0.782E-02 0.774E-01
RMM: 7 -0.160742743622E+04 0.91843E-02 -0.88943E-03 2511 0.560E-02 0.399E-01
RMM: 8 -0.160743958064E+04 -0.12144E-01 -0.53712E-03 2579 0.367E-02 0.630E-01
RMM: 9 -0.160742590204E+04 0.13679E-01 -0.29294E-03 2521 0.294E-02 0.311E-01
RMM: 10 -0.160742449296E+04 0.14091E-02 -0.11616E-03 2460 0.219E-02 0.194E-01
RMM: 11 -0.160742458651E+04 -0.93554E-04 -0.89552E-04 2509 0.187E-02 0.204E-01
RMM: 12 -0.160742417415E+04 0.41236E-03 -0.48277E-04 2465 0.147E-02 0.848E-02
RMM: 13 -0.160742408320E+04 0.90947E-04 -0.15640E-04 2317 0.844E-03 0.512E-02
RMM: 14 -0.160742406179E+04 0.21415E-04 -0.54847E-05 1950 0.472E-03 0.324E-02
RMM: 15 -0.160742405455E+04 0.72398E-05 -0.22274E-05 1545 0.288E-03
2526 T= 1587. E= -.14735888E+04 F= -.16074241E+04 E0= -.16074420E+04 EK= 0.58890E+02 SP= 0.75E+02 SK= 0.12E+00
Information: wavefunction orthogonal band 1209 0.8877
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160687317357E+04 0.55089E+00 -0.14331E+00 2420 0.875E-01 0.660E-01
RMM: 2 -0.160701312604E+04 -0.13995E+00 -0.35773E-01 2871 0.323E-01 0.209E+00
RMM: 3 -0.160701325167E+04 -0.12563E-03 -0.60296E-02 2625 0.137E-01 0.208E+00
RMM: 4 -0.160705604235E+04 -0.42791E-01 -0.32160E-02 2577 0.979E-02 0.148E+00
RMM: 5 -0.160698361885E+04 0.72424E-01 -0.15134E-02 2489 0.672E-02 0.182E+00
RMM: 6 -0.160691637706E+04 0.67242E-01 -0.90678E-03 2510 0.551E-02 0.508E-01
RMM: 7 -0.160691170995E+04 0.46671E-02 -0.36702E-03 2478 0.373E-02 0.356E-01
RMM: 8 -0.160691266857E+04 -0.95862E-03 -0.22281E-03 2502 0.274E-02 0.283E-01
RMM: 9 -0.160691752350E+04 -0.48549E-02 -0.22736E-03 2639 0.230E-02 0.364E-01
RMM: 10 -0.160691044389E+04 0.70796E-02 -0.14958E-03 2579 0.221E-02 0.179E-01
RMM: 11 -0.160691033348E+04 0.11041E-03 -0.58250E-04 2453 0.159E-02 0.134E-01
RMM: 12 -0.160691002683E+04 0.30665E-03 -0.20349E-04 2328 0.981E-03 0.595E-02
RMM: 13 -0.160690999642E+04 0.30403E-04 -0.64638E-05 2084 0.512E-03 0.373E-02
RMM: 14 -0.160690998216E+04 0.14263E-04 -0.25231E-05 1585 0.317E-03 0.160E-02
RMM: 15 -0.160690998352E+04 -0.13583E-05 -0.10911E-05 1374 0.202E-03
2527 T= 1557. E= -.14735773E+04 F= -.16069100E+04 E0= -.16069287E+04 EK= 0.57753E+02 SP= 0.75E+02 SK= 0.15E+00
Information: wavefunction orthogonal band 1206 0.8793
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160581712125E+04 0.10929E+01 -0.14764E+00 2420 0.884E-01 0.600E-01
RMM: 2 -0.160592940395E+04 -0.11228E+00 -0.36181E-01 2875 0.329E-01 0.151E+00
RMM: 3 -0.160595732046E+04 -0.27917E-01 -0.60171E-02 2653 0.136E-01 0.203E+00
RMM: 4 -0.160652599992E+04 -0.56868E+00 -0.54245E-02 2531 0.120E-01 0.475E+00
RMM: 5 -0.160590268108E+04 0.62332E+00 -0.31100E-02 2509 0.101E-01 0.115E+00
RMM: 6 -0.160586218150E+04 0.40500E-01 -0.11236E-02 2486 0.668E-02 0.509E-01
RMM: 7 -0.160586003050E+04 0.21510E-02 -0.47468E-03 2504 0.404E-02 0.423E-01
RMM: 8 -0.160587153344E+04 -0.11503E-01 -0.52182E-03 2620 0.342E-02 0.614E-01
RMM: 9 -0.160585535666E+04 0.16177E-01 -0.25330E-03 2523 0.289E-02 0.230E-01
RMM: 10 -0.160585536734E+04 -0.10674E-04 -0.14446E-03 2520 0.230E-02 0.195E-01
RMM: 11 -0.160585518254E+04 0.18479E-03 -0.66823E-04 2453 0.169E-02 0.119E-01
RMM: 12 -0.160585485212E+04 0.33042E-03 -0.29097E-04 2439 0.108E-02 0.878E-02
RMM: 13 -0.160585470303E+04 0.14909E-03 -0.10085E-04 2279 0.679E-03 0.361E-02
RMM: 14 -0.160585469240E+04 0.10625E-04 -0.37505E-05 1705 0.374E-03 0.236E-02
RMM: 15 -0.160585468458E+04 0.78212E-05 -0.14263E-05 1389 0.236E-03
2528 T= 1511. E= -.14735349E+04 F= -.16058547E+04 E0= -.16058717E+04 EK= 0.56068E+02 SP= 0.76E+02 SK= 0.16E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160464862712E+04 0.12061E+01 -0.15219E+00 2420 0.891E-01 0.577E-01
RMM: 2 -0.160484457859E+04 -0.19595E+00 -0.38985E-01 2885 0.335E-01 0.202E+00
RMM: 3 -0.160475210663E+04 0.92472E-01 -0.63639E-02 2641 0.140E-01 0.164E+00
RMM: 4 -0.160520177758E+04 -0.44967E+00 -0.48326E-02 2623 0.107E-01 0.392E+00
RMM: 5 -0.160478952546E+04 0.41225E+00 -0.36876E-02 2558 0.102E-01 0.187E+00
RMM: 6 -0.160469700655E+04 0.92519E-01 -0.15398E-02 2491 0.753E-02 0.630E-01
RMM: 7 -0.160469084977E+04 0.61568E-02 -0.69303E-03 2540 0.459E-02 0.322E-01
RMM: 8 -0.160470144899E+04 -0.10599E-01 -0.41253E-03 2557 0.337E-02 0.512E-01
RMM: 9 -0.160469155042E+04 0.98986E-02 -0.27983E-03 2557 0.282E-02 0.303E-01
RMM: 10 -0.160468899575E+04 0.25547E-02 -0.14050E-03 2498 0.229E-02 0.215E-01
RMM: 11 -0.160468858058E+04 0.41517E-03 -0.77301E-04 2472 0.179E-02 0.146E-01
RMM: 12 -0.160468829192E+04 0.28867E-03 -0.31437E-04 2399 0.122E-02 0.689E-02
RMM: 13 -0.160468825076E+04 0.41159E-04 -0.98063E-05 2286 0.669E-03 0.395E-02
RMM: 14 -0.160468823077E+04 0.19989E-04 -0.42652E-05 1765 0.374E-03 0.291E-02
RMM: 15 -0.160468821809E+04 0.12683E-04 -0.15496E-05 1418 0.245E-03 0.166E-02
RMM: 16 -0.160468821305E+04 0.50359E-05 -0.76788E-06 1368 0.174E-03
2529 T= 1463. E= -.14734961E+04 F= -.16046882E+04 E0= -.16047011E+04 EK= 0.54278E+02 SP= 0.77E+02 SK= 0.15E+00
Information: wavefunction orthogonal band 1209 0.8954
Information: wavefunction orthogonal band 1210 0.8922
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160387123710E+04 0.81698E+00 -0.14012E+00 2420 0.854E-01 0.569E-01
RMM: 2 -0.160399096970E+04 -0.11973E+00 -0.36769E-01 2893 0.318E-01 0.159E+00
RMM: 3 -0.160399207568E+04 -0.11060E-02 -0.58785E-02 2610 0.135E-01 0.165E+00
RMM: 4 -0.160470043750E+04 -0.70836E+00 -0.51096E-02 2609 0.108E-01 0.511E+00
RMM: 5 -0.160395269345E+04 0.74774E+00 -0.31157E-02 2511 0.985E-02 0.108E+00
RMM: 6 -0.160391842705E+04 0.34266E-01 -0.14017E-02 2522 0.681E-02 0.581E-01
RMM: 7 -0.160391428679E+04 0.41403E-02 -0.61124E-03 2547 0.427E-02 0.423E-01
RMM: 8 -0.160392276122E+04 -0.84744E-02 -0.47523E-03 2574 0.350E-02 0.627E-01
RMM: 9 -0.160391033506E+04 0.12426E-01 -0.26140E-03 2540 0.279E-02 0.281E-01
RMM: 10 -0.160390888374E+04 0.14513E-02 -0.13213E-03 2489 0.228E-02 0.192E-01
RMM: 11 -0.160390865060E+04 0.23314E-03 -0.66471E-04 2453 0.169E-02 0.167E-01
RMM: 12 -0.160390840910E+04 0.24150E-03 -0.30786E-04 2375 0.119E-02 0.895E-02
RMM: 13 -0.160390829422E+04 0.11488E-03 -0.10144E-04 2287 0.683E-03 0.361E-02
RMM: 14 -0.160390827804E+04 0.16184E-04 -0.34777E-05 1684 0.369E-03 0.189E-02
RMM: 15 -0.160390827620E+04 0.18408E-05 -0.12133E-05 1376 0.218E-03
2530 T= 1426. E= -.14734773E+04 F= -.16039083E+04 E0= -.16039163E+04 EK= 0.52905E+02 SP= 0.77E+02 SK= 0.13E+00
Information: wavefunction orthogonal band 1202 0.8850
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160372180535E+04 0.18647E+00 -0.12216E+00 2420 0.790E-01 0.530E-01
RMM: 2 -0.160380108286E+04 -0.79278E-01 -0.33278E-01 2906 0.296E-01 0.136E+00
RMM: 3 -0.160384924655E+04 -0.48164E-01 -0.47841E-02 2650 0.122E-01 0.203E+00
RMM: 4 -0.160421122383E+04 -0.36198E+00 -0.38710E-02 2550 0.100E-01 0.379E+00
RMM: 5 -0.160377785263E+04 0.43337E+00 -0.21371E-02 2506 0.830E-02 0.774E-01
RMM: 6 -0.160376494471E+04 0.12908E-01 -0.82602E-03 2514 0.550E-02 0.519E-01
RMM: 7 -0.160376253687E+04 0.24078E-02 -0.37076E-03 2495 0.342E-02 0.440E-01
RMM: 8 -0.160376249163E+04 0.45237E-04 -0.30808E-03 2574 0.294E-02 0.427E-01
RMM: 9 -0.160375925468E+04 0.32369E-02 -0.22662E-03 2600 0.236E-02 0.301E-01
RMM: 10 -0.160375588721E+04 0.33675E-02 -0.12557E-03 2531 0.212E-02 0.178E-01
RMM: 11 -0.160375575382E+04 0.13339E-03 -0.59459E-04 2466 0.160E-02 0.120E-01
RMM: 12 -0.160375563677E+04 0.11705E-03 -0.25336E-04 2404 0.103E-02 0.988E-02
RMM: 13 -0.160375543044E+04 0.20633E-03 -0.83816E-05 2241 0.607E-03 0.500E-02
RMM: 14 -0.160375538775E+04 0.42689E-04 -0.30405E-05 1656 0.350E-03 0.201E-02
RMM: 15 -0.160375538667E+04 0.10836E-05 -0.11946E-05 1384 0.209E-03
2531 T= 1407. E= -.14734805E+04 F= -.16037554E+04 E0= -.16037594E+04 EK= 0.52214E+02 SP= 0.78E+02 SK= 0.10E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160411876671E+04 -0.36338E+00 -0.11376E+00 2420 0.760E-01 0.537E-01
RMM: 2 -0.160432197038E+04 -0.20320E+00 -0.31875E-01 2898 0.289E-01 0.259E+00
RMM: 3 -0.160417445821E+04 0.14751E+00 -0.46701E-02 2615 0.122E-01 0.115E+00
RMM: 4 -0.160419567449E+04 -0.21216E-01 -0.22712E-02 2594 0.846E-02 0.107E+00
RMM: 5 -0.160415579664E+04 0.39878E-01 -0.92539E-03 2466 0.566E-02 0.496E-01
RMM: 6 -0.160415988413E+04 -0.40875E-02 -0.36480E-03 2586 0.343E-02 0.505E-01
RMM: 7 -0.160416218738E+04 -0.23033E-02 -0.24162E-03 2529 0.237E-02 0.673E-01
RMM: 8 -0.160416811666E+04 -0.59293E-02 -0.49722E-03 2916 0.339E-02 0.665E-01
RMM: 9 -0.160415118167E+04 0.16935E-01 -0.30828E-03 2725 0.274E-02 0.213E-01
RMM: 10 -0.160415032857E+04 0.85310E-03 -0.10793E-03 2499 0.208E-02 0.141E-01
RMM: 11 -0.160415026132E+04 0.67243E-04 -0.39466E-04 2421 0.131E-02 0.974E-02
RMM: 12 -0.160415008150E+04 0.17983E-03 -0.16766E-04 2341 0.775E-03 0.583E-02
RMM: 13 -0.160415001168E+04 0.69816E-04 -0.47829E-05 1876 0.456E-03 0.239E-02
RMM: 14 -0.160415000406E+04 0.76197E-05 -0.17833E-05 1451 0.252E-03
2532 T= 1405. E= -.14735064E+04 F= -.16041500E+04 E0= -.16041522E+04 EK= 0.52131E+02 SP= 0.78E+02 SK= 0.70E-01
Information: wavefunction orthogonal band 1207 0.8975
Information: wavefunction orthogonal band 1208 0.8887
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160476570540E+04 -0.61569E+00 -0.10891E+00 2420 0.754E-01 0.542E-01
RMM: 2 -0.160489958480E+04 -0.13388E+00 -0.27389E-01 2872 0.282E-01 0.198E+00
RMM: 3 -0.160483477019E+04 0.64815E-01 -0.43908E-02 2656 0.117E-01 0.141E+00
RMM: 4 -0.160530266918E+04 -0.46790E+00 -0.44261E-02 2529 0.107E-01 0.400E+00
RMM: 5 -0.160483129752E+04 0.47137E+00 -0.24666E-02 2511 0.883E-02 0.103E+00
RMM: 6 -0.160479714642E+04 0.34151E-01 -0.79401E-03 2475 0.568E-02 0.350E-01
RMM: 7 -0.160479707638E+04 0.70034E-04 -0.39302E-03 2520 0.353E-02 0.403E-01
RMM: 8 -0.160480066021E+04 -0.35838E-02 -0.31251E-03 2578 0.287E-02 0.430E-01
RMM: 9 -0.160479428662E+04 0.63736E-02 -0.14982E-03 2508 0.208E-02 0.252E-01
RMM: 10 -0.160479325093E+04 0.10357E-02 -0.10909E-03 2556 0.198E-02 0.164E-01
RMM: 11 -0.160479322840E+04 0.22526E-04 -0.61057E-04 2501 0.147E-02 0.133E-01
RMM: 12 -0.160479267454E+04 0.55386E-03 -0.25163E-04 2415 0.997E-03 0.575E-02
RMM: 13 -0.160479260317E+04 0.71371E-04 -0.70460E-05 2151 0.559E-03 0.319E-02
RMM: 14 -0.160479259228E+04 0.10895E-04 -0.28974E-05 1631 0.319E-03 0.227E-02
RMM: 15 -0.160479258913E+04 0.31506E-05 -0.10573E-05 1369 0.199E-03
2533 T= 1412. E= -.14735318E+04 F= -.16047926E+04 E0= -.16047947E+04 EK= 0.52377E+02 SP= 0.79E+02 SK= 0.46E-01
Information: wavefunction orthogonal band 1201 0.8862
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160534034039E+04 -0.54775E+00 -0.11026E+00 2420 0.758E-01 0.568E-01
RMM: 2 -0.160545433125E+04 -0.11399E+00 -0.27185E-01 2867 0.286E-01 0.173E+00
RMM: 3 -0.160544648136E+04 0.78499E-02 -0.45522E-02 2655 0.119E-01 0.185E+00
RMM: 4 -0.160584832162E+04 -0.40184E+00 -0.49091E-02 2614 0.102E-01 0.309E+00
RMM: 5 -0.160546660998E+04 0.38171E+00 -0.29716E-02 2558 0.899E-02 0.216E+00
RMM: 6 -0.160537117283E+04 0.95437E-01 -0.15835E-02 2546 0.713E-02 0.537E-01
RMM: 7 -0.160537092974E+04 0.24309E-03 -0.59017E-03 2547 0.432E-02 0.376E-01
RMM: 8 -0.160537988319E+04 -0.89534E-02 -0.41318E-03 2565 0.322E-02 0.507E-01
RMM: 9 -0.160536918344E+04 0.10700E-01 -0.22380E-03 2535 0.253E-02 0.234E-01
RMM: 10 -0.160536791298E+04 0.12705E-02 -0.11025E-03 2489 0.199E-02 0.196E-01
RMM: 11 -0.160536754365E+04 0.36933E-03 -0.63531E-04 2485 0.158E-02 0.147E-01
RMM: 12 -0.160536723148E+04 0.31216E-03 -0.28753E-04 2398 0.111E-02 0.755E-02
RMM: 13 -0.160536714709E+04 0.84395E-04 -0.94451E-05 2281 0.656E-03 0.351E-02
RMM: 14 -0.160536713275E+04 0.14340E-04 -0.47545E-05 1827 0.388E-03 0.290E-02
RMM: 15 -0.160536711988E+04 0.12868E-04 -0.16782E-05 1437 0.255E-03 0.177E-02
RMM: 16 -0.160536711317E+04 0.67110E-05 -0.78793E-06 1370 0.177E-03
2534 T= 1419. E= -.14735523E+04 F= -.16053671E+04 E0= -.16053682E+04 EK= 0.52634E+02 SP= 0.79E+02 SK= 0.28E-01
Information: wavefunction orthogonal band 1210 0.8948
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160561951932E+04 -0.25240E+00 -0.11218E+00 2421 0.764E-01 0.566E-01
RMM: 2 -0.160589022630E+04 -0.27071E+00 -0.28406E-01 2835 0.292E-01 0.281E+00
RMM: 3 -0.160568717989E+04 0.20305E+00 -0.50220E-02 2586 0.127E-01 0.139E+00
RMM: 4 -0.160627075257E+04 -0.58357E+00 -0.52624E-02 2587 0.108E-01 0.427E+00
RMM: 5 -0.160572971557E+04 0.54104E+00 -0.36430E-02 2557 0.103E-01 0.172E+00
RMM: 6 -0.160564976562E+04 0.79950E-01 -0.12166E-02 2468 0.683E-02 0.404E-01
RMM: 7 -0.160565216856E+04 -0.24029E-02 -0.58187E-03 2548 0.416E-02 0.447E-01
RMM: 8 -0.160565551834E+04 -0.33498E-02 -0.39168E-03 2563 0.313E-02 0.430E-01
RMM: 9 -0.160564863194E+04 0.68864E-02 -0.19690E-03 2526 0.237E-02 0.213E-01
RMM: 10 -0.160564735273E+04 0.12792E-02 -0.10522E-03 2499 0.189E-02 0.169E-01
RMM: 11 -0.160564715275E+04 0.19998E-03 -0.63018E-04 2514 0.151E-02 0.138E-01
RMM: 12 -0.160564679435E+04 0.35839E-03 -0.26647E-04 2408 0.107E-02 0.839E-02
RMM: 13 -0.160564670115E+04 0.93208E-04 -0.96473E-05 2258 0.639E-03 0.456E-02
RMM: 14 -0.160564666081E+04 0.40335E-04 -0.40248E-05 1750 0.391E-03 0.215E-02
RMM: 15 -0.160564666476E+04 -0.39502E-05 -0.16880E-05 1421 0.246E-03
2535 T= 1420. E= -.14735510E+04 F= -.16056467E+04 E0= -.16056434E+04 EK= 0.52688E+02 SP= 0.79E+02 SK= 0.15E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160560150213E+04 0.45159E-01 -0.11671E+00 2421 0.771E-01 0.585E-01
RMM: 2 -0.160584720676E+04 -0.24570E+00 -0.30110E-01 2847 0.298E-01 0.303E+00
RMM: 3 -0.160567894384E+04 0.16826E+00 -0.52693E-02 2604 0.130E-01 0.137E+00
RMM: 4 -0.160632727451E+04 -0.64833E+00 -0.61193E-02 2600 0.113E-01 0.406E+00
RMM: 5 -0.160570718561E+04 0.62009E+00 -0.34978E-02 2562 0.991E-02 0.151E+00
RMM: 6 -0.160564056668E+04 0.66619E-01 -0.15696E-02 2517 0.703E-02 0.601E-01
RMM: 7 -0.160563491882E+04 0.56479E-02 -0.67942E-03 2574 0.429E-02 0.336E-01
RMM: 8 -0.160564923963E+04 -0.14321E-01 -0.53238E-03 2600 0.347E-02 0.743E-01
RMM: 9 -0.160563110534E+04 0.18134E-01 -0.28227E-03 2532 0.300E-02 0.193E-01
RMM: 10 -0.160563076121E+04 0.34413E-03 -0.11644E-03 2482 0.210E-02 0.154E-01
RMM: 11 -0.160563076692E+04 -0.57120E-05 -0.57742E-04 2456 0.157E-02 0.157E-01
RMM: 12 -0.160563049248E+04 0.27444E-03 -0.26010E-04 2415 0.108E-02 0.676E-02
RMM: 13 -0.160563040756E+04 0.84925E-04 -0.98079E-05 2284 0.628E-03 0.404E-02
RMM: 14 -0.160563038326E+04 0.24294E-04 -0.44204E-05 1783 0.376E-03 0.254E-02
RMM: 15 -0.160563037190E+04 0.11367E-04 -0.18028E-05 1472 0.234E-03 0.179E-02
RMM: 16 -0.160563036279E+04 0.91051E-05 -0.82867E-06 1372 0.173E-03
2536 T= 1416. E= -.14735348E+04 F= -.16056304E+04 E0= -.16056199E+04 EK= 0.52529E+02 SP= 0.80E+02 SK= 0.60E-02
Information: wavefunction orthogonal band 1209 0.8992
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160550485509E+04 0.12552E+00 -0.11792E+00 2420 0.770E-01 0.540E-01
RMM: 2 -0.160554387316E+04 -0.39018E-01 -0.29984E-01 2889 0.294E-01 0.792E-01
RMM: 3 -0.160588636558E+04 -0.34249E+00 -0.53212E-02 2592 0.128E-01 0.379E+00
RMM: 4 -0.160572810917E+04 0.15826E+00 -0.32854E-02 2556 0.976E-02 0.177E+00
RMM: 5 -0.160560202683E+04 0.12608E+00 -0.14924E-02 2489 0.693E-02 0.182E+00
RMM: 6 -0.160554100856E+04 0.61018E-01 -0.10264E-02 2542 0.567E-02 0.560E-01
RMM: 7 -0.160553700372E+04 0.40048E-02 -0.35265E-03 2461 0.384E-02 0.356E-01
RMM: 8 -0.160554207486E+04 -0.50711E-02 -0.28151E-03 2541 0.288E-02 0.401E-01
RMM: 9 -0.160553841567E+04 0.36592E-02 -0.20300E-03 2574 0.233E-02 0.282E-01
RMM: 10 -0.160553574603E+04 0.26696E-02 -0.11957E-03 2547 0.192E-02 0.162E-01
RMM: 11 -0.160553579886E+04 -0.52826E-04 -0.76627E-04 2530 0.164E-02 0.170E-01
RMM: 12 -0.160553513283E+04 0.66603E-03 -0.37588E-04 2464 0.124E-02 0.720E-02
RMM: 13 -0.160553502199E+04 0.11084E-03 -0.11113E-04 2310 0.714E-03 0.379E-02
RMM: 14 -0.160553500377E+04 0.18215E-04 -0.42565E-05 1756 0.371E-03 0.238E-02
RMM: 15 -0.160553499813E+04 0.56406E-05 -0.14304E-05 1395 0.225E-03
2537 T= 1412. E= -.14735181E+04 F= -.16055350E+04 E0= -.16055165E+04 EK= 0.52366E+02 SP= 0.80E+02 SK= 0.90E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160559089015E+04 -0.55886E-01 -0.11616E+00 2421 0.759E-01 0.540E-01
RMM: 2 -0.160563286299E+04 -0.41973E-01 -0.31990E-01 2917 0.288E-01 0.680E-01
RMM: 3 -0.160590878563E+04 -0.27592E+00 -0.56282E-02 2605 0.129E-01 0.288E+00
RMM: 4 -0.160570356385E+04 0.20522E+00 -0.23582E-02 2454 0.920E-02 0.196E+00
RMM: 5 -0.160565540057E+04 0.48163E-01 -0.10395E-02 2601 0.572E-02 0.106E+00
RMM: 6 -0.160563672433E+04 0.18676E-01 -0.70067E-03 2562 0.440E-02 0.601E-01
RMM: 7 -0.160562812046E+04 0.86039E-02 -0.32989E-03 2492 0.330E-02 0.407E-01
RMM: 8 -0.160562781657E+04 0.30389E-03 -0.23880E-03 2543 0.274E-02 0.339E-01
RMM: 9 -0.160562842705E+04 -0.61048E-03 -0.19479E-03 2613 0.217E-02 0.288E-01
RMM: 10 -0.160562412241E+04 0.43046E-02 -0.12743E-03 2590 0.188E-02 0.151E-01
RMM: 11 -0.160562372398E+04 0.39843E-03 -0.62379E-04 2500 0.156E-02 0.152E-01
RMM: 12 -0.160562342664E+04 0.29734E-03 -0.27644E-04 2401 0.112E-02 0.820E-02
RMM: 13 -0.160562333119E+04 0.95450E-04 -0.86065E-05 2256 0.633E-03 0.353E-02
RMM: 14 -0.160562331740E+04 0.13796E-04 -0.27357E-05 1599 0.329E-03 0.200E-02
RMM: 15 -0.160562331242E+04 0.49768E-05 -0.10783E-05 1377 0.194E-03
2538 T= 1413. E= -.14735259E+04 F= -.16056233E+04 E0= -.16055977E+04 EK= 0.52437E+02 SP= 0.80E+02 SK= 0.34E-03
Information: wavefunction orthogonal band 1204 0.8845
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160587063195E+04 -0.24731E+00 -0.11380E+00 2420 0.757E-01 0.561E-01
RMM: 2 -0.160591122712E+04 -0.40595E-01 -0.31928E-01 2930 0.284E-01 0.646E-01
RMM: 3 -0.160627817549E+04 -0.36695E+00 -0.59045E-02 2575 0.133E-01 0.346E+00
RMM: 4 -0.160617077757E+04 0.10740E+00 -0.31314E-02 2481 0.102E-01 0.337E+00
RMM: 5 -0.160592265351E+04 0.24812E+00 -0.12930E-02 2525 0.683E-02 0.770E-01
RMM: 6 -0.160591714334E+04 0.55102E-02 -0.87954E-03 2573 0.508E-02 0.529E-01
RMM: 7 -0.160590798449E+04 0.91589E-02 -0.40654E-03 2493 0.352E-02 0.395E-01
RMM: 8 -0.160590515551E+04 0.28290E-02 -0.23705E-03 2507 0.291E-02 0.313E-01
RMM: 9 -0.160590427533E+04 0.88018E-03 -0.11735E-03 2467 0.219E-02 0.218E-01
RMM: 10 -0.160590856017E+04 -0.42848E-02 -0.15101E-03 2666 0.187E-02 0.361E-01
RMM: 11 -0.160590380935E+04 0.47508E-02 -0.12742E-03 2685 0.177E-02 0.159E-01
RMM: 12 -0.160590314247E+04 0.66688E-03 -0.41199E-04 2476 0.127E-02 0.961E-02
RMM: 13 -0.160590302172E+04 0.12075E-03 -0.14160E-04 2303 0.786E-03 0.475E-02
RMM: 14 -0.160590298827E+04 0.33451E-04 -0.42184E-05 1762 0.409E-03 0.218E-02
RMM: 15 -0.160590298772E+04 0.54849E-06 -0.15865E-05 1456 0.237E-03
2539 T= 1422. E= -.14735538E+04 F= -.16059030E+04 E0= -.16058724E+04 EK= 0.52755E+02 SP= 0.80E+02 SK= 0.41E-02
Information: wavefunction orthogonal band 1206 0.8834
Information: wavefunction orthogonal band 1210 0.8857
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160602822539E+04 -0.12524E+00 -0.11155E+00 2420 0.762E-01 0.597E-01
RMM: 2 -0.160606211895E+04 -0.33894E-01 -0.28967E-01 2928 0.279E-01 0.634E-01
RMM: 3 -0.160686225384E+04 -0.80013E+00 -0.71769E-02 2579 0.144E-01 0.593E+00
RMM: 4 -0.160615966084E+04 0.70259E+00 -0.39009E-02 2519 0.109E-01 0.118E+00
RMM: 5 -0.160617636235E+04 -0.16702E-01 -0.19270E-02 2535 0.774E-02 0.184E+00
RMM: 6 -0.160608407571E+04 0.92287E-01 -0.10675E-02 2528 0.555E-02 0.979E-01
RMM: 7 -0.160605991642E+04 0.24159E-01 -0.64511E-03 2535 0.471E-02 0.369E-01
RMM: 8 -0.160606069710E+04 -0.78067E-03 -0.26428E-03 2485 0.311E-02 0.365E-01
RMM: 9 -0.160606417186E+04 -0.34748E-02 -0.18655E-03 2540 0.222E-02 0.397E-01
RMM: 10 -0.160605776367E+04 0.64082E-02 -0.11155E-03 2529 0.196E-02 0.163E-01
RMM: 11 -0.160605775701E+04 0.66571E-05 -0.76175E-04 2531 0.171E-02 0.162E-01
RMM: 12 -0.160605747724E+04 0.27977E-03 -0.35826E-04 2454 0.127E-02 0.872E-02
RMM: 13 -0.160605739506E+04 0.82179E-04 -0.11765E-04 2305 0.727E-03 0.444E-02
RMM: 14 -0.160605736861E+04 0.26451E-04 -0.41745E-05 1756 0.406E-03 0.267E-02
RMM: 15 -0.160605736284E+04 0.57749E-05 -0.17018E-05 1438 0.256E-03
2540 T= 1429. E= -.14735807E+04 F= -.16060574E+04 E0= -.16060234E+04 EK= 0.53017E+02 SP= 0.79E+02 SK= 0.11E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160573001461E+04 0.32735E+00 -0.11835E+00 2420 0.786E-01 0.618E-01
RMM: 2 -0.160584954165E+04 -0.11953E+00 -0.29298E-01 2897 0.291E-01 0.179E+00
RMM: 3 -0.160587367880E+04 -0.24137E-01 -0.52791E-02 2586 0.129E-01 0.196E+00
RMM: 4 -0.160667282943E+04 -0.79915E+00 -0.60404E-02 2554 0.122E-01 0.600E+00
RMM: 5 -0.160581783992E+04 0.85499E+00 -0.36084E-02 2526 0.106E-01 0.111E+00
RMM: 6 -0.160577832713E+04 0.39513E-01 -0.13377E-02 2512 0.701E-02 0.762E-01
RMM: 7 -0.160576161769E+04 0.16709E-01 -0.59742E-03 2494 0.450E-02 0.354E-01
RMM: 8 -0.160576420376E+04 -0.25861E-02 -0.28906E-03 2505 0.316E-02 0.370E-01
RMM: 9 -0.160576467615E+04 -0.47238E-03 -0.22167E-03 2566 0.246E-02 0.354E-01
RMM: 10 -0.160576034531E+04 0.43308E-02 -0.15565E-03 2559 0.216E-02 0.216E-01
RMM: 11 -0.160575964435E+04 0.70097E-03 -0.88854E-04 2518 0.184E-02 0.169E-01
RMM: 12 -0.160575919877E+04 0.44557E-03 -0.39902E-04 2439 0.135E-02 0.826E-02
RMM: 13 -0.160575914785E+04 0.50919E-04 -0.13516E-04 2311 0.793E-03 0.468E-02
RMM: 14 -0.160575912881E+04 0.19044E-04 -0.50284E-05 1904 0.430E-03 0.290E-02
RMM: 15 -0.160575911050E+04 0.18311E-04 -0.22236E-05 1543 0.282E-03 0.214E-02
RMM: 16 -0.160575910140E+04 0.91013E-05 -0.91522E-06 1367 0.192E-03
2541 T= 1426. E= -.14735771E+04 F= -.16057591E+04 E0= -.16057236E+04 EK= 0.52919E+02 SP= 0.79E+02 SK= 0.21E-01
Information: wavefunction orthogonal band 1209 0.8953
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160504934982E+04 0.70976E+00 -0.12832E+00 2420 0.822E-01 0.608E-01
RMM: 2 -0.160512203844E+04 -0.72689E-01 -0.29381E-01 2870 0.303E-01 0.114E+00
RMM: 3 -0.160529571862E+04 -0.17368E+00 -0.56804E-02 2670 0.128E-01 0.280E+00
RMM: 4 -0.160574331764E+04 -0.44760E+00 -0.53832E-02 2582 0.111E-01 0.405E+00
RMM: 5 -0.160517810376E+04 0.56521E+00 -0.32541E-02 2529 0.979E-02 0.201E+00
RMM: 6 -0.160508466556E+04 0.93438E-01 -0.15940E-02 2517 0.730E-02 0.543E-01
RMM: 7 -0.160508428281E+04 0.38274E-03 -0.86581E-03 2593 0.472E-02 0.421E-01
RMM: 8 -0.160508991761E+04 -0.56348E-02 -0.39606E-03 2500 0.349E-02 0.481E-01
RMM: 9 -0.160508272805E+04 0.71896E-02 -0.23815E-03 2516 0.263E-02 0.306E-01
RMM: 10 -0.160507999911E+04 0.27289E-02 -0.17074E-03 2526 0.246E-02 0.259E-01
RMM: 11 -0.160507948073E+04 0.51838E-03 -0.96975E-04 2500 0.197E-02 0.143E-01
RMM: 12 -0.160507916700E+04 0.31373E-03 -0.42341E-04 2448 0.135E-02 0.910E-02
RMM: 13 -0.160507903408E+04 0.13292E-03 -0.14209E-04 2324 0.814E-03 0.483E-02
RMM: 14 -0.160507901902E+04 0.15057E-04 -0.53747E-05 1953 0.458E-03 0.316E-02
RMM: 15 -0.160507900458E+04 0.14438E-04 -0.27272E-05 1610 0.303E-03 0.230E-02
RMM: 16 -0.160507899285E+04 0.11730E-04 -0.11456E-05 1372 0.218E-03 0.133E-02
RMM: 17 -0.160507899119E+04 0.16612E-05 -0.53199E-06 1362 0.149E-03
2542 T= 1416. E= -.14735476E+04 F= -.16050790E+04 E0= -.16050435E+04 EK= 0.52527E+02 SP= 0.79E+02 SK= 0.35E-01
Information: wavefunction orthogonal band 1206 0.8979
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160443052283E+04 0.64847E+00 -0.13646E+00 2420 0.857E-01 0.612E-01
RMM: 2 -0.160450929937E+04 -0.78777E-01 -0.31050E-01 2868 0.313E-01 0.134E+00
RMM: 3 -0.160461058167E+04 -0.10128E+00 -0.57712E-02 2621 0.133E-01 0.228E+00
RMM: 4 -0.160524636458E+04 -0.63578E+00 -0.52253E-02 2522 0.119E-01 0.572E+00
RMM: 5 -0.160450516383E+04 0.74120E+00 -0.29679E-02 2503 0.994E-02 0.103E+00
RMM: 6 -0.160447466173E+04 0.30502E-01 -0.10558E-02 2500 0.654E-02 0.561E-01
RMM: 7 -0.160446884558E+04 0.58161E-02 -0.55598E-03 2523 0.413E-02 0.525E-01
RMM: 8 -0.160447856279E+04 -0.97172E-02 -0.54563E-03 2617 0.369E-02 0.584E-01
RMM: 9 -0.160446394945E+04 0.14613E-01 -0.29672E-03 2565 0.286E-02 0.249E-01
RMM: 10 -0.160446261125E+04 0.13382E-02 -0.14892E-03 2507 0.234E-02 0.182E-01
RMM: 11 -0.160446234127E+04 0.26998E-03 -0.80798E-04 2489 0.181E-02 0.128E-01
RMM: 12 -0.160446214070E+04 0.20057E-03 -0.33498E-04 2441 0.121E-02 0.821E-02
RMM: 13 -0.160446199329E+04 0.14741E-03 -0.12895E-04 2345 0.697E-03 0.481E-02
RMM: 14 -0.160446194224E+04 0.51055E-04 -0.38988E-05 1738 0.409E-03 0.234E-02
RMM: 15 -0.160446193705E+04 0.51901E-05 -0.15432E-05 1411 0.239E-03
2543 T= 1409. E= -.14735175E+04 F= -.16044619E+04 E0= -.16044272E+04 EK= 0.52270E+02 SP= 0.79E+02 SK= 0.56E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160428707782E+04 0.17486E+00 -0.13332E+00 2420 0.856E-01 0.634E-01
RMM: 2 -0.160443608796E+04 -0.14901E+00 -0.31164E-01 2867 0.308E-01 0.213E+00
RMM: 3 -0.160440344956E+04 0.32638E-01 -0.54884E-02 2645 0.130E-01 0.199E+00
RMM: 4 -0.160462519234E+04 -0.22174E+00 -0.42391E-02 2514 0.112E-01 0.329E+00
RMM: 5 -0.160442441806E+04 0.20077E+00 -0.23676E-02 2513 0.848E-02 0.144E+00
RMM: 6 -0.160432569993E+04 0.98718E-01 -0.96856E-03 2482 0.598E-02 0.501E-01
RMM: 7 -0.160432466591E+04 0.10340E-02 -0.48327E-03 2498 0.411E-02 0.505E-01
RMM: 8 -0.160433330490E+04 -0.86390E-02 -0.49241E-03 2620 0.350E-02 0.544E-01
RMM: 9 -0.160432147536E+04 0.11830E-01 -0.34011E-03 2608 0.292E-02 0.266E-01
RMM: 10 -0.160431943738E+04 0.20380E-02 -0.15527E-03 2509 0.236E-02 0.176E-01
RMM: 11 -0.160431906554E+04 0.37184E-03 -0.78439E-04 2470 0.179E-02 0.118E-01
RMM: 12 -0.160431889176E+04 0.17378E-03 -0.33304E-04 2439 0.115E-02 0.931E-02
RMM: 13 -0.160431863915E+04 0.25261E-03 -0.10334E-04 2292 0.674E-03 0.357E-02
RMM: 14 -0.160431861369E+04 0.25455E-04 -0.37025E-05 1683 0.371E-03 0.243E-02
RMM: 15 -0.160431860765E+04 0.60467E-05 -0.13675E-05 1397 0.231E-03
2544 T= 1416. E= -.14735168E+04 F= -.16043186E+04 E0= -.16042854E+04 EK= 0.52536E+02 SP= 0.78E+02 SK= 0.81E-01
Information: wavefunction orthogonal band 1210 0.8688
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160458135251E+04 -0.26274E+00 -0.12815E+00 2420 0.831E-01 0.615E-01
RMM: 2 -0.160473563571E+04 -0.15428E+00 -0.31154E-01 2875 0.303E-01 0.215E+00
RMM: 3 -0.160468773154E+04 0.47904E-01 -0.53039E-02 2649 0.129E-01 0.184E+00
RMM: 4 -0.160472203316E+04 -0.34302E-01 -0.40277E-02 2574 0.102E-01 0.156E+00
RMM: 5 -0.160464849163E+04 0.73542E-01 -0.16230E-02 2483 0.721E-02 0.924E-01
RMM: 6 -0.160465537684E+04 -0.68852E-02 -0.79581E-03 2527 0.459E-02 0.135E+00
RMM: 7 -0.160461442469E+04 0.40952E-01 -0.48858E-03 2532 0.398E-02 0.338E-01
RMM: 8 -0.160463249709E+04 -0.18072E-01 -0.54207E-03 2708 0.349E-02 0.629E-01
RMM: 9 -0.160461459234E+04 0.17905E-01 -0.35986E-03 2625 0.314E-02 0.284E-01
RMM: 10 -0.160461379609E+04 0.79625E-03 -0.17424E-03 2517 0.255E-02 0.230E-01
RMM: 11 -0.160461313309E+04 0.66300E-03 -0.80643E-04 2471 0.185E-02 0.129E-01
RMM: 12 -0.160461285225E+04 0.28084E-03 -0.30853E-04 2407 0.115E-02 0.683E-02
RMM: 13 -0.160461275865E+04 0.93598E-04 -0.89510E-05 2284 0.628E-03 0.391E-02
RMM: 14 -0.160461273434E+04 0.24314E-04 -0.47604E-05 1814 0.374E-03 0.282E-02
RMM: 15 -0.160461272102E+04 0.13315E-04 -0.15566E-05 1420 0.251E-03 0.184E-02
RMM: 16 -0.160461271692E+04 0.41043E-05 -0.77312E-06 1372 0.179E-03
2545 T= 1436. E= -.14735474E+04 F= -.16046127E+04 E0= -.16045820E+04 EK= 0.53286E+02 SP= 0.78E+02 SK= 0.11E+00
Information: wavefunction orthogonal band 1210 0.8917
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160490582190E+04 -0.29310E+00 -0.13241E+00 2420 0.840E-01 0.661E-01
RMM: 2 -0.160497105824E+04 -0.65236E-01 -0.32051E-01 2898 0.307E-01 0.120E+00
RMM: 3 -0.160524053018E+04 -0.26947E+00 -0.58363E-02 2607 0.134E-01 0.350E+00
RMM: 4 -0.160501530858E+04 0.22522E+00 -0.27126E-02 2476 0.995E-02 0.188E+00
RMM: 5 -0.160501087104E+04 0.44375E-02 -0.13198E-02 2494 0.674E-02 0.129E+00
RMM: 6 -0.160494923631E+04 0.61635E-01 -0.71550E-03 2543 0.466E-02 0.515E-01
RMM: 7 -0.160494235957E+04 0.68767E-02 -0.39184E-03 2498 0.369E-02 0.424E-01
RMM: 8 -0.160495168673E+04 -0.93272E-02 -0.40090E-03 2637 0.310E-02 0.503E-01
RMM: 9 -0.160494002857E+04 0.11658E-01 -0.24594E-03 2588 0.260E-02 0.279E-01
RMM: 10 -0.160493922221E+04 0.80637E-03 -0.15592E-03 2546 0.237E-02 0.200E-01
RMM: 11 -0.160493904617E+04 0.17603E-03 -0.88117E-04 2505 0.186E-02 0.147E-01
RMM: 12 -0.160493857723E+04 0.46894E-03 -0.35808E-04 2448 0.122E-02 0.769E-02
RMM: 13 -0.160493845548E+04 0.12175E-03 -0.10654E-04 2294 0.700E-03 0.410E-02
RMM: 14 -0.160493843293E+04 0.22552E-04 -0.34354E-05 1674 0.375E-03 0.229E-02
RMM: 15 -0.160493843202E+04 0.90674E-06 -0.15264E-05 1404 0.239E-03
2546 T= 1459. E= -.14735758E+04 F= -.16049384E+04 E0= -.16049119E+04 EK= 0.54132E+02 SP= 0.77E+02 SK= 0.13E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160493523533E+04 0.31976E-02 -0.14681E+00 2420 0.882E-01 0.712E-01
RMM: 2 -0.160497096397E+04 -0.35729E-01 -0.35135E-01 2897 0.323E-01 0.446E-01
RMM: 3 -0.160639706015E+04 -0.14261E+01 -0.11345E-01 2567 0.174E-01 0.635E+00
RMM: 4 -0.160514495849E+04 0.12521E+01 -0.54385E-02 2454 0.138E-01 0.261E+00
RMM: 5 -0.160503494980E+04 0.11001E+00 -0.23746E-02 2544 0.873E-02 0.149E+00
RMM: 6 -0.160498899780E+04 0.45952E-01 -0.13560E-02 2523 0.642E-02 0.693E-01
RMM: 7 -0.160498230704E+04 0.66908E-02 -0.66114E-03 2493 0.469E-02 0.622E-01
RMM: 8 -0.160498588236E+04 -0.35753E-02 -0.53850E-03 2586 0.374E-02 0.537E-01
RMM: 9 -0.160497319878E+04 0.12684E-01 -0.27236E-03 2538 0.275E-02 0.229E-01
RMM: 10 -0.160497261656E+04 0.58222E-03 -0.14511E-03 2497 0.232E-02 0.205E-01
RMM: 11 -0.160497219276E+04 0.42380E-03 -0.10321E-03 2539 0.190E-02 0.151E-01
RMM: 12 -0.160497181739E+04 0.37537E-03 -0.47842E-04 2478 0.133E-02 0.882E-02
RMM: 13 -0.160497156779E+04 0.24960E-03 -0.15128E-04 2335 0.788E-03 0.447E-02
RMM: 14 -0.160497152831E+04 0.39485E-04 -0.52905E-05 1910 0.434E-03 0.281E-02
RMM: 15 -0.160497151910E+04 0.92059E-05 -0.21685E-05 1533 0.271E-03
2547 T= 1476. E= -.14735633E+04 F= -.16049715E+04 E0= -.16049518E+04 EK= 0.54771E+02 SP= 0.76E+02 SK= 0.14E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160478316044E+04 0.18837E+00 -0.15466E+00 2421 0.895E-01 0.676E-01
RMM: 2 -0.160483968530E+04 -0.56525E-01 -0.38667E-01 2891 0.332E-01 0.761E-01
RMM: 3 -0.160545255546E+04 -0.61287E+00 -0.81389E-02 2624 0.152E-01 0.487E+00
RMM: 4 -0.160499294122E+04 0.45961E+00 -0.52594E-02 2492 0.130E-01 0.184E+00
RMM: 5 -0.160496787444E+04 0.25067E-01 -0.22863E-02 2497 0.887E-02 0.192E+00
RMM: 6 -0.160482992481E+04 0.13795E+00 -0.90365E-03 2491 0.541E-02 0.664E-01
RMM: 7 -0.160483360976E+04 -0.36850E-02 -0.79441E-03 2570 0.481E-02 0.548E-01
RMM: 8 -0.160483620661E+04 -0.25968E-02 -0.53845E-03 2595 0.368E-02 0.531E-01
RMM: 9 -0.160482550653E+04 0.10700E-01 -0.27302E-03 2528 0.285E-02 0.252E-01
RMM: 10 -0.160482511581E+04 0.39072E-03 -0.15066E-03 2498 0.242E-02 0.243E-01
RMM: 11 -0.160482441994E+04 0.69587E-03 -0.96118E-04 2504 0.196E-02 0.157E-01
RMM: 12 -0.160482408377E+04 0.33617E-03 -0.38840E-04 2428 0.131E-02 0.874E-02
RMM: 13 -0.160482391198E+04 0.17179E-03 -0.12866E-04 2304 0.748E-03 0.415E-02
RMM: 14 -0.160482389431E+04 0.17674E-04 -0.53368E-05 1907 0.416E-03 0.287E-02
RMM: 15 -0.160482388070E+04 0.13608E-04 -0.23231E-05 1553 0.286E-03 0.220E-02
RMM: 16 -0.160482387616E+04 0.45346E-05 -0.11560E-05 1373 0.212E-03
2548 T= 1490. E= -.14735439E+04 F= -.16048239E+04 E0= -.16048129E+04 EK= 0.55263E+02 SP= 0.76E+02 SK= 0.15E+00
Information: wavefunction orthogonal band 1204 0.8754
Information: wavefunction orthogonal band 1210 0.8593
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160474998211E+04 0.73899E-01 -0.14329E+00 2420 0.854E-01 0.598E-01
RMM: 2 -0.160478778170E+04 -0.37800E-01 -0.38269E-01 2924 0.321E-01 0.455E-01
RMM: 3 -0.160564929026E+04 -0.86151E+00 -0.86617E-02 2549 0.162E-01 0.584E+00
RMM: 4 -0.160484798131E+04 0.80131E+00 -0.37870E-02 2468 0.117E-01 0.136E+00
RMM: 5 -0.160485829828E+04 -0.10317E-01 -0.17077E-02 2567 0.757E-02 0.140E+00
RMM: 6 -0.160481247408E+04 0.45824E-01 -0.10326E-02 2537 0.526E-02 0.619E-01
RMM: 7 -0.160479457226E+04 0.17902E-01 -0.53802E-03 2506 0.420E-02 0.467E-01
RMM: 8 -0.160480273043E+04 -0.81582E-02 -0.40127E-03 2563 0.333E-02 0.543E-01
RMM: 9 -0.160479146113E+04 0.11269E-01 -0.21943E-03 2526 0.262E-02 0.235E-01
RMM: 10 -0.160479125486E+04 0.20627E-03 -0.13834E-03 2519 0.217E-02 0.211E-01
RMM: 11 -0.160479046034E+04 0.79452E-03 -0.88066E-04 2508 0.180E-02 0.145E-01
RMM: 12 -0.160479005249E+04 0.40785E-03 -0.35273E-04 2430 0.124E-02 0.845E-02
RMM: 13 -0.160478992940E+04 0.12309E-03 -0.11338E-04 2299 0.713E-03 0.406E-02
RMM: 14 -0.160478990676E+04 0.22644E-04 -0.42653E-05 1753 0.391E-03 0.210E-02
RMM: 15 -0.160478990870E+04 -0.19434E-05 -0.14151E-05 1390 0.230E-03
2549 T= 1506. E= -.14735379E+04 F= -.16047899E+04 E0= -.16047878E+04 EK= 0.55872E+02 SP= 0.75E+02 SK= 0.15E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160490879317E+04 -0.11889E+00 -0.14278E+00 2422 0.840E-01 0.585E-01
RMM: 2 -0.160495293869E+04 -0.44146E-01 -0.40950E-01 2935 0.321E-01 0.454E-01
RMM: 3 -0.160545641920E+04 -0.50348E+00 -0.83404E-02 2558 0.157E-01 0.415E+00
RMM: 4 -0.160510893307E+04 0.34749E+00 -0.40050E-02 2503 0.113E-01 0.260E+00
RMM: 5 -0.160505079049E+04 0.58143E-01 -0.20572E-02 2512 0.854E-02 0.154E+00
RMM: 6 -0.160498315681E+04 0.67634E-01 -0.10485E-02 2548 0.538E-02 0.836E-01
RMM: 7 -0.160495378860E+04 0.29368E-01 -0.69983E-03 2537 0.464E-02 0.318E-01
RMM: 8 -0.160496463151E+04 -0.10843E-01 -0.42915E-03 2553 0.340E-02 0.517E-01
RMM: 9 -0.160495269243E+04 0.11939E-01 -0.22861E-03 2513 0.261E-02 0.230E-01
RMM: 10 -0.160495174765E+04 0.94478E-03 -0.10114E-03 2457 0.203E-02 0.175E-01
RMM: 11 -0.160495166896E+04 0.78690E-04 -0.74989E-04 2525 0.167E-02 0.129E-01
RMM: 12 -0.160495143651E+04 0.23246E-03 -0.33406E-04 2459 0.117E-02 0.850E-02
RMM: 13 -0.160495128802E+04 0.14849E-03 -0.11705E-04 2301 0.686E-03 0.424E-02
RMM: 14 -0.160495125411E+04 0.33916E-04 -0.42034E-05 1752 0.398E-03 0.193E-02
RMM: 15 -0.160495125113E+04 0.29717E-05 -0.15747E-05 1405 0.239E-03
2550 T= 1527. E= -.14735574E+04 F= -.16049513E+04 E0= -.16049576E+04 EK= 0.56652E+02 SP= 0.75E+02 SK= 0.14E+00
Information: wavefunction orthogonal band 1208 0.8981
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160500665548E+04 -0.55401E-01 -0.15096E+00 2421 0.870E-01 0.624E-01
RMM: 2 -0.160507060646E+04 -0.63951E-01 -0.42092E-01 2927 0.329E-01 0.922E-01
RMM: 3 -0.160540850194E+04 -0.33790E+00 -0.68830E-02 2595 0.146E-01 0.366E+00
RMM: 4 -0.160514275116E+04 0.26575E+00 -0.33466E-02 2493 0.106E-01 0.133E+00
RMM: 5 -0.160517531226E+04 -0.32561E-01 -0.18375E-02 2560 0.719E-02 0.199E+00
RMM: 6 -0.160505924250E+04 0.11607E+00 -0.10295E-02 2514 0.571E-02 0.687E-01
RMM: 7 -0.160505141915E+04 0.78233E-02 -0.42802E-03 2478 0.413E-02 0.349E-01
RMM: 8 -0.160505693718E+04 -0.55180E-02 -0.28530E-03 2531 0.298E-02 0.403E-01
RMM: 9 -0.160505365627E+04 0.32809E-02 -0.22889E-03 2576 0.242E-02 0.274E-01
RMM: 10 -0.160505182053E+04 0.18357E-02 -0.17017E-03 2585 0.226E-02 0.214E-01
RMM: 11 -0.160505108838E+04 0.73215E-03 -0.10328E-03 2540 0.190E-02 0.174E-01
RMM: 12 -0.160505039363E+04 0.69475E-03 -0.44343E-04 2444 0.138E-02 0.726E-02
RMM: 13 -0.160505033103E+04 0.62595E-04 -0.12573E-04 2308 0.763E-03 0.405E-02
RMM: 14 -0.160505031306E+04 0.17967E-04 -0.51341E-05 1895 0.408E-03 0.322E-02
RMM: 15 -0.160505029682E+04 0.16242E-04 -0.19472E-05 1479 0.267E-03 0.196E-02
RMM: 16 -0.160505028997E+04 0.68502E-05 -0.87374E-06 1375 0.185E-03
2551 T= 1546. E= -.14735753E+04 F= -.16050503E+04 E0= -.16050644E+04 EK= 0.57355E+02 SP= 0.74E+02 SK= 0.13E+00
Information: wavefunction orthogonal band 1205 0.8708
Information: wavefunction orthogonal band 1210 0.8973
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160478773417E+04 0.26256E+00 -0.15738E+00 2420 0.902E-01 0.675E-01
RMM: 2 -0.160491740989E+04 -0.12968E+00 -0.41659E-01 2897 0.336E-01 0.188E+00
RMM: 3 -0.160496189432E+04 -0.44484E-01 -0.66641E-02 2598 0.146E-01 0.226E+00
RMM: 4 -0.160499967202E+04 -0.37778E-01 -0.35871E-02 2652 0.955E-02 0.157E+00
RMM: 5 -0.160487938875E+04 0.12028E+00 -0.14067E-02 2485 0.653E-02 0.141E+00
RMM: 6 -0.160483669218E+04 0.42697E-01 -0.96204E-03 2535 0.528E-02 0.542E-01
RMM: 7 -0.160483417144E+04 0.25207E-02 -0.48667E-03 2543 0.389E-02 0.387E-01
RMM: 8 -0.160484328476E+04 -0.91133E-02 -0.42350E-03 2593 0.335E-02 0.483E-01
RMM: 9 -0.160483327047E+04 0.10014E-01 -0.32036E-03 2593 0.299E-02 0.329E-01
RMM: 10 -0.160483112502E+04 0.21454E-02 -0.16650E-03 2506 0.247E-02 0.184E-01
RMM: 11 -0.160483090119E+04 0.22383E-03 -0.83836E-04 2475 0.186E-02 0.172E-01
RMM: 12 -0.160483036771E+04 0.53348E-03 -0.34287E-04 2413 0.126E-02 0.703E-02
RMM: 13 -0.160483032037E+04 0.47333E-04 -0.10017E-04 2288 0.688E-03 0.437E-02
RMM: 14 -0.160483029554E+04 0.24831E-04 -0.32481E-05 1678 0.371E-03 0.239E-02
RMM: 15 -0.160483029216E+04 0.33830E-05 -0.15522E-05 1427 0.240E-03
2552 T= 1556. E= -.14735712E+04 F= -.16048303E+04 E0= -.16048502E+04 EK= 0.57723E+02 SP= 0.73E+02 SK= 0.11E+00
Information: wavefunction orthogonal band 1201 0.8996
Information: wavefunction orthogonal band 1207 0.8631
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160429056096E+04 0.53973E+00 -0.15345E+00 2420 0.905E-01 0.689E-01
RMM: 2 -0.160440290473E+04 -0.11234E+00 -0.37490E-01 2890 0.331E-01 0.167E+00
RMM: 3 -0.160448129587E+04 -0.78391E-01 -0.63366E-02 2604 0.142E-01 0.245E+00
RMM: 4 -0.160445067701E+04 0.30619E-01 -0.29503E-02 2544 0.975E-02 0.138E+00
RMM: 5 -0.160438934542E+04 0.61332E-01 -0.12807E-02 2494 0.625E-02 0.156E+00
RMM: 6 -0.160433506829E+04 0.54277E-01 -0.91042E-03 2525 0.529E-02 0.565E-01
RMM: 7 -0.160433215812E+04 0.29102E-02 -0.41323E-03 2480 0.396E-02 0.438E-01
RMM: 8 -0.160434237359E+04 -0.10215E-01 -0.43015E-03 2628 0.334E-02 0.514E-01
RMM: 9 -0.160433013699E+04 0.12237E-01 -0.28237E-03 2588 0.282E-02 0.250E-01
RMM: 10 -0.160432947629E+04 0.66069E-03 -0.15494E-03 2508 0.242E-02 0.199E-01
RMM: 11 -0.160432916540E+04 0.31089E-03 -0.86582E-04 2488 0.182E-02 0.134E-01
RMM: 12 -0.160432855249E+04 0.61292E-03 -0.32198E-04 2434 0.114E-02 0.649E-02
RMM: 13 -0.160432842537E+04 0.12711E-03 -0.84955E-05 2270 0.607E-03 0.361E-02
RMM: 14 -0.160432840794E+04 0.17429E-04 -0.31892E-05 1650 0.348E-03 0.200E-02
RMM: 15 -0.160432840433E+04 0.36168E-05 -0.13884E-05 1397 0.224E-03
2553 T= 1558. E= -.14735430E+04 F= -.16043284E+04 E0= -.16043512E+04 EK= 0.57782E+02 SP= 0.73E+02 SK= 0.86E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160384607572E+04 0.48233E+00 -0.15413E+00 2420 0.896E-01 0.667E-01
RMM: 2 -0.160389462802E+04 -0.48552E-01 -0.39211E-01 2913 0.331E-01 0.750E-01
RMM: 3 -0.160442500416E+04 -0.53038E+00 -0.85888E-02 2554 0.163E-01 0.465E+00
RMM: 4 -0.160412498066E+04 0.30002E+00 -0.55542E-02 2542 0.125E-01 0.298E+00
RMM: 5 -0.160403834767E+04 0.86633E-01 -0.29263E-02 2510 0.100E-01 0.184E+00
RMM: 6 -0.160391923824E+04 0.11911E+00 -0.12819E-02 2507 0.624E-02 0.904E-01
RMM: 7 -0.160388902450E+04 0.30214E-01 -0.90404E-03 2544 0.522E-02 0.320E-01
RMM: 8 -0.160390100235E+04 -0.11978E-01 -0.47734E-03 2537 0.373E-02 0.524E-01
RMM: 9 -0.160388840006E+04 0.12602E-01 -0.27228E-03 2519 0.282E-02 0.286E-01
RMM: 10 -0.160388674903E+04 0.16510E-02 -0.14627E-03 2487 0.236E-02 0.223E-01
RMM: 11 -0.160388634204E+04 0.40699E-03 -0.79249E-04 2462 0.186E-02 0.146E-01
RMM: 12 -0.160388603403E+04 0.30800E-03 -0.40707E-04 2440 0.133E-02 0.836E-02
RMM: 13 -0.160388595351E+04 0.80526E-04 -0.12593E-04 2314 0.768E-03 0.500E-02
RMM: 14 -0.160388591717E+04 0.36335E-04 -0.51883E-05 1816 0.406E-03 0.250E-02
RMM: 15 -0.160388591277E+04 0.44060E-05 -0.15813E-05 1422 0.245E-03
2554 T= 1559. E= -.14735212E+04 F= -.16038859E+04 E0= -.16039098E+04 EK= 0.57841E+02 SP= 0.72E+02 SK= 0.69E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160381143455E+04 0.74483E-01 -0.15507E+00 2421 0.886E-01 0.597E-01
RMM: 2 -0.160387604426E+04 -0.64610E-01 -0.42956E-01 2927 0.330E-01 0.862E-01
RMM: 3 -0.160416413688E+04 -0.28809E+00 -0.67613E-02 2634 0.143E-01 0.337E+00
RMM: 4 -0.160399390094E+04 0.17024E+00 -0.41035E-02 2519 0.111E-01 0.164E+00
RMM: 5 -0.160403095658E+04 -0.37056E-01 -0.22392E-02 2535 0.806E-02 0.237E+00
RMM: 6 -0.160385973099E+04 0.17123E+00 -0.98350E-03 2493 0.577E-02 0.521E-01
RMM: 7 -0.160385800604E+04 0.17249E-02 -0.58919E-03 2550 0.434E-02 0.337E-01
RMM: 8 -0.160386989765E+04 -0.11892E-01 -0.39619E-03 2557 0.334E-02 0.492E-01
RMM: 9 -0.160385823004E+04 0.11668E-01 -0.26623E-03 2561 0.268E-02 0.278E-01
RMM: 10 -0.160385691288E+04 0.13172E-02 -0.15092E-03 2516 0.232E-02 0.222E-01
RMM: 11 -0.160385641739E+04 0.49549E-03 -0.84156E-04 2492 0.185E-02 0.135E-01
RMM: 12 -0.160385607780E+04 0.33958E-03 -0.34837E-04 2459 0.116E-02 0.759E-02
RMM: 13 -0.160385591639E+04 0.16142E-03 -0.10268E-04 2302 0.659E-03 0.406E-02
RMM: 14 -0.160385589132E+04 0.25070E-04 -0.40036E-05 1719 0.370E-03 0.250E-02
RMM: 15 -0.160385588263E+04 0.86808E-05 -0.16441E-05 1425 0.240E-03
2555 T= 1570. E= -.14735246E+04 F= -.16038559E+04 E0= -.16038799E+04 EK= 0.58231E+02 SP= 0.72E+02 SK= 0.51E-01
Information: wavefunction orthogonal band 1202 0.8973
Information: wavefunction orthogonal band 1206 0.8776
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160424035629E+04 -0.38446E+00 -0.14979E+00 2420 0.870E-01 0.617E-01
RMM: 2 -0.160430660806E+04 -0.66252E-01 -0.41774E-01 2935 0.325E-01 0.959E-01
RMM: 3 -0.160458105221E+04 -0.27444E+00 -0.66163E-02 2626 0.142E-01 0.336E+00
RMM: 4 -0.160436975787E+04 0.21129E+00 -0.36184E-02 2506 0.108E-01 0.164E+00
RMM: 5 -0.160429713871E+04 0.72619E-01 -0.13361E-02 2458 0.727E-02 0.810E-01
RMM: 6 -0.160434214641E+04 -0.45008E-01 -0.85714E-03 2619 0.447E-02 0.119E+00
RMM: 7 -0.160428591687E+04 0.56230E-01 -0.53002E-03 2530 0.401E-02 0.346E-01
RMM: 8 -0.160429601063E+04 -0.10094E-01 -0.37384E-03 2560 0.338E-02 0.491E-01
RMM: 9 -0.160428665747E+04 0.93532E-02 -0.28572E-03 2588 0.273E-02 0.312E-01
RMM: 10 -0.160428505962E+04 0.15979E-02 -0.17540E-03 2552 0.242E-02 0.235E-01
RMM: 11 -0.160428410501E+04 0.95461E-03 -0.91041E-04 2503 0.185E-02 0.143E-01
RMM: 12 -0.160428368718E+04 0.41783E-03 -0.35219E-04 2444 0.121E-02 0.819E-02
RMM: 13 -0.160428354073E+04 0.14645E-03 -0.10166E-04 2289 0.677E-03 0.434E-02
RMM: 14 -0.160428351569E+04 0.25037E-04 -0.35926E-05 1686 0.363E-03 0.272E-02
RMM: 15 -0.160428350685E+04 0.88414E-05 -0.16364E-05 1434 0.239E-03
2556 T= 1590. E= -.14735526E+04 F= -.16042835E+04 E0= -.16043061E+04 EK= 0.58992E+02 SP= 0.72E+02 SK= 0.33E-01
Information: wavefunction orthogonal band 1210 0.8545
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160481875193E+04 -0.53524E+00 -0.14579E+00 2420 0.856E-01 0.654E-01
RMM: 2 -0.160496961924E+04 -0.15087E+00 -0.41305E-01 2921 0.324E-01 0.204E+00
RMM: 3 -0.160493940647E+04 0.30213E-01 -0.60447E-02 2621 0.139E-01 0.179E+00
RMM: 4 -0.160488796713E+04 0.51439E-01 -0.19869E-02 2586 0.842E-02 0.858E-01
RMM: 5 -0.160492019694E+04 -0.32230E-01 -0.98523E-03 2551 0.531E-02 0.136E+00
RMM: 6 -0.160486958124E+04 0.50616E-01 -0.58810E-03 2502 0.429E-02 0.474E-01
RMM: 7 -0.160486376278E+04 0.58185E-02 -0.34843E-03 2518 0.337E-02 0.364E-01
RMM: 8 -0.160486512060E+04 -0.13578E-02 -0.26069E-03 2558 0.283E-02 0.387E-01
RMM: 9 -0.160486514750E+04 -0.26909E-04 -0.20069E-03 2594 0.229E-02 0.355E-01
RMM: 10 -0.160486080298E+04 0.43445E-02 -0.13119E-03 2551 0.215E-02 0.183E-01
RMM: 11 -0.160486047009E+04 0.33290E-03 -0.65382E-04 2501 0.159E-02 0.996E-02
RMM: 12 -0.160486029355E+04 0.17653E-03 -0.23414E-04 2389 0.940E-03 0.561E-02
RMM: 13 -0.160486016174E+04 0.13181E-03 -0.72192E-05 2161 0.524E-03 0.383E-02
RMM: 14 -0.160486013051E+04 0.31237E-04 -0.23157E-05 1568 0.305E-03 0.184E-02
RMM: 15 -0.160486012917E+04 0.13321E-05 -0.10213E-05 1373 0.197E-03
2557 T= 1612. E= -.14735840E+04 F= -.16048601E+04 E0= -.16048794E+04 EK= 0.59815E+02 SP= 0.71E+02 SK= 0.16E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160515219737E+04 -0.29207E+00 -0.15275E+00 2420 0.877E-01 0.678E-01
RMM: 2 -0.160547725362E+04 -0.32506E+00 -0.44040E-01 2912 0.334E-01 0.313E+00
RMM: 3 -0.160523640278E+04 0.24085E+00 -0.67983E-02 2587 0.149E-01 0.142E+00
RMM: 4 -0.160544157077E+04 -0.20517E+00 -0.57914E-02 2554 0.123E-01 0.281E+00
RMM: 5 -0.160542564131E+04 0.15929E-01 -0.30793E-02 2530 0.955E-02 0.218E+00
RMM: 6 -0.160520237178E+04 0.22327E+00 -0.11918E-02 2473 0.652E-02 0.473E-01
RMM: 7 -0.160520503083E+04 -0.26591E-02 -0.81559E-03 2594 0.467E-02 0.515E-01
RMM: 8 -0.160520426749E+04 0.76333E-03 -0.48768E-03 2538 0.364E-02 0.495E-01
RMM: 9 -0.160519703995E+04 0.72275E-02 -0.24378E-03 2499 0.289E-02 0.246E-01
RMM: 10 -0.160519616955E+04 0.87040E-03 -0.11732E-03 2469 0.217E-02 0.180E-01
RMM: 11 -0.160519561167E+04 0.55788E-03 -0.53948E-04 2423 0.158E-02 0.105E-01
RMM: 12 -0.160519552424E+04 0.87436E-04 -0.21680E-04 2337 0.999E-03 0.700E-02
RMM: 13 -0.160519546323E+04 0.61006E-04 -0.76426E-05 2177 0.575E-03 0.296E-02
RMM: 14 -0.160519545579E+04 0.74388E-05 -0.32861E-05 1646 0.331E-03
2558 T= 1625. E= -.14736056E+04 F= -.16051955E+04 E0= -.16052101E+04 EK= 0.60298E+02 SP= 0.71E+02 SK= 0.37E-02
Information: wavefunction orthogonal band 1207 0.8750
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160501630513E+04 0.17916E+00 -0.15243E+00 2420 0.887E-01 0.680E-01
RMM: 2 -0.160522652736E+04 -0.21022E+00 -0.41578E-01 2908 0.332E-01 0.260E+00
RMM: 3 -0.160513127897E+04 0.95248E-01 -0.64206E-02 2580 0.145E-01 0.173E+00
RMM: 4 -0.160519890993E+04 -0.67631E-01 -0.40594E-02 2542 0.110E-01 0.265E+00
RMM: 5 -0.160515475177E+04 0.44158E-01 -0.18639E-02 2496 0.780E-02 0.131E+00
RMM: 6 -0.160507107672E+04 0.83675E-01 -0.79614E-03 2527 0.507E-02 0.608E-01
RMM: 7 -0.160506282227E+04 0.82545E-02 -0.59335E-03 2546 0.430E-02 0.366E-01
RMM: 8 -0.160507741032E+04 -0.14588E-01 -0.53696E-03 2622 0.353E-02 0.589E-01
RMM: 9 -0.160505919504E+04 0.18215E-01 -0.33102E-03 2582 0.304E-02 0.261E-01
RMM: 10 -0.160505878953E+04 0.40551E-03 -0.15142E-03 2496 0.243E-02 0.206E-01
RMM: 11 -0.160505829063E+04 0.49890E-03 -0.74262E-04 2464 0.175E-02 0.135E-01
RMM: 12 -0.160505798148E+04 0.30915E-03 -0.25905E-04 2358 0.109E-02 0.616E-02
RMM: 13 -0.160505792555E+04 0.55932E-04 -0.83931E-05 2265 0.575E-03 0.333E-02
RMM: 14 -0.160505790901E+04 0.16537E-04 -0.32511E-05 1668 0.335E-03 0.255E-02
RMM: 15 -0.160505790293E+04 0.60836E-05 -0.13438E-05 1398 0.218E-03
2559 T= 1623. E= -.14736093E+04 F= -.16050579E+04 E0= -.16050674E+04 EK= 0.60204E+02 SP= 0.71E+02 SK= 0.64E-04
Information: wavefunction orthogonal band 1207 0.8945
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160439295193E+04 0.66496E+00 -0.15103E+00 2420 0.876E-01 0.638E-01
RMM: 2 -0.160443982304E+04 -0.46871E-01 -0.41373E-01 2910 0.330E-01 0.529E-01
RMM: 3 -0.160470342409E+04 -0.26360E+00 -0.86915E-02 2587 0.158E-01 0.256E+00
RMM: 4 -0.160469779054E+04 0.56336E-02 -0.37460E-02 2525 0.106E-01 0.343E+00
RMM: 5 -0.160448845371E+04 0.20934E+00 -0.24682E-02 2502 0.909E-02 0.145E+00
RMM: 6 -0.160448544307E+04 0.30106E-02 -0.11799E-02 2560 0.572E-02 0.114E+00
RMM: 7 -0.160443855599E+04 0.46887E-01 -0.57669E-03 2483 0.456E-02 0.365E-01
RMM: 8 -0.160445489783E+04 -0.16342E-01 -0.47564E-03 2576 0.351E-02 0.677E-01
RMM: 9 -0.160443706886E+04 0.17829E-01 -0.28614E-03 2553 0.291E-02 0.242E-01
RMM: 10 -0.160443656729E+04 0.50157E-03 -0.14285E-03 2494 0.236E-02 0.180E-01
RMM: 11 -0.160443627175E+04 0.29554E-03 -0.84522E-04 2474 0.190E-02 0.141E-01
RMM: 12 -0.160443600285E+04 0.26890E-03 -0.31950E-04 2419 0.122E-02 0.890E-02
RMM: 13 -0.160443590179E+04 0.10106E-03 -0.10329E-04 2297 0.696E-03 0.315E-02
RMM: 14 -0.160443589638E+04 0.54060E-05 -0.40406E-05 1717 0.362E-03
2560 T= 1604. E= -.14736022E+04 F= -.16044359E+04 E0= -.16044394E+04 EK= 0.59514E+02 SP= 0.71E+02 SK= 0.50E-02
Information: wavefunction orthogonal band 1209 0.8708
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160338872582E+04 0.10472E+01 -0.14283E+00 2420 0.863E-01 0.604E-01
RMM: 2 -0.160342416061E+04 -0.35435E-01 -0.36952E-01 2909 0.323E-01 0.381E-01
RMM: 3 -0.160379891536E+04 -0.37475E+00 -0.73981E-02 2601 0.148E-01 0.268E+00
RMM: 4 -0.160347567148E+04 0.32324E+00 -0.25806E-02 2477 0.940E-02 0.172E+00
RMM: 5 -0.160349063765E+04 -0.14966E-01 -0.17382E-02 2540 0.738E-02 0.153E+00
RMM: 6 -0.160344282711E+04 0.47811E-01 -0.68789E-03 2580 0.438E-02 0.805E-01
RMM: 7 -0.160343292466E+04 0.99025E-02 -0.50778E-03 2544 0.380E-02 0.446E-01
RMM: 8 -0.160344213980E+04 -0.92151E-02 -0.37979E-03 2585 0.309E-02 0.524E-01
RMM: 9 -0.160342787639E+04 0.14263E-01 -0.21668E-03 2544 0.255E-02 0.258E-01
RMM: 10 -0.160342737960E+04 0.49679E-03 -0.11718E-03 2496 0.218E-02 0.177E-01
RMM: 11 -0.160342738327E+04 -0.36763E-05 -0.81800E-04 2510 0.182E-02 0.137E-01
RMM: 12 -0.160342707309E+04 0.31018E-03 -0.36468E-04 2470 0.125E-02 0.725E-02
RMM: 13 -0.160342697575E+04 0.97336E-04 -0.10013E-04 2277 0.667E-03 0.406E-02
RMM: 14 -0.160342696031E+04 0.15446E-04 -0.35133E-05 1692 0.365E-03 0.232E-02
RMM: 15 -0.160342695595E+04 0.43562E-05 -0.12862E-05 1375 0.224E-03
2561 T= 1573. E= -.14735873E+04 F= -.16034270E+04 E0= -.16034245E+04 EK= 0.58346E+02 SP= 0.71E+02 SK= 0.14E-01
Information: wavefunction orthogonal band 1210 0.8934
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160221078476E+04 0.12162E+01 -0.15163E+00 2420 0.897E-01 0.608E-01
RMM: 2 -0.160225550116E+04 -0.44716E-01 -0.36677E-01 2881 0.332E-01 0.777E-01
RMM: 3 -0.160276294030E+04 -0.50744E+00 -0.76047E-02 2587 0.153E-01 0.453E+00
RMM: 4 -0.160240512353E+04 0.35782E+00 -0.40523E-02 2505 0.115E-01 0.238E+00
RMM: 5 -0.160233968772E+04 0.65436E-01 -0.19438E-02 2539 0.798E-02 0.156E+00
RMM: 6 -0.160227127385E+04 0.68414E-01 -0.12658E-02 2529 0.614E-02 0.774E-01
RMM: 7 -0.160225213434E+04 0.19140E-01 -0.52774E-03 2475 0.435E-02 0.401E-01
RMM: 8 -0.160226600559E+04 -0.13871E-01 -0.51031E-03 2584 0.364E-02 0.561E-01
RMM: 9 -0.160225200492E+04 0.14001E-01 -0.32180E-03 2578 0.292E-02 0.294E-01
RMM: 10 -0.160225030847E+04 0.16964E-02 -0.18976E-03 2557 0.233E-02 0.211E-01
RMM: 11 -0.160224973261E+04 0.57586E-03 -0.12511E-03 2544 0.204E-02 0.196E-01
RMM: 12 -0.160224879564E+04 0.93697E-03 -0.54071E-04 2463 0.155E-02 0.795E-02
RMM: 13 -0.160224869650E+04 0.99135E-04 -0.15768E-04 2325 0.839E-03 0.526E-02
RMM: 14 -0.160224863897E+04 0.57531E-04 -0.47067E-05 1838 0.431E-03 0.232E-02
RMM: 15 -0.160224863331E+04 0.56635E-05 -0.19115E-05 1480 0.260E-03
2562 T= 1535. E= -.14735581E+04 F= -.16022486E+04 E0= -.16022412E+04 EK= 0.56958E+02 SP= 0.72E+02 SK= 0.22E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160125645303E+04 0.99219E+00 -0.15753E+00 2420 0.921E-01 0.638E-01
RMM: 2 -0.160136277944E+04 -0.10633E+00 -0.38107E-01 2877 0.337E-01 0.161E+00
RMM: 3 -0.160142993026E+04 -0.67151E-01 -0.64173E-02 2640 0.143E-01 0.224E+00
RMM: 4 -0.160176693537E+04 -0.33701E+00 -0.55117E-02 2525 0.124E-01 0.472E+00
RMM: 5 -0.160148221504E+04 0.28472E+00 -0.39128E-02 2556 0.104E-01 0.168E+00
RMM: 6 -0.160130436572E+04 0.17785E+00 -0.15045E-02 2496 0.744E-02 0.610E-01
RMM: 7 -0.160130308637E+04 0.12793E-02 -0.81736E-03 2543 0.497E-02 0.442E-01
RMM: 8 -0.160131210856E+04 -0.90222E-02 -0.59344E-03 2571 0.379E-02 0.641E-01
RMM: 9 -0.160129577826E+04 0.16330E-01 -0.29324E-03 2511 0.319E-02 0.221E-01
RMM: 10 -0.160129538492E+04 0.39334E-03 -0.13526E-03 2440 0.246E-02 0.155E-01
RMM: 11 -0.160129542543E+04 -0.40509E-04 -0.72605E-04 2447 0.179E-02 0.153E-01
RMM: 12 -0.160129514465E+04 0.28078E-03 -0.31252E-04 2410 0.120E-02 0.707E-02
RMM: 13 -0.160129506585E+04 0.78793E-04 -0.97797E-05 2294 0.634E-03 0.351E-02
RMM: 14 -0.160129505243E+04 0.13420E-04 -0.42326E-05 1736 0.348E-03 0.226E-02
RMM: 15 -0.160129504875E+04 0.36848E-05 -0.13863E-05 1391 0.223E-03
2563 T= 1503. E= -.14735277E+04 F= -.16012950E+04 E0= -.16012847E+04 EK= 0.55767E+02 SP= 0.72E+02 SK= 0.26E-01
Information: wavefunction orthogonal band 1206 0.8921
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160092246993E+04 0.37258E+00 -0.14607E+00 2420 0.886E-01 0.613E-01
RMM: 2 -0.160104619711E+04 -0.12373E+00 -0.35724E-01 2888 0.324E-01 0.182E+00
RMM: 3 -0.160107029536E+04 -0.24098E-01 -0.60799E-02 2636 0.138E-01 0.215E+00
RMM: 4 -0.160164092475E+04 -0.57063E+00 -0.54608E-02 2514 0.122E-01 0.479E+00
RMM: 5 -0.160098630661E+04 0.65462E+00 -0.28407E-02 2509 0.970E-02 0.804E-01
RMM: 6 -0.160098103059E+04 0.52760E-02 -0.10846E-02 2504 0.635E-02 0.701E-01
RMM: 7 -0.160096205143E+04 0.18979E-01 -0.52709E-03 2494 0.418E-02 0.413E-01
RMM: 8 -0.160096684257E+04 -0.47911E-02 -0.33225E-03 2525 0.330E-02 0.380E-01
RMM: 9 -0.160096451440E+04 0.23282E-02 -0.29515E-03 2613 0.267E-02 0.370E-01
RMM: 10 -0.160096058460E+04 0.39298E-02 -0.17840E-03 2544 0.242E-02 0.249E-01
RMM: 11 -0.160095980617E+04 0.77843E-03 -0.91264E-04 2506 0.187E-02 0.157E-01
RMM: 12 -0.160095937718E+04 0.42899E-03 -0.35236E-04 2410 0.127E-02 0.839E-02
RMM: 13 -0.160095925188E+04 0.12530E-03 -0.11278E-04 2289 0.719E-03 0.351E-02
RMM: 14 -0.160095924421E+04 0.76750E-05 -0.35594E-05 1681 0.370E-03
2564 T= 1487. E= -.14735160E+04 F= -.16009592E+04 E0= -.16009490E+04 EK= 0.55177E+02 SP= 0.72E+02 SK= 0.25E-01
Information: wavefunction orthogonal band 1200 0.8909
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160135180999E+04 -0.39256E+00 -0.13885E+00 2420 0.858E-01 0.601E-01
RMM: 2 -0.160140487164E+04 -0.53062E-01 -0.34266E-01 2893 0.315E-01 0.664E-01
RMM: 3 -0.160176882023E+04 -0.36395E+00 -0.69135E-02 2622 0.140E-01 0.344E+00
RMM: 4 -0.160164699043E+04 0.12183E+00 -0.45505E-02 2482 0.118E-01 0.263E+00
RMM: 5 -0.160161475789E+04 0.32233E-01 -0.28369E-02 2533 0.901E-02 0.315E+00
RMM: 6 -0.160139351220E+04 0.22125E+00 -0.17012E-02 2516 0.755E-02 0.584E-01
RMM: 7 -0.160139488014E+04 -0.13679E-02 -0.89405E-03 2542 0.525E-02 0.407E-01
RMM: 8 -0.160139957405E+04 -0.46939E-02 -0.52108E-03 2534 0.370E-02 0.532E-01
RMM: 9 -0.160138828759E+04 0.11286E-01 -0.26585E-03 2513 0.289E-02 0.232E-01
RMM: 10 -0.160138723253E+04 0.10551E-02 -0.12207E-03 2468 0.218E-02 0.158E-01
RMM: 11 -0.160138743988E+04 -0.20736E-03 -0.90000E-04 2496 0.182E-02 0.167E-01
RMM: 12 -0.160138691799E+04 0.52190E-03 -0.39537E-04 2463 0.130E-02 0.902E-02
RMM: 13 -0.160138665773E+04 0.26025E-03 -0.13686E-04 2297 0.763E-03 0.514E-02
RMM: 14 -0.160138661437E+04 0.43366E-04 -0.48646E-05 1842 0.434E-03 0.229E-02
RMM: 15 -0.160138660919E+04 0.51764E-05 -0.16950E-05 1453 0.251E-03
2565 T= 1492. E= -.14735257E+04 F= -.16013866E+04 E0= -.16013809E+04 EK= 0.55341E+02 SP= 0.72E+02 SK= 0.23E-01
Information: wavefunction orthogonal band 1208 0.8920
Information: wavefunction orthogonal band 1210 0.8660
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160241392500E+04 -0.10273E+01 -0.13722E+00 2420 0.854E-01 0.610E-01
RMM: 2 -0.160246308810E+04 -0.49163E-01 -0.32459E-01 2881 0.313E-01 0.860E-01
RMM: 3 -0.160278797173E+04 -0.32488E+00 -0.59691E-02 2612 0.135E-01 0.360E+00
RMM: 4 -0.160253127501E+04 0.25670E+00 -0.36598E-02 2497 0.107E-01 0.177E+00
RMM: 5 -0.160254310384E+04 -0.11829E-01 -0.18323E-02 2513 0.784E-02 0.165E+00
RMM: 6 -0.160247549448E+04 0.67609E-01 -0.10590E-02 2545 0.536E-02 0.754E-01
RMM: 7 -0.160244992250E+04 0.25572E-01 -0.54442E-03 2498 0.439E-02 0.329E-01
RMM: 8 -0.160246552463E+04 -0.15602E-01 -0.50491E-03 2607 0.349E-02 0.636E-01
RMM: 9 -0.160244750311E+04 0.18022E-01 -0.30593E-03 2570 0.293E-02 0.212E-01
RMM: 10 -0.160244693041E+04 0.57270E-03 -0.12304E-03 2469 0.226E-02 0.172E-01
RMM: 11 -0.160244673165E+04 0.19876E-03 -0.66726E-04 2448 0.169E-02 0.111E-01
RMM: 12 -0.160244657774E+04 0.15391E-03 -0.25003E-04 2377 0.108E-02 0.667E-02
RMM: 13 -0.160244651007E+04 0.67665E-04 -0.95896E-05 2311 0.573E-03 0.370E-02
RMM: 14 -0.160244647794E+04 0.32133E-04 -0.28254E-05 1636 0.325E-03 0.195E-02
RMM: 15 -0.160244647437E+04 0.35679E-05 -0.10996E-05 1373 0.201E-03
2566 T= 1513. E= -.14735483E+04 F= -.16024465E+04 E0= -.16024489E+04 EK= 0.56130E+02 SP= 0.73E+02 SK= 0.23E-01
Information: wavefunction orthogonal band 1207 0.8990
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160379041268E+04 -0.13439E+01 -0.13557E+00 2421 0.850E-01 0.629E-01
RMM: 2 -0.160388123187E+04 -0.90819E-01 -0.32054E-01 2869 0.312E-01 0.142E+00
RMM: 3 -0.160397172324E+04 -0.90491E-01 -0.55650E-02 2649 0.131E-01 0.244E+00
RMM: 4 -0.160395199022E+04 0.19733E-01 -0.41093E-02 2522 0.108E-01 0.179E+00
RMM: 5 -0.160391461418E+04 0.37376E-01 -0.17449E-02 2484 0.762E-02 0.161E+00
RMM: 6 -0.160382759998E+04 0.87014E-01 -0.64392E-03 2490 0.457E-02 0.606E-01
RMM: 7 -0.160382391672E+04 0.36833E-02 -0.45805E-03 2527 0.400E-02 0.332E-01
RMM: 8 -0.160383304642E+04 -0.91297E-02 -0.35213E-03 2580 0.309E-02 0.434E-01
RMM: 9 -0.160382640182E+04 0.66446E-02 -0.26648E-03 2608 0.258E-02 0.299E-01
RMM: 10 -0.160382382073E+04 0.25811E-02 -0.17965E-03 2572 0.238E-02 0.186E-01
RMM: 11 -0.160382329561E+04 0.52512E-03 -0.88271E-04 2505 0.178E-02 0.156E-01
RMM: 12 -0.160382267428E+04 0.62133E-03 -0.31352E-04 2406 0.120E-02 0.626E-02
RMM: 13 -0.160382261155E+04 0.62727E-04 -0.95199E-05 2271 0.650E-03 0.389E-02
RMM: 14 -0.160382259515E+04 0.16404E-04 -0.31770E-05 1666 0.358E-03 0.203E-02
RMM: 15 -0.160382259108E+04 0.40623E-05 -0.13387E-05 1394 0.220E-03
2567 T= 1542. E= -.14735833E+04 F= -.16038226E+04 E0= -.16038331E+04 EK= 0.57207E+02 SP= 0.73E+02 SK= 0.28E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160505066837E+04 -0.12281E+01 -0.13621E+00 2420 0.850E-01 0.633E-01
RMM: 2 -0.160512556803E+04 -0.74900E-01 -0.32167E-01 2864 0.315E-01 0.136E+00
RMM: 3 -0.160528789171E+04 -0.16232E+00 -0.60055E-02 2621 0.137E-01 0.279E+00
RMM: 4 -0.160531596985E+04 -0.28078E-01 -0.44117E-02 2500 0.115E-01 0.326E+00
RMM: 5 -0.160518580361E+04 0.13017E+00 -0.24389E-02 2523 0.862E-02 0.134E+00
RMM: 6 -0.160510796171E+04 0.77842E-01 -0.11582E-02 2511 0.611E-02 0.733E-01
RMM: 7 -0.160508432625E+04 0.23635E-01 -0.50208E-03 2471 0.436E-02 0.318E-01
RMM: 8 -0.160509566694E+04 -0.11341E-01 -0.39519E-03 2565 0.326E-02 0.494E-01
RMM: 9 -0.160508480325E+04 0.10864E-01 -0.25814E-03 2556 0.265E-02 0.254E-01
RMM: 10 -0.160508385492E+04 0.94833E-03 -0.12999E-03 2492 0.224E-02 0.188E-01
RMM: 11 -0.160508357714E+04 0.27778E-03 -0.75634E-04 2481 0.176E-02 0.132E-01
RMM: 12 -0.160508329255E+04 0.28459E-03 -0.29753E-04 2421 0.114E-02 0.708E-02
RMM: 13 -0.160508319407E+04 0.98479E-04 -0.10631E-04 2307 0.640E-03 0.520E-02
RMM: 14 -0.160508312763E+04 0.66442E-04 -0.39245E-05 1743 0.391E-03 0.265E-02
RMM: 15 -0.160508312012E+04 0.75167E-05 -0.15998E-05 1409 0.250E-03
2568 T= 1567. E= -.14736125E+04 F= -.16050831E+04 E0= -.16050982E+04 EK= 0.58129E+02 SP= 0.73E+02 SK= 0.39E-01
Information: wavefunction orthogonal band 1210 0.8707
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160586937393E+04 -0.78625E+00 -0.13964E+00 2420 0.857E-01 0.649E-01
RMM: 2 -0.160594369358E+04 -0.74320E-01 -0.33109E-01 2876 0.319E-01 0.115E+00
RMM: 3 -0.160612388207E+04 -0.18019E+00 -0.62487E-02 2610 0.139E-01 0.285E+00
RMM: 4 -0.160641123877E+04 -0.28736E+00 -0.52396E-02 2517 0.121E-01 0.393E+00
RMM: 5 -0.160596435714E+04 0.44688E+00 -0.24106E-02 2491 0.896E-02 0.122E+00
RMM: 6 -0.160590942623E+04 0.54931E-01 -0.12300E-02 2505 0.649E-02 0.479E-01
RMM: 7 -0.160590761654E+04 0.18097E-02 -0.46594E-03 2503 0.401E-02 0.408E-01
RMM: 8 -0.160591511547E+04 -0.74989E-02 -0.41278E-03 2579 0.318E-02 0.548E-01
RMM: 9 -0.160590425394E+04 0.10862E-01 -0.21808E-03 2525 0.261E-02 0.260E-01
RMM: 10 -0.160590360288E+04 0.65106E-03 -0.15611E-03 2564 0.232E-02 0.183E-01
RMM: 11 -0.160590360967E+04 -0.67816E-05 -0.88524E-04 2493 0.186E-02 0.157E-01
RMM: 12 -0.160590307118E+04 0.53849E-03 -0.39479E-04 2451 0.126E-02 0.853E-02
RMM: 13 -0.160590289031E+04 0.18087E-03 -0.11563E-04 2299 0.744E-03 0.367E-02
RMM: 14 -0.160590287314E+04 0.17171E-04 -0.40679E-05 1748 0.384E-03 0.237E-02
RMM: 15 -0.160590286959E+04 0.35522E-05 -0.17121E-05 1425 0.252E-03
2569 T= 1578. E= -.14736276E+04 F= -.16059029E+04 E0= -.16059177E+04 EK= 0.58557E+02 SP= 0.74E+02 SK= 0.57E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160614483181E+04 -0.24196E+00 -0.14609E+00 2420 0.870E-01 0.664E-01
RMM: 2 -0.160623301354E+04 -0.88182E-01 -0.36754E-01 2889 0.326E-01 0.106E+00
RMM: 3 -0.160641035777E+04 -0.17734E+00 -0.67452E-02 2624 0.142E-01 0.267E+00
RMM: 4 -0.160644584490E+04 -0.35487E-01 -0.52638E-02 2517 0.123E-01 0.252E+00
RMM: 5 -0.160651403158E+04 -0.68187E-01 -0.36824E-02 2533 0.998E-02 0.398E+00
RMM: 6 -0.160618836115E+04 0.32567E+00 -0.21916E-02 2520 0.852E-02 0.539E-01
RMM: 7 -0.160619201575E+04 -0.36546E-02 -0.89202E-03 2540 0.548E-02 0.470E-01
RMM: 8 -0.160619137846E+04 0.63729E-03 -0.49232E-03 2511 0.368E-02 0.494E-01
RMM: 9 -0.160618327789E+04 0.81006E-02 -0.23266E-03 2468 0.297E-02 0.231E-01
RMM: 10 -0.160618282319E+04 0.45470E-03 -0.12106E-03 2454 0.225E-02 0.167E-01
RMM: 11 -0.160618306654E+04 -0.24335E-03 -0.76739E-04 2469 0.178E-02 0.159E-01
RMM: 12 -0.160618253973E+04 0.52681E-03 -0.35434E-04 2447 0.124E-02 0.992E-02
RMM: 13 -0.160618233658E+04 0.20314E-03 -0.12650E-04 2302 0.734E-03 0.469E-02
RMM: 14 -0.160618229742E+04 0.39160E-04 -0.50226E-05 1799 0.407E-03 0.283E-02
RMM: 15 -0.160618228587E+04 0.11557E-04 -0.18080E-05 1466 0.259E-03 0.162E-02
RMM: 16 -0.160618228366E+04 0.22074E-05 -0.81024E-06 1372 0.172E-03
2570 T= 1574. E= -.14736123E+04 F= -.16061823E+04 E0= -.16061927E+04 EK= 0.58399E+02 SP= 0.74E+02 SK= 0.79E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160602519091E+04 0.15709E+00 -0.14932E+00 2420 0.875E-01 0.624E-01
RMM: 2 -0.160608506956E+04 -0.59879E-01 -0.38526E-01 2895 0.327E-01 0.720E-01
RMM: 3 -0.160641394614E+04 -0.32888E+00 -0.69682E-02 2612 0.143E-01 0.320E+00
RMM: 4 -0.160623862987E+04 0.17532E+00 -0.44430E-02 2481 0.119E-01 0.260E+00
RMM: 5 -0.160632775210E+04 -0.89122E-01 -0.28874E-02 2525 0.916E-02 0.301E+00
RMM: 6 -0.160607097805E+04 0.25677E+00 -0.13360E-02 2476 0.688E-02 0.543E-01
RMM: 7 -0.160607437717E+04 -0.33991E-02 -0.73019E-03 2552 0.474E-02 0.428E-01
RMM: 8 -0.160607398108E+04 0.39609E-03 -0.42512E-03 2520 0.339E-02 0.503E-01
RMM: 9 -0.160606591451E+04 0.80666E-02 -0.21230E-03 2482 0.280E-02 0.244E-01
RMM: 10 -0.160606565969E+04 0.25482E-03 -0.12731E-03 2476 0.230E-02 0.176E-01
RMM: 11 -0.160606603625E+04 -0.37656E-03 -0.87622E-04 2497 0.182E-02 0.174E-01
RMM: 12 -0.160606512267E+04 0.91359E-03 -0.40273E-04 2462 0.126E-02 0.812E-02
RMM: 13 -0.160606496219E+04 0.16048E-03 -0.11498E-04 2294 0.722E-03 0.350E-02
RMM: 14 -0.160606494938E+04 0.12808E-04 -0.43386E-05 1717 0.363E-03 0.219E-02
RMM: 15 -0.160606494648E+04 0.29042E-05 -0.14165E-05 1408 0.225E-03
2571 T= 1557. E= -.14735973E+04 F= -.16060649E+04 E0= -.16060691E+04 EK= 0.57776E+02 SP= 0.75E+02 SK= 0.10E+00
Information: wavefunction orthogonal band 1208 0.8972
Information: wavefunction orthogonal band 1209 0.8990
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160570019892E+04 0.36475E+00 -0.14240E+00 2421 0.855E-01 0.650E-01
RMM: 2 -0.160577459401E+04 -0.74395E-01 -0.37467E-01 2897 0.319E-01 0.128E+00
RMM: 3 -0.160596135344E+04 -0.18676E+00 -0.63488E-02 2562 0.142E-01 0.276E+00
RMM: 4 -0.160609061715E+04 -0.12926E+00 -0.49002E-02 2552 0.114E-01 0.384E+00
RMM: 5 -0.160583108677E+04 0.25953E+00 -0.24245E-02 2494 0.888E-02 0.138E+00
RMM: 6 -0.160574918016E+04 0.81907E-01 -0.10544E-02 2505 0.608E-02 0.555E-01
RMM: 7 -0.160574097943E+04 0.82007E-02 -0.68661E-03 2561 0.441E-02 0.314E-01
RMM: 8 -0.160574004548E+04 0.93395E-03 -0.24205E-03 2431 0.308E-02 0.293E-01
RMM: 9 -0.160574432547E+04 -0.42800E-02 -0.20831E-03 2526 0.259E-02 0.367E-01
RMM: 10 -0.160573998495E+04 0.43405E-02 -0.15353E-03 2546 0.211E-02 0.204E-01
RMM: 11 -0.160573946022E+04 0.52472E-03 -0.98672E-04 2530 0.181E-02 0.163E-01
RMM: 12 -0.160573833185E+04 0.11284E-02 -0.42194E-04 2454 0.130E-02 0.775E-02
RMM: 13 -0.160573820083E+04 0.13102E-03 -0.11499E-04 2292 0.724E-03 0.357E-02
RMM: 14 -0.160573818383E+04 0.16996E-04 -0.39293E-05 1693 0.364E-03 0.217E-02
RMM: 15 -0.160573817782E+04 0.60074E-05 -0.13479E-05 1390 0.225E-03
2572 T= 1533. E= -.14735920E+04 F= -.16057382E+04 E0= -.16057345E+04 EK= 0.56886E+02 SP= 0.75E+02 SK= 0.12E+00
Information: wavefunction orthogonal band 1210 0.8731
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160522956264E+04 0.50862E+00 -0.13647E+00 2420 0.845E-01 0.643E-01
RMM: 2 -0.160538402272E+04 -0.15446E+00 -0.35882E-01 2905 0.314E-01 0.194E+00
RMM: 3 -0.160535811170E+04 0.25911E-01 -0.57563E-02 2575 0.136E-01 0.193E+00
RMM: 4 -0.160583799420E+04 -0.47988E+00 -0.57563E-02 2619 0.115E-01 0.372E+00
RMM: 5 -0.160534020858E+04 0.49779E+00 -0.28601E-02 2504 0.926E-02 0.178E+00
RMM: 6 -0.160526904355E+04 0.71165E-01 -0.13713E-02 2509 0.684E-02 0.500E-01
RMM: 7 -0.160526811369E+04 0.92985E-03 -0.60567E-03 2558 0.433E-02 0.379E-01
RMM: 8 -0.160527010794E+04 -0.19942E-02 -0.28215E-03 2477 0.305E-02 0.308E-01
RMM: 9 -0.160526979958E+04 0.30836E-03 -0.19694E-03 2519 0.234E-02 0.302E-01
RMM: 10 -0.160526583950E+04 0.39601E-02 -0.12674E-03 2518 0.212E-02 0.185E-01
RMM: 11 -0.160526583692E+04 0.25767E-05 -0.77439E-04 2504 0.172E-02 0.136E-01
RMM: 12 -0.160526532395E+04 0.51298E-03 -0.31213E-04 2429 0.112E-02 0.667E-02
RMM: 13 -0.160526519106E+04 0.13288E-03 -0.86992E-05 2261 0.621E-03 0.260E-02
RMM: 14 -0.160526518204E+04 0.90272E-05 -0.34404E-05 1665 0.335E-03
2573 T= 1505. E= -.14735889E+04 F= -.16052652E+04 E0= -.16052512E+04 EK= 0.55827E+02 SP= 0.76E+02 SK= 0.12E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160464057374E+04 0.62462E+00 -0.13862E+00 2421 0.854E-01 0.640E-01
RMM: 2 -0.160488912847E+04 -0.24855E+00 -0.35941E-01 2888 0.317E-01 0.271E+00
RMM: 3 -0.160472254541E+04 0.16658E+00 -0.59006E-02 2574 0.139E-01 0.149E+00
RMM: 4 -0.160507960660E+04 -0.35706E+00 -0.53105E-02 2629 0.110E-01 0.271E+00
RMM: 5 -0.160478523029E+04 0.29438E+00 -0.27613E-02 2512 0.870E-02 0.227E+00
RMM: 6 -0.160468171890E+04 0.10351E+00 -0.14656E-02 2518 0.698E-02 0.554E-01
RMM: 7 -0.160467867294E+04 0.30460E-02 -0.59377E-03 2513 0.448E-02 0.359E-01
RMM: 8 -0.160469465016E+04 -0.15977E-01 -0.58389E-03 2607 0.365E-02 0.583E-01
RMM: 9 -0.160467720647E+04 0.17444E-01 -0.29588E-03 2521 0.300E-02 0.258E-01
RMM: 10 -0.160467665225E+04 0.55421E-03 -0.16513E-03 2515 0.242E-02 0.199E-01
RMM: 11 -0.160467630518E+04 0.34708E-03 -0.79590E-04 2461 0.181E-02 0.125E-01
RMM: 12 -0.160467590615E+04 0.39903E-03 -0.34064E-04 2432 0.116E-02 0.793E-02
RMM: 13 -0.160467576786E+04 0.13828E-03 -0.10290E-04 2276 0.677E-03 0.383E-02
RMM: 14 -0.160467575473E+04 0.13131E-04 -0.42601E-05 1741 0.387E-03 0.236E-02
RMM: 15 -0.160467575147E+04 0.32557E-05 -0.18548E-05 1457 0.260E-03
2574 T= 1474. E= -.14735720E+04 F= -.16046758E+04 E0= -.16046511E+04 EK= 0.54672E+02 SP= 0.76E+02 SK= 0.12E+00
Information: wavefunction orthogonal band 1202 0.8776
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160412627399E+04 0.54948E+00 -0.14319E+00 2421 0.870E-01 0.637E-01
RMM: 2 -0.160420913253E+04 -0.82859E-01 -0.35255E-01 2900 0.317E-01 0.129E+00
RMM: 3 -0.160434662317E+04 -0.13749E+00 -0.57499E-02 2619 0.135E-01 0.279E+00
RMM: 4 -0.160429271618E+04 0.53907E-01 -0.36097E-02 2499 0.107E-01 0.192E+00
RMM: 5 -0.160431729736E+04 -0.24581E-01 -0.19661E-02 2511 0.780E-02 0.212E+00
RMM: 6 -0.160417032377E+04 0.14697E+00 -0.10586E-02 2495 0.588E-02 0.546E-01
RMM: 7 -0.160416363984E+04 0.66839E-02 -0.39771E-03 2480 0.410E-02 0.374E-01
RMM: 8 -0.160417280111E+04 -0.91613E-02 -0.33870E-03 2563 0.305E-02 0.518E-01
RMM: 9 -0.160416429841E+04 0.85027E-02 -0.22684E-03 2566 0.248E-02 0.306E-01
RMM: 10 -0.160416266809E+04 0.16303E-02 -0.15240E-03 2532 0.241E-02 0.208E-01
RMM: 11 -0.160416269234E+04 -0.24252E-04 -0.10072E-03 2509 0.195E-02 0.171E-01
RMM: 12 -0.160416193005E+04 0.76229E-03 -0.42420E-04 2446 0.131E-02 0.719E-02
RMM: 13 -0.160416178557E+04 0.14448E-03 -0.10846E-04 2308 0.697E-03 0.376E-02
RMM: 14 -0.160416176625E+04 0.19324E-04 -0.38896E-05 1726 0.373E-03 0.289E-02
RMM: 15 -0.160416176041E+04 0.58349E-05 -0.15118E-05 1397 0.247E-03
2575 T= 1446. E= -.14735443E+04 F= -.16041618E+04 E0= -.16041297E+04 EK= 0.53638E+02 SP= 0.77E+02 SK= 0.11E+00
Information: wavefunction orthogonal band 1210 0.8972
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160393487390E+04 0.22689E+00 -0.14127E+00 2421 0.864E-01 0.639E-01
RMM: 2 -0.160398024820E+04 -0.45374E-01 -0.35513E-01 2923 0.316E-01 0.767E-01
RMM: 3 -0.160451612590E+04 -0.53588E+00 -0.69329E-02 2563 0.146E-01 0.447E+00
RMM: 4 -0.160416343353E+04 0.35269E+00 -0.36779E-02 2496 0.111E-01 0.225E+00
RMM: 5 -0.160400727562E+04 0.15616E+00 -0.15075E-02 2523 0.730E-02 0.131E+00
RMM: 6 -0.160398788586E+04 0.19390E-01 -0.10696E-02 2527 0.576E-02 0.683E-01
RMM: 7 -0.160397614677E+04 0.11739E-01 -0.42937E-03 2468 0.395E-02 0.451E-01
RMM: 8 -0.160398146729E+04 -0.53205E-02 -0.38962E-03 2572 0.326E-02 0.515E-01
RMM: 9 -0.160397323268E+04 0.82346E-02 -0.25371E-03 2568 0.273E-02 0.283E-01
RMM: 10 -0.160397203530E+04 0.11974E-02 -0.13665E-03 2502 0.225E-02 0.184E-01
RMM: 11 -0.160397241976E+04 -0.38446E-03 -0.11040E-03 2554 0.189E-02 0.179E-01
RMM: 12 -0.160397126633E+04 0.11534E-02 -0.48756E-04 2466 0.139E-02 0.819E-02
RMM: 13 -0.160397109114E+04 0.17519E-03 -0.13773E-04 2304 0.796E-03 0.423E-02
RMM: 14 -0.160397107760E+04 0.13543E-04 -0.43933E-05 1756 0.413E-03 0.264E-02
RMM: 15 -0.160397107306E+04 0.45357E-05 -0.16552E-05 1454 0.247E-03
2576 T= 1427. E= -.14735454E+04 F= -.16039711E+04 E0= -.16039367E+04 EK= 0.52955E+02 SP= 0.77E+02 SK= 0.84E-01
Information: wavefunction orthogonal band 1207 0.8981
Information: wavefunction orthogonal band 1208 0.8974
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160405975784E+04 -0.88680E-01 -0.13558E+00 2420 0.846E-01 0.630E-01
RMM: 2 -0.160412995386E+04 -0.70196E-01 -0.34927E-01 2923 0.311E-01 0.121E+00
RMM: 3 -0.160433013540E+04 -0.20018E+00 -0.58389E-02 2614 0.135E-01 0.311E+00
RMM: 4 -0.160423229739E+04 0.97838E-01 -0.33224E-02 2525 0.102E-01 0.146E+00
RMM: 5 -0.160422461767E+04 0.76797E-02 -0.17073E-02 2514 0.703E-02 0.222E+00
RMM: 6 -0.160410541812E+04 0.11920E+00 -0.11415E-02 2522 0.598E-02 0.732E-01
RMM: 7 -0.160409839064E+04 0.70275E-02 -0.47155E-03 2485 0.431E-02 0.337E-01
RMM: 8 -0.160410954091E+04 -0.11150E-01 -0.39394E-03 2561 0.325E-02 0.571E-01
RMM: 9 -0.160409693700E+04 0.12604E-01 -0.23396E-03 2544 0.265E-02 0.212E-01
RMM: 10 -0.160409745233E+04 -0.51533E-03 -0.12346E-03 2486 0.215E-02 0.218E-01
RMM: 11 -0.160409683736E+04 0.61497E-03 -0.92928E-04 2525 0.175E-02 0.174E-01
RMM: 12 -0.160409595018E+04 0.88718E-03 -0.34834E-04 2400 0.125E-02 0.606E-02
RMM: 13 -0.160409589995E+04 0.50231E-04 -0.98375E-05 2260 0.653E-03 0.353E-02
RMM: 14 -0.160409589033E+04 0.96161E-05 -0.37242E-05 1702 0.351E-03
2577 T= 1419. E= -.14735550E+04 F= -.16040959E+04 E0= -.16040627E+04 EK= 0.52646E+02 SP= 0.78E+02 SK= 0.61E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160431814034E+04 -0.22224E+00 -0.14022E+00 2421 0.854E-01 0.606E-01
RMM: 2 -0.160449597549E+04 -0.17784E+00 -0.36458E-01 2906 0.317E-01 0.236E+00
RMM: 3 -0.160442123153E+04 0.74744E-01 -0.56612E-02 2616 0.134E-01 0.172E+00
RMM: 4 -0.160449733732E+04 -0.76106E-01 -0.43580E-02 2518 0.113E-01 0.270E+00
RMM: 5 -0.160454117779E+04 -0.43840E-01 -0.25534E-02 2530 0.895E-02 0.213E+00
RMM: 6 -0.160437056916E+04 0.17061E+00 -0.94427E-03 2466 0.576E-02 0.640E-01
RMM: 7 -0.160436040140E+04 0.10168E-01 -0.55393E-03 2511 0.441E-02 0.356E-01
RMM: 8 -0.160437127648E+04 -0.10875E-01 -0.51267E-03 2606 0.342E-02 0.518E-01
RMM: 9 -0.160435712055E+04 0.14156E-01 -0.29934E-03 2566 0.288E-02 0.257E-01
RMM: 10 -0.160435653482E+04 0.58573E-03 -0.14725E-03 2501 0.228E-02 0.202E-01
RMM: 11 -0.160435608598E+04 0.44884E-03 -0.73120E-04 2472 0.168E-02 0.148E-01
RMM: 12 -0.160435550564E+04 0.58034E-03 -0.29020E-04 2406 0.112E-02 0.601E-02
RMM: 13 -0.160435543942E+04 0.66227E-04 -0.87504E-05 2240 0.606E-03 0.444E-02
RMM: 14 -0.160435542034E+04 0.19072E-04 -0.35234E-05 1665 0.357E-03 0.271E-02
RMM: 15 -0.160435541299E+04 0.73506E-05 -0.13419E-05 1402 0.227E-03
2578 T= 1416. E= -.14735631E+04 F= -.16043554E+04 E0= -.16043235E+04 EK= 0.52545E+02 SP= 0.78E+02 SK= 0.41E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160456311446E+04 -0.20769E+00 -0.14904E+00 2421 0.860E-01 0.578E-01
RMM: 2 -0.160510398088E+04 -0.54087E+00 -0.41314E-01 2885 0.331E-01 0.416E+00
RMM: 3 -0.160462248609E+04 0.48149E+00 -0.69815E-02 2566 0.150E-01 0.102E+00
RMM: 4 -0.160504197200E+04 -0.41949E+00 -0.57884E-02 2611 0.118E-01 0.338E+00
RMM: 5 -0.160473629579E+04 0.30568E+00 -0.33383E-02 2526 0.955E-02 0.193E+00
RMM: 6 -0.160461018088E+04 0.12611E+00 -0.14230E-02 2496 0.721E-02 0.549E-01
RMM: 7 -0.160461408879E+04 -0.39079E-02 -0.80735E-03 2605 0.454E-02 0.442E-01
RMM: 8 -0.160461756996E+04 -0.34812E-02 -0.50645E-03 2565 0.352E-02 0.551E-01
RMM: 9 -0.160460718343E+04 0.10387E-01 -0.28137E-03 2515 0.306E-02 0.288E-01
RMM: 10 -0.160460592027E+04 0.12632E-02 -0.13470E-03 2471 0.236E-02 0.189E-01
RMM: 11 -0.160460567802E+04 0.24225E-03 -0.70539E-04 2460 0.169E-02 0.147E-01
RMM: 12 -0.160460529660E+04 0.38142E-03 -0.28784E-04 2387 0.115E-02 0.635E-02
RMM: 13 -0.160460524011E+04 0.56489E-04 -0.92166E-05 2264 0.648E-03 0.404E-02
RMM: 14 -0.160460521771E+04 0.22401E-04 -0.35206E-05 1692 0.356E-03 0.208E-02
RMM: 15 -0.160460521332E+04 0.43861E-05 -0.13596E-05 1383 0.227E-03
2579 T= 1415. E= -.14735673E+04 F= -.16046052E+04 E0= -.16045744E+04 EK= 0.52512E+02 SP= 0.79E+02 SK= 0.24E-01
Information: wavefunction orthogonal band 1209 0.8658
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160475166813E+04 -0.14645E+00 -0.14770E+00 2421 0.851E-01 0.566E-01
RMM: 2 -0.160482127975E+04 -0.69612E-01 -0.41596E-01 2927 0.326E-01 0.112E+00
RMM: 3 -0.160500311798E+04 -0.18184E+00 -0.60542E-02 2653 0.137E-01 0.275E+00
RMM: 4 -0.160518041196E+04 -0.17729E+00 -0.43554E-02 2623 0.103E-01 0.290E+00
RMM: 5 -0.160486190002E+04 0.31851E+00 -0.20980E-02 2502 0.812E-02 0.166E+00
RMM: 6 -0.160480014421E+04 0.61756E-01 -0.13642E-02 2543 0.647E-02 0.463E-01
RMM: 7 -0.160480276458E+04 -0.26204E-02 -0.46080E-03 2516 0.396E-02 0.495E-01
RMM: 8 -0.160480146629E+04 0.12983E-02 -0.31371E-03 2542 0.289E-02 0.462E-01
RMM: 9 -0.160479589334E+04 0.55730E-02 -0.16440E-03 2493 0.246E-02 0.215E-01
RMM: 10 -0.160479569525E+04 0.19808E-03 -0.10699E-03 2488 0.209E-02 0.185E-01
RMM: 11 -0.160479534358E+04 0.35167E-03 -0.58636E-04 2449 0.162E-02 0.118E-01
RMM: 12 -0.160479520599E+04 0.13759E-03 -0.22913E-04 2373 0.104E-02 0.646E-02
RMM: 13 -0.160479512518E+04 0.80816E-04 -0.90688E-05 2300 0.561E-03 0.390E-02
RMM: 14 -0.160479510252E+04 0.22660E-04 -0.30912E-05 1655 0.342E-03 0.205E-02
RMM: 15 -0.160479509986E+04 0.26544E-05 -0.13783E-05 1392 0.222E-03
2580 T= 1415. E= -.14735698E+04 F= -.16047951E+04 E0= -.16047686E+04 EK= 0.52493E+02 SP= 0.79E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 1207 0.8971
Information: wavefunction orthogonal band 1210 0.8513
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160484396757E+04 -0.48865E-01 -0.14351E+00 2421 0.861E-01 0.637E-01
RMM: 2 -0.160528631760E+04 -0.44235E+00 -0.40212E-01 2893 0.327E-01 0.374E+00
RMM: 3 -0.160491883865E+04 0.36748E+00 -0.67434E-02 2580 0.148E-01 0.141E+00
RMM: 4 -0.160531855174E+04 -0.39971E+00 -0.65541E-02 2608 0.121E-01 0.288E+00
RMM: 5 -0.160508527459E+04 0.23328E+00 -0.35565E-02 2544 0.962E-02 0.235E+00
RMM: 6 -0.160488764931E+04 0.19763E+00 -0.19950E-02 2542 0.787E-02 0.580E-01
RMM: 7 -0.160489219298E+04 -0.45437E-02 -0.75265E-03 2573 0.471E-02 0.522E-01
RMM: 8 -0.160489026175E+04 0.19312E-02 -0.41215E-03 2538 0.325E-02 0.521E-01
RMM: 9 -0.160488345326E+04 0.68085E-02 -0.20702E-03 2480 0.277E-02 0.247E-01
RMM: 10 -0.160488287375E+04 0.57951E-03 -0.11432E-03 2470 0.219E-02 0.163E-01
RMM: 11 -0.160488267362E+04 0.20013E-03 -0.62002E-04 2451 0.163E-02 0.133E-01
RMM: 12 -0.160488245795E+04 0.21567E-03 -0.25967E-04 2409 0.110E-02 0.693E-02
RMM: 13 -0.160488240986E+04 0.48088E-04 -0.10129E-04 2283 0.646E-03 0.417E-02
RMM: 14 -0.160488238392E+04 0.25939E-04 -0.41102E-05 1735 0.395E-03 0.267E-02
RMM: 15 -0.160488237710E+04 0.68192E-05 -0.19493E-05 1479 0.262E-03
2581 T= 1414. E= -.14735725E+04 F= -.16048824E+04 E0= -.16048638E+04 EK= 0.52445E+02 SP= 0.79E+02 SK= 0.37E-02
Information: wavefunction orthogonal band 1201 0.8951
Information: wavefunction orthogonal band 1203 0.8903
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160483056500E+04 0.51819E-01 -0.13982E+00 2420 0.870E-01 0.680E-01
RMM: 2 -0.160513535292E+04 -0.30479E+00 -0.35529E-01 2891 0.320E-01 0.303E+00
RMM: 3 -0.160492832478E+04 0.20703E+00 -0.61032E-02 2606 0.140E-01 0.177E+00
RMM: 4 -0.160507814192E+04 -0.14982E+00 -0.54748E-02 2608 0.113E-01 0.172E+00
RMM: 5 -0.160509523455E+04 -0.17093E-01 -0.28528E-02 2524 0.860E-02 0.248E+00
RMM: 6 -0.160487049574E+04 0.22474E+00 -0.12747E-02 2517 0.628E-02 0.668E-01
RMM: 7 -0.160487331936E+04 -0.28236E-02 -0.75529E-03 2569 0.470E-02 0.543E-01
RMM: 8 -0.160487618052E+04 -0.28612E-02 -0.54471E-03 2603 0.364E-02 0.572E-01
RMM: 9 -0.160486637282E+04 0.98077E-02 -0.28725E-03 2526 0.300E-02 0.274E-01
RMM: 10 -0.160486578865E+04 0.58417E-03 -0.15883E-03 2493 0.243E-02 0.211E-01
RMM: 11 -0.160486535694E+04 0.43171E-03 -0.10923E-03 2530 0.187E-02 0.162E-01
RMM: 12 -0.160486460978E+04 0.74716E-03 -0.43559E-04 2452 0.133E-02 0.897E-02
RMM: 13 -0.160486441984E+04 0.18994E-03 -0.14035E-04 2307 0.794E-03 0.519E-02
RMM: 14 -0.160486440073E+04 0.19110E-04 -0.55342E-05 1957 0.460E-03 0.361E-02
RMM: 15 -0.160486437840E+04 0.22324E-04 -0.23814E-05 1564 0.308E-03 0.208E-02
RMM: 16 -0.160486437475E+04 0.36563E-05 -0.11726E-05 1374 0.214E-03
2582 T= 1412. E= -.14735529E+04 F= -.16048644E+04 E0= -.16048546E+04 EK= 0.52388E+02 SP= 0.79E+02 SK= 0.17E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160488549028E+04 -0.21112E-01 -0.13899E+00 2420 0.875E-01 0.640E-01
RMM: 2 -0.160504667578E+04 -0.16119E+00 -0.33315E-01 2887 0.317E-01 0.217E+00
RMM: 3 -0.160501021142E+04 0.36464E-01 -0.55274E-02 2626 0.133E-01 0.199E+00
RMM: 4 -0.160513488547E+04 -0.12467E+00 -0.29425E-02 2571 0.942E-02 0.218E+00
RMM: 5 -0.160494829129E+04 0.18659E+00 -0.13338E-02 2487 0.650E-02 0.117E+00
RMM: 6 -0.160492767523E+04 0.20616E-01 -0.78005E-03 2527 0.501E-02 0.602E-01
RMM: 7 -0.160492265116E+04 0.50241E-02 -0.37765E-03 2485 0.365E-02 0.426E-01
RMM: 8 -0.160493539098E+04 -0.12740E-01 -0.53378E-03 2699 0.351E-02 0.550E-01
RMM: 9 -0.160492037102E+04 0.15020E-01 -0.32982E-03 2621 0.290E-02 0.237E-01
RMM: 10 -0.160491894667E+04 0.14243E-02 -0.14691E-03 2513 0.226E-02 0.152E-01
RMM: 11 -0.160491861090E+04 0.33577E-03 -0.65860E-04 2466 0.161E-02 0.115E-01
RMM: 12 -0.160491837027E+04 0.24063E-03 -0.23276E-04 2388 0.102E-02 0.792E-02
RMM: 13 -0.160491826729E+04 0.10299E-03 -0.81669E-05 2239 0.602E-03 0.386E-02
RMM: 14 -0.160491826562E+04 0.16632E-05 -0.32784E-05 1659 0.350E-03
2583 T= 1414. E= -.14735463E+04 F= -.16049183E+04 E0= -.16049154E+04 EK= 0.52466E+02 SP= 0.79E+02 SK= 0.12E-02
Information: wavefunction orthogonal band 1210 0.8921
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160512263030E+04 -0.20436E+00 -0.13248E+00 2420 0.857E-01 0.630E-01
RMM: 2 -0.160574258138E+04 -0.61995E+00 -0.33798E-01 2851 0.318E-01 0.459E+00
RMM: 3 -0.160517080420E+04 0.57178E+00 -0.68130E-02 2538 0.150E-01 0.996E-01
RMM: 4 -0.160579276200E+04 -0.62196E+00 -0.66744E-02 2547 0.131E-01 0.477E+00
RMM: 5 -0.160519585996E+04 0.59690E+00 -0.34243E-02 2521 0.102E-01 0.861E-01
RMM: 6 -0.160516803894E+04 0.27821E-01 -0.11858E-02 2534 0.637E-02 0.596E-01
RMM: 7 -0.160515849422E+04 0.95447E-02 -0.62726E-03 2517 0.428E-02 0.451E-01
RMM: 8 -0.160516261154E+04 -0.41173E-02 -0.42173E-03 2540 0.359E-02 0.457E-01
RMM: 9 -0.160516095857E+04 0.16530E-02 -0.28691E-03 2571 0.269E-02 0.376E-01
RMM: 10 -0.160515495827E+04 0.60003E-02 -0.15910E-03 2525 0.231E-02 0.230E-01
RMM: 11 -0.160515437555E+04 0.58272E-03 -0.82400E-04 2474 0.180E-02 0.144E-01
RMM: 12 -0.160515408764E+04 0.28791E-03 -0.32331E-04 2406 0.123E-02 0.828E-02
RMM: 13 -0.160515397831E+04 0.10933E-03 -0.10623E-04 2291 0.666E-03 0.392E-02
RMM: 14 -0.160515396370E+04 0.14612E-04 -0.43453E-05 1775 0.382E-03 0.281E-02
RMM: 15 -0.160515395704E+04 0.66545E-05 -0.17549E-05 1444 0.248E-03
2584 T= 1423. E= -.14735546E+04 F= -.16051540E+04 E0= -.16051552E+04 EK= 0.52786E+02 SP= 0.79E+02 SK= 0.64E-02
Information: wavefunction orthogonal band 1205 0.8908
Information: wavefunction orthogonal band 1206 0.8726
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160545843913E+04 -0.30448E+00 -0.12542E+00 2420 0.835E-01 0.624E-01
RMM: 2 -0.160565859990E+04 -0.20016E+00 -0.30631E-01 2889 0.303E-01 0.226E+00
RMM: 3 -0.160556648864E+04 0.92111E-01 -0.52454E-02 2629 0.129E-01 0.182E+00
RMM: 4 -0.160597957352E+04 -0.41308E+00 -0.59015E-02 2629 0.112E-01 0.309E+00
RMM: 5 -0.160564092185E+04 0.33865E+00 -0.38414E-02 2583 0.992E-02 0.265E+00
RMM: 6 -0.160549751962E+04 0.14340E+00 -0.17461E-02 2514 0.775E-02 0.605E-01
RMM: 7 -0.160549251021E+04 0.50094E-02 -0.77860E-03 2556 0.479E-02 0.339E-01
RMM: 8 -0.160550173588E+04 -0.92257E-02 -0.47327E-03 2548 0.340E-02 0.525E-01
RMM: 9 -0.160549023799E+04 0.11498E-01 -0.27313E-03 2518 0.300E-02 0.306E-01
RMM: 10 -0.160548879504E+04 0.14429E-02 -0.13338E-03 2484 0.229E-02 0.207E-01
RMM: 11 -0.160548858049E+04 0.21455E-03 -0.75809E-04 2467 0.182E-02 0.145E-01
RMM: 12 -0.160548828192E+04 0.29858E-03 -0.33726E-04 2415 0.124E-02 0.775E-02
RMM: 13 -0.160548820092E+04 0.81000E-04 -0.11492E-04 2301 0.721E-03 0.379E-02
RMM: 14 -0.160548819973E+04 0.11867E-05 -0.49799E-05 1816 0.406E-03
2585 T= 1436. E= -.14735638E+04 F= -.16054882E+04 E0= -.16054919E+04 EK= 0.53271E+02 SP= 0.79E+02 SK= 0.14E-01
Information: wavefunction orthogonal band 1208 0.8956
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160578754483E+04 -0.29934E+00 -0.13058E+00 2421 0.857E-01 0.644E-01
RMM: 2 -0.160582480896E+04 -0.37264E-01 -0.28642E-01 2873 0.302E-01 0.629E-01
RMM: 3 -0.160653861306E+04 -0.71380E+00 -0.80780E-02 2597 0.149E-01 0.503E+00
RMM: 4 -0.160605144509E+04 0.48717E+00 -0.45655E-02 2476 0.122E-01 0.228E+00
RMM: 5 -0.160604377022E+04 0.76749E-02 -0.29994E-02 2542 0.917E-02 0.307E+00
RMM: 6 -0.160582341241E+04 0.22036E+00 -0.18311E-02 2537 0.753E-02 0.596E-01
RMM: 7 -0.160581923754E+04 0.41749E-02 -0.57116E-03 2456 0.495E-02 0.422E-01
RMM: 8 -0.160582173804E+04 -0.25005E-02 -0.31856E-03 2468 0.338E-02 0.388E-01
RMM: 9 -0.160582208382E+04 -0.34579E-03 -0.29663E-03 2590 0.273E-02 0.346E-01
RMM: 10 -0.160581777176E+04 0.43121E-02 -0.18779E-03 2577 0.236E-02 0.203E-01
RMM: 11 -0.160581743348E+04 0.33827E-03 -0.94832E-04 2507 0.183E-02 0.215E-01
RMM: 12 -0.160581643127E+04 0.10022E-02 -0.46423E-04 2464 0.140E-02 0.710E-02
RMM: 13 -0.160581637728E+04 0.53993E-04 -0.14193E-04 2327 0.769E-03 0.555E-02
RMM: 14 -0.160581630105E+04 0.76229E-04 -0.63516E-05 2048 0.429E-03 0.289E-02
RMM: 15 -0.160581629036E+04 0.10696E-04 -0.20252E-05 1504 0.277E-03 0.230E-02
RMM: 16 -0.160581628408E+04 0.62795E-05 -0.10737E-05 1375 0.200E-03
2586 T= 1451. E= -.14735631E+04 F= -.16058163E+04 E0= -.16058229E+04 EK= 0.53818E+02 SP= 0.78E+02 SK= 0.23E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160615599649E+04 -0.33971E+00 -0.13180E+00 2421 0.847E-01 0.649E-01
RMM: 2 -0.160647164215E+04 -0.31565E+00 -0.31322E-01 2864 0.307E-01 0.316E+00
RMM: 3 -0.160623263676E+04 0.23901E+00 -0.56844E-02 2571 0.136E-01 0.151E+00
RMM: 4 -0.160648649645E+04 -0.25386E+00 -0.57225E-02 2614 0.113E-01 0.198E+00
RMM: 5 -0.160642795811E+04 0.58538E-01 -0.33278E-02 2560 0.898E-02 0.281E+00
RMM: 6 -0.160619396614E+04 0.23399E+00 -0.18153E-02 2542 0.751E-02 0.557E-01
RMM: 7 -0.160619671276E+04 -0.27466E-02 -0.91948E-03 2557 0.513E-02 0.557E-01
RMM: 8 -0.160619412190E+04 0.25909E-02 -0.49551E-03 2534 0.367E-02 0.493E-01
RMM: 9 -0.160618815617E+04 0.59657E-02 -0.24308E-03 2484 0.302E-02 0.256E-01
RMM: 10 -0.160618796712E+04 0.18905E-03 -0.13998E-03 2473 0.238E-02 0.241E-01
RMM: 11 -0.160618707988E+04 0.88724E-03 -0.64730E-04 2428 0.174E-02 0.113E-01
RMM: 12 -0.160618697626E+04 0.10362E-03 -0.22732E-04 2347 0.102E-02 0.737E-02
RMM: 13 -0.160618689577E+04 0.80494E-04 -0.85494E-05 2249 0.581E-03 0.346E-02
RMM: 14 -0.160618687965E+04 0.16114E-04 -0.39223E-05 1704 0.341E-03 0.260E-02
RMM: 15 -0.160618686572E+04 0.13930E-04 -0.14632E-05 1410 0.227E-03 0.148E-02
RMM: 16 -0.160618686146E+04 0.42616E-05 -0.71148E-06 1370 0.163E-03
2587 T= 1468. E= -.14735554E+04 F= -.16061869E+04 E0= -.16061956E+04 EK= 0.54460E+02 SP= 0.78E+02 SK= 0.30E-01
Information: wavefunction orthogonal band 1210 0.8639
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160670009608E+04 -0.51323E+00 -0.12475E+00 2421 0.819E-01 0.607E-01
RMM: 2 -0.160698192032E+04 -0.28182E+00 -0.30323E-01 2879 0.300E-01 0.294E+00
RMM: 3 -0.160676085331E+04 0.22107E+00 -0.52427E-02 2585 0.130E-01 0.123E+00
RMM: 4 -0.160705626331E+04 -0.29541E+00 -0.44337E-02 2587 0.105E-01 0.249E+00
RMM: 5 -0.160682304679E+04 0.23322E+00 -0.24643E-02 2520 0.825E-02 0.194E+00
RMM: 6 -0.160673425479E+04 0.88792E-01 -0.11757E-02 2512 0.633E-02 0.433E-01
RMM: 7 -0.160674079074E+04 -0.65359E-02 -0.58774E-03 2528 0.426E-02 0.474E-01
RMM: 8 -0.160674171466E+04 -0.92392E-03 -0.52696E-03 2619 0.353E-02 0.465E-01
RMM: 9 -0.160673241267E+04 0.93020E-02 -0.29563E-03 2555 0.295E-02 0.235E-01
RMM: 10 -0.160673190842E+04 0.50425E-03 -0.13939E-03 2498 0.215E-02 0.180E-01
RMM: 11 -0.160673107555E+04 0.83287E-03 -0.58527E-04 2452 0.153E-02 0.108E-01
RMM: 12 -0.160673074703E+04 0.32852E-03 -0.20947E-04 2349 0.909E-03 0.602E-02
RMM: 13 -0.160673065720E+04 0.89835E-04 -0.67139E-05 2098 0.514E-03 0.336E-02
RMM: 14 -0.160673063523E+04 0.21965E-04 -0.26267E-05 1607 0.319E-03 0.207E-02
RMM: 15 -0.160673063229E+04 0.29414E-05 -0.10634E-05 1371 0.205E-03
2588 T= 1491. E= -.14735557E+04 F= -.16067306E+04 E0= -.16067404E+04 EK= 0.55301E+02 SP= 0.78E+02 SK= 0.34E-01
Information: wavefunction orthogonal band 1209 0.8946
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160745945218E+04 -0.72882E+00 -0.12823E+00 2421 0.840E-01 0.652E-01
RMM: 2 -0.160755994694E+04 -0.10049E+00 -0.29717E-01 2884 0.300E-01 0.139E+00
RMM: 3 -0.160767452553E+04 -0.11458E+00 -0.55146E-02 2644 0.129E-01 0.262E+00
RMM: 4 -0.160784498090E+04 -0.17046E+00 -0.55257E-02 2548 0.117E-01 0.258E+00
RMM: 5 -0.160770859941E+04 0.13638E+00 -0.36284E-02 2561 0.977E-02 0.323E+00
RMM: 6 -0.160749386240E+04 0.21474E+00 -0.18557E-02 2514 0.797E-02 0.459E-01
RMM: 7 -0.160749708494E+04 -0.32225E-02 -0.88025E-03 2562 0.499E-02 0.375E-01
RMM: 8 -0.160750318831E+04 -0.61034E-02 -0.52751E-03 2551 0.365E-02 0.525E-01
RMM: 9 -0.160749183987E+04 0.11348E-01 -0.30369E-03 2520 0.310E-02 0.289E-01
RMM: 10 -0.160749057195E+04 0.12679E-02 -0.16285E-03 2502 0.244E-02 0.245E-01
RMM: 11 -0.160749005618E+04 0.51577E-03 -0.81955E-04 2465 0.190E-02 0.150E-01
RMM: 12 -0.160748976434E+04 0.29184E-03 -0.30653E-04 2405 0.118E-02 0.650E-02
RMM: 13 -0.160748970608E+04 0.58263E-04 -0.11336E-04 2342 0.652E-03 0.392E-02
RMM: 14 -0.160748967314E+04 0.32938E-04 -0.44103E-05 1783 0.381E-03 0.319E-02
RMM: 15 -0.160748965043E+04 0.22708E-04 -0.17736E-05 1455 0.257E-03 0.199E-02
RMM: 16 -0.160748964698E+04 0.34573E-05 -0.84069E-06 1373 0.181E-03
2589 T= 1519. E= -.14735677E+04 F= -.16074896E+04 E0= -.16075009E+04 EK= 0.56358E+02 SP= 0.78E+02 SK= 0.33E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160834759644E+04 -0.85795E+00 -0.13145E+00 2421 0.846E-01 0.656E-01
RMM: 2 -0.160840701552E+04 -0.59419E-01 -0.32186E-01 2910 0.305E-01 0.943E-01
RMM: 3 -0.160879742577E+04 -0.39041E+00 -0.66040E-02 2573 0.141E-01 0.400E+00
RMM: 4 -0.160879522882E+04 0.21970E-02 -0.57016E-02 2571 0.121E-01 0.251E+00
RMM: 5 -0.160854517667E+04 0.25005E+00 -0.31887E-02 2537 0.951E-02 0.279E+00
RMM: 6 -0.160838316733E+04 0.16201E+00 -0.17920E-02 2529 0.763E-02 0.471E-01
RMM: 7 -0.160838233215E+04 0.83517E-03 -0.72466E-03 2548 0.482E-02 0.342E-01
RMM: 8 -0.160838189585E+04 0.43630E-03 -0.23074E-03 2430 0.299E-02 0.298E-01
RMM: 9 -0.160838359970E+04 -0.17038E-02 -0.15582E-03 2496 0.236E-02 0.282E-01
RMM: 10 -0.160838492096E+04 -0.13213E-02 -0.21748E-03 2704 0.218E-02 0.285E-01
RMM: 11 -0.160838046722E+04 0.44537E-02 -0.12043E-03 2581 0.194E-02 0.104E-01
RMM: 12 -0.160838030788E+04 0.15934E-03 -0.31942E-04 2407 0.119E-02 0.704E-02
RMM: 13 -0.160838024788E+04 0.59996E-04 -0.12296E-04 2356 0.666E-03 0.500E-02
RMM: 14 -0.160838019774E+04 0.50147E-04 -0.40212E-05 1743 0.390E-03 0.264E-02
RMM: 15 -0.160838018733E+04 0.10407E-04 -0.17442E-05 1450 0.253E-03 0.181E-02
RMM: 16 -0.160838018455E+04 0.27741E-05 -0.78398E-06 1368 0.173E-03
2590 T= 1551. E= -.14735930E+04 F= -.16083802E+04 E0= -.16083933E+04 EK= 0.57522E+02 SP= 0.77E+02 SK= 0.26E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160911666544E+04 -0.73648E+00 -0.13543E+00 2420 0.850E-01 0.645E-01
RMM: 2 -0.160918202960E+04 -0.65364E-01 -0.34795E-01 2907 0.312E-01 0.110E+00
RMM: 3 -0.160944333991E+04 -0.26131E+00 -0.61278E-02 2598 0.138E-01 0.317E+00
RMM: 4 -0.160933471991E+04 0.10862E+00 -0.35472E-02 2487 0.108E-01 0.305E+00
RMM: 5 -0.160921215574E+04 0.12256E+00 -0.18807E-02 2517 0.802E-02 0.102E+00
RMM: 6 -0.160915920102E+04 0.52955E-01 -0.67440E-03 2513 0.491E-02 0.406E-01
RMM: 7 -0.160915554953E+04 0.36515E-02 -0.41825E-03 2513 0.361E-02 0.387E-01
RMM: 8 -0.160915436270E+04 0.11868E-02 -0.18842E-03 2452 0.274E-02 0.287E-01
RMM: 9 -0.160915903670E+04 -0.46740E-02 -0.21442E-03 2641 0.218E-02 0.290E-01
RMM: 10 -0.160915467300E+04 0.43637E-02 -0.21925E-03 2696 0.226E-02 0.224E-01
RMM: 11 -0.160915313526E+04 0.15377E-02 -0.89571E-04 2504 0.184E-02 0.127E-01
RMM: 12 -0.160915286424E+04 0.27102E-03 -0.30913E-04 2404 0.114E-02 0.701E-02
RMM: 13 -0.160915279688E+04 0.67362E-04 -0.91917E-05 2277 0.630E-03 0.405E-02
RMM: 14 -0.160915276701E+04 0.29862E-04 -0.31090E-05 1659 0.339E-03 0.253E-02
RMM: 15 -0.160915276070E+04 0.63153E-05 -0.13191E-05 1390 0.221E-03
2591 T= 1578. E= -.14736187E+04 F= -.16091528E+04 E0= -.16091658E+04 EK= 0.58524E+02 SP= 0.77E+02 SK= 0.16E-01
Information: wavefunction orthogonal band 1203 0.8967
Information: wavefunction orthogonal band 1210 0.8812
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160945729939E+04 -0.30453E+00 -0.14143E+00 2420 0.875E-01 0.654E-01
RMM: 2 -0.160956954110E+04 -0.11224E+00 -0.35449E-01 2911 0.320E-01 0.153E+00
RMM: 3 -0.160964095071E+04 -0.71410E-01 -0.58739E-02 2630 0.135E-01 0.230E+00
RMM: 4 -0.161003305747E+04 -0.39211E+00 -0.54720E-02 2558 0.115E-01 0.360E+00
RMM: 5 -0.160953931587E+04 0.49374E+00 -0.28929E-02 2524 0.939E-02 0.123E+00
RMM: 6 -0.160949869763E+04 0.40618E-01 -0.10781E-02 2520 0.599E-02 0.447E-01
RMM: 7 -0.160949945945E+04 -0.76182E-03 -0.59377E-03 2581 0.399E-02 0.368E-01
RMM: 8 -0.160950451854E+04 -0.50591E-02 -0.40599E-03 2574 0.321E-02 0.443E-01
RMM: 9 -0.160949561255E+04 0.89060E-02 -0.20432E-03 2516 0.243E-02 0.250E-01
RMM: 10 -0.160949432336E+04 0.12892E-02 -0.12196E-03 2495 0.219E-02 0.173E-01
RMM: 11 -0.160949420576E+04 0.11760E-03 -0.62084E-04 2463 0.166E-02 0.123E-01
RMM: 12 -0.160949399564E+04 0.21012E-03 -0.27407E-04 2398 0.108E-02 0.778E-02
RMM: 13 -0.160949388315E+04 0.11249E-03 -0.89649E-05 2282 0.641E-03 0.324E-02
RMM: 14 -0.160949387594E+04 0.72088E-05 -0.34975E-05 1671 0.338E-03
2592 T= 1591. E= -.14736286E+04 F= -.16094939E+04 E0= -.16095036E+04 EK= 0.59040E+02 SP= 0.77E+02 SK= 0.64E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160931174034E+04 0.18214E+00 -0.15507E+00 2420 0.910E-01 0.666E-01
RMM: 2 -0.160955999319E+04 -0.24825E+00 -0.38151E-01 2881 0.337E-01 0.244E+00
RMM: 3 -0.160941760524E+04 0.14239E+00 -0.66026E-02 2605 0.144E-01 0.167E+00
RMM: 4 -0.161002187031E+04 -0.60427E+00 -0.70858E-02 2535 0.133E-01 0.477E+00
RMM: 5 -0.160943736996E+04 0.58450E+00 -0.41831E-02 2540 0.110E-01 0.126E+00
RMM: 6 -0.160935311298E+04 0.84257E-01 -0.12240E-02 2471 0.690E-02 0.438E-01
RMM: 7 -0.160935558343E+04 -0.24704E-02 -0.72570E-03 2575 0.442E-02 0.439E-01
RMM: 8 -0.160936628639E+04 -0.10703E-01 -0.47155E-03 2551 0.352E-02 0.526E-01
RMM: 9 -0.160935260575E+04 0.13681E-01 -0.26011E-03 2527 0.279E-02 0.280E-01
RMM: 10 -0.160935113686E+04 0.14689E-02 -0.13663E-03 2482 0.233E-02 0.205E-01
RMM: 11 -0.160935065419E+04 0.48266E-03 -0.71734E-04 2466 0.171E-02 0.119E-01
RMM: 12 -0.160935041784E+04 0.23636E-03 -0.28272E-04 2425 0.111E-02 0.684E-02
RMM: 13 -0.160935029268E+04 0.12515E-03 -0.10344E-04 2302 0.634E-03 0.361E-02
RMM: 14 -0.160935026949E+04 0.23190E-04 -0.39611E-05 1722 0.375E-03 0.259E-02
RMM: 15 -0.160935026209E+04 0.74053E-05 -0.17773E-05 1447 0.257E-03
2593 T= 1591. E= -.14735949E+04 F= -.16093503E+04 E0= -.16093546E+04 EK= 0.59026E+02 SP= 0.77E+02 SK= 0.88E-03
Information: wavefunction orthogonal band 1205 0.8987
Information: wavefunction orthogonal band 1207 0.8789
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160916109590E+04 0.18917E+00 -0.16252E+00 2420 0.935E-01 0.678E-01
RMM: 2 -0.160947839362E+04 -0.31730E+00 -0.38313E-01 2864 0.344E-01 0.304E+00
RMM: 3 -0.160924136977E+04 0.23702E+00 -0.68838E-02 2610 0.149E-01 0.141E+00
RMM: 4 -0.160927979373E+04 -0.38424E-01 -0.34579E-02 2556 0.104E-01 0.134E+00
RMM: 5 -0.160923558284E+04 0.44211E-01 -0.14421E-02 2453 0.705E-02 0.113E+00
RMM: 6 -0.160921399932E+04 0.21584E-01 -0.71346E-03 2586 0.428E-02 0.630E-01
RMM: 7 -0.160920205918E+04 0.11940E-01 -0.40657E-03 2504 0.378E-02 0.400E-01
RMM: 8 -0.160920716120E+04 -0.51020E-02 -0.34289E-03 2570 0.331E-02 0.449E-01
RMM: 9 -0.160920396091E+04 0.32003E-02 -0.24692E-03 2579 0.254E-02 0.340E-01
RMM: 10 -0.160920008980E+04 0.38711E-02 -0.15396E-03 2528 0.242E-02 0.198E-01
RMM: 11 -0.160919957954E+04 0.51026E-03 -0.62354E-04 2456 0.160E-02 0.966E-02
RMM: 12 -0.160919933630E+04 0.24324E-03 -0.21670E-04 2341 0.931E-03 0.582E-02
RMM: 13 -0.160919924114E+04 0.95166E-04 -0.68373E-05 2093 0.527E-03 0.291E-02
RMM: 14 -0.160919923224E+04 0.88961E-05 -0.31484E-05 1649 0.306E-03
2594 T= 1588. E= -.14735627E+04 F= -.16091992E+04 E0= -.16091969E+04 EK= 0.58916E+02 SP= 0.77E+02 SK= 0.39E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160947984167E+04 -0.28060E+00 -0.15113E+00 2420 0.901E-01 0.632E-01
RMM: 2 -0.160969642629E+04 -0.21658E+00 -0.39146E-01 2902 0.331E-01 0.247E+00
RMM: 3 -0.160958985788E+04 0.10657E+00 -0.63400E-02 2597 0.143E-01 0.179E+00
RMM: 4 -0.161024587868E+04 -0.65602E+00 -0.65336E-02 2571 0.123E-01 0.419E+00
RMM: 5 -0.160958426243E+04 0.66162E+00 -0.36519E-02 2527 0.104E-01 0.122E+00
RMM: 6 -0.160952594377E+04 0.58319E-01 -0.14049E-02 2514 0.677E-02 0.552E-01
RMM: 7 -0.160952728190E+04 -0.13381E-02 -0.61711E-03 2529 0.440E-02 0.488E-01
RMM: 8 -0.160953254334E+04 -0.52614E-02 -0.49840E-03 2585 0.344E-02 0.618E-01
RMM: 9 -0.160952018290E+04 0.12360E-01 -0.26380E-03 2512 0.299E-02 0.240E-01
RMM: 10 -0.160951994443E+04 0.23847E-03 -0.14964E-03 2518 0.235E-02 0.195E-01
RMM: 11 -0.160951982150E+04 0.12293E-03 -0.82828E-04 2478 0.183E-02 0.140E-01
RMM: 12 -0.160951945858E+04 0.36292E-03 -0.39866E-04 2460 0.125E-02 0.755E-02
RMM: 13 -0.160951926521E+04 0.19337E-03 -0.12034E-04 2304 0.722E-03 0.555E-02
RMM: 14 -0.160951920814E+04 0.57078E-04 -0.43533E-05 1770 0.398E-03 0.310E-02
RMM: 15 -0.160951919761E+04 0.10531E-04 -0.17728E-05 1435 0.262E-03 0.219E-02
RMM: 16 -0.160951919121E+04 0.63971E-05 -0.94773E-06 1373 0.194E-03
2595 T= 1594. E= -.14735731E+04 F= -.16095192E+04 E0= -.16095106E+04 EK= 0.59147E+02 SP= 0.77E+02 SK= 0.49E-02
Information: wavefunction orthogonal band 1209 0.8951
Information: wavefunction orthogonal band 1210 0.8446
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161009766206E+04 -0.57846E+00 -0.13241E+00 2420 0.835E-01 0.643E-01
RMM: 2 -0.161017726065E+04 -0.79599E-01 -0.35018E-01 2932 0.309E-01 0.116E+00
RMM: 3 -0.161036332876E+04 -0.18607E+00 -0.58748E-02 2600 0.135E-01 0.274E+00
RMM: 4 -0.161089060652E+04 -0.52728E+00 -0.58146E-02 2539 0.121E-01 0.463E+00
RMM: 5 -0.161016827677E+04 0.72233E+00 -0.31601E-02 2517 0.101E-01 0.115E+00
RMM: 6 -0.161014420394E+04 0.24073E-01 -0.13046E-02 2517 0.657E-02 0.633E-01
RMM: 7 -0.161013675819E+04 0.74457E-02 -0.53275E-03 2509 0.421E-02 0.338E-01
RMM: 8 -0.161013859854E+04 -0.18403E-02 -0.29588E-03 2525 0.301E-02 0.319E-01
RMM: 9 -0.161013888690E+04 -0.28836E-03 -0.22463E-03 2569 0.236E-02 0.345E-01
RMM: 10 -0.161013451064E+04 0.43763E-02 -0.13338E-03 2522 0.209E-02 0.183E-01
RMM: 11 -0.161013403951E+04 0.47113E-03 -0.67080E-04 2475 0.170E-02 0.112E-01
RMM: 12 -0.161013391048E+04 0.12903E-03 -0.30100E-04 2419 0.116E-02 0.761E-02
RMM: 13 -0.161013379099E+04 0.11950E-03 -0.96188E-05 2295 0.656E-03 0.391E-02
RMM: 14 -0.161013377048E+04 0.20511E-04 -0.34215E-05 1661 0.358E-03 0.215E-02
RMM: 15 -0.161013376963E+04 0.84691E-06 -0.17148E-05 1432 0.243E-03
2596 T= 1605. E= -.14736161E+04 F= -.16101338E+04 E0= -.16101222E+04 EK= 0.59549E+02 SP= 0.77E+02 SK= 0.16E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161037149962E+04 -0.23773E+00 -0.13879E+00 2420 0.866E-01 0.691E-01
RMM: 2 -0.161041675147E+04 -0.45252E-01 -0.32920E-01 2907 0.315E-01 0.851E-01
RMM: 3 -0.161100764369E+04 -0.59089E+00 -0.75287E-02 2591 0.150E-01 0.469E+00
RMM: 4 -0.161053016763E+04 0.47748E+00 -0.38646E-02 2503 0.110E-01 0.144E+00
RMM: 5 -0.161048549947E+04 0.44668E-01 -0.16626E-02 2535 0.734E-02 0.164E+00
RMM: 6 -0.161041796454E+04 0.67535E-01 -0.11768E-02 2534 0.582E-02 0.694E-01
RMM: 7 -0.161041001672E+04 0.79478E-02 -0.55606E-03 2500 0.433E-02 0.431E-01
RMM: 8 -0.161042255075E+04 -0.12534E-01 -0.49484E-03 2598 0.348E-02 0.629E-01
RMM: 9 -0.161040571487E+04 0.16836E-01 -0.23924E-03 2525 0.273E-02 0.216E-01
RMM: 10 -0.161040562696E+04 0.87912E-04 -0.13894E-03 2527 0.223E-02 0.187E-01
RMM: 11 -0.161040578766E+04 -0.16071E-03 -0.86991E-04 2510 0.180E-02 0.153E-01
RMM: 12 -0.161040519236E+04 0.59530E-03 -0.44404E-04 2474 0.129E-02 0.817E-02
RMM: 13 -0.161040498169E+04 0.21067E-03 -0.11856E-04 2292 0.725E-03 0.402E-02
RMM: 14 -0.161040495417E+04 0.27517E-04 -0.42446E-05 1752 0.389E-03 0.227E-02
RMM: 15 -0.161040494983E+04 0.43402E-05 -0.15728E-05 1416 0.242E-03
2597 T= 1604. E= -.14736397E+04 F= -.16104049E+04 E0= -.16103937E+04 EK= 0.59523E+02 SP= 0.77E+02 SK= 0.34E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161001901986E+04 0.38593E+00 -0.15721E+00 2421 0.919E-01 0.689E-01
RMM: 2 -0.161006567560E+04 -0.46656E-01 -0.35655E-01 2874 0.334E-01 0.649E-01
RMM: 3 -0.161078617530E+04 -0.72050E+00 -0.94438E-02 2615 0.160E-01 0.487E+00
RMM: 4 -0.161031671981E+04 0.46946E+00 -0.55930E-02 2478 0.133E-01 0.260E+00
RMM: 5 -0.161041448925E+04 -0.97769E-01 -0.40200E-02 2544 0.105E-01 0.367E+00
RMM: 6 -0.161005942433E+04 0.35506E+00 -0.20504E-02 2517 0.809E-02 0.493E-01
RMM: 7 -0.161007018499E+04 -0.10761E-01 -0.11424E-02 2571 0.573E-02 0.512E-01
RMM: 8 -0.161006896737E+04 0.12176E-02 -0.60374E-03 2519 0.404E-02 0.568E-01
RMM: 9 -0.161005668023E+04 0.12287E-01 -0.23210E-03 2460 0.297E-02 0.202E-01
RMM: 10 -0.161005648370E+04 0.19654E-03 -0.13165E-03 2466 0.227E-02 0.179E-01
RMM: 11 -0.161005630996E+04 0.17374E-03 -0.68323E-04 2439 0.176E-02 0.136E-01
RMM: 12 -0.161005610945E+04 0.20051E-03 -0.29346E-04 2398 0.113E-02 0.887E-02
RMM: 13 -0.161005598370E+04 0.12575E-03 -0.10993E-04 2305 0.659E-03 0.409E-02
RMM: 14 -0.161005598285E+04 0.85226E-06 -0.48807E-05 1805 0.374E-03
2598 T= 1586. E= -.14736149E+04 F= -.16100560E+04 E0= -.16100450E+04 EK= 0.58825E+02 SP= 0.78E+02 SK= 0.56E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160939889682E+04 0.65709E+00 -0.15765E+00 2421 0.902E-01 0.637E-01
RMM: 2 -0.160965489812E+04 -0.25600E+00 -0.39722E-01 2878 0.339E-01 0.256E+00
RMM: 3 -0.160949108830E+04 0.16381E+00 -0.65279E-02 2630 0.143E-01 0.163E+00
RMM: 4 -0.160986576345E+04 -0.37468E+00 -0.59599E-02 2587 0.119E-01 0.269E+00
RMM: 5 -0.160960893661E+04 0.25683E+00 -0.37874E-02 2551 0.993E-02 0.247E+00
RMM: 6 -0.160944707826E+04 0.16186E+00 -0.17117E-02 2507 0.770E-02 0.451E-01
RMM: 7 -0.160945492787E+04 -0.78496E-02 -0.85754E-03 2585 0.454E-02 0.608E-01
RMM: 8 -0.160944420265E+04 0.10725E-01 -0.44081E-03 2502 0.379E-02 0.397E-01
RMM: 9 -0.160944207608E+04 0.21266E-02 -0.28948E-03 2542 0.307E-02 0.260E-01
RMM: 10 -0.160944079925E+04 0.12768E-02 -0.13553E-03 2465 0.238E-02 0.170E-01
RMM: 11 -0.160944044276E+04 0.35649E-03 -0.56335E-04 2420 0.160E-02 0.109E-01
RMM: 12 -0.160944030484E+04 0.13792E-03 -0.20452E-04 2327 0.983E-03 0.658E-02
RMM: 13 -0.160944022605E+04 0.78794E-04 -0.83422E-05 2188 0.528E-03 0.385E-02
RMM: 14 -0.160944021819E+04 0.78572E-05 -0.30549E-05 1648 0.339E-03
2599 T= 1558. E= -.14735770E+04 F= -.16094402E+04 E0= -.16094299E+04 EK= 0.57797E+02 SP= 0.78E+02 SK= 0.76E-01
Information: wavefunction orthogonal band 1209 0.8968
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160902257750E+04 0.41765E+00 -0.14618E+00 2420 0.848E-01 0.586E-01
RMM: 2 -0.160928304734E+04 -0.26047E+00 -0.41637E-01 2914 0.328E-01 0.278E+00
RMM: 3 -0.160911210011E+04 0.17095E+00 -0.62900E-02 2573 0.142E-01 0.147E+00
RMM: 4 -0.160951323023E+04 -0.40113E+00 -0.55448E-02 2635 0.111E-01 0.256E+00
RMM: 5 -0.160916842582E+04 0.34480E+00 -0.31224E-02 2538 0.917E-02 0.224E+00
RMM: 6 -0.160906830505E+04 0.10012E+00 -0.15290E-02 2517 0.711E-02 0.440E-01
RMM: 7 -0.160907265006E+04 -0.43450E-02 -0.62482E-03 2559 0.438E-02 0.444E-01
RMM: 8 -0.160907651886E+04 -0.38688E-02 -0.47086E-03 2568 0.348E-02 0.488E-01
RMM: 9 -0.160906712873E+04 0.93901E-02 -0.24516E-03 2519 0.282E-02 0.205E-01
RMM: 10 -0.160906764566E+04 -0.51692E-03 -0.12696E-03 2506 0.201E-02 0.199E-01
RMM: 11 -0.160906643742E+04 0.12082E-02 -0.69563E-04 2484 0.157E-02 0.124E-01
RMM: 12 -0.160906604785E+04 0.38957E-03 -0.22061E-04 2333 0.991E-03 0.575E-02
RMM: 13 -0.160906600053E+04 0.47323E-04 -0.71845E-05 2098 0.548E-03 0.307E-02
RMM: 14 -0.160906598689E+04 0.13641E-04 -0.29633E-05 1631 0.308E-03 0.211E-02
RMM: 15 -0.160906598237E+04 0.45170E-05 -0.11194E-05 1376 0.203E-03
2600 T= 1535. E= -.14735663E+04 F= -.16090660E+04 E0= -.16090586E+04 EK= 0.56936E+02 SP= 0.78E+02 SK= 0.91E-01
Information: wavefunction orthogonal band 1210 0.8837
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160906459621E+04 0.13907E-02 -0.14268E+00 2424 0.835E-01 0.586E-01
RMM: 2 -0.160915750518E+04 -0.92909E-01 -0.41408E-01 2944 0.320E-01 0.133E+00
RMM: 3 -0.160922815391E+04 -0.70649E-01 -0.57161E-02 2624 0.134E-01 0.226E+00
RMM: 4 -0.160968270640E+04 -0.45455E+00 -0.52017E-02 2537 0.118E-01 0.391E+00
RMM: 5 -0.160915829267E+04 0.52441E+00 -0.27998E-02 2514 0.935E-02 0.947E-01
RMM: 6 -0.160911468757E+04 0.43605E-01 -0.10856E-02 2515 0.609E-02 0.425E-01
RMM: 7 -0.160911348311E+04 0.12045E-02 -0.54528E-03 2536 0.401E-02 0.395E-01
RMM: 8 -0.160912377424E+04 -0.10291E-01 -0.45784E-03 2598 0.328E-02 0.653E-01
RMM: 9 -0.160910920876E+04 0.14565E-01 -0.20476E-03 2494 0.271E-02 0.251E-01
RMM: 10 -0.160910854272E+04 0.66604E-03 -0.14177E-03 2540 0.224E-02 0.174E-01
RMM: 11 -0.160910830874E+04 0.23398E-03 -0.63491E-04 2457 0.164E-02 0.110E-01
RMM: 12 -0.160910803146E+04 0.27728E-03 -0.23244E-04 2364 0.102E-02 0.545E-02
RMM: 13 -0.160910797005E+04 0.61415E-04 -0.65324E-05 2084 0.541E-03 0.249E-02
RMM: 14 -0.160910796673E+04 0.33231E-05 -0.25992E-05 1601 0.290E-03
2601 T= 1521. E= -.14735809E+04 F= -.16091080E+04 E0= -.16091059E+04 EK= 0.56440E+02 SP= 0.79E+02 SK= 0.10E+00
Information: wavefunction orthogonal band 1206 0.8785
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160934091853E+04 -0.23295E+00 -0.13890E+00 2421 0.839E-01 0.621E-01
RMM: 2 -0.160955296854E+04 -0.21205E+00 -0.41026E-01 2925 0.319E-01 0.249E+00
RMM: 3 -0.160943435004E+04 0.11862E+00 -0.57558E-02 2586 0.137E-01 0.152E+00
RMM: 4 -0.160964321514E+04 -0.20887E+00 -0.51412E-02 2636 0.107E-01 0.184E+00
RMM: 5 -0.160957027600E+04 0.72939E-01 -0.28210E-02 2537 0.845E-02 0.281E+00
RMM: 6 -0.160938677452E+04 0.18350E+00 -0.15875E-02 2531 0.713E-02 0.494E-01
RMM: 7 -0.160938758546E+04 -0.81093E-03 -0.89180E-03 2582 0.493E-02 0.410E-01
RMM: 8 -0.160939513921E+04 -0.75538E-02 -0.50893E-03 2564 0.357E-02 0.506E-01
RMM: 9 -0.160938450934E+04 0.10630E-01 -0.28966E-03 2523 0.291E-02 0.253E-01
RMM: 10 -0.160938273407E+04 0.17753E-02 -0.13937E-03 2468 0.234E-02 0.175E-01
RMM: 11 -0.160938240203E+04 0.33204E-03 -0.62105E-04 2448 0.161E-02 0.119E-01
RMM: 12 -0.160938214657E+04 0.25546E-03 -0.21829E-04 2341 0.988E-03 0.629E-02
RMM: 13 -0.160938205752E+04 0.89053E-04 -0.90773E-05 2297 0.571E-03 0.303E-02
RMM: 14 -0.160938204828E+04 0.92412E-05 -0.31361E-05 1645 0.333E-03
2602 T= 1513. E= -.14736108E+04 F= -.16093820E+04 E0= -.16093868E+04 EK= 0.56143E+02 SP= 0.80E+02 SK= 0.11E+00
Information: wavefunction orthogonal band 1207 0.8892
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160951647051E+04 -0.13441E+00 -0.14015E+00 2421 0.841E-01 0.658E-01
RMM: 2 -0.160997650892E+04 -0.46004E+00 -0.42112E-01 2890 0.326E-01 0.384E+00
RMM: 3 -0.160959315879E+04 0.38335E+00 -0.70880E-02 2531 0.153E-01 0.131E+00
RMM: 4 -0.161024003158E+04 -0.64687E+00 -0.74979E-02 2609 0.127E-01 0.355E+00
RMM: 5 -0.160969046289E+04 0.54957E+00 -0.43170E-02 2555 0.109E-01 0.233E+00
RMM: 6 -0.160956227998E+04 0.12818E+00 -0.19284E-02 2502 0.817E-02 0.526E-01
RMM: 7 -0.160956299247E+04 -0.71249E-03 -0.81474E-03 2553 0.492E-02 0.472E-01
RMM: 8 -0.160957208110E+04 -0.90886E-02 -0.61106E-03 2590 0.374E-02 0.460E-01
RMM: 9 -0.160955910522E+04 0.12976E-01 -0.30771E-03 2536 0.286E-02 0.205E-01
RMM: 10 -0.160955783746E+04 0.12678E-02 -0.13560E-03 2469 0.229E-02 0.173E-01
RMM: 11 -0.160955773513E+04 0.10232E-03 -0.63598E-04 2439 0.166E-02 0.129E-01
RMM: 12 -0.160955739520E+04 0.33993E-03 -0.26385E-04 2359 0.105E-02 0.642E-02
RMM: 13 -0.160955730631E+04 0.88894E-04 -0.95043E-05 2272 0.583E-03 0.329E-02
RMM: 14 -0.160955728136E+04 0.24946E-04 -0.39288E-05 1709 0.346E-03 0.245E-02
RMM: 15 -0.160955727161E+04 0.97551E-05 -0.15213E-05 1411 0.240E-03
2603 T= 1503. E= -.14736251E+04 F= -.16095573E+04 E0= -.16095689E+04 EK= 0.55755E+02 SP= 0.80E+02 SK= 0.11E+00
Information: wavefunction orthogonal band 1208 0.8971
Information: wavefunction orthogonal band 1210 0.8784
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160937649038E+04 0.18079E+00 -0.14044E+00 2420 0.854E-01 0.662E-01
RMM: 2 -0.160974106514E+04 -0.36457E+00 -0.39164E-01 2891 0.325E-01 0.332E+00
RMM: 3 -0.160944935138E+04 0.29171E+00 -0.65738E-02 2568 0.146E-01 0.130E+00
RMM: 4 -0.161010478996E+04 -0.65544E+00 -0.76598E-02 2617 0.127E-01 0.370E+00
RMM: 5 -0.160954900923E+04 0.55578E+00 -0.42275E-02 2556 0.108E-01 0.211E+00
RMM: 6 -0.160942088621E+04 0.12812E+00 -0.18446E-02 2503 0.795E-02 0.517E-01
RMM: 7 -0.160942556553E+04 -0.46793E-02 -0.92288E-03 2598 0.487E-02 0.444E-01
RMM: 8 -0.160942131684E+04 0.42487E-02 -0.46879E-03 2510 0.363E-02 0.497E-01
RMM: 9 -0.160941590063E+04 0.54162E-02 -0.19628E-03 2444 0.285E-02 0.198E-01
RMM: 10 -0.160941587076E+04 0.29866E-04 -0.11488E-03 2481 0.211E-02 0.198E-01
RMM: 11 -0.160941534016E+04 0.53061E-03 -0.59340E-04 2454 0.162E-02 0.115E-01
RMM: 12 -0.160941518250E+04 0.15766E-03 -0.23550E-04 2334 0.102E-02 0.605E-02
RMM: 13 -0.160941511976E+04 0.62739E-04 -0.87849E-05 2226 0.568E-03 0.289E-02
RMM: 14 -0.160941511543E+04 0.43293E-05 -0.34261E-05 1670 0.320E-03
2604 T= 1485. E= -.14736184E+04 F= -.16094151E+04 E0= -.16094313E+04 EK= 0.55073E+02 SP= 0.81E+02 SK= 0.11E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160894252248E+04 0.47260E+00 -0.14680E+00 2420 0.880E-01 0.641E-01
RMM: 2 -0.160900558655E+04 -0.63064E-01 -0.36879E-01 2903 0.325E-01 0.883E-01
RMM: 3 -0.160933056658E+04 -0.32498E+00 -0.72475E-02 2586 0.148E-01 0.338E+00
RMM: 4 -0.160942801452E+04 -0.97448E-01 -0.50193E-02 2552 0.117E-01 0.339E+00
RMM: 5 -0.160902272361E+04 0.40529E+00 -0.20540E-02 2483 0.838E-02 0.155E+00
RMM: 6 -0.160899273366E+04 0.29990E-01 -0.14437E-02 2544 0.673E-02 0.521E-01
RMM: 7 -0.160898837132E+04 0.43623E-02 -0.67742E-03 2572 0.421E-02 0.444E-01
RMM: 8 -0.160899607626E+04 -0.77049E-02 -0.47637E-03 2554 0.348E-02 0.556E-01
RMM: 9 -0.160898256961E+04 0.13507E-01 -0.23640E-03 2503 0.281E-02 0.252E-01
RMM: 10 -0.160898235916E+04 0.21045E-03 -0.12330E-03 2478 0.219E-02 0.219E-01
RMM: 11 -0.160898180042E+04 0.55874E-03 -0.82349E-04 2492 0.186E-02 0.149E-01
RMM: 12 -0.160898152410E+04 0.27633E-03 -0.35258E-04 2437 0.126E-02 0.828E-02
RMM: 13 -0.160898142503E+04 0.99064E-04 -0.10985E-04 2300 0.702E-03 0.414E-02
RMM: 14 -0.160898139932E+04 0.25711E-04 -0.43439E-05 1737 0.387E-03 0.262E-02
RMM: 15 -0.160898139345E+04 0.58714E-05 -0.16346E-05 1425 0.252E-03
2605 T= 1459. E= -.14736002E+04 F= -.16089814E+04 E0= -.16089984E+04 EK= 0.54132E+02 SP= 0.81E+02 SK= 0.97E-01
Information: wavefunction orthogonal band 1204 0.8788
Information: wavefunction orthogonal band 1206 0.8923
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160844381773E+04 0.53758E+00 -0.14414E+00 2420 0.879E-01 0.602E-01
RMM: 2 -0.160850192456E+04 -0.58107E-01 -0.34571E-01 2898 0.320E-01 0.100E+00
RMM: 3 -0.160879579425E+04 -0.29387E+00 -0.65280E-02 2619 0.141E-01 0.353E+00
RMM: 4 -0.160859740314E+04 0.19839E+00 -0.40266E-02 2502 0.112E-01 0.200E+00
RMM: 5 -0.160854887212E+04 0.48531E-01 -0.16173E-02 2470 0.782E-02 0.137E+00
RMM: 6 -0.160848326495E+04 0.65607E-01 -0.57305E-03 2528 0.421E-02 0.543E-01
RMM: 7 -0.160848215186E+04 0.11131E-02 -0.38491E-03 2510 0.370E-02 0.346E-01
RMM: 8 -0.160848746878E+04 -0.53169E-02 -0.25185E-03 2551 0.274E-02 0.368E-01
RMM: 9 -0.160848361596E+04 0.38528E-02 -0.22693E-03 2612 0.237E-02 0.299E-01
RMM: 10 -0.160848184839E+04 0.17676E-02 -0.18072E-03 2621 0.229E-02 0.221E-01
RMM: 11 -0.160848101525E+04 0.83314E-03 -0.96561E-04 2529 0.184E-02 0.161E-01
RMM: 12 -0.160848033064E+04 0.68461E-03 -0.33620E-04 2429 0.119E-02 0.775E-02
RMM: 13 -0.160848022246E+04 0.10817E-03 -0.91069E-05 2277 0.640E-03 0.341E-02
RMM: 14 -0.160848021013E+04 0.12331E-04 -0.33197E-05 1661 0.338E-03 0.256E-02
RMM: 15 -0.160848020700E+04 0.31329E-05 -0.16626E-05 1419 0.246E-03
2606 T= 1433. E= -.14735830E+04 F= -.16084802E+04 E0= -.16084961E+04 EK= 0.53168E+02 SP= 0.82E+02 SK= 0.79E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160813496162E+04 0.34525E+00 -0.13885E+00 2422 0.862E-01 0.610E-01
RMM: 2 -0.160828269170E+04 -0.14773E+00 -0.34265E-01 2888 0.315E-01 0.209E+00
RMM: 3 -0.160823811689E+04 0.44575E-01 -0.56476E-02 2630 0.134E-01 0.170E+00
RMM: 4 -0.160834046794E+04 -0.10235E+00 -0.39645E-02 2644 0.975E-02 0.142E+00
RMM: 5 -0.160827016891E+04 0.70299E-01 -0.17292E-02 2494 0.695E-02 0.210E+00
RMM: 6 -0.160817726569E+04 0.92903E-01 -0.10323E-02 2527 0.573E-02 0.666E-01
RMM: 7 -0.160817368613E+04 0.35796E-02 -0.69594E-03 2584 0.441E-02 0.365E-01
RMM: 8 -0.160818038134E+04 -0.66952E-02 -0.38978E-03 2560 0.326E-02 0.454E-01
RMM: 9 -0.160817445675E+04 0.59246E-02 -0.30745E-03 2592 0.283E-02 0.326E-01
RMM: 10 -0.160817059212E+04 0.38646E-02 -0.18248E-03 2536 0.247E-02 0.197E-01
RMM: 11 -0.160817004248E+04 0.54964E-03 -0.81458E-04 2477 0.184E-02 0.125E-01
RMM: 12 -0.160816983864E+04 0.20384E-03 -0.28316E-04 2397 0.113E-02 0.714E-02
RMM: 13 -0.160816972870E+04 0.10994E-03 -0.86999E-05 2285 0.625E-03 0.371E-02
RMM: 14 -0.160816971255E+04 0.16150E-04 -0.32688E-05 1668 0.343E-03 0.224E-02
RMM: 15 -0.160816970402E+04 0.85322E-05 -0.14427E-05 1394 0.232E-03
2607 T= 1414. E= -.14735666E+04 F= -.16081697E+04 E0= -.16081851E+04 EK= 0.52460E+02 SP= 0.82E+02 SK= 0.57E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160822785979E+04 -0.58147E-01 -0.13790E+00 2422 0.860E-01 0.610E-01
RMM: 2 -0.160847591044E+04 -0.24805E+00 -0.35891E-01 2886 0.316E-01 0.276E+00
RMM: 3 -0.160831135908E+04 0.16455E+00 -0.61122E-02 2588 0.140E-01 0.139E+00
RMM: 4 -0.160887064085E+04 -0.55928E+00 -0.59776E-02 2608 0.113E-01 0.364E+00
RMM: 5 -0.160832928741E+04 0.54135E+00 -0.33737E-02 2540 0.982E-02 0.163E+00
RMM: 6 -0.160827283046E+04 0.56457E-01 -0.14280E-02 2514 0.687E-02 0.638E-01
RMM: 7 -0.160827039511E+04 0.24353E-02 -0.71136E-03 2583 0.439E-02 0.382E-01
RMM: 8 -0.160827706736E+04 -0.66722E-02 -0.53811E-03 2578 0.364E-02 0.577E-01
RMM: 9 -0.160826382512E+04 0.13242E-01 -0.27317E-03 2511 0.302E-02 0.248E-01
RMM: 10 -0.160826337051E+04 0.45461E-03 -0.13029E-03 2470 0.229E-02 0.178E-01
RMM: 11 -0.160826320803E+04 0.16248E-03 -0.64738E-04 2454 0.169E-02 0.109E-01
RMM: 12 -0.160826302209E+04 0.18594E-03 -0.25046E-04 2387 0.107E-02 0.675E-02
RMM: 13 -0.160826296758E+04 0.54515E-04 -0.99111E-05 2318 0.616E-03 0.440E-02
RMM: 14 -0.160826293359E+04 0.33988E-04 -0.38057E-05 1710 0.367E-03 0.233E-02
RMM: 15 -0.160826292871E+04 0.48781E-05 -0.17695E-05 1460 0.242E-03
2608 T= 1408. E= -.14735579E+04 F= -.16082629E+04 E0= -.16082768E+04 EK= 0.52225E+02 SP= 0.82E+02 SK= 0.36E-01
Information: wavefunction orthogonal band 1208 0.8955
Information: wavefunction orthogonal band 1210 0.8729
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160882750250E+04 -0.56457E+00 -0.13706E+00 2423 0.858E-01 0.620E-01
RMM: 2 -0.160901769164E+04 -0.19019E+00 -0.35028E-01 2892 0.313E-01 0.226E+00
RMM: 3 -0.160892879825E+04 0.88893E-01 -0.60226E-02 2576 0.140E-01 0.157E+00
RMM: 4 -0.160969935502E+04 -0.77056E+00 -0.63370E-02 2567 0.121E-01 0.533E+00
RMM: 5 -0.160888549521E+04 0.81386E+00 -0.35613E-02 2524 0.107E-01 0.865E-01
RMM: 6 -0.160887909377E+04 0.64014E-02 -0.13538E-02 2575 0.660E-02 0.647E-01
RMM: 7 -0.160887285488E+04 0.62389E-02 -0.57042E-03 2496 0.425E-02 0.461E-01
RMM: 8 -0.160887664926E+04 -0.37944E-02 -0.53239E-03 2592 0.363E-02 0.590E-01
RMM: 9 -0.160886306550E+04 0.13584E-01 -0.25311E-03 2502 0.295E-02 0.248E-01
RMM: 10 -0.160886282577E+04 0.23973E-03 -0.12663E-03 2486 0.220E-02 0.180E-01
RMM: 11 -0.160886279573E+04 0.30040E-04 -0.63389E-04 2450 0.166E-02 0.121E-01
RMM: 12 -0.160886253981E+04 0.25593E-03 -0.29107E-04 2420 0.113E-02 0.700E-02
RMM: 13 -0.160886246365E+04 0.76152E-04 -0.10266E-04 2291 0.658E-03 0.501E-02
RMM: 14 -0.160886241935E+04 0.44303E-04 -0.44791E-05 1765 0.384E-03 0.260E-02
RMM: 15 -0.160886241300E+04 0.63496E-05 -0.15737E-05 1415 0.238E-03
2609 T= 1417. E= -.14735602E+04 F= -.16088624E+04 E0= -.16088701E+04 EK= 0.52565E+02 SP= 0.83E+02 SK= 0.20E-01
Information: wavefunction orthogonal band 1206 0.8953
Information: wavefunction orthogonal band 1209 0.8983
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160988392744E+04 -0.10215E+01 -0.13074E+00 2422 0.835E-01 0.607E-01
RMM: 2 -0.160993128028E+04 -0.47353E-01 -0.32348E-01 2902 0.303E-01 0.742E-01
RMM: 3 -0.161034371032E+04 -0.41243E+00 -0.66859E-02 2599 0.141E-01 0.386E+00
RMM: 4 -0.161015881968E+04 0.18489E+00 -0.46159E-02 2528 0.115E-01 0.211E+00
RMM: 5 -0.161013452865E+04 0.24291E-01 -0.27661E-02 2533 0.892E-02 0.340E+00
RMM: 6 -0.160992371605E+04 0.21081E+00 -0.15041E-02 2515 0.721E-02 0.637E-01
RMM: 7 -0.160992203370E+04 0.16823E-02 -0.74246E-03 2526 0.509E-02 0.377E-01
RMM: 8 -0.160993138817E+04 -0.93545E-02 -0.49752E-03 2554 0.360E-02 0.557E-01
RMM: 9 -0.160991847433E+04 0.12914E-01 -0.24219E-03 2501 0.281E-02 0.213E-01
RMM: 10 -0.160991837278E+04 0.10155E-03 -0.12913E-03 2499 0.209E-02 0.189E-01
RMM: 11 -0.160991778136E+04 0.59141E-03 -0.72516E-04 2479 0.172E-02 0.148E-01
RMM: 12 -0.160991738907E+04 0.39230E-03 -0.31533E-04 2417 0.120E-02 0.680E-02
RMM: 13 -0.160991735114E+04 0.37930E-04 -0.95286E-05 2286 0.662E-03 0.404E-02
RMM: 14 -0.160991733039E+04 0.20746E-04 -0.43007E-05 1745 0.360E-03 0.284E-02
RMM: 15 -0.160991732431E+04 0.60847E-05 -0.14909E-05 1402 0.239E-03
2610 T= 1440. E= -.14735726E+04 F= -.16099173E+04 E0= -.16099127E+04 EK= 0.53420E+02 SP= 0.83E+02 SK= 0.10E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161120436196E+04 -0.12870E+01 -0.12969E+00 2420 0.826E-01 0.612E-01
RMM: 2 -0.161140369712E+04 -0.19934E+00 -0.32885E-01 2896 0.304E-01 0.266E+00
RMM: 3 -0.161128469812E+04 0.11900E+00 -0.55081E-02 2606 0.133E-01 0.148E+00
RMM: 4 -0.161148170402E+04 -0.19701E+00 -0.35802E-02 2619 0.975E-02 0.203E+00
RMM: 5 -0.161128836601E+04 0.19334E+00 -0.16194E-02 2489 0.699E-02 0.168E+00
RMM: 6 -0.161124488564E+04 0.43480E-01 -0.10101E-02 2532 0.565E-02 0.568E-01
RMM: 7 -0.161124063871E+04 0.42469E-02 -0.43180E-03 2501 0.395E-02 0.338E-01
RMM: 8 -0.161124680310E+04 -0.61644E-02 -0.31928E-03 2574 0.296E-02 0.418E-01
RMM: 9 -0.161124115469E+04 0.56484E-02 -0.24860E-03 2598 0.252E-02 0.278E-01
RMM: 10 -0.161123872410E+04 0.24306E-02 -0.12801E-03 2511 0.211E-02 0.169E-01
RMM: 11 -0.161123821915E+04 0.50496E-03 -0.55211E-04 2463 0.150E-02 0.106E-01
RMM: 12 -0.161123796180E+04 0.25735E-03 -0.19135E-04 2351 0.934E-03 0.457E-02
RMM: 13 -0.161123794915E+04 0.12655E-04 -0.57153E-05 2046 0.493E-03 0.338E-02
RMM: 14 -0.161123792372E+04 0.25428E-04 -0.23549E-05 1564 0.284E-03 0.202E-02
RMM: 15 -0.161123791788E+04 0.58399E-05 -0.96613E-06 1373 0.191E-03
2611 T= 1471. E= -.14736006E+04 F= -.16112379E+04 E0= -.16112175E+04 EK= 0.54575E+02 SP= 0.83E+02 SK= 0.61E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161250155869E+04 -0.12636E+01 -0.13603E+00 2421 0.838E-01 0.616E-01
RMM: 2 -0.161270080105E+04 -0.19924E+00 -0.36073E-01 2901 0.310E-01 0.273E+00
RMM: 3 -0.161258652354E+04 0.11428E+00 -0.56926E-02 2604 0.136E-01 0.146E+00
RMM: 4 -0.161278309545E+04 -0.19657E+00 -0.45555E-02 2664 0.101E-01 0.180E+00
RMM: 5 -0.161266862087E+04 0.11447E+00 -0.21362E-02 2511 0.767E-02 0.246E+00
RMM: 6 -0.161254359311E+04 0.12503E+00 -0.13255E-02 2545 0.646E-02 0.570E-01
RMM: 7 -0.161254217545E+04 0.14177E-02 -0.81671E-03 2612 0.457E-02 0.376E-01
RMM: 8 -0.161255147528E+04 -0.92998E-02 -0.43621E-03 2539 0.348E-02 0.520E-01
RMM: 9 -0.161254073803E+04 0.10737E-01 -0.24786E-03 2528 0.271E-02 0.306E-01
RMM: 10 -0.161253839030E+04 0.23477E-02 -0.12127E-03 2480 0.222E-02 0.167E-01
RMM: 11 -0.161253832910E+04 0.61203E-04 -0.69219E-04 2481 0.168E-02 0.123E-01
RMM: 12 -0.161253809204E+04 0.23706E-03 -0.24605E-04 2366 0.107E-02 0.636E-02
RMM: 13 -0.161253804456E+04 0.47487E-04 -0.79086E-05 2229 0.580E-03 0.370E-02
RMM: 14 -0.161253803214E+04 0.12418E-04 -0.32916E-05 1664 0.337E-03 0.226E-02
RMM: 15 -0.161253802515E+04 0.69843E-05 -0.12515E-05 1387 0.217E-03
2612 T= 1502. E= -.14736226E+04 F= -.16125380E+04 E0= -.16125019E+04 EK= 0.55738E+02 SP= 0.83E+02 SK= 0.50E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161350920750E+04 -0.97118E+00 -0.14430E+00 2421 0.845E-01 0.616E-01
RMM: 2 -0.161357186429E+04 -0.62657E-01 -0.41548E-01 2939 0.319E-01 0.109E+00
RMM: 3 -0.161390323010E+04 -0.33137E+00 -0.67384E-02 2595 0.145E-01 0.390E+00
RMM: 4 -0.161375998826E+04 0.14324E+00 -0.51480E-02 2627 0.112E-01 0.188E+00
RMM: 5 -0.161374792698E+04 0.12061E-01 -0.24880E-02 2510 0.867E-02 0.247E+00
RMM: 6 -0.161356156582E+04 0.18636E+00 -0.11362E-02 2510 0.606E-02 0.795E-01
RMM: 7 -0.161355908942E+04 0.24764E-02 -0.81653E-03 2588 0.481E-02 0.429E-01
RMM: 8 -0.161356342332E+04 -0.43339E-02 -0.49653E-03 2559 0.358E-02 0.567E-01
RMM: 9 -0.161355280989E+04 0.10613E-01 -0.18431E-03 2456 0.264E-02 0.227E-01
RMM: 10 -0.161355263922E+04 0.17067E-03 -0.99494E-04 2480 0.201E-02 0.206E-01
RMM: 11 -0.161355253024E+04 0.10898E-03 -0.75177E-04 2517 0.174E-02 0.152E-01
RMM: 12 -0.161355217793E+04 0.35231E-03 -0.35399E-04 2466 0.122E-02 0.833E-02
RMM: 13 -0.161355207813E+04 0.99802E-04 -0.11550E-04 2290 0.694E-03 0.462E-02
RMM: 14 -0.161355203597E+04 0.42153E-04 -0.47211E-05 1836 0.419E-03 0.244E-02
RMM: 15 -0.161355203362E+04 0.23482E-05 -0.20345E-05 1498 0.270E-03
2613 T= 1526. E= -.14736344E+04 F= -.16135520E+04 E0= -.16135041E+04 EK= 0.56621E+02 SP= 0.83E+02 SK= 0.62E-02
Information: wavefunction orthogonal band 1202 0.8769
Information: wavefunction orthogonal band 1207 0.8419
Information: wavefunction orthogonal band 1208 0.8718
Information: wavefunction orthogonal band 1209 0.8951
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161402087407E+04 -0.46884E+00 -0.13411E+00 2422 0.824E-01 0.627E-01
RMM: 2 -0.161414320281E+04 -0.12233E+00 -0.38224E-01 2940 0.310E-01 0.171E+00
RMM: 3 -0.161418437324E+04 -0.41170E-01 -0.55081E-02 2632 0.132E-01 0.248E+00
RMM: 4 -0.161420201287E+04 -0.17640E-01 -0.46152E-02 2547 0.112E-01 0.151E+00
RMM: 5 -0.161417879243E+04 0.23220E-01 -0.20283E-02 2480 0.818E-02 0.208E+00
RMM: 6 -0.161406970793E+04 0.10908E+00 -0.81238E-03 2501 0.511E-02 0.667E-01
RMM: 7 -0.161406152035E+04 0.81876E-02 -0.43004E-03 2493 0.409E-02 0.338E-01
RMM: 8 -0.161406093180E+04 0.58855E-03 -0.19441E-03 2477 0.265E-02 0.260E-01
RMM: 9 -0.161406543173E+04 -0.44999E-02 -0.17950E-03 2584 0.233E-02 0.374E-01
RMM: 10 -0.161406173712E+04 0.36946E-02 -0.14144E-03 2615 0.188E-02 0.266E-01
RMM: 11 -0.161406022530E+04 0.15118E-02 -0.81346E-04 2534 0.176E-02 0.147E-01
RMM: 12 -0.161405980217E+04 0.42313E-03 -0.34034E-04 2421 0.118E-02 0.702E-02
RMM: 13 -0.161405973758E+04 0.64589E-04 -0.10354E-04 2282 0.666E-03 0.514E-02
RMM: 14 -0.161405968083E+04 0.56743E-04 -0.38574E-05 1727 0.371E-03 0.262E-02
RMM: 15 -0.161405966786E+04 0.12972E-04 -0.16617E-05 1407 0.252E-03 0.185E-02
RMM: 16 -0.161405966365E+04 0.42159E-05 -0.79875E-06 1371 0.174E-03
2614 T= 1536. E= -.14736347E+04 F= -.16140597E+04 E0= -.16140068E+04 EK= 0.56983E+02 SP= 0.83E+02 SK= 0.92E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161394388362E+04 0.11578E+00 -0.13294E+00 2422 0.818E-01 0.607E-01
RMM: 2 -0.161403029411E+04 -0.86410E-01 -0.36316E-01 2924 0.309E-01 0.103E+00
RMM: 3 -0.161418881409E+04 -0.15852E+00 -0.57295E-02 2613 0.133E-01 0.273E+00
RMM: 4 -0.161438455630E+04 -0.19574E+00 -0.52292E-02 2554 0.116E-01 0.328E+00
RMM: 5 -0.161419211958E+04 0.19244E+00 -0.34267E-02 2558 0.969E-02 0.322E+00
RMM: 6 -0.161399326962E+04 0.19885E+00 -0.17154E-02 2507 0.802E-02 0.598E-01
RMM: 7 -0.161398920532E+04 0.40643E-02 -0.94402E-03 2563 0.508E-02 0.390E-01
RMM: 8 -0.161399017732E+04 -0.97199E-03 -0.46702E-03 2544 0.341E-02 0.512E-01
RMM: 9 -0.161398137007E+04 0.88072E-02 -0.17970E-03 2444 0.264E-02 0.181E-01
RMM: 10 -0.161398158204E+04 -0.21198E-03 -0.99786E-04 2483 0.199E-02 0.207E-01
RMM: 11 -0.161398117054E+04 0.41150E-03 -0.62189E-04 2476 0.165E-02 0.107E-01
RMM: 12 -0.161398107988E+04 0.90658E-04 -0.26366E-04 2397 0.109E-02 0.728E-02
RMM: 13 -0.161398102205E+04 0.57835E-04 -0.93106E-05 2264 0.649E-03 0.396E-02
RMM: 14 -0.161398099858E+04 0.23465E-04 -0.40251E-05 1732 0.365E-03 0.247E-02
RMM: 15 -0.161398099234E+04 0.62407E-05 -0.17688E-05 1426 0.254E-03
2615 T= 1530. E= -.14736141E+04 F= -.16139810E+04 E0= -.16139293E+04 EK= 0.56746E+02 SP= 0.84E+02 SK= 0.13E-01
Information: wavefunction orthogonal band 1210 0.8850
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161348266683E+04 0.49833E+00 -0.13229E+00 2421 0.827E-01 0.585E-01
RMM: 2 -0.161358544596E+04 -0.10278E+00 -0.34440E-01 2909 0.308E-01 0.172E+00
RMM: 3 -0.161362957201E+04 -0.44126E-01 -0.52680E-02 2618 0.130E-01 0.219E+00
RMM: 4 -0.161385058584E+04 -0.22101E+00 -0.46990E-02 2639 0.100E-01 0.212E+00
RMM: 5 -0.161364252501E+04 0.20806E+00 -0.24263E-02 2521 0.814E-02 0.263E+00
RMM: 6 -0.161352505778E+04 0.11747E+00 -0.14131E-02 2542 0.676E-02 0.555E-01
RMM: 7 -0.161352472765E+04 0.33013E-03 -0.82113E-03 2611 0.453E-02 0.382E-01
RMM: 8 -0.161352618997E+04 -0.14623E-02 -0.43571E-03 2532 0.336E-02 0.488E-01
RMM: 9 -0.161351826818E+04 0.79218E-02 -0.21009E-03 2485 0.277E-02 0.247E-01
RMM: 10 -0.161351762232E+04 0.64586E-03 -0.10340E-03 2468 0.208E-02 0.149E-01
RMM: 11 -0.161351756411E+04 0.58216E-04 -0.57705E-04 2466 0.159E-02 0.117E-01
RMM: 12 -0.161351745999E+04 0.10412E-03 -0.26282E-04 2414 0.108E-02 0.834E-02
RMM: 13 -0.161351734526E+04 0.11472E-03 -0.93884E-05 2288 0.638E-03 0.418E-02
RMM: 14 -0.161351731864E+04 0.26628E-04 -0.39186E-05 1741 0.361E-03 0.330E-02
RMM: 15 -0.161351729297E+04 0.25663E-04 -0.13733E-05 1379 0.233E-03 0.141E-02
RMM: 16 -0.161351729227E+04 0.70216E-06 -0.59115E-06 1369 0.152E-03
2616 T= 1512. E= -.14735815E+04 F= -.16135173E+04 E0= -.16134681E+04 EK= 0.56110E+02 SP= 0.84E+02 SK= 0.16E-01
Information: wavefunction orthogonal band 1206 0.8894
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161304102265E+04 0.47627E+00 -0.13197E+00 2421 0.825E-01 0.566E-01
RMM: 2 -0.161307839305E+04 -0.37370E-01 -0.34902E-01 2924 0.307E-01 0.588E-01
RMM: 3 -0.161350608552E+04 -0.42769E+00 -0.68789E-02 2533 0.149E-01 0.475E+00
RMM: 4 -0.161326096234E+04 0.24512E+00 -0.40248E-02 2533 0.109E-01 0.190E+00
RMM: 5 -0.161323048505E+04 0.30477E-01 -0.20328E-02 2498 0.846E-02 0.230E+00
RMM: 6 -0.161309104873E+04 0.13944E+00 -0.11165E-02 2506 0.589E-02 0.591E-01
RMM: 7 -0.161308702954E+04 0.40192E-02 -0.60060E-03 2510 0.445E-02 0.528E-01
RMM: 8 -0.161308486874E+04 0.21608E-02 -0.42346E-03 2579 0.318E-02 0.463E-01
RMM: 9 -0.161307767002E+04 0.71987E-02 -0.20322E-03 2504 0.260E-02 0.232E-01
RMM: 10 -0.161307732551E+04 0.34451E-03 -0.11218E-03 2490 0.208E-02 0.187E-01
RMM: 11 -0.161307698391E+04 0.34161E-03 -0.59409E-04 2451 0.163E-02 0.118E-01
RMM: 12 -0.161307683655E+04 0.14736E-03 -0.25202E-04 2406 0.108E-02 0.770E-02
RMM: 13 -0.161307677717E+04 0.59375E-04 -0.97858E-05 2290 0.643E-03 0.466E-02
RMM: 14 -0.161307674706E+04 0.30108E-04 -0.34706E-05 1671 0.353E-03 0.246E-02
RMM: 15 -0.161307673807E+04 0.89917E-05 -0.14426E-05 1388 0.230E-03
2617 T= 1495. E= -.14735576E+04 F= -.16130767E+04 E0= -.16130287E+04 EK= 0.55479E+02 SP= 0.84E+02 SK= 0.16E-01
Information: wavefunction orthogonal band 1208 0.8977
Information: wavefunction orthogonal band 1209 0.8788
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161293128752E+04 0.14546E+00 -0.11957E+00 2421 0.787E-01 0.559E-01
RMM: 2 -0.161301860290E+04 -0.87315E-01 -0.32508E-01 2920 0.295E-01 0.173E+00
RMM: 3 -0.161307548294E+04 -0.56880E-01 -0.48929E-02 2605 0.126E-01 0.216E+00
RMM: 4 -0.161310124230E+04 -0.25759E-01 -0.40421E-02 2624 0.975E-02 0.136E+00
RMM: 5 -0.161307363142E+04 0.27611E-01 -0.18225E-02 2495 0.746E-02 0.180E+00
RMM: 6 -0.161296785820E+04 0.10577E+00 -0.64524E-03 2478 0.458E-02 0.472E-01
RMM: 7 -0.161296699744E+04 0.86076E-03 -0.45564E-03 2576 0.369E-02 0.374E-01
RMM: 8 -0.161297711237E+04 -0.10115E-01 -0.29961E-03 2565 0.278E-02 0.574E-01
RMM: 9 -0.161296534555E+04 0.11767E-01 -0.16680E-03 2521 0.239E-02 0.232E-01
RMM: 10 -0.161296482617E+04 0.51938E-03 -0.92453E-04 2496 0.190E-02 0.167E-01
RMM: 11 -0.161296479538E+04 0.30792E-04 -0.55925E-04 2478 0.152E-02 0.136E-01
RMM: 12 -0.161296449800E+04 0.29738E-03 -0.24791E-04 2368 0.104E-02 0.683E-02
RMM: 13 -0.161296441291E+04 0.85085E-04 -0.79902E-05 2203 0.593E-03 0.323E-02
RMM: 14 -0.161296439938E+04 0.13533E-04 -0.31969E-05 1652 0.322E-03 0.229E-02
RMM: 15 -0.161296439081E+04 0.85696E-05 -0.11951E-05 1375 0.209E-03
2618 T= 1487. E= -.14735655E+04 F= -.16129644E+04 E0= -.16129184E+04 EK= 0.55151E+02 SP= 0.84E+02 SK= 0.15E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161311566582E+04 -0.15127E+00 -0.11298E+00 2421 0.759E-01 0.567E-01
RMM: 2 -0.161326559296E+04 -0.14993E+00 -0.31222E-01 2927 0.288E-01 0.233E+00
RMM: 3 -0.161319629478E+04 0.69298E-01 -0.47218E-02 2586 0.124E-01 0.149E+00
RMM: 4 -0.161370088852E+04 -0.50459E+00 -0.45478E-02 2507 0.113E-01 0.479E+00
RMM: 5 -0.161318865911E+04 0.51223E+00 -0.25458E-02 2497 0.936E-02 0.889E-01
RMM: 6 -0.161315489700E+04 0.33762E-01 -0.77827E-03 2502 0.576E-02 0.480E-01
RMM: 7 -0.161314983582E+04 0.50612E-02 -0.40658E-03 2509 0.365E-02 0.338E-01
RMM: 8 -0.161315922957E+04 -0.93938E-02 -0.32343E-03 2575 0.293E-02 0.484E-01
RMM: 9 -0.161314785003E+04 0.11380E-01 -0.19032E-03 2558 0.232E-02 0.197E-01
RMM: 10 -0.161314819132E+04 -0.34130E-03 -0.98635E-04 2514 0.180E-02 0.194E-01
RMM: 11 -0.161314757824E+04 0.61308E-03 -0.67099E-04 2515 0.151E-02 0.136E-01
RMM: 12 -0.161314706454E+04 0.51370E-03 -0.22795E-04 2369 0.102E-02 0.521E-02
RMM: 13 -0.161314704817E+04 0.16363E-04 -0.67890E-05 2117 0.526E-03 0.404E-02
RMM: 14 -0.161314702681E+04 0.21365E-04 -0.25735E-05 1600 0.307E-03 0.220E-02
RMM: 15 -0.161314702617E+04 0.64238E-06 -0.10250E-05 1373 0.197E-03
2619 T= 1486. E= -.14735821E+04 F= -.16131470E+04 E0= -.16131065E+04 EK= 0.55121E+02 SP= 0.84E+02 SK= 0.13E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161336864088E+04 -0.22161E+00 -0.11707E+00 2421 0.778E-01 0.604E-01
RMM: 2 -0.161355721697E+04 -0.18858E+00 -0.31693E-01 2913 0.293E-01 0.239E+00
RMM: 3 -0.161345547017E+04 0.10175E+00 -0.50492E-02 2605 0.127E-01 0.165E+00
RMM: 4 -0.161383978818E+04 -0.38432E+00 -0.53921E-02 2630 0.108E-01 0.265E+00
RMM: 5 -0.161353791583E+04 0.30187E+00 -0.31220E-02 2546 0.914E-02 0.269E+00
RMM: 6 -0.161340541166E+04 0.13250E+00 -0.16547E-02 2531 0.748E-02 0.541E-01
RMM: 7 -0.161340263861E+04 0.27730E-02 -0.70495E-03 2566 0.463E-02 0.303E-01
RMM: 8 -0.161341452708E+04 -0.11888E-01 -0.45145E-03 2540 0.338E-02 0.541E-01
RMM: 9 -0.161340134273E+04 0.13184E-01 -0.23266E-03 2510 0.273E-02 0.244E-01
RMM: 10 -0.161340061612E+04 0.72661E-03 -0.12112E-03 2484 0.210E-02 0.196E-01
RMM: 11 -0.161340021706E+04 0.39906E-03 -0.68479E-04 2476 0.166E-02 0.118E-01
RMM: 12 -0.161339990272E+04 0.31434E-03 -0.26222E-04 2397 0.108E-02 0.696E-02
RMM: 13 -0.161339981881E+04 0.83910E-04 -0.98590E-05 2300 0.624E-03 0.389E-02
RMM: 14 -0.161339979964E+04 0.19163E-04 -0.35747E-05 1692 0.363E-03 0.233E-02
RMM: 15 -0.161339978888E+04 0.10759E-04 -0.19057E-05 1473 0.255E-03 0.200E-02
RMM: 16 -0.161339978302E+04 0.58610E-05 -0.86625E-06 1374 0.188E-03
2620 T= 1487. E= -.14735968E+04 F= -.16133998E+04 E0= -.16133687E+04 EK= 0.55177E+02 SP= 0.85E+02 SK= 0.12E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161349759774E+04 -0.97809E-01 -0.12517E+00 2420 0.798E-01 0.606E-01
RMM: 2 -0.161359546327E+04 -0.97866E-01 -0.33358E-01 2914 0.300E-01 0.146E+00
RMM: 3 -0.161365308577E+04 -0.57623E-01 -0.51040E-02 2622 0.127E-01 0.235E+00
RMM: 4 -0.161395846664E+04 -0.30538E+00 -0.48864E-02 2569 0.110E-01 0.290E+00
RMM: 5 -0.161364691597E+04 0.31155E+00 -0.27170E-02 2521 0.890E-02 0.226E+00
RMM: 6 -0.161353588701E+04 0.11103E+00 -0.13287E-02 2504 0.686E-02 0.489E-01
RMM: 7 -0.161353865392E+04 -0.27669E-02 -0.66662E-03 2554 0.438E-02 0.452E-01
RMM: 8 -0.161354182209E+04 -0.31682E-02 -0.46501E-03 2573 0.334E-02 0.413E-01
RMM: 9 -0.161353294911E+04 0.88730E-02 -0.22345E-03 2515 0.254E-02 0.255E-01
RMM: 10 -0.161353174545E+04 0.12037E-02 -0.11463E-03 2471 0.214E-02 0.173E-01
RMM: 11 -0.161353146199E+04 0.28346E-03 -0.57654E-04 2428 0.163E-02 0.106E-01
RMM: 12 -0.161353134917E+04 0.11283E-03 -0.21814E-04 2373 0.101E-02 0.779E-02
RMM: 13 -0.161353126188E+04 0.87286E-04 -0.81230E-05 2243 0.603E-03 0.376E-02
RMM: 14 -0.161353125187E+04 0.10009E-04 -0.33293E-05 1652 0.353E-03 0.223E-02
RMM: 15 -0.161353124864E+04 0.32279E-05 -0.14868E-05 1405 0.237E-03
2621 T= 1486. E= -.14736013E+04 F= -.16135312E+04 E0= -.16135117E+04 EK= 0.55132E+02 SP= 0.85E+02 SK= 0.10E-01
Information: wavefunction orthogonal band 1210 0.8853
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161353834379E+04 -0.70919E-02 -0.12521E+00 2420 0.796E-01 0.608E-01
RMM: 2 -0.161365443835E+04 -0.11609E+00 -0.33615E-01 2923 0.302E-01 0.166E+00
RMM: 3 -0.161367376228E+04 -0.19324E-01 -0.51027E-02 2613 0.128E-01 0.214E+00
RMM: 4 -0.161391469976E+04 -0.24094E+00 -0.49819E-02 2591 0.108E-01 0.234E+00
RMM: 5 -0.161372019161E+04 0.19451E+00 -0.26935E-02 2529 0.863E-02 0.254E+00
RMM: 6 -0.161357797334E+04 0.14222E+00 -0.14382E-02 2519 0.698E-02 0.544E-01
RMM: 7 -0.161357786920E+04 0.10414E-03 -0.75700E-03 2570 0.461E-02 0.370E-01
RMM: 8 -0.161358202223E+04 -0.41530E-02 -0.42042E-03 2541 0.328E-02 0.475E-01
RMM: 9 -0.161357358231E+04 0.84399E-02 -0.20335E-03 2485 0.262E-02 0.245E-01
RMM: 10 -0.161357282083E+04 0.76148E-03 -0.11000E-03 2473 0.209E-02 0.185E-01
RMM: 11 -0.161357269636E+04 0.12447E-03 -0.69170E-04 2489 0.167E-02 0.124E-01
RMM: 12 -0.161357238147E+04 0.31489E-03 -0.28071E-04 2419 0.110E-02 0.787E-02
RMM: 13 -0.161357225499E+04 0.12649E-03 -0.10004E-04 2286 0.652E-03 0.372E-02
RMM: 14 -0.161357223831E+04 0.16676E-04 -0.39021E-05 1707 0.373E-03 0.262E-02
RMM: 15 -0.161357222721E+04 0.11095E-04 -0.18012E-05 1445 0.257E-03 0.184E-02
RMM: 16 -0.161357222308E+04 0.41365E-05 -0.85207E-06 1373 0.182E-03
2622 T= 1483. E= -.14735982E+04 F= -.16135722E+04 E0= -.16135642E+04 EK= 0.55018E+02 SP= 0.85E+02 SK= 0.84E-02
Information: wavefunction orthogonal band 1209 0.8824
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161360570627E+04 -0.33479E-01 -0.12396E+00 2420 0.793E-01 0.562E-01
RMM: 2 -0.161367594818E+04 -0.70242E-01 -0.33435E-01 2930 0.299E-01 0.126E+00
RMM: 3 -0.161377754461E+04 -0.10160E+00 -0.50241E-02 2621 0.126E-01 0.240E+00
RMM: 4 -0.161367334663E+04 0.10420E+00 -0.17482E-02 2493 0.815E-02 0.110E+00
RMM: 5 -0.161367598490E+04 -0.26383E-02 -0.80929E-03 2563 0.507E-02 0.101E+00
RMM: 6 -0.161365060264E+04 0.25382E-01 -0.55877E-03 2532 0.394E-02 0.453E-01
RMM: 7 -0.161364266848E+04 0.79342E-02 -0.27613E-03 2491 0.308E-02 0.354E-01
RMM: 8 -0.161364335049E+04 -0.68201E-03 -0.17711E-03 2518 0.241E-02 0.296E-01
RMM: 9 -0.161364497145E+04 -0.16210E-02 -0.14512E-03 2583 0.189E-02 0.339E-01
RMM: 10 -0.161364116758E+04 0.38039E-02 -0.12790E-03 2607 0.205E-02 0.198E-01
RMM: 11 -0.161364048926E+04 0.67833E-03 -0.61537E-04 2495 0.158E-02 0.973E-02
RMM: 12 -0.161364032895E+04 0.16031E-03 -0.19249E-04 2323 0.930E-03 0.571E-02
RMM: 13 -0.161364027295E+04 0.55992E-04 -0.55199E-05 2010 0.493E-03 0.272E-02
RMM: 14 -0.161364026630E+04 0.66575E-05 -0.20042E-05 1522 0.273E-03
2623 T= 1481. E= -.14735940E+04 F= -.16136403E+04 E0= -.16136420E+04 EK= 0.54948E+02 SP= 0.85E+02 SK= 0.67E-02
Information: wavefunction orthogonal band 1203 0.8981
Information: wavefunction orthogonal band 1207 0.8993
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161375446726E+04 -0.11419E+00 -0.11976E+00 2420 0.786E-01 0.552E-01
RMM: 2 -0.161380538711E+04 -0.50920E-01 -0.32359E-01 2932 0.293E-01 0.793E-01
RMM: 3 -0.161405957594E+04 -0.25419E+00 -0.53877E-02 2617 0.127E-01 0.327E+00
RMM: 4 -0.161390023042E+04 0.15935E+00 -0.34930E-02 2499 0.105E-01 0.151E+00
RMM: 5 -0.161396246044E+04 -0.62230E-01 -0.19874E-02 2516 0.766E-02 0.244E+00
RMM: 6 -0.161379200873E+04 0.17045E+00 -0.94118E-03 2496 0.564E-02 0.523E-01
RMM: 7 -0.161379654228E+04 -0.45336E-02 -0.53429E-03 2548 0.409E-02 0.478E-01
RMM: 8 -0.161379356240E+04 0.29799E-02 -0.31566E-03 2522 0.300E-02 0.436E-01
RMM: 9 -0.161378825178E+04 0.53106E-02 -0.14915E-03 2472 0.245E-02 0.205E-01
RMM: 10 -0.161378806774E+04 0.18404E-03 -0.10200E-03 2498 0.200E-02 0.176E-01
RMM: 11 -0.161378799326E+04 0.74477E-04 -0.60363E-04 2473 0.161E-02 0.111E-01
RMM: 12 -0.161378785110E+04 0.14216E-03 -0.27062E-04 2424 0.107E-02 0.873E-02
RMM: 13 -0.161378767569E+04 0.17541E-03 -0.93312E-05 2276 0.613E-03 0.371E-02
RMM: 14 -0.161378765358E+04 0.22107E-04 -0.33220E-05 1654 0.351E-03 0.246E-02
RMM: 15 -0.161378764640E+04 0.71849E-05 -0.12998E-05 1378 0.220E-03
2624 T= 1482. E= -.14735930E+04 F= -.16137876E+04 E0= -.16137963E+04 EK= 0.54970E+02 SP= 0.85E+02 SK= 0.51E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161392870396E+04 -0.14105E+00 -0.12497E+00 2420 0.800E-01 0.564E-01
RMM: 2 -0.161397154865E+04 -0.42845E-01 -0.34236E-01 2930 0.299E-01 0.596E-01
RMM: 3 -0.161416284403E+04 -0.19130E+00 -0.66527E-02 2629 0.137E-01 0.171E+00
RMM: 4 -0.161418828515E+04 -0.25441E-01 -0.34054E-02 2499 0.994E-02 0.349E+00
RMM: 5 -0.161397154268E+04 0.21674E+00 -0.16999E-02 2479 0.813E-02 0.550E-01
RMM: 6 -0.161404873700E+04 -0.77194E-01 -0.99508E-03 2570 0.521E-02 0.182E+00
RMM: 7 -0.161396565229E+04 0.83085E-01 -0.43693E-03 2473 0.370E-02 0.333E-01
RMM: 8 -0.161397842340E+04 -0.12771E-01 -0.51324E-03 2636 0.360E-02 0.519E-01
RMM: 9 -0.161396477204E+04 0.13651E-01 -0.25735E-03 2549 0.276E-02 0.249E-01
RMM: 10 -0.161396382579E+04 0.94625E-03 -0.10378E-03 2461 0.206E-02 0.161E-01
RMM: 11 -0.161396377840E+04 0.47393E-04 -0.66435E-04 2476 0.167E-02 0.119E-01
RMM: 12 -0.161396358937E+04 0.18903E-03 -0.28333E-04 2418 0.114E-02 0.671E-02
RMM: 13 -0.161396357473E+04 0.14641E-04 -0.92746E-05 2277 0.644E-03 0.561E-02
RMM: 14 -0.161396352209E+04 0.52646E-04 -0.37620E-05 1691 0.373E-03 0.287E-02
RMM: 15 -0.161396351301E+04 0.90777E-05 -0.15799E-05 1413 0.239E-03
2625 T= 1483. E= -.14736064E+04 F= -.16139635E+04 E0= -.16139766E+04 EK= 0.55023E+02 SP= 0.85E+02 SK= 0.39E-02
Information: wavefunction orthogonal band 1210 0.8876
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161401328242E+04 -0.49760E-01 -0.12836E+00 2420 0.810E-01 0.609E-01
RMM: 2 -0.161414369940E+04 -0.13042E+00 -0.35559E-01 2917 0.305E-01 0.196E+00
RMM: 3 -0.161412075808E+04 0.22941E-01 -0.53847E-02 2596 0.132E-01 0.179E+00
RMM: 4 -0.161458014962E+04 -0.45939E+00 -0.46384E-02 2585 0.106E-01 0.341E+00
RMM: 5 -0.161407566607E+04 0.50448E+00 -0.22169E-02 2502 0.835E-02 0.112E+00
RMM: 6 -0.161405594685E+04 0.19719E-01 -0.10940E-02 2534 0.588E-02 0.538E-01
RMM: 7 -0.161405284799E+04 0.30989E-02 -0.43254E-03 2484 0.395E-02 0.409E-01
RMM: 8 -0.161406009856E+04 -0.72506E-02 -0.39716E-03 2583 0.315E-02 0.447E-01
RMM: 9 -0.161405007315E+04 0.10025E-01 -0.23362E-03 2551 0.266E-02 0.219E-01
RMM: 10 -0.161404962163E+04 0.45152E-03 -0.10962E-03 2472 0.208E-02 0.179E-01
RMM: 11 -0.161404926225E+04 0.35938E-03 -0.56641E-04 2457 0.155E-02 0.112E-01
RMM: 12 -0.161404904530E+04 0.21695E-03 -0.22673E-04 2375 0.992E-03 0.547E-02
RMM: 13 -0.161404897395E+04 0.71359E-04 -0.73093E-05 2152 0.539E-03 0.327E-02
RMM: 14 -0.161404894686E+04 0.27089E-04 -0.31171E-05 1643 0.323E-03 0.234E-02
RMM: 15 -0.161404893823E+04 0.86260E-05 -0.12735E-05 1374 0.226E-03
2626 T= 1483. E= -.14736107E+04 F= -.16140489E+04 E0= -.16140646E+04 EK= 0.55010E+02 SP= 0.85E+02 SK= 0.28E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161401289089E+04 0.36056E-01 -0.13899E+00 2420 0.835E-01 0.617E-01
RMM: 2 -0.161413058935E+04 -0.11770E+00 -0.38689E-01 2925 0.317E-01 0.171E+00
RMM: 3 -0.161415705081E+04 -0.26461E-01 -0.57306E-02 2614 0.135E-01 0.216E+00
RMM: 4 -0.161426942611E+04 -0.11238E+00 -0.48671E-02 2616 0.108E-01 0.180E+00
RMM: 5 -0.161431894872E+04 -0.49523E-01 -0.30135E-02 2558 0.869E-02 0.332E+00
RMM: 6 -0.161406027875E+04 0.25867E+00 -0.16105E-02 2530 0.728E-02 0.567E-01
RMM: 7 -0.161406043851E+04 -0.15976E-03 -0.95372E-03 2585 0.503E-02 0.416E-01
RMM: 8 -0.161406107775E+04 -0.63924E-03 -0.46764E-03 2521 0.354E-02 0.476E-01
RMM: 9 -0.161405308012E+04 0.79976E-02 -0.22371E-03 2481 0.285E-02 0.229E-01
RMM: 10 -0.161405279745E+04 0.28266E-03 -0.12206E-03 2471 0.224E-02 0.185E-01
RMM: 11 -0.161405235759E+04 0.43986E-03 -0.61609E-04 2449 0.168E-02 0.102E-01
RMM: 12 -0.161405233790E+04 0.19690E-04 -0.27638E-04 2434 0.108E-02 0.873E-02
RMM: 13 -0.161405214326E+04 0.19465E-03 -0.10074E-04 2293 0.674E-03 0.371E-02
RMM: 14 -0.161405213337E+04 0.98893E-05 -0.39031E-05 1713 0.380E-03
2627 T= 1481. E= -.14736064E+04 F= -.16140521E+04 E0= -.16140672E+04 EK= 0.54939E+02 SP= 0.86E+02 SK= 0.18E-02
Information: wavefunction orthogonal band 1208 0.8765
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161403307647E+04 0.19067E-01 -0.14343E+00 2420 0.843E-01 0.612E-01
RMM: 2 -0.161410509176E+04 -0.72015E-01 -0.40475E-01 2942 0.320E-01 0.126E+00
RMM: 3 -0.161427241564E+04 -0.16732E+00 -0.59661E-02 2601 0.137E-01 0.281E+00
RMM: 4 -0.161413894583E+04 0.13347E+00 -0.28692E-02 2522 0.987E-02 0.179E+00
RMM: 5 -0.161416209550E+04 -0.23150E-01 -0.14938E-02 2517 0.692E-02 0.164E+00
RMM: 6 -0.161408175570E+04 0.80340E-01 -0.74464E-03 2471 0.535E-02 0.427E-01
RMM: 7 -0.161408519736E+04 -0.34417E-02 -0.49860E-03 2583 0.355E-02 0.519E-01
RMM: 8 -0.161407564959E+04 0.95478E-02 -0.27160E-03 2505 0.299E-02 0.246E-01
RMM: 9 -0.161407721842E+04 -0.15688E-02 -0.16094E-03 2542 0.230E-02 0.245E-01
RMM: 10 -0.161407863900E+04 -0.14206E-02 -0.15995E-03 2630 0.192E-02 0.249E-01
RMM: 11 -0.161407491007E+04 0.37289E-02 -0.88141E-04 2537 0.172E-02 0.123E-01
RMM: 12 -0.161407463461E+04 0.27546E-03 -0.30652E-04 2404 0.115E-02 0.641E-02
RMM: 13 -0.161407455511E+04 0.79500E-04 -0.96433E-05 2282 0.607E-03 0.417E-02
RMM: 14 -0.161407451010E+04 0.45002E-04 -0.32365E-05 1651 0.352E-03 0.224E-02
RMM: 15 -0.161407450734E+04 0.27692E-05 -0.12450E-05 1379 0.220E-03
2628 T= 1480. E= -.14735961E+04 F= -.16140745E+04 E0= -.16140853E+04 EK= 0.54911E+02 SP= 0.86E+02 SK= 0.10E-02
Information: wavefunction orthogonal band 1210 0.8959
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161419601046E+04 -0.12150E+00 -0.13721E+00 2421 0.809E-01 0.553E-01
RMM: 2 -0.161432687987E+04 -0.13087E+00 -0.40140E-01 2944 0.314E-01 0.195E+00
RMM: 3 -0.161429661423E+04 0.30266E-01 -0.55288E-02 2610 0.133E-01 0.163E+00
RMM: 4 -0.161431245676E+04 -0.15843E-01 -0.30956E-02 2569 0.964E-02 0.193E+00
RMM: 5 -0.161424892345E+04 0.63533E-01 -0.12842E-02 2468 0.696E-02 0.737E-01
RMM: 6 -0.161428493929E+04 -0.36016E-01 -0.74243E-03 2618 0.418E-02 0.107E+00
RMM: 7 -0.161423862147E+04 0.46318E-01 -0.44510E-03 2526 0.372E-02 0.287E-01
RMM: 8 -0.161423900928E+04 -0.38781E-03 -0.21116E-03 2485 0.284E-02 0.310E-01
RMM: 9 -0.161423871955E+04 0.28973E-03 -0.13874E-03 2495 0.231E-02 0.221E-01
RMM: 10 -0.161424269680E+04 -0.39772E-02 -0.15601E-03 2638 0.191E-02 0.283E-01
RMM: 11 -0.161423754684E+04 0.51500E-02 -0.86784E-04 2561 0.158E-02 0.112E-01
RMM: 12 -0.161423728864E+04 0.25821E-03 -0.24011E-04 2372 0.960E-03 0.615E-02
RMM: 13 -0.161423720205E+04 0.86589E-04 -0.69876E-05 2156 0.556E-03 0.322E-02
RMM: 14 -0.161423718674E+04 0.15310E-04 -0.27313E-05 1602 0.289E-03 0.190E-02
RMM: 15 -0.161423718276E+04 0.39798E-05 -0.95276E-06 1375 0.190E-03
2629 T= 1483. E= -.14736022E+04 F= -.16142372E+04 E0= -.16142417E+04 EK= 0.55024E+02 SP= 0.86E+02 SK= 0.48E-03
Information: wavefunction orthogonal band 1198 0.8957
Information: wavefunction orthogonal band 1207 0.8945
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161443375072E+04 -0.19656E+00 -0.13087E+00 2421 0.793E-01 0.543E-01
RMM: 2 -0.161448421766E+04 -0.50467E-01 -0.37734E-01 2946 0.307E-01 0.756E-01
RMM: 3 -0.161472840603E+04 -0.24419E+00 -0.56839E-02 2632 0.132E-01 0.310E+00
RMM: 4 -0.161460289622E+04 0.12551E+00 -0.27594E-02 2508 0.956E-02 0.186E+00
RMM: 5 -0.161451828888E+04 0.84607E-01 -0.11836E-02 2515 0.636E-02 0.133E+00
RMM: 6 -0.161447954186E+04 0.38747E-01 -0.75895E-03 2535 0.480E-02 0.546E-01
RMM: 7 -0.161447521660E+04 0.43253E-02 -0.33497E-03 2494 0.347E-02 0.332E-01
RMM: 8 -0.161448576233E+04 -0.10546E-01 -0.34763E-03 2618 0.290E-02 0.492E-01
RMM: 9 -0.161447317914E+04 0.12583E-01 -0.20073E-03 2560 0.245E-02 0.204E-01
RMM: 10 -0.161447287335E+04 0.30579E-03 -0.10118E-03 2493 0.198E-02 0.166E-01
RMM: 11 -0.161447274188E+04 0.13147E-03 -0.57243E-04 2469 0.158E-02 0.112E-01
RMM: 12 -0.161447256033E+04 0.18155E-03 -0.23969E-04 2383 0.104E-02 0.655E-02
RMM: 13 -0.161447249205E+04 0.68278E-04 -0.72419E-05 2172 0.565E-03 0.348E-02
RMM: 14 -0.161447248128E+04 0.10769E-04 -0.29219E-05 1626 0.326E-03 0.217E-02
RMM: 15 -0.161447247907E+04 0.22111E-05 -0.11014E-05 1375 0.206E-03
2630 T= 1488. E= -.14736201E+04 F= -.16144725E+04 E0= -.16144727E+04 EK= 0.55213E+02 SP= 0.86E+02 SK= 0.20E-03
Information: wavefunction orthogonal band 1205 0.8863
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161452662273E+04 -0.54141E-01 -0.13513E+00 2420 0.815E-01 0.576E-01
RMM: 2 -0.161457849805E+04 -0.51875E-01 -0.37457E-01 2942 0.312E-01 0.813E-01
RMM: 3 -0.161486835713E+04 -0.28986E+00 -0.59740E-02 2625 0.135E-01 0.344E+00
RMM: 4 -0.161462487518E+04 0.24348E+00 -0.28739E-02 2483 0.101E-01 0.127E+00
RMM: 5 -0.161461783967E+04 0.70355E-02 -0.12263E-02 2490 0.668E-02 0.132E+00
RMM: 6 -0.161457101361E+04 0.46826E-01 -0.57254E-03 2579 0.401E-02 0.459E-01
RMM: 7 -0.161456918939E+04 0.18242E-02 -0.35165E-03 2509 0.345E-02 0.348E-01
RMM: 8 -0.161456590494E+04 0.32844E-02 -0.15221E-03 2462 0.239E-02 0.207E-01
RMM: 9 -0.161457320909E+04 -0.73042E-02 -0.19238E-03 2669 0.212E-02 0.417E-01
RMM: 10 -0.161456657167E+04 0.66374E-02 -0.17094E-03 2687 0.209E-02 0.256E-01
RMM: 11 -0.161456524045E+04 0.13312E-02 -0.78478E-04 2519 0.177E-02 0.118E-01
RMM: 12 -0.161456504872E+04 0.19173E-03 -0.26171E-04 2360 0.110E-02 0.488E-02
RMM: 13 -0.161456502423E+04 0.24487E-04 -0.66538E-05 2130 0.542E-03 0.296E-02
RMM: 14 -0.161456501935E+04 0.48842E-05 -0.25358E-05 1583 0.291E-03
2631 T= 1490. E= -.14736331E+04 F= -.16145650E+04 E0= -.16145641E+04 EK= 0.55275E+02 SP= 0.86E+02 SK= 0.64E-04
Information: wavefunction orthogonal band 1203 0.8912
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161438519689E+04 0.17983E+00 -0.14455E+00 2420 0.854E-01 0.620E-01
RMM: 2 -0.161445971204E+04 -0.74515E-01 -0.37646E-01 2914 0.324E-01 0.123E+00
RMM: 3 -0.161460618469E+04 -0.14647E+00 -0.59998E-02 2626 0.137E-01 0.269E+00
RMM: 4 -0.161464691426E+04 -0.40730E-01 -0.39778E-02 2583 0.103E-01 0.184E+00
RMM: 5 -0.161453886261E+04 0.10805E+00 -0.18256E-02 2493 0.743E-02 0.254E+00
RMM: 6 -0.161442621302E+04 0.11265E+00 -0.11069E-02 2511 0.615E-02 0.440E-01
RMM: 7 -0.161442731194E+04 -0.10989E-02 -0.63043E-03 2557 0.441E-02 0.410E-01
RMM: 8 -0.161442511711E+04 0.21948E-02 -0.23625E-03 2443 0.305E-02 0.269E-01
RMM: 9 -0.161443282120E+04 -0.77041E-02 -0.25514E-03 2607 0.251E-02 0.359E-01
RMM: 10 -0.161442510073E+04 0.77205E-02 -0.20079E-03 2622 0.222E-02 0.206E-01
RMM: 11 -0.161442396661E+04 0.11341E-02 -0.73444E-04 2472 0.175E-02 0.131E-01
RMM: 12 -0.161442373763E+04 0.22899E-03 -0.25916E-04 2388 0.108E-02 0.760E-02
RMM: 13 -0.161442367567E+04 0.61958E-04 -0.86867E-05 2250 0.621E-03 0.418E-02
RMM: 14 -0.161442365243E+04 0.23240E-04 -0.32205E-05 1676 0.360E-03 0.216E-02
RMM: 15 -0.161442365003E+04 0.24045E-05 -0.12862E-05 1383 0.226E-03
2632 T= 1486. E= -.14736250E+04 F= -.16144237E+04 E0= -.16144227E+04 EK= 0.55133E+02 SP= 0.86E+02 SK= 0.19E-05
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161416938126E+04 0.25427E+00 -0.15122E+00 2420 0.871E-01 0.613E-01
RMM: 2 -0.161427015288E+04 -0.10077E+00 -0.40052E-01 2907 0.333E-01 0.161E+00
RMM: 3 -0.161432980161E+04 -0.59649E-01 -0.61756E-02 2618 0.140E-01 0.214E+00
RMM: 4 -0.161470890599E+04 -0.37910E+00 -0.45089E-02 2542 0.113E-01 0.448E+00
RMM: 5 -0.161423773655E+04 0.47117E+00 -0.25294E-02 2499 0.910E-02 0.915E-01
RMM: 6 -0.161421504268E+04 0.22694E-01 -0.87181E-03 2473 0.617E-02 0.372E-01
RMM: 7 -0.161423242034E+04 -0.17378E-01 -0.67930E-03 2570 0.402E-02 0.659E-01
RMM: 8 -0.161421136831E+04 0.21052E-01 -0.32625E-03 2498 0.330E-02 0.260E-01
RMM: 9 -0.161421225943E+04 -0.89113E-03 -0.17134E-03 2501 0.254E-02 0.265E-01
RMM: 10 -0.161421752191E+04 -0.52625E-02 -0.21610E-03 2695 0.214E-02 0.401E-01
RMM: 11 -0.161421067138E+04 0.68505E-02 -0.11742E-03 2580 0.193E-02 0.130E-01
RMM: 12 -0.161421045309E+04 0.21830E-03 -0.42411E-04 2452 0.128E-02 0.737E-02
RMM: 13 -0.161421032754E+04 0.12555E-03 -0.11458E-04 2291 0.696E-03 0.508E-02
RMM: 14 -0.161421027193E+04 0.55603E-04 -0.53874E-05 1867 0.395E-03 0.250E-02
RMM: 15 -0.161421026740E+04 0.45288E-05 -0.15705E-05 1430 0.253E-03
2633 T= 1481. E= -.14736030E+04 F= -.16142103E+04 E0= -.16142080E+04 EK= 0.54946E+02 SP= 0.86E+02 SK= 0.58E-04
Information: wavefunction orthogonal band 1208 0.8973
Information: wavefunction orthogonal band 1209 0.8983
Information: wavefunction orthogonal band 1210 0.8787
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161410517645E+04 0.10510E+00 -0.14037E+00 2420 0.848E-01 0.605E-01
RMM: 2 -0.161416897499E+04 -0.63799E-01 -0.37466E-01 2926 0.321E-01 0.950E-01
RMM: 3 -0.161438962861E+04 -0.22065E+00 -0.61161E-02 2611 0.137E-01 0.296E+00
RMM: 4 -0.161449394888E+04 -0.10432E+00 -0.41470E-02 2524 0.110E-01 0.322E+00
RMM: 5 -0.161422046121E+04 0.27349E+00 -0.20051E-02 2497 0.816E-02 0.178E+00
RMM: 6 -0.161415445624E+04 0.66005E-01 -0.11328E-02 2502 0.617E-02 0.637E-01
RMM: 7 -0.161414608167E+04 0.83746E-02 -0.51280E-03 2511 0.422E-02 0.355E-01
RMM: 8 -0.161415859289E+04 -0.12511E-01 -0.43575E-03 2582 0.333E-02 0.523E-01
RMM: 9 -0.161414514375E+04 0.13449E-01 -0.26323E-03 2560 0.274E-02 0.242E-01
RMM: 10 -0.161414420488E+04 0.93887E-03 -0.13018E-03 2497 0.221E-02 0.178E-01
RMM: 11 -0.161414426967E+04 -0.64788E-04 -0.82605E-04 2500 0.178E-02 0.145E-01
RMM: 12 -0.161414371036E+04 0.55931E-03 -0.38726E-04 2460 0.125E-02 0.825E-02
RMM: 13 -0.161414355697E+04 0.15339E-03 -0.11306E-04 2308 0.732E-03 0.340E-02
RMM: 14 -0.161414354587E+04 0.11098E-04 -0.38301E-05 1698 0.381E-03 0.237E-02
RMM: 15 -0.161414354567E+04 0.20355E-06 -0.13605E-05 1375 0.230E-03
2634 T= 1480. E= -.14736039E+04 F= -.16141435E+04 E0= -.16141376E+04 EK= 0.54899E+02 SP= 0.86E+02 SK= 0.34E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161412170771E+04 0.21838E-01 -0.14136E+00 2420 0.848E-01 0.638E-01
RMM: 2 -0.161417352084E+04 -0.51813E-01 -0.38581E-01 2930 0.323E-01 0.682E-01
RMM: 3 -0.161467179333E+04 -0.49827E+00 -0.76158E-02 2575 0.150E-01 0.395E+00
RMM: 4 -0.161428856553E+04 0.38323E+00 -0.48117E-02 2488 0.123E-01 0.200E+00
RMM: 5 -0.161417298863E+04 0.11558E+00 -0.18038E-02 2466 0.849E-02 0.637E-01
RMM: 6 -0.161419318125E+04 -0.20193E-01 -0.93095E-03 2579 0.516E-02 0.119E+00
RMM: 7 -0.161418487393E+04 0.83073E-02 -0.42796E-03 2553 0.326E-02 0.811E-01
RMM: 8 -0.161416989501E+04 0.14979E-01 -0.41218E-03 2623 0.324E-02 0.497E-01
RMM: 9 -0.161416260447E+04 0.72905E-02 -0.20164E-03 2516 0.269E-02 0.217E-01
RMM: 10 -0.161416249132E+04 0.11315E-03 -0.10573E-03 2492 0.205E-02 0.225E-01
RMM: 11 -0.161416210759E+04 0.38373E-03 -0.68618E-04 2496 0.170E-02 0.141E-01
RMM: 12 -0.161416187546E+04 0.23213E-03 -0.35452E-04 2442 0.127E-02 0.795E-02
RMM: 13 -0.161416181104E+04 0.64417E-04 -0.11448E-04 2293 0.743E-03 0.390E-02
RMM: 14 -0.161416179226E+04 0.18782E-04 -0.38121E-05 1721 0.381E-03 0.241E-02
RMM: 15 -0.161416178529E+04 0.69746E-05 -0.14671E-05 1388 0.231E-03
2635 T= 1481. E= -.14736247E+04 F= -.16141618E+04 E0= -.16141503E+04 EK= 0.54936E+02 SP= 0.86E+02 SK= 0.86E-03
Information: wavefunction orthogonal band 1207 0.8878
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161399736845E+04 0.16442E+00 -0.15130E+00 2420 0.879E-01 0.654E-01
RMM: 2 -0.161404708101E+04 -0.49713E-01 -0.39914E-01 2921 0.333E-01 0.756E-01
RMM: 3 -0.161465169182E+04 -0.60461E+00 -0.79168E-02 2586 0.154E-01 0.479E+00
RMM: 4 -0.161426944607E+04 0.38225E+00 -0.47417E-02 2480 0.125E-01 0.330E+00
RMM: 5 -0.161412515866E+04 0.14429E+00 -0.21750E-02 2508 0.882E-02 0.129E+00
RMM: 6 -0.161405856690E+04 0.66592E-01 -0.12363E-02 2559 0.609E-02 0.693E-01
RMM: 7 -0.161404393052E+04 0.14636E-01 -0.62171E-03 2492 0.454E-02 0.437E-01
RMM: 8 -0.161405800027E+04 -0.14070E-01 -0.45554E-03 2558 0.347E-02 0.628E-01
RMM: 9 -0.161404040865E+04 0.17592E-01 -0.28087E-03 2549 0.289E-02 0.250E-01
RMM: 10 -0.161403949046E+04 0.91819E-03 -0.13095E-03 2473 0.230E-02 0.217E-01
RMM: 11 -0.161403923760E+04 0.25287E-03 -0.85148E-04 2484 0.188E-02 0.172E-01
RMM: 12 -0.161403892510E+04 0.31250E-03 -0.39882E-04 2427 0.138E-02 0.825E-02
RMM: 13 -0.161403885293E+04 0.72169E-04 -0.12561E-04 2298 0.755E-03 0.526E-02
RMM: 14 -0.161403883482E+04 0.18102E-04 -0.48755E-05 1815 0.425E-03 0.291E-02
RMM: 15 -0.161403882120E+04 0.13620E-04 -0.19910E-05 1482 0.266E-03 0.180E-02
RMM: 16 -0.161403881686E+04 0.43484E-05 -0.85260E-06 1374 0.177E-03
2636 T= 1479. E= -.14736209E+04 F= -.16140388E+04 E0= -.16140216E+04 EK= 0.54873E+02 SP= 0.86E+02 SK= 0.16E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161377462099E+04 0.26420E+00 -0.15986E+00 2420 0.898E-01 0.651E-01
RMM: 2 -0.161386957653E+04 -0.94956E-01 -0.42562E-01 2905 0.341E-01 0.134E+00
RMM: 3 -0.161405066249E+04 -0.18109E+00 -0.68081E-02 2629 0.145E-01 0.300E+00
RMM: 4 -0.161420006244E+04 -0.14940E+00 -0.58965E-02 2625 0.116E-01 0.247E+00
RMM: 5 -0.161407344059E+04 0.12662E+00 -0.38241E-02 2558 0.100E-01 0.359E+00
RMM: 6 -0.161382964354E+04 0.24380E+00 -0.22588E-02 2539 0.875E-02 0.673E-01
RMM: 7 -0.161382426229E+04 0.53812E-02 -0.10865E-02 2580 0.554E-02 0.383E-01
RMM: 8 -0.161383793874E+04 -0.13676E-01 -0.63365E-03 2556 0.394E-02 0.658E-01
RMM: 9 -0.161381966340E+04 0.18275E-01 -0.29542E-03 2494 0.317E-02 0.262E-01
RMM: 10 -0.161381917917E+04 0.48423E-03 -0.14583E-03 2475 0.242E-02 0.207E-01
RMM: 11 -0.161381892641E+04 0.25276E-03 -0.79758E-04 2455 0.188E-02 0.160E-01
RMM: 12 -0.161381859831E+04 0.32810E-03 -0.39500E-04 2438 0.132E-02 0.915E-02
RMM: 13 -0.161381853844E+04 0.59876E-04 -0.13667E-04 2307 0.783E-03 0.557E-02
RMM: 14 -0.161381847155E+04 0.66890E-04 -0.59834E-05 1969 0.429E-03 0.299E-02
RMM: 15 -0.161381846263E+04 0.89223E-05 -0.20549E-05 1518 0.277E-03
2637 T= 1476. E= -.14736011E+04 F= -.16138185E+04 E0= -.16137960E+04 EK= 0.54748E+02 SP= 0.85E+02 SK= 0.28E-02
Information: wavefunction orthogonal band 1206 0.8997
Information: wavefunction orthogonal band 1210 0.8624
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161368846727E+04 0.13000E+00 -0.15163E+00 2420 0.867E-01 0.650E-01
RMM: 2 -0.161376409599E+04 -0.75629E-01 -0.41762E-01 2912 0.333E-01 0.114E+00
RMM: 3 -0.161396300437E+04 -0.19891E+00 -0.66143E-02 2578 0.145E-01 0.279E+00
RMM: 4 -0.161435279783E+04 -0.38979E+00 -0.54376E-02 2591 0.118E-01 0.436E+00
RMM: 5 -0.161377310743E+04 0.57969E+00 -0.22255E-02 2479 0.884E-02 0.143E+00
RMM: 6 -0.161374248371E+04 0.30624E-01 -0.14154E-02 2534 0.676E-02 0.557E-01
RMM: 7 -0.161373835886E+04 0.41248E-02 -0.55669E-03 2490 0.436E-02 0.478E-01
RMM: 8 -0.161374792454E+04 -0.95657E-02 -0.48448E-03 2592 0.352E-02 0.549E-01
RMM: 9 -0.161373372918E+04 0.14195E-01 -0.26383E-03 2545 0.269E-02 0.264E-01
RMM: 10 -0.161373268644E+04 0.10427E-02 -0.12154E-03 2472 0.221E-02 0.182E-01
RMM: 11 -0.161373247327E+04 0.21318E-03 -0.78226E-04 2496 0.176E-02 0.166E-01
RMM: 12 -0.161373210303E+04 0.37023E-03 -0.34584E-04 2427 0.126E-02 0.669E-02
RMM: 13 -0.161373201880E+04 0.84238E-04 -0.11173E-04 2298 0.680E-03 0.381E-02
RMM: 14 -0.161373201164E+04 0.71573E-05 -0.39260E-05 1712 0.375E-03
2638 T= 1476. E= -.14736017E+04 F= -.16137320E+04 E0= -.16137060E+04 EK= 0.54758E+02 SP= 0.85E+02 SK= 0.44E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161376824031E+04 -0.36222E-01 -0.15070E+00 2420 0.851E-01 0.628E-01
RMM: 2 -0.161382332655E+04 -0.55086E-01 -0.43302E-01 2939 0.333E-01 0.761E-01
RMM: 3 -0.161426099254E+04 -0.43767E+00 -0.73398E-02 2546 0.152E-01 0.390E+00
RMM: 4 -0.161403231848E+04 0.22867E+00 -0.35793E-02 2453 0.114E-01 0.310E+00
RMM: 5 -0.161383638392E+04 0.19593E+00 -0.15339E-02 2548 0.747E-02 0.959E-01
RMM: 6 -0.161382593861E+04 0.10445E-01 -0.80450E-03 2528 0.529E-02 0.517E-01
RMM: 7 -0.161381992435E+04 0.60143E-02 -0.42167E-03 2494 0.359E-02 0.448E-01
RMM: 8 -0.161381878517E+04 0.11392E-02 -0.22301E-03 2485 0.281E-02 0.362E-01
RMM: 9 -0.161381687045E+04 0.19147E-02 -0.14651E-03 2524 0.205E-02 0.300E-01
RMM: 10 -0.161381441298E+04 0.24575E-02 -0.11407E-03 2545 0.201E-02 0.189E-01
RMM: 11 -0.161381419026E+04 0.22272E-03 -0.70980E-04 2517 0.168E-02 0.136E-01
RMM: 12 -0.161381391805E+04 0.27221E-03 -0.31514E-04 2417 0.117E-02 0.649E-02
RMM: 13 -0.161381383458E+04 0.83469E-04 -0.10628E-04 2321 0.633E-03 0.494E-02
RMM: 14 -0.161381376473E+04 0.69853E-04 -0.35435E-05 1689 0.372E-03 0.217E-02
RMM: 15 -0.161381376023E+04 0.45012E-05 -0.12709E-05 1375 0.227E-03
2639 T= 1481. E= -.14736235E+04 F= -.16138138E+04 E0= -.16137871E+04 EK= 0.54937E+02 SP= 0.85E+02 SK= 0.61E-02
Information: wavefunction orthogonal band 1207 0.8452
Information: wavefunction orthogonal band 1210 0.8991
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161379885830E+04 0.14906E-01 -0.15439E+00 2420 0.880E-01 0.641E-01
RMM: 2 -0.161384525419E+04 -0.46396E-01 -0.41448E-01 2915 0.335E-01 0.489E-01
RMM: 3 -0.161467948410E+04 -0.83423E+00 -0.92107E-02 2586 0.163E-01 0.490E+00
RMM: 4 -0.161406093711E+04 0.61855E+00 -0.47336E-02 2456 0.127E-01 0.257E+00
RMM: 5 -0.161396530491E+04 0.95632E-01 -0.22680E-02 2542 0.864E-02 0.224E+00
RMM: 6 -0.161384733524E+04 0.11797E+00 -0.13378E-02 2503 0.668E-02 0.620E-01
RMM: 7 -0.161384728989E+04 0.45347E-04 -0.61370E-03 2504 0.473E-02 0.486E-01
RMM: 8 -0.161384920792E+04 -0.19180E-02 -0.34038E-03 2512 0.331E-02 0.438E-01
RMM: 9 -0.161384685282E+04 0.23551E-02 -0.24225E-03 2552 0.250E-02 0.308E-01
RMM: 10 -0.161384288002E+04 0.39728E-02 -0.17032E-03 2560 0.237E-02 0.215E-01
RMM: 11 -0.161384242272E+04 0.45729E-03 -0.92987E-04 2483 0.198E-02 0.125E-01
RMM: 12 -0.161384231700E+04 0.10572E-03 -0.39043E-04 2430 0.130E-02 0.110E-01
RMM: 13 -0.161384209093E+04 0.22607E-03 -0.14190E-04 2310 0.796E-03 0.496E-02
RMM: 14 -0.161384206575E+04 0.25179E-04 -0.49499E-05 1871 0.440E-03 0.300E-02
RMM: 15 -0.161384205623E+04 0.95213E-05 -0.23599E-05 1572 0.288E-03
2640 T= 1485. E= -.14736355E+04 F= -.16138421E+04 E0= -.16138186E+04 EK= 0.55089E+02 SP= 0.85E+02 SK= 0.76E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161357976609E+04 0.26230E+00 -0.16804E+00 2421 0.924E-01 0.706E-01
RMM: 2 -0.161375433660E+04 -0.17457E+00 -0.45575E-01 2906 0.352E-01 0.206E+00
RMM: 3 -0.161374294844E+04 0.11388E-01 -0.68434E-02 2632 0.148E-01 0.228E+00
RMM: 4 -0.161415986952E+04 -0.41692E+00 -0.66310E-02 2520 0.132E-01 0.404E+00
RMM: 5 -0.161379821007E+04 0.36166E+00 -0.38851E-02 2537 0.108E-01 0.205E+00
RMM: 6 -0.161362997936E+04 0.16823E+00 -0.16305E-02 2492 0.776E-02 0.532E-01
RMM: 7 -0.161362953602E+04 0.44334E-03 -0.66337E-03 2551 0.466E-02 0.425E-01
RMM: 8 -0.161364488517E+04 -0.15349E-01 -0.50721E-03 2562 0.363E-02 0.666E-01
RMM: 9 -0.161362772065E+04 0.17165E-01 -0.27247E-03 2522 0.293E-02 0.286E-01
RMM: 10 -0.161362690018E+04 0.82047E-03 -0.15277E-03 2495 0.245E-02 0.211E-01
RMM: 11 -0.161362667904E+04 0.22113E-03 -0.80713E-04 2469 0.187E-02 0.151E-01
RMM: 12 -0.161362625920E+04 0.41985E-03 -0.37308E-04 2442 0.125E-02 0.818E-02
RMM: 13 -0.161362615456E+04 0.10463E-03 -0.12044E-04 2306 0.736E-03 0.443E-02
RMM: 14 -0.161362614000E+04 0.14563E-04 -0.55486E-05 1912 0.434E-03 0.295E-02
RMM: 15 -0.161362613178E+04 0.82141E-05 -0.28191E-05 1616 0.302E-03
2641 T= 1483. E= -.14736345E+04 F= -.16136261E+04 E0= -.16136085E+04 EK= 0.55025E+02 SP= 0.85E+02 SK= 0.93E-02
Information: wavefunction orthogonal band 1201 0.8973
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161310835026E+04 0.51779E+00 -0.16653E+00 2421 0.927E-01 0.728E-01
RMM: 2 -0.161342534943E+04 -0.31700E+00 -0.44941E-01 2896 0.352E-01 0.307E+00
RMM: 3 -0.161321598043E+04 0.20937E+00 -0.72704E-02 2618 0.153E-01 0.174E+00
RMM: 4 -0.161334627333E+04 -0.13029E+00 -0.61236E-02 2598 0.122E-01 0.173E+00
RMM: 5 -0.161326362431E+04 0.82649E-01 -0.25058E-02 2488 0.878E-02 0.183E+00
RMM: 6 -0.161316121460E+04 0.10241E+00 -0.91629E-03 2515 0.537E-02 0.658E-01
RMM: 7 -0.161315746839E+04 0.37462E-02 -0.67431E-03 2595 0.433E-02 0.432E-01
RMM: 8 -0.161317218746E+04 -0.14719E-01 -0.54981E-03 2626 0.363E-02 0.635E-01
RMM: 9 -0.161315546032E+04 0.16727E-01 -0.33371E-03 2570 0.324E-02 0.313E-01
RMM: 10 -0.161315432989E+04 0.11304E-02 -0.17435E-03 2498 0.263E-02 0.240E-01
RMM: 11 -0.161315398345E+04 0.34644E-03 -0.98168E-04 2499 0.199E-02 0.163E-01
RMM: 12 -0.161315359487E+04 0.38858E-03 -0.37342E-04 2427 0.130E-02 0.700E-02
RMM: 13 -0.161315352365E+04 0.71219E-04 -0.11850E-04 2307 0.722E-03 0.462E-02
RMM: 14 -0.161315348913E+04 0.34523E-04 -0.54688E-05 1964 0.427E-03 0.306E-02
RMM: 15 -0.161315346857E+04 0.20556E-04 -0.23831E-05 1560 0.297E-03 0.185E-02
RMM: 16 -0.161315346544E+04 0.31356E-05 -0.12240E-05 1374 0.211E-03
2642 T= 1475. E= -.14736354E+04 F= -.16131535E+04 E0= -.16131420E+04 EK= 0.54716E+02 SP= 0.85E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 1206 0.8872
Information: wavefunction orthogonal band 1207 0.8991
Information: wavefunction orthogonal band 1210 0.8927
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161243223794E+04 0.72123E+00 -0.15807E+00 2420 0.916E-01 0.679E-01
RMM: 2 -0.161248964070E+04 -0.57403E-01 -0.39297E-01 2893 0.339E-01 0.908E-01
RMM: 3 -0.161301262285E+04 -0.52298E+00 -0.77630E-02 2581 0.155E-01 0.446E+00
RMM: 4 -0.161281297653E+04 0.19965E+00 -0.46739E-02 2479 0.125E-01 0.371E+00
RMM: 5 -0.161249810915E+04 0.31487E+00 -0.18517E-02 2476 0.866E-02 0.764E-01
RMM: 6 -0.161249371082E+04 0.43983E-02 -0.11106E-02 2560 0.582E-02 0.614E-01
RMM: 7 -0.161247654963E+04 0.17161E-01 -0.47561E-03 2480 0.397E-02 0.447E-01
RMM: 8 -0.161248589767E+04 -0.93480E-02 -0.41145E-03 2565 0.343E-02 0.518E-01
RMM: 9 -0.161247668013E+04 0.92175E-02 -0.26083E-03 2563 0.270E-02 0.353E-01
RMM: 10 -0.161247425073E+04 0.24294E-02 -0.15268E-03 2521 0.238E-02 0.236E-01
RMM: 11 -0.161247402790E+04 0.22282E-03 -0.98077E-04 2510 0.199E-02 0.170E-01
RMM: 12 -0.161247373864E+04 0.28927E-03 -0.48043E-04 2476 0.141E-02 0.112E-01
RMM: 13 -0.161247348185E+04 0.25679E-03 -0.17036E-04 2312 0.881E-03 0.496E-02
RMM: 14 -0.161247346827E+04 0.13577E-04 -0.53010E-05 1968 0.482E-03 0.335E-02
RMM: 15 -0.161247345841E+04 0.98647E-05 -0.28079E-05 1622 0.304E-03
2643 T= 1462. E= -.14736246E+04 F= -.16124735E+04 E0= -.16124674E+04 EK= 0.54233E+02 SP= 0.85E+02 SK= 0.16E-01
Information: wavefunction orthogonal band 1202 0.8931
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161169161295E+04 0.78186E+00 -0.15835E+00 2421 0.913E-01 0.723E-01
RMM: 2 -0.161176307806E+04 -0.71465E-01 -0.38918E-01 2897 0.339E-01 0.103E+00
RMM: 3 -0.161227937707E+04 -0.51630E+00 -0.80753E-02 2601 0.155E-01 0.457E+00
RMM: 4 -0.161195862934E+04 0.32075E+00 -0.63276E-02 2515 0.135E-01 0.237E+00
RMM: 5 -0.161199659738E+04 -0.37968E-01 -0.34902E-02 2513 0.104E-01 0.287E+00
RMM: 6 -0.161174437393E+04 0.25222E+00 -0.13877E-02 2497 0.686E-02 0.897E-01
RMM: 7 -0.161173601025E+04 0.83637E-02 -0.98466E-03 2532 0.574E-02 0.355E-01
RMM: 8 -0.161175488350E+04 -0.18873E-01 -0.65802E-03 2575 0.406E-02 0.656E-01
RMM: 9 -0.161173314109E+04 0.21742E-01 -0.33970E-03 2523 0.321E-02 0.254E-01
RMM: 10 -0.161173272517E+04 0.41592E-03 -0.16480E-03 2465 0.259E-02 0.207E-01
RMM: 11 -0.161173268822E+04 0.36945E-04 -0.87193E-04 2447 0.198E-02 0.141E-01
RMM: 12 -0.161173236642E+04 0.32180E-03 -0.40569E-04 2454 0.128E-02 0.100E-01
RMM: 13 -0.161173214224E+04 0.22419E-03 -0.12516E-04 2300 0.734E-03 0.461E-02
RMM: 14 -0.161173211983E+04 0.22402E-04 -0.57554E-05 1926 0.438E-03 0.288E-02
RMM: 15 -0.161173210648E+04 0.13353E-04 -0.24190E-05 1572 0.291E-03 0.219E-02
RMM: 16 -0.161173210151E+04 0.49700E-05 -0.11103E-05 1373 0.209E-03
2644 T= 1448. E= -.14736033E+04 F= -.16117321E+04 E0= -.16117305E+04 EK= 0.53731E+02 SP= 0.84E+02 SK= 0.22E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161117665208E+04 0.55545E+00 -0.16287E+00 2420 0.923E-01 0.704E-01
RMM: 2 -0.161128785726E+04 -0.11121E+00 -0.39573E-01 2902 0.341E-01 0.145E+00
RMM: 3 -0.161144361846E+04 -0.15576E+00 -0.66631E-02 2616 0.144E-01 0.304E+00
RMM: 4 -0.161143705875E+04 0.65597E-02 -0.58821E-02 2504 0.130E-01 0.287E+00
RMM: 5 -0.161152105052E+04 -0.83992E-01 -0.38409E-02 2546 0.105E-01 0.274E+00
RMM: 6 -0.161122584654E+04 0.29520E+00 -0.16142E-02 2498 0.743E-02 0.579E-01
RMM: 7 -0.161122671675E+04 -0.87021E-03 -0.81462E-03 2548 0.503E-02 0.503E-01
RMM: 8 -0.161123436610E+04 -0.76494E-02 -0.61546E-03 2578 0.388E-02 0.644E-01
RMM: 9 -0.161121914062E+04 0.15225E-01 -0.33717E-03 2526 0.337E-02 0.316E-01
RMM: 10 -0.161121819661E+04 0.94400E-03 -0.20205E-03 2514 0.277E-02 0.250E-01
RMM: 11 -0.161121792699E+04 0.26962E-03 -0.11357E-03 2489 0.218E-02 0.174E-01
RMM: 12 -0.161121746048E+04 0.46652E-03 -0.42962E-04 2427 0.142E-02 0.818E-02
RMM: 13 -0.161121739805E+04 0.62424E-04 -0.14202E-04 2317 0.781E-03 0.521E-02
RMM: 14 -0.161121733278E+04 0.65268E-04 -0.63332E-05 2067 0.460E-03 0.339E-02
RMM: 15 -0.161121731059E+04 0.22191E-04 -0.23801E-05 1575 0.301E-03 0.193E-02
RMM: 16 -0.161121730551E+04 0.50838E-05 -0.11146E-05 1373 0.208E-03
2645 T= 1442. E= -.14735752E+04 F= -.16112173E+04 E0= -.16112196E+04 EK= 0.53506E+02 SP= 0.84E+02 SK= 0.32E-01
Information: wavefunction orthogonal band 1208 0.8942
Information: wavefunction orthogonal band 1210 0.8979
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161122952538E+04 -0.12215E-01 -0.15766E+00 2420 0.923E-01 0.670E-01
RMM: 2 -0.161127396194E+04 -0.44437E-01 -0.37357E-01 2895 0.331E-01 0.660E-01
RMM: 3 -0.161204844795E+04 -0.77449E+00 -0.83333E-02 2589 0.156E-01 0.549E+00
RMM: 4 -0.161139688648E+04 0.65156E+00 -0.48427E-02 2471 0.128E-01 0.236E+00
RMM: 5 -0.161136221433E+04 0.34672E-01 -0.20791E-02 2501 0.876E-02 0.151E+00
RMM: 6 -0.161128686295E+04 0.75351E-01 -0.11626E-02 2550 0.574E-02 0.657E-01
RMM: 7 -0.161127937824E+04 0.74847E-02 -0.74156E-03 2548 0.467E-02 0.498E-01
RMM: 8 -0.161128351419E+04 -0.41359E-02 -0.53762E-03 2579 0.374E-02 0.594E-01
RMM: 9 -0.161126974258E+04 0.13772E-01 -0.32293E-03 2544 0.314E-02 0.329E-01
RMM: 10 -0.161126845823E+04 0.12843E-02 -0.18466E-03 2514 0.266E-02 0.243E-01
RMM: 11 -0.161126823875E+04 0.21948E-03 -0.11624E-03 2503 0.219E-02 0.189E-01
RMM: 12 -0.161126782663E+04 0.41212E-03 -0.52113E-04 2450 0.155E-02 0.985E-02
RMM: 13 -0.161126769752E+04 0.12911E-03 -0.16868E-04 2319 0.876E-03 0.476E-02
RMM: 14 -0.161126766898E+04 0.28532E-04 -0.62063E-05 2075 0.457E-03 0.325E-02
RMM: 15 -0.161126764138E+04 0.27607E-04 -0.23170E-05 1546 0.288E-03 0.204E-02
RMM: 16 -0.161126763625E+04 0.51289E-05 -0.10691E-05 1372 0.202E-03
2646 T= 1452. E= -.14735775E+04 F= -.16112676E+04 E0= -.16112723E+04 EK= 0.53868E+02 SP= 0.84E+02 SK= 0.44E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161184206748E+04 -0.57443E+00 -0.14555E+00 2420 0.883E-01 0.671E-01
RMM: 2 -0.161195146030E+04 -0.10939E+00 -0.37192E-01 2897 0.321E-01 0.171E+00
RMM: 3 -0.161204909707E+04 -0.97637E-01 -0.61428E-02 2601 0.139E-01 0.261E+00
RMM: 4 -0.161202063384E+04 0.28463E-01 -0.39434E-02 2498 0.113E-01 0.290E+00
RMM: 5 -0.161199839554E+04 0.22238E-01 -0.21874E-02 2516 0.863E-02 0.156E+00
RMM: 6 -0.161188951251E+04 0.10888E+00 -0.77426E-03 2468 0.532E-02 0.527E-01
RMM: 7 -0.161188291667E+04 0.65958E-02 -0.46495E-03 2495 0.410E-02 0.435E-01
RMM: 8 -0.161189033817E+04 -0.74215E-02 -0.42295E-03 2595 0.341E-02 0.468E-01
RMM: 9 -0.161188273477E+04 0.76034E-02 -0.28408E-03 2599 0.271E-02 0.262E-01
RMM: 10 -0.161188086457E+04 0.18702E-02 -0.15421E-03 2529 0.228E-02 0.187E-01
RMM: 11 -0.161188021776E+04 0.64681E-03 -0.78454E-04 2479 0.180E-02 0.139E-01
RMM: 12 -0.161187995217E+04 0.26559E-03 -0.28636E-04 2399 0.115E-02 0.760E-02
RMM: 13 -0.161187987533E+04 0.76843E-04 -0.95388E-05 2275 0.651E-03 0.408E-02
RMM: 14 -0.161187985800E+04 0.17328E-04 -0.33472E-05 1665 0.363E-03 0.275E-02
RMM: 15 -0.161187985040E+04 0.75990E-05 -0.16238E-05 1427 0.248E-03
2647 T= 1477. E= -.14736166E+04 F= -.16118799E+04 E0= -.16118845E+04 EK= 0.54802E+02 SP= 0.83E+02 SK= 0.52E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161256513067E+04 -0.68527E+00 -0.14894E+00 2420 0.894E-01 0.694E-01
RMM: 2 -0.161275353829E+04 -0.18841E+00 -0.38254E-01 2895 0.324E-01 0.216E+00
RMM: 3 -0.161270342157E+04 0.50117E-01 -0.62209E-02 2609 0.140E-01 0.214E+00
RMM: 4 -0.161280295836E+04 -0.99537E-01 -0.54096E-02 2558 0.119E-01 0.183E+00
RMM: 5 -0.161283028998E+04 -0.27332E-01 -0.28441E-02 2525 0.907E-02 0.265E+00
RMM: 6 -0.161260898451E+04 0.22131E+00 -0.13034E-02 2497 0.653E-02 0.561E-01
RMM: 7 -0.161260859530E+04 0.38921E-03 -0.77966E-03 2575 0.484E-02 0.451E-01
RMM: 8 -0.161262214623E+04 -0.13551E-01 -0.48984E-03 2549 0.369E-02 0.653E-01
RMM: 9 -0.161260599663E+04 0.16150E-01 -0.29383E-03 2533 0.297E-02 0.290E-01
RMM: 10 -0.161260419287E+04 0.18038E-02 -0.16539E-03 2492 0.259E-02 0.212E-01
RMM: 11 -0.161260389809E+04 0.29478E-03 -0.83816E-04 2461 0.190E-02 0.151E-01
RMM: 12 -0.161260361102E+04 0.28707E-03 -0.31488E-04 2385 0.123E-02 0.710E-02
RMM: 13 -0.161260354265E+04 0.68373E-04 -0.99883E-05 2287 0.664E-03 0.402E-02
RMM: 14 -0.161260353229E+04 0.10356E-04 -0.44992E-05 1790 0.401E-03 0.309E-02
RMM: 15 -0.161260352281E+04 0.94759E-05 -0.22694E-05 1545 0.286E-03
2648 T= 1506. E= -.14736432E+04 F= -.16126035E+04 E0= -.16126070E+04 EK= 0.55886E+02 SP= 0.83E+02 SK= 0.55E-01
Information: wavefunction orthogonal band 1205 0.8925
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161304598435E+04 -0.44245E+00 -0.16729E+00 2421 0.958E-01 0.778E-01
RMM: 2 -0.161327311019E+04 -0.22713E+00 -0.41245E-01 2895 0.341E-01 0.256E+00
RMM: 3 -0.161319546951E+04 0.77641E-01 -0.70581E-02 2589 0.150E-01 0.217E+00
RMM: 4 -0.161341556869E+04 -0.22010E+00 -0.63801E-02 2512 0.135E-01 0.390E+00
RMM: 5 -0.161328964193E+04 0.12593E+00 -0.36139E-02 2530 0.105E-01 0.190E+00
RMM: 6 -0.161309775638E+04 0.19189E+00 -0.13173E-02 2474 0.695E-02 0.565E-01
RMM: 7 -0.161309959206E+04 -0.18357E-02 -0.92154E-03 2544 0.512E-02 0.610E-01
RMM: 8 -0.161310350280E+04 -0.39107E-02 -0.73522E-03 2598 0.437E-02 0.616E-01
RMM: 9 -0.161308949456E+04 0.14008E-01 -0.39795E-03 2539 0.353E-02 0.291E-01
RMM: 10 -0.161308784542E+04 0.16491E-02 -0.20125E-03 2480 0.286E-02 0.215E-01
RMM: 11 -0.161308738795E+04 0.45747E-03 -0.93054E-04 2428 0.207E-02 0.142E-01
RMM: 12 -0.161308708080E+04 0.30715E-03 -0.31224E-04 2401 0.124E-02 0.759E-02
RMM: 13 -0.161308701759E+04 0.63210E-04 -0.11693E-04 2316 0.682E-03 0.529E-02
RMM: 14 -0.161308699331E+04 0.24276E-04 -0.49253E-05 1851 0.430E-03 0.257E-02
RMM: 15 -0.161308698685E+04 0.64628E-05 -0.26782E-05 1582 0.297E-03
2649 T= 1530. E= -.14736357E+04 F= -.16130870E+04 E0= -.16130885E+04 EK= 0.56766E+02 SP= 0.83E+02 SK= 0.50E-01
Information: wavefunction orthogonal band 1205 0.8933
Information: wavefunction orthogonal band 1210 0.8748
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161335350050E+04 -0.26651E+00 -0.16873E+00 2420 0.956E-01 0.797E-01
RMM: 2 -0.161358761399E+04 -0.23411E+00 -0.41934E-01 2908 0.345E-01 0.254E+00
RMM: 3 -0.161351505789E+04 0.72556E-01 -0.71886E-02 2597 0.151E-01 0.231E+00
RMM: 4 -0.161370505148E+04 -0.18999E+00 -0.73578E-02 2518 0.141E-01 0.358E+00
RMM: 5 -0.161374011724E+04 -0.35066E-01 -0.46430E-02 2561 0.114E-01 0.269E+00
RMM: 6 -0.161341026343E+04 0.32985E+00 -0.19171E-02 2488 0.810E-02 0.668E-01
RMM: 7 -0.161340929184E+04 0.97159E-03 -0.11143E-02 2550 0.573E-02 0.546E-01
RMM: 8 -0.161341187361E+04 -0.25818E-02 -0.77535E-03 2574 0.437E-02 0.682E-01
RMM: 9 -0.161339609018E+04 0.15783E-01 -0.36045E-03 2501 0.356E-02 0.263E-01
RMM: 10 -0.161339645186E+04 -0.36169E-03 -0.19745E-03 2480 0.282E-02 0.275E-01
RMM: 11 -0.161339554289E+04 0.90897E-03 -0.11086E-03 2469 0.217E-02 0.172E-01
RMM: 12 -0.161339510136E+04 0.44153E-03 -0.43419E-04 2416 0.144E-02 0.789E-02
RMM: 13 -0.161339504444E+04 0.56922E-04 -0.14191E-04 2323 0.781E-03 0.512E-02
RMM: 14 -0.161339501835E+04 0.26092E-04 -0.57556E-05 1920 0.454E-03 0.314E-02
RMM: 15 -0.161339500992E+04 0.84255E-05 -0.26040E-05 1580 0.309E-03
2650 T= 1549. E= -.14736171E+04 F= -.16133950E+04 E0= -.16133927E+04 EK= 0.57458E+02 SP= 0.82E+02 SK= 0.41E-01
Information: wavefunction orthogonal band 1209 0.8909
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161371030026E+04 -0.31528E+00 -0.15922E+00 2420 0.916E-01 0.714E-01
RMM: 2 -0.161384149007E+04 -0.13119E+00 -0.41276E-01 2908 0.336E-01 0.180E+00
RMM: 3 -0.161390315301E+04 -0.61663E-01 -0.70719E-02 2564 0.150E-01 0.240E+00
RMM: 4 -0.161449273460E+04 -0.58958E+00 -0.65654E-02 2538 0.134E-01 0.551E+00
RMM: 5 -0.161379758979E+04 0.69514E+00 -0.30511E-02 2477 0.103E-01 0.923E-01
RMM: 6 -0.161377431960E+04 0.23270E-01 -0.14632E-02 2523 0.708E-02 0.713E-01
RMM: 7 -0.161375591497E+04 0.18405E-01 -0.63614E-03 2490 0.455E-02 0.411E-01
RMM: 8 -0.161376993630E+04 -0.14021E-01 -0.50669E-03 2561 0.380E-02 0.596E-01
RMM: 9 -0.161375555299E+04 0.14383E-01 -0.31231E-03 2552 0.295E-02 0.322E-01
RMM: 10 -0.161375358263E+04 0.19704E-02 -0.16997E-03 2507 0.253E-02 0.248E-01
RMM: 11 -0.161375304506E+04 0.53757E-03 -0.94578E-04 2476 0.200E-02 0.166E-01
RMM: 12 -0.161375266704E+04 0.37802E-03 -0.40633E-04 2429 0.137E-02 0.847E-02
RMM: 13 -0.161375256340E+04 0.10364E-03 -0.12172E-04 2298 0.763E-03 0.390E-02
RMM: 14 -0.161375255125E+04 0.12152E-04 -0.45620E-05 1779 0.400E-03 0.267E-02
RMM: 15 -0.161375254342E+04 0.78295E-05 -0.16884E-05 1417 0.257E-03
2651 T= 1567. E= -.14736164E+04 F= -.16137525E+04 E0= -.16137452E+04 EK= 0.58140E+02 SP= 0.82E+02 SK= 0.29E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161413215742E+04 -0.37961E+00 -0.15484E+00 2420 0.891E-01 0.638E-01
RMM: 2 -0.161432690162E+04 -0.19474E+00 -0.40901E-01 2905 0.332E-01 0.217E+00
RMM: 3 -0.161426235345E+04 0.64548E-01 -0.67059E-02 2619 0.144E-01 0.200E+00
RMM: 4 -0.161462385661E+04 -0.36150E+00 -0.60506E-02 2605 0.120E-01 0.290E+00
RMM: 5 -0.161436331875E+04 0.26054E+00 -0.36033E-02 2531 0.998E-02 0.313E+00
RMM: 6 -0.161417605863E+04 0.18726E+00 -0.18929E-02 2520 0.818E-02 0.377E-01
RMM: 7 -0.161418265555E+04 -0.65969E-02 -0.78848E-03 2562 0.497E-02 0.515E-01
RMM: 8 -0.161418296693E+04 -0.31138E-03 -0.44603E-03 2504 0.355E-02 0.463E-01
RMM: 9 -0.161417509303E+04 0.78739E-02 -0.20391E-03 2461 0.284E-02 0.185E-01
RMM: 10 -0.161417623617E+04 -0.11431E-02 -0.14467E-03 2531 0.213E-02 0.194E-01
RMM: 11 -0.161417517851E+04 0.10577E-02 -0.82375E-04 2511 0.166E-02 0.147E-01
RMM: 12 -0.161417459594E+04 0.58257E-03 -0.26718E-04 2407 0.110E-02 0.698E-02
RMM: 13 -0.161417454409E+04 0.51852E-04 -0.90663E-05 2279 0.623E-03 0.381E-02
RMM: 14 -0.161417452906E+04 0.15033E-04 -0.45960E-05 1791 0.383E-03 0.316E-02
RMM: 15 -0.161417451207E+04 0.16989E-04 -0.17756E-05 1474 0.259E-03 0.178E-02
RMM: 16 -0.161417450855E+04 0.35192E-05 -0.81564E-06 1371 0.178E-03
2652 T= 1585. E= -.14736328E+04 F= -.16141745E+04 E0= -.16141635E+04 EK= 0.58808E+02 SP= 0.82E+02 SK= 0.16E-01
Information: wavefunction orthogonal band 1208 0.8607
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161437206304E+04 -0.19755E+00 -0.15156E+00 2420 0.880E-01 0.639E-01
RMM: 2 -0.161453399562E+04 -0.16193E+00 -0.40000E-01 2893 0.331E-01 0.172E+00
RMM: 3 -0.161454548168E+04 -0.11486E-01 -0.67011E-02 2618 0.143E-01 0.243E+00
RMM: 4 -0.161485866065E+04 -0.31318E+00 -0.59046E-02 2578 0.120E-01 0.322E+00
RMM: 5 -0.161463066288E+04 0.22800E+00 -0.37846E-02 2535 0.102E-01 0.304E+00
RMM: 6 -0.161441948383E+04 0.21118E+00 -0.19796E-02 2518 0.839E-02 0.543E-01
RMM: 7 -0.161442343173E+04 -0.39479E-02 -0.93339E-03 2580 0.506E-02 0.465E-01
RMM: 8 -0.161442097877E+04 0.24530E-02 -0.44286E-03 2492 0.357E-02 0.565E-01
RMM: 9 -0.161441383144E+04 0.71473E-02 -0.21048E-03 2462 0.291E-02 0.232E-01
RMM: 10 -0.161441368858E+04 0.14287E-03 -0.13514E-03 2487 0.230E-02 0.190E-01
RMM: 11 -0.161441345709E+04 0.23148E-03 -0.74015E-04 2468 0.182E-02 0.166E-01
RMM: 12 -0.161441319737E+04 0.25972E-03 -0.32130E-04 2428 0.122E-02 0.822E-02
RMM: 13 -0.161441310987E+04 0.87499E-04 -0.12120E-04 2308 0.737E-03 0.405E-02
RMM: 14 -0.161441311251E+04 -0.26422E-05 -0.54691E-05 1939 0.436E-03
2653 T= 1596. E= -.14736539E+04 F= -.16144131E+04 E0= -.16143988E+04 EK= 0.59208E+02 SP= 0.82E+02 SK= 0.60E-02
Information: wavefunction orthogonal band 1198 0.8962
Information: wavefunction orthogonal band 1207 0.8996
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161421989867E+04 0.19321E+00 -0.15580E+00 2420 0.905E-01 0.680E-01
RMM: 2 -0.161434429270E+04 -0.12439E+00 -0.38093E-01 2856 0.338E-01 0.183E+00
RMM: 3 -0.161439756689E+04 -0.53274E-01 -0.68848E-02 2569 0.148E-01 0.223E+00
RMM: 4 -0.161502690086E+04 -0.62933E+00 -0.68597E-02 2545 0.133E-01 0.572E+00
RMM: 5 -0.161435527954E+04 0.67162E+00 -0.37367E-02 2516 0.108E-01 0.124E+00
RMM: 6 -0.161428415209E+04 0.71127E-01 -0.16381E-02 2521 0.744E-02 0.808E-01
RMM: 7 -0.161426030265E+04 0.23849E-01 -0.84405E-03 2496 0.523E-02 0.379E-01
RMM: 8 -0.161426931235E+04 -0.90097E-02 -0.45032E-03 2532 0.373E-02 0.527E-01
RMM: 9 -0.161426102419E+04 0.82882E-02 -0.27950E-03 2515 0.287E-02 0.329E-01
RMM: 10 -0.161425814295E+04 0.28812E-02 -0.15759E-03 2490 0.249E-02 0.209E-01
RMM: 11 -0.161425810532E+04 0.37629E-04 -0.10479E-03 2509 0.202E-02 0.172E-01
RMM: 12 -0.161425775447E+04 0.35086E-03 -0.44522E-04 2435 0.143E-02 0.946E-02
RMM: 13 -0.161425764725E+04 0.10722E-03 -0.14507E-04 2307 0.812E-03 0.454E-02
RMM: 14 -0.161425763409E+04 0.13154E-04 -0.55481E-05 1919 0.445E-03 0.259E-02
RMM: 15 -0.161425763258E+04 0.15117E-05 -0.26660E-05 1608 0.286E-03
2654 T= 1595. E= -.14736350E+04 F= -.16142576E+04 E0= -.16142397E+04 EK= 0.59161E+02 SP= 0.81E+02 SK= 0.61E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161387195756E+04 0.38568E+00 -0.16272E+00 2421 0.925E-01 0.696E-01
RMM: 2 -0.161428743563E+04 -0.41548E+00 -0.40334E-01 2847 0.347E-01 0.336E+00
RMM: 3 -0.161396867339E+04 0.31876E+00 -0.73450E-02 2580 0.153E-01 0.178E+00
RMM: 4 -0.161440836088E+04 -0.43969E+00 -0.72287E-02 2573 0.134E-01 0.400E+00
RMM: 5 -0.161413637396E+04 0.27199E+00 -0.47738E-02 2570 0.112E-01 0.222E+00
RMM: 6 -0.161391732794E+04 0.21905E+00 -0.21176E-02 2496 0.873E-02 0.615E-01
RMM: 7 -0.161392139174E+04 -0.40638E-02 -0.93732E-03 2539 0.528E-02 0.506E-01
RMM: 8 -0.161392044171E+04 0.95003E-03 -0.49892E-03 2553 0.355E-02 0.598E-01
RMM: 9 -0.161391070212E+04 0.97396E-02 -0.29022E-03 2488 0.327E-02 0.266E-01
RMM: 10 -0.161391030122E+04 0.40089E-03 -0.17641E-03 2488 0.269E-02 0.240E-01
RMM: 11 -0.161391001532E+04 0.28590E-03 -0.97835E-04 2473 0.205E-02 0.156E-01
RMM: 12 -0.161390969549E+04 0.31983E-03 -0.41012E-04 2426 0.137E-02 0.840E-02
RMM: 13 -0.161390957075E+04 0.12474E-03 -0.13344E-04 2317 0.760E-03 0.450E-02
RMM: 14 -0.161390954583E+04 0.24928E-04 -0.58627E-05 1961 0.442E-03 0.316E-02
RMM: 15 -0.161390953498E+04 0.10841E-04 -0.23333E-05 1553 0.296E-03 0.184E-02
RMM: 16 -0.161390953334E+04 0.16472E-05 -0.12960E-05 1377 0.218E-03
2655 T= 1586. E= -.14736109E+04 F= -.16139095E+04 E0= -.16138884E+04 EK= 0.58835E+02 SP= 0.81E+02 SK= 0.63E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161361386765E+04 0.29567E+00 -0.15524E+00 2420 0.889E-01 0.644E-01
RMM: 2 -0.161377992309E+04 -0.16606E+00 -0.41798E-01 2904 0.335E-01 0.168E+00
RMM: 3 -0.161378967037E+04 -0.97473E-02 -0.65423E-02 2605 0.142E-01 0.231E+00
RMM: 4 -0.161402727468E+04 -0.23760E+00 -0.54948E-02 2596 0.115E-01 0.297E+00
RMM: 5 -0.161389917988E+04 0.12809E+00 -0.40498E-02 2558 0.104E-01 0.350E+00
RMM: 6 -0.161367349863E+04 0.22568E+00 -0.21073E-02 2517 0.886E-02 0.665E-01
RMM: 7 -0.161365928692E+04 0.14212E-01 -0.93307E-03 2526 0.539E-02 0.317E-01
RMM: 8 -0.161367639213E+04 -0.17105E-01 -0.65177E-03 2583 0.392E-02 0.659E-01
RMM: 9 -0.161365786243E+04 0.18530E-01 -0.33234E-03 2513 0.319E-02 0.275E-01
RMM: 10 -0.161365727298E+04 0.58946E-03 -0.13529E-03 2452 0.240E-02 0.219E-01
RMM: 11 -0.161365693223E+04 0.34075E-03 -0.78021E-04 2473 0.181E-02 0.167E-01
RMM: 12 -0.161365659518E+04 0.33704E-03 -0.35773E-04 2415 0.128E-02 0.704E-02
RMM: 13 -0.161365655766E+04 0.37525E-04 -0.11944E-04 2322 0.710E-03 0.402E-02
RMM: 14 -0.161365653543E+04 0.22231E-04 -0.68702E-05 2002 0.417E-03 0.308E-02
RMM: 15 -0.161365651530E+04 0.20128E-04 -0.21590E-05 1558 0.281E-03 0.199E-02
RMM: 16 -0.161365650960E+04 0.56969E-05 -0.89776E-06 1373 0.190E-03
2656 T= 1577. E= -.14735948E+04 F= -.16136565E+04 E0= -.16136347E+04 EK= 0.58512E+02 SP= 0.82E+02 SK= 0.49E-02
Information: wavefunction orthogonal band 1202 0.8993
Information: wavefunction orthogonal band 1209 0.8452
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161357500321E+04 0.81512E-01 -0.14952E+00 2420 0.876E-01 0.629E-01
RMM: 2 -0.161369184991E+04 -0.11685E+00 -0.40440E-01 2923 0.326E-01 0.151E+00
RMM: 3 -0.161372810171E+04 -0.36252E-01 -0.60439E-02 2597 0.138E-01 0.208E+00
RMM: 4 -0.161419807537E+04 -0.46997E+00 -0.56026E-02 2517 0.124E-01 0.492E+00
RMM: 5 -0.161372150453E+04 0.47657E+00 -0.33121E-02 2523 0.103E-01 0.167E+00
RMM: 6 -0.161362502589E+04 0.96479E-01 -0.13566E-02 2473 0.743E-02 0.538E-01
RMM: 7 -0.161362241278E+04 0.26131E-02 -0.69836E-03 2539 0.459E-02 0.435E-01
RMM: 8 -0.161363737513E+04 -0.14962E-01 -0.58741E-03 2593 0.367E-02 0.672E-01
RMM: 9 -0.161361653112E+04 0.20844E-01 -0.28986E-03 2512 0.311E-02 0.231E-01
RMM: 10 -0.161361611066E+04 0.42046E-03 -0.13318E-03 2472 0.235E-02 0.159E-01
RMM: 11 -0.161361619929E+04 -0.88637E-04 -0.70077E-04 2465 0.170E-02 0.130E-01
RMM: 12 -0.161361588293E+04 0.31636E-03 -0.28742E-04 2414 0.113E-02 0.705E-02
RMM: 13 -0.161361580982E+04 0.73111E-04 -0.10372E-04 2315 0.630E-03 0.399E-02
RMM: 14 -0.161361578421E+04 0.25617E-04 -0.39718E-05 1716 0.359E-03 0.238E-02
RMM: 15 -0.161361578192E+04 0.22847E-05 -0.13374E-05 1405 0.220E-03
2657 T= 1572. E= -.14735895E+04 F= -.16136158E+04 E0= -.16135943E+04 EK= 0.58318E+02 SP= 0.82E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 1207 0.8960
Information: wavefunction orthogonal band 1208 0.8856
Information: wavefunction orthogonal band 1210 0.8848
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161378279630E+04 -0.16701E+00 -0.13953E+00 2420 0.875E-01 0.682E-01
RMM: 2 -0.161384295551E+04 -0.60159E-01 -0.33941E-01 2907 0.309E-01 0.116E+00
RMM: 3 -0.161409770859E+04 -0.25475E+00 -0.61871E-02 2552 0.141E-01 0.338E+00
RMM: 4 -0.161437572945E+04 -0.27802E+00 -0.51614E-02 2574 0.116E-01 0.424E+00
RMM: 5 -0.161385590041E+04 0.51983E+00 -0.24482E-02 2486 0.918E-02 0.106E+00
RMM: 6 -0.161383219595E+04 0.23704E-01 -0.12978E-02 2546 0.631E-02 0.574E-01
RMM: 7 -0.161382304641E+04 0.91495E-02 -0.71827E-03 2517 0.470E-02 0.490E-01
RMM: 8 -0.161382871285E+04 -0.56664E-02 -0.46412E-03 2530 0.380E-02 0.593E-01
RMM: 9 -0.161381852179E+04 0.10191E-01 -0.26858E-03 2517 0.287E-02 0.292E-01
RMM: 10 -0.161381638047E+04 0.21413E-02 -0.14973E-03 2495 0.239E-02 0.216E-01
RMM: 11 -0.161381596272E+04 0.41775E-03 -0.84498E-04 2479 0.187E-02 0.139E-01
RMM: 12 -0.161381567970E+04 0.28302E-03 -0.37679E-04 2447 0.128E-02 0.906E-02
RMM: 13 -0.161381551604E+04 0.16366E-03 -0.11675E-04 2309 0.743E-03 0.429E-02
RMM: 14 -0.161381549013E+04 0.25914E-04 -0.44290E-05 1766 0.383E-03 0.267E-02
RMM: 15 -0.161381548111E+04 0.90190E-05 -0.14410E-05 1400 0.234E-03
2658 T= 1571. E= -.14735966E+04 F= -.16138155E+04 E0= -.16137935E+04 EK= 0.58282E+02 SP= 0.82E+02 SK= 0.23E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161419502978E+04 -0.37954E+00 -0.13308E+00 2420 0.853E-01 0.660E-01
RMM: 2 -0.161429526055E+04 -0.10023E+00 -0.33435E-01 2897 0.303E-01 0.166E+00
RMM: 3 -0.161437823419E+04 -0.82974E-01 -0.55326E-02 2593 0.133E-01 0.246E+00
RMM: 4 -0.161446811868E+04 -0.89884E-01 -0.35638E-02 2625 0.968E-02 0.203E+00
RMM: 5 -0.161426761744E+04 0.20050E+00 -0.14182E-02 2483 0.671E-02 0.149E+00
RMM: 6 -0.161423206859E+04 0.35549E-01 -0.94537E-03 2529 0.544E-02 0.476E-01
RMM: 7 -0.161423112362E+04 0.94497E-03 -0.45376E-03 2540 0.384E-02 0.343E-01
RMM: 8 -0.161423811233E+04 -0.69887E-02 -0.31472E-03 2553 0.297E-02 0.418E-01
RMM: 9 -0.161423022487E+04 0.78875E-02 -0.20526E-03 2550 0.241E-02 0.288E-01
RMM: 10 -0.161422868143E+04 0.15434E-02 -0.12357E-03 2517 0.215E-02 0.186E-01
RMM: 11 -0.161422847297E+04 0.20846E-03 -0.65785E-04 2477 0.167E-02 0.114E-01
RMM: 12 -0.161422821307E+04 0.25989E-03 -0.24946E-04 2404 0.104E-02 0.842E-02
RMM: 13 -0.161422810155E+04 0.11152E-03 -0.79694E-05 2246 0.609E-03 0.396E-02
RMM: 14 -0.161422809014E+04 0.11411E-04 -0.28127E-05 1630 0.333E-03 0.257E-02
RMM: 15 -0.161422808241E+04 0.77316E-05 -0.11994E-05 1379 0.212E-03
2659 T= 1574. E= -.14736117E+04 F= -.16142281E+04 E0= -.16142057E+04 EK= 0.58383E+02 SP= 0.82E+02 SK= 0.36E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161463127305E+04 -0.40318E+00 -0.12982E+00 2420 0.834E-01 0.665E-01
RMM: 2 -0.161471644597E+04 -0.85173E-01 -0.33643E-01 2910 0.302E-01 0.140E+00
RMM: 3 -0.161488131569E+04 -0.16487E+00 -0.56776E-02 2597 0.134E-01 0.293E+00
RMM: 4 -0.161476063931E+04 0.12068E+00 -0.31953E-02 2545 0.990E-02 0.131E+00
RMM: 5 -0.161473520325E+04 0.25436E-01 -0.13257E-02 2520 0.642E-02 0.145E+00
RMM: 6 -0.161466957282E+04 0.65630E-01 -0.55694E-03 2493 0.423E-02 0.625E-01
RMM: 7 -0.161466993490E+04 -0.36208E-03 -0.50283E-03 2582 0.384E-02 0.427E-01
RMM: 8 -0.161467548087E+04 -0.55460E-02 -0.35963E-03 2608 0.308E-02 0.494E-01
RMM: 9 -0.161466608357E+04 0.93973E-02 -0.19208E-03 2533 0.243E-02 0.200E-01
RMM: 10 -0.161466574012E+04 0.34345E-03 -0.10754E-03 2491 0.210E-02 0.179E-01
RMM: 11 -0.161466547493E+04 0.26519E-03 -0.58093E-04 2461 0.161E-02 0.118E-01
RMM: 12 -0.161466530674E+04 0.16819E-03 -0.21672E-04 2328 0.101E-02 0.594E-02
RMM: 13 -0.161466526654E+04 0.40206E-04 -0.61659E-05 2105 0.529E-03 0.336E-02
RMM: 14 -0.161466525860E+04 0.79358E-05 -0.24081E-05 1571 0.292E-03
2660 T= 1575. E= -.14736433E+04 F= -.16146653E+04 E0= -.16146437E+04 EK= 0.58421E+02 SP= 0.83E+02 SK= 0.54E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161476390900E+04 -0.98642E-01 -0.13555E+00 2420 0.846E-01 0.663E-01
RMM: 2 -0.161492991358E+04 -0.16600E+00 -0.35467E-01 2898 0.312E-01 0.207E+00
RMM: 3 -0.161490153358E+04 0.28380E-01 -0.58463E-02 2593 0.136E-01 0.209E+00
RMM: 4 -0.161494897353E+04 -0.47440E-01 -0.45240E-02 2544 0.113E-01 0.187E+00
RMM: 5 -0.161491437097E+04 0.34603E-01 -0.19858E-02 2473 0.811E-02 0.194E+00
RMM: 6 -0.161480387696E+04 0.11049E+00 -0.69906E-03 2486 0.496E-02 0.580E-01
RMM: 7 -0.161480524520E+04 -0.13682E-02 -0.53021E-03 2570 0.394E-02 0.386E-01
RMM: 8 -0.161480766025E+04 -0.24150E-02 -0.37925E-03 2583 0.307E-02 0.469E-01
RMM: 9 -0.161480024970E+04 0.74105E-02 -0.18323E-03 2497 0.257E-02 0.219E-01
RMM: 10 -0.161480018417E+04 0.65533E-04 -0.11981E-03 2507 0.215E-02 0.178E-01
RMM: 11 -0.161479989752E+04 0.28665E-03 -0.72483E-04 2502 0.169E-02 0.137E-01
RMM: 12 -0.161479953268E+04 0.36483E-03 -0.27558E-04 2420 0.110E-02 0.746E-02
RMM: 13 -0.161479945095E+04 0.81737E-04 -0.89055E-05 2252 0.619E-03 0.419E-02
RMM: 14 -0.161479943141E+04 0.19541E-04 -0.38504E-05 1693 0.374E-03 0.267E-02
RMM: 15 -0.161479942556E+04 0.58452E-05 -0.15989E-05 1411 0.248E-03
2661 T= 1566. E= -.14736573E+04 F= -.16147994E+04 E0= -.16147798E+04 EK= 0.58103E+02 SP= 0.83E+02 SK= 0.73E-01
Information: wavefunction orthogonal band 1205 0.8928
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161446375755E+04 0.33567E+00 -0.14743E+00 2420 0.876E-01 0.656E-01
RMM: 2 -0.161459336628E+04 -0.12961E+00 -0.37984E-01 2901 0.327E-01 0.175E+00
RMM: 3 -0.161462208222E+04 -0.28716E-01 -0.60779E-02 2593 0.139E-01 0.215E+00
RMM: 4 -0.161506189398E+04 -0.43981E+00 -0.56887E-02 2514 0.125E-01 0.470E+00
RMM: 5 -0.161455740974E+04 0.50448E+00 -0.29869E-02 2509 0.100E-01 0.110E+00
RMM: 6 -0.161450881947E+04 0.48590E-01 -0.10956E-02 2482 0.657E-02 0.484E-01
RMM: 7 -0.161450578403E+04 0.30354E-02 -0.53803E-03 2508 0.418E-02 0.425E-01
RMM: 8 -0.161450427762E+04 0.15064E-02 -0.24638E-03 2454 0.311E-02 0.339E-01
RMM: 9 -0.161451228519E+04 -0.80076E-02 -0.26625E-03 2626 0.255E-02 0.420E-01
RMM: 10 -0.161450311826E+04 0.91669E-02 -0.18056E-03 2605 0.222E-02 0.220E-01
RMM: 11 -0.161450251194E+04 0.60631E-03 -0.83173E-04 2487 0.185E-02 0.117E-01
RMM: 12 -0.161450235233E+04 0.15961E-03 -0.35291E-04 2450 0.121E-02 0.817E-02
RMM: 13 -0.161450214741E+04 0.20493E-03 -0.11450E-04 2314 0.686E-03 0.406E-02
RMM: 14 -0.161450211039E+04 0.37016E-04 -0.39940E-05 1769 0.404E-03 0.273E-02
RMM: 15 -0.161450210060E+04 0.97928E-05 -0.18287E-05 1445 0.260E-03
2662 T= 1545. E= -.14736468E+04 F= -.16145021E+04 E0= -.16144832E+04 EK= 0.57320E+02 SP= 0.83E+02 SK= 0.91E-01
Information: wavefunction orthogonal band 1209 0.8975
Information: wavefunction orthogonal band 1210 0.8725
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161392658780E+04 0.57552E+00 -0.14958E+00 2420 0.886E-01 0.625E-01
RMM: 2 -0.161411582144E+04 -0.18923E+00 -0.38424E-01 2886 0.331E-01 0.220E+00
RMM: 3 -0.161403811969E+04 0.77702E-01 -0.61600E-02 2590 0.141E-01 0.177E+00
RMM: 4 -0.161445435390E+04 -0.41623E+00 -0.57401E-02 2534 0.124E-01 0.439E+00
RMM: 5 -0.161405688257E+04 0.39747E+00 -0.32721E-02 2527 0.100E-01 0.134E+00
RMM: 6 -0.161397423254E+04 0.82650E-01 -0.13174E-02 2480 0.703E-02 0.625E-01
RMM: 7 -0.161396691924E+04 0.73133E-02 -0.56219E-03 2500 0.439E-02 0.360E-01
RMM: 8 -0.161396761098E+04 -0.69174E-03 -0.28532E-03 2512 0.314E-02 0.312E-01
RMM: 9 -0.161397310586E+04 -0.54949E-02 -0.25856E-03 2589 0.267E-02 0.424E-01
RMM: 10 -0.161396657162E+04 0.65342E-02 -0.16339E-03 2579 0.209E-02 0.213E-01
RMM: 11 -0.161396566412E+04 0.90751E-03 -0.99980E-04 2541 0.189E-02 0.155E-01
RMM: 12 -0.161396515321E+04 0.51090E-03 -0.39001E-04 2445 0.126E-02 0.849E-02
RMM: 13 -0.161396504112E+04 0.11210E-03 -0.11869E-04 2297 0.742E-03 0.420E-02
RMM: 14 -0.161396502911E+04 0.12005E-04 -0.43670E-05 1787 0.410E-03 0.331E-02
RMM: 15 -0.161396501467E+04 0.14445E-04 -0.18930E-05 1471 0.270E-03 0.193E-02
RMM: 16 -0.161396501151E+04 0.31544E-05 -0.88699E-06 1374 0.188E-03
2663 T= 1517. E= -.14736298E+04 F= -.16139650E+04 E0= -.16139451E+04 EK= 0.56268E+02 SP= 0.84E+02 SK= 0.10E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161342272562E+04 0.54229E+00 -0.14785E+00 2421 0.878E-01 0.591E-01
RMM: 2 -0.161349031569E+04 -0.67590E-01 -0.38575E-01 2916 0.327E-01 0.100E+00
RMM: 3 -0.161368900976E+04 -0.19869E+00 -0.59633E-02 2610 0.137E-01 0.292E+00
RMM: 4 -0.161372714535E+04 -0.38136E-01 -0.41311E-02 2530 0.109E-01 0.263E+00
RMM: 5 -0.161352769437E+04 0.19945E+00 -0.18070E-02 2487 0.790E-02 0.159E+00
RMM: 6 -0.161346828882E+04 0.59406E-01 -0.10797E-02 2503 0.603E-02 0.552E-01
RMM: 7 -0.161346824689E+04 0.41928E-04 -0.48835E-03 2544 0.392E-02 0.379E-01
RMM: 8 -0.161347305573E+04 -0.48088E-02 -0.37756E-03 2569 0.302E-02 0.518E-01
RMM: 9 -0.161346326102E+04 0.97947E-02 -0.18894E-03 2504 0.256E-02 0.252E-01
RMM: 10 -0.161346277596E+04 0.48506E-03 -0.12024E-03 2518 0.215E-02 0.161E-01
RMM: 11 -0.161346273936E+04 0.36607E-04 -0.71894E-04 2471 0.176E-02 0.126E-01
RMM: 12 -0.161346250279E+04 0.23656E-03 -0.30815E-04 2441 0.117E-02 0.911E-02
RMM: 13 -0.161346238344E+04 0.11935E-03 -0.98455E-05 2281 0.677E-03 0.404E-02
RMM: 14 -0.161346236056E+04 0.22882E-04 -0.36286E-05 1699 0.376E-03 0.206E-02
RMM: 15 -0.161346235889E+04 0.16659E-05 -0.13507E-05 1376 0.230E-03
2664 T= 1489. E= -.14736166E+04 F= -.16134624E+04 E0= -.16134412E+04 EK= 0.55242E+02 SP= 0.85E+02 SK= 0.10E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161303799915E+04 0.42436E+00 -0.14414E+00 2420 0.858E-01 0.654E-01
RMM: 2 -0.161312556158E+04 -0.87562E-01 -0.39012E-01 2917 0.322E-01 0.136E+00
RMM: 3 -0.161325310075E+04 -0.12754E+00 -0.58306E-02 2605 0.136E-01 0.271E+00
RMM: 4 -0.161321757879E+04 0.35522E-01 -0.38085E-02 2529 0.106E-01 0.170E+00
RMM: 5 -0.161319534108E+04 0.22238E-01 -0.17437E-02 2495 0.751E-02 0.191E+00
RMM: 6 -0.161308258223E+04 0.11276E+00 -0.89107E-03 2503 0.541E-02 0.485E-01
RMM: 7 -0.161308101234E+04 0.15699E-02 -0.53384E-03 2557 0.409E-02 0.368E-01
RMM: 8 -0.161309122489E+04 -0.10213E-01 -0.34570E-03 2555 0.303E-02 0.533E-01
RMM: 9 -0.161307970858E+04 0.11516E-01 -0.20456E-03 2540 0.245E-02 0.252E-01
RMM: 10 -0.161307858859E+04 0.11200E-02 -0.10972E-03 2491 0.210E-02 0.164E-01
RMM: 11 -0.161307836518E+04 0.22341E-03 -0.60182E-04 2443 0.165E-02 0.107E-01
RMM: 12 -0.161307826626E+04 0.98919E-04 -0.23529E-04 2352 0.107E-02 0.798E-02
RMM: 13 -0.161307818841E+04 0.77849E-04 -0.70561E-05 2170 0.559E-03 0.406E-02
RMM: 14 -0.161307816843E+04 0.19984E-04 -0.29449E-05 1631 0.336E-03 0.206E-02
RMM: 15 -0.161307816564E+04 0.27878E-05 -0.11617E-05 1376 0.214E-03
2665 T= 1465. E= -.14736259E+04 F= -.16130782E+04 E0= -.16130554E+04 EK= 0.54331E+02 SP= 0.85E+02 SK= 0.95E-01
Information: wavefunction orthogonal band 1208 0.8857
Information: wavefunction orthogonal band 1210 0.8717
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161263907118E+04 0.43910E+00 -0.14061E+00 2420 0.848E-01 0.639E-01
RMM: 2 -0.161269858975E+04 -0.59519E-01 -0.36688E-01 2917 0.314E-01 0.106E+00
RMM: 3 -0.161303618852E+04 -0.33760E+00 -0.64885E-02 2578 0.141E-01 0.389E+00
RMM: 4 -0.161291198406E+04 0.12420E+00 -0.41467E-02 2495 0.117E-01 0.347E+00
RMM: 5 -0.161274758479E+04 0.16440E+00 -0.20869E-02 2496 0.859E-02 0.114E+00
RMM: 6 -0.161269082622E+04 0.56759E-01 -0.94883E-03 2516 0.577E-02 0.537E-01
RMM: 7 -0.161267998549E+04 0.10841E-01 -0.46414E-03 2466 0.413E-02 0.394E-01
RMM: 8 -0.161268277843E+04 -0.27929E-02 -0.23588E-03 2475 0.291E-02 0.390E-01
RMM: 9 -0.161268024453E+04 0.25339E-02 -0.17844E-03 2559 0.218E-02 0.286E-01
RMM: 10 -0.161267839011E+04 0.18544E-02 -0.13685E-03 2580 0.194E-02 0.196E-01
RMM: 11 -0.161267738527E+04 0.10048E-02 -0.70032E-04 2488 0.169E-02 0.127E-01
RMM: 12 -0.161267721462E+04 0.17065E-03 -0.27333E-04 2419 0.111E-02 0.726E-02
RMM: 13 -0.161267711103E+04 0.10359E-03 -0.93714E-05 2302 0.612E-03 0.397E-02
RMM: 14 -0.161267708654E+04 0.24494E-04 -0.34769E-05 1673 0.347E-03 0.267E-02
RMM: 15 -0.161267707587E+04 0.10670E-04 -0.14493E-05 1388 0.238E-03 0.166E-02
RMM: 16 -0.161267707432E+04 0.15410E-05 -0.74780E-06 1371 0.168E-03
2666 T= 1441. E= -.14736356E+04 F= -.16126771E+04 E0= -.16126515E+04 EK= 0.53442E+02 SP= 0.86E+02 SK= 0.79E-01
Information: wavefunction orthogonal band 1201 0.8733
Information: wavefunction orthogonal band 1207 0.8779
Information: wavefunction orthogonal band 1209 0.8905
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161212525662E+04 0.55182E+00 -0.13544E+00 2420 0.849E-01 0.630E-01
RMM: 2 -0.161227156013E+04 -0.14630E+00 -0.33120E-01 2884 0.308E-01 0.191E+00
RMM: 3 -0.161229926236E+04 -0.27702E-01 -0.59702E-02 2596 0.136E-01 0.247E+00
RMM: 4 -0.161240752852E+04 -0.10827E+00 -0.48436E-02 2508 0.119E-01 0.370E+00
RMM: 5 -0.161245390965E+04 -0.46381E-01 -0.44177E-02 2612 0.103E-01 0.232E+00
RMM: 6 -0.161217280782E+04 0.28110E+00 -0.18051E-02 2506 0.789E-02 0.666E-01
RMM: 7 -0.161216220016E+04 0.10608E-01 -0.83352E-03 2516 0.522E-02 0.373E-01
RMM: 8 -0.161217818870E+04 -0.15989E-01 -0.66798E-03 2624 0.375E-02 0.649E-01
RMM: 9 -0.161216011286E+04 0.18076E-01 -0.35084E-03 2541 0.322E-02 0.309E-01
RMM: 10 -0.161215967728E+04 0.43558E-03 -0.18717E-03 2528 0.254E-02 0.238E-01
RMM: 11 -0.161215976579E+04 -0.88509E-04 -0.10985E-03 2518 0.199E-02 0.190E-01
RMM: 12 -0.161215867226E+04 0.10935E-02 -0.50242E-04 2462 0.143E-02 0.103E-01
RMM: 13 -0.161215852921E+04 0.14306E-03 -0.16392E-04 2328 0.867E-03 0.612E-02
RMM: 14 -0.161215845785E+04 0.71361E-04 -0.60746E-05 2053 0.497E-03 0.298E-02
RMM: 15 -0.161215844784E+04 0.10006E-04 -0.25426E-05 1584 0.304E-03 0.237E-02
RMM: 16 -0.161215843879E+04 0.90503E-05 -0.11081E-05 1376 0.210E-03
2667 T= 1416. E= -.14736233E+04 F= -.16121584E+04 E0= -.16121307E+04 EK= 0.52518E+02 SP= 0.86E+02 SK= 0.58E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161151044063E+04 0.64801E+00 -0.13265E+00 2420 0.840E-01 0.616E-01
RMM: 2 -0.161172498063E+04 -0.21454E+00 -0.32502E-01 2865 0.307E-01 0.237E+00
RMM: 3 -0.161161259872E+04 0.11238E+00 -0.57063E-02 2601 0.134E-01 0.189E+00
RMM: 4 -0.161170764155E+04 -0.95043E-01 -0.50188E-02 2550 0.116E-01 0.223E+00
RMM: 5 -0.161179162680E+04 -0.83985E-01 -0.31147E-02 2540 0.954E-02 0.282E+00
RMM: 6 -0.161155381391E+04 0.23781E+00 -0.13408E-02 2487 0.680E-02 0.622E-01
RMM: 7 -0.161154871567E+04 0.50982E-02 -0.60898E-03 2525 0.463E-02 0.370E-01
RMM: 8 -0.161155540188E+04 -0.66862E-02 -0.43273E-03 2593 0.312E-02 0.543E-01
RMM: 9 -0.161154450549E+04 0.10896E-01 -0.22353E-03 2507 0.276E-02 0.250E-01
RMM: 10 -0.161154453385E+04 -0.28367E-04 -0.14020E-03 2540 0.222E-02 0.202E-01
RMM: 11 -0.161154456721E+04 -0.33361E-04 -0.77924E-04 2492 0.174E-02 0.175E-01
RMM: 12 -0.161154380331E+04 0.76390E-03 -0.34121E-04 2446 0.120E-02 0.785E-02
RMM: 13 -0.161154368214E+04 0.12117E-03 -0.10810E-04 2294 0.712E-03 0.363E-02
RMM: 14 -0.161154366775E+04 0.14389E-04 -0.38973E-05 1716 0.389E-03 0.227E-02
RMM: 15 -0.161154366194E+04 0.58076E-05 -0.14822E-05 1387 0.245E-03
2668 T= 1390. E= -.14736171E+04 F= -.16115437E+04 E0= -.16115163E+04 EK= 0.51570E+02 SP= 0.86E+02 SK= 0.35E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161083400418E+04 0.70966E+00 -0.13182E+00 2420 0.837E-01 0.613E-01
RMM: 2 -0.161088302458E+04 -0.49020E-01 -0.31786E-01 2873 0.306E-01 0.928E-01
RMM: 3 -0.161120275324E+04 -0.31973E+00 -0.66296E-02 2556 0.143E-01 0.347E+00
RMM: 4 -0.161116978232E+04 0.32971E-01 -0.47457E-02 2501 0.121E-01 0.405E+00
RMM: 5 -0.161102280791E+04 0.14697E+00 -0.25874E-02 2515 0.918E-02 0.188E+00
RMM: 6 -0.161088393847E+04 0.13887E+00 -0.12251E-02 2501 0.674E-02 0.725E-01
RMM: 7 -0.161087001031E+04 0.13928E-01 -0.50763E-03 2472 0.447E-02 0.339E-01
RMM: 8 -0.161088305148E+04 -0.13041E-01 -0.44239E-03 2580 0.334E-02 0.629E-01
RMM: 9 -0.161086796253E+04 0.15089E-01 -0.23161E-03 2534 0.265E-02 0.205E-01
RMM: 10 -0.161086816932E+04 -0.20680E-03 -0.13314E-03 2531 0.211E-02 0.216E-01
RMM: 11 -0.161086783422E+04 0.33510E-03 -0.76811E-04 2492 0.174E-02 0.146E-01
RMM: 12 -0.161086743475E+04 0.39948E-03 -0.41072E-04 2470 0.130E-02 0.910E-02
RMM: 13 -0.161086731603E+04 0.11872E-03 -0.13694E-04 2311 0.775E-03 0.533E-02
RMM: 14 -0.161086724180E+04 0.74225E-04 -0.53019E-05 1927 0.430E-03 0.307E-02
RMM: 15 -0.161086722430E+04 0.17505E-04 -0.20350E-05 1503 0.278E-03 0.219E-02
RMM: 16 -0.161086721953E+04 0.47716E-05 -0.92983E-06 1373 0.192E-03
2669 T= 1366. E= -.14735993E+04 F= -.16108672E+04 E0= -.16108429E+04 EK= 0.50671E+02 SP= 0.87E+02 SK= 0.15E-01
Information: wavefunction orthogonal band 1207 0.8980
Information: wavefunction orthogonal band 1210 0.8990
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161027408358E+04 0.59314E+00 -0.13517E+00 2420 0.854E-01 0.635E-01
RMM: 2 -0.161037378058E+04 -0.99697E-01 -0.32492E-01 2878 0.310E-01 0.177E+00
RMM: 3 -0.161044886855E+04 -0.75088E-01 -0.54541E-02 2601 0.132E-01 0.244E+00
RMM: 4 -0.161053186887E+04 -0.83000E-01 -0.41749E-02 2628 0.103E-01 0.180E+00
RMM: 5 -0.161040957460E+04 0.12229E+00 -0.19904E-02 2502 0.750E-02 0.225E+00
RMM: 6 -0.161031465832E+04 0.94916E-01 -0.13114E-02 2550 0.636E-02 0.669E-01
RMM: 7 -0.161031045434E+04 0.42040E-02 -0.51915E-03 2492 0.439E-02 0.369E-01
RMM: 8 -0.161031854688E+04 -0.80925E-02 -0.39079E-03 2552 0.330E-02 0.463E-01
RMM: 9 -0.161030975481E+04 0.87921E-02 -0.23780E-03 2548 0.255E-02 0.321E-01
RMM: 10 -0.161030788598E+04 0.18688E-02 -0.13766E-03 2514 0.225E-02 0.210E-01
RMM: 11 -0.161030787998E+04 0.60062E-05 -0.79447E-04 2504 0.179E-02 0.144E-01
RMM: 12 -0.161030743438E+04 0.44560E-03 -0.39391E-04 2459 0.125E-02 0.852E-02
RMM: 13 -0.161030731403E+04 0.12035E-03 -0.13259E-04 2301 0.763E-03 0.548E-02
RMM: 14 -0.161030725533E+04 0.58695E-04 -0.40667E-05 1748 0.419E-03 0.272E-02
RMM: 15 -0.161030724666E+04 0.86747E-05 -0.21437E-05 1517 0.262E-03
2670 T= 1348. E= -.14735717E+04 F= -.16103072E+04 E0= -.16102867E+04 EK= 0.50013E+02 SP= 0.87E+02 SK= 0.17E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161009875458E+04 0.20850E+00 -0.13532E+00 2421 0.848E-01 0.620E-01
RMM: 2 -0.161021974434E+04 -0.12099E+00 -0.34299E-01 2897 0.310E-01 0.196E+00
RMM: 3 -0.161022694233E+04 -0.71980E-02 -0.52376E-02 2611 0.130E-01 0.204E+00
RMM: 4 -0.161031850313E+04 -0.91561E-01 -0.34884E-02 2637 0.950E-02 0.165E+00
RMM: 5 -0.161020545726E+04 0.11305E+00 -0.15660E-02 2488 0.673E-02 0.184E+00
RMM: 6 -0.161014134584E+04 0.64111E-01 -0.10877E-02 2557 0.571E-02 0.651E-01
RMM: 7 -0.161013671007E+04 0.46358E-02 -0.57162E-03 2508 0.446E-02 0.385E-01
RMM: 8 -0.161013649101E+04 0.21906E-03 -0.25672E-03 2459 0.312E-02 0.364E-01
RMM: 9 -0.161014130500E+04 -0.48140E-02 -0.28401E-03 2634 0.283E-02 0.439E-01
RMM: 10 -0.161013558538E+04 0.57196E-02 -0.20560E-03 2607 0.239E-02 0.235E-01
RMM: 11 -0.161013427094E+04 0.13144E-02 -0.86803E-04 2490 0.183E-02 0.147E-01
RMM: 12 -0.161013383389E+04 0.43705E-03 -0.33613E-04 2401 0.117E-02 0.886E-02
RMM: 13 -0.161013366077E+04 0.17312E-03 -0.11112E-04 2295 0.695E-03 0.401E-02
RMM: 14 -0.161013362973E+04 0.31039E-04 -0.37732E-05 1734 0.382E-03 0.273E-02
RMM: 15 -0.161013361256E+04 0.17172E-04 -0.14867E-05 1404 0.242E-03 0.188E-02
RMM: 16 -0.161013360730E+04 0.52554E-05 -0.67444E-06 1365 0.166E-03
2671 T= 1344. E= -.14735678E+04 F= -.16101336E+04 E0= -.16101156E+04 EK= 0.49844E+02 SP= 0.87E+02 SK= 0.19E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161040943488E+04 -0.27582E+00 -0.13155E+00 2421 0.814E-01 0.552E-01
RMM: 2 -0.161046791673E+04 -0.58482E-01 -0.36333E-01 2919 0.305E-01 0.954E-01
RMM: 3 -0.161064593601E+04 -0.17802E+00 -0.51557E-02 2627 0.127E-01 0.296E+00
RMM: 4 -0.161064652495E+04 -0.58894E-03 -0.32994E-02 2531 0.987E-02 0.211E+00
RMM: 5 -0.161052550341E+04 0.12102E+00 -0.15422E-02 2494 0.710E-02 0.156E+00
RMM: 6 -0.161045042032E+04 0.75083E-01 -0.87960E-03 2506 0.544E-02 0.481E-01
RMM: 7 -0.161045427233E+04 -0.38520E-02 -0.50504E-03 2529 0.405E-02 0.446E-01
RMM: 8 -0.161045681470E+04 -0.25424E-02 -0.36632E-03 2586 0.298E-02 0.540E-01
RMM: 9 -0.161044879749E+04 0.80172E-02 -0.24155E-03 2573 0.264E-02 0.259E-01
RMM: 10 -0.161044768997E+04 0.11075E-02 -0.11940E-03 2507 0.215E-02 0.181E-01
RMM: 11 -0.161044756867E+04 0.12130E-03 -0.65002E-04 2468 0.167E-02 0.134E-01
RMM: 12 -0.161044735262E+04 0.21605E-03 -0.30923E-04 2431 0.112E-02 0.787E-02
RMM: 13 -0.161044712185E+04 0.23077E-03 -0.97328E-05 2292 0.650E-03 0.444E-02
RMM: 14 -0.161044708411E+04 0.37736E-04 -0.30697E-05 1656 0.361E-03 0.201E-02
RMM: 15 -0.161044708230E+04 0.18091E-05 -0.11276E-05 1378 0.212E-03
2672 T= 1355. E= -.14735778E+04 F= -.16104471E+04 E0= -.16104285E+04 EK= 0.50277E+02 SP= 0.87E+02 SK= 0.16E-01
Information: wavefunction orthogonal band 1201 0.8990
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161112647010E+04 -0.67939E+00 -0.13410E+00 2420 0.820E-01 0.561E-01
RMM: 2 -0.161120269198E+04 -0.76222E-01 -0.37504E-01 2920 0.311E-01 0.115E+00
RMM: 3 -0.161132242968E+04 -0.11974E+00 -0.52853E-02 2645 0.128E-01 0.265E+00
RMM: 4 -0.161129885104E+04 0.23579E-01 -0.36033E-02 2504 0.104E-01 0.187E+00
RMM: 5 -0.161133310844E+04 -0.34257E-01 -0.21536E-02 2528 0.809E-02 0.239E+00
RMM: 6 -0.161117131427E+04 0.16179E+00 -0.10679E-02 2499 0.604E-02 0.550E-01
RMM: 7 -0.161116688432E+04 0.44300E-02 -0.42982E-03 2486 0.416E-02 0.355E-01
RMM: 8 -0.161116579306E+04 0.10913E-02 -0.18291E-03 2434 0.271E-02 0.249E-01
RMM: 9 -0.161116572599E+04 0.67061E-04 -0.13638E-03 2521 0.223E-02 0.183E-01
RMM: 10 -0.161116638576E+04 -0.65977E-03 -0.10293E-03 2544 0.187E-02 0.217E-01
RMM: 11 -0.161116666791E+04 -0.28215E-03 -0.78675E-04 2589 0.151E-02 0.228E-01
RMM: 12 -0.161116540876E+04 0.12592E-02 -0.45762E-04 2537 0.108E-02 0.111E-01
RMM: 13 -0.161116479021E+04 0.61854E-03 -0.13607E-04 2316 0.764E-03 0.400E-02
RMM: 14 -0.161116478175E+04 0.84670E-05 -0.41151E-05 1750 0.405E-03
2673 T= 1381. E= -.14735885E+04 F= -.16111648E+04 E0= -.16111435E+04 EK= 0.51237E+02 SP= 0.86E+02 SK= 0.40E-01
Information: wavefunction orthogonal band 1208 0.8659
Information: wavefunction orthogonal band 1210 0.8779
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161211389945E+04 -0.94911E+00 -0.14276E+00 2420 0.865E-01 0.657E-01
RMM: 2 -0.161226663270E+04 -0.15273E+00 -0.37992E-01 2894 0.319E-01 0.216E+00
RMM: 3 -0.161224866916E+04 0.17964E-01 -0.57815E-02 2611 0.136E-01 0.217E+00
RMM: 4 -0.161227029600E+04 -0.21627E-01 -0.42080E-02 2524 0.112E-01 0.193E+00
RMM: 5 -0.161229380908E+04 -0.23513E-01 -0.23046E-02 2513 0.856E-02 0.221E+00
RMM: 6 -0.161217440242E+04 0.11941E+00 -0.11481E-02 2501 0.601E-02 0.884E-01
RMM: 7 -0.161215294877E+04 0.21454E-01 -0.42701E-03 2458 0.438E-02 0.305E-01
RMM: 8 -0.161217009419E+04 -0.17145E-01 -0.45280E-03 2583 0.339E-02 0.606E-01
RMM: 9 -0.161215467754E+04 0.15417E-01 -0.28948E-03 2590 0.276E-02 0.278E-01
RMM: 10 -0.161215329453E+04 0.13830E-02 -0.15545E-03 2551 0.221E-02 0.202E-01
RMM: 11 -0.161215292125E+04 0.37328E-03 -0.10483E-03 2548 0.182E-02 0.198E-01
RMM: 12 -0.161215197383E+04 0.94742E-03 -0.37500E-04 2424 0.132E-02 0.676E-02
RMM: 13 -0.161215192142E+04 0.52404E-04 -0.11968E-04 2306 0.717E-03 0.460E-02
RMM: 14 -0.161215189283E+04 0.28590E-04 -0.41825E-05 1765 0.400E-03 0.304E-02
RMM: 15 -0.161215188276E+04 0.10077E-04 -0.15576E-05 1432 0.242E-03 0.169E-02
RMM: 16 -0.161215188110E+04 0.16549E-05 -0.73874E-06 1368 0.165E-03
2674 T= 1417. E= -.14736001E+04 F= -.16121519E+04 E0= -.16121281E+04 EK= 0.52572E+02 SP= 0.86E+02 SK= 0.65E-01
Information: wavefunction orthogonal band 1209 0.8897
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161320917803E+04 -0.10573E+01 -0.14837E+00 2420 0.887E-01 0.688E-01
RMM: 2 -0.161327385669E+04 -0.64679E-01 -0.39398E-01 2910 0.322E-01 0.118E+00
RMM: 3 -0.161360792791E+04 -0.33407E+00 -0.70449E-02 2548 0.149E-01 0.390E+00
RMM: 4 -0.161400046605E+04 -0.39254E+00 -0.57723E-02 2538 0.128E-01 0.506E+00
RMM: 5 -0.161327531179E+04 0.72515E+00 -0.29456E-02 2488 0.102E-01 0.109E+00
RMM: 6 -0.161326516284E+04 0.10149E-01 -0.12825E-02 2513 0.695E-02 0.562E-01
RMM: 7 -0.161325615762E+04 0.90052E-02 -0.51150E-03 2485 0.401E-02 0.519E-01
RMM: 8 -0.161325498195E+04 0.11757E-02 -0.23865E-03 2459 0.299E-02 0.372E-01
RMM: 9 -0.161325425189E+04 0.73007E-03 -0.19246E-03 2583 0.216E-02 0.342E-01
RMM: 10 -0.161325112741E+04 0.31245E-02 -0.14271E-03 2557 0.221E-02 0.236E-01
RMM: 11 -0.161325132236E+04 -0.19495E-03 -0.12619E-03 2613 0.203E-02 0.211E-01
RMM: 12 -0.161325032646E+04 0.99590E-03 -0.59965E-04 2497 0.152E-02 0.106E-01
RMM: 13 -0.161325009587E+04 0.23060E-03 -0.17437E-04 2310 0.892E-03 0.498E-02
RMM: 14 -0.161325007180E+04 0.24063E-04 -0.55972E-05 1992 0.472E-03 0.289E-02
RMM: 15 -0.161325006521E+04 0.65933E-05 -0.26702E-05 1599 0.289E-03
2675 T= 1458. E= -.14736229E+04 F= -.16132501E+04 E0= -.16132242E+04 EK= 0.54090E+02 SP= 0.85E+02 SK= 0.84E-01
Information: wavefunction orthogonal band 1203 0.8658
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161417902315E+04 -0.92895E+00 -0.15113E+00 2420 0.911E-01 0.706E-01
RMM: 2 -0.161421678188E+04 -0.37759E-01 -0.38772E-01 2914 0.323E-01 0.398E-01
RMM: 3 -0.161572227012E+04 -0.15055E+01 -0.12035E-01 2584 0.179E-01 0.749E+00
RMM: 4 -0.161430405727E+04 0.14182E+01 -0.55058E-02 2456 0.141E-01 0.143E+00
RMM: 5 -0.161430033223E+04 0.37250E-02 -0.23096E-02 2566 0.883E-02 0.194E+00
RMM: 6 -0.161423732018E+04 0.63012E-01 -0.12563E-02 2508 0.618E-02 0.905E-01
RMM: 7 -0.161422279873E+04 0.14521E-01 -0.59150E-03 2497 0.469E-02 0.466E-01
RMM: 8 -0.161422038398E+04 0.24147E-02 -0.19835E-03 2434 0.286E-02 0.240E-01
RMM: 9 -0.161422486609E+04 -0.44821E-02 -0.19859E-03 2589 0.228E-02 0.305E-01
RMM: 10 -0.161422221839E+04 0.26477E-02 -0.15434E-03 2616 0.191E-02 0.326E-01
RMM: 11 -0.161422028985E+04 0.19285E-02 -0.12642E-03 2616 0.205E-02 0.208E-01
RMM: 12 -0.161421986263E+04 0.42722E-03 -0.70371E-04 2558 0.158E-02 0.129E-01
RMM: 13 -0.161421945467E+04 0.40796E-03 -0.20413E-04 2353 0.960E-03 0.546E-02
RMM: 14 -0.161421943275E+04 0.21917E-04 -0.58447E-05 2076 0.513E-03 0.359E-02
RMM: 15 -0.161421942528E+04 0.74785E-05 -0.25298E-05 1592 0.295E-03
2676 T= 1497. E= -.14736446E+04 F= -.16142194E+04 E0= -.16141921E+04 EK= 0.55530E+02 SP= 0.85E+02 SK= 0.91E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161477470669E+04 -0.55527E+00 -0.15988E+00 2420 0.935E-01 0.821E-01
RMM: 2 -0.161483446882E+04 -0.59762E-01 -0.41145E-01 2898 0.334E-01 0.952E-01
RMM: 3 -0.161572135489E+04 -0.88689E+00 -0.10980E-01 2518 0.181E-01 0.583E+00
RMM: 4 -0.161498834523E+04 0.73301E+00 -0.61154E-02 2483 0.146E-01 0.189E+00
RMM: 5 -0.161522329214E+04 -0.23495E+00 -0.35275E-02 2570 0.103E-01 0.433E+00
RMM: 6 -0.161483465937E+04 0.38863E+00 -0.20320E-02 2505 0.820E-02 0.777E-01
RMM: 7 -0.161482288822E+04 0.11771E-01 -0.88280E-03 2481 0.597E-02 0.490E-01
RMM: 8 -0.161483400501E+04 -0.11117E-01 -0.58034E-03 2558 0.392E-02 0.645E-01
RMM: 9 -0.161482034640E+04 0.13659E-01 -0.32346E-03 2528 0.301E-02 0.308E-01
RMM: 10 -0.161481858708E+04 0.17593E-02 -0.12016E-03 2452 0.214E-02 0.185E-01
RMM: 11 -0.161481876846E+04 -0.18138E-03 -0.10016E-03 2516 0.189E-02 0.188E-01
RMM: 12 -0.161481845731E+04 0.31115E-03 -0.64925E-04 2522 0.153E-02 0.123E-01
RMM: 13 -0.161481788801E+04 0.56930E-03 -0.24112E-04 2415 0.102E-02 0.710E-02
RMM: 14 -0.161481782127E+04 0.66739E-04 -0.80845E-05 2228 0.594E-03 0.406E-02
RMM: 15 -0.161481781031E+04 0.10959E-04 -0.34956E-05 1653 0.356E-03 0.298E-02
RMM: 16 -0.161481780423E+04 0.60782E-05 -0.16417E-05 1441 0.251E-03
2677 T= 1526. E= -.14736537E+04 F= -.16148178E+04 E0= -.16147914E+04 EK= 0.56626E+02 SP= 0.84E+02 SK= 0.88E-01
Information: wavefunction orthogonal band 1205 0.8999
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161486085850E+04 -0.43048E-01 -0.16565E+00 2420 0.939E-01 0.782E-01
RMM: 2 -0.161490842175E+04 -0.47563E-01 -0.44295E-01 2924 0.342E-01 0.692E-01
RMM: 3 -0.161581638739E+04 -0.90797E+00 -0.11181E-01 2513 0.189E-01 0.708E+00
RMM: 4 -0.161529325042E+04 0.52314E+00 -0.68817E-02 2479 0.151E-01 0.362E+00
RMM: 5 -0.161507805493E+04 0.21520E+00 -0.32761E-02 2497 0.113E-01 0.231E+00
RMM: 6 -0.161493764336E+04 0.14041E+00 -0.15609E-02 2525 0.701E-02 0.884E-01
RMM: 7 -0.161491101896E+04 0.26624E-01 -0.82919E-03 2493 0.543E-02 0.490E-01
RMM: 8 -0.161491280328E+04 -0.17843E-02 -0.37468E-03 2497 0.362E-02 0.485E-01
RMM: 9 -0.161491283187E+04 -0.28590E-04 -0.24602E-03 2525 0.268E-02 0.360E-01
RMM: 10 -0.161490857813E+04 0.42537E-02 -0.16842E-03 2527 0.234E-02 0.214E-01
RMM: 11 -0.161490901209E+04 -0.43396E-03 -0.13109E-03 2589 0.200E-02 0.236E-01
RMM: 12 -0.161490755890E+04 0.14532E-02 -0.76514E-04 2534 0.165E-02 0.117E-01
RMM: 13 -0.161490734957E+04 0.20933E-03 -0.23818E-04 2410 0.103E-02 0.642E-02
RMM: 14 -0.161490728607E+04 0.63501E-04 -0.86892E-05 2269 0.584E-03 0.493E-02
RMM: 15 -0.161490727189E+04 0.14183E-04 -0.35549E-05 1669 0.363E-03 0.324E-02
RMM: 16 -0.161490726454E+04 0.73538E-05 -0.16791E-05 1427 0.264E-03
2678 T= 1542. E= -.14736504E+04 F= -.16149073E+04 E0= -.16148859E+04 EK= 0.57207E+02 SP= 0.84E+02 SK= 0.77E-01
Information: wavefunction orthogonal band 1208 0.8663
Information: wavefunction orthogonal band 1209 0.8768
Information: wavefunction orthogonal band 1210 0.8888
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161454201884E+04 0.36525E+00 -0.15679E+00 2420 0.924E-01 0.701E-01
RMM: 2 -0.161464725872E+04 -0.10524E+00 -0.39324E-01 2894 0.334E-01 0.172E+00
RMM: 3 -0.161481460001E+04 -0.16734E+00 -0.68055E-02 2589 0.146E-01 0.318E+00
RMM: 4 -0.161477082397E+04 0.43776E-01 -0.31880E-02 2512 0.103E-01 0.237E+00
RMM: 5 -0.161460714352E+04 0.16368E+00 -0.13754E-02 2476 0.694E-02 0.112E+00
RMM: 6 -0.161459633195E+04 0.10812E-01 -0.93376E-03 2542 0.548E-02 0.702E-01
RMM: 7 -0.161458613750E+04 0.10194E-01 -0.38504E-03 2477 0.359E-02 0.431E-01
RMM: 8 -0.161459186486E+04 -0.57274E-02 -0.37183E-03 2597 0.319E-02 0.501E-01
RMM: 9 -0.161458645411E+04 0.54107E-02 -0.29492E-03 2621 0.274E-02 0.367E-01
RMM: 10 -0.161458277423E+04 0.36799E-02 -0.17724E-03 2548 0.250E-02 0.223E-01
RMM: 11 -0.161458300219E+04 -0.22796E-03 -0.10860E-03 2516 0.206E-02 0.182E-01
RMM: 12 -0.161458249210E+04 0.51009E-03 -0.53869E-04 2482 0.145E-02 0.109E-01
RMM: 13 -0.161458211833E+04 0.37377E-03 -0.17350E-04 2355 0.867E-03 0.655E-02
RMM: 14 -0.161458206164E+04 0.56694E-04 -0.59245E-05 2083 0.509E-03 0.432E-02
RMM: 15 -0.161458204769E+04 0.13943E-04 -0.25543E-05 1591 0.322E-03 0.324E-02
RMM: 16 -0.161458203736E+04 0.10335E-04 -0.13001E-05 1375 0.234E-03 0.173E-02
RMM: 17 -0.161458203619E+04 0.11698E-05 -0.70096E-06 1372 0.168E-03
2679 T= 1546. E= -.14736210E+04 F= -.16145820E+04 E0= -.16145682E+04 EK= 0.57364E+02 SP= 0.84E+02 SK= 0.64E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161418654913E+04 0.39549E+00 -0.15707E+00 2421 0.930E-01 0.649E-01
RMM: 2 -0.161429624666E+04 -0.10970E+00 -0.38254E-01 2885 0.334E-01 0.173E+00
RMM: 3 -0.161441895570E+04 -0.12271E+00 -0.66638E-02 2612 0.144E-01 0.295E+00
RMM: 4 -0.161436156796E+04 0.57388E-01 -0.44061E-02 2503 0.118E-01 0.303E+00
RMM: 5 -0.161440506906E+04 -0.43501E-01 -0.27956E-02 2519 0.966E-02 0.223E+00
RMM: 6 -0.161424271535E+04 0.16235E+00 -0.10772E-02 2467 0.628E-02 0.752E-01
RMM: 7 -0.161422673430E+04 0.15981E-01 -0.51677E-03 2482 0.459E-02 0.384E-01
RMM: 8 -0.161422663675E+04 0.97551E-04 -0.27961E-03 2477 0.322E-02 0.364E-01
RMM: 9 -0.161422677042E+04 -0.13367E-03 -0.20845E-03 2531 0.272E-02 0.258E-01
RMM: 10 -0.161423239592E+04 -0.56255E-02 -0.25411E-03 2675 0.239E-02 0.385E-01
RMM: 11 -0.161422575993E+04 0.66360E-02 -0.17883E-03 2642 0.223E-02 0.243E-01
RMM: 12 -0.161422474008E+04 0.10198E-02 -0.65222E-04 2478 0.162E-02 0.114E-01
RMM: 13 -0.161422460416E+04 0.13592E-03 -0.19073E-04 2310 0.915E-03 0.602E-02
RMM: 14 -0.161422457043E+04 0.33724E-04 -0.63136E-05 2080 0.515E-03 0.382E-02
RMM: 15 -0.161422456045E+04 0.99831E-05 -0.30187E-05 1626 0.310E-03
2680 T= 1548. E= -.14735952E+04 F= -.16142246E+04 E0= -.16142171E+04 EK= 0.57442E+02 SP= 0.83E+02 SK= 0.51E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161417569195E+04 0.48878E-01 -0.14815E+00 2420 0.907E-01 0.675E-01
RMM: 2 -0.161441702689E+04 -0.24133E+00 -0.37957E-01 2885 0.327E-01 0.288E+00
RMM: 3 -0.161429174130E+04 0.12529E+00 -0.66190E-02 2589 0.145E-01 0.194E+00
RMM: 4 -0.161438739805E+04 -0.95657E-01 -0.49559E-02 2514 0.123E-01 0.347E+00
RMM: 5 -0.161445897945E+04 -0.71581E-01 -0.34810E-02 2543 0.103E-01 0.243E+00
RMM: 6 -0.161422838787E+04 0.23059E+00 -0.13642E-02 2477 0.703E-02 0.714E-01
RMM: 7 -0.161421569368E+04 0.12694E-01 -0.58317E-03 2480 0.487E-02 0.357E-01
RMM: 8 -0.161422462573E+04 -0.89321E-02 -0.46011E-03 2576 0.347E-02 0.444E-01
RMM: 9 -0.161421650730E+04 0.81184E-02 -0.31216E-03 2570 0.285E-02 0.377E-01
RMM: 10 -0.161421381999E+04 0.26873E-02 -0.17155E-03 2533 0.241E-02 0.210E-01
RMM: 11 -0.161421391536E+04 -0.95372E-04 -0.99976E-04 2505 0.195E-02 0.208E-01
RMM: 12 -0.161421310232E+04 0.81304E-03 -0.41646E-04 2435 0.135E-02 0.108E-01
RMM: 13 -0.161421294671E+04 0.15561E-03 -0.14188E-04 2297 0.815E-03 0.439E-02
RMM: 14 -0.161421292870E+04 0.18005E-04 -0.47180E-05 1814 0.429E-03 0.345E-02
RMM: 15 -0.161421291627E+04 0.12436E-04 -0.18394E-05 1484 0.270E-03 0.224E-02
RMM: 16 -0.161421291153E+04 0.47378E-05 -0.88112E-06 1363 0.186E-03
2681 T= 1558. E= -.14735885E+04 F= -.16142129E+04 E0= -.16142098E+04 EK= 0.57803E+02 SP= 0.83E+02 SK= 0.39E-01
Information: wavefunction orthogonal band 1208 0.8754
Information: wavefunction orthogonal band 1210 0.8749
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161459816299E+04 -0.38525E+00 -0.13977E+00 2420 0.880E-01 0.660E-01
RMM: 2 -0.161466010331E+04 -0.61940E-01 -0.35722E-01 2904 0.313E-01 0.122E+00
RMM: 3 -0.161491752599E+04 -0.25742E+00 -0.62200E-02 2556 0.141E-01 0.355E+00
RMM: 4 -0.161511888283E+04 -0.20136E+00 -0.56430E-02 2572 0.121E-01 0.429E+00
RMM: 5 -0.161470411902E+04 0.41476E+00 -0.28760E-02 2513 0.961E-02 0.126E+00
RMM: 6 -0.161465746409E+04 0.46655E-01 -0.13612E-02 2528 0.666E-02 0.743E-01
RMM: 7 -0.161463949610E+04 0.17968E-01 -0.75745E-03 2513 0.484E-02 0.405E-01
RMM: 8 -0.161464740628E+04 -0.79102E-02 -0.47504E-03 2544 0.365E-02 0.599E-01
RMM: 9 -0.161463591471E+04 0.11492E-01 -0.25661E-03 2514 0.283E-02 0.274E-01
RMM: 10 -0.161463453824E+04 0.13765E-02 -0.11194E-03 2448 0.220E-02 0.157E-01
RMM: 11 -0.161463474940E+04 -0.21116E-03 -0.66773E-04 2457 0.171E-02 0.165E-01
RMM: 12 -0.161463439897E+04 0.35043E-03 -0.33402E-04 2435 0.124E-02 0.839E-02
RMM: 13 -0.161463433492E+04 0.64048E-04 -0.11489E-04 2301 0.719E-03 0.525E-02
RMM: 14 -0.161463429768E+04 0.37237E-04 -0.51629E-05 1852 0.416E-03 0.343E-02
RMM: 15 -0.161463428282E+04 0.14858E-04 -0.18871E-05 1472 0.264E-03 0.212E-02
RMM: 16 -0.161463427515E+04 0.76713E-05 -0.81165E-06 1371 0.181E-03
2682 T= 1577. E= -.14736107E+04 F= -.16146343E+04 E0= -.16146340E+04 EK= 0.58516E+02 SP= 0.82E+02 SK= 0.25E-01
Information: wavefunction orthogonal band 1209 0.8958
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161516931372E+04 -0.53503E+00 -0.14245E+00 2421 0.894E-01 0.700E-01
RMM: 2 -0.161521689706E+04 -0.47583E-01 -0.35242E-01 2896 0.314E-01 0.826E-01
RMM: 3 -0.161578857482E+04 -0.57168E+00 -0.79645E-02 2537 0.155E-01 0.476E+00
RMM: 4 -0.161539675957E+04 0.39182E+00 -0.45739E-02 2457 0.129E-01 0.308E+00
RMM: 5 -0.161528284607E+04 0.11391E+00 -0.20548E-02 2519 0.853E-02 0.152E+00
RMM: 6 -0.161522247957E+04 0.60366E-01 -0.11794E-02 2542 0.600E-02 0.644E-01
RMM: 7 -0.161521303397E+04 0.94456E-02 -0.50216E-03 2458 0.436E-02 0.484E-01
RMM: 8 -0.161521635350E+04 -0.33195E-02 -0.40883E-03 2564 0.319E-02 0.555E-01
RMM: 9 -0.161520581429E+04 0.10539E-01 -0.21610E-03 2512 0.273E-02 0.226E-01
RMM: 10 -0.161520573332E+04 0.80969E-04 -0.11089E-03 2499 0.203E-02 0.208E-01
RMM: 11 -0.161520561423E+04 0.11909E-03 -0.75358E-04 2492 0.176E-02 0.143E-01
RMM: 12 -0.161520528238E+04 0.33185E-03 -0.41153E-04 2467 0.132E-02 0.951E-02
RMM: 13 -0.161520515406E+04 0.12832E-03 -0.12814E-04 2304 0.738E-03 0.523E-02
RMM: 14 -0.161520506827E+04 0.85785E-04 -0.48498E-05 1827 0.420E-03 0.277E-02
RMM: 15 -0.161520506208E+04 0.61954E-05 -0.17731E-05 1436 0.265E-03
2683 T= 1598. E= -.14736445E+04 F= -.16152051E+04 E0= -.16152056E+04 EK= 0.59295E+02 SP= 0.82E+02 SK= 0.12E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161550713334E+04 -0.30207E+00 -0.14966E+00 2420 0.920E-01 0.747E-01
RMM: 2 -0.161568271816E+04 -0.17558E+00 -0.35752E-01 2870 0.323E-01 0.234E+00
RMM: 3 -0.161564673016E+04 0.35988E-01 -0.65528E-02 2588 0.144E-01 0.218E+00
RMM: 4 -0.161660710500E+04 -0.96037E+00 -0.84282E-02 2570 0.138E-01 0.527E+00
RMM: 5 -0.161562354379E+04 0.98356E+00 -0.47076E-02 2538 0.119E-01 0.198E+00
RMM: 6 -0.161555157383E+04 0.71970E-01 -0.19606E-02 2510 0.829E-02 0.555E-01
RMM: 7 -0.161554674347E+04 0.48304E-02 -0.78359E-03 2539 0.496E-02 0.459E-01
RMM: 8 -0.161554523684E+04 0.15066E-02 -0.29819E-03 2442 0.333E-02 0.311E-01
RMM: 9 -0.161554682542E+04 -0.15886E-02 -0.21533E-03 2540 0.258E-02 0.275E-01
RMM: 10 -0.161554766289E+04 -0.83747E-03 -0.17925E-03 2583 0.211E-02 0.330E-01
RMM: 11 -0.161554418884E+04 0.34740E-02 -0.11621E-03 2553 0.194E-02 0.168E-01
RMM: 12 -0.161554363457E+04 0.55427E-03 -0.44846E-04 2452 0.138E-02 0.109E-01
RMM: 13 -0.161554349591E+04 0.13867E-03 -0.15498E-04 2315 0.842E-03 0.612E-02
RMM: 14 -0.161554344947E+04 0.46438E-04 -0.49530E-05 1926 0.469E-03 0.325E-02
RMM: 15 -0.161554344159E+04 0.78800E-05 -0.21205E-05 1518 0.294E-03
2684 T= 1611. E= -.14736575E+04 F= -.16155434E+04 E0= -.16155416E+04 EK= 0.59769E+02 SP= 0.82E+02 SK= 0.28E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161540678011E+04 0.13667E+00 -0.16280E+00 2420 0.953E-01 0.734E-01
RMM: 2 -0.161558236619E+04 -0.17559E+00 -0.39134E-01 2880 0.337E-01 0.227E+00
RMM: 3 -0.161558332557E+04 -0.95938E-03 -0.70917E-02 2597 0.149E-01 0.246E+00
RMM: 4 -0.161563091657E+04 -0.47591E-01 -0.55321E-02 2545 0.127E-01 0.234E+00
RMM: 5 -0.161558897675E+04 0.41940E-01 -0.24713E-02 2487 0.892E-02 0.229E+00
RMM: 6 -0.161545110409E+04 0.13787E+00 -0.80764E-03 2469 0.528E-02 0.550E-01
RMM: 7 -0.161545343444E+04 -0.23303E-02 -0.56778E-03 2534 0.441E-02 0.458E-01
RMM: 8 -0.161545672135E+04 -0.32869E-02 -0.37322E-03 2548 0.310E-02 0.534E-01
RMM: 9 -0.161544835842E+04 0.83629E-02 -0.25869E-03 2550 0.292E-02 0.270E-01
RMM: 10 -0.161544878899E+04 -0.43056E-03 -0.15432E-03 2523 0.237E-02 0.234E-01
RMM: 11 -0.161544835783E+04 0.43116E-03 -0.93266E-04 2506 0.187E-02 0.184E-01
RMM: 12 -0.161544754231E+04 0.81552E-03 -0.37911E-04 2441 0.128E-02 0.946E-02
RMM: 13 -0.161544740125E+04 0.14106E-03 -0.12636E-04 2307 0.754E-03 0.471E-02
RMM: 14 -0.161544738726E+04 0.13988E-04 -0.48255E-05 1827 0.427E-03 0.351E-02
RMM: 15 -0.161544737975E+04 0.75076E-05 -0.22624E-05 1544 0.288E-03
2685 T= 1610. E= -.14736509E+04 F= -.16154474E+04 E0= -.16154414E+04 EK= 0.59720E+02 SP= 0.82E+02 SK= 0.60E-04
Information: wavefunction orthogonal band 1210 0.8632
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161493444246E+04 0.51294E+00 -0.16818E+00 2420 0.965E-01 0.720E-01
RMM: 2 -0.161498097620E+04 -0.46534E-01 -0.42459E-01 2914 0.341E-01 0.615E-01
RMM: 3 -0.161606336903E+04 -0.10824E+01 -0.10836E-01 2557 0.178E-01 0.650E+00
RMM: 4 -0.161515325921E+04 0.91011E+00 -0.59049E-02 2472 0.140E-01 0.314E+00
RMM: 5 -0.161508078486E+04 0.72474E-01 -0.27569E-02 2498 0.104E-01 0.184E+00
RMM: 6 -0.161500997696E+04 0.70808E-01 -0.13427E-02 2555 0.625E-02 0.825E-01
RMM: 7 -0.161498437139E+04 0.25606E-01 -0.79823E-03 2507 0.516E-02 0.510E-01
RMM: 8 -0.161498024155E+04 0.41298E-02 -0.25024E-03 2423 0.326E-02 0.317E-01
RMM: 9 -0.161498164027E+04 -0.13987E-02 -0.15224E-03 2470 0.243E-02 0.306E-01
RMM: 10 -0.161498381776E+04 -0.21775E-02 -0.19532E-03 2638 0.217E-02 0.333E-01
RMM: 11 -0.161497950682E+04 0.43109E-02 -0.13382E-03 2579 0.217E-02 0.176E-01
RMM: 12 -0.161497924952E+04 0.25730E-03 -0.60959E-04 2487 0.158E-02 0.106E-01
RMM: 13 -0.161497909622E+04 0.15330E-03 -0.20557E-04 2349 0.913E-03 0.665E-02
RMM: 14 -0.161497898970E+04 0.10653E-03 -0.74965E-05 2181 0.525E-03 0.415E-02
RMM: 15 -0.161497896031E+04 0.29386E-04 -0.25425E-05 1594 0.316E-03 0.273E-02
RMM: 16 -0.161497895516E+04 0.51562E-05 -0.12547E-05 1379 0.225E-03
2686 T= 1596. E= -.14736301E+04 F= -.16149790E+04 E0= -.16149696E+04 EK= 0.59205E+02 SP= 0.82E+02 SK= 0.42E-02
Information: wavefunction orthogonal band 1201 0.8955
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161428889816E+04 0.69006E+00 -0.16566E+00 2420 0.949E-01 0.722E-01
RMM: 2 -0.161436231843E+04 -0.73420E-01 -0.43869E-01 2907 0.340E-01 0.101E+00
RMM: 3 -0.161488844415E+04 -0.52613E+00 -0.81513E-02 2573 0.157E-01 0.473E+00
RMM: 4 -0.161464603234E+04 0.24241E+00 -0.53174E-02 2499 0.129E-01 0.243E+00
RMM: 5 -0.161447582877E+04 0.17020E+00 -0.24837E-02 2494 0.900E-02 0.256E+00
RMM: 6 -0.161433991605E+04 0.13591E+00 -0.14240E-02 2500 0.700E-02 0.596E-01
RMM: 7 -0.161434289224E+04 -0.29762E-02 -0.63926E-03 2526 0.470E-02 0.533E-01
RMM: 8 -0.161434412979E+04 -0.12376E-02 -0.42461E-03 2531 0.342E-02 0.485E-01
RMM: 9 -0.161433677379E+04 0.73560E-02 -0.20548E-03 2491 0.259E-02 0.282E-01
RMM: 10 -0.161433594095E+04 0.83285E-03 -0.13982E-03 2513 0.224E-02 0.210E-01
RMM: 11 -0.161433598087E+04 -0.39928E-04 -0.10737E-03 2558 0.194E-02 0.174E-01
RMM: 12 -0.161433524513E+04 0.73574E-03 -0.48347E-04 2467 0.141E-02 0.910E-02
RMM: 13 -0.161433508789E+04 0.15724E-03 -0.16902E-04 2338 0.873E-03 0.462E-02
RMM: 14 -0.161433508144E+04 0.64504E-05 -0.62543E-05 2086 0.493E-03
2687 T= 1574. E= -.14736235E+04 F= -.16143351E+04 E0= -.16143254E+04 EK= 0.58408E+02 SP= 0.82E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 1207 0.8845
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161357432018E+04 0.76077E+00 -0.16094E+00 2420 0.933E-01 0.735E-01
RMM: 2 -0.161375039688E+04 -0.17608E+00 -0.42749E-01 2904 0.339E-01 0.243E+00
RMM: 3 -0.161377056903E+04 -0.20172E-01 -0.71333E-02 2569 0.152E-01 0.250E+00
RMM: 4 -0.161374729301E+04 0.23276E-01 -0.47702E-02 2630 0.110E-01 0.138E+00
RMM: 5 -0.161377198726E+04 -0.24694E-01 -0.21570E-02 2499 0.781E-02 0.238E+00
RMM: 6 -0.161363553032E+04 0.13646E+00 -0.14262E-02 2543 0.642E-02 0.837E-01
RMM: 7 -0.161361965952E+04 0.15871E-01 -0.55516E-03 2477 0.462E-02 0.355E-01
RMM: 8 -0.161363630377E+04 -0.16644E-01 -0.46973E-03 2569 0.347E-02 0.619E-01
RMM: 9 -0.161362061234E+04 0.15691E-01 -0.32193E-03 2585 0.295E-02 0.351E-01
RMM: 10 -0.161361867996E+04 0.19324E-02 -0.14731E-03 2485 0.243E-02 0.211E-01
RMM: 11 -0.161361869896E+04 -0.18992E-04 -0.97096E-04 2497 0.197E-02 0.203E-01
RMM: 12 -0.161361825215E+04 0.44681E-03 -0.43204E-04 2438 0.140E-02 0.833E-02
RMM: 13 -0.161361815459E+04 0.97555E-04 -0.13893E-04 2310 0.796E-03 0.438E-02
RMM: 14 -0.161361817696E+04 -0.22366E-04 -0.64954E-05 2117 0.471E-03 0.461E-02
RMM: 15 -0.161361811963E+04 0.57329E-04 -0.30383E-05 1662 0.331E-03 0.247E-02
RMM: 16 -0.161361811438E+04 0.52449E-05 -0.12396E-05 1376 0.223E-03
2688 T= 1549. E= -.14736202E+04 F= -.16136181E+04 E0= -.16136119E+04 EK= 0.57467E+02 SP= 0.83E+02 SK= 0.21E-01
Information: wavefunction orthogonal band 1203 0.8952
Information: wavefunction orthogonal band 1210 0.8663
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161290987304E+04 0.70825E+00 -0.15754E+00 2420 0.927E-01 0.692E-01
RMM: 2 -0.161311227954E+04 -0.20241E+00 -0.40389E-01 2891 0.335E-01 0.224E+00
RMM: 3 -0.161304705545E+04 0.65224E-01 -0.65350E-02 2600 0.144E-01 0.218E+00
RMM: 4 -0.161311333044E+04 -0.66275E-01 -0.54285E-02 2526 0.123E-01 0.171E+00
RMM: 5 -0.161298179746E+04 0.13153E+00 -0.19931E-02 2463 0.861E-02 0.118E+00
RMM: 6 -0.161298386606E+04 -0.20686E-02 -0.85135E-03 2534 0.484E-02 0.114E+00
RMM: 7 -0.161295161785E+04 0.32248E-01 -0.47707E-03 2494 0.413E-02 0.345E-01
RMM: 8 -0.161295301688E+04 -0.13990E-02 -0.25095E-03 2490 0.296E-02 0.330E-01
RMM: 9 -0.161296090187E+04 -0.78850E-02 -0.28132E-03 2634 0.259E-02 0.477E-01
RMM: 10 -0.161295131787E+04 0.95840E-02 -0.22360E-03 2633 0.250E-02 0.215E-01
RMM: 11 -0.161295048943E+04 0.82844E-03 -0.87566E-04 2469 0.192E-02 0.133E-01
RMM: 12 -0.161295032590E+04 0.16353E-03 -0.36447E-04 2436 0.122E-02 0.103E-01
RMM: 13 -0.161295009075E+04 0.23514E-03 -0.12934E-04 2323 0.729E-03 0.503E-02
RMM: 14 -0.161295004563E+04 0.45125E-04 -0.57982E-05 2008 0.458E-03 0.338E-02
RMM: 15 -0.161295002741E+04 0.18222E-04 -0.27175E-05 1594 0.311E-03 0.206E-02
RMM: 16 -0.161295002318E+04 0.42275E-05 -0.12108E-05 1378 0.213E-03
2689 T= 1524. E= -.14736033E+04 F= -.16129500E+04 E0= -.16129484E+04 EK= 0.56546E+02 SP= 0.83E+02 SK= 0.28E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161252636504E+04 0.42366E+00 -0.15737E+00 2420 0.911E-01 0.689E-01
RMM: 2 -0.161276126477E+04 -0.23490E+00 -0.43467E-01 2902 0.335E-01 0.261E+00
RMM: 3 -0.161263551093E+04 0.12575E+00 -0.66026E-02 2584 0.146E-01 0.178E+00
RMM: 4 -0.161313537738E+04 -0.49987E+00 -0.57271E-02 2537 0.122E-01 0.411E+00
RMM: 5 -0.161264198078E+04 0.49340E+00 -0.32335E-02 2519 0.992E-02 0.148E+00
RMM: 6 -0.161258221404E+04 0.59767E-01 -0.14954E-02 2508 0.713E-02 0.651E-01
RMM: 7 -0.161257584938E+04 0.63647E-02 -0.49561E-03 2470 0.428E-02 0.461E-01
RMM: 8 -0.161258376566E+04 -0.79163E-02 -0.55419E-03 2612 0.351E-02 0.597E-01
RMM: 9 -0.161257190302E+04 0.11863E-01 -0.36045E-03 2600 0.309E-02 0.297E-01
RMM: 10 -0.161257012198E+04 0.17810E-02 -0.17963E-03 2519 0.244E-02 0.194E-01
RMM: 11 -0.161257004122E+04 0.80755E-04 -0.10555E-03 2503 0.193E-02 0.186E-01
RMM: 12 -0.161256922275E+04 0.81847E-03 -0.45541E-04 2461 0.139E-02 0.919E-02
RMM: 13 -0.161256907417E+04 0.14859E-03 -0.14636E-04 2323 0.818E-03 0.586E-02
RMM: 14 -0.161256903581E+04 0.38355E-04 -0.61783E-05 2065 0.479E-03 0.409E-02
RMM: 15 -0.161256900974E+04 0.26071E-04 -0.24336E-05 1563 0.311E-03 0.198E-02
RMM: 16 -0.161256900612E+04 0.36212E-05 -0.11398E-05 1375 0.211E-03
2690 T= 1507. E= -.14735902E+04 F= -.16125690E+04 E0= -.16125688E+04 EK= 0.55889E+02 SP= 0.83E+02 SK= 0.30E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161256361838E+04 0.53914E-02 -0.15640E+00 2420 0.893E-01 0.650E-01
RMM: 2 -0.161275091887E+04 -0.18730E+00 -0.45000E-01 2913 0.333E-01 0.231E+00
RMM: 3 -0.161268665004E+04 0.64269E-01 -0.63863E-02 2596 0.143E-01 0.190E+00
RMM: 4 -0.161278809686E+04 -0.10145E+00 -0.36569E-02 2577 0.102E-01 0.194E+00
RMM: 5 -0.161268805904E+04 0.10004E+00 -0.17396E-02 2500 0.717E-02 0.168E+00
RMM: 6 -0.161262112900E+04 0.66930E-01 -0.11454E-02 2536 0.592E-02 0.672E-01
RMM: 7 -0.161261113082E+04 0.99982E-02 -0.39432E-03 2470 0.384E-02 0.356E-01
RMM: 8 -0.161262152580E+04 -0.10395E-01 -0.42833E-03 2615 0.317E-02 0.566E-01
RMM: 9 -0.161261284063E+04 0.86852E-02 -0.37460E-03 2656 0.302E-02 0.348E-01
RMM: 10 -0.161260966956E+04 0.31711E-02 -0.19661E-03 2543 0.257E-02 0.204E-01
RMM: 11 -0.161260958268E+04 0.86887E-04 -0.11001E-03 2506 0.201E-02 0.184E-01
RMM: 12 -0.161260878118E+04 0.80150E-03 -0.43537E-04 2445 0.137E-02 0.826E-02
RMM: 13 -0.161260865724E+04 0.12393E-03 -0.13306E-04 2320 0.774E-03 0.507E-02
RMM: 14 -0.161260863354E+04 0.23706E-04 -0.52586E-05 1960 0.438E-03 0.372E-02
RMM: 15 -0.161260861113E+04 0.22405E-04 -0.23306E-05 1542 0.290E-03 0.232E-02
RMM: 16 -0.161260860507E+04 0.60653E-05 -0.10519E-05 1372 0.202E-03
2691 T= 1499. E= -.14736061E+04 F= -.16126086E+04 E0= -.16126046E+04 EK= 0.55620E+02 SP= 0.83E+02 SK= 0.31E-01
Information: wavefunction orthogonal band 1208 0.8519
Information: wavefunction orthogonal band 1210 0.8537
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161286033930E+04 -0.25173E+00 -0.14443E+00 2421 0.863E-01 0.652E-01
RMM: 2 -0.161290229967E+04 -0.41960E-01 -0.38891E-01 2927 0.317E-01 0.581E-01
RMM: 3 -0.161389690099E+04 -0.99460E+00 -0.86490E-02 2550 0.160E-01 0.620E+00
RMM: 4 -0.161304442507E+04 0.85248E+00 -0.43598E-02 2454 0.126E-01 0.277E+00
RMM: 5 -0.161298015426E+04 0.64271E-01 -0.21180E-02 2508 0.871E-02 0.138E+00
RMM: 6 -0.161291897305E+04 0.61181E-01 -0.11010E-02 2529 0.596E-02 0.649E-01
RMM: 7 -0.161290545525E+04 0.13518E-01 -0.50493E-03 2493 0.410E-02 0.483E-01
RMM: 8 -0.161291019979E+04 -0.47445E-02 -0.37303E-03 2545 0.328E-02 0.463E-01
RMM: 9 -0.161290482813E+04 0.53717E-02 -0.26358E-03 2561 0.258E-02 0.378E-01
RMM: 10 -0.161290075276E+04 0.40754E-02 -0.14095E-03 2514 0.230E-02 0.178E-01
RMM: 11 -0.161290101355E+04 -0.26078E-03 -0.90625E-04 2507 0.189E-02 0.162E-01
RMM: 12 -0.161290066215E+04 0.35140E-03 -0.45962E-04 2475 0.138E-02 0.104E-01
RMM: 13 -0.161290041167E+04 0.25048E-03 -0.16061E-04 2319 0.844E-03 0.515E-02
RMM: 14 -0.161290040080E+04 0.10875E-04 -0.62171E-05 2072 0.465E-03 0.366E-02
RMM: 15 -0.161290036353E+04 0.37271E-04 -0.25117E-05 1593 0.290E-03 0.212E-02
RMM: 16 -0.161290035880E+04 0.47209E-05 -0.90702E-06 1372 0.194E-03
2692 T= 1499. E= -.14736203E+04 F= -.16129004E+04 E0= -.16128896E+04 EK= 0.55607E+02 SP= 0.84E+02 SK= 0.31E-01
Information: wavefunction orthogonal band 1208 0.8754
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161316041447E+04 -0.26005E+00 -0.14493E+00 2421 0.855E-01 0.647E-01
RMM: 2 -0.161330146228E+04 -0.14105E+00 -0.39065E-01 2916 0.319E-01 0.203E+00
RMM: 3 -0.161331142265E+04 -0.99604E-02 -0.59845E-02 2610 0.137E-01 0.218E+00
RMM: 4 -0.161384365685E+04 -0.53223E+00 -0.51680E-02 2537 0.115E-01 0.382E+00
RMM: 5 -0.161323013739E+04 0.61352E+00 -0.25260E-02 2499 0.907E-02 0.129E+00
RMM: 6 -0.161320814498E+04 0.21992E-01 -0.11885E-02 2525 0.625E-02 0.522E-01
RMM: 7 -0.161320412925E+04 0.40157E-02 -0.45982E-03 2462 0.412E-02 0.445E-01
RMM: 8 -0.161321796010E+04 -0.13831E-01 -0.48264E-03 2606 0.346E-02 0.625E-01
RMM: 9 -0.161320246838E+04 0.15492E-01 -0.32907E-03 2587 0.305E-02 0.279E-01
RMM: 10 -0.161320173785E+04 0.73053E-03 -0.13589E-03 2488 0.227E-02 0.235E-01
RMM: 11 -0.161320075856E+04 0.97929E-03 -0.83224E-04 2491 0.180E-02 0.137E-01
RMM: 12 -0.161320042142E+04 0.33714E-03 -0.31626E-04 2413 0.120E-02 0.629E-02
RMM: 13 -0.161320036133E+04 0.60094E-04 -0.94284E-05 2312 0.641E-03 0.314E-02
RMM: 14 -0.161320034369E+04 0.17638E-04 -0.36308E-05 1705 0.340E-03 0.256E-02
RMM: 15 -0.161320033501E+04 0.86739E-05 -0.13957E-05 1403 0.235E-03
2693 T= 1499. E= -.14736314E+04 F= -.16132003E+04 E0= -.16131845E+04 EK= 0.55605E+02 SP= 0.84E+02 SK= 0.31E-01
Information: wavefunction orthogonal band 1206 0.8776
Information: wavefunction orthogonal band 1209 0.8885
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161330059320E+04 -0.10025E+00 -0.14558E+00 2420 0.856E-01 0.640E-01
RMM: 2 -0.161355308293E+04 -0.25249E+00 -0.38761E-01 2896 0.320E-01 0.296E+00
RMM: 3 -0.161339976246E+04 0.15332E+00 -0.61203E-02 2589 0.140E-01 0.167E+00
RMM: 4 -0.161348312868E+04 -0.83366E-01 -0.49355E-02 2556 0.116E-01 0.224E+00
RMM: 5 -0.161340922441E+04 0.73904E-01 -0.18985E-02 2469 0.809E-02 0.137E+00
RMM: 6 -0.161334659499E+04 0.62629E-01 -0.63042E-03 2535 0.438E-02 0.584E-01
RMM: 7 -0.161334463264E+04 0.19623E-02 -0.48129E-03 2534 0.389E-02 0.456E-01
RMM: 8 -0.161335303404E+04 -0.84014E-02 -0.47437E-03 2653 0.341E-02 0.508E-01
RMM: 9 -0.161334448162E+04 0.85524E-02 -0.42568E-03 2674 0.305E-02 0.331E-01
RMM: 10 -0.161334058176E+04 0.38999E-02 -0.17827E-03 2507 0.254E-02 0.206E-01
RMM: 11 -0.161333982960E+04 0.75217E-03 -0.76006E-04 2444 0.183E-02 0.113E-01
RMM: 12 -0.161333970523E+04 0.12436E-03 -0.25051E-04 2396 0.109E-02 0.669E-02
RMM: 13 -0.161333965183E+04 0.53406E-04 -0.73988E-05 2205 0.570E-03 0.333E-02
RMM: 14 -0.161333964030E+04 0.11526E-04 -0.35712E-05 1684 0.336E-03 0.236E-02
RMM: 15 -0.161333963675E+04 0.35542E-05 -0.14114E-05 1407 0.225E-03
2694 T= 1495. E= -.14736295E+04 F= -.16133396E+04 E0= -.16133247E+04 EK= 0.55458E+02 SP= 0.84E+02 SK= 0.30E-01
Information: wavefunction orthogonal band 1202 0.8905
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161323387421E+04 0.10577E+00 -0.13518E+00 2420 0.831E-01 0.635E-01
RMM: 2 -0.161332072763E+04 -0.86853E-01 -0.34826E-01 2903 0.308E-01 0.142E+00
RMM: 3 -0.161344203935E+04 -0.12131E+00 -0.57807E-02 2607 0.134E-01 0.263E+00
RMM: 4 -0.161387913451E+04 -0.43710E+00 -0.53463E-02 2506 0.122E-01 0.476E+00
RMM: 5 -0.161331217251E+04 0.56696E+00 -0.28152E-02 2501 0.963E-02 0.940E-01
RMM: 6 -0.161328540695E+04 0.26766E-01 -0.10424E-02 2505 0.627E-02 0.619E-01
RMM: 7 -0.161327510928E+04 0.10298E-01 -0.60567E-03 2529 0.424E-02 0.474E-01
RMM: 8 -0.161327896219E+04 -0.38529E-02 -0.36982E-03 2528 0.337E-02 0.450E-01
RMM: 9 -0.161327554707E+04 0.34151E-02 -0.31501E-03 2609 0.265E-02 0.366E-01
RMM: 10 -0.161327014406E+04 0.54030E-02 -0.17872E-03 2542 0.244E-02 0.176E-01
RMM: 11 -0.161327017763E+04 -0.33574E-04 -0.10067E-03 2493 0.197E-02 0.170E-01
RMM: 12 -0.161326974744E+04 0.43020E-03 -0.46923E-04 2472 0.137E-02 0.988E-02
RMM: 13 -0.161326946683E+04 0.28061E-03 -0.13834E-04 2317 0.779E-03 0.475E-02
RMM: 14 -0.161326942632E+04 0.40507E-04 -0.49108E-05 1915 0.427E-03 0.328E-02
RMM: 15 -0.161326941277E+04 0.13553E-04 -0.19401E-05 1484 0.274E-03 0.219E-02
RMM: 16 -0.161326940730E+04 0.54627E-05 -0.91836E-06 1373 0.192E-03
2695 T= 1485. E= -.14736256E+04 F= -.16132694E+04 E0= -.16132620E+04 EK= 0.55109E+02 SP= 0.85E+02 SK= 0.28E-01
Information: wavefunction orthogonal band 1203 0.8894
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161298070214E+04 0.28871E+00 -0.13185E+00 2420 0.819E-01 0.632E-01
RMM: 2 -0.161301262094E+04 -0.31919E-01 -0.33313E-01 2901 0.303E-01 0.445E-01
RMM: 3 -0.161351566588E+04 -0.50304E+00 -0.74572E-02 2539 0.154E-01 0.462E+00
RMM: 4 -0.161309719635E+04 0.41847E+00 -0.30729E-02 2471 0.103E-01 0.175E+00
RMM: 5 -0.161314363070E+04 -0.46434E-01 -0.19748E-02 2518 0.794E-02 0.212E+00
RMM: 6 -0.161305192185E+04 0.91709E-01 -0.11691E-02 2534 0.573E-02 0.847E-01
RMM: 7 -0.161301675680E+04 0.35165E-01 -0.47061E-03 2478 0.415E-02 0.347E-01
RMM: 8 -0.161302076778E+04 -0.40110E-02 -0.38159E-03 2553 0.330E-02 0.356E-01
RMM: 9 -0.161302152645E+04 -0.75867E-03 -0.29241E-03 2594 0.266E-02 0.398E-01
RMM: 10 -0.161301548028E+04 0.60462E-02 -0.17097E-03 2562 0.227E-02 0.225E-01
RMM: 11 -0.161301550201E+04 -0.21726E-04 -0.13369E-03 2596 0.203E-02 0.199E-01
RMM: 12 -0.161301446853E+04 0.10335E-02 -0.62872E-04 2485 0.160E-02 0.863E-02
RMM: 13 -0.161301436874E+04 0.99794E-04 -0.16878E-04 2363 0.895E-03 0.468E-02
RMM: 14 -0.161301433706E+04 0.31677E-04 -0.57425E-05 1923 0.420E-03 0.282E-02
RMM: 15 -0.161301432704E+04 0.10016E-04 -0.18309E-05 1478 0.248E-03 0.222E-02
RMM: 16 -0.161301431679E+04 0.10250E-04 -0.77054E-06 1374 0.174E-03 0.122E-02
RMM: 17 -0.161301431632E+04 0.47521E-06 -0.38816E-06 1308 0.126E-03
2696 T= 1472. E= -.14736042E+04 F= -.16130143E+04 E0= -.16130176E+04 EK= 0.54607E+02 SP= 0.85E+02 SK= 0.24E-01
Information: wavefunction orthogonal band 1199 0.8935
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161276753801E+04 0.24678E+00 -0.12971E+00 2420 0.810E-01 0.632E-01
RMM: 2 -0.161281891011E+04 -0.51372E-01 -0.33543E-01 2910 0.300E-01 0.902E-01
RMM: 3 -0.161321676241E+04 -0.39785E+00 -0.60977E-02 2573 0.137E-01 0.402E+00
RMM: 4 -0.161309171749E+04 0.12504E+00 -0.47864E-02 2571 0.111E-01 0.209E+00
RMM: 5 -0.161293822982E+04 0.15349E+00 -0.23066E-02 2505 0.833E-02 0.251E+00
RMM: 6 -0.161280631525E+04 0.13191E+00 -0.13602E-02 2522 0.667E-02 0.532E-01
RMM: 7 -0.161280541041E+04 0.90485E-03 -0.76034E-03 2553 0.478E-02 0.380E-01
RMM: 8 -0.161280706298E+04 -0.16526E-02 -0.29834E-03 2480 0.318E-02 0.397E-01
RMM: 9 -0.161280720313E+04 -0.14015E-03 -0.22314E-03 2540 0.250E-02 0.359E-01
RMM: 10 -0.161280251740E+04 0.46857E-02 -0.18155E-03 2569 0.235E-02 0.226E-01
RMM: 11 -0.161280166239E+04 0.85501E-03 -0.87794E-04 2486 0.189E-02 0.156E-01
RMM: 12 -0.161280137273E+04 0.28965E-03 -0.35969E-04 2424 0.130E-02 0.919E-02
RMM: 13 -0.161280124583E+04 0.12691E-03 -0.12774E-04 2323 0.735E-03 0.562E-02
RMM: 14 -0.161280119793E+04 0.47894E-04 -0.46637E-05 1858 0.422E-03 0.317E-02
RMM: 15 -0.161280118652E+04 0.11410E-04 -0.20412E-05 1501 0.267E-03 0.260E-02
RMM: 16 -0.161280117605E+04 0.10475E-04 -0.86070E-06 1373 0.181E-03 0.132E-02
RMM: 17 -0.161280117489E+04 0.11582E-05 -0.40022E-06 1319 0.126E-03
2697 T= 1460. E= -.14735957E+04 F= -.16128012E+04 E0= -.16128131E+04 EK= 0.54163E+02 SP= 0.85E+02 SK= 0.19E-01
Information: wavefunction orthogonal band 1208 0.8911
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161272127257E+04 0.79903E-01 -0.12206E+00 2420 0.785E-01 0.576E-01
RMM: 2 -0.161285431014E+04 -0.13304E+00 -0.33813E-01 2911 0.295E-01 0.199E+00
RMM: 3 -0.161281787984E+04 0.36430E-01 -0.50066E-02 2618 0.126E-01 0.160E+00
RMM: 4 -0.161306893344E+04 -0.25105E+00 -0.35324E-02 2618 0.921E-02 0.227E+00
RMM: 5 -0.161279670429E+04 0.27223E+00 -0.16804E-02 2507 0.706E-02 0.152E+00
RMM: 6 -0.161275833831E+04 0.38366E-01 -0.90790E-03 2518 0.537E-02 0.407E-01
RMM: 7 -0.161275774293E+04 0.59538E-03 -0.41045E-03 2537 0.368E-02 0.363E-01
RMM: 8 -0.161276619177E+04 -0.84488E-02 -0.32766E-03 2578 0.293E-02 0.429E-01
RMM: 9 -0.161275617556E+04 0.10016E-01 -0.18873E-03 2542 0.231E-02 0.223E-01
RMM: 10 -0.161275595438E+04 0.22118E-03 -0.12316E-03 2546 0.204E-02 0.172E-01
RMM: 11 -0.161275538675E+04 0.56763E-03 -0.54599E-04 2473 0.146E-02 0.126E-01
RMM: 12 -0.161275505861E+04 0.32814E-03 -0.19527E-04 2329 0.957E-03 0.514E-02
RMM: 13 -0.161275503109E+04 0.27519E-04 -0.55924E-05 2026 0.502E-03 0.317E-02
RMM: 14 -0.161275502246E+04 0.86305E-05 -0.21091E-05 1516 0.281E-03
2698 T= 1453. E= -.14736003E+04 F= -.16127550E+04 E0= -.16127712E+04 EK= 0.53909E+02 SP= 0.85E+02 SK= 0.13E-01
Information: wavefunction orthogonal band 1206 0.8791
Information: wavefunction orthogonal band 1208 0.8961
Information: wavefunction orthogonal band 1210 0.8671
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161273339466E+04 0.21636E-01 -0.11681E+00 2420 0.782E-01 0.590E-01
RMM: 2 -0.161284985800E+04 -0.11646E+00 -0.30971E-01 2904 0.287E-01 0.173E+00
RMM: 3 -0.161284464042E+04 0.52176E-02 -0.48567E-02 2602 0.124E-01 0.177E+00
RMM: 4 -0.161349455338E+04 -0.64991E+00 -0.51391E-02 2543 0.110E-01 0.429E+00
RMM: 5 -0.161278282516E+04 0.71173E+00 -0.27529E-02 2511 0.940E-02 0.106E+00
RMM: 6 -0.161277360044E+04 0.92247E-02 -0.10533E-02 2523 0.602E-02 0.493E-01
RMM: 7 -0.161277127010E+04 0.23303E-02 -0.58822E-03 2545 0.401E-02 0.452E-01
RMM: 8 -0.161277265423E+04 -0.13841E-02 -0.33222E-03 2523 0.303E-02 0.400E-01
RMM: 9 -0.161276588856E+04 0.67657E-02 -0.17128E-03 2501 0.224E-02 0.248E-01
RMM: 10 -0.161276466173E+04 0.12268E-02 -0.99000E-04 2490 0.198E-02 0.199E-01
RMM: 11 -0.161276425312E+04 0.40861E-03 -0.57207E-04 2467 0.156E-02 0.123E-01
RMM: 12 -0.161276406906E+04 0.18406E-03 -0.22312E-04 2346 0.105E-02 0.427E-02
RMM: 13 -0.161276407277E+04 -0.37095E-05 -0.66804E-05 2128 0.524E-03
2699 T= 1449. E= -.14736086E+04 F= -.16127641E+04 E0= -.16127818E+04 EK= 0.53749E+02 SP= 0.85E+02 SK= 0.74E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161260221874E+04 0.16185E+00 -0.11742E+00 2420 0.783E-01 0.597E-01
RMM: 2 -0.161274660092E+04 -0.14438E+00 -0.30969E-01 2894 0.289E-01 0.176E+00
RMM: 3 -0.161270727423E+04 0.39327E-01 -0.49724E-02 2595 0.125E-01 0.172E+00
RMM: 4 -0.161313172603E+04 -0.42445E+00 -0.52668E-02 2535 0.116E-01 0.416E+00
RMM: 5 -0.161273436210E+04 0.39736E+00 -0.31450E-02 2535 0.949E-02 0.140E+00
RMM: 6 -0.161264513647E+04 0.89226E-01 -0.13689E-02 2489 0.683E-02 0.675E-01
RMM: 7 -0.161263513314E+04 0.10003E-01 -0.59910E-03 2508 0.446E-02 0.332E-01
RMM: 8 -0.161265235149E+04 -0.17218E-01 -0.51631E-03 2578 0.352E-02 0.703E-01
RMM: 9 -0.161263367014E+04 0.18681E-01 -0.26573E-03 2524 0.293E-02 0.257E-01
RMM: 10 -0.161263290791E+04 0.76223E-03 -0.13347E-03 2493 0.230E-02 0.170E-01
RMM: 11 -0.161263282529E+04 0.82620E-04 -0.65038E-04 2449 0.167E-02 0.135E-01
RMM: 12 -0.161263254566E+04 0.27963E-03 -0.26726E-04 2388 0.111E-02 0.535E-02
RMM: 13 -0.161263253429E+04 0.11375E-04 -0.97649E-05 2316 0.599E-03 0.408E-02
RMM: 14 -0.161263249744E+04 0.36847E-04 -0.43450E-05 1770 0.352E-03 0.248E-02
RMM: 15 -0.161263248361E+04 0.13830E-04 -0.13875E-05 1405 0.231E-03 0.157E-02
RMM: 16 -0.161263248002E+04 0.35851E-05 -0.67320E-06 1372 0.161E-03
2700 T= 1442. E= -.14736114E+04 F= -.16126325E+04 E0= -.16126511E+04 EK= 0.53499E+02 SP= 0.86E+02 SK= 0.31E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161227182844E+04 0.36066E+00 -0.12280E+00 2420 0.783E-01 0.536E-01
RMM: 2 -0.161234589675E+04 -0.74068E-01 -0.34147E-01 2917 0.296E-01 0.130E+00
RMM: 3 -0.161240092902E+04 -0.55032E-01 -0.46842E-02 2629 0.122E-01 0.194E+00
RMM: 4 -0.161232469618E+04 0.76233E-01 -0.19251E-02 2548 0.807E-02 0.969E-01
RMM: 5 -0.161239774680E+04 -0.73051E-01 -0.11446E-02 2498 0.602E-02 0.172E+00
RMM: 6 -0.161231905626E+04 0.78691E-01 -0.61646E-03 2487 0.445E-02 0.500E-01
RMM: 7 -0.161231081505E+04 0.82412E-02 -0.34375E-03 2513 0.334E-02 0.380E-01
RMM: 8 -0.161231009845E+04 0.71660E-03 -0.24045E-03 2530 0.281E-02 0.310E-01
RMM: 9 -0.161231426378E+04 -0.41653E-02 -0.26425E-03 2655 0.249E-02 0.379E-01
RMM: 10 -0.161230703122E+04 0.72326E-02 -0.15534E-03 2594 0.213E-02 0.198E-01
RMM: 11 -0.161230653425E+04 0.49697E-03 -0.73443E-04 2493 0.173E-02 0.112E-01
RMM: 12 -0.161230633315E+04 0.20110E-03 -0.24820E-04 2368 0.104E-02 0.574E-02
RMM: 13 -0.161230628369E+04 0.49463E-04 -0.72281E-05 2219 0.567E-03 0.347E-02
RMM: 14 -0.161230626174E+04 0.21949E-04 -0.27515E-05 1618 0.282E-03 0.211E-02
RMM: 15 -0.161230624872E+04 0.13026E-04 -0.81475E-06 1375 0.178E-03 0.114E-02
RMM: 16 -0.161230624762E+04 0.10902E-05 -0.40782E-06 1321 0.129E-03
2701 T= 1432. E= -.14735961E+04 F= -.16123062E+04 E0= -.16123246E+04 EK= 0.53124E+02 SP= 0.86E+02 SK= 0.45E-03
Information: wavefunction orthogonal band 1210 0.8869
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161189893351E+04 0.40732E+00 -0.12529E+00 2423 0.786E-01 0.525E-01
RMM: 2 -0.161210844712E+04 -0.20951E+00 -0.36648E-01 2914 0.304E-01 0.259E+00
RMM: 3 -0.161194893178E+04 0.15952E+00 -0.48898E-02 2593 0.127E-01 0.819E-01
RMM: 4 -0.161211519639E+04 -0.16626E+00 -0.29900E-02 2665 0.848E-02 0.161E+00
RMM: 5 -0.161197805892E+04 0.13714E+00 -0.13252E-02 2482 0.614E-02 0.145E+00
RMM: 6 -0.161193993879E+04 0.38120E-01 -0.86974E-03 2537 0.508E-02 0.452E-01
RMM: 7 -0.161194006572E+04 -0.12693E-03 -0.45336E-03 2525 0.379E-02 0.369E-01
RMM: 8 -0.161194416530E+04 -0.40996E-02 -0.36378E-03 2589 0.313E-02 0.483E-01
RMM: 9 -0.161194013908E+04 0.40262E-02 -0.27280E-03 2591 0.268E-02 0.303E-01
RMM: 10 -0.161193605108E+04 0.40880E-02 -0.14619E-03 2540 0.216E-02 0.157E-01
RMM: 11 -0.161193551416E+04 0.53692E-03 -0.50606E-04 2433 0.148E-02 0.109E-01
RMM: 12 -0.161193528288E+04 0.23128E-03 -0.17002E-04 2315 0.876E-03 0.476E-02
RMM: 13 -0.161193525416E+04 0.28725E-04 -0.49498E-05 1910 0.461E-03 0.274E-02
RMM: 14 -0.161193524868E+04 0.54734E-05 -0.20833E-05 1510 0.267E-03
2702 T= 1422. E= -.14735842E+04 F= -.16119352E+04 E0= -.16119514E+04 EK= 0.52761E+02 SP= 0.86E+02 SK= 0.36E-03
Information: wavefunction orthogonal band 1205 0.8895
Information: wavefunction orthogonal band 1208 0.8942
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161163886963E+04 0.29638E+00 -0.12229E+00 2421 0.783E-01 0.535E-01
RMM: 2 -0.161173997331E+04 -0.10110E+00 -0.35354E-01 2927 0.298E-01 0.161E+00
RMM: 3 -0.161174473137E+04 -0.47581E-02 -0.46953E-02 2605 0.123E-01 0.167E+00
RMM: 4 -0.161185057696E+04 -0.10585E+00 -0.31727E-02 2498 0.100E-01 0.300E+00
RMM: 5 -0.161178215456E+04 0.68422E-01 -0.19824E-02 2519 0.780E-02 0.133E+00
RMM: 6 -0.161168077687E+04 0.10138E+00 -0.73563E-03 2486 0.520E-02 0.433E-01
RMM: 7 -0.161167929969E+04 0.14772E-02 -0.38611E-03 2509 0.364E-02 0.348E-01
RMM: 8 -0.161168391183E+04 -0.46121E-02 -0.32349E-03 2567 0.280E-02 0.473E-01
RMM: 9 -0.161167547573E+04 0.84361E-02 -0.18894E-03 2528 0.257E-02 0.199E-01
RMM: 10 -0.161167545351E+04 0.22223E-04 -0.11724E-03 2541 0.195E-02 0.156E-01
RMM: 11 -0.161167492238E+04 0.53113E-03 -0.56216E-04 2478 0.149E-02 0.108E-01
RMM: 12 -0.161167465689E+04 0.26549E-03 -0.19542E-04 2345 0.949E-03 0.528E-02
RMM: 13 -0.161167463103E+04 0.25861E-04 -0.63646E-05 2054 0.508E-03 0.329E-02
RMM: 14 -0.161167461618E+04 0.14850E-04 -0.21782E-05 1541 0.288E-03 0.150E-02
RMM: 15 -0.161167461668E+04 -0.50099E-06 -0.83516E-06 1365 0.175E-03
2703 T= 1417. E= -.14735823E+04 F= -.16116746E+04 E0= -.16116862E+04 EK= 0.52566E+02 SP= 0.86E+02 SK= 0.40E-02
Information: wavefunction orthogonal band 1200 0.8854
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161155638690E+04 0.11823E+00 -0.12190E+00 2421 0.782E-01 0.523E-01
RMM: 2 -0.161159500196E+04 -0.38615E-01 -0.34333E-01 2922 0.296E-01 0.524E-01
RMM: 3 -0.161196588324E+04 -0.37088E+00 -0.63401E-02 2543 0.141E-01 0.362E+00
RMM: 4 -0.161173488614E+04 0.23100E+00 -0.35033E-02 2532 0.102E-01 0.230E+00
RMM: 5 -0.161173134951E+04 0.35366E-02 -0.17799E-02 2499 0.772E-02 0.198E+00
RMM: 6 -0.161160993107E+04 0.12142E+00 -0.97225E-03 2548 0.534E-02 0.684E-01
RMM: 7 -0.161159514418E+04 0.14787E-01 -0.55068E-03 2514 0.424E-02 0.321E-01
RMM: 8 -0.161160527609E+04 -0.10132E-01 -0.42481E-03 2583 0.327E-02 0.544E-01
RMM: 9 -0.161159250387E+04 0.12772E-01 -0.22378E-03 2529 0.261E-02 0.227E-01
RMM: 10 -0.161159205227E+04 0.45160E-03 -0.90012E-04 2448 0.195E-02 0.148E-01
RMM: 11 -0.161159224603E+04 -0.19376E-03 -0.70969E-04 2528 0.160E-02 0.148E-01
RMM: 12 -0.161159185627E+04 0.38976E-03 -0.35291E-04 2470 0.119E-02 0.828E-02
RMM: 13 -0.161159167964E+04 0.17663E-03 -0.11485E-04 2305 0.711E-03 0.371E-02
RMM: 14 -0.161159165523E+04 0.24414E-04 -0.36713E-05 1693 0.371E-03 0.218E-02
RMM: 15 -0.161159164956E+04 0.56730E-05 -0.12708E-05 1378 0.220E-03
2704 T= 1418. E= -.14735831E+04 F= -.16115916E+04 E0= -.16115961E+04 EK= 0.52618E+02 SP= 0.85E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 1210 0.8861
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161164185287E+04 -0.50198E-01 -0.11941E+00 2421 0.775E-01 0.538E-01
RMM: 2 -0.161176318595E+04 -0.12133E+00 -0.33261E-01 2907 0.294E-01 0.187E+00
RMM: 3 -0.161173197937E+04 0.31207E-01 -0.47435E-02 2621 0.123E-01 0.157E+00
RMM: 4 -0.161187081347E+04 -0.13883E+00 -0.36475E-02 2505 0.104E-01 0.306E+00
RMM: 5 -0.161182681268E+04 0.44001E-01 -0.23748E-02 2546 0.822E-02 0.153E+00
RMM: 6 -0.161168130401E+04 0.14551E+00 -0.84141E-03 2475 0.549E-02 0.438E-01
RMM: 7 -0.161167832048E+04 0.29835E-02 -0.46008E-03 2526 0.387E-02 0.319E-01
RMM: 8 -0.161168348258E+04 -0.51621E-02 -0.27178E-03 2540 0.283E-02 0.391E-01
RMM: 9 -0.161167970754E+04 0.37750E-02 -0.22111E-03 2585 0.239E-02 0.289E-01
RMM: 10 -0.161167699994E+04 0.27076E-02 -0.14051E-03 2561 0.207E-02 0.198E-01
RMM: 11 -0.161167636327E+04 0.63667E-03 -0.65000E-04 2486 0.161E-02 0.125E-01
RMM: 12 -0.161167608114E+04 0.28214E-03 -0.27288E-04 2369 0.110E-02 0.615E-02
RMM: 13 -0.161167600627E+04 0.74871E-04 -0.80834E-05 2259 0.589E-03 0.374E-02
RMM: 14 -0.161167596886E+04 0.37409E-04 -0.30669E-05 1656 0.332E-03 0.175E-02
RMM: 15 -0.161167596441E+04 0.44522E-05 -0.11270E-05 1375 0.204E-03
2705 T= 1426. E= -.14735829E+04 F= -.16116760E+04 E0= -.16116721E+04 EK= 0.52909E+02 SP= 0.85E+02 SK= 0.23E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161193072086E+04 -0.25475E+00 -0.12027E+00 2422 0.772E-01 0.556E-01
RMM: 2 -0.161206760539E+04 -0.13688E+00 -0.34095E-01 2918 0.296E-01 0.190E+00
RMM: 3 -0.161201673132E+04 0.50874E-01 -0.48712E-02 2613 0.125E-01 0.147E+00
RMM: 4 -0.161261274943E+04 -0.59602E+00 -0.46168E-02 2535 0.108E-01 0.448E+00
RMM: 5 -0.161197652514E+04 0.63622E+00 -0.26384E-02 2512 0.930E-02 0.724E-01
RMM: 6 -0.161197035730E+04 0.61678E-02 -0.73662E-03 2475 0.589E-02 0.426E-01
RMM: 7 -0.161197856539E+04 -0.82081E-02 -0.48359E-03 2572 0.349E-02 0.580E-01
RMM: 8 -0.161196926926E+04 0.92961E-02 -0.34486E-03 2570 0.300E-02 0.343E-01
RMM: 9 -0.161197087946E+04 -0.16102E-02 -0.22027E-03 2580 0.246E-02 0.330E-01
RMM: 10 -0.161196760583E+04 0.32736E-02 -0.14102E-03 2558 0.198E-02 0.202E-01
RMM: 11 -0.161196623646E+04 0.13694E-02 -0.77203E-04 2523 0.162E-02 0.138E-01
RMM: 12 -0.161196580721E+04 0.42925E-03 -0.31611E-04 2419 0.114E-02 0.750E-02
RMM: 13 -0.161196568990E+04 0.11731E-03 -0.10413E-04 2297 0.661E-03 0.424E-02
RMM: 14 -0.161196563898E+04 0.50914E-04 -0.37906E-05 1755 0.378E-03 0.223E-02
RMM: 15 -0.161196562636E+04 0.12625E-04 -0.13196E-05 1381 0.233E-03 0.128E-02
RMM: 16 -0.161196562392E+04 0.24382E-05 -0.50035E-06 1304 0.143E-03
2706 T= 1441. E= -.14735869E+04 F= -.16119656E+04 E0= -.16119561E+04 EK= 0.53467E+02 SP= 0.85E+02 SK= 0.36E-01
Information: wavefunction orthogonal band 1207 0.8706
Information: wavefunction orthogonal band 1209 0.8485
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161247968520E+04 -0.51406E+00 -0.12035E+00 2420 0.778E-01 0.578E-01
RMM: 2 -0.161256945359E+04 -0.89768E-01 -0.33544E-01 2922 0.295E-01 0.126E+00
RMM: 3 -0.161261780291E+04 -0.48349E-01 -0.49168E-02 2589 0.125E-01 0.188E+00
RMM: 4 -0.161321752254E+04 -0.59972E+00 -0.48228E-02 2547 0.108E-01 0.481E+00
RMM: 5 -0.161256431389E+04 0.65321E+00 -0.28678E-02 2522 0.956E-02 0.127E+00
RMM: 6 -0.161252149154E+04 0.42822E-01 -0.11395E-02 2508 0.643E-02 0.552E-01
RMM: 7 -0.161251950596E+04 0.19856E-02 -0.63239E-03 2551 0.420E-02 0.409E-01
RMM: 8 -0.161251754298E+04 0.19630E-02 -0.28160E-03 2492 0.308E-02 0.292E-01
RMM: 9 -0.161251999503E+04 -0.24521E-02 -0.21640E-03 2564 0.232E-02 0.323E-01
RMM: 10 -0.161251471192E+04 0.52831E-02 -0.14281E-03 2545 0.209E-02 0.186E-01
RMM: 11 -0.161251457936E+04 0.13256E-03 -0.78140E-04 2501 0.171E-02 0.139E-01
RMM: 12 -0.161251421617E+04 0.36319E-03 -0.37405E-04 2442 0.121E-02 0.877E-02
RMM: 13 -0.161251400091E+04 0.21527E-03 -0.11971E-04 2306 0.734E-03 0.398E-02
RMM: 14 -0.161251397026E+04 0.30642E-04 -0.39644E-05 1730 0.402E-03 0.192E-02
RMM: 15 -0.161251396686E+04 0.34052E-05 -0.14251E-05 1397 0.237E-03
2707 T= 1465. E= -.14735803E+04 F= -.16125140E+04 E0= -.16125043E+04 EK= 0.54351E+02 SP= 0.85E+02 SK= 0.46E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161333207323E+04 -0.81810E+00 -0.12384E+00 2420 0.789E-01 0.620E-01
RMM: 2 -0.161340984203E+04 -0.77769E-01 -0.35467E-01 2926 0.299E-01 0.128E+00
RMM: 3 -0.161353792848E+04 -0.12809E+00 -0.51427E-02 2573 0.129E-01 0.259E+00
RMM: 4 -0.161405390087E+04 -0.51597E+00 -0.55268E-02 2564 0.118E-01 0.444E+00
RMM: 5 -0.161338503981E+04 0.66886E+00 -0.26867E-02 2511 0.932E-02 0.716E-01
RMM: 6 -0.161338279553E+04 0.22443E-02 -0.11702E-02 2555 0.598E-02 0.643E-01
RMM: 7 -0.161337232862E+04 0.10467E-01 -0.43735E-03 2481 0.383E-02 0.377E-01
RMM: 8 -0.161338425666E+04 -0.11928E-01 -0.48597E-03 2611 0.336E-02 0.573E-01
RMM: 9 -0.161336930217E+04 0.14954E-01 -0.26264E-03 2544 0.280E-02 0.245E-01
RMM: 10 -0.161336838193E+04 0.92025E-03 -0.10621E-03 2462 0.208E-02 0.175E-01
RMM: 11 -0.161336827515E+04 0.10677E-03 -0.61177E-04 2465 0.162E-02 0.113E-01
RMM: 12 -0.161336809591E+04 0.17924E-03 -0.26897E-04 2402 0.109E-02 0.787E-02
RMM: 13 -0.161336798065E+04 0.11527E-03 -0.87346E-05 2270 0.633E-03 0.345E-02
RMM: 14 -0.161336796993E+04 0.10712E-04 -0.34690E-05 1654 0.340E-03 0.233E-02
RMM: 15 -0.161336796319E+04 0.67478E-05 -0.14359E-05 1404 0.216E-03
2708 T= 1498. E= -.14735918E+04 F= -.16133680E+04 E0= -.16133645E+04 EK= 0.55560E+02 SP= 0.84E+02 SK= 0.50E-01
Information: wavefunction orthogonal band 1203 0.8968
Information: wavefunction orthogonal band 1205 0.8940
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161437489268E+04 -0.10069E+01 -0.12134E+00 2420 0.779E-01 0.612E-01
RMM: 2 -0.161447159050E+04 -0.96698E-01 -0.35166E-01 2928 0.297E-01 0.159E+00
RMM: 3 -0.161454108777E+04 -0.69497E-01 -0.50911E-02 2581 0.129E-01 0.233E+00
RMM: 4 -0.161455460780E+04 -0.13520E-01 -0.44266E-02 2537 0.110E-01 0.253E+00
RMM: 5 -0.161446285118E+04 0.91757E-01 -0.19437E-02 2485 0.848E-02 0.116E+00
RMM: 6 -0.161443004560E+04 0.32806E-01 -0.72881E-03 2543 0.458E-02 0.738E-01
RMM: 7 -0.161441227709E+04 0.17769E-01 -0.45020E-03 2510 0.384E-02 0.307E-01
RMM: 8 -0.161441631718E+04 -0.40401E-02 -0.24502E-03 2495 0.285E-02 0.367E-01
RMM: 9 -0.161441370639E+04 0.26108E-02 -0.18928E-03 2552 0.230E-02 0.282E-01
RMM: 10 -0.161441146120E+04 0.22452E-02 -0.14110E-03 2564 0.207E-02 0.197E-01
RMM: 11 -0.161441057068E+04 0.89053E-03 -0.63178E-04 2476 0.159E-02 0.106E-01
RMM: 12 -0.161441040346E+04 0.16721E-03 -0.24437E-04 2332 0.104E-02 0.686E-02
RMM: 13 -0.161441032163E+04 0.81834E-04 -0.74709E-05 2183 0.587E-03 0.301E-02
RMM: 14 -0.161441031158E+04 0.10045E-04 -0.27957E-05 1608 0.313E-03 0.217E-02
RMM: 15 -0.161441030537E+04 0.62065E-05 -0.12037E-05 1375 0.207E-03
2709 T= 1535. E= -.14736203E+04 F= -.16144103E+04 E0= -.16144174E+04 EK= 0.56951E+02 SP= 0.84E+02 SK= 0.46E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161529598282E+04 -0.88567E+00 -0.12280E+00 2421 0.781E-01 0.601E-01
RMM: 2 -0.161539240173E+04 -0.96419E-01 -0.35459E-01 2936 0.299E-01 0.145E+00
RMM: 3 -0.161545785378E+04 -0.65452E-01 -0.52944E-02 2591 0.130E-01 0.225E+00
RMM: 4 -0.161584560981E+04 -0.38776E+00 -0.44822E-02 2533 0.109E-01 0.386E+00
RMM: 5 -0.161535265303E+04 0.49296E+00 -0.21564E-02 2501 0.857E-02 0.810E-01
RMM: 6 -0.161533984611E+04 0.12807E-01 -0.96559E-03 2539 0.565E-02 0.522E-01
RMM: 7 -0.161533718609E+04 0.26600E-02 -0.36947E-03 2457 0.364E-02 0.409E-01
RMM: 8 -0.161534226988E+04 -0.50838E-02 -0.34559E-03 2594 0.288E-02 0.477E-01
RMM: 9 -0.161533239733E+04 0.98725E-02 -0.15290E-03 2489 0.232E-02 0.173E-01
RMM: 10 -0.161533256885E+04 -0.17152E-03 -0.93642E-04 2498 0.189E-02 0.160E-01
RMM: 11 -0.161533241666E+04 0.15219E-03 -0.53023E-04 2493 0.145E-02 0.997E-02
RMM: 12 -0.161533218370E+04 0.23297E-03 -0.21125E-04 2357 0.923E-03 0.729E-02
RMM: 13 -0.161533206894E+04 0.11476E-03 -0.85498E-05 2248 0.571E-03 0.329E-02
RMM: 14 -0.161533205870E+04 0.10241E-04 -0.30737E-05 1643 0.335E-03 0.262E-02
RMM: 15 -0.161533204676E+04 0.11936E-04 -0.16048E-05 1428 0.225E-03 0.183E-02
RMM: 16 -0.161533204028E+04 0.64809E-05 -0.62640E-06 1369 0.155E-03
2710 T= 1569. E= -.14736524E+04 F= -.16153320E+04 E0= -.16153509E+04 EK= 0.58194E+02 SP= 0.83E+02 SK= 0.35E-01
Information: wavefunction orthogonal band 1208 0.8786
Information: wavefunction orthogonal band 1209 0.8629
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161571301239E+04 -0.38097E+00 -0.12388E+00 2420 0.793E-01 0.586E-01
RMM: 2 -0.161576935409E+04 -0.56342E-01 -0.33709E-01 2923 0.301E-01 0.819E-01
RMM: 3 -0.161600464031E+04 -0.23529E+00 -0.59968E-02 2566 0.136E-01 0.278E+00
RMM: 4 -0.161586559799E+04 0.13904E+00 -0.28686E-02 2473 0.991E-02 0.178E+00
RMM: 5 -0.161580446428E+04 0.61134E-01 -0.12223E-02 2560 0.623E-02 0.152E+00
RMM: 6 -0.161575288383E+04 0.51580E-01 -0.74805E-03 2514 0.480E-02 0.516E-01
RMM: 7 -0.161574928516E+04 0.35987E-02 -0.33460E-03 2482 0.354E-02 0.302E-01
RMM: 8 -0.161575159673E+04 -0.23116E-02 -0.19977E-03 2523 0.248E-02 0.317E-01
RMM: 9 -0.161575075319E+04 0.84354E-03 -0.17505E-03 2577 0.219E-02 0.287E-01
RMM: 10 -0.161574847910E+04 0.22741E-02 -0.13463E-03 2586 0.203E-02 0.183E-01
RMM: 11 -0.161574816913E+04 0.30997E-03 -0.74932E-04 2528 0.163E-02 0.126E-01
RMM: 12 -0.161574765550E+04 0.51363E-03 -0.30118E-04 2456 0.109E-02 0.714E-02
RMM: 13 -0.161574751185E+04 0.14365E-03 -0.85958E-05 2285 0.624E-03 0.359E-02
RMM: 14 -0.161574749421E+04 0.17644E-04 -0.28408E-05 1627 0.337E-03 0.220E-02
RMM: 15 -0.161574749215E+04 0.20557E-05 -0.12267E-05 1379 0.218E-03
2711 T= 1587. E= -.14736718E+04 F= -.16157475E+04 E0= -.16157763E+04 EK= 0.58882E+02 SP= 0.83E+02 SK= 0.21E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161540035660E+04 0.34714E+00 -0.13076E+00 2420 0.809E-01 0.590E-01
RMM: 2 -0.161543575340E+04 -0.35397E-01 -0.34998E-01 2921 0.309E-01 0.436E-01
RMM: 3 -0.161626623349E+04 -0.83048E+00 -0.85870E-02 2575 0.156E-01 0.536E+00
RMM: 4 -0.161549812841E+04 0.76811E+00 -0.37409E-02 2449 0.116E-01 0.160E+00
RMM: 5 -0.161545617217E+04 0.41956E-01 -0.13797E-02 2547 0.702E-02 0.768E-01
RMM: 6 -0.161545481285E+04 0.13593E-02 -0.94240E-03 2606 0.480E-02 0.543E-01
RMM: 7 -0.161543947590E+04 0.15337E-01 -0.37290E-03 2477 0.345E-02 0.392E-01
RMM: 8 -0.161543878348E+04 0.69242E-03 -0.19179E-03 2491 0.263E-02 0.249E-01
RMM: 9 -0.161544238091E+04 -0.35974E-02 -0.20385E-03 2617 0.220E-02 0.382E-01
RMM: 10 -0.161543747830E+04 0.49026E-02 -0.14017E-03 2589 0.206E-02 0.183E-01
RMM: 11 -0.161543685250E+04 0.62580E-03 -0.69224E-04 2495 0.169E-02 0.110E-01
RMM: 12 -0.161543669211E+04 0.16040E-03 -0.24508E-04 2395 0.106E-02 0.644E-02
RMM: 13 -0.161543663767E+04 0.54432E-04 -0.84074E-05 2277 0.565E-03 0.388E-02
RMM: 14 -0.161543661046E+04 0.27209E-04 -0.26967E-05 1624 0.329E-03 0.184E-02
RMM: 15 -0.161543661147E+04 -0.10074E-05 -0.12267E-05 1378 0.210E-03
2712 T= 1585. E= -.14736609E+04 F= -.16154366E+04 E0= -.16154720E+04 EK= 0.58792E+02 SP= 0.83E+02 SK= 0.93E-02
Information: wavefunction orthogonal band 1210 0.8650
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161450124585E+04 0.93536E+00 -0.14210E+00 2420 0.847E-01 0.601E-01
RMM: 2 -0.161453717162E+04 -0.35926E-01 -0.36666E-01 2921 0.322E-01 0.422E-01
RMM: 3 -0.161477338703E+04 -0.23622E+00 -0.70709E-02 2574 0.149E-01 0.287E+00
RMM: 4 -0.161469939471E+04 0.73992E-01 -0.30388E-02 2495 0.994E-02 0.251E+00
RMM: 5 -0.161455947872E+04 0.13992E+00 -0.15293E-02 2495 0.742E-02 0.991E-01
RMM: 6 -0.161457797025E+04 -0.18492E-01 -0.95522E-03 2617 0.475E-02 0.910E-01
RMM: 7 -0.161454230842E+04 0.35662E-01 -0.48994E-03 2510 0.391E-02 0.370E-01
RMM: 8 -0.161454722425E+04 -0.49158E-02 -0.33243E-03 2545 0.312E-02 0.420E-01
RMM: 9 -0.161454269757E+04 0.45267E-02 -0.24261E-03 2581 0.257E-02 0.313E-01
RMM: 10 -0.161453996230E+04 0.27353E-02 -0.17580E-03 2577 0.234E-02 0.199E-01
RMM: 11 -0.161453950975E+04 0.45255E-03 -0.96837E-04 2517 0.193E-02 0.163E-01
RMM: 12 -0.161453893639E+04 0.57336E-03 -0.34752E-04 2428 0.126E-02 0.717E-02
RMM: 13 -0.161453886688E+04 0.69509E-04 -0.10210E-04 2310 0.680E-03 0.369E-02
RMM: 14 -0.161453885254E+04 0.14344E-04 -0.31749E-05 1658 0.347E-03 0.196E-02
RMM: 15 -0.161453885219E+04 0.34242E-06 -0.11304E-05 1381 0.201E-03
2713 T= 1565. E= -.14736255E+04 F= -.16145389E+04 E0= -.16145773E+04 EK= 0.58057E+02 SP= 0.83E+02 SK= 0.30E-02
Information: wavefunction orthogonal band 1206 0.8965
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161348484105E+04 0.10540E+01 -0.14227E+00 2420 0.858E-01 0.642E-01
RMM: 2 -0.161352874044E+04 -0.43899E-01 -0.36303E-01 2929 0.319E-01 0.721E-01
RMM: 3 -0.161407102069E+04 -0.54228E+00 -0.73453E-02 2560 0.151E-01 0.454E+00
RMM: 4 -0.161364722032E+04 0.42380E+00 -0.37596E-02 2488 0.112E-01 0.228E+00
RMM: 5 -0.161356024486E+04 0.86975E-01 -0.14429E-02 2500 0.727E-02 0.891E-01
RMM: 6 -0.161354308993E+04 0.17155E-01 -0.93773E-03 2574 0.500E-02 0.604E-01
RMM: 7 -0.161352426178E+04 0.18828E-01 -0.51529E-03 2493 0.409E-02 0.348E-01
RMM: 8 -0.161352508127E+04 -0.81948E-03 -0.26925E-03 2514 0.302E-02 0.316E-01
RMM: 9 -0.161352724317E+04 -0.21619E-02 -0.21870E-03 2572 0.244E-02 0.359E-01
RMM: 10 -0.161352327519E+04 0.39680E-02 -0.18055E-03 2593 0.226E-02 0.219E-01
RMM: 11 -0.161352191706E+04 0.13581E-02 -0.88091E-04 2487 0.190E-02 0.128E-01
RMM: 12 -0.161352164531E+04 0.27175E-03 -0.31817E-04 2425 0.123E-02 0.676E-02
RMM: 13 -0.161352157922E+04 0.66086E-04 -0.94220E-05 2294 0.625E-03 0.427E-02
RMM: 14 -0.161352154081E+04 0.38414E-04 -0.33092E-05 1676 0.354E-03 0.218E-02
RMM: 15 -0.161352153701E+04 0.38012E-05 -0.13058E-05 1381 0.217E-03
2714 T= 1540. E= -.14735925E+04 F= -.16135215E+04 E0= -.16135599E+04 EK= 0.57136E+02 SP= 0.83E+02 SK= 0.67E-03
Information: wavefunction orthogonal band 1209 0.8954
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161283118647E+04 0.69035E+00 -0.13098E+00 2421 0.819E-01 0.584E-01
RMM: 2 -0.161294893831E+04 -0.11775E+00 -0.35948E-01 2931 0.307E-01 0.163E+00
RMM: 3 -0.161293323573E+04 0.15703E-01 -0.50607E-02 2599 0.128E-01 0.164E+00
RMM: 4 -0.161294718414E+04 -0.13948E-01 -0.33942E-02 2583 0.956E-02 0.111E+00
RMM: 5 -0.161291341585E+04 0.33768E-01 -0.13483E-02 2465 0.660E-02 0.115E+00
RMM: 6 -0.161287687006E+04 0.36546E-01 -0.58728E-03 2529 0.414E-02 0.700E-01
RMM: 7 -0.161286840475E+04 0.84653E-02 -0.38071E-03 2546 0.349E-02 0.273E-01
RMM: 8 -0.161287865769E+04 -0.10253E-01 -0.35032E-03 2637 0.293E-02 0.460E-01
RMM: 9 -0.161286946048E+04 0.91972E-02 -0.24868E-03 2620 0.253E-02 0.263E-01
RMM: 10 -0.161286747660E+04 0.19839E-02 -0.11769E-03 2506 0.215E-02 0.130E-01
RMM: 11 -0.161286744641E+04 0.30191E-04 -0.48413E-04 2442 0.145E-02 0.102E-01
RMM: 12 -0.161286724480E+04 0.20161E-03 -0.16826E-04 2320 0.865E-03 0.489E-02
RMM: 13 -0.161286718145E+04 0.63355E-04 -0.49376E-05 1931 0.452E-03 0.248E-02
RMM: 14 -0.161286716965E+04 0.11795E-04 -0.20586E-05 1476 0.274E-03 0.169E-02
RMM: 15 -0.161286716823E+04 0.14244E-05 -0.91482E-06 1375 0.182E-03
2715 T= 1524. E= -.14735811E+04 F= -.16128672E+04 E0= -.16129032E+04 EK= 0.56519E+02 SP= 0.83E+02 SK= 0.70E-04
Information: wavefunction orthogonal band 1210 0.8803
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161271091172E+04 0.15626E+00 -0.13019E+00 2421 0.820E-01 0.601E-01
RMM: 2 -0.161274808408E+04 -0.37172E-01 -0.34764E-01 2936 0.304E-01 0.524E-01
RMM: 3 -0.161328712679E+04 -0.53904E+00 -0.75406E-02 2534 0.151E-01 0.418E+00
RMM: 4 -0.161282599995E+04 0.46113E+00 -0.39024E-02 2458 0.115E-01 0.118E+00
RMM: 5 -0.161286094555E+04 -0.34946E-01 -0.17818E-02 2574 0.753E-02 0.204E+00
RMM: 6 -0.161275012157E+04 0.11082E+00 -0.74797E-03 2485 0.495E-02 0.556E-01
RMM: 7 -0.161275023128E+04 -0.10971E-03 -0.46622E-03 2513 0.402E-02 0.389E-01
RMM: 8 -0.161275425022E+04 -0.40189E-02 -0.32286E-03 2563 0.298E-02 0.424E-01
RMM: 9 -0.161274826435E+04 0.59859E-02 -0.21075E-03 2560 0.239E-02 0.246E-01
RMM: 10 -0.161274647546E+04 0.17889E-02 -0.10366E-03 2486 0.204E-02 0.145E-01
RMM: 11 -0.161274640293E+04 0.72528E-04 -0.55099E-04 2448 0.159E-02 0.113E-01
RMM: 12 -0.161274619719E+04 0.20574E-03 -0.21204E-04 2347 0.101E-02 0.512E-02
RMM: 13 -0.161274616526E+04 0.31931E-04 -0.63110E-05 2094 0.509E-03 0.325E-02
RMM: 14 -0.161274614927E+04 0.15995E-04 -0.21926E-05 1506 0.290E-03 0.163E-02
RMM: 15 -0.161274614758E+04 0.16865E-05 -0.85407E-06 1367 0.179E-03
2716 T= 1520. E= -.14735853E+04 F= -.16127461E+04 E0= -.16127793E+04 EK= 0.56397E+02 SP= 0.83E+02 SK= 0.14E-04
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161304621655E+04 -0.30007E+00 -0.13878E+00 2420 0.847E-01 0.673E-01
RMM: 2 -0.161308264070E+04 -0.36424E-01 -0.37122E-01 2940 0.313E-01 0.492E-01
RMM: 3 -0.161392028411E+04 -0.83764E+00 -0.94409E-02 2531 0.169E-01 0.597E+00
RMM: 4 -0.161319884800E+04 0.72144E+00 -0.48027E-02 2472 0.127E-01 0.134E+00
RMM: 5 -0.161315675944E+04 0.42089E-01 -0.18404E-02 2511 0.828E-02 0.154E+00
RMM: 6 -0.161309364958E+04 0.63110E-01 -0.82786E-03 2497 0.508E-02 0.657E-01
RMM: 7 -0.161309013564E+04 0.35139E-02 -0.62257E-03 2556 0.443E-02 0.440E-01
RMM: 8 -0.161309283658E+04 -0.27009E-02 -0.38186E-03 2554 0.323E-02 0.471E-01
RMM: 9 -0.161308494933E+04 0.78872E-02 -0.19903E-03 2518 0.251E-02 0.219E-01
RMM: 10 -0.161308408727E+04 0.86206E-03 -0.11857E-03 2496 0.213E-02 0.170E-01
RMM: 11 -0.161308398274E+04 0.10452E-03 -0.71740E-04 2488 0.169E-02 0.128E-01
RMM: 12 -0.161308360479E+04 0.37795E-03 -0.29564E-04 2431 0.111E-02 0.775E-02
RMM: 13 -0.161308345600E+04 0.14879E-03 -0.90072E-05 2288 0.642E-03 0.319E-02
RMM: 14 -0.161308344644E+04 0.95589E-05 -0.31056E-05 1627 0.333E-03
2717 T= 1528. E= -.14736019E+04 F= -.16130834E+04 E0= -.16131150E+04 EK= 0.56702E+02 SP= 0.83E+02 SK= 0.29E-03
Information: wavefunction orthogonal band 1205 0.8622
Information: wavefunction orthogonal band 1208 0.8936
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161365613472E+04 -0.57268E+00 -0.13743E+00 2422 0.840E-01 0.668E-01
RMM: 2 -0.161369557057E+04 -0.39436E-01 -0.36635E-01 2918 0.313E-01 0.612E-01
RMM: 3 -0.161449307126E+04 -0.79750E+00 -0.87878E-02 2538 0.163E-01 0.569E+00
RMM: 4 -0.161375448567E+04 0.73859E+00 -0.42425E-02 2453 0.123E-01 0.137E+00
RMM: 5 -0.161376684268E+04 -0.12357E-01 -0.17022E-02 2500 0.805E-02 0.162E+00
RMM: 6 -0.161371622150E+04 0.50621E-01 -0.92502E-03 2510 0.521E-02 0.647E-01
RMM: 7 -0.161369806535E+04 0.18156E-01 -0.51698E-03 2493 0.429E-02 0.411E-01
RMM: 8 -0.161370099590E+04 -0.29306E-02 -0.32797E-03 2523 0.316E-02 0.397E-01
RMM: 9 -0.161369560121E+04 0.53947E-02 -0.19472E-03 2527 0.236E-02 0.226E-01
RMM: 10 -0.161369448084E+04 0.11204E-02 -0.11966E-03 2523 0.199E-02 0.172E-01
RMM: 11 -0.161369431127E+04 0.16957E-03 -0.78674E-04 2523 0.166E-02 0.137E-01
RMM: 12 -0.161369375952E+04 0.55175E-03 -0.34216E-04 2452 0.118E-02 0.743E-02
RMM: 13 -0.161369363579E+04 0.12373E-03 -0.10196E-04 2290 0.665E-03 0.376E-02
RMM: 14 -0.161369360796E+04 0.27827E-04 -0.37327E-05 1679 0.365E-03 0.213E-02
RMM: 15 -0.161369360447E+04 0.34909E-05 -0.12295E-05 1384 0.220E-03
2718 T= 1543. E= -.14736264E+04 F= -.16136936E+04 E0= -.16137243E+04 EK= 0.57245E+02 SP= 0.83E+02 SK= 0.14E-02
Information: wavefunction orthogonal band 1199 0.8944
Information: wavefunction orthogonal band 1207 0.8968
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161425934506E+04 -0.56574E+00 -0.13595E+00 2420 0.836E-01 0.611E-01
RMM: 2 -0.161431626485E+04 -0.56920E-01 -0.35632E-01 2897 0.313E-01 0.890E-01
RMM: 3 -0.161459063588E+04 -0.27437E+00 -0.62641E-02 2563 0.140E-01 0.334E+00
RMM: 4 -0.161439633824E+04 0.19430E+00 -0.41364E-02 2507 0.112E-01 0.191E+00
RMM: 5 -0.161431290983E+04 0.83428E-01 -0.15808E-02 2452 0.802E-02 0.863E-01
RMM: 6 -0.161435090223E+04 -0.37992E-01 -0.96183E-03 2580 0.474E-02 0.115E+00
RMM: 7 -0.161429799761E+04 0.52905E-01 -0.56634E-03 2513 0.421E-02 0.328E-01
RMM: 8 -0.161429684678E+04 0.11508E-02 -0.18308E-03 2426 0.281E-02 0.231E-01
RMM: 9 -0.161429797771E+04 -0.11309E-02 -0.14640E-03 2509 0.229E-02 0.194E-01
RMM: 10 -0.161430244318E+04 -0.44655E-02 -0.21029E-03 2698 0.214E-02 0.343E-01
RMM: 11 -0.161429660002E+04 0.58432E-02 -0.12560E-03 2597 0.195E-02 0.158E-01
RMM: 12 -0.161429616047E+04 0.43955E-03 -0.41597E-04 2445 0.124E-02 0.664E-02
RMM: 13 -0.161429607555E+04 0.84924E-04 -0.11048E-04 2291 0.676E-03 0.330E-02
RMM: 14 -0.161429606480E+04 0.10745E-04 -0.39516E-05 1701 0.354E-03 0.210E-02
RMM: 15 -0.161429606315E+04 0.16503E-05 -0.12419E-05 1403 0.212E-03
2719 T= 1556. E= -.14736480E+04 F= -.16142961E+04 E0= -.16143249E+04 EK= 0.57742E+02 SP= 0.83E+02 SK= 0.41E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161456608115E+04 -0.27002E+00 -0.14543E+00 2420 0.868E-01 0.607E-01
RMM: 2 -0.161464593205E+04 -0.79851E-01 -0.37592E-01 2897 0.324E-01 0.113E+00
RMM: 3 -0.161477367626E+04 -0.12774E+00 -0.60704E-02 2607 0.138E-01 0.258E+00
RMM: 4 -0.161472227812E+04 0.51398E-01 -0.37816E-02 2509 0.107E-01 0.144E+00
RMM: 5 -0.161470537022E+04 0.16908E-01 -0.17028E-02 2478 0.750E-02 0.174E+00
RMM: 6 -0.161460745377E+04 0.97916E-01 -0.65078E-03 2478 0.474E-02 0.461E-01
RMM: 7 -0.161460858231E+04 -0.11285E-02 -0.46711E-03 2558 0.378E-02 0.380E-01
RMM: 8 -0.161461182842E+04 -0.32461E-02 -0.30531E-03 2547 0.285E-02 0.422E-01
RMM: 9 -0.161460613944E+04 0.56890E-02 -0.17977E-03 2517 0.239E-02 0.242E-01
RMM: 10 -0.161460565449E+04 0.48495E-03 -0.12987E-03 2529 0.215E-02 0.172E-01
RMM: 11 -0.161460527469E+04 0.37979E-03 -0.71368E-04 2497 0.170E-02 0.139E-01
RMM: 12 -0.161460489021E+04 0.38449E-03 -0.26840E-04 2417 0.109E-02 0.702E-02
RMM: 13 -0.161460481154E+04 0.78661E-04 -0.87973E-05 2259 0.620E-03 0.367E-02
RMM: 14 -0.161460480054E+04 0.11008E-04 -0.34741E-05 1674 0.364E-03 0.221E-02
RMM: 15 -0.161460479871E+04 0.18320E-05 -0.15464E-05 1419 0.238E-03
2720 T= 1561. E= -.14736464E+04 F= -.16146048E+04 E0= -.16146294E+04 EK= 0.57915E+02 SP= 0.83E+02 SK= 0.94E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161452058135E+04 0.84219E-01 -0.15749E+00 2422 0.898E-01 0.639E-01
RMM: 2 -0.161457410787E+04 -0.53527E-01 -0.41469E-01 2912 0.338E-01 0.684E-01
RMM: 3 -0.161504601583E+04 -0.47191E+00 -0.80052E-02 2554 0.156E-01 0.387E+00
RMM: 4 -0.161469911498E+04 0.34690E+00 -0.40705E-02 2452 0.120E-01 0.236E+00
RMM: 5 -0.161466720188E+04 0.31913E-01 -0.20269E-02 2517 0.820E-02 0.165E+00
RMM: 6 -0.161457210140E+04 0.95100E-01 -0.10976E-02 2542 0.574E-02 0.538E-01
RMM: 7 -0.161456621397E+04 0.58874E-02 -0.38488E-03 2455 0.396E-02 0.362E-01
RMM: 8 -0.161457250940E+04 -0.62954E-02 -0.33376E-03 2565 0.298E-02 0.453E-01
RMM: 9 -0.161456573265E+04 0.67767E-02 -0.20462E-03 2546 0.242E-02 0.254E-01
RMM: 10 -0.161456482547E+04 0.90718E-03 -0.13867E-03 2534 0.220E-02 0.184E-01
RMM: 11 -0.161456455318E+04 0.27229E-03 -0.88614E-04 2522 0.179E-02 0.135E-01
RMM: 12 -0.161456396968E+04 0.58350E-03 -0.36861E-04 2459 0.120E-02 0.788E-02
RMM: 13 -0.161456381886E+04 0.15082E-03 -0.10133E-04 2289 0.684E-03 0.353E-02
RMM: 14 -0.161456380725E+04 0.11612E-04 -0.33660E-05 1676 0.362E-03 0.206E-02
RMM: 15 -0.161456380633E+04 0.92134E-06 -0.13314E-05 1386 0.221E-03
2721 T= 1555. E= -.14736356E+04 F= -.16145638E+04 E0= -.16145829E+04 EK= 0.57689E+02 SP= 0.83E+02 SK= 0.17E-01
Information: wavefunction orthogonal band 1202 0.8874
Information: wavefunction orthogonal band 1209 0.8604
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161427141398E+04 0.29239E+00 -0.15563E+00 2423 0.888E-01 0.597E-01
RMM: 2 -0.161431880763E+04 -0.47394E-01 -0.41162E-01 2915 0.336E-01 0.676E-01
RMM: 3 -0.161481862381E+04 -0.49982E+00 -0.78995E-02 2576 0.155E-01 0.439E+00
RMM: 4 -0.161442772068E+04 0.39090E+00 -0.38256E-02 2465 0.115E-01 0.232E+00
RMM: 5 -0.161437979394E+04 0.47927E-01 -0.17478E-02 2508 0.793E-02 0.117E+00
RMM: 6 -0.161432808257E+04 0.51711E-01 -0.88897E-03 2559 0.511E-02 0.517E-01
RMM: 7 -0.161431790145E+04 0.10181E-01 -0.38680E-03 2453 0.381E-02 0.389E-01
RMM: 8 -0.161432077986E+04 -0.28784E-02 -0.27672E-03 2520 0.289E-02 0.411E-01
RMM: 9 -0.161431657453E+04 0.42053E-02 -0.17067E-03 2519 0.231E-02 0.230E-01
RMM: 10 -0.161431576642E+04 0.80811E-03 -0.13114E-03 2530 0.215E-02 0.206E-01
RMM: 11 -0.161431560900E+04 0.15741E-03 -0.92551E-04 2539 0.180E-02 0.127E-01
RMM: 12 -0.161431491208E+04 0.69692E-03 -0.32513E-04 2444 0.111E-02 0.705E-02
RMM: 13 -0.161431476514E+04 0.14695E-03 -0.95846E-05 2288 0.642E-03 0.318E-02
RMM: 14 -0.161431475220E+04 0.12938E-04 -0.34871E-05 1667 0.347E-03 0.209E-02
RMM: 15 -0.161431474871E+04 0.34913E-05 -0.15421E-05 1424 0.230E-03
2722 T= 1542. E= -.14736215E+04 F= -.16143147E+04 E0= -.16143291E+04 EK= 0.57207E+02 SP= 0.83E+02 SK= 0.24E-01
Information: wavefunction orthogonal band 1205 0.8916
Information: wavefunction orthogonal band 1210 0.8709
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161399466385E+04 0.32009E+00 -0.15096E+00 2420 0.887E-01 0.615E-01
RMM: 2 -0.161406855244E+04 -0.73889E-01 -0.38677E-01 2905 0.330E-01 0.931E-01
RMM: 3 -0.161426353479E+04 -0.19498E+00 -0.68483E-02 2603 0.144E-01 0.257E+00
RMM: 4 -0.161412337241E+04 0.14016E+00 -0.38812E-02 2476 0.112E-01 0.181E+00
RMM: 5 -0.161416249680E+04 -0.39124E-01 -0.18077E-02 2491 0.793E-02 0.216E+00
RMM: 6 -0.161405251424E+04 0.10998E+00 -0.96949E-03 2553 0.536E-02 0.757E-01
RMM: 7 -0.161403696498E+04 0.15549E-01 -0.47282E-03 2483 0.418E-02 0.300E-01
RMM: 8 -0.161404665553E+04 -0.96906E-02 -0.43123E-03 2570 0.338E-02 0.490E-01
RMM: 9 -0.161403658738E+04 0.10068E-01 -0.26143E-03 2550 0.274E-02 0.261E-01
RMM: 10 -0.161403510136E+04 0.14860E-02 -0.13106E-03 2493 0.227E-02 0.196E-01
RMM: 11 -0.161403500541E+04 0.95946E-04 -0.76592E-04 2494 0.175E-02 0.126E-01
RMM: 12 -0.161403462639E+04 0.37902E-03 -0.33538E-04 2453 0.116E-02 0.804E-02
RMM: 13 -0.161403450110E+04 0.12529E-03 -0.10032E-04 2288 0.696E-03 0.340E-02
RMM: 14 -0.161403448683E+04 0.14269E-04 -0.33981E-05 1652 0.351E-03 0.214E-02
RMM: 15 -0.161403448355E+04 0.32864E-05 -0.11577E-05 1375 0.215E-03
2723 T= 1527. E= -.14736066E+04 F= -.16140345E+04 E0= -.16140470E+04 EK= 0.56658E+02 SP= 0.84E+02 SK= 0.31E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161384608706E+04 0.18840E+00 -0.15218E+00 2421 0.894E-01 0.646E-01
RMM: 2 -0.161395541198E+04 -0.10932E+00 -0.39277E-01 2912 0.329E-01 0.125E+00
RMM: 3 -0.161402508590E+04 -0.69674E-01 -0.65550E-02 2586 0.143E-01 0.210E+00
RMM: 4 -0.161414291014E+04 -0.11782E+00 -0.47838E-02 2504 0.119E-01 0.319E+00
RMM: 5 -0.161407986500E+04 0.63045E-01 -0.26371E-02 2505 0.905E-02 0.253E+00
RMM: 6 -0.161389277890E+04 0.18709E+00 -0.13123E-02 2485 0.687E-02 0.521E-01
RMM: 7 -0.161388946038E+04 0.33185E-02 -0.69177E-03 2554 0.464E-02 0.362E-01
RMM: 8 -0.161389641220E+04 -0.69518E-02 -0.41601E-03 2519 0.348E-02 0.441E-01
RMM: 9 -0.161388855233E+04 0.78599E-02 -0.24805E-03 2523 0.271E-02 0.293E-01
RMM: 10 -0.161388611986E+04 0.24325E-02 -0.12436E-03 2478 0.225E-02 0.175E-01
RMM: 11 -0.161388604891E+04 0.70941E-04 -0.68975E-04 2468 0.173E-02 0.113E-01
RMM: 12 -0.161388579699E+04 0.25192E-03 -0.27008E-04 2413 0.109E-02 0.708E-02
RMM: 13 -0.161388571865E+04 0.78342E-04 -0.91882E-05 2286 0.614E-03 0.379E-02
RMM: 14 -0.161388568564E+04 0.33011E-04 -0.35621E-05 1666 0.357E-03 0.190E-02
RMM: 15 -0.161388568176E+04 0.38800E-05 -0.12881E-05 1380 0.223E-03
2724 T= 1515. E= -.14735971E+04 F= -.16138857E+04 E0= -.16138999E+04 EK= 0.56213E+02 SP= 0.84E+02 SK= 0.35E-01
Information: wavefunction orthogonal band 1208 0.8913
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161389756721E+04 -0.11882E-01 -0.14584E+00 2421 0.869E-01 0.609E-01
RMM: 2 -0.161395634357E+04 -0.58776E-01 -0.38715E-01 2921 0.322E-01 0.799E-01
RMM: 3 -0.161422911397E+04 -0.27277E+00 -0.66391E-02 2591 0.143E-01 0.321E+00
RMM: 4 -0.161418263073E+04 0.46483E-01 -0.40155E-02 2520 0.110E-01 0.243E+00
RMM: 5 -0.161400192865E+04 0.18070E+00 -0.17140E-02 2486 0.757E-02 0.156E+00
RMM: 6 -0.161394327804E+04 0.58651E-01 -0.10553E-02 2523 0.578E-02 0.513E-01
RMM: 7 -0.161394071385E+04 0.25642E-02 -0.49020E-03 2533 0.401E-02 0.350E-01
RMM: 8 -0.161394582838E+04 -0.51145E-02 -0.30703E-03 2525 0.300E-02 0.438E-01
RMM: 9 -0.161393941392E+04 0.64145E-02 -0.20172E-03 2530 0.248E-02 0.243E-01
RMM: 10 -0.161393807292E+04 0.13410E-02 -0.11885E-03 2492 0.213E-02 0.184E-01
RMM: 11 -0.161393788671E+04 0.18622E-03 -0.67913E-04 2486 0.166E-02 0.142E-01
RMM: 12 -0.161393748100E+04 0.40571E-03 -0.27392E-04 2407 0.111E-02 0.642E-02
RMM: 13 -0.161393742408E+04 0.56920E-04 -0.92662E-05 2284 0.632E-03 0.297E-02
RMM: 14 -0.161393741245E+04 0.11621E-04 -0.36446E-05 1679 0.339E-03 0.210E-02
RMM: 15 -0.161393740950E+04 0.29534E-05 -0.12535E-05 1378 0.216E-03
2725 T= 1508. E= -.14736027E+04 F= -.16139374E+04 E0= -.16139555E+04 EK= 0.55940E+02 SP= 0.84E+02 SK= 0.37E-01
Information: wavefunction orthogonal band 1196 0.8934
Information: wavefunction orthogonal band 1204 0.8909
Information: wavefunction orthogonal band 1206 0.8722
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161403157690E+04 -0.94164E-01 -0.13587E+00 2420 0.845E-01 0.574E-01
RMM: 2 -0.161407738605E+04 -0.45809E-01 -0.34046E-01 2915 0.313E-01 0.652E-01
RMM: 3 -0.161448480403E+04 -0.40742E+00 -0.65973E-02 2600 0.140E-01 0.381E+00
RMM: 4 -0.161416637414E+04 0.31843E+00 -0.38229E-02 2484 0.111E-01 0.155E+00
RMM: 5 -0.161415825419E+04 0.81200E-02 -0.19075E-02 2524 0.780E-02 0.164E+00
RMM: 6 -0.161407501375E+04 0.83240E-01 -0.75993E-03 2467 0.497E-02 0.725E-01
RMM: 7 -0.161406873418E+04 0.62796E-02 -0.51386E-03 2540 0.404E-02 0.301E-01
RMM: 8 -0.161407933668E+04 -0.10603E-01 -0.36763E-03 2566 0.309E-02 0.474E-01
RMM: 9 -0.161406773960E+04 0.11597E-01 -0.21018E-03 2540 0.251E-02 0.211E-01
RMM: 10 -0.161406742748E+04 0.31212E-03 -0.13452E-03 2525 0.221E-02 0.194E-01
RMM: 11 -0.161406710968E+04 0.31780E-03 -0.76855E-04 2492 0.177E-02 0.148E-01
RMM: 12 -0.161406671362E+04 0.39606E-03 -0.28836E-04 2398 0.115E-02 0.633E-02
RMM: 13 -0.161406665695E+04 0.56670E-04 -0.82419E-05 2228 0.609E-03 0.287E-02
RMM: 14 -0.161406665156E+04 0.53897E-05 -0.28991E-05 1616 0.314E-03
2726 T= 1503. E= -.14736030E+04 F= -.16140667E+04 E0= -.16140892E+04 EK= 0.55744E+02 SP= 0.85E+02 SK= 0.38E-01
Information: wavefunction orthogonal band 1210 0.8565
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161419057962E+04 -0.12392E+00 -0.13571E+00 2421 0.848E-01 0.586E-01
RMM: 2 -0.161427127050E+04 -0.80691E-01 -0.31722E-01 2862 0.312E-01 0.124E+00
RMM: 3 -0.161434585611E+04 -0.74586E-01 -0.56646E-02 2648 0.132E-01 0.217E+00
RMM: 4 -0.161451413516E+04 -0.16828E+00 -0.40340E-02 2564 0.103E-01 0.252E+00
RMM: 5 -0.161427818919E+04 0.23595E+00 -0.19212E-02 2483 0.774E-02 0.146E+00
RMM: 6 -0.161422520983E+04 0.52979E-01 -0.99338E-03 2511 0.563E-02 0.389E-01
RMM: 7 -0.161423046846E+04 -0.52586E-02 -0.56284E-03 2587 0.392E-02 0.393E-01
RMM: 8 -0.161423267550E+04 -0.22070E-02 -0.43029E-03 2587 0.324E-02 0.438E-01
RMM: 9 -0.161422423560E+04 0.84399E-02 -0.22222E-03 2515 0.273E-02 0.214E-01
RMM: 10 -0.161422351199E+04 0.72361E-03 -0.12582E-03 2494 0.218E-02 0.148E-01
RMM: 11 -0.161422311734E+04 0.39465E-03 -0.54210E-04 2432 0.154E-02 0.990E-02
RMM: 12 -0.161422294845E+04 0.16888E-03 -0.17089E-04 2342 0.905E-03 0.524E-02
RMM: 13 -0.161422292134E+04 0.27115E-04 -0.53076E-05 1937 0.471E-03 0.301E-02
RMM: 14 -0.161422291254E+04 0.88002E-05 -0.22124E-05 1528 0.286E-03
2727 T= 1498. E= -.14735926E+04 F= -.16142229E+04 E0= -.16142493E+04 EK= 0.55585E+02 SP= 0.85E+02 SK= 0.39E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161452994046E+04 -0.30702E+00 -0.14245E+00 2420 0.858E-01 0.571E-01
RMM: 2 -0.161459324906E+04 -0.63309E-01 -0.34686E-01 2895 0.320E-01 0.110E+00
RMM: 3 -0.161472262058E+04 -0.12937E+00 -0.57044E-02 2648 0.133E-01 0.252E+00
RMM: 4 -0.161461621255E+04 0.10641E+00 -0.25788E-02 2519 0.914E-02 0.122E+00
RMM: 5 -0.161457322074E+04 0.42992E-01 -0.96730E-03 2461 0.602E-02 0.499E-01
RMM: 6 -0.161461487515E+04 -0.41654E-01 -0.70268E-03 2523 0.424E-02 0.132E+00
RMM: 7 -0.161456792702E+04 0.46948E-01 -0.47418E-03 2557 0.372E-02 0.378E-01
RMM: 8 -0.161457184574E+04 -0.39187E-02 -0.37180E-03 2585 0.335E-02 0.363E-01
RMM: 9 -0.161457040263E+04 0.14431E-02 -0.30160E-03 2609 0.279E-02 0.318E-01
RMM: 10 -0.161456536065E+04 0.50420E-02 -0.15407E-03 2530 0.232E-02 0.159E-01
RMM: 11 -0.161456501395E+04 0.34670E-03 -0.57911E-04 2444 0.159E-02 0.117E-01
RMM: 12 -0.161456483525E+04 0.17871E-03 -0.18604E-04 2333 0.930E-03 0.568E-02
RMM: 13 -0.161456479072E+04 0.44528E-04 -0.59605E-05 2024 0.501E-03 0.287E-02
RMM: 14 -0.161456478324E+04 0.74814E-05 -0.21380E-05 1525 0.280E-03
2728 T= 1499. E= -.14735864E+04 F= -.16145648E+04 E0= -.16145917E+04 EK= 0.55609E+02 SP= 0.85E+02 SK= 0.38E-01
Information: wavefunction orthogonal band 1208 0.8978
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161513518052E+04 -0.57039E+00 -0.13085E+00 2421 0.815E-01 0.548E-01
RMM: 2 -0.161519407517E+04 -0.58895E-01 -0.33973E-01 2913 0.309E-01 0.108E+00
RMM: 3 -0.161531681324E+04 -0.12274E+00 -0.52652E-02 2636 0.128E-01 0.244E+00
RMM: 4 -0.161519964970E+04 0.11716E+00 -0.19094E-02 2504 0.832E-02 0.895E-01
RMM: 5 -0.161520408474E+04 -0.44350E-02 -0.89463E-03 2553 0.518E-02 0.110E+00
RMM: 6 -0.161517090287E+04 0.33182E-01 -0.45607E-03 2478 0.409E-02 0.288E-01
RMM: 7 -0.161517178736E+04 -0.88449E-03 -0.25367E-03 2495 0.303E-02 0.318E-01
RMM: 8 -0.161517668322E+04 -0.48959E-02 -0.24278E-03 2597 0.264E-02 0.378E-01
RMM: 9 -0.161517112450E+04 0.55587E-02 -0.18213E-03 2606 0.217E-02 0.196E-01
RMM: 10 -0.161517252959E+04 -0.14051E-02 -0.11256E-03 2551 0.185E-02 0.222E-01
RMM: 11 -0.161517081171E+04 0.17179E-02 -0.69834E-04 2544 0.139E-02 0.145E-01
RMM: 12 -0.161516982927E+04 0.98245E-03 -0.22756E-04 2365 0.951E-03 0.620E-02
RMM: 13 -0.161516976110E+04 0.68166E-04 -0.64585E-05 2063 0.523E-03 0.320E-02
RMM: 14 -0.161516975339E+04 0.77133E-05 -0.23703E-05 1550 0.293E-03
2729 T= 1506. E= -.14735994E+04 F= -.16151698E+04 E0= -.16151919E+04 EK= 0.55877E+02 SP= 0.86E+02 SK= 0.39E-01
Information: wavefunction orthogonal band 1210 0.8885
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161576436971E+04 -0.59461E+00 -0.12559E+00 2421 0.794E-01 0.578E-01
RMM: 2 -0.161579773526E+04 -0.33366E-01 -0.33277E-01 2922 0.302E-01 0.379E-01
RMM: 3 -0.161640864695E+04 -0.61091E+00 -0.78425E-02 2557 0.149E-01 0.385E+00
RMM: 4 -0.161583831340E+04 0.57033E+00 -0.33337E-02 2448 0.108E-01 0.131E+00
RMM: 5 -0.161589637862E+04 -0.58065E-01 -0.17803E-02 2539 0.734E-02 0.201E+00
RMM: 6 -0.161581976912E+04 0.76610E-01 -0.97353E-03 2540 0.514E-02 0.774E-01
RMM: 7 -0.161580020756E+04 0.19562E-01 -0.41369E-03 2472 0.396E-02 0.319E-01
RMM: 8 -0.161580621093E+04 -0.60034E-02 -0.26745E-03 2569 0.268E-02 0.415E-01
RMM: 9 -0.161579992682E+04 0.62841E-02 -0.15202E-03 2528 0.203E-02 0.210E-01
RMM: 10 -0.161579871323E+04 0.12136E-02 -0.10739E-03 2535 0.198E-02 0.152E-01
RMM: 11 -0.161579846794E+04 0.24529E-03 -0.50614E-04 2431 0.152E-02 0.871E-02
RMM: 12 -0.161579838599E+04 0.81947E-04 -0.17091E-04 2342 0.908E-03 0.527E-02
RMM: 13 -0.161579835966E+04 0.26337E-04 -0.59282E-05 2008 0.470E-03 0.337E-02
RMM: 14 -0.161579834803E+04 0.11626E-04 -0.21121E-05 1508 0.278E-03 0.202E-02
RMM: 15 -0.161579834420E+04 0.38262E-05 -0.88132E-06 1366 0.185E-03
2730 T= 1514. E= -.14736175E+04 F= -.16157983E+04 E0= -.16158107E+04 EK= 0.56156E+02 SP= 0.86E+02 SK= 0.41E-01
Information: wavefunction orthogonal band 1206 0.8975
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161613530931E+04 -0.33696E+00 -0.13467E+00 2420 0.825E-01 0.626E-01
RMM: 2 -0.161616898106E+04 -0.33672E-01 -0.34992E-01 2934 0.310E-01 0.400E-01
RMM: 3 -0.161705702628E+04 -0.88805E+00 -0.88898E-02 2546 0.160E-01 0.524E+00
RMM: 4 -0.161627263832E+04 0.78439E+00 -0.38603E-02 2445 0.119E-01 0.218E+00
RMM: 5 -0.161620467505E+04 0.67963E-01 -0.16422E-02 2555 0.740E-02 0.905E-01
RMM: 6 -0.161619289251E+04 0.11783E-01 -0.11000E-02 2607 0.520E-02 0.615E-01
RMM: 7 -0.161617416918E+04 0.18723E-01 -0.50183E-03 2483 0.412E-02 0.401E-01
RMM: 8 -0.161617443498E+04 -0.26580E-03 -0.24396E-03 2487 0.291E-02 0.318E-01
RMM: 9 -0.161617490052E+04 -0.46554E-03 -0.19681E-03 2560 0.223E-02 0.318E-01
RMM: 10 -0.161617136431E+04 0.35362E-02 -0.13517E-03 2555 0.208E-02 0.189E-01
RMM: 11 -0.161617065045E+04 0.71386E-03 -0.67259E-04 2476 0.170E-02 0.112E-01
RMM: 12 -0.161617051779E+04 0.13267E-03 -0.24437E-04 2387 0.107E-02 0.834E-02
RMM: 13 -0.161617042458E+04 0.93209E-04 -0.81098E-05 2223 0.612E-03 0.332E-02
RMM: 14 -0.161617041662E+04 0.79539E-05 -0.31452E-05 1643 0.329E-03
2731 T= 1515. E= -.14736147E+04 F= -.16161704E+04 E0= -.16161715E+04 EK= 0.56186E+02 SP= 0.86E+02 SK= 0.44E-01
Information: wavefunction orthogonal band 1201 0.8989
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161624334093E+04 -0.72916E-01 -0.13457E+00 2420 0.819E-01 0.619E-01
RMM: 2 -0.161628249153E+04 -0.39151E-01 -0.35807E-01 2923 0.312E-01 0.527E-01
RMM: 3 -0.161697544205E+04 -0.69295E+00 -0.80402E-02 2551 0.153E-01 0.459E+00
RMM: 4 -0.161644675954E+04 0.52868E+00 -0.39174E-02 2444 0.118E-01 0.272E+00
RMM: 5 -0.161631257129E+04 0.13419E+00 -0.16943E-02 2540 0.756E-02 0.105E+00
RMM: 6 -0.161629783804E+04 0.14733E-01 -0.10155E-02 2517 0.570E-02 0.574E-01
RMM: 7 -0.161628463897E+04 0.13199E-01 -0.42848E-03 2482 0.376E-02 0.404E-01
RMM: 8 -0.161628108815E+04 0.35508E-02 -0.18655E-03 2448 0.274E-02 0.251E-01
RMM: 9 -0.161628052372E+04 0.56444E-03 -0.10396E-03 2455 0.209E-02 0.184E-01
RMM: 10 -0.161628261816E+04 -0.20944E-02 -0.10587E-03 2578 0.187E-02 0.262E-01
RMM: 11 -0.161628161862E+04 0.99954E-03 -0.93306E-04 2635 0.151E-02 0.206E-01
RMM: 12 -0.161628032143E+04 0.12972E-02 -0.40115E-04 2464 0.122E-02 0.694E-02
RMM: 13 -0.161628017787E+04 0.14355E-03 -0.11860E-04 2307 0.678E-03 0.414E-02
RMM: 14 -0.161628013313E+04 0.44745E-04 -0.38025E-05 1704 0.366E-03 0.188E-02
RMM: 15 -0.161628012815E+04 0.49816E-05 -0.12780E-05 1383 0.216E-03
2732 T= 1508. E= -.14735915E+04 F= -.16162801E+04 E0= -.16162716E+04 EK= 0.55961E+02 SP= 0.87E+02 SK= 0.47E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161630861822E+04 -0.28485E-01 -0.13721E+00 2420 0.809E-01 0.548E-01
RMM: 2 -0.161641826690E+04 -0.10965E+00 -0.39817E-01 2913 0.318E-01 0.161E+00
RMM: 3 -0.161643027223E+04 -0.12005E-01 -0.55331E-02 2621 0.133E-01 0.189E+00
RMM: 4 -0.161667706931E+04 -0.24680E+00 -0.42048E-02 2507 0.110E-01 0.369E+00
RMM: 5 -0.161648018373E+04 0.19689E+00 -0.28465E-02 2538 0.888E-02 0.137E+00
RMM: 6 -0.161635493309E+04 0.12525E+00 -0.96920E-03 2487 0.603E-02 0.453E-01
RMM: 7 -0.161635216460E+04 0.27685E-02 -0.54332E-03 2528 0.407E-02 0.343E-01
RMM: 8 -0.161635855577E+04 -0.63912E-02 -0.31973E-03 2528 0.309E-02 0.422E-01
RMM: 9 -0.161635216693E+04 0.63888E-02 -0.22141E-03 2554 0.243E-02 0.241E-01
RMM: 10 -0.161634985780E+04 0.23091E-02 -0.11496E-03 2488 0.211E-02 0.151E-01
RMM: 11 -0.161634962480E+04 0.23300E-03 -0.53766E-04 2430 0.154E-02 0.985E-02
RMM: 12 -0.161634952632E+04 0.98484E-04 -0.19620E-04 2356 0.957E-03 0.690E-02
RMM: 13 -0.161634946306E+04 0.63256E-04 -0.71354E-05 2156 0.547E-03 0.303E-02
RMM: 14 -0.161634945537E+04 0.76911E-05 -0.26291E-05 1601 0.305E-03
2733 T= 1501. E= -.14735717E+04 F= -.16163495E+04 E0= -.16163358E+04 EK= 0.55686E+02 SP= 0.87E+02 SK= 0.48E-01
Information: wavefunction orthogonal band 1206 0.8942
Information: wavefunction orthogonal band 1208 0.8749
Information: wavefunction orthogonal band 1210 0.8696
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161659415222E+04 -0.24469E+00 -0.13592E+00 2422 0.811E-01 0.548E-01
RMM: 2 -0.161682688592E+04 -0.23273E+00 -0.38498E-01 2916 0.315E-01 0.279E+00
RMM: 3 -0.161665195365E+04 0.17493E+00 -0.54736E-02 2612 0.133E-01 0.106E+00
RMM: 4 -0.161665988346E+04 -0.79298E-02 -0.21971E-02 2567 0.867E-02 0.104E+00
RMM: 5 -0.161667973359E+04 -0.19850E-01 -0.10738E-02 2473 0.604E-02 0.125E+00
RMM: 6 -0.161664734828E+04 0.32385E-01 -0.51152E-03 2511 0.389E-02 0.518E-01
RMM: 7 -0.161663702201E+04 0.10326E-01 -0.37304E-03 2565 0.317E-02 0.370E-01
RMM: 8 -0.161664109644E+04 -0.40744E-02 -0.35361E-03 2655 0.314E-02 0.477E-01
RMM: 9 -0.161663654720E+04 0.45492E-02 -0.27725E-03 2649 0.261E-02 0.278E-01
RMM: 10 -0.161663260149E+04 0.39457E-02 -0.12884E-03 2501 0.222E-02 0.140E-01
RMM: 11 -0.161663236841E+04 0.23308E-03 -0.42045E-04 2421 0.133E-02 0.858E-02
RMM: 12 -0.161663227236E+04 0.96051E-04 -0.14367E-04 2334 0.774E-03 0.460E-02
RMM: 13 -0.161663221587E+04 0.56485E-04 -0.49158E-05 1897 0.407E-03 0.272E-02
RMM: 14 -0.161663220698E+04 0.88948E-05 -0.17234E-05 1428 0.255E-03
2734 T= 1499. E= -.14735587E+04 F= -.16166322E+04 E0= -.16166193E+04 EK= 0.55618E+02 SP= 0.87E+02 SK= 0.48E-01
Information: wavefunction orthogonal band 1202 0.8971
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161726624209E+04 -0.63403E+00 -0.12939E+00 2420 0.806E-01 0.572E-01
RMM: 2 -0.161731208381E+04 -0.45842E-01 -0.34365E-01 2928 0.302E-01 0.775E-01
RMM: 3 -0.161764105982E+04 -0.32898E+00 -0.57380E-02 2589 0.133E-01 0.362E+00
RMM: 4 -0.161763999018E+04 0.10696E-02 -0.35997E-02 2522 0.102E-01 0.282E+00
RMM: 5 -0.161731671328E+04 0.32328E+00 -0.15873E-02 2483 0.751E-02 0.837E-01
RMM: 6 -0.161731211832E+04 0.45950E-02 -0.95243E-03 2549 0.525E-02 0.612E-01
RMM: 7 -0.161730409078E+04 0.80275E-02 -0.35646E-03 2466 0.366E-02 0.379E-01
RMM: 8 -0.161730270112E+04 0.13897E-02 -0.20620E-03 2498 0.268E-02 0.239E-01
RMM: 9 -0.161730589292E+04 -0.31918E-02 -0.18334E-03 2568 0.231E-02 0.311E-01
RMM: 10 -0.161730338819E+04 0.25047E-02 -0.15531E-03 2614 0.199E-02 0.228E-01
RMM: 11 -0.161730125342E+04 0.21348E-02 -0.80895E-04 2517 0.173E-02 0.114E-01
RMM: 12 -0.161730102924E+04 0.22418E-03 -0.26415E-04 2410 0.110E-02 0.708E-02
RMM: 13 -0.161730095454E+04 0.74701E-04 -0.85497E-05 2253 0.592E-03 0.379E-02
RMM: 14 -0.161730094290E+04 0.11643E-04 -0.31684E-05 1646 0.338E-03 0.241E-02
RMM: 15 -0.161730093704E+04 0.58603E-05 -0.11499E-05 1379 0.217E-03
2735 T= 1507. E= -.14735731E+04 F= -.16173009E+04 E0= -.16172916E+04 EK= 0.55909E+02 SP= 0.88E+02 SK= 0.49E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161816434496E+04 -0.86340E+00 -0.12345E+00 2420 0.791E-01 0.616E-01
RMM: 2 -0.161821848579E+04 -0.54141E-01 -0.33003E-01 2926 0.295E-01 0.101E+00
RMM: 3 -0.161855028602E+04 -0.33180E+00 -0.58536E-02 2597 0.133E-01 0.375E+00
RMM: 4 -0.161828520114E+04 0.26508E+00 -0.31438E-02 2490 0.103E-01 0.182E+00
RMM: 5 -0.161826706953E+04 0.18132E-01 -0.14593E-02 2493 0.713E-02 0.122E+00
RMM: 6 -0.161820932155E+04 0.57748E-01 -0.76212E-03 2572 0.456E-02 0.546E-01
RMM: 7 -0.161820162375E+04 0.76978E-02 -0.40216E-03 2492 0.369E-02 0.385E-01
RMM: 8 -0.161820197659E+04 -0.35284E-03 -0.17716E-03 2456 0.263E-02 0.330E-01
RMM: 9 -0.161820331979E+04 -0.13432E-02 -0.19810E-03 2612 0.228E-02 0.369E-01
RMM: 10 -0.161819931034E+04 0.40095E-02 -0.15467E-03 2599 0.217E-02 0.233E-01
RMM: 11 -0.161819848298E+04 0.82736E-03 -0.71663E-04 2500 0.168E-02 0.163E-01
RMM: 12 -0.161819801654E+04 0.46644E-03 -0.28807E-04 2430 0.111E-02 0.667E-02
RMM: 13 -0.161819793697E+04 0.79570E-04 -0.84176E-05 2277 0.604E-03 0.305E-02
RMM: 14 -0.161819793017E+04 0.67996E-05 -0.39188E-05 1696 0.337E-03
2736 T= 1520. E= -.14736118E+04 F= -.16181979E+04 E0= -.16181924E+04 EK= 0.56394E+02 SP= 0.88E+02 SK= 0.52E-01
Information: wavefunction orthogonal band 1210 0.8206
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161884632050E+04 -0.64838E+00 -0.12387E+00 2420 0.802E-01 0.628E-01
RMM: 2 -0.161890283079E+04 -0.56510E-01 -0.31993E-01 2904 0.297E-01 0.112E+00
RMM: 3 -0.161922174427E+04 -0.31891E+00 -0.58889E-02 2582 0.135E-01 0.371E+00
RMM: 4 -0.161894735016E+04 0.27439E+00 -0.31646E-02 2553 0.979E-02 0.110E+00
RMM: 5 -0.161899882007E+04 -0.51470E-01 -0.15908E-02 2504 0.691E-02 0.180E+00
RMM: 6 -0.161889669646E+04 0.10212E+00 -0.10972E-02 2543 0.565E-02 0.698E-01
RMM: 7 -0.161888067065E+04 0.16026E-01 -0.43254E-03 2465 0.408E-02 0.338E-01
RMM: 8 -0.161888337409E+04 -0.27034E-02 -0.22329E-03 2484 0.280E-02 0.377E-01
RMM: 9 -0.161888318149E+04 0.19260E-03 -0.17792E-03 2554 0.220E-02 0.353E-01
RMM: 10 -0.161887934155E+04 0.38399E-02 -0.11925E-03 2530 0.205E-02 0.198E-01
RMM: 11 -0.161887926050E+04 0.81055E-04 -0.73714E-04 2501 0.171E-02 0.166E-01
RMM: 12 -0.161887883936E+04 0.42114E-03 -0.32075E-04 2429 0.122E-02 0.691E-02
RMM: 13 -0.161887877581E+04 0.63544E-04 -0.97927E-05 2280 0.665E-03 0.335E-02
RMM: 14 -0.161887876976E+04 0.60592E-05 -0.39399E-05 1707 0.366E-03
2737 T= 1527. E= -.14736269E+04 F= -.16188788E+04 E0= -.16188768E+04 EK= 0.56666E+02 SP= 0.89E+02 SK= 0.58E-01
Information: wavefunction orthogonal band 1209 0.8951
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161905244597E+04 -0.17367E+00 -0.13077E+00 2420 0.824E-01 0.654E-01
RMM: 2 -0.161911214226E+04 -0.59696E-01 -0.32661E-01 2901 0.305E-01 0.100E+00
RMM: 3 -0.161937649489E+04 -0.26435E+00 -0.63997E-02 2535 0.142E-01 0.286E+00
RMM: 4 -0.161930374428E+04 0.72751E-01 -0.45143E-02 2513 0.116E-01 0.329E+00
RMM: 5 -0.161925487111E+04 0.48873E-01 -0.21802E-02 2500 0.846E-02 0.192E+00
RMM: 6 -0.161909654688E+04 0.15832E+00 -0.11937E-02 2543 0.609E-02 0.591E-01
RMM: 7 -0.161908791070E+04 0.86362E-02 -0.58449E-03 2500 0.450E-02 0.341E-01
RMM: 8 -0.161910057349E+04 -0.12663E-01 -0.37517E-03 2527 0.325E-02 0.573E-01
RMM: 9 -0.161908667693E+04 0.13897E-01 -0.23753E-03 2521 0.271E-02 0.245E-01
RMM: 10 -0.161908591209E+04 0.76484E-03 -0.11248E-03 2470 0.214E-02 0.191E-01
RMM: 11 -0.161908563147E+04 0.28062E-03 -0.64508E-04 2462 0.167E-02 0.153E-01
RMM: 12 -0.161908539686E+04 0.23460E-03 -0.28534E-04 2389 0.115E-02 0.729E-02
RMM: 13 -0.161908533980E+04 0.57062E-04 -0.10204E-04 2301 0.663E-03 0.395E-02
RMM: 14 -0.161908531934E+04 0.20460E-04 -0.35794E-05 1672 0.358E-03 0.194E-02
RMM: 15 -0.161908531662E+04 0.27251E-05 -0.13432E-05 1385 0.227E-03
2738 T= 1522. E= -.14736236E+04 F= -.16190853E+04 E0= -.16190873E+04 EK= 0.56456E+02 SP= 0.89E+02 SK= 0.65E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161881946565E+04 0.26585E+00 -0.13181E+00 2420 0.815E-01 0.586E-01
RMM: 2 -0.161888213668E+04 -0.62671E-01 -0.34516E-01 2914 0.308E-01 0.112E+00
RMM: 3 -0.161911926060E+04 -0.23712E+00 -0.58361E-02 2606 0.135E-01 0.322E+00
RMM: 4 -0.161898493640E+04 0.13432E+00 -0.45598E-02 2586 0.107E-01 0.184E+00
RMM: 5 -0.161887392187E+04 0.11101E+00 -0.16901E-02 2468 0.803E-02 0.704E-01
RMM: 6 -0.161893662154E+04 -0.62700E-01 -0.10306E-02 2516 0.525E-02 0.152E+00
RMM: 7 -0.161885541337E+04 0.81208E-01 -0.55628E-03 2549 0.399E-02 0.274E-01
RMM: 8 -0.161886083097E+04 -0.54176E-02 -0.31986E-03 2544 0.320E-02 0.384E-01
RMM: 9 -0.161886041079E+04 0.42017E-03 -0.26599E-03 2605 0.262E-02 0.350E-01
RMM: 10 -0.161885504846E+04 0.53623E-02 -0.14718E-03 2533 0.222E-02 0.186E-01
RMM: 11 -0.161885483038E+04 0.21808E-03 -0.69298E-04 2474 0.170E-02 0.160E-01
RMM: 12 -0.161885448746E+04 0.34292E-03 -0.28309E-04 2388 0.116E-02 0.633E-02
RMM: 13 -0.161885443144E+04 0.56025E-04 -0.80563E-05 2246 0.614E-03 0.319E-02
RMM: 14 -0.161885442680E+04 0.46424E-05 -0.28457E-05 1635 0.329E-03
2739 T= 1504. E= -.14736157E+04 F= -.16188544E+04 E0= -.16188593E+04 EK= 0.55796E+02 SP= 0.89E+02 SK= 0.69E-01
Information: wavefunction orthogonal band 1204 0.8969
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161830583249E+04 0.54860E+00 -0.12709E+00 2422 0.798E-01 0.529E-01
RMM: 2 -0.161844350065E+04 -0.13767E+00 -0.35711E-01 2921 0.307E-01 0.203E+00
RMM: 3 -0.161838734909E+04 0.56152E-01 -0.49866E-02 2600 0.127E-01 0.136E+00
RMM: 4 -0.161876629526E+04 -0.37895E+00 -0.41294E-02 2515 0.108E-01 0.379E+00
RMM: 5 -0.161837967534E+04 0.38662E+00 -0.22687E-02 2504 0.865E-02 0.827E-01
RMM: 6 -0.161835138969E+04 0.28286E-01 -0.77289E-03 2491 0.553E-02 0.499E-01
RMM: 7 -0.161834367123E+04 0.77185E-02 -0.37655E-03 2488 0.364E-02 0.323E-01
RMM: 8 -0.161834357320E+04 0.98026E-04 -0.18488E-03 2457 0.268E-02 0.255E-01
RMM: 9 -0.161834905780E+04 -0.54846E-02 -0.19498E-03 2609 0.232E-02 0.333E-01
RMM: 10 -0.161834281609E+04 0.62417E-02 -0.12354E-03 2582 0.183E-02 0.161E-01
RMM: 11 -0.161834266049E+04 0.15560E-03 -0.60013E-04 2500 0.150E-02 0.141E-01
RMM: 12 -0.161834220183E+04 0.45866E-03 -0.21455E-04 2324 0.986E-03 0.492E-02
RMM: 13 -0.161834217815E+04 0.23681E-04 -0.65924E-05 2083 0.513E-03 0.344E-02
RMM: 14 -0.161834215334E+04 0.24812E-04 -0.25624E-05 1592 0.291E-03 0.188E-02
RMM: 15 -0.161834215452E+04 -0.11837E-05 -0.86793E-06 1369 0.180E-03
2740 T= 1479. E= -.14736030E+04 F= -.16183422E+04 E0= -.16183485E+04 EK= 0.54862E+02 SP= 0.90E+02 SK= 0.66E-01
Information: wavefunction orthogonal band 1208 0.8798
Information: wavefunction orthogonal band 1210 0.8981
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161767384982E+04 0.66830E+00 -0.12854E+00 2421 0.798E-01 0.508E-01
RMM: 2 -0.161777199314E+04 -0.98143E-01 -0.36734E-01 2929 0.307E-01 0.162E+00
RMM: 3 -0.161776668585E+04 0.53073E-02 -0.48115E-02 2629 0.125E-01 0.152E+00
RMM: 4 -0.161776322614E+04 0.34597E-02 -0.23947E-02 2562 0.868E-02 0.153E+00
RMM: 5 -0.161776158001E+04 0.16461E-02 -0.12089E-02 2492 0.641E-02 0.112E+00
RMM: 6 -0.161772225646E+04 0.39324E-01 -0.50937E-03 2526 0.391E-02 0.493E-01
RMM: 7 -0.161771256558E+04 0.96909E-02 -0.26278E-03 2481 0.312E-02 0.289E-01
RMM: 8 -0.161771237914E+04 0.18644E-03 -0.16566E-03 2492 0.252E-02 0.215E-01
RMM: 9 -0.161771436424E+04 -0.19851E-02 -0.14928E-03 2568 0.225E-02 0.253E-01
RMM: 10 -0.161771375886E+04 0.60538E-03 -0.11575E-03 2595 0.172E-02 0.201E-01
RMM: 11 -0.161771183031E+04 0.19285E-02 -0.62037E-04 2539 0.141E-02 0.115E-01
RMM: 12 -0.161771150823E+04 0.32208E-03 -0.18483E-04 2320 0.887E-03 0.482E-02
RMM: 13 -0.161771145862E+04 0.49615E-04 -0.51253E-05 1878 0.469E-03 0.275E-02
RMM: 14 -0.161771144945E+04 0.91687E-05 -0.17279E-05 1449 0.259E-03
2741 T= 1451. E= -.14736003E+04 F= -.16177114E+04 E0= -.16177192E+04 EK= 0.53827E+02 SP= 0.90E+02 SK= 0.57E-01
Information: wavefunction orthogonal band 1209 0.8754
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161707564200E+04 0.63582E+00 -0.12730E+00 2423 0.793E-01 0.552E-01
RMM: 2 -0.161719294836E+04 -0.11731E+00 -0.35758E-01 2934 0.305E-01 0.180E+00
RMM: 3 -0.161716973312E+04 0.23215E-01 -0.48808E-02 2603 0.126E-01 0.156E+00
RMM: 4 -0.161724653092E+04 -0.76798E-01 -0.23706E-02 2552 0.867E-02 0.204E+00
RMM: 5 -0.161713452842E+04 0.11200E+00 -0.12159E-02 2494 0.619E-02 0.769E-01
RMM: 6 -0.161711622312E+04 0.18305E-01 -0.54131E-03 2475 0.462E-02 0.363E-01
RMM: 7 -0.161712095041E+04 -0.47273E-02 -0.42276E-03 2585 0.321E-02 0.472E-01
RMM: 8 -0.161711330089E+04 0.76495E-02 -0.27296E-03 2545 0.292E-02 0.246E-01
RMM: 9 -0.161711214765E+04 0.11532E-02 -0.11298E-03 2445 0.223E-02 0.141E-01
RMM: 10 -0.161711267140E+04 -0.52375E-03 -0.69684E-04 2500 0.154E-02 0.142E-01
RMM: 11 -0.161711280692E+04 -0.13552E-03 -0.44547E-04 2517 0.110E-02 0.132E-01
RMM: 12 -0.161711195236E+04 0.85456E-03 -0.20011E-04 2382 0.774E-03 0.652E-02
RMM: 13 -0.161711177550E+04 0.17686E-03 -0.62996E-05 2085 0.512E-03 0.260E-02
RMM: 14 -0.161711176587E+04 0.96313E-05 -0.19933E-05 1515 0.273E-03
2742 T= 1425. E= -.14735913E+04 F= -.16171118E+04 E0= -.16171225E+04 EK= 0.52879E+02 SP= 0.91E+02 SK= 0.42E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161674894244E+04 0.36283E+00 -0.12763E+00 2420 0.785E-01 0.545E-01
RMM: 2 -0.161687244212E+04 -0.12350E+00 -0.36739E-01 2933 0.306E-01 0.165E+00
RMM: 3 -0.161686757023E+04 0.48719E-02 -0.50614E-02 2591 0.127E-01 0.180E+00
RMM: 4 -0.161702514846E+04 -0.15758E+00 -0.43035E-02 2649 0.962E-02 0.194E+00
RMM: 5 -0.161690313581E+04 0.12201E+00 -0.25344E-02 2538 0.819E-02 0.212E+00
RMM: 6 -0.161679324334E+04 0.10989E+00 -0.14513E-02 2529 0.688E-02 0.589E-01
RMM: 7 -0.161678769108E+04 0.55523E-02 -0.67251E-03 2533 0.453E-02 0.295E-01
RMM: 8 -0.161678932668E+04 -0.16356E-02 -0.27530E-03 2510 0.305E-02 0.303E-01
RMM: 9 -0.161679218729E+04 -0.28606E-02 -0.24459E-03 2592 0.253E-02 0.342E-01
RMM: 10 -0.161678619570E+04 0.59916E-02 -0.14167E-03 2543 0.211E-02 0.168E-01
RMM: 11 -0.161678580885E+04 0.38685E-03 -0.57645E-04 2449 0.158E-02 0.107E-01
RMM: 12 -0.161678565847E+04 0.15038E-03 -0.20702E-04 2321 0.975E-03 0.604E-02
RMM: 13 -0.161678561923E+04 0.39235E-04 -0.73536E-05 2189 0.547E-03 0.378E-02
RMM: 14 -0.161678559808E+04 0.21158E-04 -0.25641E-05 1598 0.317E-03 0.217E-02
RMM: 15 -0.161678559359E+04 0.44828E-05 -0.11111E-05 1372 0.206E-03
2743 T= 1409. E= -.14735728E+04 F= -.16167856E+04 E0= -.16168001E+04 EK= 0.52283E+02 SP= 0.91E+02 SK= 0.25E-01
Information: wavefunction orthogonal band 1202 0.8948
Information: wavefunction orthogonal band 1206 0.8960
Information: wavefunction orthogonal band 1210 0.8853
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161698205322E+04 -0.19646E+00 -0.11958E+00 2420 0.765E-01 0.544E-01
RMM: 2 -0.161706065153E+04 -0.78598E-01 -0.33297E-01 2938 0.295E-01 0.111E+00
RMM: 3 -0.161712426078E+04 -0.63609E-01 -0.47680E-02 2611 0.122E-01 0.196E+00
RMM: 4 -0.161748272098E+04 -0.35846E+00 -0.42900E-02 2577 0.103E-01 0.369E+00
RMM: 5 -0.161706436269E+04 0.41836E+00 -0.24155E-02 2508 0.872E-02 0.128E+00
RMM: 6 -0.161701983107E+04 0.44532E-01 -0.10740E-02 2497 0.611E-02 0.490E-01
RMM: 7 -0.161701812897E+04 0.17021E-02 -0.41173E-03 2504 0.382E-02 0.380E-01
RMM: 8 -0.161701732868E+04 0.80030E-03 -0.18563E-03 2455 0.266E-02 0.242E-01
RMM: 9 -0.161702164008E+04 -0.43114E-02 -0.20722E-03 2621 0.231E-02 0.320E-01
RMM: 10 -0.161701719718E+04 0.44429E-02 -0.15974E-03 2620 0.210E-02 0.183E-01
RMM: 11 -0.161701621082E+04 0.98636E-03 -0.64897E-04 2479 0.155E-02 0.107E-01
RMM: 12 -0.161701584815E+04 0.36267E-03 -0.21224E-04 2330 0.944E-03 0.541E-02
RMM: 13 -0.161701576106E+04 0.87097E-04 -0.58852E-05 2053 0.512E-03 0.202E-02
RMM: 14 -0.161701575560E+04 0.54589E-05 -0.19854E-05 1507 0.266E-03
2744 T= 1410. E= -.14735674E+04 F= -.16170158E+04 E0= -.16170332E+04 EK= 0.52311E+02 SP= 0.91E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 1208 0.8888
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161787224992E+04 -0.85649E+00 -0.11411E+00 2423 0.740E-01 0.526E-01
RMM: 2 -0.161792313067E+04 -0.50881E-01 -0.32483E-01 2952 0.287E-01 0.787E-01
RMM: 3 -0.161809755064E+04 -0.17442E+00 -0.47067E-02 2588 0.121E-01 0.253E+00
RMM: 4 -0.161820902985E+04 -0.11148E+00 -0.34948E-02 2518 0.101E-01 0.332E+00
RMM: 5 -0.161794149328E+04 0.26754E+00 -0.18308E-02 2493 0.782E-02 0.790E-01
RMM: 6 -0.161791398083E+04 0.27512E-01 -0.86467E-03 2525 0.527E-02 0.511E-01
RMM: 7 -0.161791109141E+04 0.28894E-02 -0.38509E-03 2482 0.367E-02 0.419E-01
RMM: 8 -0.161791295671E+04 -0.18653E-02 -0.30533E-03 2569 0.289E-02 0.419E-01
RMM: 9 -0.161790720513E+04 0.57516E-02 -0.20041E-03 2567 0.236E-02 0.216E-01
RMM: 10 -0.161790607722E+04 0.11279E-02 -0.10976E-03 2496 0.205E-02 0.172E-01
RMM: 11 -0.161790576130E+04 0.31592E-03 -0.50922E-04 2454 0.147E-02 0.119E-01
RMM: 12 -0.161790551929E+04 0.24201E-03 -0.17993E-04 2304 0.908E-03 0.645E-02
RMM: 13 -0.161790545456E+04 0.64729E-04 -0.58383E-05 2023 0.496E-03 0.295E-02
RMM: 14 -0.161790544597E+04 0.85838E-05 -0.20526E-05 1504 0.275E-03
2745 T= 1430. E= -.14735704E+04 F= -.16179054E+04 E0= -.16179250E+04 EK= 0.53066E+02 SP= 0.91E+02 SK= 0.42E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161928304536E+04 -0.13776E+01 -0.11583E+00 2423 0.733E-01 0.530E-01
RMM: 2 -0.161933382589E+04 -0.50781E-01 -0.34532E-01 2947 0.291E-01 0.766E-01
RMM: 3 -0.161956006569E+04 -0.22624E+00 -0.58587E-02 2583 0.132E-01 0.297E+00
RMM: 4 -0.161942777564E+04 0.13229E+00 -0.32039E-02 2547 0.953E-02 0.180E+00
RMM: 5 -0.161939058948E+04 0.37186E-01 -0.16887E-02 2498 0.749E-02 0.133E+00
RMM: 6 -0.161933336932E+04 0.57220E-01 -0.66722E-03 2477 0.462E-02 0.834E-01
RMM: 7 -0.161931932783E+04 0.14041E-01 -0.41458E-03 2518 0.377E-02 0.264E-01
RMM: 8 -0.161933165091E+04 -0.12323E-01 -0.37502E-03 2612 0.302E-02 0.507E-01
RMM: 9 -0.161931899932E+04 0.12652E-01 -0.21339E-03 2554 0.251E-02 0.190E-01
RMM: 10 -0.161931853976E+04 0.45956E-03 -0.10147E-03 2488 0.199E-02 0.139E-01
RMM: 11 -0.161931863291E+04 -0.93152E-04 -0.59201E-04 2492 0.152E-02 0.157E-01
RMM: 12 -0.161931824112E+04 0.39179E-03 -0.25155E-04 2338 0.105E-02 0.531E-02
RMM: 13 -0.161931818893E+04 0.52189E-04 -0.71651E-05 2151 0.555E-03 0.292E-02
RMM: 14 -0.161931818003E+04 0.88957E-05 -0.30871E-05 1628 0.304E-03
2746 T= 1466. E= -.14736056E+04 F= -.16193182E+04 E0= -.16193389E+04 EK= 0.54372E+02 SP= 0.91E+02 SK= 0.13E-02
Information: wavefunction orthogonal band 1200 0.8958
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162081580835E+04 -0.14976E+01 -0.12308E+00 2420 0.763E-01 0.564E-01
RMM: 2 -0.162094241689E+04 -0.12661E+00 -0.36474E-01 2931 0.301E-01 0.166E+00
RMM: 3 -0.162091337776E+04 0.29039E-01 -0.52747E-02 2592 0.129E-01 0.160E+00
RMM: 4 -0.162141269517E+04 -0.49932E+00 -0.48912E-02 2525 0.113E-01 0.439E+00
RMM: 5 -0.162092173558E+04 0.49096E+00 -0.29576E-02 2512 0.955E-02 0.109E+00
RMM: 6 -0.162085505902E+04 0.66677E-01 -0.93939E-03 2481 0.621E-02 0.310E-01
RMM: 7 -0.162085736777E+04 -0.23087E-02 -0.48165E-03 2568 0.373E-02 0.397E-01
RMM: 8 -0.162086013209E+04 -0.27643E-02 -0.31960E-03 2531 0.292E-02 0.422E-01
RMM: 9 -0.162085282925E+04 0.73028E-02 -0.16700E-03 2490 0.243E-02 0.162E-01
RMM: 10 -0.162085304995E+04 -0.22070E-03 -0.99761E-04 2516 0.186E-02 0.201E-01
RMM: 11 -0.162085254902E+04 0.50093E-03 -0.47248E-04 2461 0.143E-02 0.106E-01
RMM: 12 -0.162085237619E+04 0.17283E-03 -0.17004E-04 2308 0.876E-03 0.471E-02
RMM: 13 -0.162085235056E+04 0.25629E-04 -0.65052E-05 2075 0.488E-03 0.294E-02
RMM: 14 -0.162085234058E+04 0.99845E-05 -0.25189E-05 1590 0.285E-03
2747 T= 1505. E= -.14736384E+04 F= -.16208523E+04 E0= -.16208708E+04 EK= 0.55830E+02 SP= 0.91E+02 SK= 0.77E-03
Information: wavefunction orthogonal band 1204 0.8904
Information: wavefunction orthogonal band 1205 0.8920
Information: wavefunction orthogonal band 1206 0.8976
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162211215485E+04 -0.12598E+01 -0.12831E+00 2420 0.790E-01 0.620E-01
RMM: 2 -0.162252097269E+04 -0.40882E+00 -0.38274E-01 2889 0.313E-01 0.367E+00
RMM: 3 -0.162217096105E+04 0.35001E+00 -0.64828E-02 2547 0.145E-01 0.107E+00
RMM: 4 -0.162266762644E+04 -0.49667E+00 -0.64267E-02 2626 0.115E-01 0.294E+00
RMM: 5 -0.162225405742E+04 0.41357E+00 -0.36508E-02 2536 0.986E-02 0.192E+00
RMM: 6 -0.162215331280E+04 0.10074E+00 -0.17914E-02 2517 0.759E-02 0.506E-01
RMM: 7 -0.162215443689E+04 -0.11241E-02 -0.74213E-03 2554 0.458E-02 0.405E-01
RMM: 8 -0.162216647194E+04 -0.12035E-01 -0.65107E-03 2622 0.374E-02 0.546E-01
RMM: 9 -0.162215012675E+04 0.16345E-01 -0.31805E-03 2529 0.305E-02 0.232E-01
RMM: 10 -0.162214929481E+04 0.83194E-03 -0.14040E-03 2477 0.232E-02 0.173E-01
RMM: 11 -0.162214916429E+04 0.13052E-03 -0.63293E-04 2456 0.160E-02 0.110E-01
RMM: 12 -0.162214889424E+04 0.27004E-03 -0.26857E-04 2432 0.971E-03 0.662E-02
RMM: 13 -0.162214875984E+04 0.13441E-03 -0.86698E-05 2257 0.592E-03 0.295E-02
RMM: 14 -0.162214874970E+04 0.10141E-04 -0.37269E-05 1684 0.341E-03 0.227E-02
RMM: 15 -0.162214874478E+04 0.49193E-05 -0.14481E-05 1418 0.228E-03
2748 T= 1538. E= -.14736654E+04 F= -.16221487E+04 E0= -.16221613E+04 EK= 0.57050E+02 SP= 0.91E+02 SK= 0.16E-02
Information: wavefunction orthogonal band 1210 0.8946
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162289406558E+04 -0.74532E+00 -0.12805E+00 2421 0.786E-01 0.564E-01
RMM: 2 -0.162298363638E+04 -0.89571E-01 -0.35980E-01 2907 0.307E-01 0.135E+00
RMM: 3 -0.162303891039E+04 -0.55274E-01 -0.52619E-02 2634 0.128E-01 0.216E+00
RMM: 4 -0.162319960013E+04 -0.16069E+00 -0.40843E-02 2512 0.107E-01 0.264E+00
RMM: 5 -0.162299855115E+04 0.20105E+00 -0.19169E-02 2492 0.784E-02 0.112E+00
RMM: 6 -0.162293773277E+04 0.60818E-01 -0.92194E-03 2492 0.555E-02 0.482E-01
RMM: 7 -0.162293271417E+04 0.50186E-02 -0.37758E-03 2515 0.363E-02 0.337E-01
RMM: 8 -0.162294023568E+04 -0.75215E-02 -0.28327E-03 2530 0.283E-02 0.454E-01
RMM: 9 -0.162293229995E+04 0.79357E-02 -0.17372E-03 2532 0.225E-02 0.209E-01
RMM: 10 -0.162293156447E+04 0.73548E-03 -0.94488E-04 2491 0.193E-02 0.164E-01
RMM: 11 -0.162293144749E+04 0.11699E-03 -0.54415E-04 2486 0.148E-02 0.107E-01
RMM: 12 -0.162293120813E+04 0.23935E-03 -0.21104E-04 2383 0.924E-03 0.535E-02
RMM: 13 -0.162293109856E+04 0.10958E-03 -0.66708E-05 2114 0.515E-03 0.286E-02
RMM: 14 -0.162293108938E+04 0.91817E-05 -0.21661E-05 1539 0.275E-03
2749 T= 1556. E= -.14736780E+04 F= -.16229311E+04 E0= -.16229373E+04 EK= 0.57735E+02 SP= 0.92E+02 SK= 0.43E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162295371753E+04 -0.22619E-01 -0.12702E+00 2420 0.775E-01 0.566E-01
RMM: 2 -0.162307177914E+04 -0.11806E+00 -0.36608E-01 2912 0.307E-01 0.154E+00
RMM: 3 -0.162307486577E+04 -0.30866E-02 -0.52488E-02 2637 0.127E-01 0.194E+00
RMM: 4 -0.162311780539E+04 -0.42940E-01 -0.42041E-02 2538 0.106E-01 0.168E+00
RMM: 5 -0.162318708601E+04 -0.69281E-01 -0.24700E-02 2520 0.848E-02 0.210E+00
RMM: 6 -0.162299772272E+04 0.18936E+00 -0.10050E-02 2478 0.576E-02 0.492E-01
RMM: 7 -0.162299381335E+04 0.39094E-02 -0.50344E-03 2551 0.396E-02 0.276E-01
RMM: 8 -0.162300510442E+04 -0.11291E-01 -0.35192E-03 2553 0.300E-02 0.560E-01
RMM: 9 -0.162299277198E+04 0.12332E-01 -0.20569E-03 2536 0.252E-02 0.182E-01
RMM: 10 -0.162299262077E+04 0.15121E-03 -0.90461E-04 2463 0.192E-02 0.193E-01
RMM: 11 -0.162299225317E+04 0.36761E-03 -0.48428E-04 2444 0.143E-02 0.127E-01
RMM: 12 -0.162299205760E+04 0.19557E-03 -0.18307E-04 2304 0.924E-03 0.453E-02
RMM: 13 -0.162299202950E+04 0.28092E-04 -0.61020E-05 1982 0.478E-03 0.237E-02
RMM: 14 -0.162299202467E+04 0.48316E-05 -0.19822E-05 1510 0.262E-03
2750 T= 1554. E= -.14736782E+04 F= -.16229920E+04 E0= -.16229953E+04 EK= 0.57656E+02 SP= 0.92E+02 SK= 0.92E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162221236963E+04 0.77966E+00 -0.13802E+00 2424 0.794E-01 0.546E-01
RMM: 2 -0.162253495955E+04 -0.32259E+00 -0.41461E-01 2907 0.323E-01 0.319E+00
RMM: 3 -0.162226920602E+04 0.26575E+00 -0.59594E-02 2575 0.139E-01 0.904E-01
RMM: 4 -0.162276170739E+04 -0.49250E+00 -0.53492E-02 2572 0.114E-01 0.327E+00
RMM: 5 -0.162231512535E+04 0.44658E+00 -0.28635E-02 2510 0.922E-02 0.126E+00
RMM: 6 -0.162225689999E+04 0.58225E-01 -0.10596E-02 2474 0.620E-02 0.302E-01
RMM: 7 -0.162225917440E+04 -0.22744E-02 -0.52888E-03 2598 0.379E-02 0.370E-01
RMM: 8 -0.162226496190E+04 -0.57875E-02 -0.37620E-03 2567 0.299E-02 0.487E-01
RMM: 9 -0.162225573448E+04 0.92274E-02 -0.16437E-03 2483 0.236E-02 0.185E-01
RMM: 10 -0.162225545972E+04 0.27476E-03 -0.97829E-04 2495 0.190E-02 0.124E-01
RMM: 11 -0.162225525970E+04 0.20002E-03 -0.37530E-04 2416 0.127E-02 0.701E-02
RMM: 12 -0.162225522927E+04 0.30439E-04 -0.14722E-04 2352 0.738E-03 0.604E-02
RMM: 13 -0.162225511019E+04 0.11907E-03 -0.50943E-05 1891 0.440E-03 0.277E-02
RMM: 14 -0.162225510001E+04 0.10187E-04 -0.19273E-05 1483 0.263E-03 0.148E-02
RMM: 15 -0.162225510076E+04 -0.75159E-06 -0.75336E-06 1367 0.167E-03
2751 T= 1530. E= -.14736616E+04 F= -.16222551E+04 E0= -.16222586E+04 EK= 0.56747E+02 SP= 0.92E+02 SK= 0.14E-01
Information: wavefunction orthogonal band 1207 0.8826
Information: wavefunction orthogonal band 1209 0.8846
Information: wavefunction orthogonal band 1210 0.8671
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162086867730E+04 0.13864E+01 -0.14006E+00 2424 0.807E-01 0.530E-01
RMM: 2 -0.162104658909E+04 -0.17791E+00 -0.41285E-01 2915 0.323E-01 0.222E+00
RMM: 3 -0.162094583385E+04 0.10076E+00 -0.57057E-02 2631 0.134E-01 0.127E+00
RMM: 4 -0.162134417922E+04 -0.39835E+00 -0.45310E-02 2620 0.102E-01 0.284E+00
RMM: 5 -0.162096564777E+04 0.37853E+00 -0.26629E-02 2518 0.875E-02 0.136E+00
RMM: 6 -0.162091470123E+04 0.50947E-01 -0.11162E-02 2489 0.618E-02 0.426E-01
RMM: 7 -0.162091560548E+04 -0.90426E-03 -0.44201E-03 2542 0.374E-02 0.362E-01
RMM: 8 -0.162092568130E+04 -0.10076E-01 -0.46613E-03 2636 0.326E-02 0.512E-01
RMM: 9 -0.162091338181E+04 0.12299E-01 -0.29656E-03 2587 0.287E-02 0.226E-01
RMM: 10 -0.162091244718E+04 0.93464E-03 -0.10381E-03 2460 0.205E-02 0.157E-01
RMM: 11 -0.162091209547E+04 0.35171E-03 -0.48079E-04 2441 0.141E-02 0.834E-02
RMM: 12 -0.162091197122E+04 0.12425E-03 -0.15715E-04 2310 0.840E-03 0.525E-02
RMM: 13 -0.162091191121E+04 0.60014E-04 -0.52816E-05 1952 0.472E-03 0.211E-02
RMM: 14 -0.162091190740E+04 0.38058E-05 -0.19379E-05 1481 0.260E-03
2752 T= 1489. E= -.14736219E+04 F= -.16209119E+04 E0= -.16209166E+04 EK= 0.55231E+02 SP= 0.92E+02 SK= 0.15E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161939044768E+04 0.15215E+01 -0.13453E+00 2420 0.796E-01 0.533E-01
RMM: 2 -0.161943514178E+04 -0.44694E-01 -0.39365E-01 2944 0.314E-01 0.612E-01
RMM: 3 -0.161980709561E+04 -0.37195E+00 -0.60779E-02 2605 0.136E-01 0.372E+00
RMM: 4 -0.161949362938E+04 0.31347E+00 -0.24058E-02 2480 0.931E-02 0.111E+00
RMM: 5 -0.161944557989E+04 0.48049E-01 -0.96430E-03 2576 0.572E-02 0.802E-01
RMM: 6 -0.161944136342E+04 0.42165E-02 -0.64885E-03 2515 0.441E-02 0.570E-01
RMM: 7 -0.161943430936E+04 0.70541E-02 -0.31543E-03 2478 0.330E-02 0.372E-01
RMM: 8 -0.161943442122E+04 -0.11186E-03 -0.18994E-03 2508 0.256E-02 0.265E-01
RMM: 9 -0.161943719288E+04 -0.27717E-02 -0.19706E-03 2630 0.219E-02 0.326E-01
RMM: 10 -0.161943212436E+04 0.50685E-02 -0.12181E-03 2563 0.197E-02 0.160E-01
RMM: 11 -0.161943190630E+04 0.21807E-03 -0.58593E-04 2493 0.151E-02 0.105E-01
RMM: 12 -0.161943170541E+04 0.20089E-03 -0.19795E-04 2332 0.933E-03 0.471E-02
RMM: 13 -0.161943165536E+04 0.50050E-04 -0.66468E-05 2070 0.475E-03 0.290E-02
RMM: 14 -0.161943163004E+04 0.25317E-04 -0.18889E-05 1481 0.268E-03 0.143E-02
RMM: 15 -0.161943162853E+04 0.15166E-05 -0.69462E-06 1360 0.160E-03
2753 T= 1445. E= -.14735834E+04 F= -.16194316E+04 E0= -.16194371E+04 EK= 0.53593E+02 SP= 0.92E+02 SK= 0.11E-01
Information: wavefunction orthogonal band 1201 0.8891
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161824979997E+04 0.11818E+01 -0.12531E+00 2420 0.759E-01 0.513E-01
RMM: 2 -0.161855426630E+04 -0.30447E+00 -0.40405E-01 2944 0.307E-01 0.309E+00
RMM: 3 -0.161830187744E+04 0.25239E+00 -0.55222E-02 2572 0.134E-01 0.825E-01
RMM: 4 -0.161849671524E+04 -0.19484E+00 -0.36749E-02 2644 0.940E-02 0.180E+00
RMM: 5 -0.161835484735E+04 0.14187E+00 -0.16809E-02 2482 0.692E-02 0.143E+00
RMM: 6 -0.161829231429E+04 0.62533E-01 -0.96469E-03 2520 0.549E-02 0.378E-01
RMM: 7 -0.161829292158E+04 -0.60729E-03 -0.41195E-03 2538 0.363E-02 0.354E-01
RMM: 8 -0.161830045679E+04 -0.75352E-02 -0.40073E-03 2617 0.315E-02 0.499E-01
RMM: 9 -0.161829140994E+04 0.90468E-02 -0.23201E-03 2550 0.259E-02 0.217E-01
RMM: 10 -0.161829004800E+04 0.13619E-02 -0.85979E-04 2456 0.188E-02 0.138E-01
RMM: 11 -0.161828979637E+04 0.25163E-03 -0.37424E-04 2422 0.129E-02 0.698E-02
RMM: 12 -0.161828973752E+04 0.58850E-04 -0.12310E-04 2307 0.734E-03 0.438E-02
RMM: 13 -0.161828971499E+04 0.22531E-04 -0.45930E-05 1773 0.399E-03 0.211E-02
RMM: 14 -0.161828971042E+04 0.45692E-05 -0.17713E-05 1466 0.247E-03
2754 T= 1410. E= -.14735683E+04 F= -.16182897E+04 E0= -.16182960E+04 EK= 0.52323E+02 SP= 0.92E+02 SK= 0.43E-02
Information: wavefunction orthogonal band 1209 0.8987
Information: wavefunction orthogonal band 1210 0.8905
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161762812211E+04 0.66159E+00 -0.11498E+00 2425 0.723E-01 0.499E-01
RMM: 2 -0.161800335225E+04 -0.37523E+00 -0.37621E-01 2930 0.295E-01 0.343E+00
RMM: 3 -0.161767251276E+04 0.33084E+00 -0.56259E-02 2555 0.135E-01 0.714E-01
RMM: 4 -0.161776950179E+04 -0.96989E-01 -0.35441E-02 2649 0.919E-02 0.118E+00
RMM: 5 -0.161776707771E+04 0.24241E-02 -0.15069E-02 2481 0.652E-02 0.166E+00
RMM: 6 -0.161766631973E+04 0.10076E+00 -0.73499E-03 2501 0.481E-02 0.315E-01
RMM: 7 -0.161766798923E+04 -0.16695E-02 -0.53129E-03 2613 0.364E-02 0.308E-01
RMM: 8 -0.161767285920E+04 -0.48700E-02 -0.29482E-03 2538 0.293E-02 0.475E-01
RMM: 9 -0.161766724456E+04 0.56146E-02 -0.17312E-03 2525 0.229E-02 0.249E-01
RMM: 10 -0.161766533196E+04 0.19126E-02 -0.81334E-04 2469 0.181E-02 0.155E-01
RMM: 11 -0.161766507827E+04 0.25368E-03 -0.36136E-04 2419 0.124E-02 0.973E-02
RMM: 12 -0.161766494837E+04 0.12990E-03 -0.12745E-04 2290 0.766E-03 0.429E-02
RMM: 13 -0.161766492796E+04 0.20411E-04 -0.47032E-05 1827 0.414E-03 0.254E-02
RMM: 14 -0.161766492338E+04 0.45746E-05 -0.18199E-05 1477 0.252E-03
2755 T= 1392. E= -.14735735E+04 F= -.16176649E+04 E0= -.16176726E+04 EK= 0.51629E+02 SP= 0.92E+02 SK= 0.12E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161737505940E+04 0.28987E+00 -0.12009E+00 2431 0.734E-01 0.509E-01
RMM: 2 -0.161748831493E+04 -0.11326E+00 -0.36625E-01 2954 0.295E-01 0.174E+00
RMM: 3 -0.161746210375E+04 0.26211E-01 -0.47390E-02 2609 0.123E-01 0.140E+00
RMM: 4 -0.161767358553E+04 -0.21148E+00 -0.30346E-02 2590 0.890E-02 0.259E+00
RMM: 5 -0.161742634654E+04 0.24724E+00 -0.14698E-02 2489 0.685E-02 0.617E-01
RMM: 6 -0.161742241760E+04 0.39289E-02 -0.74757E-03 2558 0.464E-02 0.451E-01
RMM: 7 -0.161741402218E+04 0.83954E-02 -0.27797E-03 2466 0.312E-02 0.300E-01
RMM: 8 -0.161741511051E+04 -0.10883E-02 -0.14686E-03 2473 0.234E-02 0.259E-01
RMM: 9 -0.161741719794E+04 -0.20874E-02 -0.16242E-03 2644 0.197E-02 0.312E-01
RMM: 10 -0.161741348022E+04 0.37177E-02 -0.11172E-03 2595 0.186E-02 0.165E-01
RMM: 11 -0.161741296502E+04 0.51520E-03 -0.44413E-04 2467 0.133E-02 0.117E-01
RMM: 12 -0.161741278843E+04 0.17659E-03 -0.15456E-04 2301 0.851E-03 0.480E-02
RMM: 13 -0.161741275949E+04 0.28935E-04 -0.44522E-05 1780 0.436E-03 0.277E-02
RMM: 14 -0.161741275529E+04 0.42000E-05 -0.15784E-05 1448 0.246E-03
2756 T= 1385. E= -.14735843E+04 F= -.16174128E+04 E0= -.16174209E+04 EK= 0.51395E+02 SP= 0.92E+02 SK= 0.25E-02
Information: wavefunction orthogonal band 1206 0.8694
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161729623284E+04 0.11653E+00 -0.12562E+00 2423 0.764E-01 0.546E-01
RMM: 2 -0.161736923286E+04 -0.73000E-01 -0.36536E-01 2952 0.303E-01 0.123E+00
RMM: 3 -0.161745532018E+04 -0.86087E-01 -0.49493E-02 2625 0.124E-01 0.221E+00
RMM: 4 -0.161736765888E+04 0.87661E-01 -0.20311E-02 2537 0.827E-02 0.838E-01
RMM: 5 -0.161737398188E+04 -0.63230E-02 -0.92154E-03 2578 0.516E-02 0.965E-01
RMM: 6 -0.161734254469E+04 0.31437E-01 -0.46367E-03 2492 0.370E-02 0.726E-01
RMM: 7 -0.161733516931E+04 0.73754E-02 -0.29853E-03 2513 0.330E-02 0.309E-01
RMM: 8 -0.161733497365E+04 0.19567E-03 -0.17047E-03 2503 0.239E-02 0.217E-01
RMM: 9 -0.161733586937E+04 -0.89572E-03 -0.14903E-03 2566 0.218E-02 0.205E-01
RMM: 10 -0.161733770753E+04 -0.18382E-02 -0.15132E-03 2661 0.192E-02 0.291E-01
RMM: 11 -0.161733399104E+04 0.37165E-02 -0.84861E-04 2581 0.158E-02 0.994E-02
RMM: 12 -0.161733370116E+04 0.28987E-03 -0.22126E-04 2348 0.947E-03 0.591E-02
RMM: 13 -0.161733360953E+04 0.91639E-04 -0.72584E-05 2142 0.524E-03 0.340E-02
RMM: 14 -0.161733358952E+04 0.20003E-04 -0.22163E-05 1544 0.277E-03 0.187E-02
RMM: 15 -0.161733358633E+04 0.31888E-05 -0.77332E-06 1367 0.169E-03
2757 T= 1387. E= -.14735879E+04 F= -.16173336E+04 E0= -.16173404E+04 EK= 0.51437E+02 SP= 0.92E+02 SK= 0.13E-01
Information: wavefunction orthogonal band 1210 0.8060
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161732605946E+04 0.75301E-02 -0.12867E+00 2420 0.781E-01 0.558E-01
RMM: 2 -0.161737901137E+04 -0.52952E-01 -0.36512E-01 2962 0.306E-01 0.867E-01
RMM: 3 -0.161760691137E+04 -0.22790E+00 -0.53163E-02 2607 0.128E-01 0.304E+00
RMM: 4 -0.161755442375E+04 0.52488E-01 -0.27370E-02 2507 0.950E-02 0.229E+00
RMM: 5 -0.161737023260E+04 0.18419E+00 -0.10905E-02 2466 0.640E-02 0.664E-01
RMM: 6 -0.161736556281E+04 0.46698E-02 -0.54584E-03 2541 0.453E-02 0.346E-01
RMM: 7 -0.161737541720E+04 -0.98544E-02 -0.42020E-03 2546 0.329E-02 0.545E-01
RMM: 8 -0.161736454598E+04 0.10871E-01 -0.22323E-03 2527 0.263E-02 0.227E-01
RMM: 9 -0.161737012931E+04 -0.55833E-02 -0.19204E-03 2620 0.216E-02 0.326E-01
RMM: 10 -0.161736462326E+04 0.55060E-02 -0.15284E-03 2628 0.201E-02 0.224E-01
RMM: 11 -0.161736387283E+04 0.75043E-03 -0.82035E-04 2539 0.170E-02 0.123E-01
RMM: 12 -0.161736345412E+04 0.41871E-03 -0.26296E-04 2380 0.105E-02 0.590E-02
RMM: 13 -0.161736338240E+04 0.71721E-04 -0.71008E-05 2166 0.555E-03 0.313E-02
RMM: 14 -0.161736336696E+04 0.15434E-04 -0.24142E-05 1583 0.292E-03 0.182E-02
RMM: 15 -0.161736336457E+04 0.23934E-05 -0.84390E-06 1368 0.181E-03
2758 T= 1393. E= -.14735898E+04 F= -.16173634E+04 E0= -.16173684E+04 EK= 0.51688E+02 SP= 0.92E+02 SK= 0.30E-01
Information: wavefunction orthogonal band 1202 0.8716
Information: wavefunction orthogonal band 1209 0.8843
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161744659906E+04 -0.83232E-01 -0.12182E+00 2421 0.761E-01 0.558E-01
RMM: 2 -0.161748919873E+04 -0.42600E-01 -0.35212E-01 2955 0.300E-01 0.635E-01
RMM: 3 -0.161794586508E+04 -0.45667E+00 -0.60539E-02 2595 0.135E-01 0.420E+00
RMM: 4 -0.161757559813E+04 0.37027E+00 -0.34086E-02 2484 0.106E-01 0.148E+00
RMM: 5 -0.161758253072E+04 -0.69326E-02 -0.16604E-02 2540 0.730E-02 0.166E+00
RMM: 6 -0.161748911774E+04 0.93413E-01 -0.77415E-03 2491 0.495E-02 0.647E-01
RMM: 7 -0.161748476083E+04 0.43569E-02 -0.39002E-03 2503 0.388E-02 0.318E-01
RMM: 8 -0.161748383931E+04 0.92151E-03 -0.14124E-03 2494 0.226E-02 0.177E-01
RMM: 9 -0.161748458869E+04 -0.74938E-03 -0.12460E-03 2567 0.191E-02 0.200E-01
RMM: 10 -0.161748416737E+04 0.42133E-03 -0.98493E-04 2572 0.179E-02 0.158E-01
RMM: 11 -0.161748518516E+04 -0.10178E-02 -0.72973E-04 2585 0.140E-02 0.189E-01
RMM: 12 -0.161748331667E+04 0.18685E-02 -0.28864E-04 2407 0.990E-03 0.583E-02
RMM: 13 -0.161748324107E+04 0.75600E-04 -0.76047E-05 2163 0.570E-03 0.331E-02
RMM: 14 -0.161748322580E+04 0.15270E-04 -0.34575E-05 1661 0.314E-03 0.186E-02
RMM: 15 -0.161748321959E+04 0.62015E-05 -0.94173E-06 1377 0.188E-03
2759 T= 1405. E= -.14736018E+04 F= -.16174832E+04 E0= -.16174895E+04 EK= 0.52111E+02 SP= 0.92E+02 SK= 0.53E-01
Information: wavefunction orthogonal band 1199 0.8873
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161752602309E+04 -0.42797E-01 -0.12448E+00 2420 0.771E-01 0.553E-01
RMM: 2 -0.161756415356E+04 -0.38130E-01 -0.35460E-01 2946 0.303E-01 0.538E-01
RMM: 3 -0.161813816353E+04 -0.57401E+00 -0.69932E-02 2590 0.143E-01 0.464E+00
RMM: 4 -0.161763929525E+04 0.49887E+00 -0.32618E-02 2479 0.107E-01 0.198E+00
RMM: 5 -0.161762412628E+04 0.15169E-01 -0.15245E-02 2517 0.736E-02 0.113E+00
RMM: 6 -0.161757699783E+04 0.47128E-01 -0.82834E-03 2554 0.491E-02 0.501E-01
RMM: 7 -0.161756639571E+04 0.10602E-01 -0.39056E-03 2508 0.359E-02 0.392E-01
RMM: 8 -0.161756540044E+04 0.99527E-03 -0.17486E-03 2456 0.258E-02 0.280E-01
RMM: 9 -0.161756730230E+04 -0.19019E-02 -0.16486E-03 2581 0.209E-02 0.276E-01
RMM: 10 -0.161756444333E+04 0.28590E-02 -0.13061E-03 2601 0.189E-02 0.190E-01
RMM: 11 -0.161756332822E+04 0.11151E-02 -0.63036E-04 2497 0.157E-02 0.121E-01
RMM: 12 -0.161756306804E+04 0.26018E-03 -0.24491E-04 2376 0.105E-02 0.556E-02
RMM: 13 -0.161756302198E+04 0.46057E-04 -0.72469E-05 2166 0.555E-03 0.342E-02
RMM: 14 -0.161756300048E+04 0.21498E-04 -0.31009E-05 1632 0.306E-03 0.200E-02
RMM: 15 -0.161756299532E+04 0.51683E-05 -0.10556E-05 1377 0.191E-03
2760 T= 1417. E= -.14736101E+04 F= -.16175630E+04 E0= -.16175745E+04 EK= 0.52582E+02 SP= 0.91E+02 SK= 0.78E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161745875175E+04 0.10425E+00 -0.13791E+00 2420 0.809E-01 0.577E-01
RMM: 2 -0.161754689970E+04 -0.88148E-01 -0.38451E-01 2932 0.318E-01 0.125E+00
RMM: 3 -0.161762920066E+04 -0.82301E-01 -0.58012E-02 2628 0.134E-01 0.212E+00
RMM: 4 -0.161814278614E+04 -0.51359E+00 -0.50230E-02 2583 0.110E-01 0.419E+00
RMM: 5 -0.161752902996E+04 0.61376E+00 -0.28060E-02 2507 0.945E-02 0.117E+00
RMM: 6 -0.161750649556E+04 0.22534E-01 -0.12075E-02 2527 0.635E-02 0.502E-01
RMM: 7 -0.161750134695E+04 0.51486E-02 -0.47843E-03 2538 0.390E-02 0.333E-01
RMM: 8 -0.161750993619E+04 -0.85892E-02 -0.38844E-03 2575 0.314E-02 0.465E-01
RMM: 9 -0.161749972543E+04 0.10211E-01 -0.18942E-03 2502 0.240E-02 0.233E-01
RMM: 10 -0.161749906374E+04 0.66169E-03 -0.12371E-03 2537 0.209E-02 0.185E-01
RMM: 11 -0.161749888971E+04 0.17403E-03 -0.65417E-04 2482 0.163E-02 0.128E-01
RMM: 12 -0.161749854611E+04 0.34359E-03 -0.26034E-04 2412 0.106E-02 0.746E-02
RMM: 13 -0.161749846721E+04 0.78900E-04 -0.85157E-05 2236 0.622E-03 0.327E-02
RMM: 14 -0.161749845669E+04 0.10527E-04 -0.31417E-05 1665 0.345E-03 0.207E-02
RMM: 15 -0.161749845373E+04 0.29586E-05 -0.12834E-05 1381 0.219E-03
2761 T= 1429. E= -.14736076E+04 F= -.16174985E+04 E0= -.16175168E+04 EK= 0.52995E+02 SP= 0.91E+02 SK= 0.10E+00
Information: wavefunction orthogonal band 1205 0.8928
Information: wavefunction orthogonal band 1209 0.8821
Information: wavefunction orthogonal band 1210 0.8730
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161733253243E+04 0.16592E+00 -0.13783E+00 2420 0.811E-01 0.561E-01
RMM: 2 -0.161748059658E+04 -0.14806E+00 -0.36986E-01 2911 0.317E-01 0.180E+00
RMM: 3 -0.161743823885E+04 0.42358E-01 -0.58006E-02 2621 0.135E-01 0.157E+00
RMM: 4 -0.161793120717E+04 -0.49297E+00 -0.50253E-02 2630 0.106E-01 0.370E+00
RMM: 5 -0.161744278030E+04 0.48843E+00 -0.31554E-02 2529 0.962E-02 0.171E+00
RMM: 6 -0.161737302620E+04 0.69754E-01 -0.13376E-02 2499 0.688E-02 0.384E-01
RMM: 7 -0.161737926442E+04 -0.62382E-02 -0.71115E-03 2627 0.406E-02 0.426E-01
RMM: 8 -0.161738045893E+04 -0.11945E-02 -0.46065E-03 2559 0.343E-02 0.522E-01
RMM: 9 -0.161737128409E+04 0.91748E-02 -0.21203E-03 2486 0.277E-02 0.222E-01
RMM: 10 -0.161737085548E+04 0.42861E-03 -0.11851E-03 2486 0.216E-02 0.169E-01
RMM: 11 -0.161737064948E+04 0.20600E-03 -0.64097E-04 2454 0.166E-02 0.111E-01
RMM: 12 -0.161737050112E+04 0.14836E-03 -0.24063E-04 2402 0.106E-02 0.662E-02
RMM: 13 -0.161737045438E+04 0.46736E-04 -0.82429E-05 2231 0.590E-03 0.380E-02
RMM: 14 -0.161737043098E+04 0.23400E-04 -0.36318E-05 1698 0.360E-03 0.214E-02
RMM: 15 -0.161737042613E+04 0.48529E-05 -0.13877E-05 1379 0.233E-03
2762 T= 1440. E= -.14736026E+04 F= -.16173704E+04 E0= -.16173953E+04 EK= 0.53413E+02 SP= 0.90E+02 SK= 0.13E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161732793863E+04 0.42492E-01 -0.14026E+00 2420 0.815E-01 0.563E-01
RMM: 2 -0.161738867504E+04 -0.60736E-01 -0.37957E-01 2930 0.319E-01 0.788E-01
RMM: 3 -0.161757306973E+04 -0.18439E+00 -0.60465E-02 2628 0.135E-01 0.246E+00
RMM: 4 -0.161755481088E+04 0.18259E-01 -0.34901E-02 2507 0.104E-01 0.236E+00
RMM: 5 -0.161744640458E+04 0.10841E+00 -0.15951E-02 2520 0.719E-02 0.175E+00
RMM: 6 -0.161737322432E+04 0.73180E-01 -0.94813E-03 2503 0.560E-02 0.499E-01
RMM: 7 -0.161736909449E+04 0.41298E-02 -0.45599E-03 2517 0.393E-02 0.320E-01
RMM: 8 -0.161737531991E+04 -0.62254E-02 -0.32311E-03 2560 0.303E-02 0.387E-01
RMM: 9 -0.161736971346E+04 0.56064E-02 -0.21867E-03 2558 0.242E-02 0.291E-01
RMM: 10 -0.161736747620E+04 0.22373E-02 -0.12612E-03 2514 0.216E-02 0.210E-01
RMM: 11 -0.161736722969E+04 0.24651E-03 -0.77019E-04 2513 0.175E-02 0.120E-01
RMM: 12 -0.161736693233E+04 0.29736E-03 -0.29654E-04 2426 0.114E-02 0.595E-02
RMM: 13 -0.161736688628E+04 0.46047E-04 -0.83593E-05 2240 0.614E-03 0.348E-02
RMM: 14 -0.161736687389E+04 0.12392E-04 -0.29574E-05 1649 0.324E-03 0.213E-02
RMM: 15 -0.161736687071E+04 0.31786E-05 -0.13095E-05 1379 0.218E-03
2763 T= 1456. E= -.14736026E+04 F= -.16173669E+04 E0= -.16173977E+04 EK= 0.54009E+02 SP= 0.90E+02 SK= 0.15E+00
Information: wavefunction orthogonal band 1201 0.8953
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161756131345E+04 -0.19444E+00 -0.14151E+00 2421 0.820E-01 0.584E-01
RMM: 2 -0.161762143782E+04 -0.60124E-01 -0.39979E-01 2937 0.321E-01 0.103E+00
RMM: 3 -0.161783475578E+04 -0.21332E+00 -0.61317E-02 2618 0.138E-01 0.293E+00
RMM: 4 -0.161768959433E+04 0.14516E+00 -0.30097E-02 2597 0.933E-02 0.121E+00
RMM: 5 -0.161767400444E+04 0.15590E-01 -0.12632E-02 2503 0.637E-02 0.148E+00
RMM: 6 -0.161761113366E+04 0.62871E-01 -0.82991E-03 2523 0.500E-02 0.508E-01
RMM: 7 -0.161760399876E+04 0.71349E-02 -0.37459E-03 2482 0.373E-02 0.312E-01
RMM: 8 -0.161760657015E+04 -0.25714E-02 -0.19551E-03 2481 0.264E-02 0.346E-01
RMM: 9 -0.161760673832E+04 -0.16817E-03 -0.18101E-03 2591 0.220E-02 0.337E-01
RMM: 10 -0.161760342360E+04 0.33147E-02 -0.13269E-03 2580 0.210E-02 0.203E-01
RMM: 11 -0.161760284180E+04 0.58179E-03 -0.68980E-04 2492 0.169E-02 0.126E-01
RMM: 12 -0.161760262299E+04 0.21881E-03 -0.25630E-04 2370 0.108E-02 0.653E-02
RMM: 13 -0.161760257201E+04 0.50980E-04 -0.74414E-05 2176 0.582E-03 0.303E-02
RMM: 14 -0.161760257391E+04 -0.18987E-05 -0.30957E-05 1653 0.313E-03
2764 T= 1479. E= -.14736211E+04 F= -.16176026E+04 E0= -.16176378E+04 EK= 0.54874E+02 SP= 0.89E+02 SK= 0.16E+00
Information: wavefunction orthogonal band 1207 0.8916
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161790764996E+04 -0.30508E+00 -0.14188E+00 2420 0.823E-01 0.601E-01
RMM: 2 -0.161822184317E+04 -0.31419E+00 -0.41669E-01 2916 0.327E-01 0.324E+00
RMM: 3 -0.161798006808E+04 0.24178E+00 -0.67464E-02 2560 0.148E-01 0.112E+00
RMM: 4 -0.161807295691E+04 -0.92889E-01 -0.45474E-02 2581 0.111E-01 0.226E+00
RMM: 5 -0.161805460414E+04 0.18353E-01 -0.22282E-02 2510 0.845E-02 0.151E+00
RMM: 6 -0.161796085012E+04 0.93754E-01 -0.84923E-03 2505 0.519E-02 0.566E-01
RMM: 7 -0.161795354816E+04 0.73020E-02 -0.56945E-03 2542 0.415E-02 0.357E-01
RMM: 8 -0.161796364652E+04 -0.10098E-01 -0.44723E-03 2589 0.343E-02 0.531E-01
RMM: 9 -0.161795112998E+04 0.12517E-01 -0.31864E-03 2584 0.299E-02 0.291E-01
RMM: 10 -0.161794963178E+04 0.14982E-02 -0.11482E-03 2455 0.219E-02 0.171E-01
RMM: 11 -0.161794936186E+04 0.26992E-03 -0.51229E-04 2417 0.150E-02 0.994E-02
RMM: 12 -0.161794924341E+04 0.11845E-03 -0.20101E-04 2311 0.949E-03 0.548E-02
RMM: 13 -0.161794917650E+04 0.66911E-04 -0.68041E-05 2115 0.509E-03 0.316E-02
RMM: 14 -0.161794916229E+04 0.14209E-04 -0.26808E-05 1613 0.298E-03 0.223E-02
RMM: 15 -0.161794915792E+04 0.43654E-05 -0.98854E-06 1376 0.192E-03
2765 T= 1506. E= -.14736448E+04 F= -.16179492E+04 E0= -.16179865E+04 EK= 0.55874E+02 SP= 0.88E+02 SK= 0.17E+00
Information: wavefunction orthogonal band 1210 0.8924
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161816419715E+04 -0.21503E+00 -0.14593E+00 2420 0.835E-01 0.609E-01
RMM: 2 -0.161834193579E+04 -0.17774E+00 -0.42318E-01 2928 0.326E-01 0.228E+00
RMM: 3 -0.161826280444E+04 0.79131E-01 -0.62741E-02 2590 0.142E-01 0.147E+00
RMM: 4 -0.161838241546E+04 -0.11961E+00 -0.39658E-02 2554 0.107E-01 0.272E+00
RMM: 5 -0.161827309289E+04 0.10932E+00 -0.18488E-02 2491 0.773E-02 0.108E+00
RMM: 6 -0.161821932618E+04 0.53767E-01 -0.87152E-03 2547 0.521E-02 0.566E-01
RMM: 7 -0.161820859786E+04 0.10728E-01 -0.49371E-03 2500 0.402E-02 0.317E-01
RMM: 8 -0.161820879505E+04 -0.19719E-03 -0.22546E-03 2459 0.298E-02 0.309E-01
RMM: 9 -0.161821240631E+04 -0.36113E-02 -0.20373E-03 2561 0.251E-02 0.308E-01
RMM: 10 -0.161820849129E+04 0.39150E-02 -0.17074E-03 2598 0.215E-02 0.241E-01
RMM: 11 -0.161820698057E+04 0.15107E-02 -0.68578E-04 2462 0.169E-02 0.125E-01
RMM: 12 -0.161820672976E+04 0.25081E-03 -0.25539E-04 2349 0.106E-02 0.557E-02
RMM: 13 -0.161820667694E+04 0.52824E-04 -0.71770E-05 2141 0.562E-03 0.267E-02
RMM: 14 -0.161820667845E+04 -0.15090E-05 -0.31271E-05 1640 0.301E-03
2766 T= 1531. E= -.14736570E+04 F= -.16182067E+04 E0= -.16182448E+04 EK= 0.56802E+02 SP= 0.88E+02 SK= 0.16E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161824708150E+04 -0.40405E-01 -0.14812E+00 2421 0.831E-01 0.601E-01
RMM: 2 -0.161837106019E+04 -0.12398E+00 -0.44839E-01 2948 0.330E-01 0.167E+00
RMM: 3 -0.161838033146E+04 -0.92713E-02 -0.60930E-02 2626 0.138E-01 0.185E+00
RMM: 4 -0.161835225941E+04 0.28072E-01 -0.31535E-02 2569 0.961E-02 0.113E+00
RMM: 5 -0.161830335177E+04 0.48908E-01 -0.11352E-02 2462 0.639E-02 0.761E-01
RMM: 6 -0.161834596288E+04 -0.42611E-01 -0.78210E-03 2574 0.437E-02 0.118E+00
RMM: 7 -0.161829602079E+04 0.49942E-01 -0.44786E-03 2528 0.365E-02 0.337E-01
RMM: 8 -0.161830832243E+04 -0.12302E-01 -0.39880E-03 2616 0.324E-02 0.539E-01
RMM: 9 -0.161829436543E+04 0.13957E-01 -0.26096E-03 2588 0.269E-02 0.231E-01
RMM: 10 -0.161829320190E+04 0.11635E-02 -0.10898E-03 2474 0.214E-02 0.138E-01
RMM: 11 -0.161829308230E+04 0.11960E-03 -0.46332E-04 2427 0.143E-02 0.993E-02
RMM: 12 -0.161829296931E+04 0.11299E-03 -0.16592E-04 2310 0.871E-03 0.590E-02
RMM: 13 -0.161829292383E+04 0.45481E-04 -0.63349E-05 2045 0.491E-03 0.289E-02
RMM: 14 -0.161829291684E+04 0.69887E-05 -0.23798E-05 1564 0.286E-03
2767 T= 1552. E= -.14736520E+04 F= -.16182929E+04 E0= -.16183319E+04 EK= 0.57558E+02 SP= 0.87E+02 SK= 0.14E+00
Information: wavefunction orthogonal band 1205 0.8937
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161820862774E+04 0.84296E-01 -0.15363E+00 2422 0.842E-01 0.581E-01
RMM: 2 -0.161827797458E+04 -0.69347E-01 -0.45628E-01 2956 0.335E-01 0.878E-01
RMM: 3 -0.161852748862E+04 -0.24951E+00 -0.66182E-02 2602 0.143E-01 0.307E+00
RMM: 4 -0.161838631880E+04 0.14117E+00 -0.34103E-02 2508 0.106E-01 0.211E+00
RMM: 5 -0.161834051648E+04 0.45802E-01 -0.15966E-02 2496 0.733E-02 0.135E+00
RMM: 6 -0.161826228659E+04 0.78230E-01 -0.87296E-03 2538 0.518E-02 0.454E-01
RMM: 7 -0.161825920153E+04 0.30851E-02 -0.37698E-03 2497 0.373E-02 0.364E-01
RMM: 8 -0.161825857879E+04 0.62274E-03 -0.16960E-03 2446 0.258E-02 0.316E-01
RMM: 9 -0.161826291495E+04 -0.43362E-02 -0.18403E-03 2618 0.217E-02 0.373E-01
RMM: 10 -0.161825759411E+04 0.53208E-02 -0.15834E-03 2629 0.216E-02 0.221E-01
RMM: 11 -0.161825684845E+04 0.74567E-03 -0.68952E-04 2487 0.169E-02 0.122E-01
RMM: 12 -0.161825663981E+04 0.20864E-03 -0.24488E-04 2390 0.106E-02 0.600E-02
RMM: 13 -0.161825659333E+04 0.46483E-04 -0.75386E-05 2160 0.561E-03 0.315E-02
RMM: 14 -0.161825658376E+04 0.95676E-05 -0.30484E-05 1640 0.325E-03
2768 T= 1568. E= -.14736431E+04 F= -.16182566E+04 E0= -.16182959E+04 EK= 0.58153E+02 SP= 0.86E+02 SK= 0.12E+00
Information: wavefunction orthogonal band 1201 0.8978
Information: wavefunction orthogonal band 1207 0.8861
Information: wavefunction orthogonal band 1210 0.8577
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161817528938E+04 0.81304E-01 -0.15270E+00 2420 0.854E-01 0.613E-01
RMM: 2 -0.161822833597E+04 -0.53047E-01 -0.43501E-01 2944 0.332E-01 0.547E-01
RMM: 3 -0.161877507505E+04 -0.54674E+00 -0.80221E-02 2595 0.151E-01 0.368E+00
RMM: 4 -0.161834514100E+04 0.42993E+00 -0.45760E-02 2468 0.122E-01 0.211E+00
RMM: 5 -0.161840263214E+04 -0.57491E-01 -0.25958E-02 2537 0.899E-02 0.244E+00
RMM: 6 -0.161823590603E+04 0.16673E+00 -0.13957E-02 2494 0.666E-02 0.834E-01
RMM: 7 -0.161822287961E+04 0.13026E-01 -0.62737E-03 2503 0.485E-02 0.321E-01
RMM: 8 -0.161823800235E+04 -0.15123E-01 -0.48213E-03 2559 0.351E-02 0.574E-01
RMM: 9 -0.161822255370E+04 0.15449E-01 -0.29972E-03 2549 0.294E-02 0.271E-01
RMM: 10 -0.161822153900E+04 0.10147E-02 -0.14955E-03 2493 0.239E-02 0.187E-01
RMM: 11 -0.161822140631E+04 0.13268E-03 -0.97532E-04 2518 0.187E-02 0.151E-01
RMM: 12 -0.161822076206E+04 0.64426E-03 -0.40502E-04 2454 0.130E-02 0.771E-02
RMM: 13 -0.161822065808E+04 0.10398E-03 -0.12149E-04 2296 0.738E-03 0.357E-02
RMM: 14 -0.161822065200E+04 0.60772E-05 -0.41989E-05 1715 0.379E-03
2769 T= 1582. E= -.14736333E+04 F= -.16182207E+04 E0= -.16182585E+04 EK= 0.58691E+02 SP= 0.86E+02 SK= 0.91E-01
Information: wavefunction orthogonal band 1204 0.8679
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161824847960E+04 -0.27822E-01 -0.14566E+00 2421 0.844E-01 0.620E-01
RMM: 2 -0.161829112638E+04 -0.42647E-01 -0.40688E-01 2947 0.323E-01 0.527E-01
RMM: 3 -0.161896977626E+04 -0.67865E+00 -0.85596E-02 2536 0.162E-01 0.466E+00
RMM: 4 -0.161832815613E+04 0.64162E+00 -0.37260E-02 2458 0.116E-01 0.107E+00
RMM: 5 -0.161845224948E+04 -0.12409E+00 -0.20364E-02 2554 0.794E-02 0.235E+00
RMM: 6 -0.161830952447E+04 0.14273E+00 -0.10277E-02 2491 0.568E-02 0.706E-01
RMM: 7 -0.161829458009E+04 0.14944E-01 -0.54915E-03 2502 0.433E-02 0.375E-01
RMM: 8 -0.161829226405E+04 0.23160E-02 -0.22860E-03 2457 0.297E-02 0.287E-01
RMM: 9 -0.161829395551E+04 -0.16915E-02 -0.15577E-03 2502 0.238E-02 0.265E-01
RMM: 10 -0.161829491152E+04 -0.95601E-03 -0.16750E-03 2629 0.202E-02 0.320E-01
RMM: 11 -0.161829153252E+04 0.33790E-02 -0.12539E-03 2603 0.200E-02 0.207E-01
RMM: 12 -0.161829091352E+04 0.61900E-03 -0.46732E-04 2437 0.145E-02 0.651E-02
RMM: 13 -0.161829085845E+04 0.55065E-04 -0.11572E-04 2288 0.720E-03 0.357E-02
RMM: 14 -0.161829084962E+04 0.88355E-05 -0.40852E-05 1731 0.373E-03
2770 T= 1597. E= -.14736423E+04 F= -.16182908E+04 E0= -.16183250E+04 EK= 0.59242E+02 SP= 0.85E+02 SK= 0.64E-01
Information: wavefunction orthogonal band 1209 0.8944
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161830155737E+04 -0.10699E-01 -0.14117E+00 2421 0.837E-01 0.620E-01
RMM: 2 -0.161838619861E+04 -0.84641E-01 -0.40002E-01 2942 0.321E-01 0.124E+00
RMM: 3 -0.161851023767E+04 -0.12404E+00 -0.60423E-02 2601 0.138E-01 0.241E+00
RMM: 4 -0.161866034723E+04 -0.15011E+00 -0.38687E-02 2522 0.108E-01 0.327E+00
RMM: 5 -0.161836464841E+04 0.29570E+00 -0.15913E-02 2472 0.763E-02 0.704E-01
RMM: 6 -0.161835626510E+04 0.83833E-02 -0.90819E-03 2560 0.530E-02 0.522E-01
RMM: 7 -0.161834652977E+04 0.97353E-02 -0.46004E-03 2496 0.377E-02 0.393E-01
RMM: 8 -0.161834722034E+04 -0.69057E-03 -0.23303E-03 2479 0.297E-02 0.378E-01
RMM: 9 -0.161834775056E+04 -0.53022E-03 -0.20611E-03 2578 0.236E-02 0.332E-01
RMM: 10 -0.161834418501E+04 0.35655E-02 -0.15311E-03 2588 0.216E-02 0.198E-01
RMM: 11 -0.161834350432E+04 0.68069E-03 -0.75081E-04 2494 0.172E-02 0.146E-01
RMM: 12 -0.161834314496E+04 0.35936E-03 -0.28697E-04 2362 0.114E-02 0.655E-02
RMM: 13 -0.161834309345E+04 0.51508E-04 -0.85203E-05 2241 0.626E-03 0.344E-02
RMM: 14 -0.161834307696E+04 0.16490E-04 -0.30458E-05 1631 0.339E-03 0.176E-02
RMM: 15 -0.161834307648E+04 0.48243E-06 -0.11346E-05 1376 0.208E-03
2771 T= 1608. E= -.14736713E+04 F= -.16183431E+04 E0= -.16183724E+04 EK= 0.59664E+02 SP= 0.85E+02 SK= 0.38E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161801403899E+04 0.32904E+00 -0.15096E+00 2421 0.860E-01 0.637E-01
RMM: 2 -0.161806114081E+04 -0.47102E-01 -0.42708E-01 2955 0.332E-01 0.462E-01
RMM: 3 -0.161866008037E+04 -0.59894E+00 -0.92365E-02 2636 0.156E-01 0.357E+00
RMM: 4 -0.161821200591E+04 0.44807E+00 -0.45144E-02 2466 0.120E-01 0.231E+00
RMM: 5 -0.161819668552E+04 0.15320E-01 -0.25766E-02 2526 0.910E-02 0.217E+00
RMM: 6 -0.161807019650E+04 0.12649E+00 -0.10444E-02 2504 0.575E-02 0.824E-01
RMM: 7 -0.161806199549E+04 0.82010E-02 -0.70396E-03 2556 0.473E-02 0.355E-01
RMM: 8 -0.161806439169E+04 -0.23962E-02 -0.25802E-03 2507 0.290E-02 0.355E-01
RMM: 9 -0.161806181980E+04 0.25719E-02 -0.16491E-03 2506 0.218E-02 0.295E-01
RMM: 10 -0.161805955541E+04 0.22644E-02 -0.14017E-03 2542 0.221E-02 0.215E-01
RMM: 11 -0.161805894378E+04 0.61163E-03 -0.77149E-04 2493 0.182E-02 0.139E-01
RMM: 12 -0.161805869327E+04 0.25051E-03 -0.33046E-04 2430 0.121E-02 0.742E-02
RMM: 13 -0.161805860786E+04 0.85406E-04 -0.98288E-05 2293 0.684E-03 0.317E-02
RMM: 14 -0.161805860139E+04 0.64686E-05 -0.34165E-05 1669 0.343E-03
2772 T= 1608. E= -.14736753E+04 F= -.16180586E+04 E0= -.16180829E+04 EK= 0.59670E+02 SP= 0.85E+02 SK= 0.18E-01
Information: wavefunction orthogonal band 1194 0.8918
Information: wavefunction orthogonal band 1206 0.8950
Information: wavefunction orthogonal band 1210 0.8894
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161730363404E+04 0.75497E+00 -0.16102E+00 2421 0.906E-01 0.651E-01
RMM: 2 -0.161734915331E+04 -0.45519E-01 -0.41388E-01 2923 0.342E-01 0.605E-01
RMM: 3 -0.161802827105E+04 -0.67912E+00 -0.91632E-02 2544 0.168E-01 0.486E+00
RMM: 4 -0.161753031501E+04 0.49796E+00 -0.52122E-02 2510 0.127E-01 0.274E+00
RMM: 5 -0.161750924981E+04 0.21065E-01 -0.24257E-02 2492 0.931E-02 0.190E+00
RMM: 6 -0.161735629368E+04 0.15296E+00 -0.10329E-02 2522 0.582E-02 0.538E-01
RMM: 7 -0.161735135381E+04 0.49399E-02 -0.75711E-03 2562 0.473E-02 0.399E-01
RMM: 8 -0.161734867841E+04 0.26754E-02 -0.25295E-03 2440 0.316E-02 0.281E-01
RMM: 9 -0.161735535952E+04 -0.66811E-02 -0.26535E-03 2589 0.264E-02 0.415E-01
RMM: 10 -0.161734829737E+04 0.70621E-02 -0.19693E-03 2603 0.237E-02 0.211E-01
RMM: 11 -0.161734764892E+04 0.64845E-03 -0.10335E-03 2517 0.197E-02 0.186E-01
RMM: 12 -0.161734699890E+04 0.65002E-03 -0.43644E-04 2443 0.139E-02 0.776E-02
RMM: 13 -0.161734692646E+04 0.72436E-04 -0.11992E-04 2301 0.749E-03 0.437E-02
RMM: 14 -0.161734691147E+04 0.14995E-04 -0.50520E-05 1872 0.399E-03 0.282E-02
RMM: 15 -0.161734690568E+04 0.57816E-05 -0.17874E-05 1462 0.256E-03
2773 T= 1595. E= -.14736435E+04 F= -.16173469E+04 E0= -.16173672E+04 EK= 0.59178E+02 SP= 0.85E+02 SK= 0.63E-02
Information: wavefunction orthogonal band 1204 0.8887
Information: wavefunction orthogonal band 1209 0.8629
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161653137156E+04 0.81554E+00 -0.16368E+00 2420 0.938E-01 0.682E-01
RMM: 2 -0.161660772762E+04 -0.76356E-01 -0.38275E-01 2889 0.342E-01 0.107E+00
RMM: 3 -0.161684346735E+04 -0.23574E+00 -0.69954E-02 2619 0.146E-01 0.297E+00
RMM: 4 -0.161702859572E+04 -0.18513E+00 -0.57258E-02 2543 0.124E-01 0.333E+00
RMM: 5 -0.161667880417E+04 0.34979E+00 -0.25299E-02 2495 0.914E-02 0.216E+00
RMM: 6 -0.161657397422E+04 0.10483E+00 -0.13670E-02 2497 0.698E-02 0.420E-01
RMM: 7 -0.161657558776E+04 -0.16135E-02 -0.77698E-03 2582 0.469E-02 0.436E-01
RMM: 8 -0.161657926743E+04 -0.36797E-02 -0.36838E-03 2484 0.345E-02 0.425E-01
RMM: 9 -0.161657611167E+04 0.31558E-02 -0.28329E-03 2553 0.281E-02 0.388E-01
RMM: 10 -0.161657131935E+04 0.47923E-02 -0.18122E-03 2531 0.257E-02 0.205E-01
RMM: 11 -0.161657106402E+04 0.25533E-03 -0.81715E-04 2436 0.194E-02 0.132E-01
RMM: 12 -0.161657082858E+04 0.23544E-03 -0.31621E-04 2384 0.122E-02 0.863E-02
RMM: 13 -0.161657075482E+04 0.73755E-04 -0.95561E-05 2266 0.672E-03 0.384E-02
RMM: 14 -0.161657073785E+04 0.16974E-04 -0.44285E-05 1785 0.371E-03 0.264E-02
RMM: 15 -0.161657073419E+04 0.36565E-05 -0.16721E-05 1438 0.253E-03
2774 T= 1578. E= -.14736021E+04 F= -.16165707E+04 E0= -.16165886E+04 EK= 0.58537E+02 SP= 0.84E+02 SK= 0.10E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161621362406E+04 0.35711E+00 -0.15008E+00 2420 0.889E-01 0.657E-01
RMM: 2 -0.161627267656E+04 -0.59052E-01 -0.38417E-01 2914 0.329E-01 0.723E-01
RMM: 3 -0.161669594643E+04 -0.42327E+00 -0.75025E-02 2607 0.148E-01 0.351E+00
RMM: 4 -0.161653562851E+04 0.16032E+00 -0.53618E-02 2486 0.129E-01 0.307E+00
RMM: 5 -0.161645406289E+04 0.81566E-01 -0.26923E-02 2519 0.929E-02 0.244E+00
RMM: 6 -0.161625885679E+04 0.19521E+00 -0.14205E-02 2497 0.701E-02 0.496E-01
RMM: 7 -0.161625880709E+04 0.49705E-04 -0.70296E-03 2553 0.473E-02 0.412E-01
RMM: 8 -0.161627112025E+04 -0.12313E-01 -0.48557E-03 2559 0.349E-02 0.626E-01
RMM: 9 -0.161625448188E+04 0.16638E-01 -0.25721E-03 2511 0.293E-02 0.208E-01
RMM: 10 -0.161625440961E+04 0.72272E-04 -0.13034E-03 2479 0.228E-02 0.199E-01
RMM: 11 -0.161625425703E+04 0.15258E-03 -0.79178E-04 2480 0.182E-02 0.168E-01
RMM: 12 -0.161625395865E+04 0.29837E-03 -0.35985E-04 2406 0.129E-02 0.697E-02
RMM: 13 -0.161625387975E+04 0.78901E-04 -0.10532E-04 2305 0.666E-03 0.376E-02
RMM: 14 -0.161625386903E+04 0.10728E-04 -0.46532E-05 1790 0.367E-03 0.248E-02
RMM: 15 -0.161625385399E+04 0.15037E-04 -0.17226E-05 1446 0.247E-03 0.150E-02
RMM: 16 -0.161625385031E+04 0.36763E-05 -0.74201E-06 1374 0.167E-03
2775 T= 1570. E= -.14735982E+04 F= -.16162539E+04 E0= -.16162689E+04 EK= 0.58241E+02 SP= 0.84E+02 SK= 0.83E-04
Information: wavefunction orthogonal band 1210 0.8866
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161649005346E+04 -0.23620E+00 -0.14839E+00 2421 0.874E-01 0.641E-01
RMM: 2 -0.161655030622E+04 -0.60253E-01 -0.40847E-01 2940 0.327E-01 0.790E-01
RMM: 3 -0.161695573802E+04 -0.40543E+00 -0.72138E-02 2601 0.147E-01 0.375E+00
RMM: 4 -0.161689619314E+04 0.59545E-01 -0.46142E-02 2495 0.120E-01 0.311E+00
RMM: 5 -0.161659122106E+04 0.30497E+00 -0.20549E-02 2485 0.855E-02 0.146E+00
RMM: 6 -0.161654429282E+04 0.46928E-01 -0.13033E-02 2506 0.656E-02 0.693E-01
RMM: 7 -0.161653540553E+04 0.88873E-02 -0.48976E-03 2468 0.444E-02 0.364E-01
RMM: 8 -0.161653814551E+04 -0.27400E-02 -0.29936E-03 2532 0.307E-02 0.377E-01
RMM: 9 -0.161653789131E+04 0.25419E-03 -0.23721E-03 2584 0.248E-02 0.324E-01
RMM: 10 -0.161653457213E+04 0.33192E-02 -0.17930E-03 2601 0.227E-02 0.234E-01
RMM: 11 -0.161653357356E+04 0.99858E-03 -0.10521E-03 2532 0.192E-02 0.175E-01
RMM: 12 -0.161653283148E+04 0.74208E-03 -0.42005E-04 2435 0.138E-02 0.663E-02
RMM: 13 -0.161653277364E+04 0.57839E-04 -0.10657E-04 2297 0.701E-03 0.318E-02
RMM: 14 -0.161653276518E+04 0.84616E-05 -0.41878E-05 1747 0.354E-03
2776 T= 1576. E= -.14736092E+04 F= -.16165328E+04 E0= -.16165445E+04 EK= 0.58460E+02 SP= 0.84E+02 SK= 0.24E-02
Information: wavefunction orthogonal band 1202 0.8961
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161718919656E+04 -0.65642E+00 -0.15772E+00 2420 0.910E-01 0.706E-01
RMM: 2 -0.161724827289E+04 -0.59076E-01 -0.41962E-01 2933 0.333E-01 0.895E-01
RMM: 3 -0.161784784266E+04 -0.59957E+00 -0.86350E-02 2557 0.162E-01 0.469E+00
RMM: 4 -0.161750931597E+04 0.33853E+00 -0.63327E-02 2571 0.129E-01 0.212E+00
RMM: 5 -0.161757126657E+04 -0.61951E-01 -0.34353E-02 2524 0.998E-02 0.328E+00
RMM: 6 -0.161723910191E+04 0.33216E+00 -0.17620E-02 2512 0.760E-02 0.617E-01
RMM: 7 -0.161724102146E+04 -0.19196E-02 -0.11106E-02 2565 0.574E-02 0.509E-01
RMM: 8 -0.161724672790E+04 -0.57064E-02 -0.59889E-03 2525 0.404E-02 0.602E-01
RMM: 9 -0.161723361790E+04 0.13110E-01 -0.31831E-03 2503 0.327E-02 0.271E-01
RMM: 10 -0.161723289927E+04 0.71863E-03 -0.13780E-03 2448 0.239E-02 0.194E-01
RMM: 11 -0.161723302374E+04 -0.12447E-03 -0.92841E-04 2494 0.189E-02 0.171E-01
RMM: 12 -0.161723233015E+04 0.69359E-03 -0.41053E-04 2462 0.132E-02 0.729E-02
RMM: 13 -0.161723224760E+04 0.82554E-04 -0.15108E-04 2365 0.741E-03 0.551E-02
RMM: 14 -0.161723216891E+04 0.78693E-04 -0.56252E-05 1942 0.449E-03 0.332E-02
RMM: 15 -0.161723215198E+04 0.16930E-04 -0.22052E-05 1556 0.287E-03 0.176E-02
RMM: 16 -0.161723214916E+04 0.28154E-05 -0.90310E-06 1372 0.186E-03
2777 T= 1590. E= -.14736431E+04 F= -.16172321E+04 E0= -.16172420E+04 EK= 0.59002E+02 SP= 0.85E+02 SK= 0.91E-02
Information: wavefunction orthogonal band 1207 0.8988
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161791601969E+04 -0.68387E+00 -0.15778E+00 2422 0.898E-01 0.678E-01
RMM: 2 -0.161813090827E+04 -0.21489E+00 -0.44486E-01 2938 0.336E-01 0.194E+00
RMM: 3 -0.161804665388E+04 0.84254E-01 -0.66533E-02 2586 0.145E-01 0.180E+00
RMM: 4 -0.161856325248E+04 -0.51660E+00 -0.69614E-02 2608 0.126E-01 0.416E+00
RMM: 5 -0.161819215206E+04 0.37110E+00 -0.47852E-02 2565 0.114E-01 0.293E+00
RMM: 6 -0.161796585737E+04 0.22629E+00 -0.22036E-02 2499 0.895E-02 0.474E-01
RMM: 7 -0.161796553686E+04 0.32051E-03 -0.10220E-02 2589 0.517E-02 0.390E-01
RMM: 8 -0.161796275315E+04 0.27837E-02 -0.29969E-03 2438 0.341E-02 0.313E-01
RMM: 9 -0.161796912537E+04 -0.63722E-02 -0.25821E-03 2544 0.270E-02 0.389E-01
RMM: 10 -0.161796223252E+04 0.68929E-02 -0.17547E-03 2546 0.225E-02 0.223E-01
RMM: 11 -0.161796117790E+04 0.10546E-02 -0.86423E-04 2484 0.190E-02 0.147E-01
RMM: 12 -0.161796086452E+04 0.31338E-03 -0.39558E-04 2448 0.129E-02 0.926E-02
RMM: 13 -0.161796073816E+04 0.12635E-03 -0.13195E-04 2308 0.791E-03 0.453E-02
RMM: 14 -0.161796070430E+04 0.33866E-04 -0.44614E-05 1804 0.420E-03 0.213E-02
RMM: 15 -0.161796070160E+04 0.27024E-05 -0.21555E-05 1521 0.267E-03
2778 T= 1603. E= -.14736760E+04 F= -.16179607E+04 E0= -.16179695E+04 EK= 0.59486E+02 SP= 0.85E+02 SK= 0.22E-01
Information: wavefunction orthogonal band 1209 0.8850
Information: wavefunction orthogonal band 1210 0.8961
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161823480701E+04 -0.27410E+00 -0.15302E+00 2423 0.881E-01 0.689E-01
RMM: 2 -0.161834432438E+04 -0.10952E+00 -0.44168E-01 2943 0.334E-01 0.146E+00
RMM: 3 -0.161845801151E+04 -0.11369E+00 -0.65775E-02 2608 0.144E-01 0.250E+00
RMM: 4 -0.161903877926E+04 -0.58077E+00 -0.59251E-02 2536 0.124E-01 0.453E+00
RMM: 5 -0.161830829246E+04 0.73049E+00 -0.30345E-02 2503 0.101E-01 0.108E+00
RMM: 6 -0.161829266819E+04 0.15624E-01 -0.12541E-02 2513 0.667E-02 0.618E-01
RMM: 7 -0.161828439917E+04 0.82690E-02 -0.55779E-03 2493 0.435E-02 0.416E-01
RMM: 8 -0.161828818814E+04 -0.37890E-02 -0.35492E-03 2530 0.326E-02 0.426E-01
RMM: 9 -0.161828441764E+04 0.37705E-02 -0.22288E-03 2545 0.247E-02 0.284E-01
RMM: 10 -0.161828171922E+04 0.26984E-02 -0.15528E-03 2557 0.226E-02 0.204E-01
RMM: 11 -0.161828094228E+04 0.77694E-03 -0.82958E-04 2477 0.185E-02 0.122E-01
RMM: 12 -0.161828081320E+04 0.12908E-03 -0.33821E-04 2423 0.122E-02 0.985E-02
RMM: 13 -0.161828063447E+04 0.17873E-03 -0.11895E-04 2283 0.728E-03 0.432E-02
RMM: 14 -0.161828060629E+04 0.28186E-04 -0.43842E-05 1768 0.408E-03 0.212E-02
RMM: 15 -0.161828061259E+04 -0.63059E-05 -0.20405E-05 1504 0.252E-03
2779 T= 1603. E= -.14736931E+04 F= -.16182806E+04 E0= -.16182875E+04 EK= 0.59474E+02 SP= 0.85E+02 SK= 0.42E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161792622197E+04 0.35438E+00 -0.15688E+00 2420 0.889E-01 0.681E-01
RMM: 2 -0.161799680937E+04 -0.70587E-01 -0.44432E-01 2933 0.341E-01 0.922E-01
RMM: 3 -0.161841204269E+04 -0.41523E+00 -0.77726E-02 2586 0.154E-01 0.381E+00
RMM: 4 -0.161835415520E+04 0.57887E-01 -0.58191E-02 2543 0.127E-01 0.276E+00
RMM: 5 -0.161816075364E+04 0.19340E+00 -0.30164E-02 2521 0.944E-02 0.288E+00
RMM: 6 -0.161798069525E+04 0.18006E+00 -0.20164E-02 2534 0.803E-02 0.663E-01
RMM: 7 -0.161797596316E+04 0.47321E-02 -0.75458E-03 2512 0.519E-02 0.367E-01
RMM: 8 -0.161798861543E+04 -0.12652E-01 -0.47879E-03 2546 0.357E-02 0.592E-01
RMM: 9 -0.161797448389E+04 0.14132E-01 -0.28626E-03 2527 0.296E-02 0.272E-01
RMM: 10 -0.161797382301E+04 0.66088E-03 -0.15678E-03 2507 0.234E-02 0.209E-01
RMM: 11 -0.161797375987E+04 0.63140E-04 -0.10706E-03 2509 0.196E-02 0.169E-01
RMM: 12 -0.161797290064E+04 0.85923E-03 -0.51122E-04 2463 0.144E-02 0.883E-02
RMM: 13 -0.161797277154E+04 0.12910E-03 -0.15067E-04 2307 0.847E-03 0.497E-02
RMM: 14 -0.161797273422E+04 0.37322E-04 -0.57900E-05 1908 0.447E-03 0.309E-02
RMM: 15 -0.161797272887E+04 0.53528E-05 -0.21874E-05 1544 0.286E-03
2780 T= 1584. E= -.14736752E+04 F= -.16179727E+04 E0= -.16179760E+04 EK= 0.58772E+02 SP= 0.85E+02 SK= 0.66E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161723243522E+04 0.74030E+00 -0.16725E+00 2422 0.904E-01 0.631E-01
RMM: 2 -0.161739735658E+04 -0.16492E+00 -0.47927E-01 2945 0.353E-01 0.158E+00
RMM: 3 -0.161738973333E+04 0.76233E-02 -0.68951E-02 2651 0.146E-01 0.208E+00
RMM: 4 -0.161766505501E+04 -0.27532E+00 -0.56556E-02 2592 0.117E-01 0.326E+00
RMM: 5 -0.161751265587E+04 0.15240E+00 -0.36057E-02 2534 0.999E-02 0.296E+00
RMM: 6 -0.161728899632E+04 0.22366E+00 -0.19442E-02 2513 0.831E-02 0.563E-01
RMM: 7 -0.161728544278E+04 0.35535E-02 -0.81678E-03 2541 0.505E-02 0.372E-01
RMM: 8 -0.161729852791E+04 -0.13085E-01 -0.53408E-03 2567 0.371E-02 0.597E-01
RMM: 9 -0.161728502322E+04 0.13505E-01 -0.35434E-03 2555 0.319E-02 0.289E-01
RMM: 10 -0.161728246073E+04 0.25625E-02 -0.15799E-03 2479 0.247E-02 0.205E-01
RMM: 11 -0.161728231484E+04 0.14589E-03 -0.91478E-04 2502 0.188E-02 0.153E-01
RMM: 12 -0.161728192699E+04 0.38785E-03 -0.36878E-04 2443 0.127E-02 0.824E-02
RMM: 13 -0.161728180542E+04 0.12157E-03 -0.12831E-04 2317 0.748E-03 0.404E-02
RMM: 14 -0.161728178904E+04 0.16387E-04 -0.45540E-05 1771 0.410E-03 0.290E-02
RMM: 15 -0.161728177386E+04 0.15178E-04 -0.21195E-05 1538 0.275E-03 0.197E-02
RMM: 16 -0.161728177047E+04 0.33845E-05 -0.98764E-06 1372 0.196E-03
2781 T= 1554. E= -.14736370E+04 F= -.16172818E+04 E0= -.16172823E+04 EK= 0.57632E+02 SP= 0.86E+02 SK= 0.87E-01
Information: wavefunction orthogonal band 1207 0.8933
Information: wavefunction orthogonal band 1208 0.8899
Information: wavefunction orthogonal band 1209 0.8882
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161665763780E+04 0.62414E+00 -0.16004E+00 2421 0.883E-01 0.570E-01
RMM: 2 -0.161685147644E+04 -0.19384E+00 -0.48402E-01 2947 0.345E-01 0.223E+00
RMM: 3 -0.161673733516E+04 0.11414E+00 -0.62338E-02 2648 0.141E-01 0.124E+00
RMM: 4 -0.161686157666E+04 -0.12424E+00 -0.36785E-02 2584 0.100E-01 0.173E+00
RMM: 5 -0.161684524751E+04 0.16329E-01 -0.19030E-02 2511 0.732E-02 0.212E+00
RMM: 6 -0.161670953201E+04 0.13572E+00 -0.97211E-03 2505 0.574E-02 0.377E-01
RMM: 7 -0.161671506776E+04 -0.55357E-02 -0.53944E-03 2516 0.418E-02 0.555E-01
RMM: 8 -0.161671492427E+04 0.14349E-03 -0.39352E-03 2582 0.322E-02 0.406E-01
RMM: 9 -0.161671084957E+04 0.40747E-02 -0.31830E-03 2615 0.282E-02 0.300E-01
RMM: 10 -0.161670751628E+04 0.33333E-02 -0.17584E-03 2537 0.242E-02 0.183E-01
RMM: 11 -0.161670699317E+04 0.52310E-03 -0.68454E-04 2442 0.172E-02 0.111E-01
RMM: 12 -0.161670678684E+04 0.20634E-03 -0.23257E-04 2380 0.101E-02 0.596E-02
RMM: 13 -0.161670674531E+04 0.41523E-04 -0.72883E-05 2150 0.555E-03 0.378E-02
RMM: 14 -0.161670672119E+04 0.24127E-04 -0.31570E-05 1657 0.324E-03 0.231E-02
RMM: 15 -0.161670671611E+04 0.50792E-05 -0.11691E-05 1376 0.210E-03
2782 T= 1525. E= -.14736046E+04 F= -.16167067E+04 E0= -.16167054E+04 EK= 0.56562E+02 SP= 0.86E+02 SK= 0.10E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161656439991E+04 0.14232E+00 -0.14436E+00 2421 0.835E-01 0.566E-01
RMM: 2 -0.161674882761E+04 -0.18443E+00 -0.44427E-01 2941 0.327E-01 0.231E+00
RMM: 3 -0.161665035228E+04 0.98475E-01 -0.60319E-02 2616 0.139E-01 0.132E+00
RMM: 4 -0.161708597553E+04 -0.43562E+00 -0.48104E-02 2632 0.102E-01 0.302E+00
RMM: 5 -0.161665604529E+04 0.42993E+00 -0.25557E-02 2515 0.857E-02 0.129E+00
RMM: 6 -0.161661479742E+04 0.41248E-01 -0.11779E-02 2523 0.604E-02 0.543E-01
RMM: 7 -0.161661297607E+04 0.18214E-02 -0.57761E-03 2550 0.408E-02 0.359E-01
RMM: 8 -0.161661176034E+04 0.12157E-02 -0.23853E-03 2501 0.280E-02 0.258E-01
RMM: 9 -0.161661667103E+04 -0.49107E-02 -0.22598E-03 2603 0.234E-02 0.359E-01
RMM: 10 -0.161661022495E+04 0.64461E-02 -0.16436E-03 2589 0.222E-02 0.213E-01
RMM: 11 -0.161660983528E+04 0.38966E-03 -0.80525E-04 2493 0.173E-02 0.144E-01
RMM: 12 -0.161660943979E+04 0.39549E-03 -0.29678E-04 2376 0.115E-02 0.686E-02
RMM: 13 -0.161660934715E+04 0.92639E-04 -0.88859E-05 2254 0.636E-03 0.283E-02
RMM: 14 -0.161660933794E+04 0.92115E-05 -0.27862E-05 1630 0.331E-03
2783 T= 1507. E= -.14736055E+04 F= -.16166093E+04 E0= -.16166049E+04 EK= 0.55921E+02 SP= 0.87E+02 SK= 0.11E+00
Information: wavefunction orthogonal band 1203 0.8886
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161693341744E+04 -0.32407E+00 -0.13619E+00 2423 0.813E-01 0.582E-01
RMM: 2 -0.161697968173E+04 -0.46264E-01 -0.39926E-01 2959 0.315E-01 0.642E-01
RMM: 3 -0.161751559741E+04 -0.53592E+00 -0.68335E-02 2594 0.143E-01 0.450E+00
RMM: 4 -0.161701624966E+04 0.49935E+00 -0.33331E-02 2480 0.108E-01 0.136E+00
RMM: 5 -0.161703264283E+04 -0.16393E-01 -0.13410E-02 2512 0.711E-02 0.134E+00
RMM: 6 -0.161699668892E+04 0.35954E-01 -0.84145E-03 2585 0.458E-02 0.619E-01
RMM: 7 -0.161697731905E+04 0.19370E-01 -0.42740E-03 2503 0.373E-02 0.339E-01
RMM: 8 -0.161698067487E+04 -0.33558E-02 -0.25944E-03 2551 0.278E-02 0.385E-01
RMM: 9 -0.161697676352E+04 0.39114E-02 -0.15030E-03 2534 0.204E-02 0.270E-01
RMM: 10 -0.161697486285E+04 0.19007E-02 -0.10228E-03 2530 0.193E-02 0.179E-01
RMM: 11 -0.161697509116E+04 -0.22831E-03 -0.76914E-04 2553 0.167E-02 0.176E-01
RMM: 12 -0.161697451828E+04 0.57288E-03 -0.36446E-04 2463 0.123E-02 0.685E-02
RMM: 13 -0.161697443814E+04 0.80133E-04 -0.10367E-04 2279 0.669E-03 0.381E-02
RMM: 14 -0.161697441858E+04 0.19564E-04 -0.37483E-05 1704 0.364E-03 0.224E-02
RMM: 15 -0.161697440801E+04 0.10569E-04 -0.12294E-05 1382 0.214E-03 0.151E-02
RMM: 16 -0.161697440490E+04 0.31127E-05 -0.53190E-06 1342 0.143E-03
2784 T= 1502. E= -.14736215E+04 F= -.16169744E+04 E0= -.16169660E+04 EK= 0.55725E+02 SP= 0.88E+02 SK= 0.11E+00
Information: wavefunction orthogonal band 1207 0.8660
Information: wavefunction orthogonal band 1210 0.8883
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161757219044E+04 -0.59778E+00 -0.13891E+00 2420 0.827E-01 0.627E-01
RMM: 2 -0.161766816733E+04 -0.95977E-01 -0.38832E-01 2928 0.317E-01 0.141E+00
RMM: 3 -0.161777606044E+04 -0.10789E+00 -0.58907E-02 2621 0.134E-01 0.258E+00
RMM: 4 -0.161789566677E+04 -0.11961E+00 -0.45132E-02 2496 0.115E-01 0.309E+00
RMM: 5 -0.161773638858E+04 0.15928E+00 -0.24961E-02 2513 0.883E-02 0.165E+00
RMM: 6 -0.161761829774E+04 0.11809E+00 -0.10814E-02 2485 0.626E-02 0.487E-01
RMM: 7 -0.161761611770E+04 0.21800E-02 -0.59450E-03 2542 0.428E-02 0.351E-01
RMM: 8 -0.161762622325E+04 -0.10106E-01 -0.40108E-03 2554 0.323E-02 0.574E-01
RMM: 9 -0.161761424231E+04 0.11981E-01 -0.25346E-03 2561 0.269E-02 0.259E-01
RMM: 10 -0.161761291669E+04 0.13256E-02 -0.11563E-03 2479 0.215E-02 0.190E-01
RMM: 11 -0.161761260972E+04 0.30697E-03 -0.58331E-04 2454 0.162E-02 0.133E-01
RMM: 12 -0.161761239868E+04 0.21104E-03 -0.24200E-04 2344 0.105E-02 0.724E-02
RMM: 13 -0.161761234226E+04 0.56418E-04 -0.87193E-05 2250 0.604E-03 0.403E-02
RMM: 14 -0.161761230980E+04 0.32459E-04 -0.34961E-05 1689 0.350E-03 0.216E-02
RMM: 15 -0.161761230002E+04 0.97870E-05 -0.13879E-05 1392 0.223E-03
2785 T= 1504. E= -.14736338E+04 F= -.16176123E+04 E0= -.16176003E+04 EK= 0.55803E+02 SP= 0.88E+02 SK= 0.11E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161833282264E+04 -0.72051E+00 -0.13805E+00 2421 0.834E-01 0.602E-01
RMM: 2 -0.161837911939E+04 -0.46297E-01 -0.37079E-01 2929 0.316E-01 0.606E-01
RMM: 3 -0.161894771441E+04 -0.56860E+00 -0.73920E-02 2589 0.147E-01 0.449E+00
RMM: 4 -0.161865341687E+04 0.29430E+00 -0.45858E-02 2517 0.116E-01 0.224E+00
RMM: 5 -0.161846234003E+04 0.19108E+00 -0.20433E-02 2504 0.822E-02 0.202E+00
RMM: 6 -0.161837623311E+04 0.86107E-01 -0.12620E-02 2519 0.635E-02 0.523E-01
RMM: 7 -0.161837632784E+04 -0.94720E-04 -0.69580E-03 2575 0.449E-02 0.372E-01
RMM: 8 -0.161838170137E+04 -0.53735E-02 -0.36804E-03 2528 0.324E-02 0.470E-01
RMM: 9 -0.161837294904E+04 0.87523E-02 -0.18088E-03 2491 0.239E-02 0.256E-01
RMM: 10 -0.161837183250E+04 0.11165E-02 -0.11074E-03 2505 0.203E-02 0.197E-01
RMM: 11 -0.161837181576E+04 0.16739E-04 -0.75702E-04 2515 0.175E-02 0.165E-01
RMM: 12 -0.161837147782E+04 0.33793E-03 -0.35748E-04 2441 0.125E-02 0.859E-02
RMM: 13 -0.161837139063E+04 0.87196E-04 -0.12869E-04 2299 0.764E-03 0.382E-02
RMM: 14 -0.161837138299E+04 0.76362E-05 -0.43975E-05 1753 0.406E-03
2786 T= 1510. E= -.14736415E+04 F= -.16183714E+04 E0= -.16183578E+04 EK= 0.56002E+02 SP= 0.89E+02 SK= 0.11E+00
Information: wavefunction orthogonal band 1204 0.8987
Information: wavefunction orthogonal band 1207 0.8984
Information: wavefunction orthogonal band 1208 0.8816
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161911760580E+04 -0.74622E+00 -0.12935E+00 2420 0.819E-01 0.608E-01
RMM: 2 -0.161918306080E+04 -0.65455E-01 -0.33996E-01 2913 0.306E-01 0.893E-01
RMM: 3 -0.161945044243E+04 -0.26738E+00 -0.60017E-02 2614 0.134E-01 0.334E+00
RMM: 4 -0.161945774692E+04 -0.73045E-02 -0.49744E-02 2529 0.116E-01 0.253E+00
RMM: 5 -0.161933131767E+04 0.12643E+00 -0.29148E-02 2531 0.907E-02 0.236E+00
RMM: 6 -0.161915777683E+04 0.17354E+00 -0.16382E-02 2525 0.730E-02 0.548E-01
RMM: 7 -0.161915820913E+04 -0.43230E-03 -0.72070E-03 2546 0.471E-02 0.417E-01
RMM: 8 -0.161916220143E+04 -0.39923E-02 -0.37108E-03 2516 0.315E-02 0.544E-01
RMM: 9 -0.161915335227E+04 0.88492E-02 -0.20446E-03 2493 0.267E-02 0.244E-01
RMM: 10 -0.161915254323E+04 0.80903E-03 -0.10384E-03 2468 0.206E-02 0.168E-01
RMM: 11 -0.161915273723E+04 -0.19399E-03 -0.75989E-04 2519 0.169E-02 0.156E-01
RMM: 12 -0.161915238374E+04 0.35349E-03 -0.38187E-04 2473 0.125E-02 0.857E-02
RMM: 13 -0.161915226055E+04 0.12318E-03 -0.14462E-04 2312 0.777E-03 0.488E-02
RMM: 14 -0.161915221529E+04 0.45260E-04 -0.50651E-05 1847 0.438E-03 0.270E-02
RMM: 15 -0.161915220763E+04 0.76615E-05 -0.19746E-05 1503 0.269E-03
2787 T= 1515. E= -.14736558E+04 F= -.16191522E+04 E0= -.16191399E+04 EK= 0.56206E+02 SP= 0.89E+02 SK= 0.12E+00
Information: wavefunction orthogonal band 1210 0.8801
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161980940763E+04 -0.65719E+00 -0.12702E+00 2420 0.811E-01 0.592E-01
RMM: 2 -0.161985305448E+04 -0.43647E-01 -0.33876E-01 2914 0.302E-01 0.763E-01
RMM: 3 -0.162033781986E+04 -0.48477E+00 -0.66048E-02 2589 0.141E-01 0.432E+00
RMM: 4 -0.161988279803E+04 0.45502E+00 -0.33832E-02 2491 0.107E-01 0.964E-01
RMM: 5 -0.161999833482E+04 -0.11554E+00 -0.18913E-02 2587 0.718E-02 0.194E+00
RMM: 6 -0.161986026562E+04 0.13807E+00 -0.98013E-03 2497 0.546E-02 0.874E-01
RMM: 7 -0.161984554643E+04 0.14719E-01 -0.47749E-03 2501 0.412E-02 0.319E-01
RMM: 8 -0.161984589656E+04 -0.35013E-03 -0.24842E-03 2519 0.289E-02 0.294E-01
RMM: 9 -0.161984628842E+04 -0.39186E-03 -0.14739E-03 2518 0.225E-02 0.256E-01
RMM: 10 -0.161984872578E+04 -0.24374E-02 -0.15468E-03 2625 0.197E-02 0.300E-01
RMM: 11 -0.161984495247E+04 0.37733E-02 -0.12748E-03 2643 0.189E-02 0.164E-01
RMM: 12 -0.161984435329E+04 0.59918E-03 -0.48857E-04 2492 0.132E-02 0.109E-01
RMM: 13 -0.161984411277E+04 0.24053E-03 -0.16892E-04 2313 0.853E-03 0.445E-02
RMM: 14 -0.161984408869E+04 0.24079E-04 -0.49759E-05 1868 0.449E-03 0.299E-02
RMM: 15 -0.161984407415E+04 0.14544E-04 -0.19622E-05 1521 0.265E-03 0.193E-02
RMM: 16 -0.161984407272E+04 0.14220E-05 -0.85134E-06 1371 0.178E-03
2788 T= 1518. E= -.14736709E+04 F= -.16198441E+04 E0= -.16198346E+04 EK= 0.56304E+02 SP= 0.90E+02 SK= 0.12E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162028164087E+04 -0.43757E+00 -0.12688E+00 2420 0.820E-01 0.597E-01
RMM: 2 -0.162040803679E+04 -0.12640E+00 -0.33172E-01 2907 0.302E-01 0.178E+00
RMM: 3 -0.162040664501E+04 0.13918E-02 -0.53817E-02 2602 0.130E-01 0.196E+00
RMM: 4 -0.162110583150E+04 -0.69919E+00 -0.58645E-02 2552 0.118E-01 0.466E+00
RMM: 5 -0.162034793404E+04 0.75790E+00 -0.29790E-02 2504 0.100E-01 0.116E+00
RMM: 6 -0.162032268615E+04 0.25248E-01 -0.12504E-02 2508 0.667E-02 0.555E-01
RMM: 7 -0.162031850832E+04 0.41778E-02 -0.46317E-03 2500 0.392E-02 0.367E-01
RMM: 8 -0.162031928476E+04 -0.77644E-03 -0.30373E-03 2548 0.301E-02 0.374E-01
RMM: 9 -0.162032073293E+04 -0.14482E-02 -0.22859E-03 2579 0.245E-02 0.337E-01
RMM: 10 -0.162031649321E+04 0.42397E-02 -0.14756E-03 2557 0.216E-02 0.187E-01
RMM: 11 -0.162031610918E+04 0.38403E-03 -0.72018E-04 2484 0.167E-02 0.174E-01
RMM: 12 -0.162031549219E+04 0.61699E-03 -0.33995E-04 2457 0.117E-02 0.836E-02
RMM: 13 -0.162031534657E+04 0.14562E-03 -0.10435E-04 2287 0.710E-03 0.383E-02
RMM: 14 -0.162031533181E+04 0.14757E-04 -0.36366E-05 1705 0.384E-03 0.251E-02
RMM: 15 -0.162031533004E+04 0.17678E-05 -0.16853E-05 1437 0.249E-03
2789 T= 1514. E= -.14736802E+04 F= -.16203153E+04 E0= -.16203093E+04 EK= 0.56172E+02 SP= 0.90E+02 SK= 0.13E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162044361058E+04 -0.12828E+00 -0.12803E+00 2420 0.829E-01 0.587E-01
RMM: 2 -0.162050926929E+04 -0.65659E-01 -0.33077E-01 2922 0.301E-01 0.894E-01
RMM: 3 -0.162075411625E+04 -0.24485E+00 -0.58425E-02 2594 0.133E-01 0.302E+00
RMM: 4 -0.162093443692E+04 -0.18032E+00 -0.50051E-02 2560 0.114E-01 0.348E+00
RMM: 5 -0.162057832894E+04 0.35611E+00 -0.24492E-02 2487 0.882E-02 0.192E+00
RMM: 6 -0.162048153368E+04 0.96795E-01 -0.13536E-02 2519 0.673E-02 0.552E-01
RMM: 7 -0.162048127995E+04 0.25373E-03 -0.61302E-03 2541 0.436E-02 0.410E-01
RMM: 8 -0.162048369485E+04 -0.24149E-02 -0.25957E-03 2488 0.286E-02 0.414E-01
RMM: 9 -0.162048084499E+04 0.28499E-02 -0.19757E-03 2536 0.239E-02 0.304E-01
RMM: 10 -0.162047813103E+04 0.27140E-02 -0.13164E-03 2522 0.214E-02 0.205E-01
RMM: 11 -0.162047804629E+04 0.84743E-04 -0.82437E-04 2494 0.181E-02 0.149E-01
RMM: 12 -0.162047764487E+04 0.40142E-03 -0.43675E-04 2480 0.130E-02 0.107E-01
RMM: 13 -0.162047738935E+04 0.25553E-03 -0.15392E-04 2318 0.834E-03 0.540E-02
RMM: 14 -0.162047735178E+04 0.37572E-04 -0.55677E-05 1983 0.464E-03 0.324E-02
RMM: 15 -0.162047733757E+04 0.14204E-04 -0.25888E-05 1592 0.310E-03 0.264E-02
RMM: 16 -0.162047733254E+04 0.50362E-05 -0.11948E-05 1387 0.224E-03
2790 T= 1502. E= -.14736747E+04 F= -.16204773E+04 E0= -.16204762E+04 EK= 0.55734E+02 SP= 0.91E+02 SK= 0.13E+00
Information: wavefunction orthogonal band 1204 0.8912
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162035623634E+04 0.12110E+00 -0.13283E+00 2420 0.836E-01 0.649E-01
RMM: 2 -0.162064996279E+04 -0.29373E+00 -0.37100E-01 2903 0.313E-01 0.318E+00
RMM: 3 -0.162043923711E+04 0.21073E+00 -0.61328E-02 2551 0.141E-01 0.140E+00
RMM: 4 -0.162093168117E+04 -0.49244E+00 -0.50340E-02 2518 0.117E-01 0.408E+00
RMM: 5 -0.162040756183E+04 0.52412E+00 -0.23821E-02 2499 0.892E-02 0.633E-01
RMM: 6 -0.162040908961E+04 -0.15278E-02 -0.99932E-03 2561 0.561E-02 0.531E-01
RMM: 7 -0.162039597624E+04 0.13113E-01 -0.44050E-03 2477 0.373E-02 0.420E-01
RMM: 8 -0.162039409627E+04 0.18800E-02 -0.18335E-03 2427 0.279E-02 0.241E-01
RMM: 9 -0.162039586030E+04 -0.17640E-02 -0.16355E-03 2556 0.223E-02 0.316E-01
RMM: 10 -0.162039616530E+04 -0.30499E-03 -0.15655E-03 2645 0.200E-02 0.279E-01
RMM: 11 -0.162039347180E+04 0.26935E-02 -0.87975E-04 2561 0.171E-02 0.139E-01
RMM: 12 -0.162039310683E+04 0.36498E-03 -0.29417E-04 2380 0.110E-02 0.675E-02
RMM: 13 -0.162039306410E+04 0.42728E-04 -0.10135E-04 2270 0.648E-03 0.476E-02
RMM: 14 -0.162039302016E+04 0.43936E-04 -0.34786E-05 1701 0.376E-03 0.274E-02
RMM: 15 -0.162039301683E+04 0.33324E-05 -0.17240E-05 1456 0.244E-03
2791 T= 1484. E= -.14736588E+04 F= -.16203930E+04 E0= -.16203976E+04 EK= 0.55065E+02 SP= 0.92E+02 SK= 0.13E+00
Information: wavefunction orthogonal band 1210 0.8831
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162021065742E+04 0.18236E+00 -0.13576E+00 2424 0.841E-01 0.642E-01
RMM: 2 -0.162057427354E+04 -0.36362E+00 -0.38188E-01 2906 0.316E-01 0.349E+00
RMM: 3 -0.162027859854E+04 0.29567E+00 -0.62794E-02 2546 0.143E-01 0.119E+00
RMM: 4 -0.162117223530E+04 -0.89364E+00 -0.72015E-02 2546 0.131E-01 0.503E+00
RMM: 5 -0.162025881518E+04 0.91342E+00 -0.35966E-02 2515 0.107E-01 0.683E-01
RMM: 6 -0.162026071568E+04 -0.19005E-02 -0.12325E-02 2542 0.655E-02 0.578E-01
RMM: 7 -0.162025658404E+04 0.41316E-02 -0.64534E-03 2560 0.411E-02 0.445E-01
RMM: 8 -0.162025070854E+04 0.58755E-02 -0.27434E-03 2467 0.302E-02 0.295E-01
RMM: 9 -0.162025400180E+04 -0.32933E-02 -0.19917E-03 2557 0.230E-02 0.347E-01
RMM: 10 -0.162024878515E+04 0.52167E-02 -0.14830E-03 2555 0.212E-02 0.181E-01
RMM: 11 -0.162024842249E+04 0.36266E-03 -0.63384E-04 2462 0.162E-02 0.133E-01
RMM: 12 -0.162024818475E+04 0.23774E-03 -0.23981E-04 2324 0.103E-02 0.747E-02
RMM: 13 -0.162024810748E+04 0.77268E-04 -0.92450E-05 2240 0.625E-03 0.460E-02
RMM: 14 -0.162024807557E+04 0.31914E-04 -0.33882E-05 1687 0.366E-03 0.244E-02
RMM: 15 -0.162024806706E+04 0.85030E-05 -0.14486E-05 1403 0.231E-03
2792 T= 1465. E= -.14736377E+04 F= -.16202481E+04 E0= -.16202588E+04 EK= 0.54362E+02 SP= 0.92E+02 SK= 0.12E+00
Information: wavefunction orthogonal band 1202 0.8959
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162021465210E+04 0.33423E-01 -0.13139E+00 2421 0.837E-01 0.589E-01
RMM: 2 -0.162034272890E+04 -0.12808E+00 -0.34885E-01 2925 0.306E-01 0.191E+00
RMM: 3 -0.162032813345E+04 0.14595E-01 -0.51891E-02 2596 0.129E-01 0.176E+00
RMM: 4 -0.162087313870E+04 -0.54501E+00 -0.52287E-02 2555 0.112E-01 0.417E+00
RMM: 5 -0.162027062410E+04 0.60251E+00 -0.27945E-02 2523 0.934E-02 0.828E-01
RMM: 6 -0.162026688804E+04 0.37361E-02 -0.11833E-02 2521 0.622E-02 0.637E-01
RMM: 7 -0.162025197095E+04 0.14917E-01 -0.48284E-03 2482 0.402E-02 0.376E-01
RMM: 8 -0.162025123457E+04 0.73638E-03 -0.26342E-03 2489 0.310E-02 0.296E-01
RMM: 9 -0.162025711696E+04 -0.58824E-02 -0.23451E-03 2576 0.263E-02 0.362E-01
RMM: 10 -0.162025082561E+04 0.62913E-02 -0.14068E-03 2562 0.190E-02 0.230E-01
RMM: 11 -0.162025022847E+04 0.59713E-03 -0.87740E-04 2533 0.178E-02 0.176E-01
RMM: 12 -0.162024964288E+04 0.58559E-03 -0.36417E-04 2419 0.124E-02 0.654E-02
RMM: 13 -0.162024958169E+04 0.61195E-04 -0.11001E-04 2285 0.693E-03 0.400E-02
RMM: 14 -0.162024956527E+04 0.16414E-04 -0.39258E-05 1715 0.377E-03 0.263E-02
RMM: 15 -0.162024955512E+04 0.10152E-04 -0.16568E-05 1452 0.231E-03 0.178E-02
RMM: 16 -0.162024954712E+04 0.79953E-05 -0.75516E-06 1370 0.164E-03
2793 T= 1451. E= -.14736345E+04 F= -.16202495E+04 E0= -.16202651E+04 EK= 0.53825E+02 SP= 0.93E+02 SK= 0.10E+00
Information: wavefunction orthogonal band 1205 0.8917
Information: wavefunction orthogonal band 1207 0.8861
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162039213909E+04 -0.14258E+00 -0.12101E+00 2420 0.803E-01 0.540E-01
RMM: 2 -0.162042251569E+04 -0.30377E-01 -0.31255E-01 2921 0.292E-01 0.397E-01
RMM: 3 -0.162112018628E+04 -0.69767E+00 -0.73213E-02 2564 0.147E-01 0.521E+00
RMM: 4 -0.162047969340E+04 0.64049E+00 -0.30942E-02 2458 0.105E-01 0.130E+00
RMM: 5 -0.162047626488E+04 0.34285E-02 -0.14454E-02 2563 0.683E-02 0.130E+00
RMM: 6 -0.162043889128E+04 0.37374E-01 -0.85198E-03 2547 0.480E-02 0.524E-01
RMM: 7 -0.162042911623E+04 0.97751E-02 -0.43571E-03 2514 0.357E-02 0.416E-01
RMM: 8 -0.162042542025E+04 0.36960E-02 -0.21677E-03 2481 0.285E-02 0.268E-01
RMM: 9 -0.162042888504E+04 -0.34648E-02 -0.14789E-03 2532 0.216E-02 0.319E-01
RMM: 10 -0.162042610966E+04 0.27754E-02 -0.15684E-03 2629 0.196E-02 0.224E-01
RMM: 11 -0.162042439033E+04 0.17193E-02 -0.81989E-04 2528 0.175E-02 0.149E-01
RMM: 12 -0.162042417504E+04 0.21529E-03 -0.34688E-04 2436 0.120E-02 0.104E-01
RMM: 13 -0.162042397475E+04 0.20029E-03 -0.12312E-04 2290 0.731E-03 0.384E-02
RMM: 14 -0.162042395847E+04 0.16276E-04 -0.34618E-05 1686 0.388E-03 0.201E-02
RMM: 15 -0.162042395559E+04 0.28801E-05 -0.13315E-05 1390 0.222E-03
2794 T= 1442. E= -.14736455E+04 F= -.16204240E+04 E0= -.16204411E+04 EK= 0.53494E+02 SP= 0.93E+02 SK= 0.86E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162058533867E+04 -0.16138E+00 -0.11854E+00 2423 0.784E-01 0.556E-01
RMM: 2 -0.162062927750E+04 -0.43939E-01 -0.31348E-01 2917 0.291E-01 0.723E-01
RMM: 3 -0.162096470088E+04 -0.33542E+00 -0.56444E-02 2613 0.129E-01 0.362E+00
RMM: 4 -0.162082507300E+04 0.13963E+00 -0.32318E-02 2499 0.996E-02 0.223E+00
RMM: 5 -0.162066732939E+04 0.15774E+00 -0.16621E-02 2503 0.728E-02 0.125E+00
RMM: 6 -0.162062840374E+04 0.38926E-01 -0.98028E-03 2534 0.550E-02 0.548E-01
RMM: 7 -0.162062002562E+04 0.83781E-02 -0.41950E-03 2472 0.382E-02 0.326E-01
RMM: 8 -0.162062321402E+04 -0.31884E-02 -0.24365E-03 2512 0.284E-02 0.377E-01
RMM: 9 -0.162062127219E+04 0.19418E-02 -0.18522E-03 2571 0.223E-02 0.307E-01
RMM: 10 -0.162061839432E+04 0.28779E-02 -0.12228E-03 2553 0.194E-02 0.192E-01
RMM: 11 -0.162061799186E+04 0.40246E-03 -0.67334E-04 2503 0.162E-02 0.149E-01
RMM: 12 -0.162061765831E+04 0.33355E-03 -0.31963E-04 2412 0.116E-02 0.859E-02
RMM: 13 -0.162061752094E+04 0.13737E-03 -0.10140E-04 2290 0.680E-03 0.295E-02
RMM: 14 -0.162061751314E+04 0.77909E-05 -0.31160E-05 1641 0.338E-03
2795 T= 1435. E= -.14736637E+04 F= -.16206175E+04 E0= -.16206346E+04 EK= 0.53229E+02 SP= 0.94E+02 SK= 0.67E-01
Information: wavefunction orthogonal band 1210 0.8894
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162062076411E+04 -0.32432E-02 -0.12861E+00 2422 0.824E-01 0.586E-01
RMM: 2 -0.162068977592E+04 -0.69012E-01 -0.32475E-01 2895 0.302E-01 0.117E+00
RMM: 3 -0.162082776579E+04 -0.13799E+00 -0.53297E-02 2637 0.127E-01 0.265E+00
RMM: 4 -0.162072824009E+04 0.99526E-01 -0.30456E-02 2503 0.987E-02 0.141E+00
RMM: 5 -0.162066028549E+04 0.67955E-01 -0.11060E-02 2464 0.657E-02 0.476E-01
RMM: 6 -0.162070516386E+04 -0.44878E-01 -0.70189E-03 2527 0.427E-02 0.117E+00
RMM: 7 -0.162065576374E+04 0.49400E-01 -0.32664E-03 2493 0.311E-02 0.366E-01
RMM: 8 -0.162066476579E+04 -0.90021E-02 -0.36616E-03 2658 0.303E-02 0.493E-01
RMM: 9 -0.162065697067E+04 0.77951E-02 -0.28389E-03 2651 0.266E-02 0.275E-01
RMM: 10 -0.162065517016E+04 0.18005E-02 -0.13617E-03 2537 0.215E-02 0.191E-01
RMM: 11 -0.162065456239E+04 0.60777E-03 -0.63914E-04 2482 0.160E-02 0.119E-01
RMM: 12 -0.162065433891E+04 0.22348E-03 -0.23544E-04 2364 0.101E-02 0.756E-02
RMM: 13 -0.162065423245E+04 0.10646E-03 -0.76918E-05 2227 0.584E-03 0.324E-02
RMM: 14 -0.162065421726E+04 0.15191E-04 -0.24863E-05 1589 0.323E-03 0.188E-02
RMM: 15 -0.162065421378E+04 0.34825E-05 -0.10183E-05 1374 0.202E-03
2796 T= 1426. E= -.14736605E+04 F= -.16206542E+04 E0= -.16206721E+04 EK= 0.52887E+02 SP= 0.94E+02 SK= 0.49E-01
Information: wavefunction orthogonal band 1209 0.8980
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162055114144E+04 0.10308E+00 -0.13722E+00 2423 0.851E-01 0.618E-01
RMM: 2 -0.162062469562E+04 -0.73554E-01 -0.34141E-01 2887 0.311E-01 0.112E+00
RMM: 3 -0.162078462214E+04 -0.15993E+00 -0.58124E-02 2634 0.132E-01 0.276E+00
RMM: 4 -0.162123446786E+04 -0.44985E+00 -0.52771E-02 2521 0.118E-01 0.434E+00
RMM: 5 -0.162063201296E+04 0.60245E+00 -0.30293E-02 2514 0.981E-02 0.123E+00
RMM: 6 -0.162059137842E+04 0.40635E-01 -0.10640E-02 2498 0.632E-02 0.430E-01
RMM: 7 -0.162059179571E+04 -0.41729E-03 -0.46749E-03 2514 0.392E-02 0.438E-01
RMM: 8 -0.162059477949E+04 -0.29838E-02 -0.35974E-03 2561 0.308E-02 0.394E-01
RMM: 9 -0.162058964431E+04 0.51352E-02 -0.23811E-03 2570 0.248E-02 0.281E-01
RMM: 10 -0.162058743435E+04 0.22100E-02 -0.13980E-03 2531 0.217E-02 0.187E-01
RMM: 11 -0.162058687245E+04 0.56190E-03 -0.68552E-04 2458 0.172E-02 0.139E-01
RMM: 12 -0.162058666918E+04 0.20327E-03 -0.26848E-04 2360 0.113E-02 0.735E-02
RMM: 13 -0.162058661617E+04 0.53011E-04 -0.84893E-05 2230 0.620E-03 0.374E-02
RMM: 14 -0.162058659968E+04 0.16495E-04 -0.30398E-05 1642 0.351E-03 0.175E-02
RMM: 15 -0.162058659852E+04 0.11584E-05 -0.11389E-05 1378 0.212E-03
2797 T= 1416. E= -.14736511E+04 F= -.16205866E+04 E0= -.16206047E+04 EK= 0.52515E+02 SP= 0.94E+02 SK= 0.31E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162051113168E+04 0.75468E-01 -0.13614E+00 2421 0.839E-01 0.577E-01
RMM: 2 -0.162062479251E+04 -0.11366E+00 -0.35490E-01 2902 0.312E-01 0.164E+00
RMM: 3 -0.162065766689E+04 -0.32874E-01 -0.56056E-02 2650 0.131E-01 0.216E+00
RMM: 4 -0.162068104627E+04 -0.23379E-01 -0.42327E-02 2569 0.106E-01 0.183E+00
RMM: 5 -0.162066397274E+04 0.17074E-01 -0.18851E-02 2490 0.769E-02 0.181E+00
RMM: 6 -0.162055184496E+04 0.11213E+00 -0.62295E-03 2476 0.464E-02 0.411E-01
RMM: 7 -0.162054969405E+04 0.21509E-02 -0.46419E-03 2576 0.360E-02 0.286E-01
RMM: 8 -0.162054995012E+04 -0.25608E-03 -0.17104E-03 2454 0.256E-02 0.295E-01
RMM: 9 -0.162054922377E+04 0.72635E-03 -0.11790E-03 2495 0.217E-02 0.188E-01
RMM: 10 -0.162055166556E+04 -0.24418E-02 -0.14762E-03 2680 0.196E-02 0.261E-01
RMM: 11 -0.162055067952E+04 0.98604E-03 -0.11483E-03 2656 0.167E-02 0.236E-01
RMM: 12 -0.162054844533E+04 0.22342E-02 -0.42716E-04 2439 0.125E-02 0.611E-02
RMM: 13 -0.162054840797E+04 0.37364E-04 -0.10476E-04 2278 0.674E-03 0.347E-02
RMM: 14 -0.162054839628E+04 0.11690E-04 -0.40490E-05 1720 0.363E-03 0.256E-02
RMM: 15 -0.162054839019E+04 0.60824E-05 -0.14490E-05 1430 0.235E-03
2798 T= 1408. E= -.14736480E+04 F= -.16205484E+04 E0= -.16205646E+04 EK= 0.52240E+02 SP= 0.95E+02 SK= 0.16E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162055246977E+04 -0.40735E-02 -0.13834E+00 2422 0.839E-01 0.589E-01
RMM: 2 -0.162060246347E+04 -0.49994E-01 -0.37342E-01 2919 0.316E-01 0.854E-01
RMM: 3 -0.162101222425E+04 -0.40976E+00 -0.68951E-02 2569 0.146E-01 0.402E+00
RMM: 4 -0.162078830102E+04 0.22392E+00 -0.45572E-02 2578 0.111E-01 0.263E+00
RMM: 5 -0.162075237549E+04 0.35926E-01 -0.26583E-02 2537 0.896E-02 0.185E+00
RMM: 6 -0.162060329772E+04 0.14908E+00 -0.10928E-02 2488 0.603E-02 0.574E-01
RMM: 7 -0.162059324631E+04 0.10051E-01 -0.66640E-03 2563 0.444E-02 0.292E-01
RMM: 8 -0.162059477880E+04 -0.15325E-02 -0.23634E-03 2459 0.291E-02 0.309E-01
RMM: 9 -0.162059596063E+04 -0.11818E-02 -0.17048E-03 2524 0.220E-02 0.323E-01
RMM: 10 -0.162059242469E+04 0.35359E-02 -0.12645E-03 2541 0.199E-02 0.181E-01
RMM: 11 -0.162059209918E+04 0.32551E-03 -0.80324E-04 2518 0.173E-02 0.159E-01
RMM: 12 -0.162059166804E+04 0.43114E-03 -0.41222E-04 2475 0.127E-02 0.862E-02
RMM: 13 -0.162059146476E+04 0.20328E-03 -0.13272E-04 2300 0.770E-03 0.443E-02
RMM: 14 -0.162059144027E+04 0.24486E-04 -0.41180E-05 1756 0.407E-03 0.308E-02
RMM: 15 -0.162059142840E+04 0.11871E-04 -0.15082E-05 1411 0.247E-03 0.203E-02
RMM: 16 -0.162059142579E+04 0.26060E-05 -0.76993E-06 1355 0.168E-03
2799 T= 1405. E= -.14736397E+04 F= -.16205914E+04 E0= -.16206030E+04 EK= 0.52132E+02 SP= 0.95E+02 SK= 0.59E-02
Information: wavefunction orthogonal band 1210 0.8461
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162074059576E+04 -0.14917E+00 -0.14198E+00 2422 0.845E-01 0.629E-01
RMM: 2 -0.162081792535E+04 -0.77330E-01 -0.37976E-01 2921 0.318E-01 0.122E+00
RMM: 3 -0.162097194007E+04 -0.15401E+00 -0.58396E-02 2614 0.135E-01 0.276E+00
RMM: 4 -0.162099725446E+04 -0.25314E-01 -0.40846E-02 2490 0.112E-01 0.287E+00
RMM: 5 -0.162088353493E+04 0.11372E+00 -0.22553E-02 2515 0.839E-02 0.133E+00
RMM: 6 -0.162079042620E+04 0.93109E-01 -0.99808E-03 2503 0.574E-02 0.494E-01
RMM: 7 -0.162078471706E+04 0.57091E-02 -0.55056E-03 2509 0.421E-02 0.426E-01
RMM: 8 -0.162079119051E+04 -0.64734E-02 -0.40820E-03 2575 0.323E-02 0.465E-01
RMM: 9 -0.162078207769E+04 0.91128E-02 -0.26220E-03 2572 0.255E-02 0.260E-01
RMM: 10 -0.162078053250E+04 0.15452E-02 -0.13562E-03 2511 0.221E-02 0.178E-01
RMM: 11 -0.162078064444E+04 -0.11193E-03 -0.81974E-04 2507 0.172E-02 0.178E-01
RMM: 12 -0.162077987527E+04 0.76917E-03 -0.35838E-04 2431 0.123E-02 0.635E-02
RMM: 13 -0.162077979231E+04 0.82966E-04 -0.95529E-05 2279 0.662E-03 0.306E-02
RMM: 14 -0.162077978616E+04 0.61502E-05 -0.33043E-05 1647 0.344E-03
2800 T= 1408. E= -.14736346E+04 F= -.16207798E+04 E0= -.16207858E+04 EK= 0.52247E+02 SP= 0.95E+02 SK= 0.63E-03
Information: wavefunction orthogonal band 1204 0.8701
Information: wavefunction orthogonal band 1206 0.8665
Information: wavefunction orthogonal band 1209 0.8973
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162115858846E+04 -0.37880E+00 -0.12951E+00 2420 0.822E-01 0.580E-01
RMM: 2 -0.162136643037E+04 -0.20784E+00 -0.32751E-01 2882 0.306E-01 0.250E+00
RMM: 3 -0.162122673655E+04 0.13969E+00 -0.53620E-02 2613 0.130E-01 0.134E+00
RMM: 4 -0.162151497561E+04 -0.28824E+00 -0.43351E-02 2556 0.108E-01 0.284E+00
RMM: 5 -0.162126983354E+04 0.24514E+00 -0.24215E-02 2519 0.833E-02 0.144E+00
RMM: 6 -0.162119790086E+04 0.71933E-01 -0.11017E-02 2492 0.619E-02 0.452E-01
RMM: 7 -0.162119524116E+04 0.26597E-02 -0.37892E-03 2497 0.371E-02 0.417E-01
RMM: 8 -0.162120681002E+04 -0.11569E-01 -0.46668E-03 2621 0.329E-02 0.607E-01
RMM: 9 -0.162119230269E+04 0.14507E-01 -0.26904E-03 2560 0.290E-02 0.222E-01
RMM: 10 -0.162119207628E+04 0.22641E-03 -0.12615E-03 2497 0.221E-02 0.182E-01
RMM: 11 -0.162119177275E+04 0.30353E-03 -0.58572E-04 2447 0.159E-02 0.126E-01
RMM: 12 -0.162119151424E+04 0.25851E-03 -0.23185E-04 2333 0.994E-03 0.678E-02
RMM: 13 -0.162119142942E+04 0.84812E-04 -0.74957E-05 2195 0.563E-03 0.309E-02
RMM: 14 -0.162119141646E+04 0.12961E-04 -0.33799E-05 1663 0.324E-03 0.223E-02
RMM: 15 -0.162119140641E+04 0.10050E-04 -0.12389E-05 1383 0.210E-03 0.154E-02
RMM: 16 -0.162119140121E+04 0.52078E-05 -0.58760E-06 1365 0.148E-03
2801 T= 1419. E= -.14736396E+04 F= -.16211914E+04 E0= -.16211933E+04 EK= 0.52654E+02 SP= 0.95E+02 SK= 0.51E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162177537813E+04 -0.58397E+00 -0.12118E+00 2421 0.794E-01 0.570E-01
RMM: 2 -0.162205764251E+04 -0.28226E+00 -0.32060E-01 2883 0.298E-01 0.299E+00
RMM: 3 -0.162183190211E+04 0.22574E+00 -0.53159E-02 2578 0.131E-01 0.119E+00
RMM: 4 -0.162205142177E+04 -0.21952E+00 -0.41033E-02 2611 0.101E-01 0.228E+00
RMM: 5 -0.162190581729E+04 0.14560E+00 -0.22776E-02 2526 0.777E-02 0.160E+00
RMM: 6 -0.162181115625E+04 0.94661E-01 -0.10521E-02 2497 0.591E-02 0.450E-01
RMM: 7 -0.162181077986E+04 0.37639E-03 -0.42871E-03 2531 0.374E-02 0.451E-01
RMM: 8 -0.162181985211E+04 -0.90722E-02 -0.42160E-03 2611 0.315E-02 0.547E-01
RMM: 9 -0.162180754177E+04 0.12310E-01 -0.25662E-03 2566 0.287E-02 0.251E-01
RMM: 10 -0.162180710861E+04 0.43316E-03 -0.12981E-03 2498 0.225E-02 0.148E-01
RMM: 11 -0.162180689068E+04 0.21793E-03 -0.53928E-04 2439 0.153E-02 0.931E-02
RMM: 12 -0.162180680902E+04 0.81656E-04 -0.21709E-04 2353 0.923E-03 0.711E-02
RMM: 13 -0.162180662575E+04 0.18327E-03 -0.68852E-05 2154 0.528E-03 0.301E-02
RMM: 14 -0.162180660992E+04 0.15832E-04 -0.27319E-05 1609 0.321E-03 0.241E-02
RMM: 15 -0.162180660681E+04 0.31100E-05 -0.12070E-05 1382 0.216E-03
2802 T= 1437. E= -.14736613E+04 F= -.16218066E+04 E0= -.16218075E+04 EK= 0.53319E+02 SP= 0.95E+02 SK= 0.39E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162238501263E+04 -0.57840E+00 -0.11587E+00 2422 0.772E-01 0.582E-01
RMM: 2 -0.162258118475E+04 -0.19617E+00 -0.30967E-01 2891 0.292E-01 0.237E+00
RMM: 3 -0.162247376610E+04 0.10742E+00 -0.50049E-02 2584 0.127E-01 0.165E+00
RMM: 4 -0.162259848426E+04 -0.12472E+00 -0.44881E-02 2536 0.109E-01 0.238E+00
RMM: 5 -0.162260793749E+04 -0.94532E-02 -0.27199E-02 2550 0.862E-02 0.194E+00
RMM: 6 -0.162242309451E+04 0.18484E+00 -0.11484E-02 2493 0.617E-02 0.488E-01
RMM: 7 -0.162241884845E+04 0.42461E-02 -0.55134E-03 2561 0.406E-02 0.376E-01
RMM: 8 -0.162242842122E+04 -0.95728E-02 -0.41657E-03 2581 0.312E-02 0.512E-01
RMM: 9 -0.162241612359E+04 0.12298E-01 -0.21323E-03 2517 0.264E-02 0.218E-01
RMM: 10 -0.162241567113E+04 0.45246E-03 -0.10336E-03 2479 0.204E-02 0.150E-01
RMM: 11 -0.162241549442E+04 0.17671E-03 -0.51903E-04 2443 0.151E-02 0.927E-02
RMM: 12 -0.162241540889E+04 0.85525E-04 -0.18427E-04 2321 0.941E-03 0.607E-02
RMM: 13 -0.162241536067E+04 0.48218E-04 -0.71889E-05 2128 0.536E-03 0.358E-02
RMM: 14 -0.162241535084E+04 0.98301E-05 -0.31584E-05 1631 0.326E-03
2803 T= 1456. E= -.14736879E+04 F= -.16224154E+04 E0= -.16224189E+04 EK= 0.54028E+02 SP= 0.95E+02 SK= 0.84E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162265805255E+04 -0.24269E+00 -0.12300E+00 2423 0.790E-01 0.593E-01
RMM: 2 -0.162269282793E+04 -0.34775E-01 -0.31467E-01 2909 0.299E-01 0.443E-01
RMM: 3 -0.162347515644E+04 -0.78233E+00 -0.79969E-02 2572 0.150E-01 0.514E+00
RMM: 4 -0.162281382358E+04 0.66133E+00 -0.41554E-02 2471 0.118E-01 0.234E+00
RMM: 5 -0.162280978726E+04 0.40363E-02 -0.23065E-02 2518 0.891E-02 0.165E+00
RMM: 6 -0.162270608589E+04 0.10370E+00 -0.10495E-02 2518 0.564E-02 0.610E-01
RMM: 7 -0.162269389281E+04 0.12193E-01 -0.60455E-03 2516 0.440E-02 0.369E-01
RMM: 8 -0.162270326507E+04 -0.93723E-02 -0.39024E-03 2547 0.325E-02 0.484E-01
RMM: 9 -0.162269146910E+04 0.11796E-01 -0.19239E-03 2503 0.239E-02 0.217E-01
RMM: 10 -0.162269078517E+04 0.68393E-03 -0.97753E-04 2486 0.191E-02 0.168E-01
RMM: 11 -0.162269096309E+04 -0.17792E-03 -0.80165E-04 2553 0.169E-02 0.185E-01
RMM: 12 -0.162269041062E+04 0.55246E-03 -0.36462E-04 2447 0.127E-02 0.618E-02
RMM: 13 -0.162269037582E+04 0.34807E-04 -0.10992E-04 2273 0.690E-03 0.391E-02
RMM: 14 -0.162269036108E+04 0.14732E-04 -0.40451E-05 1723 0.391E-03 0.228E-02
RMM: 15 -0.162269036102E+04 0.68670E-07 -0.17865E-05 1466 0.246E-03
2804 T= 1468. E= -.14737024E+04 F= -.16226904E+04 E0= -.16226988E+04 EK= 0.54456E+02 SP= 0.95E+02 SK= 0.13E-01
Information: wavefunction orthogonal band 1200 0.8949
Information: wavefunction orthogonal band 1208 0.8894
Information: wavefunction orthogonal band 1210 0.8874
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162237068185E+04 0.31968E+00 -0.12959E+00 2421 0.814E-01 0.604E-01
RMM: 2 -0.162249214732E+04 -0.12147E+00 -0.33798E-01 2897 0.309E-01 0.189E+00
RMM: 3 -0.162249950144E+04 -0.73541E-02 -0.54777E-02 2614 0.132E-01 0.195E+00
RMM: 4 -0.162255047058E+04 -0.50969E-01 -0.39451E-02 2518 0.108E-01 0.249E+00
RMM: 5 -0.162253747342E+04 0.12997E-01 -0.23160E-02 2532 0.843E-02 0.156E+00
RMM: 6 -0.162241948824E+04 0.11799E+00 -0.98140E-03 2503 0.560E-02 0.599E-01
RMM: 7 -0.162240717058E+04 0.12318E-01 -0.43474E-03 2502 0.399E-02 0.287E-01
RMM: 8 -0.162242029867E+04 -0.13128E-01 -0.38708E-03 2578 0.309E-02 0.524E-01
RMM: 9 -0.162240684429E+04 0.13454E-01 -0.22074E-03 2544 0.253E-02 0.231E-01
RMM: 10 -0.162240624063E+04 0.60366E-03 -0.11480E-03 2496 0.211E-02 0.194E-01
RMM: 11 -0.162240598198E+04 0.25866E-03 -0.65170E-04 2477 0.165E-02 0.148E-01
RMM: 12 -0.162240570364E+04 0.27833E-03 -0.26716E-04 2323 0.110E-02 0.604E-02
RMM: 13 -0.162240566818E+04 0.35464E-04 -0.84446E-05 2207 0.600E-03 0.313E-02
RMM: 14 -0.162240565684E+04 0.11340E-04 -0.31678E-05 1644 0.332E-03 0.196E-02
RMM: 15 -0.162240565540E+04 0.14390E-05 -0.13695E-05 1405 0.219E-03
2805 T= 1466. E= -.14736931E+04 F= -.16224057E+04 E0= -.16224189E+04 EK= 0.54377E+02 SP= 0.94E+02 SK= 0.17E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162159839049E+04 0.80727E+00 -0.12790E+00 2420 0.812E-01 0.590E-01
RMM: 2 -0.162169379516E+04 -0.95405E-01 -0.32526E-01 2904 0.306E-01 0.144E+00
RMM: 3 -0.162174312137E+04 -0.49326E-01 -0.51290E-02 2655 0.127E-01 0.217E+00
RMM: 4 -0.162174349590E+04 -0.37453E-03 -0.35947E-02 2531 0.101E-01 0.155E+00
RMM: 5 -0.162173730488E+04 0.61910E-02 -0.17669E-02 2501 0.750E-02 0.167E+00
RMM: 6 -0.162163929344E+04 0.98011E-01 -0.72916E-03 2497 0.487E-02 0.490E-01
RMM: 7 -0.162163352260E+04 0.57708E-02 -0.40363E-03 2539 0.367E-02 0.291E-01
RMM: 8 -0.162163579978E+04 -0.22772E-02 -0.22463E-03 2515 0.269E-02 0.325E-01
RMM: 9 -0.162163759179E+04 -0.17920E-02 -0.21350E-03 2629 0.232E-02 0.386E-01
RMM: 10 -0.162163294232E+04 0.46495E-02 -0.16294E-03 2617 0.221E-02 0.189E-01
RMM: 11 -0.162163235568E+04 0.58665E-03 -0.63906E-04 2464 0.166E-02 0.114E-01
RMM: 12 -0.162163215537E+04 0.20031E-03 -0.22413E-04 2337 0.100E-02 0.770E-02
RMM: 13 -0.162163203504E+04 0.12033E-03 -0.66369E-05 2112 0.545E-03 0.305E-02
RMM: 14 -0.162163202038E+04 0.14657E-04 -0.25145E-05 1582 0.317E-03 0.202E-02
RMM: 15 -0.162163201602E+04 0.43561E-05 -0.11693E-05 1374 0.216E-03
2806 T= 1452. E= -.14736664E+04 F= -.16216320E+04 E0= -.16216493E+04 EK= 0.53856E+02 SP= 0.94E+02 SK= 0.24E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162067675188E+04 0.95527E+00 -0.12993E+00 2421 0.813E-01 0.567E-01
RMM: 2 -0.162071479261E+04 -0.38041E-01 -0.33779E-01 2932 0.305E-01 0.523E-01
RMM: 3 -0.162082802923E+04 -0.11324E+00 -0.65123E-02 2586 0.141E-01 0.203E+00
RMM: 4 -0.162102002965E+04 -0.19200E+00 -0.35215E-02 2484 0.105E-01 0.318E+00
RMM: 5 -0.162073584153E+04 0.28419E+00 -0.14721E-02 2472 0.742E-02 0.944E-01
RMM: 6 -0.162074982772E+04 -0.13986E-01 -0.82360E-03 2614 0.473E-02 0.104E+00
RMM: 7 -0.162071523021E+04 0.34598E-01 -0.54059E-03 2539 0.397E-02 0.328E-01
RMM: 8 -0.162072432580E+04 -0.90956E-02 -0.42896E-03 2597 0.329E-02 0.542E-01
RMM: 9 -0.162071191709E+04 0.12409E-01 -0.21651E-03 2521 0.266E-02 0.208E-01
RMM: 10 -0.162071162395E+04 0.29315E-03 -0.11167E-03 2494 0.211E-02 0.161E-01
RMM: 11 -0.162071153950E+04 0.84447E-04 -0.60177E-04 2457 0.164E-02 0.128E-01
RMM: 12 -0.162071132357E+04 0.21593E-03 -0.26134E-04 2373 0.108E-02 0.670E-02
RMM: 13 -0.162071124048E+04 0.83092E-04 -0.72766E-05 2200 0.584E-03 0.298E-02
RMM: 14 -0.162071123079E+04 0.96865E-05 -0.28197E-05 1609 0.304E-03
2807 T= 1435. E= -.14736399E+04 F= -.16207112E+04 E0= -.16207314E+04 EK= 0.53228E+02 SP= 0.94E+02 SK= 0.34E-01
Information: wavefunction orthogonal band 1208 0.8508
Information: wavefunction orthogonal band 1209 0.8874
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162003250884E+04 0.67873E+00 -0.12767E+00 2423 0.809E-01 0.559E-01
RMM: 2 -0.162009436834E+04 -0.61860E-01 -0.33645E-01 2918 0.301E-01 0.118E+00
RMM: 3 -0.162023155710E+04 -0.13719E+00 -0.52753E-02 2592 0.130E-01 0.246E+00
RMM: 4 -0.162027864980E+04 -0.47093E-01 -0.37785E-02 2530 0.105E-01 0.290E+00
RMM: 5 -0.162015788061E+04 0.12077E+00 -0.21120E-02 2519 0.813E-02 0.125E+00
RMM: 6 -0.162007628930E+04 0.81591E-01 -0.89727E-03 2498 0.556E-02 0.530E-01
RMM: 7 -0.162007018640E+04 0.61029E-02 -0.42688E-03 2505 0.387E-02 0.344E-01
RMM: 8 -0.162008157613E+04 -0.11390E-01 -0.42888E-03 2615 0.321E-02 0.543E-01
RMM: 9 -0.162006752862E+04 0.14048E-01 -0.24531E-03 2573 0.267E-02 0.195E-01
RMM: 10 -0.162006729910E+04 0.22953E-03 -0.11673E-03 2498 0.209E-02 0.142E-01
RMM: 11 -0.162006724167E+04 0.57431E-04 -0.61856E-04 2480 0.158E-02 0.126E-01
RMM: 12 -0.162006681086E+04 0.43081E-03 -0.24377E-04 2385 0.104E-02 0.626E-02
RMM: 13 -0.162006676399E+04 0.46869E-04 -0.69954E-05 2142 0.570E-03 0.320E-02
RMM: 14 -0.162006675035E+04 0.13643E-04 -0.27903E-05 1602 0.302E-03 0.203E-02
RMM: 15 -0.162006675058E+04 -0.23730E-06 -0.10195E-05 1373 0.192E-03
2808 T= 1426. E= -.14736279E+04 F= -.16200668E+04 E0= -.16200886E+04 EK= 0.52916E+02 SP= 0.93E+02 SK= 0.50E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161987768228E+04 0.18907E+00 -0.12169E+00 2420 0.793E-01 0.568E-01
RMM: 2 -0.161998304477E+04 -0.10536E+00 -0.33852E-01 2935 0.295E-01 0.158E+00
RMM: 3 -0.161998995551E+04 -0.69107E-02 -0.47600E-02 2611 0.124E-01 0.180E+00
RMM: 4 -0.162000344496E+04 -0.13489E-01 -0.31400E-02 2557 0.959E-02 0.126E+00
RMM: 5 -0.162002622608E+04 -0.22781E-01 -0.15550E-02 2506 0.679E-02 0.183E+00
RMM: 6 -0.161991527239E+04 0.11095E+00 -0.74829E-03 2497 0.493E-02 0.497E-01
RMM: 7 -0.161991409353E+04 0.11789E-02 -0.34537E-03 2518 0.356E-02 0.333E-01
RMM: 8 -0.161992381750E+04 -0.97240E-02 -0.34354E-03 2615 0.286E-02 0.523E-01
RMM: 9 -0.161991290020E+04 0.10917E-01 -0.21983E-03 2593 0.256E-02 0.210E-01
RMM: 10 -0.161991276020E+04 0.14000E-03 -0.11953E-03 2506 0.212E-02 0.178E-01
RMM: 11 -0.161991223095E+04 0.52925E-03 -0.66028E-04 2499 0.157E-02 0.100E-01
RMM: 12 -0.161991192597E+04 0.30498E-03 -0.23874E-04 2415 0.944E-03 0.551E-02
RMM: 13 -0.161991179893E+04 0.12704E-03 -0.67989E-05 2123 0.537E-03 0.269E-02
RMM: 14 -0.161991178936E+04 0.95732E-05 -0.24482E-05 1597 0.300E-03
2809 T= 1432. E= -.14736375E+04 F= -.16199118E+04 E0= -.16199335E+04 EK= 0.53136E+02 SP= 0.93E+02 SK= 0.69E-01
Information: wavefunction orthogonal band 1201 0.8951
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162008292425E+04 -0.17113E+00 -0.12030E+00 2420 0.795E-01 0.640E-01
RMM: 2 -0.162012732443E+04 -0.44400E-01 -0.32446E-01 2927 0.291E-01 0.728E-01
RMM: 3 -0.162067057042E+04 -0.54325E+00 -0.65241E-02 2568 0.140E-01 0.448E+00
RMM: 4 -0.162018633414E+04 0.48424E+00 -0.31659E-02 2460 0.108E-01 0.113E+00
RMM: 5 -0.162020563617E+04 -0.19302E-01 -0.15369E-02 2537 0.700E-02 0.161E+00
RMM: 6 -0.162012459424E+04 0.81042E-01 -0.84011E-03 2505 0.511E-02 0.619E-01
RMM: 7 -0.162011811728E+04 0.64770E-02 -0.41619E-03 2488 0.395E-02 0.365E-01
RMM: 8 -0.162012258959E+04 -0.44723E-02 -0.27715E-03 2519 0.294E-02 0.390E-01
RMM: 9 -0.162011832240E+04 0.42672E-02 -0.19502E-03 2558 0.229E-02 0.229E-01
RMM: 10 -0.162011715914E+04 0.11633E-02 -0.14305E-03 2579 0.200E-02 0.198E-01
RMM: 11 -0.162011606005E+04 0.10991E-02 -0.75720E-04 2508 0.172E-02 0.110E-01
RMM: 12 -0.162011584466E+04 0.21539E-03 -0.25891E-04 2405 0.111E-02 0.566E-02
RMM: 13 -0.162011581420E+04 0.30467E-04 -0.79645E-05 2177 0.579E-03 0.386E-02
RMM: 14 -0.162011579885E+04 0.15343E-04 -0.29315E-05 1621 0.331E-03 0.245E-02
RMM: 15 -0.162011579115E+04 0.77027E-05 -0.11037E-05 1377 0.211E-03
2810 T= 1449. E= -.14736598E+04 F= -.16201158E+04 E0= -.16201360E+04 EK= 0.53765E+02 SP= 0.93E+02 SK= 0.87E-01
Information: wavefunction orthogonal band 1203 0.8890
Information: wavefunction orthogonal band 1208 0.8917
Information: wavefunction orthogonal band 1210 0.8814
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162036805851E+04 -0.25226E+00 -0.12840E+00 2420 0.829E-01 0.674E-01
RMM: 2 -0.162040572177E+04 -0.37663E-01 -0.31610E-01 2908 0.298E-01 0.703E-01
RMM: 3 -0.162101254278E+04 -0.60682E+00 -0.85189E-02 2524 0.163E-01 0.537E+00
RMM: 4 -0.162071638749E+04 0.29616E+00 -0.55338E-02 2531 0.127E-01 0.271E+00
RMM: 5 -0.162055770794E+04 0.15868E+00 -0.27696E-02 2499 0.997E-02 0.211E+00
RMM: 6 -0.162042712413E+04 0.13058E+00 -0.15354E-02 2525 0.669E-02 0.778E-01
RMM: 7 -0.162040536182E+04 0.21762E-01 -0.75417E-03 2514 0.503E-02 0.415E-01
RMM: 8 -0.162041395055E+04 -0.85887E-02 -0.53020E-03 2550 0.374E-02 0.547E-01
RMM: 9 -0.162040085569E+04 0.13095E-01 -0.24939E-03 2499 0.287E-02 0.229E-01
RMM: 10 -0.162040039089E+04 0.46480E-03 -0.11120E-03 2454 0.211E-02 0.186E-01
RMM: 11 -0.162040027602E+04 0.11487E-03 -0.78768E-04 2507 0.176E-02 0.145E-01
RMM: 12 -0.162039989973E+04 0.37629E-03 -0.35905E-04 2457 0.124E-02 0.822E-02
RMM: 13 -0.162039975096E+04 0.14876E-03 -0.11680E-04 2293 0.724E-03 0.330E-02
RMM: 14 -0.162039973799E+04 0.12969E-04 -0.40996E-05 1702 0.371E-03 0.208E-02
RMM: 15 -0.162039973323E+04 0.47652E-05 -0.15313E-05 1419 0.233E-03
2811 T= 1470. E= -.14736724E+04 F= -.16203997E+04 E0= -.16204175E+04 EK= 0.54535E+02 SP= 0.92E+02 SK= 0.10E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162054827121E+04 -0.14853E+00 -0.13589E+00 2421 0.852E-01 0.692E-01
RMM: 2 -0.162060143565E+04 -0.53164E-01 -0.33226E-01 2906 0.307E-01 0.100E+00
RMM: 3 -0.162105282559E+04 -0.45139E+00 -0.69124E-02 2583 0.145E-01 0.426E+00
RMM: 4 -0.162072640829E+04 0.32642E+00 -0.37514E-02 2519 0.109E-01 0.143E+00
RMM: 5 -0.162063500265E+04 0.91406E-01 -0.13679E-02 2507 0.696E-02 0.151E+00
RMM: 6 -0.162058745413E+04 0.47549E-01 -0.90280E-03 2513 0.529E-02 0.546E-01
RMM: 7 -0.162058769869E+04 -0.24456E-03 -0.55965E-03 2545 0.424E-02 0.412E-01
RMM: 8 -0.162059205016E+04 -0.43515E-02 -0.38559E-03 2561 0.325E-02 0.447E-01
RMM: 9 -0.162058443783E+04 0.76123E-02 -0.20969E-03 2530 0.251E-02 0.262E-01
RMM: 10 -0.162058292630E+04 0.15115E-02 -0.13658E-03 2522 0.222E-02 0.190E-01
RMM: 11 -0.162058250811E+04 0.41818E-03 -0.67415E-04 2469 0.172E-02 0.107E-01
RMM: 12 -0.162058232878E+04 0.17934E-03 -0.23459E-04 2383 0.105E-02 0.667E-02
RMM: 13 -0.162058227166E+04 0.57119E-04 -0.75041E-05 2201 0.562E-03 0.405E-02
RMM: 14 -0.162058224600E+04 0.25663E-04 -0.31424E-05 1645 0.342E-03 0.195E-02
RMM: 15 -0.162058224419E+04 0.18046E-05 -0.12229E-05 1379 0.219E-03
2812 T= 1489. E= -.14736752E+04 F= -.16205822E+04 E0= -.16205981E+04 EK= 0.55247E+02 SP= 0.92E+02 SK= 0.11E+00
Information: wavefunction orthogonal band 1206 0.8983
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162052423447E+04 0.58012E-01 -0.13509E+00 2421 0.843E-01 0.634E-01
RMM: 2 -0.162059693233E+04 -0.72698E-01 -0.34108E-01 2895 0.310E-01 0.123E+00
RMM: 3 -0.162077313424E+04 -0.17620E+00 -0.60087E-02 2613 0.137E-01 0.287E+00
RMM: 4 -0.162088403886E+04 -0.11090E+00 -0.42671E-02 2498 0.116E-01 0.333E+00
RMM: 5 -0.162059814668E+04 0.28589E+00 -0.20183E-02 2492 0.834E-02 0.975E-01
RMM: 6 -0.162057688174E+04 0.21265E-01 -0.10319E-02 2501 0.596E-02 0.575E-01
RMM: 7 -0.162056097417E+04 0.15908E-01 -0.37731E-03 2461 0.374E-02 0.313E-01
RMM: 8 -0.162056108370E+04 -0.10952E-03 -0.20077E-03 2547 0.249E-02 0.215E-01
RMM: 9 -0.162056649722E+04 -0.54135E-02 -0.20104E-03 2631 0.219E-02 0.358E-01
RMM: 10 -0.162056121169E+04 0.52855E-02 -0.16707E-03 2656 0.207E-02 0.217E-01
RMM: 11 -0.162056042872E+04 0.78298E-03 -0.87816E-04 2550 0.174E-02 0.160E-01
RMM: 12 -0.162055977787E+04 0.65085E-03 -0.32036E-04 2400 0.118E-02 0.611E-02
RMM: 13 -0.162055973043E+04 0.47439E-04 -0.88042E-05 2220 0.630E-03 0.298E-02
RMM: 14 -0.162055972051E+04 0.99252E-05 -0.30240E-05 1642 0.335E-03
2813 T= 1503. E= -.14736901E+04 F= -.16205597E+04 E0= -.16205746E+04 EK= 0.55757E+02 SP= 0.91E+02 SK= 0.11E+00
Information: wavefunction orthogonal band 1207 0.8867
Information: wavefunction orthogonal band 1210 0.8992
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162009310252E+04 0.46663E+00 -0.13602E+00 2420 0.845E-01 0.583E-01
RMM: 2 -0.162022042812E+04 -0.12733E+00 -0.35055E-01 2902 0.315E-01 0.188E+00
RMM: 3 -0.162019637486E+04 0.24053E-01 -0.53760E-02 2608 0.132E-01 0.166E+00
RMM: 4 -0.162023030106E+04 -0.33926E-01 -0.21306E-02 2595 0.835E-02 0.163E+00
RMM: 5 -0.162013932657E+04 0.90974E-01 -0.84530E-03 2477 0.531E-02 0.635E-01
RMM: 6 -0.162013718274E+04 0.21438E-02 -0.64163E-03 2569 0.428E-02 0.467E-01
RMM: 7 -0.162013364071E+04 0.35420E-02 -0.30950E-03 2485 0.313E-02 0.424E-01
RMM: 8 -0.162013203316E+04 0.16075E-02 -0.21679E-03 2529 0.270E-02 0.279E-01
RMM: 9 -0.162013500517E+04 -0.29720E-02 -0.20715E-03 2628 0.229E-02 0.331E-01
RMM: 10 -0.162012962170E+04 0.53835E-02 -0.14411E-03 2603 0.208E-02 0.160E-01
RMM: 11 -0.162012914802E+04 0.47368E-03 -0.48782E-04 2452 0.144E-02 0.908E-02
RMM: 12 -0.162012900116E+04 0.14686E-03 -0.15402E-04 2310 0.846E-03 0.389E-02
RMM: 13 -0.162012898910E+04 0.12067E-04 -0.55059E-05 1950 0.445E-03 0.336E-02
RMM: 14 -0.162012896815E+04 0.20946E-04 -0.19758E-05 1487 0.286E-03 0.192E-02
RMM: 15 -0.162012896405E+04 0.40984E-05 -0.79526E-06 1371 0.176E-03
2814 T= 1506. E= -.14737014E+04 F= -.16201290E+04 E0= -.16201434E+04 EK= 0.55863E+02 SP= 0.90E+02 SK= 0.11E+00
Information: wavefunction orthogonal band 1208 0.8848
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161908455406E+04 0.10444E+01 -0.14479E+00 2420 0.883E-01 0.607E-01
RMM: 2 -0.161923791722E+04 -0.15336E+00 -0.35329E-01 2857 0.325E-01 0.216E+00
RMM: 3 -0.161918012647E+04 0.57791E-01 -0.59081E-02 2602 0.139E-01 0.157E+00
RMM: 4 -0.161933031843E+04 -0.15019E+00 -0.29358E-02 2578 0.937E-02 0.238E+00
RMM: 5 -0.161912887378E+04 0.20144E+00 -0.12041E-02 2478 0.635E-02 0.595E-01
RMM: 6 -0.161913298374E+04 -0.41100E-02 -0.81031E-03 2568 0.476E-02 0.482E-01
RMM: 7 -0.161912420905E+04 0.87747E-02 -0.37888E-03 2483 0.344E-02 0.414E-01
RMM: 8 -0.161912098386E+04 0.32252E-02 -0.19482E-03 2464 0.281E-02 0.204E-01
RMM: 9 -0.161912117784E+04 -0.19398E-03 -0.12484E-03 2478 0.232E-02 0.175E-01
RMM: 10 -0.161912557269E+04 -0.43948E-02 -0.12975E-03 2633 0.184E-02 0.308E-01
RMM: 11 -0.161912066167E+04 0.49110E-02 -0.70793E-04 2553 0.142E-02 0.930E-02
RMM: 12 -0.161912057540E+04 0.86271E-04 -0.20527E-04 2358 0.882E-03 0.543E-02
RMM: 13 -0.161912050663E+04 0.68768E-04 -0.70136E-05 2098 0.485E-03 0.284E-02
RMM: 14 -0.161912049013E+04 0.16506E-04 -0.31775E-05 1644 0.309E-03 0.204E-02
RMM: 15 -0.161912048272E+04 0.74052E-05 -0.10624E-05 1375 0.202E-03
2815 T= 1494. E= -.14736873E+04 F= -.16191205E+04 E0= -.16191333E+04 EK= 0.55410E+02 SP= 0.90E+02 SK= 0.11E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161763417471E+04 0.14863E+01 -0.15721E+00 2421 0.923E-01 0.650E-01
RMM: 2 -0.161768635491E+04 -0.52180E-01 -0.37046E-01 2874 0.336E-01 0.807E-01
RMM: 3 -0.161807706829E+04 -0.39071E+00 -0.75528E-02 2558 0.154E-01 0.356E+00
RMM: 4 -0.161785958481E+04 0.21748E+00 -0.37966E-02 2486 0.113E-01 0.285E+00
RMM: 5 -0.161770986682E+04 0.14972E+00 -0.15327E-02 2550 0.724E-02 0.864E-01
RMM: 6 -0.161769148445E+04 0.18382E-01 -0.97387E-03 2572 0.523E-02 0.622E-01
RMM: 7 -0.161767540849E+04 0.16076E-01 -0.49043E-03 2487 0.409E-02 0.369E-01
RMM: 8 -0.161767692585E+04 -0.15174E-02 -0.22275E-03 2462 0.294E-02 0.327E-01
RMM: 9 -0.161767773282E+04 -0.80697E-03 -0.20947E-03 2562 0.241E-02 0.321E-01
RMM: 10 -0.161767457059E+04 0.31622E-02 -0.18978E-03 2600 0.234E-02 0.214E-01
RMM: 11 -0.161767326884E+04 0.13017E-02 -0.83820E-04 2487 0.181E-02 0.129E-01
RMM: 12 -0.161767295480E+04 0.31405E-03 -0.27255E-04 2386 0.111E-02 0.681E-02
RMM: 13 -0.161767287834E+04 0.76460E-04 -0.80936E-05 2192 0.596E-03 0.361E-02
RMM: 14 -0.161767285813E+04 0.20205E-04 -0.28346E-05 1623 0.332E-03 0.187E-02
RMM: 15 -0.161767285627E+04 0.18661E-05 -0.11509E-05 1377 0.212E-03
2816 T= 1470. E= -.14736527E+04 F= -.16176729E+04 E0= -.16176827E+04 EK= 0.54538E+02 SP= 0.89E+02 SK= 0.11E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161621110353E+04 0.14618E+01 -0.16654E+00 2421 0.942E-01 0.666E-01
RMM: 2 -0.161626855919E+04 -0.57456E-01 -0.40632E-01 2906 0.344E-01 0.819E-01
RMM: 3 -0.161668507403E+04 -0.41651E+00 -0.74391E-02 2619 0.151E-01 0.403E+00
RMM: 4 -0.161633891767E+04 0.34616E+00 -0.40404E-02 2477 0.118E-01 0.140E+00
RMM: 5 -0.161633501942E+04 0.38983E-02 -0.18255E-02 2502 0.797E-02 0.151E+00
RMM: 6 -0.161626894737E+04 0.66072E-01 -0.80717E-03 2508 0.495E-02 0.788E-01
RMM: 7 -0.161625605609E+04 0.12891E-01 -0.43605E-03 2482 0.426E-02 0.417E-01
RMM: 8 -0.161626381805E+04 -0.77620E-02 -0.33009E-03 2536 0.324E-02 0.487E-01
RMM: 9 -0.161625679675E+04 0.70213E-02 -0.26613E-03 2588 0.268E-02 0.302E-01
RMM: 10 -0.161625470123E+04 0.20955E-02 -0.17227E-03 2534 0.255E-02 0.208E-01
RMM: 11 -0.161625432206E+04 0.37918E-03 -0.84209E-04 2483 0.183E-02 0.141E-01
RMM: 12 -0.161625370718E+04 0.61487E-03 -0.26479E-04 2365 0.109E-02 0.519E-02
RMM: 13 -0.161625366986E+04 0.37326E-04 -0.75007E-05 2172 0.564E-03 0.350E-02
RMM: 14 -0.161625364729E+04 0.22568E-04 -0.29737E-05 1637 0.325E-03 0.159E-02
RMM: 15 -0.161625364621E+04 0.10769E-05 -0.10947E-05 1378 0.203E-03
2817 T= 1448. E= -.14736097E+04 F= -.16162536E+04 E0= -.16162603E+04 EK= 0.53720E+02 SP= 0.89E+02 SK= 0.13E+00
Information: wavefunction orthogonal band 1208 0.8466
Information: wavefunction orthogonal band 1210 0.8908
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161540906324E+04 0.84458E+00 -0.15961E+00 2420 0.922E-01 0.620E-01
RMM: 2 -0.161545005987E+04 -0.40997E-01 -0.39868E-01 2905 0.336E-01 0.471E-01
RMM: 3 -0.161626754433E+04 -0.81748E+00 -0.89165E-02 2583 0.162E-01 0.535E+00
RMM: 4 -0.161550640359E+04 0.76114E+00 -0.39569E-02 2470 0.119E-01 0.151E+00
RMM: 5 -0.161554270072E+04 -0.36297E-01 -0.19836E-02 2522 0.832E-02 0.172E+00
RMM: 6 -0.161548383365E+04 0.58867E-01 -0.12620E-02 2565 0.565E-02 0.772E-01
RMM: 7 -0.161545358991E+04 0.30244E-01 -0.52787E-03 2475 0.442E-02 0.394E-01
RMM: 8 -0.161545927460E+04 -0.56847E-02 -0.32879E-03 2518 0.325E-02 0.433E-01
RMM: 9 -0.161545440593E+04 0.48687E-02 -0.24992E-03 2565 0.260E-02 0.313E-01
RMM: 10 -0.161545185257E+04 0.25534E-02 -0.17289E-03 2542 0.249E-02 0.228E-01
RMM: 11 -0.161545128066E+04 0.57191E-03 -0.95723E-04 2502 0.194E-02 0.157E-01
RMM: 12 -0.161545081869E+04 0.46197E-03 -0.33185E-04 2409 0.125E-02 0.657E-02
RMM: 13 -0.161545075709E+04 0.61598E-04 -0.88696E-05 2234 0.621E-03 0.369E-02
RMM: 14 -0.161545074154E+04 0.15548E-04 -0.32308E-05 1649 0.339E-03 0.187E-02
RMM: 15 -0.161545074135E+04 0.18875E-06 -0.12388E-05 1391 0.212E-03
2818 T= 1443. E= -.14735859E+04 F= -.16154507E+04 E0= -.16154558E+04 EK= 0.53540E+02 SP= 0.88E+02 SK= 0.15E+00
Information: wavefunction orthogonal band 1209 0.8844
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161558597049E+04 -0.13523E+00 -0.14797E+00 2422 0.879E-01 0.615E-01
RMM: 2 -0.161568125287E+04 -0.95282E-01 -0.37591E-01 2899 0.323E-01 0.144E+00
RMM: 3 -0.161574687691E+04 -0.65624E-01 -0.58208E-02 2655 0.135E-01 0.224E+00
RMM: 4 -0.161572380406E+04 0.23073E-01 -0.36126E-02 2530 0.104E-01 0.167E+00
RMM: 5 -0.161564146507E+04 0.82339E-01 -0.14380E-02 2469 0.742E-02 0.854E-01
RMM: 6 -0.161565909743E+04 -0.17632E-01 -0.76169E-03 2610 0.431E-02 0.913E-01
RMM: 7 -0.161562940400E+04 0.29693E-01 -0.53599E-03 2538 0.401E-02 0.393E-01
RMM: 8 -0.161563985273E+04 -0.10449E-01 -0.44488E-03 2600 0.348E-02 0.556E-01
RMM: 9 -0.161562623704E+04 0.13616E-01 -0.31768E-03 2592 0.300E-02 0.238E-01
RMM: 10 -0.161562481154E+04 0.14255E-02 -0.12386E-03 2456 0.231E-02 0.142E-01
RMM: 11 -0.161562465109E+04 0.16045E-03 -0.49058E-04 2420 0.148E-02 0.999E-02
RMM: 12 -0.161562446963E+04 0.18145E-03 -0.15434E-04 2314 0.852E-03 0.508E-02
RMM: 13 -0.161562444507E+04 0.24563E-04 -0.55590E-05 1974 0.462E-03 0.347E-02
RMM: 14 -0.161562441882E+04 0.26253E-04 -0.20285E-05 1483 0.288E-03 0.139E-02
RMM: 15 -0.161562441979E+04 -0.97060E-06 -0.91349E-06 1376 0.184E-03
2819 T= 1465. E= -.14735931E+04 F= -.16156244E+04 E0= -.16156295E+04 EK= 0.54361E+02 SP= 0.87E+02 SK= 0.17E+00
Information: wavefunction orthogonal band 1203 0.8809
Information: wavefunction orthogonal band 1205 0.8896
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161662600306E+04 -0.10016E+01 -0.14067E+00 2422 0.867E-01 0.603E-01
RMM: 2 -0.161669720313E+04 -0.71200E-01 -0.33137E-01 2882 0.313E-01 0.113E+00
RMM: 3 -0.161684484187E+04 -0.14764E+00 -0.57841E-02 2643 0.134E-01 0.267E+00
RMM: 4 -0.161689911864E+04 -0.54277E-01 -0.39220E-02 2532 0.106E-01 0.254E+00
RMM: 5 -0.161673014800E+04 0.16897E+00 -0.17631E-02 2491 0.769E-02 0.129E+00
RMM: 6 -0.161666645083E+04 0.63697E-01 -0.10499E-02 2524 0.578E-02 0.513E-01
RMM: 7 -0.161666258076E+04 0.38701E-02 -0.40722E-03 2496 0.386E-02 0.352E-01
RMM: 8 -0.161666820775E+04 -0.56270E-02 -0.30426E-03 2552 0.299E-02 0.476E-01
RMM: 9 -0.161666280334E+04 0.54044E-02 -0.21934E-03 2566 0.249E-02 0.274E-01
RMM: 10 -0.161666080577E+04 0.19976E-02 -0.14320E-03 2534 0.227E-02 0.195E-01
RMM: 11 -0.161666046129E+04 0.34448E-03 -0.75003E-04 2480 0.171E-02 0.135E-01
RMM: 12 -0.161666000415E+04 0.45715E-03 -0.26142E-04 2403 0.110E-02 0.527E-02
RMM: 13 -0.161665995693E+04 0.47216E-04 -0.72576E-05 2159 0.560E-03 0.320E-02
RMM: 14 -0.161665994689E+04 0.10037E-04 -0.28508E-05 1631 0.320E-03 0.219E-02
RMM: 15 -0.161665994100E+04 0.58950E-05 -0.13127E-05 1393 0.219E-03
2820 T= 1511. E= -.14736296E+04 F= -.16166599E+04 E0= -.16166654E+04 EK= 0.56060E+02 SP= 0.87E+02 SK= 0.18E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161802628824E+04 -0.13663E+01 -0.14175E+00 2420 0.874E-01 0.666E-01
RMM: 2 -0.161806174872E+04 -0.35460E-01 -0.34086E-01 2890 0.315E-01 0.504E-01
RMM: 3 -0.161884593898E+04 -0.78419E+00 -0.95144E-02 2533 0.170E-01 0.527E+00
RMM: 4 -0.161816034293E+04 0.68560E+00 -0.44896E-02 2468 0.126E-01 0.180E+00
RMM: 5 -0.161816948329E+04 -0.91404E-02 -0.19129E-02 2529 0.838E-02 0.184E+00
RMM: 6 -0.161807627327E+04 0.93210E-01 -0.98373E-03 2571 0.529E-02 0.627E-01
RMM: 7 -0.161806537301E+04 0.10900E-01 -0.58532E-03 2499 0.445E-02 0.381E-01
RMM: 8 -0.161807017030E+04 -0.47973E-02 -0.29325E-03 2495 0.313E-02 0.378E-01
RMM: 9 -0.161806520187E+04 0.49684E-02 -0.19725E-03 2533 0.231E-02 0.304E-01
RMM: 10 -0.161806265090E+04 0.25510E-02 -0.14996E-03 2530 0.229E-02 0.199E-01
RMM: 11 -0.161806256794E+04 0.82960E-04 -0.10145E-03 2540 0.193E-02 0.152E-01
RMM: 12 -0.161806195391E+04 0.61404E-03 -0.42241E-04 2454 0.132E-02 0.865E-02
RMM: 13 -0.161806180884E+04 0.14507E-03 -0.11739E-04 2300 0.744E-03 0.357E-02
RMM: 14 -0.161806179175E+04 0.17087E-04 -0.39533E-05 1684 0.368E-03 0.209E-02
RMM: 15 -0.161806179164E+04 0.11791E-06 -0.15252E-05 1416 0.233E-03
2821 T= 1567. E= -.14736816E+04 F= -.16180618E+04 E0= -.16180675E+04 EK= 0.58123E+02 SP= 0.86E+02 SK= 0.16E+00
Information: wavefunction orthogonal band 1206 0.8996
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161914018250E+04 -0.10784E+01 -0.14648E+00 2420 0.888E-01 0.688E-01
RMM: 2 -0.161921004686E+04 -0.69864E-01 -0.36200E-01 2886 0.324E-01 0.115E+00
RMM: 3 -0.161950566514E+04 -0.29562E+00 -0.69090E-02 2604 0.146E-01 0.351E+00
RMM: 4 -0.161932090965E+04 0.18476E+00 -0.32758E-02 2475 0.109E-01 0.204E+00
RMM: 5 -0.161922570638E+04 0.95203E-01 -0.15011E-02 2496 0.722E-02 0.124E+00
RMM: 6 -0.161919035068E+04 0.35356E-01 -0.90997E-03 2533 0.540E-02 0.533E-01
RMM: 7 -0.161917940777E+04 0.10943E-01 -0.32747E-03 2441 0.356E-02 0.367E-01
RMM: 8 -0.161918474816E+04 -0.53404E-02 -0.25154E-03 2542 0.280E-02 0.398E-01
RMM: 9 -0.161918070215E+04 0.40460E-02 -0.20510E-03 2592 0.234E-02 0.307E-01
RMM: 10 -0.161917938983E+04 0.13123E-02 -0.17691E-03 2612 0.233E-02 0.202E-01
RMM: 11 -0.161917874472E+04 0.64511E-03 -0.11224E-03 2577 0.188E-02 0.156E-01
RMM: 12 -0.161917788173E+04 0.86299E-03 -0.36011E-04 2430 0.121E-02 0.704E-02
RMM: 13 -0.161917778440E+04 0.97325E-04 -0.89035E-05 2255 0.632E-03 0.327E-02
RMM: 14 -0.161917777325E+04 0.11157E-04 -0.32643E-05 1634 0.331E-03 0.218E-02
RMM: 15 -0.161917777080E+04 0.24436E-05 -0.13177E-05 1392 0.222E-03
2822 T= 1614. E= -.14737221E+04 F= -.16191778E+04 E0= -.16191828E+04 EK= 0.59870E+02 SP= 0.85E+02 SK= 0.12E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161942935083E+04 -0.25158E+00 -0.15514E+00 2422 0.903E-01 0.701E-01
RMM: 2 -0.161953693734E+04 -0.10759E+00 -0.39134E-01 2887 0.335E-01 0.144E+00
RMM: 3 -0.161969560861E+04 -0.15867E+00 -0.69849E-02 2630 0.146E-01 0.294E+00
RMM: 4 -0.161981355151E+04 -0.11794E+00 -0.55853E-02 2541 0.124E-01 0.266E+00
RMM: 5 -0.161962006697E+04 0.19348E+00 -0.29704E-02 2512 0.941E-02 0.221E+00
RMM: 6 -0.161947567281E+04 0.14439E+00 -0.15418E-02 2512 0.723E-02 0.569E-01
RMM: 7 -0.161947505258E+04 0.62023E-03 -0.69312E-03 2554 0.472E-02 0.402E-01
RMM: 8 -0.161948359262E+04 -0.85400E-02 -0.47115E-03 2560 0.344E-02 0.531E-01
RMM: 9 -0.161947153242E+04 0.12060E-01 -0.27617E-03 2530 0.295E-02 0.271E-01
RMM: 10 -0.161947122358E+04 0.30884E-03 -0.15567E-03 2504 0.236E-02 0.228E-01
RMM: 11 -0.161947060619E+04 0.61739E-03 -0.92102E-04 2488 0.191E-02 0.159E-01
RMM: 12 -0.161947003437E+04 0.57181E-03 -0.33964E-04 2412 0.125E-02 0.809E-02
RMM: 13 -0.161946994487E+04 0.89506E-04 -0.10629E-04 2289 0.701E-03 0.369E-02
RMM: 14 -0.161946993271E+04 0.12156E-04 -0.39372E-05 1697 0.383E-03 0.232E-02
RMM: 15 -0.161946992897E+04 0.37386E-05 -0.17022E-05 1454 0.252E-03
2823 T= 1637. E= -.14737343E+04 F= -.16194699E+04 E0= -.16194734E+04 EK= 0.60725E+02 SP= 0.85E+02 SK= 0.80E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161869434838E+04 0.77558E+00 -0.15970E+00 2420 0.903E-01 0.675E-01
RMM: 2 -0.161874606185E+04 -0.51713E-01 -0.41644E-01 2907 0.341E-01 0.605E-01
RMM: 3 -0.161947395677E+04 -0.72789E+00 -0.93351E-02 2587 0.164E-01 0.454E+00
RMM: 4 -0.161897591289E+04 0.49804E+00 -0.48737E-02 2455 0.130E-01 0.267E+00
RMM: 5 -0.161880698098E+04 0.16893E+00 -0.20753E-02 2530 0.842E-02 0.174E+00
RMM: 6 -0.161874571747E+04 0.61264E-01 -0.12293E-02 2525 0.621E-02 0.587E-01
RMM: 7 -0.161874070154E+04 0.50159E-02 -0.42553E-03 2463 0.421E-02 0.365E-01
RMM: 8 -0.161874421184E+04 -0.35103E-02 -0.30018E-03 2577 0.292E-02 0.356E-01
RMM: 9 -0.161874085639E+04 0.33554E-02 -0.20629E-03 2557 0.233E-02 0.255E-01
RMM: 10 -0.161873923505E+04 0.16213E-02 -0.14229E-03 2557 0.214E-02 0.173E-01
RMM: 11 -0.161873953251E+04 -0.29746E-03 -0.99757E-04 2559 0.177E-02 0.163E-01
RMM: 12 -0.161873847278E+04 0.10597E-02 -0.46960E-04 2490 0.129E-02 0.821E-02
RMM: 13 -0.161873831581E+04 0.15697E-03 -0.11921E-04 2300 0.738E-03 0.393E-02
RMM: 14 -0.161873829883E+04 0.16977E-04 -0.42119E-05 1747 0.388E-03 0.256E-02
RMM: 15 -0.161873829452E+04 0.43143E-05 -0.17578E-05 1436 0.254E-03
2824 T= 1629. E= -.14737234E+04 F= -.16187383E+04 E0= -.16187411E+04 EK= 0.60445E+02 SP= 0.85E+02 SK= 0.44E-01
Information: wavefunction orthogonal band 1207 0.8983
Information: wavefunction orthogonal band 1210 0.8634
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161703972062E+04 0.16986E+01 -0.15666E+00 2420 0.894E-01 0.636E-01
RMM: 2 -0.161725435619E+04 -0.21464E+00 -0.41598E-01 2892 0.343E-01 0.249E+00
RMM: 3 -0.161713552694E+04 0.11883E+00 -0.65700E-02 2619 0.146E-01 0.156E+00
RMM: 4 -0.161715722293E+04 -0.21696E-01 -0.30994E-02 2600 0.990E-02 0.119E+00
RMM: 5 -0.161717988890E+04 -0.22666E-01 -0.14690E-02 2510 0.654E-02 0.171E+00
RMM: 6 -0.161708810315E+04 0.91786E-01 -0.71171E-03 2484 0.482E-02 0.579E-01
RMM: 7 -0.161708528756E+04 0.28156E-02 -0.38536E-03 2506 0.382E-02 0.384E-01
RMM: 8 -0.161709657553E+04 -0.11288E-01 -0.41558E-03 2642 0.311E-02 0.528E-01
RMM: 9 -0.161708329369E+04 0.13282E-01 -0.25696E-03 2596 0.275E-02 0.213E-01
RMM: 10 -0.161708281391E+04 0.47978E-03 -0.11876E-03 2495 0.216E-02 0.168E-01
RMM: 11 -0.161708265709E+04 0.15681E-03 -0.57051E-04 2457 0.155E-02 0.115E-01
RMM: 12 -0.161708240086E+04 0.25623E-03 -0.22660E-04 2333 0.968E-03 0.576E-02
RMM: 13 -0.161708235078E+04 0.50080E-04 -0.76976E-05 2188 0.551E-03 0.379E-02
RMM: 14 -0.161708231929E+04 0.31489E-04 -0.30241E-05 1634 0.317E-03 0.197E-02
RMM: 15 -0.161708231669E+04 0.26075E-05 -0.12537E-05 1384 0.208E-03
2825 T= 1594. E= -.14736949E+04 F= -.16170823E+04 E0= -.16170879E+04 EK= 0.59126E+02 SP= 0.84E+02 SK= 0.22E-01
Information: wavefunction orthogonal band 1203 0.8881
Information: wavefunction orthogonal band 1209 0.8921
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161482075891E+04 0.22616E+01 -0.15276E+00 2424 0.887E-01 0.614E-01
RMM: 2 -0.161519005221E+04 -0.36929E+00 -0.40858E-01 2887 0.341E-01 0.330E+00
RMM: 3 -0.161488898517E+04 0.30107E+00 -0.69050E-02 2587 0.150E-01 0.120E+00
RMM: 4 -0.161543465623E+04 -0.54567E+00 -0.60583E-02 2570 0.123E-01 0.403E+00
RMM: 5 -0.161492505624E+04 0.50960E+00 -0.32206E-02 2507 0.100E-01 0.116E+00
RMM: 6 -0.161486530417E+04 0.59752E-01 -0.11556E-02 2505 0.656E-02 0.438E-01
RMM: 7 -0.161487342016E+04 -0.81160E-02 -0.65778E-03 2552 0.438E-02 0.581E-01
RMM: 8 -0.161486956387E+04 0.38563E-02 -0.43687E-03 2553 0.338E-02 0.478E-01
RMM: 9 -0.161486253670E+04 0.70272E-02 -0.22049E-03 2503 0.284E-02 0.217E-01
RMM: 10 -0.161486225722E+04 0.27948E-03 -0.12179E-03 2477 0.217E-02 0.169E-01
RMM: 11 -0.161486197091E+04 0.28631E-03 -0.66331E-04 2470 0.161E-02 0.121E-01
RMM: 12 -0.161486159339E+04 0.37751E-03 -0.23198E-04 2352 0.989E-03 0.550E-02
RMM: 13 -0.161486151650E+04 0.76895E-04 -0.77822E-05 2174 0.547E-03 0.260E-02
RMM: 14 -0.161486151052E+04 0.59778E-05 -0.31411E-05 1656 0.310E-03
2826 T= 1541. E= -.14736494E+04 F= -.16148615E+04 E0= -.16148733E+04 EK= 0.57161E+02 SP= 0.84E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 1205 0.8886
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161262417358E+04 0.22373E+01 -0.14721E+00 2420 0.882E-01 0.593E-01
RMM: 2 -0.161278897741E+04 -0.16480E+00 -0.36993E-01 2890 0.328E-01 0.204E+00
RMM: 3 -0.161272019617E+04 0.68781E-01 -0.58096E-02 2629 0.136E-01 0.157E+00
RMM: 4 -0.161306609411E+04 -0.34590E+00 -0.51105E-02 2625 0.107E-01 0.278E+00
RMM: 5 -0.161274314067E+04 0.32295E+00 -0.26768E-02 2525 0.879E-02 0.195E+00
RMM: 6 -0.161266468567E+04 0.78455E-01 -0.12152E-02 2495 0.657E-02 0.437E-01
RMM: 7 -0.161266454320E+04 0.14247E-03 -0.65115E-03 2569 0.435E-02 0.379E-01
RMM: 8 -0.161267219271E+04 -0.76495E-02 -0.43845E-03 2568 0.343E-02 0.438E-01
RMM: 9 -0.161266659951E+04 0.55932E-02 -0.31675E-03 2591 0.286E-02 0.311E-01
RMM: 10 -0.161266239781E+04 0.42017E-02 -0.17895E-03 2531 0.242E-02 0.159E-01
RMM: 11 -0.161266256059E+04 -0.16278E-03 -0.83362E-04 2479 0.174E-02 0.170E-01
RMM: 12 -0.161266167801E+04 0.88258E-03 -0.31068E-04 2410 0.116E-02 0.603E-02
RMM: 13 -0.161266163275E+04 0.45259E-04 -0.89782E-05 2275 0.636E-03 0.397E-02
RMM: 14 -0.161266160848E+04 0.24277E-04 -0.36245E-05 1707 0.352E-03 0.219E-02
RMM: 15 -0.161266160562E+04 0.28578E-05 -0.12662E-05 1391 0.220E-03
2827 T= 1487. E= -.14735934E+04 F= -.16126616E+04 E0= -.16126787E+04 EK= 0.55182E+02 SP= 0.84E+02 SK= 0.10E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161111212364E+04 0.15495E+01 -0.14031E+00 2420 0.856E-01 0.602E-01
RMM: 2 -0.161117523070E+04 -0.63107E-01 -0.35580E-01 2908 0.316E-01 0.104E+00
RMM: 3 -0.161135591568E+04 -0.18068E+00 -0.58300E-02 2607 0.135E-01 0.273E+00
RMM: 4 -0.161147055369E+04 -0.11464E+00 -0.40549E-02 2575 0.104E-01 0.263E+00
RMM: 5 -0.161119456639E+04 0.27599E+00 -0.19472E-02 2486 0.792E-02 0.149E+00
RMM: 6 -0.161116039173E+04 0.34175E-01 -0.12835E-02 2548 0.622E-02 0.629E-01
RMM: 7 -0.161115058546E+04 0.98063E-02 -0.49366E-03 2490 0.425E-02 0.332E-01
RMM: 8 -0.161116206868E+04 -0.11483E-01 -0.39728E-03 2577 0.320E-02 0.517E-01
RMM: 9 -0.161115049789E+04 0.11571E-01 -0.27626E-03 2571 0.277E-02 0.257E-01
RMM: 10 -0.161114905361E+04 0.14443E-02 -0.14944E-03 2515 0.236E-02 0.222E-01
RMM: 11 -0.161114850401E+04 0.54960E-03 -0.66914E-04 2440 0.175E-02 0.999E-02
RMM: 12 -0.161114842176E+04 0.82251E-04 -0.22913E-04 2363 0.102E-02 0.725E-02
RMM: 13 -0.161114833149E+04 0.90274E-04 -0.76115E-05 2198 0.584E-03 0.281E-02
RMM: 14 -0.161114832397E+04 0.75151E-05 -0.25991E-05 1587 0.308E-03
2828 T= 1452. E= -.14735631E+04 F= -.16111483E+04 E0= -.16111662E+04 EK= 0.53871E+02 SP= 0.84E+02 SK= 0.14E-01
Information: wavefunction orthogonal band 1209 0.8816
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161068034665E+04 0.46798E+00 -0.12703E+00 2420 0.804E-01 0.565E-01
RMM: 2 -0.161077253129E+04 -0.92185E-01 -0.33867E-01 2915 0.301E-01 0.154E+00
RMM: 3 -0.161080120566E+04 -0.28674E-01 -0.50862E-02 2628 0.127E-01 0.187E+00
RMM: 4 -0.161077304985E+04 0.28156E-01 -0.25839E-02 2513 0.935E-02 0.171E+00
RMM: 5 -0.161071818946E+04 0.54860E-01 -0.10513E-02 2466 0.655E-02 0.465E-01
RMM: 6 -0.161077818425E+04 -0.59995E-01 -0.71396E-03 2590 0.419E-02 0.126E+00
RMM: 7 -0.161071852446E+04 0.59660E-01 -0.40445E-03 2534 0.339E-02 0.333E-01
RMM: 8 -0.161072589527E+04 -0.73708E-02 -0.39310E-03 2644 0.316E-02 0.459E-01
RMM: 9 -0.161071733149E+04 0.85638E-02 -0.28497E-03 2624 0.277E-02 0.262E-01
RMM: 10 -0.161071584643E+04 0.14851E-02 -0.14108E-03 2534 0.214E-02 0.172E-01
RMM: 11 -0.161071510531E+04 0.74112E-03 -0.53687E-04 2450 0.146E-02 0.110E-01
RMM: 12 -0.161071484839E+04 0.25692E-03 -0.19102E-04 2320 0.910E-03 0.611E-02
RMM: 13 -0.161071478185E+04 0.66535E-04 -0.60329E-05 2041 0.503E-03 0.380E-02
RMM: 14 -0.161071476101E+04 0.20843E-04 -0.20940E-05 1534 0.293E-03 0.220E-02
RMM: 15 -0.161071475875E+04 0.22562E-05 -0.84722E-06 1372 0.184E-03
2829 T= 1446. E= -.14735767E+04 F= -.16107148E+04 E0= -.16107299E+04 EK= 0.53635E+02 SP= 0.83E+02 SK= 0.22E-01
Information: wavefunction orthogonal band 1210 0.8731
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161118394778E+04 -0.46919E+00 -0.12309E+00 2421 0.792E-01 0.581E-01
RMM: 2 -0.161122609856E+04 -0.42151E-01 -0.33359E-01 2928 0.296E-01 0.802E-01
RMM: 3 -0.161161680322E+04 -0.39070E+00 -0.60942E-02 2563 0.139E-01 0.397E+00
RMM: 4 -0.161132971079E+04 0.28709E+00 -0.37435E-02 2535 0.106E-01 0.156E+00
RMM: 5 -0.161134945092E+04 -0.19740E-01 -0.18270E-02 2529 0.759E-02 0.196E+00
RMM: 6 -0.161122429058E+04 0.12516E+00 -0.80077E-03 2498 0.511E-02 0.633E-01
RMM: 7 -0.161122468329E+04 -0.39271E-03 -0.49912E-03 2552 0.401E-02 0.421E-01
RMM: 8 -0.161122455973E+04 0.12356E-03 -0.33310E-03 2556 0.300E-02 0.468E-01
RMM: 9 -0.161121830945E+04 0.62503E-02 -0.17516E-03 2497 0.256E-02 0.223E-01
RMM: 10 -0.161121802070E+04 0.28876E-03 -0.96325E-04 2476 0.202E-02 0.168E-01
RMM: 11 -0.161121779718E+04 0.22352E-03 -0.55890E-04 2460 0.159E-02 0.108E-01
RMM: 12 -0.161121766250E+04 0.13467E-03 -0.21728E-04 2366 0.103E-02 0.539E-02
RMM: 13 -0.161121763849E+04 0.24017E-04 -0.72617E-05 2169 0.535E-03 0.350E-02
RMM: 14 -0.161121762472E+04 0.13770E-04 -0.27950E-05 1623 0.307E-03 0.219E-02
RMM: 15 -0.161121761652E+04 0.81992E-05 -0.10917E-05 1375 0.198E-03
2830 T= 1465. E= -.14736347E+04 F= -.16112176E+04 E0= -.16112279E+04 EK= 0.54340E+02 SP= 0.83E+02 SK= 0.29E-01
Information: wavefunction orthogonal band 1206 0.8838
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161194247303E+04 -0.72485E+00 -0.12353E+00 2420 0.812E-01 0.651E-01
RMM: 2 -0.161197392402E+04 -0.31451E-01 -0.31026E-01 2910 0.298E-01 0.488E-01
RMM: 3 -0.161289499336E+04 -0.92107E+00 -0.88765E-02 2542 0.163E-01 0.582E+00
RMM: 4 -0.161207518506E+04 0.81981E+00 -0.41339E-02 2457 0.123E-01 0.204E+00
RMM: 5 -0.161204907958E+04 0.26105E-01 -0.18153E-02 2543 0.805E-02 0.144E+00
RMM: 6 -0.161199621106E+04 0.52869E-01 -0.10423E-02 2549 0.551E-02 0.674E-01
RMM: 7 -0.161197697366E+04 0.19237E-01 -0.54037E-03 2504 0.422E-02 0.369E-01
RMM: 8 -0.161198153986E+04 -0.45662E-02 -0.33689E-03 2543 0.317E-02 0.379E-01
RMM: 9 -0.161197762880E+04 0.39111E-02 -0.23072E-03 2548 0.252E-02 0.326E-01
RMM: 10 -0.161197492120E+04 0.27076E-02 -0.13435E-03 2518 0.216E-02 0.213E-01
RMM: 11 -0.161197458871E+04 0.33249E-03 -0.96333E-04 2545 0.183E-02 0.148E-01
RMM: 12 -0.161197410154E+04 0.48717E-03 -0.43203E-04 2472 0.133E-02 0.862E-02
RMM: 13 -0.161197395378E+04 0.14776E-03 -0.12841E-04 2303 0.766E-03 0.456E-02
RMM: 14 -0.161197392381E+04 0.29971E-04 -0.40351E-05 1730 0.407E-03 0.209E-02
RMM: 15 -0.161197392023E+04 0.35854E-05 -0.14660E-05 1395 0.238E-03
2831 T= 1492. E= -.14736876E+04 F= -.16119739E+04 E0= -.16119785E+04 EK= 0.55340E+02 SP= 0.83E+02 SK= 0.34E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161223590420E+04 -0.26198E+00 -0.13492E+00 2420 0.844E-01 0.689E-01
RMM: 2 -0.161228495679E+04 -0.49053E-01 -0.32753E-01 2882 0.315E-01 0.840E-01
RMM: 3 -0.161280287557E+04 -0.51792E+00 -0.74986E-02 2574 0.150E-01 0.422E+00
RMM: 4 -0.161256567232E+04 0.23720E+00 -0.44024E-02 2501 0.119E-01 0.280E+00
RMM: 5 -0.161231654625E+04 0.24913E+00 -0.19561E-02 2504 0.827E-02 0.150E+00
RMM: 6 -0.161228881504E+04 0.27731E-01 -0.13236E-02 2531 0.648E-02 0.783E-01
RMM: 7 -0.161227235336E+04 0.16462E-01 -0.45393E-03 2466 0.413E-02 0.364E-01
RMM: 8 -0.161228433787E+04 -0.11985E-01 -0.49215E-03 2602 0.351E-02 0.552E-01
RMM: 9 -0.161227088143E+04 0.13456E-01 -0.27961E-03 2551 0.285E-02 0.270E-01
RMM: 10 -0.161227003406E+04 0.84737E-03 -0.12926E-03 2488 0.225E-02 0.195E-01
RMM: 11 -0.161226986839E+04 0.16567E-03 -0.79000E-04 2479 0.185E-02 0.141E-01
RMM: 12 -0.161226964765E+04 0.22074E-03 -0.34452E-04 2432 0.125E-02 0.850E-02
RMM: 13 -0.161226955644E+04 0.91215E-04 -0.11380E-04 2293 0.731E-03 0.494E-02
RMM: 14 -0.161226952328E+04 0.33160E-04 -0.42457E-05 1750 0.406E-03 0.242E-02
RMM: 15 -0.161226952559E+04 -0.23139E-05 -0.16207E-05 1401 0.248E-03
2832 T= 1508. E= -.14736939E+04 F= -.16122695E+04 E0= -.16122689E+04 EK= 0.55937E+02 SP= 0.83E+02 SK= 0.34E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161190959194E+04 0.35993E+00 -0.15202E+00 2420 0.885E-01 0.660E-01
RMM: 2 -0.161199684934E+04 -0.87257E-01 -0.36943E-01 2875 0.337E-01 0.146E+00
RMM: 3 -0.161213072315E+04 -0.13387E+00 -0.64152E-02 2636 0.142E-01 0.274E+00
RMM: 4 -0.161219837121E+04 -0.67648E-01 -0.31466E-02 2496 0.103E-01 0.292E+00
RMM: 5 -0.161195907698E+04 0.23929E+00 -0.13196E-02 2481 0.709E-02 0.585E-01
RMM: 6 -0.161196615084E+04 -0.70739E-02 -0.80321E-03 2536 0.514E-02 0.656E-01
RMM: 7 -0.161195196478E+04 0.14186E-01 -0.43086E-03 2504 0.363E-02 0.472E-01
RMM: 8 -0.161195318762E+04 -0.12228E-02 -0.29322E-03 2547 0.302E-02 0.341E-01
RMM: 9 -0.161195243634E+04 0.75128E-03 -0.21436E-03 2572 0.237E-02 0.333E-01
RMM: 10 -0.161194850072E+04 0.39356E-02 -0.15314E-03 2538 0.235E-02 0.170E-01
RMM: 11 -0.161194813052E+04 0.37020E-03 -0.60785E-04 2445 0.165E-02 0.861E-02
RMM: 12 -0.161194805955E+04 0.70969E-04 -0.19397E-04 2330 0.932E-03 0.647E-02
RMM: 13 -0.161194798021E+04 0.79339E-04 -0.69719E-05 2148 0.516E-03 0.346E-02
RMM: 14 -0.161194796799E+04 0.12225E-04 -0.26563E-05 1623 0.307E-03 0.256E-02
RMM: 15 -0.161194795923E+04 0.87534E-05 -0.11557E-05 1376 0.205E-03
2833 T= 1508. E= -.14736612E+04 F= -.16119480E+04 E0= -.16119444E+04 EK= 0.55951E+02 SP= 0.82E+02 SK= 0.32E-01
Information: wavefunction orthogonal band 1207 0.8670
Information: wavefunction orthogonal band 1210 0.8825
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161140423792E+04 0.54373E+00 -0.15838E+00 2421 0.903E-01 0.610E-01
RMM: 2 -0.161156292028E+04 -0.15868E+00 -0.39177E-01 2864 0.344E-01 0.215E+00
RMM: 3 -0.161151586933E+04 0.47051E-01 -0.65222E-02 2671 0.143E-01 0.179E+00
RMM: 4 -0.161154089692E+04 -0.25028E-01 -0.40028E-02 2549 0.108E-01 0.193E+00
RMM: 5 -0.161155170826E+04 -0.10811E-01 -0.18813E-02 2507 0.785E-02 0.173E+00
RMM: 6 -0.161147986757E+04 0.71841E-01 -0.10363E-02 2527 0.547E-02 0.871E-01
RMM: 7 -0.161144567321E+04 0.34194E-01 -0.48926E-03 2482 0.433E-02 0.316E-01
RMM: 8 -0.161146153065E+04 -0.15857E-01 -0.52392E-03 2612 0.367E-02 0.609E-01
RMM: 9 -0.161144877526E+04 0.12755E-01 -0.44551E-03 2635 0.341E-02 0.347E-01
RMM: 10 -0.161144536291E+04 0.34123E-02 -0.19276E-03 2518 0.262E-02 0.236E-01
RMM: 11 -0.161144447690E+04 0.88601E-03 -0.85279E-04 2457 0.190E-02 0.135E-01
RMM: 12 -0.161144417214E+04 0.30476E-03 -0.31779E-04 2405 0.122E-02 0.683E-02
RMM: 13 -0.161144411370E+04 0.58440E-04 -0.93167E-05 2271 0.655E-03 0.365E-02
RMM: 14 -0.161144410483E+04 0.88666E-05 -0.32881E-05 1662 0.345E-03
2834 T= 1504. E= -.14736107E+04 F= -.16114441E+04 E0= -.16114410E+04 EK= 0.55793E+02 SP= 0.82E+02 SK= 0.31E-01
Information: wavefunction orthogonal band 1209 0.8960
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161136900602E+04 0.75108E-01 -0.15318E+00 2420 0.891E-01 0.590E-01
RMM: 2 -0.161157449565E+04 -0.20549E+00 -0.40167E-01 2898 0.336E-01 0.263E+00
RMM: 3 -0.161146383741E+04 0.11066E+00 -0.63916E-02 2598 0.144E-01 0.154E+00
RMM: 4 -0.161176170652E+04 -0.29787E+00 -0.44341E-02 2512 0.114E-01 0.379E+00
RMM: 5 -0.161147594700E+04 0.28576E+00 -0.23648E-02 2511 0.872E-02 0.107E+00
RMM: 6 -0.161141745443E+04 0.58493E-01 -0.85678E-03 2508 0.564E-02 0.491E-01
RMM: 7 -0.161141169543E+04 0.57590E-02 -0.46113E-03 2499 0.396E-02 0.358E-01
RMM: 8 -0.161141172180E+04 -0.26366E-04 -0.25186E-03 2472 0.311E-02 0.288E-01
RMM: 9 -0.161141088007E+04 0.84173E-03 -0.19417E-03 2530 0.263E-02 0.237E-01
RMM: 10 -0.161141079361E+04 0.86464E-04 -0.10417E-03 2490 0.198E-02 0.190E-01
RMM: 11 -0.161141209973E+04 -0.13061E-02 -0.92719E-04 2586 0.160E-02 0.211E-01
RMM: 12 -0.161140974248E+04 0.23573E-02 -0.42545E-04 2454 0.114E-02 0.707E-02
RMM: 13 -0.161140960247E+04 0.14001E-03 -0.10083E-04 2275 0.654E-03 0.423E-02
RMM: 14 -0.161140958594E+04 0.16533E-04 -0.42147E-05 1726 0.357E-03 0.293E-02
RMM: 15 -0.161140957563E+04 0.10309E-04 -0.14527E-05 1405 0.232E-03 0.185E-02
RMM: 16 -0.161140957205E+04 0.35849E-05 -0.70847E-06 1371 0.167E-03
2835 T= 1512. E= -.14735799E+04 F= -.16114096E+04 E0= -.16114113E+04 EK= 0.56080E+02 SP= 0.82E+02 SK= 0.29E-01
Information: wavefunction orthogonal band 1207 0.8857
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161216826900E+04 -0.75869E+00 -0.14907E+00 2421 0.883E-01 0.636E-01
RMM: 2 -0.161221678545E+04 -0.48516E-01 -0.39079E-01 2922 0.325E-01 0.682E-01
RMM: 3 -0.161271976576E+04 -0.50298E+00 -0.77240E-02 2555 0.154E-01 0.389E+00
RMM: 4 -0.161222471638E+04 0.49505E+00 -0.31145E-02 2449 0.108E-01 0.821E-01
RMM: 5 -0.161234715344E+04 -0.12244E+00 -0.17151E-02 2582 0.714E-02 0.241E+00
RMM: 6 -0.161221615191E+04 0.13100E+00 -0.77285E-03 2476 0.502E-02 0.400E-01
RMM: 7 -0.161222195194E+04 -0.58000E-02 -0.57160E-03 2539 0.403E-02 0.570E-01
RMM: 8 -0.161221027519E+04 0.11677E-01 -0.26490E-03 2484 0.308E-02 0.296E-01
RMM: 9 -0.161221218741E+04 -0.19122E-02 -0.18729E-03 2534 0.251E-02 0.320E-01
RMM: 10 -0.161221356073E+04 -0.13733E-02 -0.19879E-03 2663 0.224E-02 0.340E-01
RMM: 11 -0.161220977881E+04 0.37819E-02 -0.13706E-03 2621 0.199E-02 0.155E-01
RMM: 12 -0.161220905617E+04 0.72264E-03 -0.51533E-04 2478 0.129E-02 0.899E-02
RMM: 13 -0.161220875682E+04 0.29935E-03 -0.14344E-04 2313 0.808E-03 0.492E-02
RMM: 14 -0.161220872375E+04 0.33071E-04 -0.38323E-05 1743 0.396E-03 0.299E-02
RMM: 15 -0.161220871289E+04 0.10860E-04 -0.15955E-05 1434 0.254E-03 0.191E-02
RMM: 16 -0.161220871016E+04 0.27279E-05 -0.74260E-06 1372 0.175E-03
2836 T= 1540. E= -.14736031E+04 F= -.16122087E+04 E0= -.16122195E+04 EK= 0.57140E+02 SP= 0.81E+02 SK= 0.25E-01
Information: wavefunction orthogonal band 1210 0.8693
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161353137233E+04 -0.13227E+01 -0.14673E+00 2420 0.883E-01 0.695E-01
RMM: 2 -0.161357415560E+04 -0.42783E-01 -0.37085E-01 2915 0.321E-01 0.548E-01
RMM: 3 -0.161452894801E+04 -0.95479E+00 -0.10045E-01 2560 0.167E-01 0.540E+00
RMM: 4 -0.161375783091E+04 0.77112E+00 -0.52335E-02 2455 0.136E-01 0.260E+00
RMM: 5 -0.161363876463E+04 0.11907E+00 -0.21561E-02 2523 0.875E-02 0.137E+00
RMM: 6 -0.161358055981E+04 0.58205E-01 -0.12278E-02 2572 0.582E-02 0.557E-01
RMM: 7 -0.161357564098E+04 0.49188E-02 -0.48803E-03 2470 0.422E-02 0.460E-01
RMM: 8 -0.161357963943E+04 -0.39985E-02 -0.36437E-03 2539 0.321E-02 0.490E-01
RMM: 9 -0.161357156316E+04 0.80763E-02 -0.21191E-03 2525 0.255E-02 0.241E-01
RMM: 10 -0.161357177906E+04 -0.21590E-03 -0.15323E-03 2531 0.226E-02 0.247E-01
RMM: 11 -0.161357053713E+04 0.12419E-02 -0.10009E-03 2515 0.193E-02 0.138E-01
RMM: 12 -0.161357013546E+04 0.40167E-03 -0.34617E-04 2418 0.125E-02 0.815E-02
RMM: 13 -0.161357002780E+04 0.10767E-03 -0.10700E-04 2297 0.685E-03 0.385E-02
RMM: 14 -0.161357001215E+04 0.15647E-04 -0.37380E-05 1684 0.360E-03 0.223E-02
RMM: 15 -0.161357001285E+04 -0.69814E-06 -0.17903E-05 1450 0.247E-03
2837 T= 1582. E= -.14736540E+04 F= -.16135700E+04 E0= -.16135914E+04 EK= 0.58703E+02 SP= 0.81E+02 SK= 0.15E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161481425390E+04 -0.12442E+01 -0.15817E+00 2420 0.909E-01 0.715E-01
RMM: 2 -0.161487273128E+04 -0.58477E-01 -0.40867E-01 2909 0.335E-01 0.785E-01
RMM: 3 -0.161551696999E+04 -0.64424E+00 -0.92621E-02 2574 0.163E-01 0.467E+00
RMM: 4 -0.161517645940E+04 0.34051E+00 -0.60637E-02 2476 0.140E-01 0.339E+00
RMM: 5 -0.161501058880E+04 0.16587E+00 -0.31421E-02 2510 0.102E-01 0.176E+00
RMM: 6 -0.161486393086E+04 0.14666E+00 -0.14974E-02 2519 0.692E-02 0.533E-01
RMM: 7 -0.161486076834E+04 0.31625E-02 -0.62955E-03 2520 0.465E-02 0.423E-01
RMM: 8 -0.161486955231E+04 -0.87840E-02 -0.43709E-03 2556 0.343E-02 0.596E-01
RMM: 9 -0.161485784578E+04 0.11707E-01 -0.19478E-03 2481 0.252E-02 0.242E-01
RMM: 10 -0.161485770818E+04 0.13760E-03 -0.13746E-03 2513 0.230E-02 0.242E-01
RMM: 11 -0.161485704433E+04 0.66385E-03 -0.91858E-04 2495 0.198E-02 0.122E-01
RMM: 12 -0.161485688919E+04 0.15514E-03 -0.31822E-04 2419 0.123E-02 0.749E-02
RMM: 13 -0.161485682234E+04 0.66846E-04 -0.97479E-05 2299 0.630E-03 0.413E-02
RMM: 14 -0.161485681227E+04 0.10066E-04 -0.39960E-05 1706 0.374E-03 0.282E-02
RMM: 15 -0.161485680896E+04 0.33161E-05 -0.21715E-05 1516 0.287E-03
2838 T= 1621. E= -.14736995E+04 F= -.16148568E+04 E0= -.16148850E+04 EK= 0.60122E+02 SP= 0.81E+02 SK= 0.46E-02
Information: wavefunction orthogonal band 1206 0.8983
Information: wavefunction orthogonal band 1209 0.8892
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161548780932E+04 -0.63100E+00 -0.16804E+00 2422 0.932E-01 0.692E-01
RMM: 2 -0.161554038875E+04 -0.52579E-01 -0.43189E-01 2905 0.348E-01 0.732E-01
RMM: 3 -0.161633812848E+04 -0.79774E+00 -0.99543E-02 2593 0.170E-01 0.552E+00
RMM: 4 -0.161556061066E+04 0.77752E+00 -0.41761E-02 2457 0.125E-01 0.950E-01
RMM: 5 -0.161564198275E+04 -0.81372E-01 -0.20723E-02 2580 0.800E-02 0.167E+00
RMM: 6 -0.161554322504E+04 0.98758E-01 -0.89739E-03 2499 0.526E-02 0.681E-01
RMM: 7 -0.161553854912E+04 0.46759E-02 -0.57330E-03 2558 0.411E-02 0.420E-01
RMM: 8 -0.161553757473E+04 0.97439E-03 -0.24206E-03 2481 0.285E-02 0.351E-01
RMM: 9 -0.161553829768E+04 -0.72296E-03 -0.20596E-03 2587 0.229E-02 0.330E-01
RMM: 10 -0.161553531823E+04 0.29795E-02 -0.15664E-03 2581 0.220E-02 0.235E-01
RMM: 11 -0.161553415306E+04 0.11652E-02 -0.97434E-04 2537 0.189E-02 0.155E-01
RMM: 12 -0.161553369203E+04 0.46103E-03 -0.39935E-04 2453 0.128E-02 0.863E-02
RMM: 13 -0.161553349140E+04 0.20064E-03 -0.11284E-04 2310 0.720E-03 0.368E-02
RMM: 14 -0.161553348004E+04 0.11359E-04 -0.37325E-05 1693 0.370E-03 0.254E-02
RMM: 15 -0.161553348014E+04 -0.10512E-06 -0.21800E-05 1507 0.263E-03
2839 T= 1640. E= -.14737202E+04 F= -.16155335E+04 E0= -.16155631E+04 EK= 0.60839E+02 SP= 0.81E+02 SK= 0.20E-04
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161539611674E+04 0.13736E+00 -0.18028E+00 2421 0.952E-01 0.636E-01
RMM: 2 -0.161549613091E+04 -0.10001E+00 -0.47392E-01 2913 0.364E-01 0.138E+00
RMM: 3 -0.161563676194E+04 -0.14063E+00 -0.74019E-02 2642 0.152E-01 0.272E+00
RMM: 4 -0.161574059904E+04 -0.10384E+00 -0.51885E-02 2616 0.114E-01 0.212E+00
RMM: 5 -0.161555402263E+04 0.18658E+00 -0.24946E-02 2504 0.860E-02 0.221E+00
RMM: 6 -0.161545017315E+04 0.10385E+00 -0.14758E-02 2518 0.693E-02 0.506E-01
RMM: 7 -0.161544931149E+04 0.86166E-03 -0.65971E-03 2585 0.443E-02 0.335E-01
RMM: 8 -0.161545931443E+04 -0.10003E-01 -0.43876E-03 2550 0.333E-02 0.504E-01
RMM: 9 -0.161544740039E+04 0.11914E-01 -0.24471E-03 2521 0.277E-02 0.281E-01
RMM: 10 -0.161544640952E+04 0.99087E-03 -0.14082E-03 2498 0.232E-02 0.183E-01
RMM: 11 -0.161544636226E+04 0.47258E-04 -0.82044E-04 2475 0.187E-02 0.141E-01
RMM: 12 -0.161544601106E+04 0.35120E-03 -0.33510E-04 2425 0.123E-02 0.705E-02
RMM: 13 -0.161544594888E+04 0.62181E-04 -0.98811E-05 2283 0.670E-03 0.437E-02
RMM: 14 -0.161544592292E+04 0.25958E-04 -0.38192E-05 1705 0.377E-03 0.237E-02
RMM: 15 -0.161544592130E+04 0.16229E-05 -0.15288E-05 1405 0.239E-03
2840 T= 1636. E= -.14736979E+04 F= -.16154459E+04 E0= -.16154755E+04 EK= 0.60695E+02 SP= 0.81E+02 SK= 0.65E-02
Information: wavefunction orthogonal band 1204 0.8760
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161492238585E+04 0.52354E+00 -0.18586E+00 2420 0.967E-01 0.629E-01
RMM: 2 -0.161501749524E+04 -0.95109E-01 -0.49322E-01 2919 0.367E-01 0.129E+00
RMM: 3 -0.161514546907E+04 -0.12797E+00 -0.76080E-02 2629 0.155E-01 0.255E+00
RMM: 4 -0.161554365821E+04 -0.39819E+00 -0.56750E-02 2622 0.116E-01 0.380E+00
RMM: 5 -0.161501239669E+04 0.53126E+00 -0.30030E-02 2506 0.963E-02 0.109E+00
RMM: 6 -0.161498964924E+04 0.22747E-01 -0.15365E-02 2543 0.678E-02 0.622E-01
RMM: 7 -0.161497497048E+04 0.14679E-01 -0.58137E-03 2496 0.439E-02 0.360E-01
RMM: 8 -0.161497574356E+04 -0.77308E-03 -0.31692E-03 2544 0.323E-02 0.297E-01
RMM: 9 -0.161497885742E+04 -0.31139E-02 -0.23986E-03 2548 0.280E-02 0.376E-01
RMM: 10 -0.161497596517E+04 0.28923E-02 -0.17652E-03 2576 0.218E-02 0.248E-01
RMM: 11 -0.161497425865E+04 0.17065E-02 -0.11738E-03 2555 0.196E-02 0.153E-01
RMM: 12 -0.161497355252E+04 0.70613E-03 -0.45493E-04 2469 0.130E-02 0.775E-02
RMM: 13 -0.161497335813E+04 0.19439E-03 -0.12363E-04 2313 0.712E-03 0.395E-02
RMM: 14 -0.161497331963E+04 0.38495E-04 -0.41301E-05 1746 0.389E-03 0.271E-02
RMM: 15 -0.161497330917E+04 0.10465E-04 -0.15569E-05 1413 0.247E-03 0.160E-02
RMM: 16 -0.161497330815E+04 0.10125E-05 -0.78001E-06 1374 0.176E-03
2841 T= 1619. E= -.14736533E+04 F= -.16149733E+04 E0= -.16150038E+04 EK= 0.60055E+02 SP= 0.81E+02 SK= 0.23E-01
Information: wavefunction orthogonal band 1207 0.8953
Information: wavefunction orthogonal band 1210 0.8877
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161468869524E+04 0.28461E+00 -0.16819E+00 2420 0.925E-01 0.646E-01
RMM: 2 -0.161476717175E+04 -0.78477E-01 -0.45272E-01 2929 0.344E-01 0.112E+00
RMM: 3 -0.161496400070E+04 -0.19683E+00 -0.68532E-02 2619 0.146E-01 0.292E+00
RMM: 4 -0.161487132211E+04 0.92679E-01 -0.37931E-02 2486 0.112E-01 0.235E+00
RMM: 5 -0.161481099416E+04 0.60328E-01 -0.18682E-02 2501 0.797E-02 0.127E+00
RMM: 6 -0.161475114978E+04 0.59844E-01 -0.99381E-03 2534 0.547E-02 0.555E-01
RMM: 7 -0.161473743007E+04 0.13720E-01 -0.43677E-03 2468 0.400E-02 0.392E-01
RMM: 8 -0.161474080641E+04 -0.33763E-02 -0.31830E-03 2567 0.308E-02 0.375E-01
RMM: 9 -0.161474023580E+04 0.57060E-03 -0.28860E-03 2642 0.261E-02 0.325E-01
RMM: 10 -0.161473540877E+04 0.48270E-02 -0.18932E-03 2597 0.243E-02 0.157E-01
RMM: 11 -0.161473503540E+04 0.37337E-03 -0.67393E-04 2445 0.171E-02 0.110E-01
RMM: 12 -0.161473487113E+04 0.16427E-03 -0.23804E-04 2387 0.104E-02 0.600E-02
RMM: 13 -0.161473478079E+04 0.90344E-04 -0.75893E-05 2198 0.563E-03 0.385E-02
RMM: 14 -0.161473475605E+04 0.24735E-04 -0.25590E-05 1598 0.322E-03 0.182E-02
RMM: 15 -0.161473475235E+04 0.36999E-05 -0.10261E-05 1375 0.198E-03
2842 T= 1604. E= -.14736358E+04 F= -.16147348E+04 E0= -.16147660E+04 EK= 0.59507E+02 SP= 0.82E+02 SK= 0.45E-01
Information: wavefunction orthogonal band 1208 0.8987
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161495997623E+04 -0.22522E+00 -0.14599E+00 2420 0.847E-01 0.591E-01
RMM: 2 -0.161501659873E+04 -0.56622E-01 -0.41168E-01 2940 0.321E-01 0.763E-01
RMM: 3 -0.161533060678E+04 -0.31401E+00 -0.65638E-02 2587 0.143E-01 0.328E+00
RMM: 4 -0.161530702785E+04 0.23579E-01 -0.44507E-02 2567 0.109E-01 0.230E+00
RMM: 5 -0.161506054534E+04 0.24648E+00 -0.19931E-02 2488 0.809E-02 0.165E+00
RMM: 6 -0.161500619700E+04 0.54348E-01 -0.10608E-02 2513 0.589E-02 0.422E-01
RMM: 7 -0.161500560258E+04 0.59443E-03 -0.56835E-03 2549 0.419E-02 0.316E-01
RMM: 8 -0.161500998967E+04 -0.43871E-02 -0.28927E-03 2510 0.295E-02 0.378E-01
RMM: 9 -0.161500516901E+04 0.48207E-02 -0.16720E-03 2511 0.220E-02 0.239E-01
RMM: 10 -0.161500349662E+04 0.16724E-02 -0.12528E-03 2545 0.202E-02 0.193E-01
RMM: 11 -0.161500301513E+04 0.48149E-03 -0.62355E-04 2466 0.164E-02 0.114E-01
RMM: 12 -0.161500288272E+04 0.13241E-03 -0.24960E-04 2366 0.107E-02 0.686E-02
RMM: 13 -0.161500280803E+04 0.74693E-04 -0.83166E-05 2220 0.587E-03 0.406E-02
RMM: 14 -0.161500279257E+04 0.15460E-04 -0.30528E-05 1644 0.335E-03 0.225E-02
RMM: 15 -0.161500278903E+04 0.35356E-05 -0.11832E-05 1376 0.214E-03
2843 T= 1599. E= -.14736547E+04 F= -.16150028E+04 E0= -.16150333E+04 EK= 0.59329E+02 SP= 0.82E+02 SK= 0.72E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161552672167E+04 -0.52393E+00 -0.14800E+00 2421 0.849E-01 0.637E-01
RMM: 2 -0.161565353688E+04 -0.12682E+00 -0.41949E-01 2922 0.324E-01 0.160E+00
RMM: 3 -0.161568318901E+04 -0.29652E-01 -0.61681E-02 2627 0.139E-01 0.216E+00
RMM: 4 -0.161569272564E+04 -0.95366E-02 -0.47209E-02 2553 0.112E-01 0.147E+00
RMM: 5 -0.161560703821E+04 0.85687E-01 -0.16948E-02 2459 0.776E-02 0.103E+00
RMM: 6 -0.161558318608E+04 0.23852E-01 -0.67257E-03 2539 0.437E-02 0.764E-01
RMM: 7 -0.161557051118E+04 0.12675E-01 -0.46945E-03 2543 0.383E-02 0.346E-01
RMM: 8 -0.161558195535E+04 -0.11444E-01 -0.38822E-03 2613 0.322E-02 0.484E-01
RMM: 9 -0.161557099442E+04 0.10961E-01 -0.25066E-03 2595 0.260E-02 0.246E-01
RMM: 10 -0.161556947795E+04 0.15165E-02 -0.14050E-03 2528 0.227E-02 0.172E-01
RMM: 11 -0.161556906200E+04 0.41596E-03 -0.57655E-04 2451 0.156E-02 0.104E-01
RMM: 12 -0.161556883723E+04 0.22477E-03 -0.19988E-04 2343 0.933E-03 0.503E-02
RMM: 13 -0.161556879959E+04 0.37637E-04 -0.61116E-05 2016 0.500E-03 0.303E-02
RMM: 14 -0.161556879170E+04 0.78867E-05 -0.23815E-05 1577 0.285E-03
2844 T= 1600. E= -.14736671E+04 F= -.16155688E+04 E0= -.16155980E+04 EK= 0.59359E+02 SP= 0.82E+02 SK= 0.10E+00
Information: wavefunction orthogonal band 1204 0.8926
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161617952670E+04 -0.61073E+00 -0.14836E+00 2421 0.859E-01 0.653E-01
RMM: 2 -0.161630926060E+04 -0.12973E+00 -0.39924E-01 2914 0.321E-01 0.164E+00
RMM: 3 -0.161633446294E+04 -0.25202E-01 -0.60803E-02 2612 0.138E-01 0.217E+00
RMM: 4 -0.161637006551E+04 -0.35603E-01 -0.46012E-02 2536 0.112E-01 0.177E+00
RMM: 5 -0.161636151800E+04 0.85475E-02 -0.23929E-02 2504 0.862E-02 0.200E+00
RMM: 6 -0.161622205308E+04 0.13946E+00 -0.92026E-03 2482 0.558E-02 0.406E-01
RMM: 7 -0.161622458285E+04 -0.25298E-02 -0.59106E-03 2547 0.428E-02 0.424E-01
RMM: 8 -0.161623262003E+04 -0.80372E-02 -0.47976E-03 2601 0.340E-02 0.568E-01
RMM: 9 -0.161622033932E+04 0.12281E-01 -0.27404E-03 2551 0.288E-02 0.269E-01
RMM: 10 -0.161621907079E+04 0.12685E-02 -0.14390E-03 2491 0.241E-02 0.172E-01
RMM: 11 -0.161621901129E+04 0.59499E-04 -0.65818E-04 2466 0.164E-02 0.139E-01
RMM: 12 -0.161621867843E+04 0.33286E-03 -0.25859E-04 2371 0.106E-02 0.627E-02
RMM: 13 -0.161621861564E+04 0.62789E-04 -0.87842E-05 2225 0.594E-03 0.414E-02
RMM: 14 -0.161621859622E+04 0.19428E-04 -0.32392E-05 1661 0.345E-03 0.230E-02
RMM: 15 -0.161621859295E+04 0.32701E-05 -0.12588E-05 1380 0.221E-03
2845 T= 1601. E= -.14736678E+04 F= -.16162186E+04 E0= -.16162470E+04 EK= 0.59387E+02 SP= 0.83E+02 SK= 0.14E+00
Information: wavefunction orthogonal band 1208 0.8991
Information: wavefunction orthogonal band 1210 0.8762
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161685783067E+04 -0.63923E+00 -0.13653E+00 2421 0.824E-01 0.615E-01
RMM: 2 -0.161694149853E+04 -0.83668E-01 -0.36923E-01 2927 0.310E-01 0.133E+00
RMM: 3 -0.161704558706E+04 -0.10409E+00 -0.55949E-02 2598 0.133E-01 0.242E+00
RMM: 4 -0.161725230112E+04 -0.20671E+00 -0.41073E-02 2533 0.107E-01 0.284E+00
RMM: 5 -0.161692265364E+04 0.32965E+00 -0.17940E-02 2487 0.776E-02 0.890E-01
RMM: 6 -0.161690128172E+04 0.21372E-01 -0.96010E-03 2533 0.539E-02 0.491E-01
RMM: 7 -0.161689897426E+04 0.23075E-02 -0.36187E-03 2457 0.369E-02 0.411E-01
RMM: 8 -0.161690448816E+04 -0.55139E-02 -0.39339E-03 2612 0.312E-02 0.475E-01
RMM: 9 -0.161689650505E+04 0.79831E-02 -0.23605E-03 2568 0.262E-02 0.243E-01
RMM: 10 -0.161689546216E+04 0.10429E-02 -0.12038E-03 2495 0.216E-02 0.205E-01
RMM: 11 -0.161689505749E+04 0.40467E-03 -0.60861E-04 2459 0.163E-02 0.104E-01
RMM: 12 -0.161689493434E+04 0.12315E-03 -0.20994E-04 2342 0.980E-03 0.664E-02
RMM: 13 -0.161689487672E+04 0.57627E-04 -0.70660E-05 2155 0.546E-03 0.341E-02
RMM: 14 -0.161689486623E+04 0.10488E-04 -0.24778E-05 1583 0.300E-03 0.199E-02
RMM: 15 -0.161689486424E+04 0.19854E-05 -0.11222E-05 1381 0.194E-03
2846 T= 1599. E= -.14736841E+04 F= -.16168949E+04 E0= -.16169230E+04 EK= 0.59327E+02 SP= 0.84E+02 SK= 0.19E+00
Information: wavefunction orthogonal band 1209 0.8928
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161738799442E+04 -0.49313E+00 -0.12345E+00 2420 0.783E-01 0.586E-01
RMM: 2 -0.161743611429E+04 -0.48120E-01 -0.34885E-01 2932 0.298E-01 0.811E-01
RMM: 3 -0.161777419092E+04 -0.33808E+00 -0.60505E-02 2569 0.137E-01 0.348E+00
RMM: 4 -0.161755135233E+04 0.22284E+00 -0.38098E-02 2516 0.108E-01 0.257E+00
RMM: 5 -0.161754795674E+04 0.33956E-02 -0.23420E-02 2534 0.856E-02 0.150E+00
RMM: 6 -0.161743080200E+04 0.11715E+00 -0.84678E-03 2470 0.534E-02 0.438E-01
RMM: 7 -0.161742635770E+04 0.44443E-02 -0.45332E-03 2512 0.392E-02 0.317E-01
RMM: 8 -0.161743419499E+04 -0.78373E-02 -0.35619E-03 2561 0.304E-02 0.426E-01
RMM: 9 -0.161742529226E+04 0.89027E-02 -0.20842E-03 2537 0.246E-02 0.244E-01
RMM: 10 -0.161742418446E+04 0.11078E-02 -0.12311E-03 2523 0.208E-02 0.178E-01
RMM: 11 -0.161742403534E+04 0.14912E-03 -0.68174E-04 2480 0.168E-02 0.126E-01
RMM: 12 -0.161742375639E+04 0.27894E-03 -0.26763E-04 2370 0.109E-02 0.644E-02
RMM: 13 -0.161742369853E+04 0.57862E-04 -0.79350E-05 2214 0.597E-03 0.322E-02
RMM: 14 -0.161742368974E+04 0.87877E-05 -0.29001E-05 1636 0.313E-03
2847 T= 1591. E= -.14737056E+04 F= -.16174237E+04 E0= -.16174524E+04 EK= 0.59021E+02 SP= 0.84E+02 SK= 0.24E+00
Information: wavefunction orthogonal band 1204 0.8956
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161750086427E+04 -0.77166E-01 -0.11994E+00 2421 0.781E-01 0.609E-01
RMM: 2 -0.161756599541E+04 -0.65131E-01 -0.31870E-01 2904 0.293E-01 0.125E+00
RMM: 3 -0.161772493520E+04 -0.15894E+00 -0.54014E-02 2563 0.131E-01 0.256E+00
RMM: 4 -0.161780434570E+04 -0.79411E-01 -0.44309E-02 2542 0.109E-01 0.315E+00
RMM: 5 -0.161763358136E+04 0.17076E+00 -0.26317E-02 2536 0.876E-02 0.130E+00
RMM: 6 -0.161753690810E+04 0.96673E-01 -0.93955E-03 2468 0.578E-02 0.388E-01
RMM: 7 -0.161753529272E+04 0.16154E-02 -0.53682E-03 2551 0.395E-02 0.371E-01
RMM: 8 -0.161754261557E+04 -0.73229E-02 -0.33195E-03 2536 0.307E-02 0.402E-01
RMM: 9 -0.161753424972E+04 0.83659E-02 -0.19747E-03 2529 0.238E-02 0.248E-01
RMM: 10 -0.161753303588E+04 0.12138E-02 -0.10326E-03 2483 0.201E-02 0.160E-01
RMM: 11 -0.161753277609E+04 0.25980E-03 -0.53701E-04 2461 0.152E-02 0.126E-01
RMM: 12 -0.161753259961E+04 0.17648E-03 -0.20979E-04 2328 0.999E-03 0.598E-02
RMM: 13 -0.161753254778E+04 0.51833E-04 -0.78365E-05 2182 0.558E-03 0.378E-02
RMM: 14 -0.161753254496E+04 0.28197E-05 -0.28858E-05 1618 0.317E-03
2848 T= 1570. E= -.14737070E+04 F= -.16175325E+04 E0= -.16175612E+04 EK= 0.58234E+02 SP= 0.85E+02 SK= 0.28E+00
Information: wavefunction orthogonal band 1206 0.8723
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161711805385E+04 0.41449E+00 -0.12545E+00 2420 0.800E-01 0.604E-01
RMM: 2 -0.161739776284E+04 -0.27971E+00 -0.34127E-01 2891 0.305E-01 0.304E+00
RMM: 3 -0.161717586903E+04 0.22189E+00 -0.56856E-02 2557 0.137E-01 0.104E+00
RMM: 4 -0.161731363313E+04 -0.13776E+00 -0.30121E-02 2664 0.877E-02 0.179E+00
RMM: 5 -0.161716756367E+04 0.14607E+00 -0.12408E-02 2475 0.608E-02 0.764E-01
RMM: 6 -0.161716239309E+04 0.51706E-02 -0.89588E-03 2574 0.468E-02 0.545E-01
RMM: 7 -0.161715447882E+04 0.79143E-02 -0.40871E-03 2498 0.363E-02 0.349E-01
RMM: 8 -0.161715516361E+04 -0.68479E-03 -0.25984E-03 2516 0.294E-02 0.318E-01
RMM: 9 -0.161715424061E+04 0.92299E-03 -0.19867E-03 2552 0.238E-02 0.299E-01
RMM: 10 -0.161715163638E+04 0.26042E-02 -0.10577E-03 2514 0.189E-02 0.170E-01
RMM: 11 -0.161715098467E+04 0.65171E-03 -0.43362E-04 2439 0.136E-02 0.993E-02
RMM: 12 -0.161715083452E+04 0.15015E-03 -0.16117E-04 2302 0.850E-03 0.480E-02
RMM: 13 -0.161715079123E+04 0.43283E-04 -0.50504E-05 1941 0.458E-03 0.251E-02
RMM: 14 -0.161715078803E+04 0.32059E-05 -0.22321E-05 1531 0.266E-03
2849 T= 1535. E= -.14736825E+04 F= -.16171508E+04 E0= -.16171752E+04 EK= 0.56933E+02 SP= 0.86E+02 SK= 0.31E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161648891528E+04 0.66188E+00 -0.12637E+00 2420 0.804E-01 0.577E-01
RMM: 2 -0.161677550179E+04 -0.28659E+00 -0.34849E-01 2907 0.305E-01 0.291E+00
RMM: 3 -0.161654270279E+04 0.23280E+00 -0.55241E-02 2567 0.134E-01 0.102E+00
RMM: 4 -0.161681776668E+04 -0.27506E+00 -0.44462E-02 2572 0.107E-01 0.287E+00
RMM: 5 -0.161658126803E+04 0.23650E+00 -0.21111E-02 2496 0.797E-02 0.101E+00
RMM: 6 -0.161652700387E+04 0.54264E-01 -0.90544E-03 2495 0.546E-02 0.369E-01
RMM: 7 -0.161652558284E+04 0.14210E-02 -0.49256E-03 2542 0.386E-02 0.346E-01
RMM: 8 -0.161652756660E+04 -0.19838E-02 -0.24210E-03 2470 0.294E-02 0.351E-01
RMM: 9 -0.161652668531E+04 0.88129E-03 -0.18408E-03 2552 0.226E-02 0.306E-01
RMM: 10 -0.161652368592E+04 0.29994E-02 -0.11463E-03 2542 0.191E-02 0.166E-01
RMM: 11 -0.161652314100E+04 0.54492E-03 -0.43993E-04 2434 0.140E-02 0.933E-02
RMM: 12 -0.161652302939E+04 0.11161E-03 -0.15142E-04 2300 0.820E-03 0.492E-02
RMM: 13 -0.161652299705E+04 0.32343E-04 -0.54040E-05 1924 0.449E-03 0.257E-02
RMM: 14 -0.161652299111E+04 0.59426E-05 -0.20275E-05 1518 0.269E-03
2850 T= 1493. E= -.14736548E+04 F= -.16165230E+04 E0= -.16165402E+04 EK= 0.55380E+02 SP= 0.87E+02 SK= 0.32E+00
Information: wavefunction orthogonal band 1209 0.8992
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161596332309E+04 0.55967E+00 -0.12338E+00 2420 0.794E-01 0.551E-01
RMM: 2 -0.161606761339E+04 -0.10429E+00 -0.33303E-01 2906 0.297E-01 0.157E+00
RMM: 3 -0.161606922114E+04 -0.16077E-02 -0.50013E-02 2603 0.126E-01 0.165E+00
RMM: 4 -0.161641579259E+04 -0.34657E+00 -0.40615E-02 2515 0.106E-01 0.388E+00
RMM: 5 -0.161601271290E+04 0.40308E+00 -0.21332E-02 2488 0.851E-02 0.664E-01
RMM: 6 -0.161600997900E+04 0.27339E-02 -0.78260E-03 2499 0.556E-02 0.514E-01
RMM: 7 -0.161600051202E+04 0.94670E-02 -0.38281E-03 2538 0.330E-02 0.367E-01
RMM: 8 -0.161599871356E+04 0.17985E-02 -0.19001E-03 2469 0.271E-02 0.260E-01
RMM: 9 -0.161599908472E+04 -0.37116E-03 -0.16048E-03 2556 0.229E-02 0.246E-01
RMM: 10 -0.161600161434E+04 -0.25296E-02 -0.16004E-03 2645 0.202E-02 0.275E-01
RMM: 11 -0.161599790441E+04 0.37099E-02 -0.99070E-04 2579 0.165E-02 0.132E-01
RMM: 12 -0.161599733667E+04 0.56774E-03 -0.27853E-04 2339 0.108E-02 0.604E-02
RMM: 13 -0.161599727460E+04 0.62072E-04 -0.74942E-05 2140 0.574E-03 0.247E-02
RMM: 14 -0.161599726520E+04 0.93941E-05 -0.25299E-05 1602 0.293E-03
2851 T= 1455. E= -.14736253E+04 F= -.16159973E+04 E0= -.16160097E+04 EK= 0.53963E+02 SP= 0.88E+02 SK= 0.31E+00
Information: wavefunction orthogonal band 1202 0.8966
Information: wavefunction orthogonal band 1210 0.8829
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161584075206E+04 0.15652E+00 -0.11528E+00 2420 0.768E-01 0.551E-01
RMM: 2 -0.161642998226E+04 -0.58923E+00 -0.33015E-01 2854 0.294E-01 0.423E+00
RMM: 3 -0.161588577413E+04 0.54421E+00 -0.66143E-02 2520 0.146E-01 0.952E-01
RMM: 4 -0.161623687488E+04 -0.35110E+00 -0.53690E-02 2593 0.116E-01 0.323E+00
RMM: 5 -0.161598958131E+04 0.24729E+00 -0.33403E-02 2534 0.949E-02 0.157E+00
RMM: 6 -0.161587413321E+04 0.11545E+00 -0.12173E-02 2462 0.678E-02 0.340E-01
RMM: 7 -0.161587476406E+04 -0.63085E-03 -0.61076E-03 2561 0.421E-02 0.332E-01
RMM: 8 -0.161588524598E+04 -0.10482E-01 -0.39128E-03 2537 0.322E-02 0.518E-01
RMM: 9 -0.161587367160E+04 0.11574E-01 -0.18701E-03 2490 0.244E-02 0.206E-01
RMM: 10 -0.161587334877E+04 0.32282E-03 -0.13649E-03 2549 0.205E-02 0.165E-01
RMM: 11 -0.161587260286E+04 0.74591E-03 -0.52332E-04 2450 0.147E-02 0.837E-02
RMM: 12 -0.161587253291E+04 0.69948E-04 -0.17705E-04 2329 0.859E-03 0.542E-02
RMM: 13 -0.161587245774E+04 0.75177E-04 -0.69600E-05 2079 0.490E-03 0.346E-02
RMM: 14 -0.161587243222E+04 0.25521E-04 -0.25613E-05 1610 0.309E-03 0.171E-02
RMM: 15 -0.161587242886E+04 0.33565E-05 -0.10570E-05 1376 0.202E-03
2852 T= 1428. E= -.14736221E+04 F= -.16158724E+04 E0= -.16158840E+04 EK= 0.52980E+02 SP= 0.89E+02 SK= 0.27E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161615290479E+04 -0.28047E+00 -0.11513E+00 2421 0.758E-01 0.542E-01
RMM: 2 -0.161629481019E+04 -0.14191E+00 -0.33380E-01 2912 0.288E-01 0.204E+00
RMM: 3 -0.161623428006E+04 0.60530E-01 -0.48754E-02 2601 0.125E-01 0.142E+00
RMM: 4 -0.161622039734E+04 0.13883E-01 -0.22247E-02 2549 0.861E-02 0.114E+00
RMM: 5 -0.161623809324E+04 -0.17696E-01 -0.10564E-02 2481 0.593E-02 0.129E+00
RMM: 6 -0.161621034536E+04 0.27748E-01 -0.64545E-03 2535 0.418E-02 0.619E-01
RMM: 7 -0.161618795389E+04 0.22391E-01 -0.27561E-03 2474 0.316E-02 0.251E-01
RMM: 8 -0.161618819181E+04 -0.23792E-03 -0.17439E-03 2503 0.249E-02 0.238E-01
RMM: 9 -0.161618943616E+04 -0.12443E-02 -0.13498E-03 2540 0.214E-02 0.212E-01
RMM: 10 -0.161618971819E+04 -0.28203E-03 -0.11540E-03 2605 0.167E-02 0.250E-01
RMM: 11 -0.161618742104E+04 0.22972E-02 -0.64748E-04 2527 0.144E-02 0.112E-01
RMM: 12 -0.161618710911E+04 0.31192E-03 -0.17957E-04 2311 0.883E-03 0.512E-02
RMM: 13 -0.161618707666E+04 0.32446E-04 -0.56284E-05 1922 0.474E-03 0.244E-02
RMM: 14 -0.161618707238E+04 0.42827E-05 -0.20879E-05 1539 0.269E-03
2853 T= 1415. E= -.14736379E+04 F= -.16161871E+04 E0= -.16161998E+04 EK= 0.52492E+02 SP= 0.90E+02 SK= 0.23E+00
Information: wavefunction orthogonal band 1209 0.8966
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161669946692E+04 -0.51239E+00 -0.11612E+00 2420 0.770E-01 0.569E-01
RMM: 2 -0.161673536784E+04 -0.35901E-01 -0.32197E-01 2919 0.286E-01 0.510E-01
RMM: 3 -0.161739390240E+04 -0.65853E+00 -0.71168E-02 2580 0.144E-01 0.489E+00
RMM: 4 -0.161680598109E+04 0.58792E+00 -0.36592E-02 2466 0.113E-01 0.182E+00
RMM: 5 -0.161679391161E+04 0.12069E-01 -0.15221E-02 2502 0.756E-02 0.119E+00
RMM: 6 -0.161675153726E+04 0.42374E-01 -0.86285E-03 2587 0.468E-02 0.594E-01
RMM: 7 -0.161673491108E+04 0.16626E-01 -0.42170E-03 2487 0.382E-02 0.329E-01
RMM: 8 -0.161673340210E+04 0.15090E-02 -0.13464E-03 2419 0.240E-02 0.199E-01
RMM: 9 -0.161673402279E+04 -0.62069E-03 -0.84803E-04 2456 0.186E-02 0.179E-01
RMM: 10 -0.161673788223E+04 -0.38594E-02 -0.15472E-03 2744 0.181E-02 0.317E-01
RMM: 11 -0.161673333922E+04 0.45430E-02 -0.11062E-03 2665 0.175E-02 0.137E-01
RMM: 12 -0.161673301930E+04 0.31993E-03 -0.34558E-04 2411 0.114E-02 0.604E-02
RMM: 13 -0.161673295776E+04 0.61539E-04 -0.86284E-05 2229 0.604E-03 0.331E-02
RMM: 14 -0.161673293916E+04 0.18594E-04 -0.38777E-05 1706 0.338E-03 0.222E-02
RMM: 15 -0.161673293423E+04 0.49309E-05 -0.11620E-05 1385 0.214E-03
2854 T= 1410. E= -.14736567E+04 F= -.16167329E+04 E0= -.16167474E+04 EK= 0.52310E+02 SP= 0.91E+02 SK= 0.18E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161719907866E+04 -0.46614E+00 -0.12445E+00 2420 0.799E-01 0.600E-01
RMM: 2 -0.161724585786E+04 -0.46779E-01 -0.33894E-01 2921 0.296E-01 0.602E-01
RMM: 3 -0.161768043864E+04 -0.43458E+00 -0.68198E-02 2565 0.142E-01 0.336E+00
RMM: 4 -0.161737954116E+04 0.30090E+00 -0.38958E-02 2477 0.112E-01 0.175E+00
RMM: 5 -0.161735789881E+04 0.21642E-01 -0.19679E-02 2576 0.757E-02 0.231E+00
RMM: 6 -0.161724104643E+04 0.11685E+00 -0.11150E-02 2504 0.597E-02 0.588E-01
RMM: 7 -0.161723564651E+04 0.53999E-02 -0.57759E-03 2533 0.434E-02 0.293E-01
RMM: 8 -0.161723563460E+04 0.11914E-04 -0.18391E-03 2486 0.258E-02 0.247E-01
RMM: 9 -0.161723872762E+04 -0.30930E-02 -0.17148E-03 2566 0.219E-02 0.330E-01
RMM: 10 -0.161723575039E+04 0.29772E-02 -0.12662E-03 2583 0.188E-02 0.210E-01
RMM: 11 -0.161723482608E+04 0.92430E-03 -0.81950E-04 2539 0.175E-02 0.150E-01
RMM: 12 -0.161723438477E+04 0.44131E-03 -0.38831E-04 2459 0.129E-02 0.744E-02
RMM: 13 -0.161723429385E+04 0.90916E-04 -0.11258E-04 2308 0.714E-03 0.385E-02
RMM: 14 -0.161723427185E+04 0.22002E-04 -0.39063E-05 1718 0.370E-03 0.287E-02
RMM: 15 -0.161723425885E+04 0.13003E-04 -0.15008E-05 1387 0.246E-03 0.182E-02
RMM: 16 -0.161723425679E+04 0.20623E-05 -0.83483E-06 1374 0.181E-03
2855 T= 1406. E= -.14736703E+04 F= -.16172343E+04 E0= -.16172497E+04 EK= 0.52169E+02 SP= 0.91E+02 SK= 0.14E+00
Information: wavefunction orthogonal band 1206 0.8609
Information: wavefunction orthogonal band 1207 0.8787
Information: wavefunction orthogonal band 1208 0.8805
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161746838642E+04 -0.23413E+00 -0.11941E+00 2421 0.796E-01 0.594E-01
RMM: 2 -0.161752592154E+04 -0.57535E-01 -0.30300E-01 2903 0.290E-01 0.103E+00
RMM: 3 -0.161772289823E+04 -0.19698E+00 -0.54184E-02 2605 0.129E-01 0.286E+00
RMM: 4 -0.161781951124E+04 -0.96613E-01 -0.35580E-02 2517 0.103E-01 0.284E+00
RMM: 5 -0.161751607624E+04 0.30343E+00 -0.14840E-02 2478 0.736E-02 0.765E-01
RMM: 6 -0.161750953586E+04 0.65404E-02 -0.81073E-03 2571 0.481E-02 0.528E-01
RMM: 7 -0.161750179402E+04 0.77418E-02 -0.31660E-03 2469 0.337E-02 0.327E-01
RMM: 8 -0.161750402956E+04 -0.22355E-02 -0.20082E-03 2505 0.253E-02 0.313E-01
RMM: 9 -0.161750299079E+04 0.10388E-02 -0.16935E-03 2563 0.217E-02 0.282E-01
RMM: 10 -0.161750090160E+04 0.20892E-02 -0.13333E-03 2576 0.206E-02 0.201E-01
RMM: 11 -0.161750027136E+04 0.63025E-03 -0.72749E-04 2506 0.170E-02 0.129E-01
RMM: 12 -0.161749996725E+04 0.30411E-03 -0.27707E-04 2400 0.111E-02 0.623E-02
RMM: 13 -0.161749989341E+04 0.73843E-04 -0.83038E-05 2216 0.599E-03 0.334E-02
RMM: 14 -0.161749987940E+04 0.14004E-04 -0.30231E-05 1634 0.334E-03 0.221E-02
RMM: 15 -0.161749987593E+04 0.34728E-05 -0.13295E-05 1391 0.221E-03
2856 T= 1399. E= -.14736663E+04 F= -.16174999E+04 E0= -.16175138E+04 EK= 0.51892E+02 SP= 0.92E+02 SK= 0.11E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161749993401E+04 -0.54611E-04 -0.11834E+00 2421 0.789E-01 0.627E-01
RMM: 2 -0.161761630244E+04 -0.11637E+00 -0.31160E-01 2905 0.291E-01 0.185E+00
RMM: 3 -0.161763978807E+04 -0.23486E-01 -0.52889E-02 2585 0.130E-01 0.205E+00
RMM: 4 -0.161775531323E+04 -0.11553E+00 -0.35099E-02 2536 0.101E-01 0.267E+00
RMM: 5 -0.161757302172E+04 0.18229E+00 -0.17167E-02 2498 0.737E-02 0.963E-01
RMM: 6 -0.161754782067E+04 0.25201E-01 -0.91960E-03 2531 0.528E-02 0.560E-01
RMM: 7 -0.161753309799E+04 0.14723E-01 -0.35366E-03 2478 0.351E-02 0.307E-01
RMM: 8 -0.161753550028E+04 -0.24023E-02 -0.20664E-03 2503 0.264E-02 0.329E-01
RMM: 9 -0.161753467775E+04 0.82253E-03 -0.16217E-03 2571 0.207E-02 0.275E-01
RMM: 10 -0.161753242229E+04 0.22555E-02 -0.11640E-03 2548 0.196E-02 0.180E-01
RMM: 11 -0.161753192130E+04 0.50099E-03 -0.58796E-04 2486 0.153E-02 0.117E-01
RMM: 12 -0.161753175138E+04 0.16992E-03 -0.22295E-04 2371 0.100E-02 0.611E-02
RMM: 13 -0.161753167328E+04 0.78102E-04 -0.71277E-05 2175 0.563E-03 0.292E-02
RMM: 14 -0.161753166762E+04 0.56553E-05 -0.26647E-05 1604 0.306E-03
2857 T= 1387. E= -.14736651E+04 F= -.16175317E+04 E0= -.16175425E+04 EK= 0.51468E+02 SP= 0.92E+02 SK= 0.70E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161739986355E+04 0.13181E+00 -0.11915E+00 2420 0.793E-01 0.585E-01
RMM: 2 -0.161753221287E+04 -0.13235E+00 -0.30795E-01 2913 0.292E-01 0.177E+00
RMM: 3 -0.161750589648E+04 0.26316E-01 -0.50054E-02 2616 0.125E-01 0.180E+00
RMM: 4 -0.161757571524E+04 -0.69819E-01 -0.41592E-02 2523 0.106E-01 0.201E+00
RMM: 5 -0.161760353815E+04 -0.27823E-01 -0.23993E-02 2527 0.840E-02 0.194E+00
RMM: 6 -0.161743798284E+04 0.16556E+00 -0.98078E-03 2484 0.567E-02 0.477E-01
RMM: 7 -0.161743391595E+04 0.40669E-02 -0.51744E-03 2554 0.398E-02 0.302E-01
RMM: 8 -0.161744400982E+04 -0.10094E-01 -0.39717E-03 2580 0.307E-02 0.539E-01
RMM: 9 -0.161743208821E+04 0.11922E-01 -0.20948E-03 2522 0.252E-02 0.194E-01
RMM: 10 -0.161743165699E+04 0.43122E-03 -0.91887E-04 2450 0.197E-02 0.164E-01
RMM: 11 -0.161743150397E+04 0.15301E-03 -0.55166E-04 2484 0.147E-02 0.121E-01
RMM: 12 -0.161743126674E+04 0.23723E-03 -0.19847E-04 2342 0.960E-03 0.443E-02
RMM: 13 -0.161743124431E+04 0.22437E-04 -0.83183E-05 2218 0.516E-03 0.328E-02
RMM: 14 -0.161743121933E+04 0.24975E-04 -0.28428E-05 1634 0.314E-03 0.228E-02
RMM: 15 -0.161743120815E+04 0.11180E-04 -0.11258E-05 1377 0.208E-03 0.134E-02
RMM: 16 -0.161743120703E+04 0.11238E-05 -0.54649E-06 1369 0.148E-03
2858 T= 1375. E= -.14736540E+04 F= -.16174312E+04 E0= -.16174401E+04 EK= 0.51021E+02 SP= 0.93E+02 SK= 0.40E-01
Information: wavefunction orthogonal band 1205 0.8909
Information: wavefunction orthogonal band 1209 0.8942
Information: wavefunction orthogonal band 1210 0.8880
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161735388149E+04 0.77327E-01 -0.11904E+00 2420 0.795E-01 0.518E-01
RMM: 2 -0.161740294338E+04 -0.49062E-01 -0.29894E-01 2908 0.290E-01 0.938E-01
RMM: 3 -0.161754856806E+04 -0.14562E+00 -0.49011E-02 2632 0.124E-01 0.252E+00
RMM: 4 -0.161739316449E+04 0.15540E+00 -0.17124E-02 2475 0.819E-02 0.784E-01
RMM: 5 -0.161740190791E+04 -0.87434E-02 -0.76086E-03 2495 0.543E-02 0.900E-01
RMM: 6 -0.161740442361E+04 -0.25157E-02 -0.43157E-03 2542 0.337E-02 0.621E-01
RMM: 7 -0.161738970092E+04 0.14723E-01 -0.28821E-03 2568 0.271E-02 0.356E-01
RMM: 8 -0.161738559973E+04 0.41012E-02 -0.13702E-03 2483 0.228E-02 0.219E-01
RMM: 9 -0.161738553714E+04 0.62589E-04 -0.10031E-03 2493 0.205E-02 0.176E-01
RMM: 10 -0.161738665154E+04 -0.11144E-02 -0.91060E-04 2584 0.171E-02 0.160E-01
RMM: 11 -0.161738604892E+04 0.60262E-03 -0.62791E-04 2564 0.127E-02 0.159E-01
RMM: 12 -0.161738502924E+04 0.10197E-02 -0.24273E-04 2368 0.949E-03 0.620E-02
RMM: 13 -0.161738493288E+04 0.96360E-04 -0.66176E-05 2107 0.526E-03 0.268E-02
RMM: 14 -0.161738492393E+04 0.89530E-05 -0.21159E-05 1549 0.272E-03
2859 T= 1368. E= -.14736373E+04 F= -.16173849E+04 E0= -.16173941E+04 EK= 0.50740E+02 SP= 0.93E+02 SK= 0.17E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161756509264E+04 -0.18016E+00 -0.11773E+00 2420 0.790E-01 0.534E-01
RMM: 2 -0.161759629237E+04 -0.31200E-01 -0.29192E-01 2916 0.288E-01 0.423E-01
RMM: 3 -0.161818871733E+04 -0.59242E+00 -0.66099E-02 2582 0.139E-01 0.449E+00
RMM: 4 -0.161765654524E+04 0.53217E+00 -0.33138E-02 2461 0.107E-01 0.153E+00
RMM: 5 -0.161766010770E+04 -0.35625E-02 -0.15612E-02 2496 0.753E-02 0.136E+00
RMM: 6 -0.161761283144E+04 0.47276E-01 -0.86054E-03 2570 0.469E-02 0.613E-01
RMM: 7 -0.161759781735E+04 0.15014E-01 -0.41609E-03 2483 0.384E-02 0.328E-01
RMM: 8 -0.161760142107E+04 -0.36037E-02 -0.25341E-03 2506 0.287E-02 0.400E-01
RMM: 9 -0.161759830492E+04 0.31161E-02 -0.18463E-03 2547 0.227E-02 0.265E-01
RMM: 10 -0.161759575029E+04 0.25546E-02 -0.10839E-03 2501 0.201E-02 0.161E-01
RMM: 11 -0.161759563168E+04 0.11861E-03 -0.58817E-04 2470 0.157E-02 0.112E-01
RMM: 12 -0.161759540681E+04 0.22487E-03 -0.23048E-04 2395 0.103E-02 0.558E-02
RMM: 13 -0.161759533291E+04 0.73898E-04 -0.69985E-05 2134 0.522E-03 0.313E-02
RMM: 14 -0.161759531333E+04 0.19585E-04 -0.24374E-05 1563 0.299E-03 0.144E-02
RMM: 15 -0.161759531468E+04 -0.13475E-05 -0.86603E-06 1376 0.179E-03
2860 T= 1370. E= -.14736315E+04 F= -.16175953E+04 E0= -.16176071E+04 EK= 0.50817E+02 SP= 0.93E+02 SK= 0.32E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161813915609E+04 -0.54384E+00 -0.11926E+00 2421 0.792E-01 0.538E-01
RMM: 2 -0.161816882372E+04 -0.29668E-01 -0.29596E-01 2915 0.290E-01 0.407E-01
RMM: 3 -0.161855581951E+04 -0.38700E+00 -0.65372E-02 2591 0.139E-01 0.373E+00
RMM: 4 -0.161826861557E+04 0.28720E+00 -0.30890E-02 2487 0.100E-01 0.179E+00
RMM: 5 -0.161817235126E+04 0.96264E-01 -0.13059E-02 2477 0.707E-02 0.447E-01
RMM: 6 -0.161819801830E+04 -0.25667E-01 -0.77485E-03 2556 0.470E-02 0.890E-01
RMM: 7 -0.161817638744E+04 0.21631E-01 -0.36026E-03 2559 0.290E-02 0.476E-01
RMM: 8 -0.161817041943E+04 0.59680E-02 -0.14795E-03 2454 0.242E-02 0.181E-01
RMM: 9 -0.161817577023E+04 -0.53508E-02 -0.20323E-03 2653 0.229E-02 0.357E-01
RMM: 10 -0.161817084327E+04 0.49270E-02 -0.14772E-03 2628 0.202E-02 0.167E-01
RMM: 11 -0.161816995022E+04 0.89305E-03 -0.60349E-04 2493 0.149E-02 0.967E-02
RMM: 12 -0.161816969653E+04 0.25369E-03 -0.21790E-04 2380 0.918E-03 0.547E-02
RMM: 13 -0.161816959852E+04 0.98012E-04 -0.56425E-05 1999 0.501E-03 0.246E-02
RMM: 14 -0.161816958780E+04 0.10718E-04 -0.19785E-05 1502 0.267E-03 0.135E-02
RMM: 15 -0.161816958748E+04 0.32557E-06 -0.74275E-06 1371 0.166E-03
2861 T= 1384. E= -.14736483E+04 F= -.16181696E+04 E0= -.16181848E+04 EK= 0.51343E+02 SP= 0.93E+02 SK= 0.13E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161897948843E+04 -0.80990E+00 -0.12491E+00 2420 0.809E-01 0.586E-01
RMM: 2 -0.161902438328E+04 -0.44895E-01 -0.31932E-01 2923 0.298E-01 0.795E-01
RMM: 3 -0.161935345360E+04 -0.32907E+00 -0.58813E-02 2590 0.135E-01 0.361E+00
RMM: 4 -0.161909360801E+04 0.25985E+00 -0.34102E-02 2489 0.107E-01 0.195E+00
RMM: 5 -0.161909152851E+04 0.20795E-02 -0.16197E-02 2486 0.768E-02 0.135E+00
RMM: 6 -0.161902516769E+04 0.66361E-01 -0.74339E-03 2529 0.471E-02 0.529E-01
RMM: 7 -0.161901342241E+04 0.11745E-01 -0.35042E-03 2464 0.371E-02 0.321E-01
RMM: 8 -0.161901286116E+04 0.56125E-03 -0.14371E-03 2429 0.246E-02 0.188E-01
RMM: 9 -0.161901752331E+04 -0.46622E-02 -0.18848E-03 2625 0.224E-02 0.322E-01
RMM: 10 -0.161901323498E+04 0.42883E-02 -0.13129E-03 2596 0.189E-02 0.175E-01
RMM: 11 -0.161901248326E+04 0.75171E-03 -0.58522E-04 2484 0.152E-02 0.121E-01
RMM: 12 -0.161901220430E+04 0.27897E-03 -0.20634E-04 2318 0.959E-03 0.550E-02
RMM: 13 -0.161901215761E+04 0.46688E-04 -0.59776E-05 2050 0.509E-03 0.264E-02
RMM: 14 -0.161901214678E+04 0.10830E-04 -0.21283E-05 1531 0.272E-03 0.153E-02
RMM: 15 -0.161901214565E+04 0.11251E-05 -0.75997E-06 1374 0.170E-03
2862 T= 1408. E= -.14736782E+04 F= -.16190121E+04 E0= -.16190295E+04 EK= 0.52223E+02 SP= 0.93E+02 SK= 0.48E-02
Information: wavefunction orthogonal band 1208 0.8890
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161977588492E+04 -0.76374E+00 -0.13696E+00 2421 0.845E-01 0.627E-01
RMM: 2 -0.161985057252E+04 -0.74688E-01 -0.34781E-01 2912 0.313E-01 0.115E+00
RMM: 3 -0.162001679287E+04 -0.16622E+00 -0.59130E-02 2610 0.136E-01 0.272E+00
RMM: 4 -0.162012126315E+04 -0.10447E+00 -0.38803E-02 2512 0.109E-01 0.292E+00
RMM: 5 -0.161982429811E+04 0.29697E+00 -0.15242E-02 2474 0.751E-02 0.823E-01
RMM: 6 -0.161981852600E+04 0.57721E-02 -0.83620E-03 2513 0.540E-02 0.444E-01
RMM: 7 -0.161981817961E+04 0.34639E-03 -0.43889E-03 2548 0.347E-02 0.411E-01
RMM: 8 -0.161981582703E+04 0.23526E-02 -0.24840E-03 2511 0.271E-02 0.299E-01
RMM: 9 -0.161981636944E+04 -0.54240E-03 -0.18629E-03 2558 0.221E-02 0.306E-01
RMM: 10 -0.161981224809E+04 0.41213E-02 -0.13201E-03 2541 0.220E-02 0.176E-01
RMM: 11 -0.161981209107E+04 0.15702E-03 -0.65938E-04 2474 0.168E-02 0.126E-01
RMM: 12 -0.161981187510E+04 0.21596E-03 -0.24568E-04 2326 0.106E-02 0.677E-02
RMM: 13 -0.161981181147E+04 0.63628E-04 -0.75979E-05 2177 0.582E-03 0.337E-02
RMM: 14 -0.161981180072E+04 0.10752E-04 -0.28513E-05 1625 0.327E-03 0.194E-02
RMM: 15 -0.161981180015E+04 0.57365E-06 -0.11932E-05 1381 0.211E-03
2863 T= 1433. E= -.14737052E+04 F= -.16198118E+04 E0= -.16198269E+04 EK= 0.53145E+02 SP= 0.93E+02 SK= 0.13E-01
Information: wavefunction orthogonal band 1202 0.8893
Information: wavefunction orthogonal band 1210 0.8931
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162022170489E+04 -0.40990E+00 -0.14740E+00 2420 0.878E-01 0.658E-01
RMM: 2 -0.162029318738E+04 -0.71482E-01 -0.36765E-01 2898 0.326E-01 0.107E+00
RMM: 3 -0.162062237680E+04 -0.32919E+00 -0.69835E-02 2615 0.145E-01 0.360E+00
RMM: 4 -0.162045974422E+04 0.16263E+00 -0.53669E-02 2513 0.124E-01 0.191E+00
RMM: 5 -0.162047583389E+04 -0.16090E-01 -0.28289E-02 2518 0.910E-02 0.290E+00
RMM: 6 -0.162026479216E+04 0.21104E+00 -0.15777E-02 2501 0.722E-02 0.564E-01
RMM: 7 -0.162026184649E+04 0.29457E-02 -0.58859E-03 2490 0.481E-02 0.355E-01
RMM: 8 -0.162026447525E+04 -0.26288E-02 -0.26262E-03 2506 0.295E-02 0.334E-01
RMM: 9 -0.162026435765E+04 0.11760E-03 -0.23368E-03 2572 0.246E-02 0.309E-01
RMM: 10 -0.162026089792E+04 0.34597E-02 -0.15948E-03 2560 0.226E-02 0.215E-01
RMM: 11 -0.162026031395E+04 0.58397E-03 -0.75903E-04 2479 0.178E-02 0.146E-01
RMM: 12 -0.162025995666E+04 0.35729E-03 -0.32397E-04 2403 0.120E-02 0.788E-02
RMM: 13 -0.162025988932E+04 0.67340E-04 -0.10819E-04 2286 0.705E-03 0.402E-02
RMM: 14 -0.162025986726E+04 0.22061E-04 -0.39607E-05 1756 0.387E-03 0.205E-02
RMM: 15 -0.162025986828E+04 -0.10281E-05 -0.18998E-05 1481 0.250E-03
2864 T= 1450. E= -.14737110E+04 F= -.16202599E+04 E0= -.16202674E+04 EK= 0.53797E+02 SP= 0.93E+02 SK= 0.21E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162030542038E+04 -0.45553E-01 -0.16071E+00 2420 0.910E-01 0.693E-01
RMM: 2 -0.162036992902E+04 -0.64509E-01 -0.39905E-01 2898 0.343E-01 0.843E-01
RMM: 3 -0.162081599155E+04 -0.44606E+00 -0.82420E-02 2605 0.155E-01 0.404E+00
RMM: 4 -0.162076380667E+04 0.52185E-01 -0.58200E-02 2491 0.133E-01 0.317E+00
RMM: 5 -0.162049385217E+04 0.26995E+00 -0.29604E-02 2494 0.976E-02 0.214E+00
RMM: 6 -0.162035179536E+04 0.14206E+00 -0.15998E-02 2494 0.741E-02 0.423E-01
RMM: 7 -0.162036418150E+04 -0.12386E-01 -0.84842E-03 2578 0.475E-02 0.599E-01
RMM: 8 -0.162035329734E+04 0.10884E-01 -0.46098E-03 2521 0.353E-02 0.479E-01
RMM: 9 -0.162034849536E+04 0.48020E-02 -0.25394E-03 2506 0.300E-02 0.219E-01
RMM: 10 -0.162034829848E+04 0.19688E-03 -0.14406E-03 2482 0.234E-02 0.193E-01
RMM: 11 -0.162034764130E+04 0.65718E-03 -0.69718E-04 2435 0.178E-02 0.111E-01
RMM: 12 -0.162034759359E+04 0.47707E-04 -0.26516E-04 2388 0.110E-02 0.842E-02
RMM: 13 -0.162034746892E+04 0.12467E-03 -0.95975E-05 2260 0.626E-03 0.423E-02
RMM: 14 -0.162034744876E+04 0.20168E-04 -0.36944E-05 1698 0.355E-03 0.203E-02
RMM: 15 -0.162034744615E+04 0.26094E-05 -0.16140E-05 1439 0.237E-03
2865 T= 1460. E= -.14736998E+04 F= -.16203474E+04 E0= -.16203453E+04 EK= 0.54152E+02 SP= 0.92E+02 SK= 0.29E-01
Information: wavefunction orthogonal band 1203 0.8938
Information: wavefunction orthogonal band 1207 0.8930
Information: wavefunction orthogonal band 1209 0.8936
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162030288353E+04 0.44565E-01 -0.16061E+00 2420 0.933E-01 0.660E-01
RMM: 2 -0.162034103954E+04 -0.38156E-01 -0.36865E-01 2891 0.339E-01 0.534E-01
RMM: 3 -0.162103720153E+04 -0.69616E+00 -0.94787E-02 2561 0.170E-01 0.555E+00
RMM: 4 -0.162048153173E+04 0.55567E+00 -0.45855E-02 2485 0.123E-01 0.176E+00
RMM: 5 -0.162041110931E+04 0.70422E-01 -0.19849E-02 2479 0.879E-02 0.143E+00
RMM: 6 -0.162036629149E+04 0.44818E-01 -0.10621E-02 2555 0.531E-02 0.748E-01
RMM: 7 -0.162034734224E+04 0.18949E-01 -0.63762E-03 2528 0.446E-02 0.435E-01
RMM: 8 -0.162035925769E+04 -0.11915E-01 -0.56143E-03 2616 0.370E-02 0.679E-01
RMM: 9 -0.162034233597E+04 0.16922E-01 -0.31260E-03 2555 0.309E-02 0.241E-01
RMM: 10 -0.162034203308E+04 0.30289E-03 -0.16031E-03 2486 0.255E-02 0.202E-01
RMM: 11 -0.162034182057E+04 0.21250E-03 -0.85648E-04 2458 0.196E-02 0.140E-01
RMM: 12 -0.162034156290E+04 0.25767E-03 -0.30875E-04 2401 0.121E-02 0.802E-02
RMM: 13 -0.162034148389E+04 0.79014E-04 -0.98583E-05 2273 0.658E-03 0.389E-02
RMM: 14 -0.162034146408E+04 0.19805E-04 -0.34774E-05 1691 0.357E-03 0.223E-02
RMM: 15 -0.162034146113E+04 0.29567E-05 -0.14352E-05 1399 0.230E-03
2866 T= 1468. E= -.14736718E+04 F= -.16203415E+04 E0= -.16203327E+04 EK= 0.54468E+02 SP= 0.92E+02 SK= 0.36E-01
Information: wavefunction orthogonal band 1203 0.8903
Information: wavefunction orthogonal band 1210 0.8899
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162059064434E+04 -0.24918E+00 -0.15434E+00 2420 0.929E-01 0.704E-01
RMM: 2 -0.162067471384E+04 -0.84069E-01 -0.35865E-01 2874 0.333E-01 0.130E+00
RMM: 3 -0.162106651337E+04 -0.39180E+00 -0.77500E-02 2586 0.154E-01 0.412E+00
RMM: 4 -0.162080889923E+04 0.25761E+00 -0.59739E-02 2559 0.127E-01 0.217E+00
RMM: 5 -0.162079587709E+04 0.13022E-01 -0.26797E-02 2490 0.940E-02 0.210E+00
RMM: 6 -0.162063963705E+04 0.15624E+00 -0.10137E-02 2480 0.573E-02 0.738E-01
RMM: 7 -0.162062979490E+04 0.98422E-02 -0.72053E-03 2548 0.480E-02 0.380E-01
RMM: 8 -0.162064580179E+04 -0.16007E-01 -0.54400E-03 2587 0.369E-02 0.607E-01
RMM: 9 -0.162062824297E+04 0.17559E-01 -0.28451E-03 2520 0.295E-02 0.209E-01
RMM: 10 -0.162062830072E+04 -0.57750E-04 -0.15139E-03 2499 0.240E-02 0.222E-01
RMM: 11 -0.162062775016E+04 0.55056E-03 -0.88175E-04 2482 0.191E-02 0.139E-01
RMM: 12 -0.162062747661E+04 0.27355E-03 -0.32467E-04 2402 0.122E-02 0.732E-02
RMM: 13 -0.162062740602E+04 0.70594E-04 -0.10598E-04 2297 0.679E-03 0.400E-02
RMM: 14 -0.162062738578E+04 0.20239E-04 -0.40750E-05 1722 0.389E-03 0.230E-02
RMM: 15 -0.162062738234E+04 0.34334E-05 -0.18622E-05 1471 0.261E-03
2867 T= 1485. E= -.14736631E+04 F= -.16206274E+04 E0= -.16206173E+04 EK= 0.55087E+02 SP= 0.92E+02 SK= 0.41E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162130963040E+04 -0.68224E+00 -0.14620E+00 2420 0.888E-01 0.691E-01
RMM: 2 -0.162148354441E+04 -0.17391E+00 -0.36425E-01 2886 0.327E-01 0.197E+00
RMM: 3 -0.162145517402E+04 0.28370E-01 -0.64425E-02 2593 0.144E-01 0.220E+00
RMM: 4 -0.162215471709E+04 -0.69954E+00 -0.75024E-02 2575 0.132E-01 0.435E+00
RMM: 5 -0.162145682704E+04 0.69789E+00 -0.43867E-02 2547 0.112E-01 0.172E+00
RMM: 6 -0.162135195890E+04 0.10487E+00 -0.17436E-02 2495 0.786E-02 0.471E-01
RMM: 7 -0.162135657395E+04 -0.46151E-02 -0.76443E-03 2539 0.478E-02 0.535E-01
RMM: 8 -0.162135811458E+04 -0.15406E-02 -0.49522E-03 2541 0.355E-02 0.580E-01
RMM: 9 -0.162134724097E+04 0.10874E-01 -0.25862E-03 2496 0.310E-02 0.207E-01
RMM: 10 -0.162134733996E+04 -0.98993E-04 -0.13118E-03 2479 0.228E-02 0.173E-01
RMM: 11 -0.162134698585E+04 0.35411E-03 -0.69378E-04 2461 0.173E-02 0.122E-01
RMM: 12 -0.162134675276E+04 0.23309E-03 -0.26780E-04 2361 0.109E-02 0.758E-02
RMM: 13 -0.162134667133E+04 0.81433E-04 -0.95814E-05 2271 0.640E-03 0.319E-02
RMM: 14 -0.162134666425E+04 0.70794E-05 -0.40333E-05 1704 0.363E-03
2868 T= 1513. E= -.14736764E+04 F= -.16213467E+04 E0= -.16213396E+04 EK= 0.56137E+02 SP= 0.91E+02 SK= 0.42E-01
Information: wavefunction orthogonal band 1208 0.8995
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162233331815E+04 -0.98665E+00 -0.14981E+00 2420 0.897E-01 0.685E-01
RMM: 2 -0.162238951498E+04 -0.56197E-01 -0.36089E-01 2897 0.325E-01 0.792E-01
RMM: 3 -0.162292291098E+04 -0.53340E+00 -0.78890E-02 2610 0.150E-01 0.408E+00
RMM: 4 -0.162257589986E+04 0.34701E+00 -0.54201E-02 2479 0.130E-01 0.224E+00
RMM: 5 -0.162268754543E+04 -0.11165E+00 -0.35172E-02 2530 0.994E-02 0.342E+00
RMM: 6 -0.162237379914E+04 0.31375E+00 -0.18697E-02 2505 0.781E-02 0.504E-01
RMM: 7 -0.162237809645E+04 -0.42973E-02 -0.76637E-03 2509 0.530E-02 0.473E-01
RMM: 8 -0.162238366444E+04 -0.55680E-02 -0.51180E-03 2528 0.374E-02 0.545E-01
RMM: 9 -0.162237202700E+04 0.11637E-01 -0.29440E-03 2507 0.312E-02 0.263E-01
RMM: 10 -0.162237124931E+04 0.77768E-03 -0.14509E-03 2464 0.248E-02 0.166E-01
RMM: 11 -0.162237102788E+04 0.22143E-03 -0.64683E-04 2421 0.176E-02 0.106E-01
RMM: 12 -0.162237098620E+04 0.41681E-04 -0.26319E-04 2384 0.107E-02 0.701E-02
RMM: 13 -0.162237086902E+04 0.11717E-03 -0.13140E-04 2406 0.626E-03 0.478E-02
RMM: 14 -0.162237081015E+04 0.58871E-04 -0.39663E-05 1719 0.392E-03 0.231E-02
RMM: 15 -0.162237080366E+04 0.64948E-05 -0.16977E-05 1443 0.253E-03
2869 T= 1549. E= -.14736974E+04 F= -.16223708E+04 E0= -.16223697E+04 EK= 0.57479E+02 SP= 0.91E+02 SK= 0.35E-01
Information: wavefunction orthogonal band 1205 0.8989
Information: wavefunction orthogonal band 1206 0.8992
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162345705355E+04 -0.10862E+01 -0.14986E+00 2420 0.895E-01 0.688E-01
RMM: 2 -0.162369067117E+04 -0.23362E+00 -0.36759E-01 2874 0.328E-01 0.257E+00
RMM: 3 -0.162356574143E+04 0.12493E+00 -0.64750E-02 2600 0.144E-01 0.173E+00
RMM: 4 -0.162363576429E+04 -0.70023E-01 -0.47252E-02 2551 0.116E-01 0.166E+00
RMM: 5 -0.162365468086E+04 -0.18917E-01 -0.22662E-02 2497 0.813E-02 0.209E+00
RMM: 6 -0.162350312343E+04 0.15156E+00 -0.11073E-02 2502 0.584E-02 0.770E-01
RMM: 7 -0.162349972171E+04 0.34017E-02 -0.59652E-03 2512 0.466E-02 0.424E-01
RMM: 8 -0.162351221038E+04 -0.12489E-01 -0.58845E-03 2603 0.383E-02 0.624E-01
RMM: 9 -0.162349590884E+04 0.16302E-01 -0.37332E-03 2566 0.338E-02 0.256E-01
RMM: 10 -0.162349543985E+04 0.46898E-03 -0.16492E-03 2481 0.256E-02 0.187E-01
RMM: 11 -0.162349499158E+04 0.44827E-03 -0.71711E-04 2440 0.175E-02 0.118E-01
RMM: 12 -0.162349469420E+04 0.29738E-03 -0.24784E-04 2356 0.104E-02 0.676E-02
RMM: 13 -0.162349458587E+04 0.10833E-03 -0.78300E-05 2211 0.587E-03 0.276E-02
RMM: 14 -0.162349457698E+04 0.88943E-05 -0.29028E-05 1619 0.320E-03
2870 T= 1587. E= -.14737149E+04 F= -.16234946E+04 E0= -.16235010E+04 EK= 0.58884E+02 SP= 0.91E+02 SK= 0.22E-01
Information: wavefunction orthogonal band 1209 0.8804
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162445262037E+04 -0.95803E+00 -0.14064E+00 2420 0.858E-01 0.659E-01
RMM: 2 -0.162456663537E+04 -0.11402E+00 -0.35316E-01 2878 0.318E-01 0.175E+00
RMM: 3 -0.162460631947E+04 -0.39684E-01 -0.60424E-02 2618 0.138E-01 0.210E+00
RMM: 4 -0.162456856204E+04 0.37757E-01 -0.23965E-02 2487 0.941E-02 0.171E+00
RMM: 5 -0.162452632626E+04 0.42236E-01 -0.11251E-02 2501 0.608E-02 0.102E+00
RMM: 6 -0.162449931999E+04 0.27006E-01 -0.65646E-03 2514 0.462E-02 0.493E-01
RMM: 7 -0.162449445066E+04 0.48693E-02 -0.37053E-03 2503 0.338E-02 0.395E-01
RMM: 8 -0.162449530540E+04 -0.85474E-03 -0.28623E-03 2546 0.300E-02 0.394E-01
RMM: 9 -0.162449579487E+04 -0.48947E-03 -0.31125E-03 2663 0.273E-02 0.357E-01
RMM: 10 -0.162448971385E+04 0.60810E-02 -0.17598E-03 2573 0.235E-02 0.147E-01
RMM: 11 -0.162448945317E+04 0.26068E-03 -0.54252E-04 2426 0.154E-02 0.114E-01
RMM: 12 -0.162448919878E+04 0.25439E-03 -0.18590E-04 2315 0.924E-03 0.442E-02
RMM: 13 -0.162448918012E+04 0.18655E-04 -0.57041E-05 1993 0.473E-03 0.278E-02
RMM: 14 -0.162448916978E+04 0.10339E-04 -0.19791E-05 1510 0.276E-03 0.137E-02
RMM: 15 -0.162448917080E+04 -0.10200E-05 -0.93089E-06 1376 0.179E-03
2871 T= 1619. E= -.14737358E+04 F= -.16244892E+04 E0= -.16245018E+04 EK= 0.60078E+02 SP= 0.91E+02 SK= 0.84E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162504390402E+04 -0.55473E+00 -0.14594E+00 2421 0.873E-01 0.673E-01
RMM: 2 -0.162511915993E+04 -0.75256E-01 -0.36698E-01 2894 0.323E-01 0.124E+00
RMM: 3 -0.162533398571E+04 -0.21483E+00 -0.69835E-02 2565 0.149E-01 0.276E+00
RMM: 4 -0.162553455794E+04 -0.20057E+00 -0.53669E-02 2587 0.117E-01 0.351E+00
RMM: 5 -0.162517011568E+04 0.36444E+00 -0.24077E-02 2485 0.894E-02 0.163E+00
RMM: 6 -0.162509025960E+04 0.79856E-01 -0.15863E-02 2531 0.699E-02 0.538E-01
RMM: 7 -0.162508358470E+04 0.66749E-02 -0.54063E-03 2474 0.453E-02 0.368E-01
RMM: 8 -0.162508976416E+04 -0.61795E-02 -0.29562E-03 2500 0.312E-02 0.430E-01
RMM: 9 -0.162508474111E+04 0.50231E-02 -0.21458E-03 2541 0.243E-02 0.266E-01
RMM: 10 -0.162508291555E+04 0.18256E-02 -0.14771E-03 2544 0.223E-02 0.201E-01
RMM: 11 -0.162508249873E+04 0.41681E-03 -0.79295E-04 2489 0.178E-02 0.135E-01
RMM: 12 -0.162508207119E+04 0.42755E-03 -0.28590E-04 2365 0.113E-02 0.703E-02
RMM: 13 -0.162508200354E+04 0.67644E-04 -0.83355E-05 2250 0.618E-03 0.309E-02
RMM: 14 -0.162508199786E+04 0.56834E-05 -0.34659E-05 1674 0.334E-03
2872 T= 1638. E= -.14737513E+04 F= -.16250820E+04 E0= -.16250962E+04 EK= 0.60761E+02 SP= 0.91E+02 SK= 0.43E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162504467623E+04 0.37327E-01 -0.15656E+00 2420 0.902E-01 0.716E-01
RMM: 2 -0.162513244198E+04 -0.87766E-01 -0.40544E-01 2905 0.334E-01 0.136E+00
RMM: 3 -0.162537229498E+04 -0.23985E+00 -0.70907E-02 2586 0.150E-01 0.330E+00
RMM: 4 -0.162524353331E+04 0.12876E+00 -0.55187E-02 2506 0.127E-01 0.246E+00
RMM: 5 -0.162514198995E+04 0.10154E+00 -0.23784E-02 2480 0.958E-02 0.132E+00
RMM: 6 -0.162514631122E+04 -0.43213E-02 -0.11579E-02 2537 0.557E-02 0.119E+00
RMM: 7 -0.162508772947E+04 0.58582E-01 -0.60724E-03 2490 0.468E-02 0.332E-01
RMM: 8 -0.162509280422E+04 -0.50748E-02 -0.34946E-03 2503 0.341E-02 0.390E-01
RMM: 9 -0.162509093356E+04 0.18707E-02 -0.25077E-03 2550 0.257E-02 0.295E-01
RMM: 10 -0.162508707410E+04 0.38595E-02 -0.16297E-03 2530 0.241E-02 0.183E-01
RMM: 11 -0.162508706641E+04 0.76938E-05 -0.77616E-04 2466 0.180E-02 0.143E-01
RMM: 12 -0.162508661118E+04 0.45523E-03 -0.30018E-04 2410 0.114E-02 0.668E-02
RMM: 13 -0.162508650245E+04 0.10873E-03 -0.93990E-05 2253 0.634E-03 0.392E-02
RMM: 14 -0.162508647702E+04 0.25437E-04 -0.34555E-05 1660 0.359E-03 0.215E-02
RMM: 15 -0.162508647481E+04 0.22096E-05 -0.12719E-05 1381 0.222E-03
2873 T= 1637. E= -.14737487E+04 F= -.16250865E+04 E0= -.16250979E+04 EK= 0.60737E+02 SP= 0.91E+02 SK= 0.31E-02
Information: wavefunction orthogonal band 1199 0.8956
Information: wavefunction orthogonal band 1209 0.8723
Information: wavefunction orthogonal band 1210 0.8824
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162454551221E+04 0.54096E+00 -0.15279E+00 2420 0.893E-01 0.664E-01
RMM: 2 -0.162473866357E+04 -0.19315E+00 -0.39491E-01 2881 0.332E-01 0.227E+00
RMM: 3 -0.162465603769E+04 0.82626E-01 -0.64858E-02 2601 0.145E-01 0.172E+00
RMM: 4 -0.162503503551E+04 -0.37900E+00 -0.51050E-02 2558 0.117E-01 0.318E+00
RMM: 5 -0.162462667849E+04 0.40836E+00 -0.24264E-02 2500 0.869E-02 0.136E+00
RMM: 6 -0.162459276830E+04 0.33910E-01 -0.12119E-02 2497 0.642E-02 0.472E-01
RMM: 7 -0.162458979584E+04 0.29725E-02 -0.45114E-03 2495 0.394E-02 0.434E-01
RMM: 8 -0.162460251108E+04 -0.12715E-01 -0.50070E-03 2610 0.343E-02 0.577E-01
RMM: 9 -0.162458686374E+04 0.15647E-01 -0.29569E-03 2575 0.288E-02 0.224E-01
RMM: 10 -0.162458620337E+04 0.66036E-03 -0.14458E-03 2502 0.235E-02 0.204E-01
RMM: 11 -0.162458576813E+04 0.43525E-03 -0.67623E-04 2456 0.173E-02 0.113E-01
RMM: 12 -0.162458558819E+04 0.17993E-03 -0.27964E-04 2372 0.108E-02 0.675E-02
RMM: 13 -0.162458548301E+04 0.10519E-03 -0.80770E-05 2228 0.610E-03 0.302E-02
RMM: 14 -0.162458547276E+04 0.10252E-04 -0.35532E-05 1665 0.329E-03 0.255E-02
RMM: 15 -0.162458546169E+04 0.11064E-04 -0.12810E-05 1387 0.224E-03 0.137E-02
RMM: 16 -0.162458545889E+04 0.28026E-05 -0.62939E-06 1374 0.160E-03
2874 T= 1620. E= -.14737228E+04 F= -.16245855E+04 E0= -.16245914E+04 EK= 0.60094E+02 SP= 0.91E+02 SK= 0.16E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162381280495E+04 0.77266E+00 -0.14707E+00 2421 0.874E-01 0.642E-01
RMM: 2 -0.162406116084E+04 -0.24836E+00 -0.38344E-01 2879 0.326E-01 0.268E+00
RMM: 3 -0.162389281698E+04 0.16834E+00 -0.63339E-02 2578 0.144E-01 0.138E+00
RMM: 4 -0.162442233908E+04 -0.52952E+00 -0.55082E-02 2558 0.118E-01 0.383E+00
RMM: 5 -0.162388476251E+04 0.53758E+00 -0.27739E-02 2502 0.931E-02 0.983E-01
RMM: 6 -0.162385734602E+04 0.27416E-01 -0.11440E-02 2514 0.621E-02 0.461E-01
RMM: 7 -0.162385449897E+04 0.28471E-02 -0.43137E-03 2462 0.400E-02 0.432E-01
RMM: 8 -0.162386267828E+04 -0.81793E-02 -0.45021E-03 2605 0.343E-02 0.513E-01
RMM: 9 -0.162385321165E+04 0.94666E-02 -0.26170E-03 2560 0.272E-02 0.256E-01
RMM: 10 -0.162385153042E+04 0.16812E-02 -0.12369E-03 2483 0.221E-02 0.172E-01
RMM: 11 -0.162385114683E+04 0.38359E-03 -0.52197E-04 2420 0.154E-02 0.936E-02
RMM: 12 -0.162385106864E+04 0.78191E-04 -0.17952E-04 2311 0.904E-03 0.653E-02
RMM: 13 -0.162385100840E+04 0.60238E-04 -0.62882E-05 2046 0.513E-03 0.319E-02
RMM: 14 -0.162385099848E+04 0.99164E-05 -0.25338E-05 1603 0.310E-03
2875 T= 1593. E= -.14737133E+04 F= -.16238510E+04 E0= -.16238513E+04 EK= 0.59087E+02 SP= 0.91E+02 SK= 0.34E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162297705105E+04 0.87396E+00 -0.13705E+00 2420 0.845E-01 0.592E-01
RMM: 2 -0.162303536106E+04 -0.58310E-01 -0.35425E-01 2916 0.311E-01 0.109E+00
RMM: 3 -0.162320759801E+04 -0.17224E+00 -0.54713E-02 2596 0.133E-01 0.273E+00
RMM: 4 -0.162309159713E+04 0.11600E+00 -0.32665E-02 2584 0.965E-02 0.138E+00
RMM: 5 -0.162301624250E+04 0.75355E-01 -0.11532E-02 2462 0.657E-02 0.536E-01
RMM: 6 -0.162303654308E+04 -0.20301E-01 -0.67545E-03 2569 0.432E-02 0.807E-01
RMM: 7 -0.162302531251E+04 0.11231E-01 -0.37827E-03 2527 0.308E-02 0.597E-01
RMM: 8 -0.162301998070E+04 0.53318E-02 -0.34434E-03 2618 0.316E-02 0.375E-01
RMM: 9 -0.162301869286E+04 0.12878E-02 -0.28459E-03 2642 0.264E-02 0.355E-01
RMM: 10 -0.162301443258E+04 0.42603E-02 -0.18864E-03 2604 0.236E-02 0.198E-01
RMM: 11 -0.162301357726E+04 0.85532E-03 -0.78406E-04 2492 0.172E-02 0.145E-01
RMM: 12 -0.162301324305E+04 0.33420E-03 -0.27248E-04 2365 0.111E-02 0.647E-02
RMM: 13 -0.162301317390E+04 0.69153E-04 -0.76199E-05 2204 0.580E-03 0.307E-02
RMM: 14 -0.162301316193E+04 0.11972E-04 -0.22246E-05 1556 0.305E-03 0.198E-02
RMM: 15 -0.162301315993E+04 0.19999E-05 -0.87867E-06 1365 0.184E-03
2876 T= 1560. E= -.14737154E+04 F= -.16230132E+04 E0= -.16230101E+04 EK= 0.57881E+02 SP= 0.91E+02 SK= 0.52E-01
Information: wavefunction orthogonal band 1209 0.8800
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162202561121E+04 0.98755E+00 -0.13739E+00 2420 0.839E-01 0.600E-01
RMM: 2 -0.162213872699E+04 -0.11312E+00 -0.36019E-01 2904 0.314E-01 0.182E+00
RMM: 3 -0.162215891086E+04 -0.20184E-01 -0.55385E-02 2604 0.134E-01 0.192E+00
RMM: 4 -0.162216470071E+04 -0.57898E-02 -0.38113E-02 2580 0.103E-01 0.181E+00
RMM: 5 -0.162206579435E+04 0.98906E-01 -0.14114E-02 2462 0.730E-02 0.485E-01
RMM: 6 -0.162210692930E+04 -0.41135E-01 -0.81433E-03 2611 0.440E-02 0.103E+00
RMM: 7 -0.162206740981E+04 0.39519E-01 -0.39014E-03 2498 0.328E-02 0.424E-01
RMM: 8 -0.162206463958E+04 0.27702E-02 -0.26323E-03 2520 0.309E-02 0.309E-01
RMM: 9 -0.162206877579E+04 -0.41362E-02 -0.25627E-03 2608 0.281E-02 0.360E-01
RMM: 10 -0.162206456404E+04 0.42118E-02 -0.16050E-03 2583 0.204E-02 0.214E-01
RMM: 11 -0.162206275380E+04 0.18102E-02 -0.62017E-04 2463 0.161E-02 0.115E-01
RMM: 12 -0.162206258426E+04 0.16954E-03 -0.21333E-04 2336 0.978E-03 0.651E-02
RMM: 13 -0.162206251024E+04 0.74025E-04 -0.69294E-05 2124 0.545E-03 0.287E-02
RMM: 14 -0.162206250531E+04 0.49237E-05 -0.25631E-05 1599 0.297E-03
2877 T= 1523. E= -.14737141E+04 F= -.16220625E+04 E0= -.16220583E+04 EK= 0.56517E+02 SP= 0.92E+02 SK= 0.63E-01
Information: wavefunction orthogonal band 1210 0.8885
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162098541780E+04 0.10771E+01 -0.14622E+00 2420 0.867E-01 0.622E-01
RMM: 2 -0.162102440491E+04 -0.38987E-01 -0.37541E-01 2902 0.323E-01 0.613E-01
RMM: 3 -0.162151350188E+04 -0.48910E+00 -0.77071E-02 2528 0.158E-01 0.420E+00
RMM: 4 -0.162114837466E+04 0.36513E+00 -0.42973E-02 2474 0.117E-01 0.167E+00
RMM: 5 -0.162122585841E+04 -0.77484E-01 -0.22842E-02 2548 0.839E-02 0.267E+00
RMM: 6 -0.162103708798E+04 0.18877E+00 -0.11631E-02 2500 0.614E-02 0.603E-01
RMM: 7 -0.162102810567E+04 0.89823E-02 -0.59662E-03 2525 0.447E-02 0.370E-01
RMM: 8 -0.162102690367E+04 0.12020E-02 -0.24720E-03 2466 0.299E-02 0.282E-01
RMM: 9 -0.162103188657E+04 -0.49829E-02 -0.25891E-03 2610 0.247E-02 0.409E-01
RMM: 10 -0.162102418644E+04 0.77001E-02 -0.15983E-03 2557 0.229E-02 0.176E-01
RMM: 11 -0.162102429052E+04 -0.10408E-03 -0.85158E-04 2505 0.183E-02 0.177E-01
RMM: 12 -0.162102387387E+04 0.41665E-03 -0.36801E-04 2403 0.128E-02 0.737E-02
RMM: 13 -0.162102380787E+04 0.66006E-04 -0.11106E-04 2300 0.690E-03 0.359E-02
RMM: 14 -0.162102377805E+04 0.29815E-04 -0.35701E-05 1681 0.360E-03 0.192E-02
RMM: 15 -0.162102377610E+04 0.19524E-05 -0.12902E-05 1388 0.219E-03
2878 T= 1484. E= -.14736998E+04 F= -.16210238E+04 E0= -.16210185E+04 EK= 0.55066E+02 SP= 0.92E+02 SK= 0.64E-01
Information: wavefunction orthogonal band 1209 0.8948
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162005984957E+04 0.96393E+00 -0.14582E+00 2420 0.861E-01 0.619E-01
RMM: 2 -0.162017069159E+04 -0.11084E+00 -0.38508E-01 2901 0.325E-01 0.168E+00
RMM: 3 -0.162020630791E+04 -0.35616E-01 -0.58122E-02 2598 0.137E-01 0.204E+00
RMM: 4 -0.162080811930E+04 -0.60181E+00 -0.57825E-02 2572 0.116E-01 0.418E+00
RMM: 5 -0.162012986114E+04 0.67826E+00 -0.32065E-02 2533 0.984E-02 0.962E-01
RMM: 6 -0.162011344103E+04 0.16420E-01 -0.13740E-02 2549 0.646E-02 0.594E-01
RMM: 7 -0.162010106554E+04 0.12375E-01 -0.51125E-03 2478 0.417E-02 0.368E-01
RMM: 8 -0.162009938191E+04 0.16836E-02 -0.19674E-03 2427 0.290E-02 0.208E-01
RMM: 9 -0.162009922854E+04 0.15337E-03 -0.11610E-03 2439 0.227E-02 0.159E-01
RMM: 10 -0.162009943082E+04 -0.20229E-03 -0.67581E-04 2457 0.169E-02 0.143E-01
RMM: 11 -0.162010027081E+04 -0.83999E-03 -0.58266E-04 2561 0.126E-02 0.184E-01
RMM: 12 -0.162009908095E+04 0.11899E-02 -0.26808E-04 2403 0.907E-03 0.678E-02
RMM: 13 -0.162009891329E+04 0.16767E-03 -0.84686E-05 2230 0.559E-03 0.388E-02
RMM: 14 -0.162009887200E+04 0.41289E-04 -0.31027E-05 1626 0.326E-03 0.157E-02
RMM: 15 -0.162009887071E+04 0.12852E-05 -0.11236E-05 1376 0.208E-03
2879 T= 1449. E= -.14736782E+04 F= -.16200989E+04 E0= -.16200910E+04 EK= 0.53760E+02 SP= 0.93E+02 SK= 0.55E-01
Information: wavefunction orthogonal band 1208 0.8789
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161951905681E+04 0.57982E+00 -0.13831E+00 2420 0.836E-01 0.585E-01
RMM: 2 -0.161959746711E+04 -0.78410E-01 -0.36942E-01 2907 0.317E-01 0.129E+00
RMM: 3 -0.161968753711E+04 -0.90070E-01 -0.53601E-02 2638 0.131E-01 0.232E+00
RMM: 4 -0.161967446873E+04 0.13068E-01 -0.27450E-02 2544 0.924E-02 0.136E+00
RMM: 5 -0.161962359420E+04 0.50875E-01 -0.12653E-02 2498 0.623E-02 0.157E+00
RMM: 6 -0.161956234991E+04 0.61244E-01 -0.81202E-03 2509 0.507E-02 0.474E-01
RMM: 7 -0.161955966886E+04 0.26811E-02 -0.38240E-03 2493 0.374E-02 0.352E-01
RMM: 8 -0.161956875133E+04 -0.90825E-02 -0.34985E-03 2591 0.297E-02 0.462E-01
RMM: 9 -0.161955863560E+04 0.10116E-01 -0.22007E-03 2572 0.244E-02 0.248E-01
RMM: 10 -0.161955785210E+04 0.78349E-03 -0.14813E-03 2564 0.224E-02 0.194E-01
RMM: 11 -0.161955711996E+04 0.73215E-03 -0.61710E-04 2458 0.163E-02 0.911E-02
RMM: 12 -0.161955702400E+04 0.95954E-04 -0.19341E-04 2311 0.919E-03 0.658E-02
RMM: 13 -0.161955695089E+04 0.73112E-04 -0.61825E-05 2081 0.519E-03 0.281E-02
RMM: 14 -0.161955694207E+04 0.88237E-05 -0.23744E-05 1575 0.280E-03
2880 T= 1426. E= -.14736589E+04 F= -.16195569E+04 E0= -.16195460E+04 EK= 0.52888E+02 SP= 0.93E+02 SK= 0.40E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161960491218E+04 -0.47961E-01 -0.14012E+00 2420 0.837E-01 0.574E-01
RMM: 2 -0.161964883584E+04 -0.43924E-01 -0.37695E-01 2917 0.317E-01 0.713E-01
RMM: 3 -0.162003245396E+04 -0.38362E+00 -0.67276E-02 2560 0.146E-01 0.401E+00
RMM: 4 -0.161979143875E+04 0.24102E+00 -0.42497E-02 2565 0.109E-01 0.227E+00
RMM: 5 -0.161968560184E+04 0.10584E+00 -0.18139E-02 2472 0.836E-02 0.109E+00
RMM: 6 -0.161966575353E+04 0.19848E-01 -0.81593E-03 2574 0.463E-02 0.752E-01
RMM: 7 -0.161965151557E+04 0.14238E-01 -0.60393E-03 2541 0.418E-02 0.430E-01
RMM: 8 -0.161965491256E+04 -0.33970E-02 -0.43425E-03 2578 0.337E-02 0.484E-01
RMM: 9 -0.161964479716E+04 0.10115E-01 -0.24231E-03 2538 0.270E-02 0.229E-01
RMM: 10 -0.161964375780E+04 0.10394E-02 -0.11802E-03 2465 0.222E-02 0.163E-01
RMM: 11 -0.161964346480E+04 0.29300E-03 -0.56835E-04 2429 0.161E-02 0.125E-01
RMM: 12 -0.161964329255E+04 0.17225E-03 -0.22075E-04 2336 0.104E-02 0.687E-02
RMM: 13 -0.161964324390E+04 0.48643E-04 -0.69308E-05 2128 0.546E-03 0.414E-02
RMM: 14 -0.161964322518E+04 0.18723E-04 -0.26041E-05 1609 0.317E-03 0.180E-02
RMM: 15 -0.161964322160E+04 0.35858E-05 -0.93332E-06 1373 0.187E-03
2881 T= 1421. E= -.14736490E+04 F= -.16196432E+04 E0= -.16196311E+04 EK= 0.52703E+02 SP= 0.93E+02 SK= 0.25E-01
Information: wavefunction orthogonal band 1203 0.8810
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162049725973E+04 -0.85403E+00 -0.14405E+00 2421 0.841E-01 0.603E-01
RMM: 2 -0.162067067755E+04 -0.17342E+00 -0.39662E-01 2912 0.318E-01 0.210E+00
RMM: 3 -0.162059310179E+04 0.77576E-01 -0.57752E-02 2614 0.135E-01 0.163E+00
RMM: 4 -0.162104294462E+04 -0.44984E+00 -0.52639E-02 2553 0.114E-01 0.364E+00
RMM: 5 -0.162061952613E+04 0.42342E+00 -0.31760E-02 2528 0.962E-02 0.145E+00
RMM: 6 -0.162054245833E+04 0.77068E-01 -0.12475E-02 2488 0.665E-02 0.485E-01
RMM: 7 -0.162053945206E+04 0.30063E-02 -0.54708E-03 2545 0.417E-02 0.331E-01
RMM: 8 -0.162055241685E+04 -0.12965E-01 -0.45491E-03 2590 0.336E-02 0.557E-01
RMM: 9 -0.162053977995E+04 0.12637E-01 -0.26906E-03 2556 0.275E-02 0.281E-01
RMM: 10 -0.162053888969E+04 0.89026E-03 -0.17991E-03 2571 0.236E-02 0.242E-01
RMM: 11 -0.162053762766E+04 0.12620E-02 -0.71385E-04 2470 0.169E-02 0.105E-01
RMM: 12 -0.162053739817E+04 0.22950E-03 -0.26477E-04 2368 0.107E-02 0.717E-02
RMM: 13 -0.162053733052E+04 0.67644E-04 -0.81277E-05 2217 0.625E-03 0.302E-02
RMM: 14 -0.162053731968E+04 0.10847E-04 -0.28982E-05 1630 0.327E-03 0.162E-02
RMM: 15 -0.162053732447E+04 -0.47995E-05 -0.12018E-05 1387 0.203E-03
2882 T= 1439. E= -.14736537E+04 F= -.16205373E+04 E0= -.16205281E+04 EK= 0.53379E+02 SP= 0.93E+02 SK= 0.14E-01
Information: wavefunction orthogonal band 1209 0.8935
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162212128915E+04 -0.15840E+01 -0.14261E+00 2422 0.835E-01 0.636E-01
RMM: 2 -0.162230161189E+04 -0.18032E+00 -0.40596E-01 2918 0.317E-01 0.227E+00
RMM: 3 -0.162224603650E+04 0.55575E-01 -0.61184E-02 2603 0.139E-01 0.191E+00
RMM: 4 -0.162243304952E+04 -0.18701E+00 -0.54063E-02 2624 0.110E-01 0.188E+00
RMM: 5 -0.162237300610E+04 0.60043E-01 -0.32919E-02 2544 0.907E-02 0.297E+00
RMM: 6 -0.162216853797E+04 0.20447E+00 -0.18441E-02 2536 0.770E-02 0.538E-01
RMM: 7 -0.162216394806E+04 0.45899E-02 -0.77352E-03 2566 0.484E-02 0.291E-01
RMM: 8 -0.162216441102E+04 -0.46296E-03 -0.27966E-03 2490 0.313E-02 0.285E-01
RMM: 9 -0.162217255549E+04 -0.81445E-02 -0.27733E-03 2597 0.269E-02 0.414E-01
RMM: 10 -0.162216371392E+04 0.88416E-02 -0.18378E-03 2571 0.227E-02 0.236E-01
RMM: 11 -0.162216283357E+04 0.88035E-03 -0.67741E-04 2457 0.171E-02 0.124E-01
RMM: 12 -0.162216259986E+04 0.23371E-03 -0.26104E-04 2407 0.107E-02 0.723E-02
RMM: 13 -0.162216252220E+04 0.77657E-04 -0.80671E-05 2230 0.616E-03 0.388E-02
RMM: 14 -0.162216249781E+04 0.24391E-04 -0.32732E-05 1670 0.355E-03 0.192E-02
RMM: 15 -0.162216249694E+04 0.86981E-06 -0.14303E-05 1412 0.227E-03
2883 T= 1477. E= -.14737011E+04 F= -.16221625E+04 E0= -.16221614E+04 EK= 0.54794E+02 SP= 0.94E+02 SK= 0.90E-02
Information: wavefunction orthogonal band 1210 0.8708
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162392315554E+04 -0.17607E+01 -0.13843E+00 2420 0.829E-01 0.640E-01
RMM: 2 -0.162403990283E+04 -0.11675E+00 -0.38329E-01 2915 0.312E-01 0.175E+00
RMM: 3 -0.162409578596E+04 -0.55883E-01 -0.60901E-02 2616 0.138E-01 0.236E+00
RMM: 4 -0.162411031543E+04 -0.14529E-01 -0.38742E-02 2596 0.103E-01 0.153E+00
RMM: 5 -0.162409775829E+04 0.12557E-01 -0.19385E-02 2504 0.732E-02 0.227E+00
RMM: 6 -0.162396420590E+04 0.13355E+00 -0.99408E-03 2512 0.571E-02 0.384E-01
RMM: 7 -0.162396512540E+04 -0.91950E-03 -0.53440E-03 2571 0.408E-02 0.345E-01
RMM: 8 -0.162396455981E+04 0.56559E-03 -0.19956E-03 2445 0.279E-02 0.303E-01
RMM: 9 -0.162396463356E+04 -0.73753E-04 -0.17096E-03 2542 0.239E-02 0.292E-01
RMM: 10 -0.162396889300E+04 -0.42594E-02 -0.19110E-03 2666 0.214E-02 0.322E-01
RMM: 11 -0.162396296105E+04 0.59319E-02 -0.10788E-03 2571 0.182E-02 0.134E-01
RMM: 12 -0.162396267885E+04 0.28220E-03 -0.28181E-04 2397 0.111E-02 0.660E-02
RMM: 13 -0.162396259850E+04 0.80353E-04 -0.94711E-05 2301 0.595E-03 0.410E-02
RMM: 14 -0.162396256473E+04 0.33773E-04 -0.36535E-05 1701 0.369E-03 0.176E-02
RMM: 15 -0.162396256711E+04 -0.23864E-05 -0.13145E-05 1394 0.223E-03
2884 T= 1520. E= -.14737559E+04 F= -.16239626E+04 E0= -.16239708E+04 EK= 0.56392E+02 SP= 0.94E+02 SK= 0.89E-02
Information: wavefunction orthogonal band 1206 0.8841
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162520809399E+04 -0.12455E+01 -0.14385E+00 2420 0.855E-01 0.672E-01
RMM: 2 -0.162533680906E+04 -0.12872E+00 -0.38897E-01 2903 0.322E-01 0.168E+00
RMM: 3 -0.162539975190E+04 -0.62943E-01 -0.63235E-02 2608 0.141E-01 0.255E+00
RMM: 4 -0.162549003018E+04 -0.90278E-01 -0.57383E-02 2518 0.125E-01 0.264E+00
RMM: 5 -0.162545319277E+04 0.36837E-01 -0.31863E-02 2535 0.955E-02 0.206E+00
RMM: 6 -0.162525598508E+04 0.19721E+00 -0.14033E-02 2495 0.672E-02 0.559E-01
RMM: 7 -0.162524980074E+04 0.61843E-02 -0.69490E-03 2541 0.471E-02 0.372E-01
RMM: 8 -0.162526253014E+04 -0.12729E-01 -0.47818E-03 2571 0.345E-02 0.581E-01
RMM: 9 -0.162524764435E+04 0.14886E-01 -0.24458E-03 2505 0.277E-02 0.217E-01
RMM: 10 -0.162524737836E+04 0.26599E-03 -0.12682E-03 2484 0.225E-02 0.211E-01
RMM: 11 -0.162524710506E+04 0.27330E-03 -0.66859E-04 2466 0.171E-02 0.134E-01
RMM: 12 -0.162524691000E+04 0.19506E-03 -0.28916E-04 2392 0.113E-02 0.705E-02
RMM: 13 -0.162524684786E+04 0.62136E-04 -0.10726E-04 2285 0.673E-03 0.530E-02
RMM: 14 -0.162524681282E+04 0.35038E-04 -0.49116E-05 1862 0.430E-03 0.288E-02
RMM: 15 -0.162524680486E+04 0.79628E-05 -0.21227E-05 1537 0.281E-03
2885 T= 1549. E= -.14737854E+04 F= -.16252468E+04 E0= -.16252579E+04 EK= 0.57478E+02 SP= 0.94E+02 SK= 0.13E-01
Information: wavefunction orthogonal band 1205 0.8957
Information: wavefunction orthogonal band 1209 0.8869
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162564750184E+04 -0.40069E+00 -0.15408E+00 2420 0.891E-01 0.669E-01
RMM: 2 -0.162686834073E+04 -0.12208E+01 -0.46090E-01 2815 0.354E-01 0.661E+00
RMM: 3 -0.162569654308E+04 0.11718E+01 -0.10519E-01 2513 0.186E-01 0.903E-01
RMM: 4 -0.162612581012E+04 -0.42927E+00 -0.79147E-02 2619 0.137E-01 0.291E+00
RMM: 5 -0.162582820256E+04 0.29761E+00 -0.38930E-02 2515 0.102E-01 0.214E+00
RMM: 6 -0.162569332039E+04 0.13488E+00 -0.18676E-02 2503 0.781E-02 0.512E-01
RMM: 7 -0.162569433531E+04 -0.10149E-02 -0.71251E-03 2525 0.476E-02 0.549E-01
RMM: 8 -0.162570023349E+04 -0.58982E-02 -0.63548E-03 2595 0.389E-02 0.496E-01
RMM: 9 -0.162568874483E+04 0.11489E-01 -0.37629E-03 2571 0.322E-02 0.236E-01
RMM: 10 -0.162568804015E+04 0.70468E-03 -0.17016E-03 2477 0.252E-02 0.222E-01
RMM: 11 -0.162568737310E+04 0.66705E-03 -0.79203E-04 2448 0.183E-02 0.136E-01
RMM: 12 -0.162568693656E+04 0.43654E-03 -0.28288E-04 2398 0.112E-02 0.590E-02
RMM: 13 -0.162568689220E+04 0.44362E-04 -0.98522E-05 2298 0.629E-03 0.393E-02
RMM: 14 -0.162568686054E+04 0.31651E-04 -0.55374E-05 1942 0.404E-03 0.278E-02
RMM: 15 -0.162568684806E+04 0.12489E-04 -0.21661E-05 1500 0.273E-03 0.163E-02
RMM: 16 -0.162568684480E+04 0.32597E-05 -0.10767E-05 1376 0.197E-03
2886 T= 1556. E= -.14737651E+04 F= -.16256868E+04 E0= -.16256934E+04 EK= 0.57720E+02 SP= 0.94E+02 SK= 0.20E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162554203119E+04 0.14482E+00 -0.16579E+00 2423 0.917E-01 0.647E-01
RMM: 2 -0.162636385646E+04 -0.82183E+00 -0.47520E-01 2859 0.357E-01 0.534E+00
RMM: 3 -0.162560304240E+04 0.76081E+00 -0.90352E-02 2534 0.173E-01 0.981E-01
RMM: 4 -0.162600308059E+04 -0.40004E+00 -0.72087E-02 2641 0.126E-01 0.262E+00
RMM: 5 -0.162572688366E+04 0.27620E+00 -0.39113E-02 2525 0.101E-01 0.244E+00
RMM: 6 -0.162559195828E+04 0.13493E+00 -0.19730E-02 2516 0.804E-02 0.543E-01
RMM: 7 -0.162559066401E+04 0.12943E-02 -0.82782E-03 2542 0.499E-02 0.472E-01
RMM: 8 -0.162560250585E+04 -0.11842E-01 -0.69000E-03 2615 0.395E-02 0.527E-01
RMM: 9 -0.162558938302E+04 0.13123E-01 -0.48690E-03 2617 0.346E-02 0.324E-01
RMM: 10 -0.162558593003E+04 0.34530E-02 -0.22266E-03 2497 0.288E-02 0.171E-01
RMM: 11 -0.162558568689E+04 0.24315E-03 -0.70834E-04 2423 0.180E-02 0.132E-01
RMM: 12 -0.162558536298E+04 0.32391E-03 -0.26954E-04 2381 0.108E-02 0.583E-02
RMM: 13 -0.162558530137E+04 0.61615E-04 -0.96614E-05 2324 0.604E-03 0.399E-02
RMM: 14 -0.162558524529E+04 0.56079E-04 -0.42527E-05 1801 0.380E-03 0.237E-02
RMM: 15 -0.162558523658E+04 0.87100E-05 -0.17902E-05 1447 0.257E-03
2887 T= 1546. E= -.14737435E+04 F= -.16255852E+04 E0= -.16255839E+04 EK= 0.57370E+02 SP= 0.94E+02 SK= 0.29E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162529513964E+04 0.29011E+00 -0.15078E+00 2420 0.859E-01 0.566E-01
RMM: 2 -0.162536619883E+04 -0.71059E-01 -0.43861E-01 2921 0.331E-01 0.844E-01
RMM: 3 -0.162554530109E+04 -0.17910E+00 -0.63125E-02 2635 0.139E-01 0.274E+00
RMM: 4 -0.162567976737E+04 -0.13447E+00 -0.43272E-02 2525 0.109E-01 0.319E+00
RMM: 5 -0.162544170532E+04 0.23806E+00 -0.25165E-02 2508 0.876E-02 0.195E+00
RMM: 6 -0.162534873199E+04 0.92973E-01 -0.12360E-02 2492 0.664E-02 0.583E-01
RMM: 7 -0.162534437977E+04 0.43522E-02 -0.52498E-03 2530 0.415E-02 0.352E-01
RMM: 8 -0.162535622399E+04 -0.11844E-01 -0.47690E-03 2593 0.334E-02 0.567E-01
RMM: 9 -0.162534234245E+04 0.13882E-01 -0.27438E-03 2554 0.283E-02 0.263E-01
RMM: 10 -0.162534157315E+04 0.76930E-03 -0.14619E-03 2503 0.237E-02 0.208E-01
RMM: 11 -0.162534116222E+04 0.41093E-03 -0.74861E-04 2454 0.184E-02 0.113E-01
RMM: 12 -0.162534099228E+04 0.16994E-03 -0.28558E-04 2393 0.115E-02 0.732E-02
RMM: 13 -0.162534092537E+04 0.66900E-04 -0.89366E-05 2271 0.625E-03 0.392E-02
RMM: 14 -0.162534092044E+04 0.49383E-05 -0.36419E-05 1676 0.352E-03
2888 T= 1532. E= -.14737374E+04 F= -.16253409E+04 E0= -.16253334E+04 EK= 0.56820E+02 SP= 0.95E+02 SK= 0.37E-01
Information: wavefunction orthogonal band 1207 0.8954
Information: wavefunction orthogonal band 1209 0.8537
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162504305744E+04 0.29787E+00 -0.14877E+00 2423 0.847E-01 0.580E-01
RMM: 2 -0.162534722418E+04 -0.30417E+00 -0.43316E-01 2894 0.330E-01 0.311E+00
RMM: 3 -0.162511304380E+04 0.23418E+00 -0.65071E-02 2585 0.144E-01 0.122E+00
RMM: 4 -0.162537798901E+04 -0.26495E+00 -0.47327E-02 2516 0.117E-01 0.343E+00
RMM: 5 -0.162522606774E+04 0.15192E+00 -0.31221E-02 2540 0.919E-02 0.143E+00
RMM: 6 -0.162509004710E+04 0.13602E+00 -0.95303E-03 2467 0.605E-02 0.382E-01
RMM: 7 -0.162509130469E+04 -0.12576E-02 -0.60775E-03 2530 0.429E-02 0.410E-01
RMM: 8 -0.162508933617E+04 0.19685E-02 -0.30825E-03 2490 0.331E-02 0.334E-01
RMM: 9 -0.162509494618E+04 -0.56100E-02 -0.28741E-03 2607 0.277E-02 0.399E-01
RMM: 10 -0.162508838596E+04 0.65602E-02 -0.18309E-03 2576 0.225E-02 0.208E-01
RMM: 11 -0.162508728683E+04 0.10991E-02 -0.69418E-04 2470 0.165E-02 0.115E-01
RMM: 12 -0.162508699098E+04 0.29585E-03 -0.22616E-04 2347 0.993E-03 0.679E-02
RMM: 13 -0.162508692591E+04 0.65069E-04 -0.90614E-05 2268 0.587E-03 0.381E-02
RMM: 14 -0.162508690099E+04 0.24924E-04 -0.29760E-05 1638 0.355E-03 0.212E-02
RMM: 15 -0.162508689511E+04 0.58795E-05 -0.13162E-05 1390 0.223E-03
2889 T= 1516. E= -.14737159E+04 F= -.16250869E+04 E0= -.16250774E+04 EK= 0.56249E+02 SP= 0.95E+02 SK= 0.42E-01
Information: wavefunction orthogonal band 1210 0.8629
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162493729630E+04 0.14960E+00 -0.15418E+00 2420 0.868E-01 0.632E-01
RMM: 2 -0.162510630027E+04 -0.16900E+00 -0.44600E-01 2914 0.330E-01 0.222E+00
RMM: 3 -0.162505126923E+04 0.55031E-01 -0.61601E-02 2628 0.139E-01 0.181E+00
RMM: 4 -0.162508117500E+04 -0.29906E-01 -0.32406E-02 2589 0.967E-02 0.128E+00
RMM: 5 -0.162505980031E+04 0.21375E-01 -0.13806E-02 2508 0.634E-02 0.164E+00
RMM: 6 -0.162498785050E+04 0.71950E-01 -0.78482E-03 2516 0.491E-02 0.551E-01
RMM: 7 -0.162498699873E+04 0.85177E-03 -0.43455E-03 2505 0.403E-02 0.436E-01
RMM: 8 -0.162499474463E+04 -0.77459E-02 -0.41676E-03 2612 0.332E-02 0.567E-01
RMM: 9 -0.162498490227E+04 0.98424E-02 -0.29863E-03 2598 0.294E-02 0.312E-01
RMM: 10 -0.162498331253E+04 0.15897E-02 -0.13778E-03 2499 0.229E-02 0.200E-01
RMM: 11 -0.162498267495E+04 0.63758E-03 -0.54080E-04 2427 0.155E-02 0.940E-02
RMM: 12 -0.162498257082E+04 0.10413E-03 -0.18736E-04 2371 0.877E-03 0.549E-02
RMM: 13 -0.162498248987E+04 0.80953E-04 -0.70783E-05 2150 0.510E-03 0.322E-02
RMM: 14 -0.162498247369E+04 0.16178E-04 -0.25151E-05 1604 0.299E-03 0.199E-02
RMM: 15 -0.162498246459E+04 0.91006E-05 -0.10474E-05 1376 0.203E-03
2890 T= 1505. E= -.14736942E+04 F= -.16249825E+04 E0= -.16249742E+04 EK= 0.55816E+02 SP= 0.95E+02 SK= 0.45E-01
Information: wavefunction orthogonal band 1206 0.8926
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162513318897E+04 -0.15072E+00 -0.13903E+00 2425 0.821E-01 0.612E-01
RMM: 2 -0.162517421541E+04 -0.41026E-01 -0.40001E-01 2940 0.313E-01 0.451E-01
RMM: 3 -0.162620728797E+04 -0.10331E+01 -0.90894E-02 2608 0.158E-01 0.627E+00
RMM: 4 -0.162523537456E+04 0.97191E+00 -0.41027E-02 2459 0.122E-01 0.142E+00
RMM: 5 -0.162525602346E+04 -0.20649E-01 -0.19430E-02 2541 0.796E-02 0.152E+00
RMM: 6 -0.162518971094E+04 0.66313E-01 -0.11194E-02 2533 0.556E-02 0.615E-01
RMM: 7 -0.162517817351E+04 0.11537E-01 -0.45649E-03 2471 0.416E-02 0.452E-01
RMM: 8 -0.162518097981E+04 -0.28063E-02 -0.28557E-03 2519 0.307E-02 0.417E-01
RMM: 9 -0.162517778778E+04 0.31920E-02 -0.18451E-03 2535 0.229E-02 0.309E-01
RMM: 10 -0.162517528754E+04 0.25002E-02 -0.12547E-03 2510 0.212E-02 0.198E-01
RMM: 11 -0.162517481743E+04 0.47011E-03 -0.70647E-04 2481 0.173E-02 0.124E-01
RMM: 12 -0.162517463365E+04 0.18378E-03 -0.30062E-04 2402 0.118E-02 0.624E-02
RMM: 13 -0.162517457931E+04 0.54344E-04 -0.98253E-05 2301 0.619E-03 0.371E-02
RMM: 14 -0.162517454015E+04 0.39158E-04 -0.33605E-05 1665 0.348E-03 0.206E-02
RMM: 15 -0.162517453313E+04 0.70180E-05 -0.12126E-05 1377 0.209E-03
2891 T= 1500. E= -.14737013E+04 F= -.16251745E+04 E0= -.16251685E+04 EK= 0.55648E+02 SP= 0.96E+02 SK= 0.45E-01
Information: wavefunction orthogonal band 1201 0.8946
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162547888730E+04 -0.30435E+00 -0.13006E+00 2422 0.792E-01 0.569E-01
RMM: 2 -0.162554490342E+04 -0.66016E-01 -0.38533E-01 2946 0.306E-01 0.116E+00
RMM: 3 -0.162568089291E+04 -0.13599E+00 -0.52819E-02 2636 0.129E-01 0.259E+00
RMM: 4 -0.162583665840E+04 -0.15577E+00 -0.35317E-02 2565 0.985E-02 0.280E+00
RMM: 5 -0.162552510913E+04 0.31155E+00 -0.15255E-02 2490 0.722E-02 0.642E-01
RMM: 6 -0.162552852129E+04 -0.34122E-02 -0.82750E-03 2543 0.509E-02 0.516E-01
RMM: 7 -0.162552140860E+04 0.71127E-02 -0.34247E-03 2488 0.333E-02 0.370E-01
RMM: 8 -0.162552283803E+04 -0.14294E-02 -0.21400E-03 2552 0.256E-02 0.325E-01
RMM: 9 -0.162552248153E+04 0.35650E-03 -0.17576E-03 2591 0.211E-02 0.301E-01
RMM: 10 -0.162551947478E+04 0.30067E-02 -0.11562E-03 2538 0.199E-02 0.226E-01
RMM: 11 -0.162551873640E+04 0.73838E-03 -0.64040E-04 2499 0.162E-02 0.124E-01
RMM: 12 -0.162551855609E+04 0.18031E-03 -0.23829E-04 2342 0.104E-02 0.607E-02
RMM: 13 -0.162551851227E+04 0.43819E-04 -0.68586E-05 2128 0.556E-03 0.304E-02
RMM: 14 -0.162551851032E+04 0.19463E-05 -0.24458E-05 1593 0.297E-03
2892 T= 1500. E= -.14737095E+04 F= -.16255185E+04 E0= -.16255148E+04 EK= 0.55632E+02 SP= 0.96E+02 SK= 0.45E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162570693207E+04 -0.18842E+00 -0.13361E+00 2423 0.797E-01 0.586E-01
RMM: 2 -0.162575507248E+04 -0.48140E-01 -0.39213E-01 2944 0.309E-01 0.668E-01
RMM: 3 -0.162611712974E+04 -0.36206E+00 -0.68530E-02 2550 0.146E-01 0.362E+00
RMM: 4 -0.162600012927E+04 0.11700E+00 -0.39319E-02 2506 0.111E-01 0.325E+00
RMM: 5 -0.162580986245E+04 0.19027E+00 -0.18155E-02 2515 0.783E-02 0.115E+00
RMM: 6 -0.162576547102E+04 0.44391E-01 -0.10596E-02 2564 0.562E-02 0.616E-01
RMM: 7 -0.162575031472E+04 0.15156E-01 -0.51447E-03 2491 0.413E-02 0.327E-01
RMM: 8 -0.162575329082E+04 -0.29761E-02 -0.24537E-03 2519 0.283E-02 0.356E-01
RMM: 9 -0.162575084385E+04 0.24470E-02 -0.18938E-03 2560 0.225E-02 0.285E-01
RMM: 10 -0.162574810164E+04 0.27422E-02 -0.11462E-03 2501 0.207E-02 0.177E-01
RMM: 11 -0.162574790162E+04 0.20002E-03 -0.64688E-04 2480 0.166E-02 0.137E-01
RMM: 12 -0.162574763426E+04 0.26737E-03 -0.26142E-04 2368 0.112E-02 0.531E-02
RMM: 13 -0.162574760615E+04 0.28104E-04 -0.75461E-05 2183 0.560E-03 0.355E-02
RMM: 14 -0.162574759737E+04 0.87842E-05 -0.25915E-05 1587 0.311E-03
2893 T= 1496. E= -.14737137E+04 F= -.16257476E+04 E0= -.16257478E+04 EK= 0.55506E+02 SP= 0.96E+02 SK= 0.45E-01
Information: wavefunction orthogonal band 1207 0.8589
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162568213004E+04 0.65476E-01 -0.13762E+00 2422 0.801E-01 0.598E-01
RMM: 2 -0.162576330071E+04 -0.81171E-01 -0.41135E-01 2947 0.316E-01 0.815E-01
RMM: 3 -0.162596647714E+04 -0.20318E+00 -0.62013E-02 2631 0.135E-01 0.270E+00
RMM: 4 -0.162593387259E+04 0.32605E-01 -0.44632E-02 2516 0.111E-01 0.244E+00
RMM: 5 -0.162598354793E+04 -0.49675E-01 -0.35227E-02 2567 0.954E-02 0.318E+00
RMM: 6 -0.162573539488E+04 0.24815E+00 -0.18073E-02 2503 0.791E-02 0.586E-01
RMM: 7 -0.162572720091E+04 0.81940E-02 -0.79430E-03 2529 0.496E-02 0.323E-01
RMM: 8 -0.162573793959E+04 -0.10739E-01 -0.49698E-03 2555 0.352E-02 0.527E-01
RMM: 9 -0.162572460116E+04 0.13338E-01 -0.22457E-03 2481 0.279E-02 0.219E-01
RMM: 10 -0.162572430510E+04 0.29607E-03 -0.11243E-03 2465 0.218E-02 0.147E-01
RMM: 11 -0.162572424080E+04 0.64298E-04 -0.62240E-04 2460 0.159E-02 0.117E-01
RMM: 12 -0.162572401085E+04 0.22995E-03 -0.25662E-04 2403 0.107E-02 0.761E-02
RMM: 13 -0.162572389644E+04 0.11441E-03 -0.96512E-05 2289 0.608E-03 0.411E-02
RMM: 14 -0.162572387849E+04 0.17956E-04 -0.34257E-05 1657 0.356E-03 0.223E-02
RMM: 15 -0.162572387460E+04 0.38893E-05 -0.13744E-05 1390 0.228E-03
2894 T= 1486. E= -.14737122E+04 F= -.16257239E+04 E0= -.16257312E+04 EK= 0.55137E+02 SP= 0.97E+02 SK= 0.43E-01
Information: wavefunction orthogonal band 1201 0.8973
Information: wavefunction orthogonal band 1208 0.8784
Information: wavefunction orthogonal band 1210 0.8907
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162545844313E+04 0.26544E+00 -0.12930E+00 2422 0.789E-01 0.562E-01
RMM: 2 -0.162560138147E+04 -0.14294E+00 -0.37840E-01 2915 0.309E-01 0.186E+00
RMM: 3 -0.162554789033E+04 0.53491E-01 -0.53111E-02 2631 0.130E-01 0.151E+00
RMM: 4 -0.162589356855E+04 -0.34568E+00 -0.47443E-02 2595 0.104E-01 0.281E+00
RMM: 5 -0.162556600061E+04 0.32757E+00 -0.27157E-02 2527 0.879E-02 0.185E+00
RMM: 6 -0.162550116618E+04 0.64834E-01 -0.13090E-02 2517 0.664E-02 0.423E-01
RMM: 7 -0.162550048960E+04 0.67658E-03 -0.43504E-03 2541 0.384E-02 0.370E-01
RMM: 8 -0.162550866991E+04 -0.81803E-02 -0.42413E-03 2608 0.315E-02 0.492E-01
RMM: 9 -0.162549792872E+04 0.10741E-01 -0.21887E-03 2529 0.266E-02 0.215E-01
RMM: 10 -0.162549737560E+04 0.55312E-03 -0.10371E-03 2477 0.204E-02 0.155E-01
RMM: 11 -0.162549724806E+04 0.12754E-03 -0.50398E-04 2443 0.149E-02 0.984E-02
RMM: 12 -0.162549711863E+04 0.12943E-03 -0.19027E-04 2335 0.903E-03 0.575E-02
RMM: 13 -0.162549703637E+04 0.82255E-04 -0.63495E-05 2090 0.514E-03 0.271E-02
RMM: 14 -0.162549703023E+04 0.61443E-05 -0.26055E-05 1599 0.294E-03
2895 T= 1471. E= -.14737026E+04 F= -.16254970E+04 E0= -.16255131E+04 EK= 0.54589E+02 SP= 0.97E+02 SK= 0.38E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162517753754E+04 0.31950E+00 -0.12415E+00 2421 0.785E-01 0.550E-01
RMM: 2 -0.162530538389E+04 -0.12785E+00 -0.35755E-01 2931 0.302E-01 0.180E+00
RMM: 3 -0.162526896909E+04 0.36415E-01 -0.49292E-02 2612 0.126E-01 0.161E+00
RMM: 4 -0.162536325498E+04 -0.94286E-01 -0.35159E-02 2556 0.979E-02 0.181E+00
RMM: 5 -0.162529305887E+04 0.70196E-01 -0.16153E-02 2503 0.698E-02 0.148E+00
RMM: 6 -0.162521916828E+04 0.73891E-01 -0.88280E-03 2501 0.529E-02 0.439E-01
RMM: 7 -0.162521578061E+04 0.33877E-02 -0.37545E-03 2520 0.357E-02 0.306E-01
RMM: 8 -0.162521804479E+04 -0.22642E-02 -0.20791E-03 2492 0.263E-02 0.328E-01
RMM: 9 -0.162521849504E+04 -0.45025E-03 -0.19061E-03 2598 0.225E-02 0.337E-01
RMM: 10 -0.162521426351E+04 0.42315E-02 -0.11416E-03 2539 0.199E-02 0.130E-01
RMM: 11 -0.162521414643E+04 0.11708E-03 -0.44175E-04 2434 0.140E-02 0.121E-01
RMM: 12 -0.162521398597E+04 0.16046E-03 -0.16169E-04 2300 0.869E-03 0.607E-02
RMM: 13 -0.162521394642E+04 0.39551E-04 -0.58109E-05 1998 0.491E-03 0.275E-02
RMM: 14 -0.162521393852E+04 0.79026E-05 -0.20687E-05 1518 0.283E-03
2896 T= 1456. E= -.14736925E+04 F= -.16252139E+04 E0= -.16252366E+04 EK= 0.54014E+02 SP= 0.97E+02 SK= 0.30E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162493137905E+04 0.28257E+00 -0.12644E+00 2421 0.786E-01 0.538E-01
RMM: 2 -0.162506481559E+04 -0.13344E+00 -0.37746E-01 2939 0.305E-01 0.199E+00
RMM: 3 -0.162501754714E+04 0.47268E-01 -0.50347E-02 2588 0.128E-01 0.148E+00
RMM: 4 -0.162533235676E+04 -0.31481E+00 -0.36988E-02 2581 0.971E-02 0.294E+00
RMM: 5 -0.162497501282E+04 0.35734E+00 -0.16369E-02 2484 0.730E-02 0.552E-01
RMM: 6 -0.162497782653E+04 -0.28137E-02 -0.81991E-03 2579 0.486E-02 0.503E-01
RMM: 7 -0.162497333323E+04 0.44933E-02 -0.32025E-03 2480 0.322E-02 0.335E-01
RMM: 8 -0.162497842536E+04 -0.50921E-02 -0.28338E-03 2601 0.265E-02 0.380E-01
RMM: 9 -0.162497147155E+04 0.69538E-02 -0.17923E-03 2567 0.220E-02 0.224E-01
RMM: 10 -0.162497050655E+04 0.96499E-03 -0.10121E-03 2519 0.194E-02 0.164E-01
RMM: 11 -0.162497017771E+04 0.32884E-03 -0.42525E-04 2442 0.138E-02 0.101E-01
RMM: 12 -0.162497007256E+04 0.10515E-03 -0.15285E-04 2298 0.847E-03 0.598E-02
RMM: 13 -0.162497001524E+04 0.57315E-04 -0.50373E-05 1940 0.470E-03 0.279E-02
RMM: 14 -0.162497001584E+04 -0.59202E-06 -0.18353E-05 1470 0.263E-03
2897 T= 1443. E= -.14736868E+04 F= -.16249700E+04 E0= -.16249947E+04 EK= 0.53515E+02 SP= 0.98E+02 SK= 0.21E-01
Information: wavefunction orthogonal band 1208 0.8931
Information: wavefunction orthogonal band 1209 0.8835
Information: wavefunction orthogonal band 1210 0.8650
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162472992266E+04 0.24009E+00 -0.12149E+00 2422 0.776E-01 0.556E-01
RMM: 2 -0.162481577657E+04 -0.85854E-01 -0.35517E-01 2938 0.298E-01 0.101E+00
RMM: 3 -0.162489090277E+04 -0.75126E-01 -0.52527E-02 2579 0.128E-01 0.187E+00
RMM: 4 -0.162487841415E+04 0.12489E-01 -0.37182E-02 2516 0.105E-01 0.174E+00
RMM: 5 -0.162488501904E+04 -0.66049E-02 -0.15927E-02 2480 0.740E-02 0.219E+00
RMM: 6 -0.162477043502E+04 0.11458E+00 -0.59914E-03 2511 0.451E-02 0.500E-01
RMM: 7 -0.162476722064E+04 0.32144E-02 -0.36849E-03 2499 0.367E-02 0.250E-01
RMM: 8 -0.162476817270E+04 -0.95206E-03 -0.16958E-03 2497 0.246E-02 0.245E-01
RMM: 9 -0.162477030357E+04 -0.21309E-02 -0.16602E-03 2607 0.206E-02 0.280E-01
RMM: 10 -0.162476691698E+04 0.33866E-02 -0.11630E-03 2573 0.189E-02 0.159E-01
RMM: 11 -0.162476656730E+04 0.34968E-03 -0.48471E-04 2464 0.143E-02 0.117E-01
RMM: 12 -0.162476640469E+04 0.16261E-03 -0.18720E-04 2323 0.916E-03 0.591E-02
RMM: 13 -0.162476632562E+04 0.79065E-04 -0.57070E-05 2014 0.506E-03 0.266E-02
RMM: 14 -0.162476631881E+04 0.68173E-05 -0.20522E-05 1511 0.284E-03
2898 T= 1431. E= -.14736917E+04 F= -.16247663E+04 E0= -.16247875E+04 EK= 0.53099E+02 SP= 0.98E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 1205 0.8978
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162453694805E+04 0.22938E+00 -0.12133E+00 2423 0.780E-01 0.560E-01
RMM: 2 -0.162462487246E+04 -0.87924E-01 -0.34631E-01 2928 0.296E-01 0.133E+00
RMM: 3 -0.162468369176E+04 -0.58819E-01 -0.51551E-02 2613 0.127E-01 0.201E+00
RMM: 4 -0.162508108408E+04 -0.39739E+00 -0.46293E-02 2579 0.104E-01 0.352E+00
RMM: 5 -0.162463924359E+04 0.44184E+00 -0.26030E-02 2523 0.879E-02 0.196E+00
RMM: 6 -0.162457511938E+04 0.64124E-01 -0.12920E-02 2524 0.660E-02 0.350E-01
RMM: 7 -0.162457380280E+04 0.13166E-02 -0.41677E-03 2530 0.385E-02 0.293E-01
RMM: 8 -0.162457589403E+04 -0.20912E-02 -0.20195E-03 2499 0.258E-02 0.294E-01
RMM: 9 -0.162457563378E+04 0.26025E-03 -0.15917E-03 2549 0.205E-02 0.259E-01
RMM: 10 -0.162457344445E+04 0.21893E-02 -0.10029E-03 2525 0.178E-02 0.179E-01
RMM: 11 -0.162457302266E+04 0.42179E-03 -0.51276E-04 2482 0.144E-02 0.116E-01
RMM: 12 -0.162457277124E+04 0.25142E-03 -0.20786E-04 2350 0.948E-03 0.637E-02
RMM: 13 -0.162457269297E+04 0.78275E-04 -0.69137E-05 2137 0.557E-03 0.340E-02
RMM: 14 -0.162457267735E+04 0.15614E-04 -0.24522E-05 1573 0.306E-03 0.192E-02
RMM: 15 -0.162457267511E+04 0.22460E-05 -0.10493E-05 1375 0.196E-03
2899 T= 1422. E= -.14736934E+04 F= -.16245727E+04 E0= -.16245866E+04 EK= 0.52757E+02 SP= 0.98E+02 SK= 0.51E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162436713477E+04 0.20554E+00 -0.12449E+00 2424 0.793E-01 0.554E-01
RMM: 2 -0.162443608939E+04 -0.68955E-01 -0.35070E-01 2924 0.298E-01 0.113E+00
RMM: 3 -0.162456276699E+04 -0.12668E+00 -0.52303E-02 2639 0.127E-01 0.255E+00
RMM: 4 -0.162458018023E+04 -0.17413E-01 -0.36306E-02 2553 0.996E-02 0.177E+00
RMM: 5 -0.162452219294E+04 0.57987E-01 -0.18751E-02 2501 0.731E-02 0.215E+00
RMM: 6 -0.162440808698E+04 0.11411E+00 -0.10235E-02 2511 0.587E-02 0.508E-01
RMM: 7 -0.162440869250E+04 -0.60552E-03 -0.50214E-03 2545 0.397E-02 0.358E-01
RMM: 8 -0.162440962978E+04 -0.93728E-03 -0.29856E-03 2532 0.282E-02 0.416E-01
RMM: 9 -0.162440453884E+04 0.50909E-02 -0.17069E-03 2506 0.240E-02 0.218E-01
RMM: 10 -0.162440434263E+04 0.19621E-03 -0.11149E-03 2516 0.199E-02 0.192E-01
RMM: 11 -0.162440381585E+04 0.52679E-03 -0.62307E-04 2497 0.158E-02 0.106E-01
RMM: 12 -0.162440357508E+04 0.24077E-03 -0.22162E-04 2395 0.998E-03 0.521E-02
RMM: 13 -0.162440353950E+04 0.35574E-04 -0.70475E-05 2142 0.558E-03 0.320E-02
RMM: 14 -0.162440352670E+04 0.12807E-04 -0.28254E-05 1617 0.306E-03 0.206E-02
RMM: 15 -0.162440352361E+04 0.30903E-05 -0.11320E-05 1376 0.202E-03
2900 T= 1416. E= -.14736849E+04 F= -.16244035E+04 E0= -.16244087E+04 EK= 0.52519E+02 SP= 0.98E+02 SK= 0.70E-03
Information: wavefunction orthogonal band 1209 0.8995
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162431370604E+04 0.89821E-01 -0.12728E+00 2423 0.797E-01 0.540E-01
RMM: 2 -0.162435194105E+04 -0.38235E-01 -0.37578E-01 2940 0.301E-01 0.495E-01
RMM: 3 -0.162492667579E+04 -0.57473E+00 -0.67146E-02 2565 0.145E-01 0.507E+00
RMM: 4 -0.162443668367E+04 0.48999E+00 -0.32673E-02 2492 0.105E-01 0.188E+00
RMM: 5 -0.162441969136E+04 0.16992E-01 -0.14709E-02 2522 0.730E-02 0.121E+00
RMM: 6 -0.162436223340E+04 0.57458E-01 -0.73075E-03 2577 0.457E-02 0.485E-01
RMM: 7 -0.162435460228E+04 0.76311E-02 -0.37649E-03 2483 0.370E-02 0.343E-01
RMM: 8 -0.162435411115E+04 0.49113E-03 -0.17619E-03 2485 0.255E-02 0.237E-01
RMM: 9 -0.162435666562E+04 -0.25545E-02 -0.14967E-03 2561 0.204E-02 0.303E-01
RMM: 10 -0.162435477693E+04 0.18887E-02 -0.16270E-03 2663 0.204E-02 0.214E-01
RMM: 11 -0.162435297998E+04 0.17970E-02 -0.82077E-04 2518 0.170E-02 0.127E-01
RMM: 12 -0.162435262726E+04 0.35271E-03 -0.25715E-04 2359 0.106E-02 0.674E-02
RMM: 13 -0.162435256789E+04 0.59374E-04 -0.78744E-05 2179 0.587E-03 0.289E-02
RMM: 14 -0.162435256277E+04 0.51161E-05 -0.29978E-05 1629 0.311E-03
2901 T= 1414. E= -.14736786E+04 F= -.16243526E+04 E0= -.16243494E+04 EK= 0.52469E+02 SP= 0.98E+02 SK= 0.42E-03
Information: wavefunction orthogonal band 1204 0.8939
Information: wavefunction orthogonal band 1210 0.8983
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162449060991E+04 -0.13804E+00 -0.12544E+00 2423 0.791E-01 0.568E-01
RMM: 2 -0.162456690507E+04 -0.76295E-01 -0.37907E-01 2940 0.300E-01 0.108E+00
RMM: 3 -0.162469658643E+04 -0.12968E+00 -0.50758E-02 2618 0.127E-01 0.268E+00
RMM: 4 -0.162468970526E+04 0.68812E-02 -0.40983E-02 2516 0.107E-01 0.238E+00
RMM: 5 -0.162473289346E+04 -0.43188E-01 -0.26132E-02 2545 0.857E-02 0.212E+00
RMM: 6 -0.162454201078E+04 0.19088E+00 -0.12525E-02 2507 0.627E-02 0.561E-01
RMM: 7 -0.162453420893E+04 0.78019E-02 -0.61538E-03 2533 0.436E-02 0.421E-01
RMM: 8 -0.162453773013E+04 -0.35212E-02 -0.42046E-03 2568 0.321E-02 0.503E-01
RMM: 9 -0.162452960984E+04 0.81203E-02 -0.17860E-03 2478 0.252E-02 0.180E-01
RMM: 10 -0.162452965003E+04 -0.40191E-04 -0.99570E-04 2490 0.194E-02 0.159E-01
RMM: 11 -0.162452949800E+04 0.15204E-03 -0.70035E-04 2534 0.152E-02 0.123E-01
RMM: 12 -0.162452912055E+04 0.37745E-03 -0.27869E-04 2416 0.108E-02 0.686E-02
RMM: 13 -0.162452899169E+04 0.12886E-03 -0.89243E-05 2257 0.616E-03 0.367E-02
RMM: 14 -0.162452897150E+04 0.20188E-04 -0.30257E-05 1626 0.348E-03 0.203E-02
RMM: 15 -0.162452896886E+04 0.26380E-05 -0.11064E-05 1377 0.211E-03
2902 T= 1421. E= -.14736876E+04 F= -.16245290E+04 E0= -.16245188E+04 EK= 0.52706E+02 SP= 0.98E+02 SK= 0.44E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162483219943E+04 -0.30323E+00 -0.12694E+00 2424 0.795E-01 0.563E-01
RMM: 2 -0.162490039527E+04 -0.68196E-01 -0.38924E-01 2936 0.302E-01 0.118E+00
RMM: 3 -0.162503813750E+04 -0.13774E+00 -0.51364E-02 2600 0.129E-01 0.270E+00
RMM: 4 -0.162494076828E+04 0.97369E-01 -0.22831E-02 2550 0.877E-02 0.136E+00
RMM: 5 -0.162491603788E+04 0.24730E-01 -0.10562E-02 2516 0.569E-02 0.118E+00
RMM: 6 -0.162487708522E+04 0.38953E-01 -0.63797E-03 2490 0.479E-02 0.380E-01
RMM: 7 -0.162487771742E+04 -0.63220E-03 -0.30676E-03 2526 0.301E-02 0.421E-01
RMM: 8 -0.162487661214E+04 0.11053E-02 -0.20954E-03 2523 0.260E-02 0.354E-01
RMM: 9 -0.162487581324E+04 0.79890E-03 -0.17186E-03 2589 0.211E-02 0.286E-01
RMM: 10 -0.162487294041E+04 0.28728E-02 -0.10701E-03 2531 0.192E-02 0.184E-01
RMM: 11 -0.162487256578E+04 0.37463E-03 -0.55272E-04 2480 0.150E-02 0.105E-01
RMM: 12 -0.162487242424E+04 0.14153E-03 -0.22309E-04 2359 0.979E-03 0.585E-02
RMM: 13 -0.162487234201E+04 0.82228E-04 -0.70003E-05 2164 0.538E-03 0.359E-02
RMM: 14 -0.162487231412E+04 0.27893E-04 -0.24169E-05 1585 0.303E-03 0.240E-02
RMM: 15 -0.162487230550E+04 0.86181E-05 -0.86803E-06 1376 0.193E-03
2903 T= 1433. E= -.14737037E+04 F= -.16248723E+04 E0= -.16248564E+04 EK= 0.53172E+02 SP= 0.98E+02 SK= 0.11E-01
Information: wavefunction orthogonal band 1207 0.8640
Information: wavefunction orthogonal band 1208 0.8776
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162512580569E+04 -0.25349E+00 -0.12341E+00 2421 0.796E-01 0.570E-01
RMM: 2 -0.162517106387E+04 -0.45258E-01 -0.36260E-01 2940 0.297E-01 0.708E-01
RMM: 3 -0.162560309302E+04 -0.43203E+00 -0.59965E-02 2595 0.135E-01 0.429E+00
RMM: 4 -0.162524817533E+04 0.35492E+00 -0.28144E-02 2490 0.998E-02 0.124E+00
RMM: 5 -0.162524060383E+04 0.75715E-02 -0.13730E-02 2554 0.656E-02 0.169E+00
RMM: 6 -0.162517179307E+04 0.68811E-01 -0.89903E-03 2511 0.526E-02 0.689E-01
RMM: 7 -0.162516470419E+04 0.70889E-02 -0.34036E-03 2466 0.375E-02 0.349E-01
RMM: 8 -0.162516459129E+04 0.11290E-03 -0.16498E-03 2453 0.250E-02 0.257E-01
RMM: 9 -0.162516763138E+04 -0.30401E-02 -0.17815E-03 2600 0.212E-02 0.319E-01
RMM: 10 -0.162516394907E+04 0.36823E-02 -0.12891E-03 2584 0.196E-02 0.189E-01
RMM: 11 -0.162516353033E+04 0.41874E-03 -0.69061E-04 2499 0.163E-02 0.124E-01
RMM: 12 -0.162516332384E+04 0.20649E-03 -0.30948E-04 2429 0.112E-02 0.839E-02
RMM: 13 -0.162516309399E+04 0.22985E-03 -0.94752E-05 2290 0.618E-03 0.382E-02
RMM: 14 -0.162516305454E+04 0.39459E-04 -0.27728E-05 1615 0.341E-03 0.229E-02
RMM: 15 -0.162516304933E+04 0.52018E-05 -0.10591E-05 1377 0.209E-03
2904 T= 1446. E= -.14737259E+04 F= -.16251630E+04 E0= -.16251423E+04 EK= 0.53639E+02 SP= 0.98E+02 SK= 0.20E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162514770121E+04 0.15353E-01 -0.12476E+00 2421 0.805E-01 0.567E-01
RMM: 2 -0.162518603201E+04 -0.38331E-01 -0.34702E-01 2918 0.298E-01 0.478E-01
RMM: 3 -0.162588641411E+04 -0.70038E+00 -0.73747E-02 2626 0.143E-01 0.498E+00
RMM: 4 -0.162526051859E+04 0.62590E+00 -0.37622E-02 2466 0.114E-01 0.130E+00
RMM: 5 -0.162527176918E+04 -0.11251E-01 -0.17611E-02 2516 0.770E-02 0.158E+00
RMM: 6 -0.162519266535E+04 0.79104E-01 -0.78283E-03 2507 0.485E-02 0.686E-01
RMM: 7 -0.162518915546E+04 0.35099E-02 -0.48246E-03 2537 0.402E-02 0.406E-01
RMM: 8 -0.162519367105E+04 -0.45156E-02 -0.33898E-03 2558 0.297E-02 0.538E-01
RMM: 9 -0.162518412142E+04 0.95496E-02 -0.18229E-03 2526 0.246E-02 0.199E-01
RMM: 10 -0.162518422953E+04 -0.10811E-03 -0.10517E-03 2499 0.199E-02 0.187E-01
RMM: 11 -0.162518416267E+04 0.66864E-04 -0.88600E-04 2556 0.174E-02 0.153E-01
RMM: 12 -0.162518355338E+04 0.60929E-03 -0.35873E-04 2442 0.124E-02 0.648E-02
RMM: 13 -0.162518345982E+04 0.93561E-04 -0.92534E-05 2276 0.618E-03 0.387E-02
RMM: 14 -0.162518343636E+04 0.23464E-04 -0.37446E-05 1674 0.351E-03 0.271E-02
RMM: 15 -0.162518342589E+04 0.10469E-04 -0.13831E-05 1390 0.235E-03 0.150E-02
RMM: 16 -0.162518342541E+04 0.48017E-06 -0.67720E-06 1376 0.163E-03
2905 T= 1453. E= -.14737206E+04 F= -.16251834E+04 E0= -.16251602E+04 EK= 0.53912E+02 SP= 0.98E+02 SK= 0.28E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162493448170E+04 0.24894E+00 -0.13432E+00 2420 0.820E-01 0.578E-01
RMM: 2 -0.162498391422E+04 -0.49433E-01 -0.38341E-01 2914 0.312E-01 0.625E-01
RMM: 3 -0.162536592844E+04 -0.38201E+00 -0.66934E-02 2597 0.141E-01 0.320E+00
RMM: 4 -0.162507562330E+04 0.29031E+00 -0.36065E-02 2463 0.109E-01 0.164E+00
RMM: 5 -0.162508741154E+04 -0.11788E-01 -0.17146E-02 2581 0.718E-02 0.229E+00
RMM: 6 -0.162498621919E+04 0.10119E+00 -0.99893E-03 2490 0.562E-02 0.668E-01
RMM: 7 -0.162497634560E+04 0.98736E-02 -0.48127E-03 2497 0.423E-02 0.328E-01
RMM: 8 -0.162498099069E+04 -0.46451E-02 -0.32459E-03 2565 0.298E-02 0.411E-01
RMM: 9 -0.162497815173E+04 0.28390E-02 -0.24773E-03 2591 0.253E-02 0.301E-01
RMM: 10 -0.162497519623E+04 0.29555E-02 -0.12954E-03 2502 0.209E-02 0.179E-01
RMM: 11 -0.162497493579E+04 0.26044E-03 -0.77950E-04 2500 0.173E-02 0.141E-01
RMM: 12 -0.162497448960E+04 0.44620E-03 -0.35938E-04 2454 0.124E-02 0.787E-02
RMM: 13 -0.162497440207E+04 0.87522E-04 -0.10336E-04 2282 0.687E-03 0.495E-02
RMM: 14 -0.162497436433E+04 0.37747E-04 -0.33938E-05 1678 0.386E-03 0.209E-02
RMM: 15 -0.162497436175E+04 0.25801E-05 -0.13852E-05 1389 0.230E-03
2906 T= 1456. E= -.14737065E+04 F= -.16249744E+04 E0= -.16249524E+04 EK= 0.54007E+02 SP= 0.97E+02 SK= 0.37E-01
Information: wavefunction orthogonal band 1209 0.8855
Information: wavefunction orthogonal band 1210 0.8923
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162471611079E+04 0.25825E+00 -0.13679E+00 2420 0.829E-01 0.569E-01
RMM: 2 -0.162480967843E+04 -0.93568E-01 -0.39610E-01 2928 0.315E-01 0.133E+00
RMM: 3 -0.162487339189E+04 -0.63713E-01 -0.55040E-02 2611 0.132E-01 0.194E+00
RMM: 4 -0.162535602106E+04 -0.48263E+00 -0.51998E-02 2614 0.107E-01 0.415E+00
RMM: 5 -0.162480811485E+04 0.54791E+00 -0.26489E-02 2510 0.910E-02 0.130E+00
RMM: 6 -0.162476335477E+04 0.44760E-01 -0.13701E-02 2524 0.657E-02 0.519E-01
RMM: 7 -0.162476388609E+04 -0.53131E-03 -0.56101E-03 2534 0.415E-02 0.438E-01
RMM: 8 -0.162476669688E+04 -0.28108E-02 -0.40594E-03 2563 0.322E-02 0.515E-01
RMM: 9 -0.162475875870E+04 0.79382E-02 -0.24745E-03 2530 0.272E-02 0.244E-01
RMM: 10 -0.162475790883E+04 0.84987E-03 -0.10875E-03 2471 0.209E-02 0.198E-01
RMM: 11 -0.162475742881E+04 0.48002E-03 -0.64686E-04 2475 0.162E-02 0.126E-01
RMM: 12 -0.162475716209E+04 0.26672E-03 -0.25000E-04 2390 0.109E-02 0.638E-02
RMM: 13 -0.162475710064E+04 0.61456E-04 -0.83082E-05 2222 0.604E-03 0.325E-02
RMM: 14 -0.162475709185E+04 0.87826E-05 -0.29767E-05 1631 0.331E-03
2907 T= 1459. E= -.14736909E+04 F= -.16247571E+04 E0= -.16247415E+04 EK= 0.54136E+02 SP= 0.97E+02 SK= 0.47E-01
Information: wavefunction orthogonal band 1207 0.8982
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162474098674E+04 0.16114E-01 -0.13263E+00 2420 0.826E-01 0.573E-01
RMM: 2 -0.162493068224E+04 -0.18970E+00 -0.38470E-01 2917 0.310E-01 0.228E+00
RMM: 3 -0.162482844730E+04 0.10223E+00 -0.56279E-02 2576 0.135E-01 0.135E+00
RMM: 4 -0.162547536866E+04 -0.64692E+00 -0.54130E-02 2533 0.117E-01 0.503E+00
RMM: 5 -0.162478863450E+04 0.68673E+00 -0.27459E-02 2503 0.966E-02 0.733E-01
RMM: 6 -0.162478827662E+04 0.35788E-03 -0.82765E-03 2496 0.606E-02 0.450E-01
RMM: 7 -0.162478805970E+04 0.21691E-03 -0.54006E-03 2575 0.364E-02 0.498E-01
RMM: 8 -0.162478541687E+04 0.26428E-02 -0.29914E-03 2498 0.313E-02 0.362E-01
RMM: 9 -0.162478525751E+04 0.15936E-03 -0.26548E-03 2603 0.249E-02 0.343E-01
RMM: 10 -0.162478064322E+04 0.46143E-02 -0.12288E-03 2496 0.213E-02 0.176E-01
RMM: 11 -0.162478038909E+04 0.25412E-03 -0.58436E-04 2477 0.151E-02 0.116E-01
RMM: 12 -0.162478007672E+04 0.31238E-03 -0.22199E-04 2351 0.990E-03 0.575E-02
RMM: 13 -0.162478000459E+04 0.72131E-04 -0.75367E-05 2179 0.548E-03 0.354E-02
RMM: 14 -0.162477999142E+04 0.13164E-04 -0.26570E-05 1602 0.315E-03 0.215E-02
RMM: 15 -0.162477998812E+04 0.32997E-05 -0.12230E-05 1389 0.209E-03
2908 T= 1470. E= -.14736882E+04 F= -.16247800E+04 E0= -.16247746E+04 EK= 0.54529E+02 SP= 0.97E+02 SK= 0.56E-01
Information: wavefunction orthogonal band 1204 0.8866
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162508394941E+04 -0.30396E+00 -0.13091E+00 2420 0.809E-01 0.562E-01
RMM: 2 -0.162521648848E+04 -0.13254E+00 -0.38816E-01 2923 0.307E-01 0.176E+00
RMM: 3 -0.162518550559E+04 0.30983E-01 -0.52577E-02 2634 0.130E-01 0.164E+00
RMM: 4 -0.162543114074E+04 -0.24564E+00 -0.39118E-02 2528 0.105E-01 0.297E+00
RMM: 5 -0.162517608907E+04 0.25505E+00 -0.18932E-02 2489 0.785E-02 0.118E+00
RMM: 6 -0.162512880441E+04 0.47285E-01 -0.90266E-03 2489 0.569E-02 0.462E-01
RMM: 7 -0.162512537698E+04 0.34274E-02 -0.30143E-03 2461 0.350E-02 0.311E-01
RMM: 8 -0.162513407816E+04 -0.87012E-02 -0.33948E-03 2592 0.281E-02 0.516E-01
RMM: 9 -0.162512519122E+04 0.88869E-02 -0.21575E-03 2583 0.244E-02 0.256E-01
RMM: 10 -0.162512391369E+04 0.12775E-02 -0.10592E-03 2498 0.205E-02 0.173E-01
RMM: 11 -0.162512366610E+04 0.24760E-03 -0.48569E-04 2435 0.148E-02 0.851E-02
RMM: 12 -0.162512367222E+04 -0.61206E-05 -0.22823E-04 2396 0.935E-03 0.682E-02
RMM: 13 -0.162512349357E+04 0.17865E-03 -0.79536E-05 2234 0.564E-03 0.371E-02
RMM: 14 -0.162512346120E+04 0.32365E-04 -0.27679E-05 1615 0.331E-03 0.189E-02
RMM: 15 -0.162512345680E+04 0.44089E-05 -0.11694E-05 1382 0.213E-03
2909 T= 1489. E= -.14737059E+04 F= -.16251235E+04 E0= -.16251287E+04 EK= 0.55254E+02 SP= 0.96E+02 SK= 0.61E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162558322708E+04 -0.45977E+00 -0.13374E+00 2421 0.808E-01 0.581E-01
RMM: 2 -0.162574903588E+04 -0.16581E+00 -0.40766E-01 2941 0.312E-01 0.200E+00
RMM: 3 -0.162567613134E+04 0.72905E-01 -0.53935E-02 2639 0.131E-01 0.155E+00
RMM: 4 -0.162590115371E+04 -0.22502E+00 -0.43294E-02 2540 0.107E-01 0.260E+00
RMM: 5 -0.162573241307E+04 0.16874E+00 -0.23526E-02 2517 0.831E-02 0.159E+00
RMM: 6 -0.162562626090E+04 0.10615E+00 -0.10401E-02 2496 0.607E-02 0.397E-01
RMM: 7 -0.162562683365E+04 -0.57275E-03 -0.46369E-03 2563 0.390E-02 0.346E-01
RMM: 8 -0.162563392694E+04 -0.70933E-02 -0.32971E-03 2546 0.302E-02 0.481E-01
RMM: 9 -0.162562604067E+04 0.78863E-02 -0.19849E-03 2528 0.244E-02 0.227E-01
RMM: 10 -0.162562485333E+04 0.11873E-02 -0.10667E-03 2484 0.201E-02 0.154E-01
RMM: 11 -0.162562459159E+04 0.26174E-03 -0.50154E-04 2462 0.143E-02 0.118E-01
RMM: 12 -0.162562428886E+04 0.30273E-03 -0.18637E-04 2328 0.920E-03 0.521E-02
RMM: 13 -0.162562424543E+04 0.43429E-04 -0.73724E-05 2154 0.534E-03 0.326E-02
RMM: 14 -0.162562422891E+04 0.16519E-04 -0.29336E-05 1632 0.327E-03 0.192E-02
RMM: 15 -0.162562422152E+04 0.73966E-05 -0.12626E-05 1383 0.218E-03
2910 T= 1513. E= -.14737281E+04 F= -.16256242E+04 E0= -.16256368E+04 EK= 0.56147E+02 SP= 0.96E+02 SK= 0.61E-01
Information: wavefunction orthogonal band 1208 0.8725
Information: wavefunction orthogonal band 1209 0.8892
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162598883179E+04 -0.36460E+00 -0.13883E+00 2422 0.827E-01 0.593E-01
RMM: 2 -0.162610262009E+04 -0.11379E+00 -0.40739E-01 2932 0.318E-01 0.165E+00
RMM: 3 -0.162612004993E+04 -0.17430E-01 -0.55862E-02 2655 0.133E-01 0.194E+00
RMM: 4 -0.162613511993E+04 -0.15070E-01 -0.25444E-02 2551 0.910E-02 0.166E+00
RMM: 5 -0.162608889007E+04 0.46230E-01 -0.13039E-02 2503 0.630E-02 0.125E+00
RMM: 6 -0.162603790771E+04 0.50982E-01 -0.78495E-03 2525 0.501E-02 0.481E-01
RMM: 7 -0.162603394348E+04 0.39642E-02 -0.31571E-03 2479 0.338E-02 0.368E-01
RMM: 8 -0.162603649045E+04 -0.25470E-02 -0.26330E-03 2547 0.284E-02 0.388E-01
RMM: 9 -0.162603414724E+04 0.23432E-02 -0.22044E-03 2601 0.243E-02 0.316E-01
RMM: 10 -0.162603150970E+04 0.26375E-02 -0.14620E-03 2557 0.218E-02 0.174E-01
RMM: 11 -0.162603080251E+04 0.70719E-03 -0.62361E-04 2474 0.156E-02 0.111E-01
RMM: 12 -0.162603049608E+04 0.30643E-03 -0.21326E-04 2351 0.960E-03 0.521E-02
RMM: 13 -0.162603044055E+04 0.55532E-04 -0.61989E-05 2096 0.524E-03 0.270E-02
RMM: 14 -0.162603043431E+04 0.62373E-05 -0.22614E-05 1560 0.296E-03
2911 T= 1535. E= -.14737409E+04 F= -.16260304E+04 E0= -.16260463E+04 EK= 0.56949E+02 SP= 0.95E+02 SK= 0.54E-01
Information: wavefunction orthogonal band 1210 0.8914
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162616193271E+04 -0.13149E+00 -0.14592E+00 2420 0.851E-01 0.577E-01
RMM: 2 -0.162622232683E+04 -0.60394E-01 -0.40424E-01 2919 0.325E-01 0.891E-01
RMM: 3 -0.162641521828E+04 -0.19289E+00 -0.64211E-02 2586 0.142E-01 0.252E+00
RMM: 4 -0.162624047083E+04 0.17475E+00 -0.26825E-02 2504 0.956E-02 0.116E+00
RMM: 5 -0.162627393860E+04 -0.33468E-01 -0.11920E-02 2570 0.617E-02 0.164E+00
RMM: 6 -0.162622274046E+04 0.51198E-01 -0.70391E-03 2598 0.426E-02 0.651E-01
RMM: 7 -0.162620541274E+04 0.17328E-01 -0.34450E-03 2485 0.358E-02 0.319E-01
RMM: 8 -0.162620591995E+04 -0.50721E-03 -0.16767E-03 2458 0.256E-02 0.272E-01
RMM: 9 -0.162621016303E+04 -0.42431E-02 -0.20500E-03 2640 0.228E-02 0.368E-01
RMM: 10 -0.162620460024E+04 0.55628E-02 -0.14403E-03 2583 0.217E-02 0.187E-01
RMM: 11 -0.162620414996E+04 0.45029E-03 -0.62990E-04 2464 0.167E-02 0.106E-01
RMM: 12 -0.162620401476E+04 0.13520E-03 -0.21372E-04 2358 0.101E-02 0.537E-02
RMM: 13 -0.162620397420E+04 0.40551E-04 -0.60824E-05 2031 0.492E-03 0.285E-02
RMM: 14 -0.162620396413E+04 0.10070E-04 -0.20728E-05 1499 0.280E-03 0.199E-02
RMM: 15 -0.162620396097E+04 0.31677E-05 -0.87644E-06 1377 0.187E-03
2912 T= 1550. E= -.14737329E+04 F= -.16262040E+04 E0= -.16262208E+04 EK= 0.57510E+02 SP= 0.95E+02 SK= 0.44E-01
Information: wavefunction orthogonal band 1204 0.8876
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162619474756E+04 0.92166E-02 -0.16119E+00 2420 0.888E-01 0.599E-01
RMM: 2 -0.162636570086E+04 -0.17095E+00 -0.45238E-01 2910 0.343E-01 0.207E+00
RMM: 3 -0.162630786693E+04 0.57834E-01 -0.63735E-02 2614 0.143E-01 0.160E+00
RMM: 4 -0.162690560063E+04 -0.59773E+00 -0.59361E-02 2600 0.115E-01 0.397E+00
RMM: 5 -0.162629532532E+04 0.61028E+00 -0.34547E-02 2512 0.103E-01 0.128E+00
RMM: 6 -0.162624389602E+04 0.51429E-01 -0.12601E-02 2505 0.668E-02 0.392E-01
RMM: 7 -0.162624594968E+04 -0.20537E-02 -0.68974E-03 2624 0.417E-02 0.371E-01
RMM: 8 -0.162624312734E+04 0.28223E-02 -0.28223E-03 2464 0.313E-02 0.281E-01
RMM: 9 -0.162625006766E+04 -0.69403E-02 -0.27222E-03 2602 0.270E-02 0.391E-01
RMM: 10 -0.162624287715E+04 0.71905E-02 -0.20202E-03 2600 0.235E-02 0.226E-01
RMM: 11 -0.162624156812E+04 0.13090E-02 -0.69382E-04 2458 0.171E-02 0.116E-01
RMM: 12 -0.162624141632E+04 0.15180E-03 -0.24256E-04 2363 0.103E-02 0.732E-02
RMM: 13 -0.162624134575E+04 0.70572E-04 -0.79076E-05 2225 0.600E-03 0.274E-02
RMM: 14 -0.162624133776E+04 0.79828E-05 -0.29943E-05 1630 0.327E-03
2913 T= 1561. E= -.14737226E+04 F= -.16262413E+04 E0= -.16262578E+04 EK= 0.57894E+02 SP= 0.95E+02 SK= 0.32E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162630105645E+04 -0.59711E-01 -0.17034E+00 2422 0.906E-01 0.630E-01
RMM: 2 -0.162640107406E+04 -0.10002E+00 -0.49612E-01 2939 0.351E-01 0.113E+00
RMM: 3 -0.162651235448E+04 -0.11128E+00 -0.68970E-02 2582 0.149E-01 0.222E+00
RMM: 4 -0.162675783256E+04 -0.24548E+00 -0.43920E-02 2529 0.115E-01 0.362E+00
RMM: 5 -0.162641375649E+04 0.34408E+00 -0.20096E-02 2488 0.833E-02 0.146E+00
RMM: 6 -0.162635564820E+04 0.58108E-01 -0.10746E-02 2500 0.614E-02 0.425E-01
RMM: 7 -0.162635400974E+04 0.16385E-02 -0.41274E-03 2489 0.398E-02 0.400E-01
RMM: 8 -0.162635368124E+04 0.32850E-03 -0.21390E-03 2470 0.289E-02 0.256E-01
RMM: 9 -0.162635932107E+04 -0.56398E-02 -0.23169E-03 2621 0.246E-02 0.346E-01
RMM: 10 -0.162635390037E+04 0.54207E-02 -0.17995E-03 2631 0.216E-02 0.187E-01
RMM: 11 -0.162635294171E+04 0.95866E-03 -0.74810E-04 2486 0.170E-02 0.119E-01
RMM: 12 -0.162635249224E+04 0.44947E-03 -0.27565E-04 2424 0.108E-02 0.636E-02
RMM: 13 -0.162635236969E+04 0.12255E-03 -0.73193E-05 2185 0.570E-03 0.267E-02
RMM: 14 -0.162635235676E+04 0.12923E-04 -0.26865E-05 1592 0.313E-03 0.171E-02
RMM: 15 -0.162635235824E+04 -0.14788E-05 -0.11299E-05 1382 0.208E-03
2914 T= 1571. E= -.14737220E+04 F= -.16263524E+04 E0= -.16263676E+04 EK= 0.58285E+02 SP= 0.94E+02 SK= 0.20E-01
Information: wavefunction orthogonal band 1206 0.8987
Information: wavefunction orthogonal band 1210 0.8726
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162659386476E+04 -0.24151E+00 -0.17042E+00 2421 0.900E-01 0.626E-01
RMM: 2 -0.162667127534E+04 -0.77411E-01 -0.49596E-01 2956 0.349E-01 0.953E-01
RMM: 3 -0.162694191862E+04 -0.27064E+00 -0.69318E-02 2616 0.147E-01 0.331E+00
RMM: 4 -0.162693847935E+04 0.34393E-02 -0.47687E-02 2532 0.118E-01 0.285E+00
RMM: 5 -0.162673658152E+04 0.20190E+00 -0.24464E-02 2497 0.889E-02 0.152E+00
RMM: 6 -0.162665118861E+04 0.85393E-01 -0.11911E-02 2517 0.625E-02 0.466E-01
RMM: 7 -0.162664779710E+04 0.33915E-02 -0.50903E-03 2518 0.414E-02 0.391E-01
RMM: 8 -0.162665202538E+04 -0.42283E-02 -0.29067E-03 2524 0.304E-02 0.392E-01
RMM: 9 -0.162664864752E+04 0.33779E-02 -0.21527E-03 2541 0.247E-02 0.330E-01
RMM: 10 -0.162664581496E+04 0.28326E-02 -0.16196E-03 2546 0.233E-02 0.205E-01
RMM: 11 -0.162664523709E+04 0.57788E-03 -0.74508E-04 2469 0.179E-02 0.135E-01
RMM: 12 -0.162664494378E+04 0.29330E-03 -0.27910E-04 2404 0.113E-02 0.678E-02
RMM: 13 -0.162664488128E+04 0.62505E-04 -0.87509E-05 2265 0.634E-03 0.295E-02
RMM: 14 -0.162664488254E+04 -0.12612E-05 -0.34250E-05 1658 0.343E-03
2915 T= 1585. E= -.14737297E+04 F= -.16266449E+04 E0= -.16266577E+04 EK= 0.58783E+02 SP= 0.94E+02 SK= 0.99E-02
Information: wavefunction orthogonal band 1208 0.8761
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162695238786E+04 -0.30751E+00 -0.15913E+00 2420 0.879E-01 0.647E-01
RMM: 2 -0.162731182477E+04 -0.35944E+00 -0.46741E-01 2927 0.343E-01 0.344E+00
RMM: 3 -0.162703265760E+04 0.27917E+00 -0.70963E-02 2567 0.152E-01 0.131E+00
RMM: 4 -0.162736277601E+04 -0.33012E+00 -0.47724E-02 2610 0.112E-01 0.278E+00
RMM: 5 -0.162703446461E+04 0.32831E+00 -0.22601E-02 2494 0.826E-02 0.113E+00
RMM: 6 -0.162700695456E+04 0.27510E-01 -0.11371E-02 2522 0.600E-02 0.560E-01
RMM: 7 -0.162700002131E+04 0.69333E-02 -0.39841E-03 2483 0.380E-02 0.363E-01
RMM: 8 -0.162700483655E+04 -0.48152E-02 -0.31862E-03 2557 0.309E-02 0.394E-01
RMM: 9 -0.162700177837E+04 0.30582E-02 -0.19457E-03 2537 0.236E-02 0.280E-01
RMM: 10 -0.162699871958E+04 0.30588E-02 -0.11142E-03 2486 0.212E-02 0.145E-01
RMM: 11 -0.162699854094E+04 0.17864E-03 -0.45274E-04 2419 0.142E-02 0.873E-02
RMM: 12 -0.162699842079E+04 0.12015E-03 -0.14948E-04 2320 0.831E-03 0.465E-02
RMM: 13 -0.162699839922E+04 0.21578E-04 -0.63277E-05 2026 0.460E-03 0.327E-02
RMM: 14 -0.162699838512E+04 0.14100E-04 -0.21604E-05 1530 0.287E-03 0.188E-02
RMM: 15 -0.162699838354E+04 0.15751E-05 -0.10389E-05 1375 0.198E-03
2916 T= 1597. E= -.14737424E+04 F= -.16269984E+04 E0= -.16270066E+04 EK= 0.59258E+02 SP= 0.94E+02 SK= 0.24E-02
Information: wavefunction orthogonal band 1209 0.8965
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162712351713E+04 -0.12513E+00 -0.15988E+00 2420 0.883E-01 0.658E-01
RMM: 2 -0.162733183853E+04 -0.20832E+00 -0.45615E-01 2912 0.342E-01 0.249E+00
RMM: 3 -0.162724377026E+04 0.88068E-01 -0.67179E-02 2606 0.147E-01 0.180E+00
RMM: 4 -0.162767524186E+04 -0.43147E+00 -0.56676E-02 2627 0.113E-01 0.296E+00
RMM: 5 -0.162722430790E+04 0.45093E+00 -0.27552E-02 2517 0.901E-02 0.149E+00
RMM: 6 -0.162717332271E+04 0.50985E-01 -0.13194E-02 2514 0.655E-02 0.524E-01
RMM: 7 -0.162717368047E+04 -0.35776E-03 -0.69905E-03 2611 0.429E-02 0.404E-01
RMM: 8 -0.162718379859E+04 -0.10118E-01 -0.47359E-03 2575 0.350E-02 0.513E-01
RMM: 9 -0.162717084273E+04 0.12956E-01 -0.24802E-03 2531 0.268E-02 0.227E-01
RMM: 10 -0.162716977680E+04 0.10659E-02 -0.13334E-03 2491 0.227E-02 0.210E-01
RMM: 11 -0.162716930805E+04 0.46875E-03 -0.69362E-04 2466 0.171E-02 0.124E-01
RMM: 12 -0.162716907998E+04 0.22806E-03 -0.24586E-04 2390 0.106E-02 0.648E-02
RMM: 13 -0.162716902043E+04 0.59557E-04 -0.77628E-05 2216 0.595E-03 0.307E-02
RMM: 14 -0.162716902003E+04 0.39210E-06 -0.32101E-05 1647 0.325E-03
2917 T= 1603. E= -.14737566E+04 F= -.16271690E+04 E0= -.16271702E+04 EK= 0.59453E+02 SP= 0.94E+02 SK= 0.38E-04
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162694891313E+04 0.22011E+00 -0.16463E+00 2420 0.894E-01 0.674E-01
RMM: 2 -0.162712663159E+04 -0.17772E+00 -0.46488E-01 2929 0.347E-01 0.216E+00
RMM: 3 -0.162708170456E+04 0.44927E-01 -0.67943E-02 2590 0.148E-01 0.189E+00
RMM: 4 -0.162806666210E+04 -0.98496E+00 -0.77353E-02 2552 0.134E-01 0.543E+00
RMM: 5 -0.162700222262E+04 0.10644E+01 -0.40606E-02 2514 0.115E-01 0.624E-01
RMM: 6 -0.162701700127E+04 -0.14779E-01 -0.14732E-02 2576 0.691E-02 0.764E-01
RMM: 7 -0.162699800737E+04 0.18994E-01 -0.56804E-03 2460 0.447E-02 0.392E-01
RMM: 8 -0.162700025101E+04 -0.22436E-02 -0.29541E-03 2501 0.318E-02 0.329E-01
RMM: 9 -0.162699926005E+04 0.99096E-03 -0.18608E-03 2525 0.226E-02 0.277E-01
RMM: 10 -0.162699660559E+04 0.26545E-02 -0.12611E-03 2522 0.207E-02 0.218E-01
RMM: 11 -0.162699573405E+04 0.87155E-03 -0.62661E-04 2477 0.158E-02 0.123E-01
RMM: 12 -0.162699548392E+04 0.25013E-03 -0.23545E-04 2361 0.103E-02 0.716E-02
RMM: 13 -0.162699541402E+04 0.69893E-04 -0.85275E-05 2251 0.587E-03 0.425E-02
RMM: 14 -0.162699539279E+04 0.21232E-04 -0.33946E-05 1661 0.351E-03 0.202E-02
RMM: 15 -0.162699539034E+04 0.24519E-05 -0.11541E-05 1380 0.206E-03
2918 T= 1596. E= -.14737526E+04 F= -.16269954E+04 E0= -.16269899E+04 EK= 0.59223E+02 SP= 0.94E+02 SK= 0.37E-02
Information: wavefunction orthogonal band 1208 0.8949
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162650269282E+04 0.49270E+00 -0.16593E+00 2421 0.894E-01 0.618E-01
RMM: 2 -0.162655276883E+04 -0.50076E-01 -0.46109E-01 2950 0.346E-01 0.475E-01
RMM: 3 -0.162719676373E+04 -0.64399E+00 -0.88767E-02 2624 0.158E-01 0.443E+00
RMM: 4 -0.162666240599E+04 0.53436E+00 -0.40492E-02 2501 0.116E-01 0.195E+00
RMM: 5 -0.162672201988E+04 -0.59614E-01 -0.25500E-02 2548 0.867E-02 0.224E+00
RMM: 6 -0.162655659202E+04 0.16543E+00 -0.11103E-02 2504 0.601E-02 0.726E-01
RMM: 7 -0.162655249109E+04 0.41009E-02 -0.69184E-03 2553 0.472E-02 0.338E-01
RMM: 8 -0.162657233698E+04 -0.19846E-01 -0.54142E-03 2599 0.367E-02 0.608E-01
RMM: 9 -0.162655157394E+04 0.20763E-01 -0.30347E-03 2559 0.293E-02 0.262E-01
RMM: 10 -0.162655057959E+04 0.99435E-03 -0.14652E-03 2493 0.233E-02 0.203E-01
RMM: 11 -0.162655053976E+04 0.39826E-04 -0.10679E-03 2531 0.196E-02 0.179E-01
RMM: 12 -0.162654992449E+04 0.61528E-03 -0.42250E-04 2438 0.139E-02 0.692E-02
RMM: 13 -0.162654985420E+04 0.70288E-04 -0.12116E-04 2328 0.733E-03 0.350E-02
RMM: 14 -0.162654984847E+04 0.57345E-05 -0.44125E-05 1749 0.388E-03
2919 T= 1581. E= -.14737367E+04 F= -.16265498E+04 E0= -.16265401E+04 EK= 0.58639E+02 SP= 0.94E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 1210 0.8475
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162601630430E+04 0.53355E+00 -0.15467E+00 2420 0.868E-01 0.614E-01
RMM: 2 -0.162608299662E+04 -0.66692E-01 -0.43099E-01 2944 0.334E-01 0.941E-01
RMM: 3 -0.162640971303E+04 -0.32672E+00 -0.65615E-02 2601 0.143E-01 0.367E+00
RMM: 4 -0.162618087902E+04 0.22883E+00 -0.43858E-02 2543 0.112E-01 0.140E+00
RMM: 5 -0.162620775225E+04 -0.26873E-01 -0.22026E-02 2548 0.798E-02 0.199E+00
RMM: 6 -0.162607283319E+04 0.13492E+00 -0.11623E-02 2512 0.594E-02 0.854E-01
RMM: 7 -0.162606272955E+04 0.10104E-01 -0.66986E-03 2533 0.476E-02 0.337E-01
RMM: 8 -0.162606203715E+04 0.69240E-03 -0.26358E-03 2494 0.308E-02 0.309E-01
RMM: 9 -0.162606380521E+04 -0.17681E-02 -0.19467E-03 2521 0.258E-02 0.309E-01
RMM: 10 -0.162606318641E+04 0.61880E-03 -0.14457E-03 2556 0.199E-02 0.251E-01
RMM: 11 -0.162606072372E+04 0.24627E-02 -0.89757E-04 2542 0.177E-02 0.160E-01
RMM: 12 -0.162606023012E+04 0.49360E-03 -0.34096E-04 2432 0.124E-02 0.641E-02
RMM: 13 -0.162606019687E+04 0.33250E-04 -0.98290E-05 2292 0.661E-03 0.461E-02
RMM: 14 -0.162606017660E+04 0.20268E-04 -0.38705E-05 1701 0.377E-03 0.312E-02
RMM: 15 -0.162606016314E+04 0.13458E-04 -0.14849E-05 1405 0.246E-03 0.153E-02
RMM: 16 -0.162606016225E+04 0.89729E-06 -0.70021E-06 1373 0.162E-03
2920 T= 1562. E= -.14737186E+04 F= -.16260602E+04 E0= -.16260495E+04 EK= 0.57938E+02 SP= 0.94E+02 SK= 0.22E-01
Information: wavefunction orthogonal band 1203 0.8442
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162566681976E+04 0.39334E+00 -0.15069E+00 2421 0.849E-01 0.592E-01
RMM: 2 -0.162578498326E+04 -0.11816E+00 -0.42367E-01 2938 0.330E-01 0.169E+00
RMM: 3 -0.162580244560E+04 -0.17462E-01 -0.57713E-02 2637 0.135E-01 0.199E+00
RMM: 4 -0.162583363275E+04 -0.31187E-01 -0.32985E-02 2527 0.101E-01 0.200E+00
RMM: 5 -0.162580602169E+04 0.27611E-01 -0.16315E-02 2502 0.716E-02 0.141E+00
RMM: 6 -0.162571642905E+04 0.89593E-01 -0.78310E-03 2506 0.504E-02 0.443E-01
RMM: 7 -0.162571308815E+04 0.33409E-02 -0.39871E-03 2508 0.380E-02 0.365E-01
RMM: 8 -0.162572866176E+04 -0.15574E-01 -0.46053E-03 2666 0.328E-02 0.628E-01
RMM: 9 -0.162571157168E+04 0.17090E-01 -0.25938E-03 2575 0.273E-02 0.224E-01
RMM: 10 -0.162571163420E+04 -0.62515E-04 -0.13866E-03 2525 0.224E-02 0.220E-01
RMM: 11 -0.162571078367E+04 0.85053E-03 -0.61824E-04 2458 0.162E-02 0.120E-01
RMM: 12 -0.162571059534E+04 0.18832E-03 -0.23273E-04 2358 0.102E-02 0.553E-02
RMM: 13 -0.162571055310E+04 0.42248E-04 -0.65987E-05 2087 0.524E-03 0.273E-02
RMM: 14 -0.162571054211E+04 0.10989E-04 -0.28903E-05 1623 0.286E-03 0.225E-02
RMM: 15 -0.162571053432E+04 0.77908E-05 -0.99163E-06 1375 0.200E-03
2921 T= 1545. E= -.14737197E+04 F= -.16257105E+04 E0= -.16257007E+04 EK= 0.57302E+02 SP= 0.95E+02 SK= 0.32E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162544025699E+04 0.27029E+00 -0.14682E+00 2422 0.841E-01 0.598E-01
RMM: 2 -0.162555100418E+04 -0.11075E+00 -0.41030E-01 2933 0.326E-01 0.151E+00
RMM: 3 -0.162559273715E+04 -0.41733E-01 -0.58532E-02 2666 0.135E-01 0.218E+00
RMM: 4 -0.162565435470E+04 -0.61618E-01 -0.40514E-02 2542 0.106E-01 0.184E+00
RMM: 5 -0.162563826370E+04 0.16091E-01 -0.20304E-02 2516 0.774E-02 0.205E+00
RMM: 6 -0.162548690881E+04 0.15135E+00 -0.10419E-02 2509 0.584E-02 0.478E-01
RMM: 7 -0.162549161941E+04 -0.47106E-02 -0.54390E-03 2541 0.419E-02 0.514E-01
RMM: 8 -0.162548811121E+04 0.35082E-02 -0.34346E-03 2537 0.311E-02 0.460E-01
RMM: 9 -0.162548323119E+04 0.48800E-02 -0.18305E-03 2504 0.265E-02 0.207E-01
RMM: 10 -0.162548325381E+04 -0.22620E-04 -0.11718E-03 2507 0.212E-02 0.185E-01
RMM: 11 -0.162548283603E+04 0.41778E-03 -0.60324E-04 2473 0.159E-02 0.928E-02
RMM: 12 -0.162548265950E+04 0.17654E-03 -0.21079E-04 2417 0.931E-03 0.583E-02
RMM: 13 -0.162548256409E+04 0.95410E-04 -0.77649E-05 2191 0.526E-03 0.332E-02
RMM: 14 -0.162548254796E+04 0.16127E-04 -0.28366E-05 1628 0.324E-03 0.210E-02
RMM: 15 -0.162548254467E+04 0.32876E-05 -0.11109E-05 1374 0.211E-03
2922 T= 1530. E= -.14737227E+04 F= -.16254825E+04 E0= -.16254731E+04 EK= 0.56747E+02 SP= 0.95E+02 SK= 0.40E-01
Information: wavefunction orthogonal band 1199 0.8972
Information: wavefunction orthogonal band 1203 0.8984
Information: wavefunction orthogonal band 1210 0.8817
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162525939972E+04 0.22315E+00 -0.13518E+00 2422 0.822E-01 0.586E-01
RMM: 2 -0.162537260961E+04 -0.11321E+00 -0.35407E-01 2908 0.314E-01 0.144E+00
RMM: 3 -0.162540091266E+04 -0.28303E-01 -0.55122E-02 2664 0.130E-01 0.215E+00
RMM: 4 -0.162558600082E+04 -0.18509E+00 -0.45503E-02 2537 0.110E-01 0.279E+00
RMM: 5 -0.162549113371E+04 0.94867E-01 -0.29759E-02 2544 0.898E-02 0.213E+00
RMM: 6 -0.162530072490E+04 0.19041E+00 -0.14675E-02 2514 0.702E-02 0.434E-01
RMM: 7 -0.162530890990E+04 -0.81850E-02 -0.73170E-03 2579 0.446E-02 0.579E-01
RMM: 8 -0.162529860079E+04 0.10309E-01 -0.30268E-03 2475 0.314E-02 0.393E-01
RMM: 9 -0.162529659366E+04 0.20071E-02 -0.21292E-03 2545 0.265E-02 0.222E-01
RMM: 10 -0.162529597787E+04 0.61579E-03 -0.10426E-03 2474 0.208E-02 0.155E-01
RMM: 11 -0.162529593119E+04 0.46685E-04 -0.62453E-04 2484 0.159E-02 0.130E-01
RMM: 12 -0.162529568329E+04 0.24789E-03 -0.26267E-04 2423 0.106E-02 0.714E-02
RMM: 13 -0.162529554227E+04 0.14102E-03 -0.89589E-05 2264 0.608E-03 0.358E-02
RMM: 14 -0.162529552220E+04 0.20073E-04 -0.33702E-05 1655 0.350E-03 0.210E-02
RMM: 15 -0.162529551793E+04 0.42636E-05 -0.12387E-05 1387 0.224E-03
2923 T= 1515. E= -.14737213E+04 F= -.16252955E+04 E0= -.16252854E+04 EK= 0.56212E+02 SP= 0.95E+02 SK= 0.45E-01
Information: wavefunction orthogonal band 1209 0.8504
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162504949932E+04 0.24602E+00 -0.12784E+00 2422 0.805E-01 0.576E-01
RMM: 2 -0.162510195893E+04 -0.52460E-01 -0.33016E-01 2925 0.306E-01 0.843E-01
RMM: 3 -0.162536699998E+04 -0.26504E+00 -0.56490E-02 2640 0.130E-01 0.321E+00
RMM: 4 -0.162540070506E+04 -0.33705E-01 -0.40542E-02 2565 0.104E-01 0.243E+00
RMM: 5 -0.162515275494E+04 0.24795E+00 -0.18872E-02 2501 0.774E-02 0.182E+00
RMM: 6 -0.162508799292E+04 0.64762E-01 -0.11674E-02 2522 0.617E-02 0.496E-01
RMM: 7 -0.162508604706E+04 0.19459E-02 -0.51008E-03 2548 0.411E-02 0.345E-01
RMM: 8 -0.162508780505E+04 -0.17580E-02 -0.24754E-03 2490 0.289E-02 0.326E-01
RMM: 9 -0.162508739061E+04 0.41444E-03 -0.18050E-03 2533 0.224E-02 0.303E-01
RMM: 10 -0.162508416079E+04 0.32298E-02 -0.12405E-03 2532 0.205E-02 0.184E-01
RMM: 11 -0.162508376460E+04 0.39619E-03 -0.67111E-04 2500 0.163E-02 0.118E-01
RMM: 12 -0.162508342562E+04 0.33898E-03 -0.25266E-04 2398 0.105E-02 0.647E-02
RMM: 13 -0.162508336851E+04 0.57106E-04 -0.77273E-05 2221 0.601E-03 0.320E-02
RMM: 14 -0.162508336197E+04 0.65412E-05 -0.31320E-05 1642 0.323E-03
2924 T= 1500. E= -.14737308E+04 F= -.16250834E+04 E0= -.16250711E+04 EK= 0.55631E+02 SP= 0.96E+02 SK= 0.47E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162472888808E+04 0.35448E+00 -0.13010E+00 2422 0.810E-01 0.594E-01
RMM: 2 -0.162491801182E+04 -0.18912E+00 -0.35178E-01 2907 0.310E-01 0.236E+00
RMM: 3 -0.162480477756E+04 0.11323E+00 -0.52790E-02 2625 0.129E-01 0.137E+00
RMM: 4 -0.162491400301E+04 -0.10923E+00 -0.35843E-02 2529 0.102E-01 0.242E+00
RMM: 5 -0.162487975006E+04 0.34253E-01 -0.19754E-02 2512 0.782E-02 0.142E+00
RMM: 6 -0.162476842224E+04 0.11133E+00 -0.75680E-03 2503 0.502E-02 0.372E-01
RMM: 7 -0.162476858887E+04 -0.16662E-03 -0.50300E-03 2537 0.397E-02 0.393E-01
RMM: 8 -0.162476552285E+04 0.30660E-02 -0.23813E-03 2468 0.301E-02 0.244E-01
RMM: 9 -0.162477019878E+04 -0.46759E-02 -0.18346E-03 2551 0.237E-02 0.342E-01
RMM: 10 -0.162476581885E+04 0.43799E-02 -0.14639E-03 2580 0.197E-02 0.213E-01
RMM: 11 -0.162476443879E+04 0.13801E-02 -0.54315E-04 2452 0.144E-02 0.109E-01
RMM: 12 -0.162476424222E+04 0.19657E-03 -0.17641E-04 2296 0.884E-03 0.456E-02
RMM: 13 -0.162476421783E+04 0.24387E-04 -0.56847E-05 1944 0.468E-03 0.242E-02
RMM: 14 -0.162476421432E+04 0.35118E-05 -0.22858E-05 1563 0.282E-03
2925 T= 1482. E= -.14737207E+04 F= -.16247642E+04 E0= -.16247475E+04 EK= 0.54967E+02 SP= 0.96E+02 SK= 0.44E-01
Information: wavefunction orthogonal band 1206 0.8727
Information: wavefunction orthogonal band 1208 0.8995
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162438156477E+04 0.38265E+00 -0.12983E+00 2423 0.814E-01 0.590E-01
RMM: 2 -0.162475832562E+04 -0.37676E+00 -0.35101E-01 2887 0.308E-01 0.335E+00
RMM: 3 -0.162444193933E+04 0.31639E+00 -0.57649E-02 2561 0.137E-01 0.120E+00
RMM: 4 -0.162480159921E+04 -0.35966E+00 -0.55449E-02 2574 0.116E-01 0.312E+00
RMM: 5 -0.162455316656E+04 0.24843E+00 -0.32646E-02 2547 0.924E-02 0.160E+00
RMM: 6 -0.162442224575E+04 0.13092E+00 -0.14491E-02 2502 0.694E-02 0.509E-01
RMM: 7 -0.162442082576E+04 0.14200E-02 -0.69129E-03 2563 0.446E-02 0.358E-01
RMM: 8 -0.162443263523E+04 -0.11809E-01 -0.55192E-03 2585 0.358E-02 0.706E-01
RMM: 9 -0.162441637423E+04 0.16261E-01 -0.28120E-03 2515 0.312E-02 0.238E-01
RMM: 10 -0.162441587775E+04 0.49647E-03 -0.13601E-03 2485 0.232E-02 0.163E-01
RMM: 11 -0.162441563855E+04 0.23921E-03 -0.53293E-04 2430 0.154E-02 0.104E-01
RMM: 12 -0.162441549489E+04 0.14366E-03 -0.23257E-04 2368 0.954E-03 0.654E-02
RMM: 13 -0.162441540669E+04 0.88196E-04 -0.79820E-05 2177 0.567E-03 0.309E-02
RMM: 14 -0.162441539037E+04 0.16322E-04 -0.33312E-05 1659 0.320E-03 0.217E-02
RMM: 15 -0.162441538147E+04 0.89026E-05 -0.12448E-05 1384 0.222E-03
2926 T= 1464. E= -.14736979E+04 F= -.16244154E+04 E0= -.16243931E+04 EK= 0.54307E+02 SP= 0.96E+02 SK= 0.38E-01
Information: wavefunction orthogonal band 1204 0.8940
Information: wavefunction orthogonal band 1210 0.8844
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162421229231E+04 0.20310E+00 -0.12408E+00 2422 0.802E-01 0.577E-01
RMM: 2 -0.162436240683E+04 -0.15011E+00 -0.31846E-01 2896 0.296E-01 0.196E+00
RMM: 3 -0.162429155714E+04 0.70850E-01 -0.49429E-02 2638 0.125E-01 0.144E+00
RMM: 4 -0.162486643545E+04 -0.57488E+00 -0.49192E-02 2558 0.109E-01 0.422E+00
RMM: 5 -0.162427879318E+04 0.58764E+00 -0.30762E-02 2523 0.972E-02 0.950E-01
RMM: 6 -0.162425636995E+04 0.22423E-01 -0.10455E-02 2499 0.622E-02 0.548E-01
RMM: 7 -0.162424805247E+04 0.83175E-02 -0.43654E-03 2479 0.391E-02 0.408E-01
RMM: 8 -0.162425574217E+04 -0.76897E-02 -0.44874E-03 2596 0.345E-02 0.513E-01
RMM: 9 -0.162424753652E+04 0.82056E-02 -0.30645E-03 2597 0.282E-02 0.275E-01
RMM: 10 -0.162424504372E+04 0.24928E-02 -0.14259E-03 2513 0.219E-02 0.188E-01
RMM: 11 -0.162424433992E+04 0.70380E-03 -0.62683E-04 2454 0.161E-02 0.112E-01
RMM: 12 -0.162424414535E+04 0.19457E-03 -0.23316E-04 2325 0.101E-02 0.636E-02
RMM: 13 -0.162424406701E+04 0.78344E-04 -0.72802E-05 2192 0.568E-03 0.345E-02
RMM: 14 -0.162424404400E+04 0.23004E-04 -0.26072E-05 1593 0.310E-03 0.194E-02
RMM: 15 -0.162424403860E+04 0.54014E-05 -0.92948E-06 1375 0.189E-03
2927 T= 1452. E= -.14736836E+04 F= -.16242440E+04 E0= -.16242181E+04 EK= 0.53851E+02 SP= 0.97E+02 SK= 0.30E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162433674569E+04 -0.92702E-01 -0.12119E+00 2421 0.792E-01 0.570E-01
RMM: 2 -0.162443131728E+04 -0.94572E-01 -0.31796E-01 2919 0.291E-01 0.130E+00
RMM: 3 -0.162444825562E+04 -0.16938E-01 -0.48909E-02 2618 0.124E-01 0.158E+00
RMM: 4 -0.162485822567E+04 -0.40997E+00 -0.39883E-02 2553 0.104E-01 0.420E+00
RMM: 5 -0.162440492883E+04 0.45330E+00 -0.19442E-02 2472 0.817E-02 0.996E-01
RMM: 6 -0.162437617217E+04 0.28757E-01 -0.92707E-03 2518 0.572E-02 0.471E-01
RMM: 7 -0.162437078735E+04 0.53848E-02 -0.35773E-03 2468 0.369E-02 0.336E-01
RMM: 8 -0.162437312877E+04 -0.23414E-02 -0.26138E-03 2525 0.292E-02 0.349E-01
RMM: 9 -0.162437461666E+04 -0.14879E-02 -0.24367E-03 2605 0.254E-02 0.335E-01
RMM: 10 -0.162436998438E+04 0.46323E-02 -0.15281E-03 2585 0.202E-02 0.163E-01
RMM: 11 -0.162436925269E+04 0.73169E-03 -0.62422E-04 2475 0.156E-02 0.110E-01
RMM: 12 -0.162436901665E+04 0.23605E-03 -0.23918E-04 2363 0.996E-03 0.606E-02
RMM: 13 -0.162436893192E+04 0.84726E-04 -0.73318E-05 2195 0.551E-03 0.376E-02
RMM: 14 -0.162436888927E+04 0.42647E-04 -0.23965E-05 1575 0.299E-03 0.170E-02
RMM: 15 -0.162436888545E+04 0.38210E-05 -0.85887E-06 1377 0.185E-03
2928 T= 1448. E= -.14736881E+04 F= -.16243689E+04 E0= -.16243432E+04 EK= 0.53717E+02 SP= 0.97E+02 SK= 0.21E-01
Information: wavefunction orthogonal band 1209 0.8997
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162465104154E+04 -0.28215E+00 -0.11997E+00 2421 0.787E-01 0.582E-01
RMM: 2 -0.162472614872E+04 -0.75107E-01 -0.31377E-01 2917 0.290E-01 0.101E+00
RMM: 3 -0.162482425111E+04 -0.98102E-01 -0.51821E-02 2617 0.126E-01 0.199E+00
RMM: 4 -0.162481501579E+04 0.92353E-02 -0.33762E-02 2511 0.101E-01 0.202E+00
RMM: 5 -0.162486188340E+04 -0.46868E-01 -0.17210E-02 2509 0.738E-02 0.248E+00
RMM: 6 -0.162468715202E+04 0.17473E+00 -0.86361E-03 2488 0.552E-02 0.463E-01
RMM: 7 -0.162468529742E+04 0.18546E-02 -0.49386E-03 2537 0.405E-02 0.309E-01
RMM: 8 -0.162468552882E+04 -0.23140E-03 -0.21321E-03 2466 0.282E-02 0.284E-01
RMM: 9 -0.162468920884E+04 -0.36800E-02 -0.21644E-03 2592 0.248E-02 0.350E-01
RMM: 10 -0.162468557035E+04 0.36385E-02 -0.19561E-03 2624 0.223E-02 0.251E-01
RMM: 11 -0.162468354498E+04 0.20254E-02 -0.85934E-04 2511 0.180E-02 0.129E-01
RMM: 12 -0.162468323091E+04 0.31406E-03 -0.30678E-04 2412 0.114E-02 0.623E-02
RMM: 13 -0.162468315451E+04 0.76410E-04 -0.85616E-05 2257 0.619E-03 0.344E-02
RMM: 14 -0.162468313719E+04 0.17320E-04 -0.26725E-05 1609 0.331E-03 0.199E-02
RMM: 15 -0.162468313412E+04 0.30694E-05 -0.10433E-05 1378 0.205E-03
2929 T= 1450. E= -.14737031E+04 F= -.16246831E+04 E0= -.16246604E+04 EK= 0.53808E+02 SP= 0.97E+02 SK= 0.14E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162488394394E+04 -0.20081E+00 -0.12600E+00 2422 0.810E-01 0.609E-01
RMM: 2 -0.162492321452E+04 -0.39271E-01 -0.32225E-01 2925 0.297E-01 0.526E-01
RMM: 3 -0.162551704982E+04 -0.59384E+00 -0.74599E-02 2566 0.146E-01 0.382E+00
RMM: 4 -0.162496767420E+04 0.54938E+00 -0.35709E-02 2459 0.113E-01 0.143E+00
RMM: 5 -0.162494940634E+04 0.18268E-01 -0.13901E-02 2517 0.716E-02 0.115E+00
RMM: 6 -0.162493361423E+04 0.15792E-01 -0.65108E-03 2664 0.392E-02 0.727E-01
RMM: 7 -0.162491897661E+04 0.14638E-01 -0.32066E-03 2480 0.345E-02 0.361E-01
RMM: 8 -0.162492450191E+04 -0.55253E-02 -0.25204E-03 2550 0.273E-02 0.392E-01
RMM: 9 -0.162491940034E+04 0.51016E-02 -0.18493E-03 2566 0.225E-02 0.260E-01
RMM: 10 -0.162491775487E+04 0.16455E-02 -0.10932E-03 2519 0.204E-02 0.179E-01
RMM: 11 -0.162491748617E+04 0.26869E-03 -0.57629E-04 2474 0.159E-02 0.117E-01
RMM: 12 -0.162491733926E+04 0.14691E-03 -0.23111E-04 2337 0.103E-02 0.698E-02
RMM: 13 -0.162491726657E+04 0.72697E-04 -0.71167E-05 2212 0.576E-03 0.320E-02
RMM: 14 -0.162491725707E+04 0.94942E-05 -0.24122E-05 1543 0.299E-03
2930 T= 1452. E= -.14737175E+04 F= -.16249173E+04 E0= -.16248969E+04 EK= 0.53863E+02 SP= 0.97E+02 SK= 0.80E-02
Information: wavefunction orthogonal band 1205 0.8797
Information: wavefunction orthogonal band 1210 0.8849
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162479683624E+04 0.12043E+00 -0.12855E+00 2420 0.827E-01 0.656E-01
RMM: 2 -0.162485120936E+04 -0.54373E-01 -0.31943E-01 2898 0.303E-01 0.105E+00
RMM: 3 -0.162525158070E+04 -0.40037E+00 -0.65047E-02 2579 0.140E-01 0.399E+00
RMM: 4 -0.162489302437E+04 0.35856E+00 -0.35355E-02 2523 0.106E-01 0.114E+00
RMM: 5 -0.162484662819E+04 0.46396E-01 -0.12810E-02 2504 0.689E-02 0.649E-01
RMM: 6 -0.162488707228E+04 -0.40444E-01 -0.81225E-03 2535 0.451E-02 0.143E+00
RMM: 7 -0.162483239994E+04 0.54672E-01 -0.45139E-03 2525 0.378E-02 0.356E-01
RMM: 8 -0.162483951561E+04 -0.71157E-02 -0.36082E-03 2585 0.321E-02 0.444E-01
RMM: 9 -0.162483240818E+04 0.71074E-02 -0.23627E-03 2569 0.249E-02 0.262E-01
RMM: 10 -0.162483047612E+04 0.19321E-02 -0.11679E-03 2494 0.213E-02 0.190E-01
RMM: 11 -0.162483010216E+04 0.37396E-03 -0.62239E-04 2452 0.167E-02 0.123E-01
RMM: 12 -0.162482995295E+04 0.14921E-03 -0.23472E-04 2336 0.108E-02 0.723E-02
RMM: 13 -0.162482988591E+04 0.67034E-04 -0.74272E-05 2211 0.586E-03 0.351E-02
RMM: 14 -0.162482987426E+04 0.11651E-04 -0.27873E-05 1611 0.325E-03 0.229E-02
RMM: 15 -0.162482986979E+04 0.44779E-05 -0.12295E-05 1381 0.215E-03
2931 T= 1446. E= -.14737244E+04 F= -.16248299E+04 E0= -.16248093E+04 EK= 0.53647E+02 SP= 0.97E+02 SK= 0.37E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162431196541E+04 0.51791E+00 -0.13086E+00 2420 0.826E-01 0.602E-01
RMM: 2 -0.162438338013E+04 -0.71415E-01 -0.32933E-01 2909 0.309E-01 0.121E+00
RMM: 3 -0.162456104024E+04 -0.17766E+00 -0.59190E-02 2563 0.136E-01 0.263E+00
RMM: 4 -0.162461809545E+04 -0.57055E-01 -0.40771E-02 2514 0.111E-01 0.356E+00
RMM: 5 -0.162445029414E+04 0.16780E+00 -0.20843E-02 2497 0.823E-02 0.150E+00
RMM: 6 -0.162435423345E+04 0.96061E-01 -0.98551E-03 2505 0.594E-02 0.512E-01
RMM: 7 -0.162434759323E+04 0.66402E-02 -0.35025E-03 2458 0.380E-02 0.344E-01
RMM: 8 -0.162436184760E+04 -0.14254E-01 -0.38603E-03 2586 0.308E-02 0.531E-01
RMM: 9 -0.162434697887E+04 0.14869E-01 -0.23979E-03 2566 0.257E-02 0.229E-01
RMM: 10 -0.162434666890E+04 0.30997E-03 -0.14198E-03 2535 0.223E-02 0.186E-01
RMM: 11 -0.162434645263E+04 0.21628E-03 -0.71914E-04 2485 0.171E-02 0.120E-01
RMM: 12 -0.162434609590E+04 0.35672E-03 -0.24920E-04 2389 0.104E-02 0.626E-02
RMM: 13 -0.162434604779E+04 0.48109E-04 -0.75239E-05 2241 0.578E-03 0.369E-02
RMM: 14 -0.162434601764E+04 0.30152E-04 -0.34595E-05 1671 0.332E-03 0.256E-02
RMM: 15 -0.162434601056E+04 0.70793E-05 -0.12635E-05 1387 0.224E-03
2932 T= 1431. E= -.14737197E+04 F= -.16243460E+04 E0= -.16243225E+04 EK= 0.53094E+02 SP= 0.98E+02 SK= 0.75E-03
Information: wavefunction orthogonal band 1206 0.8871
Information: wavefunction orthogonal band 1209 0.8985
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162353538848E+04 0.81063E+00 -0.12591E+00 2420 0.813E-01 0.563E-01
RMM: 2 -0.162358848799E+04 -0.53100E-01 -0.31498E-01 2906 0.304E-01 0.685E-01
RMM: 3 -0.162397931852E+04 -0.39083E+00 -0.63912E-02 2649 0.133E-01 0.379E+00
RMM: 4 -0.162368386450E+04 0.29545E+00 -0.40423E-02 2507 0.110E-01 0.178E+00
RMM: 5 -0.162372788493E+04 -0.44020E-01 -0.22253E-02 2517 0.835E-02 0.209E+00
RMM: 6 -0.162357529982E+04 0.15259E+00 -0.81106E-03 2474 0.523E-02 0.595E-01
RMM: 7 -0.162357195419E+04 0.33456E-02 -0.58376E-03 2550 0.418E-02 0.365E-01
RMM: 8 -0.162357772142E+04 -0.57672E-02 -0.38379E-03 2559 0.317E-02 0.500E-01
RMM: 9 -0.162356901346E+04 0.87080E-02 -0.22194E-03 2529 0.267E-02 0.230E-01
RMM: 10 -0.162356863386E+04 0.37960E-03 -0.12188E-03 2502 0.216E-02 0.175E-01
RMM: 11 -0.162356854701E+04 0.86851E-04 -0.75748E-04 2499 0.169E-02 0.150E-01
RMM: 12 -0.162356812086E+04 0.42615E-03 -0.32208E-04 2424 0.118E-02 0.725E-02
RMM: 13 -0.162356799584E+04 0.12501E-03 -0.10469E-04 2291 0.686E-03 0.415E-02
RMM: 14 -0.162356797415E+04 0.21694E-04 -0.40201E-05 1722 0.376E-03 0.259E-02
RMM: 15 -0.162356795882E+04 0.15329E-04 -0.15012E-05 1407 0.240E-03 0.140E-02
RMM: 16 -0.162356795743E+04 0.13924E-05 -0.72208E-06 1369 0.164E-03
2933 T= 1410. E= -.14736995E+04 F= -.16235680E+04 E0= -.16235400E+04 EK= 0.52323E+02 SP= 0.98E+02 SK= 0.27E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162272078628E+04 0.84717E+00 -0.13299E+00 2421 0.823E-01 0.590E-01
RMM: 2 -0.162279032634E+04 -0.69540E-01 -0.34524E-01 2913 0.312E-01 0.114E+00
RMM: 3 -0.162292260656E+04 -0.13228E+00 -0.55770E-02 2587 0.133E-01 0.240E+00
RMM: 4 -0.162315872121E+04 -0.23611E+00 -0.39004E-02 2520 0.109E-01 0.395E+00
RMM: 5 -0.162278049416E+04 0.37823E+00 -0.18840E-02 2475 0.815E-02 0.887E-01
RMM: 6 -0.162277221605E+04 0.82781E-02 -0.89084E-03 2486 0.595E-02 0.578E-01
RMM: 7 -0.162275891232E+04 0.13304E-01 -0.38520E-03 2519 0.347E-02 0.345E-01
RMM: 8 -0.162275843887E+04 0.47345E-03 -0.20138E-03 2459 0.275E-02 0.275E-01
RMM: 9 -0.162276310871E+04 -0.46698E-02 -0.21852E-03 2625 0.242E-02 0.389E-01
RMM: 10 -0.162275827676E+04 0.48320E-02 -0.16247E-03 2625 0.203E-02 0.211E-01
RMM: 11 -0.162275704029E+04 0.12365E-02 -0.78373E-04 2520 0.165E-02 0.135E-01
RMM: 12 -0.162275665565E+04 0.38464E-03 -0.31792E-04 2393 0.114E-02 0.767E-02
RMM: 13 -0.162275654239E+04 0.11327E-03 -0.93186E-05 2261 0.651E-03 0.309E-02
RMM: 14 -0.162275652629E+04 0.16098E-04 -0.26787E-05 1600 0.319E-03 0.206E-02
RMM: 15 -0.162275651950E+04 0.67845E-05 -0.10668E-05 1376 0.205E-03
2934 T= 1391. E= -.14736826E+04 F= -.16227565E+04 E0= -.16227242E+04 EK= 0.51592E+02 SP= 0.97E+02 SK= 0.51E-02
Information: wavefunction orthogonal band 1210 0.8996
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162211580324E+04 0.64072E+00 -0.13217E+00 2422 0.817E-01 0.575E-01
RMM: 2 -0.162215803642E+04 -0.42233E-01 -0.34941E-01 2929 0.309E-01 0.560E-01
RMM: 3 -0.162268123042E+04 -0.52319E+00 -0.67994E-02 2604 0.140E-01 0.412E+00
RMM: 4 -0.162230575411E+04 0.37548E+00 -0.40724E-02 2477 0.114E-01 0.193E+00
RMM: 5 -0.162230735176E+04 -0.15976E-02 -0.22250E-02 2533 0.820E-02 0.248E+00
RMM: 6 -0.162215784663E+04 0.14951E+00 -0.12670E-02 2505 0.644E-02 0.525E-01
RMM: 7 -0.162215669110E+04 0.11555E-02 -0.69341E-03 2559 0.447E-02 0.378E-01
RMM: 8 -0.162216671968E+04 -0.10029E-01 -0.44181E-03 2552 0.331E-02 0.558E-01
RMM: 9 -0.162215244201E+04 0.14278E-01 -0.21806E-03 2496 0.269E-02 0.229E-01
RMM: 10 -0.162215187368E+04 0.56833E-03 -0.12260E-03 2499 0.216E-02 0.166E-01
RMM: 11 -0.162215189330E+04 -0.19620E-04 -0.71345E-04 2490 0.171E-02 0.147E-01
RMM: 12 -0.162215167344E+04 0.21987E-03 -0.33237E-04 2432 0.116E-02 0.898E-02
RMM: 13 -0.162215152434E+04 0.14910E-03 -0.11247E-04 2294 0.710E-03 0.400E-02
RMM: 14 -0.162215149858E+04 0.25755E-04 -0.44105E-05 1769 0.380E-03 0.244E-02
RMM: 15 -0.162215149037E+04 0.82121E-05 -0.13985E-05 1410 0.232E-03
2935 T= 1379. E= -.14736749E+04 F= -.16221515E+04 E0= -.16221161E+04 EK= 0.51150E+02 SP= 0.97E+02 SK= 0.18E-01
Information: wavefunction orthogonal band 1201 0.8989
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162181716895E+04 0.33433E+00 -0.12569E+00 2421 0.796E-01 0.560E-01
RMM: 2 -0.162187812505E+04 -0.60956E-01 -0.33771E-01 2940 0.302E-01 0.973E-01
RMM: 3 -0.162205896140E+04 -0.18084E+00 -0.50998E-02 2645 0.125E-01 0.285E+00
RMM: 4 -0.162195516409E+04 0.10380E+00 -0.34114E-02 2523 0.987E-02 0.136E+00
RMM: 5 -0.162197131047E+04 -0.16146E-01 -0.17066E-02 2520 0.717E-02 0.182E+00
RMM: 6 -0.162186101177E+04 0.11030E+00 -0.82883E-03 2499 0.513E-02 0.710E-01
RMM: 7 -0.162185482602E+04 0.61858E-02 -0.45421E-03 2529 0.398E-02 0.332E-01
RMM: 8 -0.162186333045E+04 -0.85044E-02 -0.40126E-03 2594 0.319E-02 0.568E-01
RMM: 9 -0.162185269986E+04 0.10631E-01 -0.23485E-03 2557 0.264E-02 0.225E-01
RMM: 10 -0.162185184163E+04 0.85823E-03 -0.11047E-03 2496 0.209E-02 0.154E-01
RMM: 11 -0.162185173009E+04 0.11154E-03 -0.63136E-04 2486 0.161E-02 0.125E-01
RMM: 12 -0.162185156555E+04 0.16453E-03 -0.24508E-04 2358 0.105E-02 0.799E-02
RMM: 13 -0.162185145520E+04 0.11035E-03 -0.84665E-05 2243 0.612E-03 0.318E-02
RMM: 14 -0.162185144663E+04 0.85659E-05 -0.28630E-05 1625 0.326E-03
2936 T= 1377. E= -.14736790E+04 F= -.16218514E+04 E0= -.16218136E+04 EK= 0.51102E+02 SP= 0.97E+02 SK= 0.41E-01
Information: wavefunction orthogonal band 1205 0.8929
Information: wavefunction orthogonal band 1209 0.8802
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162177931695E+04 0.72138E-01 -0.12322E+00 2420 0.791E-01 0.554E-01
RMM: 2 -0.162192014232E+04 -0.14083E+00 -0.32510E-01 2912 0.300E-01 0.209E+00
RMM: 3 -0.162186728376E+04 0.52859E-01 -0.48817E-02 2611 0.125E-01 0.153E+00
RMM: 4 -0.162194493251E+04 -0.77649E-01 -0.22060E-02 2586 0.822E-02 0.192E+00
RMM: 5 -0.162181822141E+04 0.12671E+00 -0.86903E-03 2473 0.541E-02 0.572E-01
RMM: 6 -0.162181795215E+04 0.26925E-03 -0.55943E-03 2522 0.433E-02 0.442E-01
RMM: 7 -0.162182384399E+04 -0.58918E-02 -0.41927E-03 2580 0.325E-02 0.535E-01
RMM: 8 -0.162181394052E+04 0.99035E-02 -0.31001E-03 2598 0.290E-02 0.291E-01
RMM: 9 -0.162181226671E+04 0.16738E-02 -0.12926E-03 2482 0.232E-02 0.141E-01
RMM: 10 -0.162181233012E+04 -0.63405E-04 -0.66482E-04 2474 0.159E-02 0.142E-01
RMM: 11 -0.162181222322E+04 0.10689E-03 -0.29485E-04 2401 0.109E-02 0.903E-02
RMM: 12 -0.162181221562E+04 0.76055E-05 -0.15190E-04 2393 0.650E-03 0.794E-02
RMM: 13 -0.162181191869E+04 0.29693E-03 -0.64186E-05 2033 0.478E-03 0.305E-02
RMM: 14 -0.162181190392E+04 0.14766E-04 -0.20430E-05 1519 0.274E-03 0.208E-02
RMM: 15 -0.162181189831E+04 0.56159E-05 -0.93017E-06 1373 0.178E-03
2937 T= 1386. E= -.14736887E+04 F= -.16218119E+04 E0= -.16217723E+04 EK= 0.51414E+02 SP= 0.97E+02 SK= 0.72E-01
Information: wavefunction orthogonal band 1210 0.8886
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162191420440E+04 -0.10230E+00 -0.13066E+00 2422 0.817E-01 0.582E-01
RMM: 2 -0.162196597400E+04 -0.51770E-01 -0.33105E-01 2898 0.305E-01 0.822E-01
RMM: 3 -0.162226779504E+04 -0.30182E+00 -0.58188E-02 2606 0.133E-01 0.341E+00
RMM: 4 -0.162223685509E+04 0.30940E-01 -0.39883E-02 2511 0.108E-01 0.284E+00
RMM: 5 -0.162202127061E+04 0.21558E+00 -0.21404E-02 2514 0.824E-02 0.154E+00
RMM: 6 -0.162196151454E+04 0.59756E-01 -0.12542E-02 2515 0.634E-02 0.691E-01
RMM: 7 -0.162195005762E+04 0.11457E-01 -0.48016E-03 2484 0.422E-02 0.338E-01
RMM: 8 -0.162196234061E+04 -0.12283E-01 -0.40665E-03 2570 0.323E-02 0.529E-01
RMM: 9 -0.162195065838E+04 0.11682E-01 -0.29536E-03 2597 0.273E-02 0.309E-01
RMM: 10 -0.162194813629E+04 0.25221E-02 -0.13852E-03 2494 0.232E-02 0.183E-01
RMM: 11 -0.162194815735E+04 -0.21065E-04 -0.78898E-04 2472 0.183E-02 0.160E-01
RMM: 12 -0.162194777489E+04 0.38246E-03 -0.34013E-04 2418 0.127E-02 0.567E-02
RMM: 13 -0.162194772317E+04 0.51727E-04 -0.90849E-05 2284 0.649E-03 0.321E-02
RMM: 14 -0.162194771773E+04 0.54367E-05 -0.38192E-05 1709 0.334E-03
2938 T= 1402. E= -.14736916E+04 F= -.16219477E+04 E0= -.16219081E+04 EK= 0.52008E+02 SP= 0.96E+02 SK= 0.11E+00
Information: wavefunction orthogonal band 1201 0.8982
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162222889829E+04 -0.28118E+00 -0.13335E+00 2421 0.835E-01 0.616E-01
RMM: 2 -0.162232821383E+04 -0.99316E-01 -0.33379E-01 2891 0.308E-01 0.148E+00
RMM: 3 -0.162239883288E+04 -0.70619E-01 -0.54098E-02 2631 0.130E-01 0.242E+00
RMM: 4 -0.162256292535E+04 -0.16409E+00 -0.41790E-02 2522 0.108E-01 0.276E+00
RMM: 5 -0.162235937592E+04 0.20355E+00 -0.22298E-02 2513 0.821E-02 0.157E+00
RMM: 6 -0.162226739462E+04 0.91981E-01 -0.11583E-02 2503 0.624E-02 0.454E-01
RMM: 7 -0.162226567242E+04 0.17222E-02 -0.48575E-03 2505 0.408E-02 0.355E-01
RMM: 8 -0.162226745063E+04 -0.17782E-02 -0.29735E-03 2511 0.305E-02 0.335E-01
RMM: 9 -0.162226920185E+04 -0.17512E-02 -0.24959E-03 2592 0.242E-02 0.448E-01
RMM: 10 -0.162226290054E+04 0.63013E-02 -0.16470E-03 2567 0.229E-02 0.189E-01
RMM: 11 -0.162226265130E+04 0.24924E-03 -0.78228E-04 2490 0.178E-02 0.150E-01
RMM: 12 -0.162226229927E+04 0.35203E-03 -0.30557E-04 2399 0.119E-02 0.635E-02
RMM: 13 -0.162226225283E+04 0.46432E-04 -0.90880E-05 2258 0.649E-03 0.369E-02
RMM: 14 -0.162226223843E+04 0.14401E-04 -0.31620E-05 1650 0.353E-03 0.248E-02
RMM: 15 -0.162226223264E+04 0.57892E-05 -0.12654E-05 1388 0.222E-03
2939 T= 1425. E= -.14736920E+04 F= -.16222622E+04 E0= -.16222251E+04 EK= 0.52874E+02 SP= 0.96E+02 SK= 0.14E+00
Information: wavefunction orthogonal band 1208 0.8931
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162273478579E+04 -0.47255E+00 -0.13585E+00 2421 0.847E-01 0.623E-01
RMM: 2 -0.162297132446E+04 -0.23654E+00 -0.34908E-01 2889 0.314E-01 0.274E+00
RMM: 3 -0.162282435513E+04 0.14697E+00 -0.58654E-02 2593 0.138E-01 0.157E+00
RMM: 4 -0.162340390592E+04 -0.57955E+00 -0.57648E-02 2612 0.112E-01 0.386E+00
RMM: 5 -0.162280539601E+04 0.59851E+00 -0.32338E-02 2529 0.963E-02 0.116E+00
RMM: 6 -0.162278933043E+04 0.16066E-01 -0.15357E-02 2549 0.671E-02 0.791E-01
RMM: 7 -0.162277128112E+04 0.18049E-01 -0.54118E-03 2479 0.438E-02 0.343E-01
RMM: 8 -0.162277035405E+04 0.92708E-03 -0.26441E-03 2454 0.318E-02 0.277E-01
RMM: 9 -0.162277087689E+04 -0.52285E-03 -0.17385E-03 2484 0.262E-02 0.251E-01
RMM: 10 -0.162277363518E+04 -0.27583E-02 -0.17574E-03 2601 0.216E-02 0.320E-01
RMM: 11 -0.162277040264E+04 0.32325E-02 -0.13250E-03 2615 0.187E-02 0.146E-01
RMM: 12 -0.162276920686E+04 0.11958E-02 -0.42173E-04 2462 0.117E-02 0.852E-02
RMM: 13 -0.162276899125E+04 0.21561E-03 -0.11278E-04 2291 0.728E-03 0.355E-02
RMM: 14 -0.162276898116E+04 0.10089E-04 -0.34407E-05 1677 0.364E-03 0.285E-02
RMM: 15 -0.162276897482E+04 0.63383E-05 -0.15951E-05 1447 0.242E-03
2940 T= 1455. E= -.14737075E+04 F= -.16227690E+04 E0= -.16227369E+04 EK= 0.53994E+02 SP= 0.95E+02 SK= 0.17E+00
Information: wavefunction orthogonal band 1207 0.8833
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162326413322E+04 -0.49515E+00 -0.13994E+00 2420 0.861E-01 0.648E-01
RMM: 2 -0.162338727902E+04 -0.12315E+00 -0.36029E-01 2912 0.316E-01 0.168E+00
RMM: 3 -0.162343082732E+04 -0.43548E-01 -0.56120E-02 2635 0.133E-01 0.240E+00
RMM: 4 -0.162347178911E+04 -0.40962E-01 -0.44616E-02 2517 0.113E-01 0.217E+00
RMM: 5 -0.162344188367E+04 0.29905E-01 -0.22717E-02 2508 0.864E-02 0.189E+00
RMM: 6 -0.162330463265E+04 0.13725E+00 -0.80005E-03 2480 0.533E-02 0.411E-01
RMM: 7 -0.162330902657E+04 -0.43939E-02 -0.57870E-03 2570 0.409E-02 0.481E-01
RMM: 8 -0.162330889582E+04 0.13075E-03 -0.38208E-03 2563 0.308E-02 0.519E-01
RMM: 9 -0.162330126298E+04 0.76328E-02 -0.23468E-03 2537 0.285E-02 0.231E-01
RMM: 10 -0.162330083031E+04 0.43267E-03 -0.12621E-03 2493 0.222E-02 0.186E-01
RMM: 11 -0.162330058063E+04 0.24968E-03 -0.63889E-04 2467 0.163E-02 0.136E-01
RMM: 12 -0.162330021549E+04 0.36514E-03 -0.24934E-04 2362 0.106E-02 0.578E-02
RMM: 13 -0.162330017226E+04 0.43236E-04 -0.80944E-05 2241 0.591E-03 0.355E-02
RMM: 14 -0.162330015825E+04 0.14004E-04 -0.36983E-05 1700 0.338E-03 0.241E-02
RMM: 15 -0.162330014280E+04 0.15456E-04 -0.14397E-05 1402 0.231E-03 0.178E-02
RMM: 16 -0.162330013714E+04 0.56635E-05 -0.67739E-06 1370 0.163E-03
2941 T= 1488. E= -.14737303E+04 F= -.16233001E+04 E0= -.16232739E+04 EK= 0.55184E+02 SP= 0.94E+02 SK= 0.18E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162351723028E+04 -0.21709E+00 -0.14811E+00 2421 0.881E-01 0.688E-01
RMM: 2 -0.162356321124E+04 -0.45981E-01 -0.38684E-01 2914 0.325E-01 0.735E-01
RMM: 3 -0.162433974397E+04 -0.77653E+00 -0.90709E-02 2580 0.163E-01 0.546E+00
RMM: 4 -0.162386740250E+04 0.47234E+00 -0.59398E-02 2524 0.130E-01 0.227E+00
RMM: 5 -0.162376348807E+04 0.10391E+00 -0.28988E-02 2518 0.951E-02 0.272E+00
RMM: 6 -0.162356018778E+04 0.20330E+00 -0.15072E-02 2505 0.708E-02 0.500E-01
RMM: 7 -0.162356266286E+04 -0.24751E-02 -0.99505E-03 2570 0.535E-02 0.419E-01
RMM: 8 -0.162355931606E+04 0.33468E-02 -0.27786E-03 2437 0.328E-02 0.290E-01
RMM: 9 -0.162356378802E+04 -0.44720E-02 -0.20904E-03 2543 0.234E-02 0.376E-01
RMM: 10 -0.162355827548E+04 0.55125E-02 -0.17754E-03 2574 0.224E-02 0.236E-01
RMM: 11 -0.162355743527E+04 0.84021E-03 -0.97785E-04 2515 0.194E-02 0.178E-01
RMM: 12 -0.162355698082E+04 0.45445E-03 -0.44951E-04 2450 0.141E-02 0.852E-02
RMM: 13 -0.162355681469E+04 0.16613E-03 -0.14344E-04 2310 0.797E-03 0.512E-02
RMM: 14 -0.162355678348E+04 0.31214E-04 -0.47600E-05 1874 0.438E-03 0.274E-02
RMM: 15 -0.162355677201E+04 0.11470E-04 -0.22383E-05 1542 0.272E-03 0.224E-02
RMM: 16 -0.162355676337E+04 0.86396E-05 -0.87267E-06 1377 0.187E-03
2942 T= 1513. E= -.14737542E+04 F= -.16235568E+04 E0= -.16235365E+04 EK= 0.56123E+02 SP= 0.94E+02 SK= 0.18E+00
Information: wavefunction orthogonal band 1209 0.8524
Information: wavefunction orthogonal band 1210 0.8799
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162325430433E+04 0.30247E+00 -0.15187E+00 2420 0.902E-01 0.668E-01
RMM: 2 -0.162329423028E+04 -0.39926E-01 -0.37540E-01 2894 0.331E-01 0.530E-01
RMM: 3 -0.162407903623E+04 -0.78481E+00 -0.98029E-02 2586 0.167E-01 0.546E+00
RMM: 4 -0.162348276168E+04 0.59627E+00 -0.48430E-02 2482 0.125E-01 0.253E+00
RMM: 5 -0.162334432901E+04 0.13843E+00 -0.22060E-02 2493 0.904E-02 0.113E+00
RMM: 6 -0.162330954382E+04 0.34785E-01 -0.84476E-03 2546 0.498E-02 0.787E-01
RMM: 7 -0.162330818127E+04 0.13626E-02 -0.81482E-03 2601 0.449E-02 0.551E-01
RMM: 8 -0.162330348686E+04 0.46944E-02 -0.52193E-03 2592 0.359E-02 0.481E-01
RMM: 9 -0.162329412194E+04 0.93649E-02 -0.22096E-03 2506 0.267E-02 0.229E-01
RMM: 10 -0.162329404559E+04 0.76353E-04 -0.12946E-03 2495 0.220E-02 0.217E-01
RMM: 11 -0.162329363578E+04 0.40981E-03 -0.88235E-04 2498 0.186E-02 0.141E-01
RMM: 12 -0.162329330845E+04 0.32733E-03 -0.39069E-04 2451 0.129E-02 0.831E-02
RMM: 13 -0.162329312322E+04 0.18523E-03 -0.11916E-04 2307 0.730E-03 0.420E-02
RMM: 14 -0.162329310371E+04 0.19508E-04 -0.46199E-05 1783 0.396E-03 0.296E-02
RMM: 15 -0.162329309422E+04 0.94983E-05 -0.17549E-05 1435 0.262E-03
2943 T= 1525. E= -.14737494E+04 F= -.16232931E+04 E0= -.16232802E+04 EK= 0.56568E+02 SP= 0.93E+02 SK= 0.17E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162253967892E+04 0.75342E+00 -0.16221E+00 2420 0.937E-01 0.694E-01
RMM: 2 -0.162262022247E+04 -0.80544E-01 -0.38548E-01 2875 0.344E-01 0.122E+00
RMM: 3 -0.162288606382E+04 -0.26584E+00 -0.72043E-02 2603 0.149E-01 0.321E+00
RMM: 4 -0.162354456586E+04 -0.65850E+00 -0.73059E-02 2595 0.131E-01 0.512E+00
RMM: 5 -0.162261719587E+04 0.92737E+00 -0.37833E-02 2517 0.110E-01 0.112E+00
RMM: 6 -0.162258893312E+04 0.28263E-01 -0.16794E-02 2544 0.723E-02 0.606E-01
RMM: 7 -0.162258637067E+04 0.25624E-02 -0.63809E-03 2501 0.470E-02 0.490E-01
RMM: 8 -0.162259347378E+04 -0.71031E-02 -0.51297E-03 2569 0.371E-02 0.540E-01
RMM: 9 -0.162258258498E+04 0.10889E-01 -0.30632E-03 2540 0.295E-02 0.310E-01
RMM: 10 -0.162258070369E+04 0.18813E-02 -0.18256E-03 2535 0.243E-02 0.208E-01
RMM: 11 -0.162258007889E+04 0.62480E-03 -0.97930E-04 2477 0.198E-02 0.146E-01
RMM: 12 -0.162257976510E+04 0.31379E-03 -0.44283E-04 2446 0.138E-02 0.105E-01
RMM: 13 -0.162257953856E+04 0.22654E-03 -0.13804E-04 2314 0.817E-03 0.450E-02
RMM: 14 -0.162257950223E+04 0.36322E-04 -0.45907E-05 1827 0.431E-03 0.222E-02
RMM: 15 -0.162257950101E+04 0.12221E-05 -0.18761E-05 1471 0.268E-03
2944 T= 1525. E= -.14737184E+04 F= -.16225795E+04 E0= -.16225746E+04 EK= 0.56568E+02 SP= 0.92E+02 SK= 0.16E+00
Information: wavefunction orthogonal band 1207 0.8940
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162178272884E+04 0.79677E+00 -0.16475E+00 2420 0.949E-01 0.686E-01
RMM: 2 -0.162182279095E+04 -0.40062E-01 -0.38206E-01 2888 0.344E-01 0.639E-01
RMM: 3 -0.162283039305E+04 -0.10076E+01 -0.98244E-02 2567 0.171E-01 0.640E+00
RMM: 4 -0.162193804190E+04 0.89235E+00 -0.50231E-02 2488 0.131E-01 0.165E+00
RMM: 5 -0.162193563298E+04 0.24089E-02 -0.22799E-02 2539 0.890E-02 0.181E+00
RMM: 6 -0.162183992493E+04 0.95708E-01 -0.12564E-02 2506 0.627E-02 0.644E-01
RMM: 7 -0.162182765933E+04 0.12266E-01 -0.61186E-03 2491 0.475E-02 0.443E-01
RMM: 8 -0.162183914611E+04 -0.11487E-01 -0.48865E-03 2592 0.342E-02 0.623E-01
RMM: 9 -0.162182416082E+04 0.14985E-01 -0.27646E-03 2553 0.281E-02 0.290E-01
RMM: 10 -0.162182378568E+04 0.37514E-03 -0.19981E-03 2596 0.244E-02 0.218E-01
RMM: 11 -0.162182294903E+04 0.83666E-03 -0.10834E-03 2512 0.202E-02 0.164E-01
RMM: 12 -0.162182245998E+04 0.48904E-03 -0.40577E-04 2424 0.137E-02 0.915E-02
RMM: 13 -0.162182236015E+04 0.99829E-04 -0.12832E-04 2301 0.781E-03 0.507E-02
RMM: 14 -0.162182233089E+04 0.29267E-04 -0.41690E-05 1792 0.424E-03 0.223E-02
RMM: 15 -0.162182232806E+04 0.28302E-05 -0.16103E-05 1425 0.248E-03
2945 T= 1523. E= -.14736866E+04 F= -.16218223E+04 E0= -.16218216E+04 EK= 0.56502E+02 SP= 0.91E+02 SK= 0.15E+00
Information: wavefunction orthogonal band 1210 0.8924
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162142782927E+04 0.39450E+00 -0.16048E+00 2420 0.925E-01 0.656E-01
RMM: 2 -0.162147230639E+04 -0.44477E-01 -0.40004E-01 2907 0.338E-01 0.472E-01
RMM: 3 -0.162244546096E+04 -0.97315E+00 -0.10317E-01 2656 0.162E-01 0.547E+00
RMM: 4 -0.162160883983E+04 0.83662E+00 -0.49744E-02 2495 0.127E-01 0.202E+00
RMM: 5 -0.162148230308E+04 0.12654E+00 -0.25078E-02 2506 0.935E-02 0.578E-01
RMM: 6 -0.162157117181E+04 -0.88869E-01 -0.14057E-02 2618 0.558E-02 0.159E+00
RMM: 7 -0.162147706780E+04 0.94104E-01 -0.80097E-03 2540 0.470E-02 0.580E-01
RMM: 8 -0.162147914243E+04 -0.20746E-02 -0.54123E-03 2597 0.379E-02 0.540E-01
RMM: 9 -0.162147122668E+04 0.79157E-02 -0.26525E-03 2509 0.306E-02 0.295E-01
RMM: 10 -0.162147011043E+04 0.11163E-02 -0.13630E-03 2473 0.236E-02 0.188E-01
RMM: 11 -0.162147006556E+04 0.44868E-04 -0.82757E-04 2474 0.188E-02 0.131E-01
RMM: 12 -0.162146992799E+04 0.13757E-03 -0.43932E-04 2459 0.135E-02 0.943E-02
RMM: 13 -0.162146963968E+04 0.28831E-03 -0.14470E-04 2325 0.789E-03 0.430E-02
RMM: 14 -0.162146959957E+04 0.40108E-04 -0.48495E-05 1877 0.428E-03 0.284E-02
RMM: 15 -0.162146957984E+04 0.19723E-04 -0.18818E-05 1451 0.264E-03 0.179E-02
RMM: 16 -0.162146957646E+04 0.33850E-05 -0.75055E-06 1363 0.174E-03
2946 T= 1531. E= -.14736791E+04 F= -.16214696E+04 E0= -.16214663E+04 EK= 0.56796E+02 SP= 0.91E+02 SK= 0.14E+00
Information: wavefunction orthogonal band 1205 0.8987
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162157630183E+04 -0.10672E+00 -0.16105E+00 2420 0.920E-01 0.672E-01
RMM: 2 -0.162163116688E+04 -0.54865E-01 -0.43108E-01 2928 0.337E-01 0.576E-01
RMM: 3 -0.162244381725E+04 -0.81265E+00 -0.97016E-02 2612 0.160E-01 0.492E+00
RMM: 4 -0.162188122837E+04 0.56259E+00 -0.54966E-02 2476 0.133E-01 0.289E+00
RMM: 5 -0.162190083226E+04 -0.19604E-01 -0.36057E-02 2530 0.103E-01 0.333E+00
RMM: 6 -0.162162513193E+04 0.27570E+00 -0.18776E-02 2514 0.801E-02 0.538E-01
RMM: 7 -0.162162682308E+04 -0.16912E-02 -0.91539E-03 2543 0.545E-02 0.444E-01
RMM: 8 -0.162163070443E+04 -0.38814E-02 -0.42469E-03 2583 0.335E-02 0.416E-01
RMM: 9 -0.162162382793E+04 0.68765E-02 -0.21775E-03 2500 0.245E-02 0.307E-01
RMM: 10 -0.162162166229E+04 0.21656E-02 -0.16051E-03 2517 0.249E-02 0.224E-01
RMM: 11 -0.162162144413E+04 0.21816E-03 -0.88225E-04 2472 0.199E-02 0.165E-01
RMM: 12 -0.162162105830E+04 0.38583E-03 -0.37648E-04 2406 0.131E-02 0.985E-02
RMM: 13 -0.162162093234E+04 0.12596E-03 -0.12747E-04 2310 0.775E-03 0.459E-02
RMM: 14 -0.162162089876E+04 0.33583E-04 -0.52343E-05 1921 0.429E-03 0.280E-02
RMM: 15 -0.162162089832E+04 0.44047E-06 -0.24134E-05 1553 0.292E-03
2947 T= 1551. E= -.14736951E+04 F= -.16216209E+04 E0= -.16216102E+04 EK= 0.57548E+02 SP= 0.90E+02 SK= 0.12E+00
Information: wavefunction orthogonal band 1209 0.8988
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162197897371E+04 -0.35807E+00 -0.16319E+00 2421 0.933E-01 0.773E-01
RMM: 2 -0.162205192473E+04 -0.72951E-01 -0.42034E-01 2914 0.336E-01 0.103E+00
RMM: 3 -0.162264188175E+04 -0.58996E+00 -0.91673E-02 2557 0.164E-01 0.457E+00
RMM: 4 -0.162291933480E+04 -0.27745E+00 -0.67247E-02 2515 0.140E-01 0.553E+00
RMM: 5 -0.162203268498E+04 0.88665E+00 -0.28727E-02 2472 0.105E-01 0.703E-01
RMM: 6 -0.162204040081E+04 -0.77158E-02 -0.16090E-02 2557 0.719E-02 0.603E-01
RMM: 7 -0.162203615252E+04 0.42483E-02 -0.75069E-03 2511 0.458E-02 0.629E-01
RMM: 8 -0.162202706832E+04 0.90842E-02 -0.33869E-03 2465 0.358E-02 0.381E-01
RMM: 9 -0.162202877449E+04 -0.17062E-02 -0.28604E-03 2567 0.268E-02 0.467E-01
RMM: 10 -0.162202408653E+04 0.46880E-02 -0.21878E-03 2587 0.259E-02 0.258E-01
RMM: 11 -0.162202294912E+04 0.11374E-02 -0.10305E-03 2479 0.210E-02 0.156E-01
RMM: 12 -0.162202278020E+04 0.16892E-03 -0.51330E-04 2455 0.149E-02 0.116E-01
RMM: 13 -0.162202253304E+04 0.24716E-03 -0.17216E-04 2323 0.898E-03 0.548E-02
RMM: 14 -0.162202249398E+04 0.39062E-04 -0.61488E-05 2082 0.497E-03 0.331E-02
RMM: 15 -0.162202248932E+04 0.46653E-05 -0.33238E-05 1673 0.323E-03
2948 T= 1577. E= -.14737328E+04 F= -.16220225E+04 E0= -.16220051E+04 EK= 0.58488E+02 SP= 0.90E+02 SK= 0.98E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162216069933E+04 -0.13821E+00 -0.16403E+00 2421 0.928E-01 0.788E-01
RMM: 2 -0.162226006268E+04 -0.99363E-01 -0.43766E-01 2921 0.340E-01 0.159E+00
RMM: 3 -0.162263014104E+04 -0.37008E+00 -0.77922E-02 2586 0.155E-01 0.420E+00
RMM: 4 -0.162242636371E+04 0.20378E+00 -0.51677E-02 2505 0.129E-01 0.284E+00
RMM: 5 -0.162228177200E+04 0.14459E+00 -0.21816E-02 2510 0.869E-02 0.126E+00
RMM: 6 -0.162223566225E+04 0.46110E-01 -0.12977E-02 2565 0.602E-02 0.843E-01
RMM: 7 -0.162220968299E+04 0.25979E-01 -0.65770E-03 2504 0.467E-02 0.424E-01
RMM: 8 -0.162221752268E+04 -0.78397E-02 -0.43017E-03 2546 0.352E-02 0.467E-01
RMM: 9 -0.162221083892E+04 0.66838E-02 -0.30368E-03 2571 0.276E-02 0.390E-01
RMM: 10 -0.162220645888E+04 0.43800E-02 -0.19402E-03 2539 0.260E-02 0.269E-01
RMM: 11 -0.162220651245E+04 -0.53575E-04 -0.13213E-03 2546 0.220E-02 0.197E-01
RMM: 12 -0.162220583325E+04 0.67920E-03 -0.66200E-04 2491 0.159E-02 0.123E-01
RMM: 13 -0.162220545505E+04 0.37820E-03 -0.20925E-04 2337 0.977E-03 0.602E-02
RMM: 14 -0.162220542367E+04 0.31389E-04 -0.69815E-05 2174 0.552E-03 0.454E-02
RMM: 15 -0.162220540037E+04 0.23296E-04 -0.28059E-05 1623 0.341E-03 0.250E-02
RMM: 16 -0.162220539724E+04 0.31292E-05 -0.13040E-05 1378 0.232E-03
2949 T= 1595. E= -.14737594E+04 F= -.16222054E+04 E0= -.16221854E+04 EK= 0.59154E+02 SP= 0.89E+02 SK= 0.70E-01
Information: wavefunction orthogonal band 1210 0.8926
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162173989638E+04 0.46550E+00 -0.17479E+00 2422 0.953E-01 0.769E-01
RMM: 2 -0.162187574197E+04 -0.13585E+00 -0.46488E-01 2927 0.356E-01 0.178E+00
RMM: 3 -0.162209004404E+04 -0.21430E+00 -0.76551E-02 2588 0.155E-01 0.357E+00
RMM: 4 -0.162229905128E+04 -0.20901E+00 -0.79799E-02 2588 0.138E-01 0.295E+00
RMM: 5 -0.162210705732E+04 0.19199E+00 -0.51211E-02 2567 0.116E-01 0.388E+00
RMM: 6 -0.162179194852E+04 0.31511E+00 -0.27902E-02 2534 0.964E-02 0.560E-01
RMM: 7 -0.162179372566E+04 -0.17771E-02 -0.11724E-02 2562 0.598E-02 0.440E-01
RMM: 8 -0.162180326188E+04 -0.95362E-02 -0.54432E-03 2581 0.373E-02 0.532E-01
RMM: 9 -0.162179032107E+04 0.12941E-01 -0.31737E-03 2514 0.300E-02 0.337E-01
RMM: 10 -0.162178897832E+04 0.13428E-02 -0.22878E-03 2562 0.273E-02 0.277E-01
RMM: 11 -0.162178780911E+04 0.11692E-02 -0.11885E-03 2494 0.217E-02 0.183E-01
RMM: 12 -0.162178738289E+04 0.42622E-03 -0.54136E-04 2444 0.157E-02 0.101E-01
RMM: 13 -0.162178723297E+04 0.14992E-03 -0.20963E-04 2351 0.964E-03 0.675E-02
RMM: 14 -0.162178718279E+04 0.50176E-04 -0.74790E-05 2241 0.568E-03 0.435E-02
RMM: 15 -0.162178716116E+04 0.21626E-04 -0.34419E-05 1670 0.360E-03 0.324E-02
RMM: 16 -0.162178714684E+04 0.14325E-04 -0.16705E-05 1419 0.262E-03 0.172E-02
RMM: 17 -0.162178714541E+04 0.14283E-05 -0.80000E-06 1376 0.180E-03
2950 T= 1595. E= -.14737534E+04 F= -.16217871E+04 E0= -.16217670E+04 EK= 0.59163E+02 SP= 0.89E+02 SK= 0.45E-01
Information: wavefunction orthogonal band 1209 0.8846
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162078337991E+04 0.10038E+01 -0.19261E+00 2421 0.100E+00 0.760E-01
RMM: 2 -0.162108619337E+04 -0.30281E+00 -0.48663E-01 2893 0.375E-01 0.311E+00
RMM: 3 -0.162091741948E+04 0.16877E+00 -0.79270E-02 2585 0.160E-01 0.207E+00
RMM: 4 -0.162167336955E+04 -0.75595E+00 -0.83436E-02 2586 0.138E-01 0.402E+00
RMM: 5 -0.162094380195E+04 0.72957E+00 -0.45325E-02 2536 0.114E-01 0.224E+00
RMM: 6 -0.162084050346E+04 0.10330E+00 -0.21511E-02 2520 0.844E-02 0.634E-01
RMM: 7 -0.162083700418E+04 0.34993E-02 -0.93601E-03 2546 0.531E-02 0.503E-01
RMM: 8 -0.162083530862E+04 0.16956E-02 -0.42893E-03 2469 0.401E-02 0.389E-01
RMM: 9 -0.162083980539E+04 -0.44968E-02 -0.33440E-03 2556 0.319E-02 0.368E-01
RMM: 10 -0.162083726017E+04 0.25452E-02 -0.30743E-03 2642 0.267E-02 0.297E-01
RMM: 11 -0.162083361959E+04 0.36406E-02 -0.18114E-03 2565 0.236E-02 0.209E-01
RMM: 12 -0.162083232925E+04 0.12903E-02 -0.67909E-04 2463 0.162E-02 0.102E-01
RMM: 13 -0.162083203617E+04 0.29309E-03 -0.19100E-04 2336 0.924E-03 0.446E-02
RMM: 14 -0.162083202192E+04 0.14248E-04 -0.72042E-05 2154 0.510E-03 0.418E-02
RMM: 15 -0.162083199476E+04 0.27156E-04 -0.28866E-05 1628 0.338E-03 0.236E-02
RMM: 16 -0.162083199169E+04 0.30762E-05 -0.14624E-05 1413 0.241E-03
2951 T= 1579. E= -.14737077E+04 F= -.16208320E+04 E0= -.16208109E+04 EK= 0.58581E+02 SP= 0.89E+02 SK= 0.27E-01
Information: wavefunction orthogonal band 1200 0.8923
Information: wavefunction orthogonal band 1204 0.8707
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161983358201E+04 0.99841E+00 -0.18419E+00 2421 0.995E-01 0.709E-01
RMM: 2 -0.161994969509E+04 -0.11611E+00 -0.43941E-01 2912 0.362E-01 0.177E+00
RMM: 3 -0.162005796239E+04 -0.10827E+00 -0.69424E-02 2635 0.148E-01 0.285E+00
RMM: 4 -0.162004467520E+04 0.13287E-01 -0.37595E-02 2486 0.112E-01 0.258E+00
RMM: 5 -0.161994989293E+04 0.94782E-01 -0.17564E-02 2503 0.783E-02 0.124E+00
RMM: 6 -0.161989348646E+04 0.56406E-01 -0.91047E-03 2520 0.539E-02 0.591E-01
RMM: 7 -0.161988372538E+04 0.97611E-02 -0.53300E-03 2502 0.415E-02 0.471E-01
RMM: 8 -0.161988402770E+04 -0.30231E-03 -0.37591E-03 2558 0.350E-02 0.428E-01
RMM: 9 -0.161989127449E+04 -0.72468E-02 -0.41544E-03 2680 0.298E-02 0.412E-01
RMM: 10 -0.161988009322E+04 0.11181E-01 -0.32410E-03 2673 0.286E-02 0.230E-01
RMM: 11 -0.161987894650E+04 0.11467E-02 -0.11190E-03 2469 0.215E-02 0.149E-01
RMM: 12 -0.161987864665E+04 0.29985E-03 -0.36058E-04 2415 0.128E-02 0.987E-02
RMM: 13 -0.161987851000E+04 0.13665E-03 -0.11463E-04 2312 0.727E-03 0.450E-02
RMM: 14 -0.161987848209E+04 0.27913E-04 -0.36842E-05 1709 0.388E-03 0.222E-02
RMM: 15 -0.161987848669E+04 -0.46037E-05 -0.15722E-05 1421 0.250E-03
2952 T= 1561. E= -.14736729E+04 F= -.16198785E+04 E0= -.16198555E+04 EK= 0.57911E+02 SP= 0.88E+02 SK= 0.16E-01
Information: wavefunction orthogonal band 1210 0.8705
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161932398073E+04 0.55450E+00 -0.15934E+00 2420 0.925E-01 0.668E-01
RMM: 2 -0.161941121475E+04 -0.87234E-01 -0.39113E-01 2890 0.340E-01 0.109E+00
RMM: 3 -0.161957809673E+04 -0.16688E+00 -0.70394E-02 2613 0.146E-01 0.249E+00
RMM: 4 -0.161948706727E+04 0.91029E-01 -0.35230E-02 2491 0.110E-01 0.189E+00
RMM: 5 -0.161958576919E+04 -0.98702E-01 -0.20668E-02 2541 0.782E-02 0.319E+00
RMM: 6 -0.161936943792E+04 0.21633E+00 -0.10994E-02 2501 0.614E-02 0.522E-01
RMM: 7 -0.161936826742E+04 0.11705E-02 -0.48619E-03 2475 0.451E-02 0.433E-01
RMM: 8 -0.161938217500E+04 -0.13908E-01 -0.48643E-03 2604 0.337E-02 0.586E-01
RMM: 9 -0.161936586958E+04 0.16305E-01 -0.29944E-03 2573 0.302E-02 0.267E-01
RMM: 10 -0.161936534932E+04 0.52026E-03 -0.15953E-03 2508 0.247E-02 0.212E-01
RMM: 11 -0.161936485902E+04 0.49030E-03 -0.86239E-04 2475 0.193E-02 0.146E-01
RMM: 12 -0.161936461147E+04 0.24755E-03 -0.34645E-04 2420 0.124E-02 0.915E-02
RMM: 13 -0.161936445416E+04 0.15731E-03 -0.11373E-04 2301 0.711E-03 0.541E-02
RMM: 14 -0.161936440076E+04 0.53397E-04 -0.41870E-05 1801 0.411E-03 0.305E-02
RMM: 15 -0.161936439055E+04 0.10212E-04 -0.19767E-05 1468 0.262E-03 0.223E-02
RMM: 16 -0.161936437931E+04 0.11237E-04 -0.90395E-06 1377 0.191E-03 0.124E-02
RMM: 17 -0.161936437766E+04 0.16555E-05 -0.43224E-06 1357 0.134E-03
2953 T= 1552. E= -.14736638E+04 F= -.16193644E+04 E0= -.16193407E+04 EK= 0.57594E+02 SP= 0.88E+02 SK= 0.90E-02
Information: wavefunction orthogonal band 1206 0.8882
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161934615143E+04 0.18228E-01 -0.16110E+00 2420 0.929E-01 0.699E-01
RMM: 2 -0.161942603304E+04 -0.79882E-01 -0.39539E-01 2893 0.338E-01 0.875E-01
RMM: 3 -0.161974182908E+04 -0.31580E+00 -0.78899E-02 2623 0.149E-01 0.299E+00
RMM: 4 -0.161954410161E+04 0.19773E+00 -0.54714E-02 2497 0.130E-01 0.243E+00
RMM: 5 -0.161939326873E+04 0.15083E+00 -0.19741E-02 2457 0.908E-02 0.562E-01
RMM: 6 -0.161946876926E+04 -0.75501E-01 -0.11494E-02 2611 0.535E-02 0.170E+00
RMM: 7 -0.161939175425E+04 0.77015E-01 -0.41137E-03 2497 0.355E-02 0.601E-01
RMM: 8 -0.161940041140E+04 -0.86572E-02 -0.68682E-03 2707 0.404E-02 0.562E-01
RMM: 9 -0.161938821582E+04 0.12196E-01 -0.45789E-03 2646 0.353E-02 0.335E-01
RMM: 10 -0.161938679956E+04 0.14163E-02 -0.22430E-03 2525 0.284E-02 0.237E-01
RMM: 11 -0.161938605247E+04 0.74709E-03 -0.11953E-03 2513 0.211E-02 0.153E-01
RMM: 12 -0.161938559096E+04 0.46151E-03 -0.51124E-04 2470 0.137E-02 0.904E-02
RMM: 13 -0.161938534367E+04 0.24729E-03 -0.15785E-04 2333 0.856E-03 0.607E-02
RMM: 14 -0.161938528219E+04 0.61482E-04 -0.42808E-05 1832 0.452E-03 0.355E-02
RMM: 15 -0.161938527068E+04 0.11509E-04 -0.18957E-05 1465 0.280E-03 0.222E-02
RMM: 16 -0.161938526680E+04 0.38784E-05 -0.93028E-06 1377 0.198E-03
2954 T= 1557. E= -.14736733E+04 F= -.16193853E+04 E0= -.16193621E+04 EK= 0.57743E+02 SP= 0.88E+02 SK= 0.42E-02
Information: wavefunction orthogonal band 1207 0.8982
Information: wavefunction orthogonal band 1210 0.8679
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161981650432E+04 -0.43123E+00 -0.15718E+00 2420 0.933E-01 0.743E-01
RMM: 2 -0.161986555145E+04 -0.49047E-01 -0.33891E-01 2863 0.330E-01 0.875E-01
RMM: 3 -0.162062837455E+04 -0.76282E+00 -0.90605E-02 2563 0.161E-01 0.553E+00
RMM: 4 -0.162033138834E+04 0.29699E+00 -0.60883E-02 2505 0.133E-01 0.306E+00
RMM: 5 -0.161993019003E+04 0.40120E+00 -0.26291E-02 2495 0.954E-02 0.201E+00
RMM: 6 -0.161985816622E+04 0.72024E-01 -0.16888E-02 2523 0.729E-02 0.584E-01
RMM: 7 -0.161986612474E+04 -0.79585E-02 -0.10501E-02 2594 0.516E-02 0.582E-01
RMM: 8 -0.161986798297E+04 -0.18582E-02 -0.65379E-03 2552 0.408E-02 0.677E-01
RMM: 9 -0.161985184454E+04 0.16138E-01 -0.32442E-03 2492 0.349E-02 0.310E-01
RMM: 10 -0.161985138927E+04 0.45527E-03 -0.21541E-03 2529 0.278E-02 0.222E-01
RMM: 11 -0.161985193457E+04 -0.54531E-03 -0.12876E-03 2515 0.218E-02 0.200E-01
RMM: 12 -0.161985072230E+04 0.12123E-02 -0.65639E-04 2485 0.152E-02 0.100E-01
RMM: 13 -0.161985039996E+04 0.32234E-03 -0.17392E-04 2341 0.892E-03 0.506E-02
RMM: 14 -0.161985035906E+04 0.40896E-04 -0.62206E-05 2051 0.487E-03 0.393E-02
RMM: 15 -0.161985034561E+04 0.13452E-04 -0.25777E-05 1590 0.324E-03 0.230E-02
RMM: 16 -0.161985034109E+04 0.45209E-05 -0.13240E-05 1386 0.233E-03
2955 T= 1571. E= -.14736872E+04 F= -.16198503E+04 E0= -.16198267E+04 EK= 0.58279E+02 SP= 0.88E+02 SK= 0.87E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162053664412E+04 -0.68630E+00 -0.15402E+00 2420 0.926E-01 0.744E-01
RMM: 2 -0.162056701573E+04 -0.30372E-01 -0.32828E-01 2851 0.328E-01 0.416E-01
RMM: 3 -0.162074114083E+04 -0.17413E+00 -0.67800E-02 2614 0.147E-01 0.237E+00
RMM: 4 -0.162073262208E+04 0.85187E-02 -0.28601E-02 2528 0.948E-02 0.248E+00
RMM: 5 -0.162061416379E+04 0.11846E+00 -0.14836E-02 2554 0.678E-02 0.110E+00
RMM: 6 -0.162059040887E+04 0.23755E-01 -0.65692E-03 2513 0.453E-02 0.110E+00
RMM: 7 -0.162057309099E+04 0.17318E-01 -0.46562E-03 2529 0.396E-02 0.443E-01
RMM: 8 -0.162058702898E+04 -0.13938E-01 -0.46937E-03 2636 0.346E-02 0.586E-01
RMM: 9 -0.162057218309E+04 0.14846E-01 -0.32046E-03 2605 0.296E-02 0.305E-01
RMM: 10 -0.162057129020E+04 0.89290E-03 -0.19726E-03 2542 0.272E-02 0.245E-01
RMM: 11 -0.162057088696E+04 0.40324E-03 -0.11692E-03 2501 0.219E-02 0.154E-01
RMM: 12 -0.162057059763E+04 0.28933E-03 -0.44349E-04 2453 0.134E-02 0.109E-01
RMM: 13 -0.162057030590E+04 0.29173E-03 -0.13081E-04 2314 0.770E-03 0.428E-02
RMM: 14 -0.162057027724E+04 0.28667E-04 -0.37922E-05 1751 0.393E-03 0.319E-02
RMM: 15 -0.162057026642E+04 0.10816E-04 -0.14435E-05 1413 0.243E-03 0.201E-02
RMM: 16 -0.162057026473E+04 0.16930E-05 -0.85824E-06 1378 0.185E-03
2956 T= 1590. E= -.14737133E+04 F= -.16205703E+04 E0= -.16205460E+04 EK= 0.58990E+02 SP= 0.88E+02 SK= 0.22E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162115429874E+04 -0.58403E+00 -0.15570E+00 2420 0.931E-01 0.720E-01
RMM: 2 -0.162119590429E+04 -0.41606E-01 -0.33893E-01 2850 0.332E-01 0.691E-01
RMM: 3 -0.162232735391E+04 -0.11314E+01 -0.97249E-02 2571 0.167E-01 0.697E+00
RMM: 4 -0.162127946180E+04 0.10479E+01 -0.52884E-02 2453 0.137E-01 0.178E+00
RMM: 5 -0.162119763781E+04 0.81824E-01 -0.19378E-02 2485 0.897E-02 0.579E-01
RMM: 6 -0.162130035160E+04 -0.10271E+00 -0.13524E-02 2529 0.583E-02 0.182E+00
RMM: 7 -0.162119303926E+04 0.10731E+00 -0.66347E-03 2516 0.441E-02 0.479E-01
RMM: 8 -0.162119740812E+04 -0.43689E-02 -0.39957E-03 2531 0.360E-02 0.478E-01
RMM: 9 -0.162119252571E+04 0.48824E-02 -0.24801E-03 2542 0.269E-02 0.318E-01
RMM: 10 -0.162119022152E+04 0.23042E-02 -0.15763E-03 2526 0.233E-02 0.216E-01
RMM: 11 -0.162118990195E+04 0.31958E-03 -0.10197E-03 2528 0.195E-02 0.165E-01
RMM: 12 -0.162118940785E+04 0.49410E-03 -0.46818E-04 2467 0.139E-02 0.972E-02
RMM: 13 -0.162118926558E+04 0.14227E-03 -0.16594E-04 2327 0.856E-03 0.533E-02
RMM: 14 -0.162118923912E+04 0.26453E-04 -0.61765E-05 2037 0.479E-03 0.372E-02
RMM: 15 -0.162118920809E+04 0.31028E-04 -0.23076E-05 1577 0.295E-03 0.214E-02
RMM: 16 -0.162118920213E+04 0.59629E-05 -0.10092E-05 1378 0.202E-03
2957 T= 1604. E= -.14737383E+04 F= -.16211892E+04 E0= -.16211652E+04 EK= 0.59514E+02 SP= 0.88E+02 SK= 0.47E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162135582199E+04 -0.16661E+00 -0.16506E+00 2420 0.955E-01 0.722E-01
RMM: 2 -0.162151379798E+04 -0.15798E+00 -0.36491E-01 2851 0.347E-01 0.224E+00
RMM: 3 -0.162152674296E+04 -0.12945E-01 -0.67304E-02 2601 0.147E-01 0.252E+00
RMM: 4 -0.162194773334E+04 -0.42099E+00 -0.53255E-02 2514 0.123E-01 0.390E+00
RMM: 5 -0.162142529408E+04 0.52244E+00 -0.25446E-02 2494 0.926E-02 0.964E-01
RMM: 6 -0.162140299521E+04 0.22299E-01 -0.11182E-02 2504 0.637E-02 0.523E-01
RMM: 7 -0.162140242106E+04 0.57415E-03 -0.66841E-03 2550 0.430E-02 0.504E-01
RMM: 8 -0.162140875287E+04 -0.63318E-02 -0.49987E-03 2583 0.344E-02 0.605E-01
RMM: 9 -0.162139497875E+04 0.13774E-01 -0.28532E-03 2538 0.293E-02 0.279E-01
RMM: 10 -0.162139370177E+04 0.12770E-02 -0.16677E-03 2515 0.249E-02 0.218E-01
RMM: 11 -0.162139340008E+04 0.30169E-03 -0.80620E-04 2456 0.191E-02 0.136E-01
RMM: 12 -0.162139317883E+04 0.22126E-03 -0.32587E-04 2409 0.119E-02 0.896E-02
RMM: 13 -0.162139303682E+04 0.14201E-03 -0.11000E-04 2299 0.707E-03 0.492E-02
RMM: 14 -0.162139300283E+04 0.33989E-04 -0.41840E-05 1754 0.403E-03 0.356E-02
RMM: 15 -0.162139298916E+04 0.13667E-04 -0.19692E-05 1490 0.280E-03 0.233E-02
RMM: 16 -0.162139298470E+04 0.44662E-05 -0.10060E-05 1374 0.199E-03
2958 T= 1605. E= -.14737379E+04 F= -.16213930E+04 E0= -.16213693E+04 EK= 0.59545E+02 SP= 0.88E+02 SK= 0.16E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162116768209E+04 0.22531E+00 -0.17960E+00 2420 0.985E-01 0.741E-01
RMM: 2 -0.162123924656E+04 -0.71564E-01 -0.41415E-01 2876 0.362E-01 0.108E+00
RMM: 3 -0.162176813920E+04 -0.52889E+00 -0.83389E-02 2587 0.160E-01 0.485E+00
RMM: 4 -0.162157456652E+04 0.19357E+00 -0.62420E-02 2524 0.135E-01 0.236E+00
RMM: 5 -0.162137899594E+04 0.19557E+00 -0.31482E-02 2508 0.983E-02 0.279E+00
RMM: 6 -0.162121450333E+04 0.16449E+00 -0.17477E-02 2515 0.768E-02 0.507E-01
RMM: 7 -0.162121711802E+04 -0.26147E-02 -0.72284E-03 2497 0.519E-02 0.477E-01
RMM: 8 -0.162122315449E+04 -0.60365E-02 -0.46481E-03 2525 0.357E-02 0.524E-01
RMM: 9 -0.162121173147E+04 0.11423E-01 -0.23068E-03 2482 0.286E-02 0.251E-01
RMM: 10 -0.162121182862E+04 -0.97153E-04 -0.17221E-03 2546 0.241E-02 0.246E-01
RMM: 11 -0.162121120905E+04 0.61957E-03 -0.95561E-04 2488 0.200E-02 0.155E-01
RMM: 12 -0.162121081219E+04 0.39685E-03 -0.35545E-04 2413 0.127E-02 0.818E-02
RMM: 13 -0.162121073045E+04 0.81748E-04 -0.11813E-04 2307 0.730E-03 0.456E-02
RMM: 14 -0.162121072612E+04 0.43268E-05 -0.55809E-05 1921 0.416E-03
2959 T= 1594. E= -.14737105E+04 F= -.16212107E+04 E0= -.16211860E+04 EK= 0.59116E+02 SP= 0.88E+02 SK= 0.33E-01
Information: wavefunction orthogonal band 1208 0.8919
Information: wavefunction orthogonal band 1210 0.8622
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162102226869E+04 0.18846E+00 -0.18110E+00 2420 0.988E-01 0.737E-01
RMM: 2 -0.162109086986E+04 -0.68601E-01 -0.42402E-01 2885 0.363E-01 0.107E+00
RMM: 3 -0.162162836861E+04 -0.53750E+00 -0.82523E-02 2594 0.159E-01 0.488E+00
RMM: 4 -0.162119451571E+04 0.43385E+00 -0.52282E-02 2478 0.133E-01 0.211E+00
RMM: 5 -0.162108751474E+04 0.10700E+00 -0.20428E-02 2465 0.914E-02 0.691E-01
RMM: 6 -0.162113544156E+04 -0.47927E-01 -0.10432E-02 2549 0.517E-02 0.151E+00
RMM: 7 -0.162107303415E+04 0.62407E-01 -0.84151E-03 2553 0.488E-02 0.504E-01
RMM: 8 -0.162108887120E+04 -0.15837E-01 -0.65550E-03 2603 0.407E-02 0.672E-01
RMM: 9 -0.162106769956E+04 0.21172E-01 -0.32168E-03 2516 0.320E-02 0.281E-01
RMM: 10 -0.162106706822E+04 0.63134E-03 -0.20268E-03 2546 0.269E-02 0.204E-01
RMM: 11 -0.162106736238E+04 -0.29416E-03 -0.11437E-03 2492 0.212E-02 0.217E-01
RMM: 12 -0.162106646347E+04 0.89891E-03 -0.47365E-04 2439 0.145E-02 0.107E-01
RMM: 13 -0.162106634617E+04 0.11730E-03 -0.16261E-04 2310 0.862E-03 0.490E-02
RMM: 14 -0.162106632986E+04 0.16310E-04 -0.55229E-05 1984 0.470E-03 0.312E-02
RMM: 15 -0.162106631790E+04 0.11956E-04 -0.27721E-05 1622 0.297E-03 0.225E-02
RMM: 16 -0.162106630910E+04 0.88035E-05 -0.10136E-05 1376 0.195E-03
2960 T= 1581. E= -.14736717E+04 F= -.16210663E+04 E0= -.16210396E+04 EK= 0.58647E+02 SP= 0.89E+02 SK= 0.53E-01
Information: wavefunction orthogonal band 1202 0.8827
Information: wavefunction orthogonal band 1204 0.8884
Information: wavefunction orthogonal band 1209 0.8926
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162144127656E+04 -0.37496E+00 -0.16376E+00 2420 0.942E-01 0.647E-01
RMM: 2 -0.162152616805E+04 -0.84891E-01 -0.37592E-01 2876 0.341E-01 0.133E+00
RMM: 3 -0.162168090773E+04 -0.15474E+00 -0.65520E-02 2640 0.142E-01 0.284E+00
RMM: 4 -0.162202248155E+04 -0.34157E+00 -0.54257E-02 2514 0.124E-01 0.433E+00
RMM: 5 -0.162152702345E+04 0.49546E+00 -0.29782E-02 2503 0.984E-02 0.102E+00
RMM: 6 -0.162150519251E+04 0.21831E-01 -0.13683E-02 2511 0.670E-02 0.788E-01
RMM: 7 -0.162148261875E+04 0.22574E-01 -0.55270E-03 2474 0.457E-02 0.411E-01
RMM: 8 -0.162149170368E+04 -0.90849E-02 -0.45451E-03 2552 0.362E-02 0.567E-01
RMM: 9 -0.162148618169E+04 0.55220E-02 -0.31935E-03 2565 0.294E-02 0.392E-01
RMM: 10 -0.162148076371E+04 0.54180E-02 -0.19457E-03 2541 0.260E-02 0.197E-01
RMM: 11 -0.162148050653E+04 0.25718E-03 -0.94919E-04 2467 0.202E-02 0.181E-01
RMM: 12 -0.162148015354E+04 0.35299E-03 -0.39666E-04 2411 0.136E-02 0.996E-02
RMM: 13 -0.162148003179E+04 0.12176E-03 -0.12357E-04 2299 0.764E-03 0.399E-02
RMM: 14 -0.162148001832E+04 0.13464E-04 -0.40253E-05 1746 0.403E-03 0.258E-02
RMM: 15 -0.162148001496E+04 0.33579E-05 -0.20483E-05 1504 0.272E-03
2961 T= 1581. E= -.14736595E+04 F= -.16214800E+04 E0= -.16214501E+04 EK= 0.58634E+02 SP= 0.89E+02 SK= 0.75E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162254757835E+04 -0.10676E+01 -0.13880E+00 2420 0.871E-01 0.642E-01
RMM: 2 -0.162268467371E+04 -0.13710E+00 -0.34305E-01 2890 0.315E-01 0.215E+00
RMM: 3 -0.162268690582E+04 -0.22321E-02 -0.55548E-02 2611 0.133E-01 0.215E+00
RMM: 4 -0.162267065202E+04 0.16254E-01 -0.33254E-02 2605 0.966E-02 0.136E+00
RMM: 5 -0.162266348086E+04 0.71712E-02 -0.15142E-02 2534 0.648E-02 0.149E+00
RMM: 6 -0.162258996283E+04 0.73518E-01 -0.67923E-03 2494 0.463E-02 0.749E-01
RMM: 7 -0.162258344796E+04 0.65149E-02 -0.46240E-03 2539 0.403E-02 0.328E-01
RMM: 8 -0.162259063638E+04 -0.71884E-02 -0.30603E-03 2552 0.299E-02 0.426E-01
RMM: 9 -0.162258526575E+04 0.53706E-02 -0.24995E-03 2593 0.257E-02 0.319E-01
RMM: 10 -0.162258264208E+04 0.26237E-02 -0.16866E-03 2550 0.240E-02 0.182E-01
RMM: 11 -0.162258206923E+04 0.57285E-03 -0.74490E-04 2476 0.169E-02 0.141E-01
RMM: 12 -0.162258162453E+04 0.44470E-03 -0.24924E-04 2366 0.107E-02 0.673E-02
RMM: 13 -0.162258156733E+04 0.57201E-04 -0.77107E-05 2213 0.589E-03 0.330E-02
RMM: 14 -0.162258156032E+04 0.70044E-05 -0.27713E-05 1636 0.335E-03
2962 T= 1595. E= -.14736920E+04 F= -.16225816E+04 E0= -.16225479E+04 EK= 0.59183E+02 SP= 0.90E+02 SK= 0.10E+00
Information: wavefunction orthogonal band 1205 0.8901
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162390168143E+04 -0.13201E+01 -0.13191E+00 2420 0.858E-01 0.643E-01
RMM: 2 -0.162395434801E+04 -0.52667E-01 -0.31798E-01 2896 0.304E-01 0.102E+00
RMM: 3 -0.162432374672E+04 -0.36940E+00 -0.58871E-02 2585 0.135E-01 0.403E+00
RMM: 4 -0.162421236373E+04 0.11138E+00 -0.34548E-02 2495 0.105E-01 0.264E+00
RMM: 5 -0.162394871230E+04 0.26365E+00 -0.14667E-02 2490 0.735E-02 0.923E-01
RMM: 6 -0.162394726768E+04 0.14446E-02 -0.88970E-03 2543 0.530E-02 0.651E-01
RMM: 7 -0.162393798101E+04 0.92867E-02 -0.40573E-03 2480 0.368E-02 0.493E-01
RMM: 8 -0.162393871119E+04 -0.73018E-03 -0.30337E-03 2538 0.310E-02 0.359E-01
RMM: 9 -0.162394035517E+04 -0.16440E-02 -0.25434E-03 2596 0.252E-02 0.407E-01
RMM: 10 -0.162393384643E+04 0.65087E-02 -0.15861E-03 2552 0.232E-02 0.183E-01
RMM: 11 -0.162393402970E+04 -0.18327E-03 -0.86110E-04 2515 0.183E-02 0.133E-01
RMM: 12 -0.162393366744E+04 0.36226E-03 -0.40616E-04 2487 0.120E-02 0.931E-02
RMM: 13 -0.162393337545E+04 0.29199E-03 -0.12315E-04 2310 0.739E-03 0.379E-02
RMM: 14 -0.162393336639E+04 0.90633E-05 -0.33008E-05 1666 0.378E-03
2963 T= 1614. E= -.14737361E+04 F= -.16239334E+04 E0= -.16238960E+04 EK= 0.59872E+02 SP= 0.90E+02 SK= 0.14E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162489232837E+04 -0.95895E+00 -0.14659E+00 2420 0.896E-01 0.713E-01
RMM: 2 -0.162497704756E+04 -0.84719E-01 -0.36373E-01 2901 0.322E-01 0.121E+00
RMM: 3 -0.162526152383E+04 -0.28448E+00 -0.64921E-02 2568 0.142E-01 0.353E+00
RMM: 4 -0.162593832221E+04 -0.67680E+00 -0.77943E-02 2557 0.139E-01 0.544E+00
RMM: 5 -0.162499689999E+04 0.94142E+00 -0.42578E-02 2537 0.115E-01 0.150E+00
RMM: 6 -0.162493913845E+04 0.57762E-01 -0.17380E-02 2499 0.778E-02 0.649E-01
RMM: 7 -0.162493708270E+04 0.20557E-02 -0.75397E-03 2521 0.484E-02 0.507E-01
RMM: 8 -0.162494977110E+04 -0.12688E-01 -0.62251E-03 2579 0.384E-02 0.690E-01
RMM: 9 -0.162492957344E+04 0.20198E-01 -0.28876E-03 2501 0.316E-02 0.261E-01
RMM: 10 -0.162492928355E+04 0.28989E-03 -0.16062E-03 2497 0.245E-02 0.193E-01
RMM: 11 -0.162492974490E+04 -0.46134E-03 -0.98453E-04 2497 0.195E-02 0.182E-01
RMM: 12 -0.162492888648E+04 0.85842E-03 -0.49600E-04 2474 0.137E-02 0.932E-02
RMM: 13 -0.162492867864E+04 0.20784E-03 -0.15171E-04 2312 0.828E-03 0.394E-02
RMM: 14 -0.162492866473E+04 0.13914E-04 -0.53654E-05 1894 0.443E-03 0.300E-02
RMM: 15 -0.162492865696E+04 0.77696E-05 -0.20819E-05 1522 0.284E-03
2964 T= 1620. E= -.14737618E+04 F= -.16249287E+04 E0= -.16248884E+04 EK= 0.60106E+02 SP= 0.91E+02 SK= 0.20E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162517886582E+04 -0.25020E+00 -0.15668E+00 2420 0.904E-01 0.687E-01
RMM: 2 -0.162526788495E+04 -0.89019E-01 -0.40929E-01 2912 0.336E-01 0.131E+00
RMM: 3 -0.162551525794E+04 -0.24737E+00 -0.63693E-02 2624 0.141E-01 0.356E+00
RMM: 4 -0.162558110255E+04 -0.65845E-01 -0.48429E-02 2530 0.118E-01 0.269E+00
RMM: 5 -0.162534504366E+04 0.23606E+00 -0.27389E-02 2525 0.898E-02 0.210E+00
RMM: 6 -0.162523038167E+04 0.11466E+00 -0.15369E-02 2516 0.718E-02 0.650E-01
RMM: 7 -0.162522562512E+04 0.47565E-02 -0.49232E-03 2468 0.442E-02 0.440E-01
RMM: 8 -0.162523426292E+04 -0.86378E-02 -0.47483E-03 2573 0.340E-02 0.560E-01
RMM: 9 -0.162522124678E+04 0.13016E-01 -0.25797E-03 2546 0.280E-02 0.217E-01
RMM: 10 -0.162522153105E+04 -0.28427E-03 -0.15755E-03 2526 0.236E-02 0.217E-01
RMM: 11 -0.162522104611E+04 0.48494E-03 -0.10620E-03 2536 0.193E-02 0.159E-01
RMM: 12 -0.162522039618E+04 0.64994E-03 -0.38444E-04 2416 0.129E-02 0.858E-02
RMM: 13 -0.162522030313E+04 0.93042E-04 -0.11937E-04 2299 0.738E-03 0.352E-02
RMM: 14 -0.162522029672E+04 0.64161E-05 -0.37780E-05 1704 0.380E-03
2965 T= 1605. E= -.14737486E+04 F= -.16252203E+04 E0= -.16251781E+04 EK= 0.59559E+02 SP= 0.92E+02 SK= 0.26E+00
Information: wavefunction orthogonal band 1207 0.8975
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162486265929E+04 0.35764E+00 -0.15545E+00 2420 0.896E-01 0.665E-01
RMM: 2 -0.162491316818E+04 -0.50509E-01 -0.39740E-01 2901 0.336E-01 0.636E-01
RMM: 3 -0.162564531819E+04 -0.73215E+00 -0.85985E-02 2614 0.155E-01 0.495E+00
RMM: 4 -0.162506488360E+04 0.58043E+00 -0.44479E-02 2503 0.119E-01 0.232E+00
RMM: 5 -0.162507917153E+04 -0.14288E-01 -0.31653E-02 2542 0.974E-02 0.199E+00
RMM: 6 -0.162492097555E+04 0.15820E+00 -0.12889E-02 2498 0.636E-02 0.107E+00
RMM: 7 -0.162490846526E+04 0.12510E-01 -0.86195E-03 2538 0.537E-02 0.461E-01
RMM: 8 -0.162491886855E+04 -0.10403E-01 -0.49037E-03 2544 0.360E-02 0.600E-01
RMM: 9 -0.162490394942E+04 0.14919E-01 -0.26047E-03 2499 0.296E-02 0.229E-01
RMM: 10 -0.162490357045E+04 0.37897E-03 -0.12784E-03 2457 0.236E-02 0.182E-01
RMM: 11 -0.162490358744E+04 -0.16985E-04 -0.81191E-04 2495 0.178E-02 0.156E-01
RMM: 12 -0.162490315998E+04 0.42746E-03 -0.38288E-04 2451 0.127E-02 0.901E-02
RMM: 13 -0.162490303724E+04 0.12274E-03 -0.13863E-04 2303 0.776E-03 0.456E-02
RMM: 14 -0.162490301046E+04 0.26777E-04 -0.40721E-05 1740 0.423E-03 0.239E-02
RMM: 15 -0.162490300757E+04 0.28916E-05 -0.17566E-05 1474 0.229E-03
2966 T= 1572. E= -.14737208E+04 F= -.16249030E+04 E0= -.16248613E+04 EK= 0.58328E+02 SP= 0.93E+02 SK= 0.31E+00
Information: wavefunction orthogonal band 1209 0.8974
Information: wavefunction orthogonal band 1210 0.8786
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162429286828E+04 0.61014E+00 -0.14879E+00 2420 0.882E-01 0.627E-01
RMM: 2 -0.162444118806E+04 -0.14832E+00 -0.38352E-01 2900 0.330E-01 0.193E+00
RMM: 3 -0.162440492332E+04 0.36265E-01 -0.56132E-02 2636 0.134E-01 0.189E+00
RMM: 4 -0.162491356851E+04 -0.50865E+00 -0.56282E-02 2535 0.119E-01 0.404E+00
RMM: 5 -0.162445225231E+04 0.46132E+00 -0.36397E-02 2551 0.102E-01 0.149E+00
RMM: 6 -0.162433616920E+04 0.11608E+00 -0.14366E-02 2488 0.721E-02 0.478E-01
RMM: 7 -0.162433690498E+04 -0.73578E-03 -0.59303E-03 2522 0.448E-02 0.457E-01
RMM: 8 -0.162434900140E+04 -0.12096E-01 -0.54155E-03 2595 0.354E-02 0.709E-01
RMM: 9 -0.162433239506E+04 0.16606E-01 -0.30567E-03 2552 0.314E-02 0.248E-01
RMM: 10 -0.162433228137E+04 0.11369E-03 -0.14829E-03 2493 0.236E-02 0.184E-01
RMM: 11 -0.162433170985E+04 0.57152E-03 -0.71404E-04 2468 0.170E-02 0.145E-01
RMM: 12 -0.162433129352E+04 0.41633E-03 -0.29704E-04 2393 0.114E-02 0.776E-02
RMM: 13 -0.162433119913E+04 0.94382E-04 -0.93197E-05 2260 0.668E-03 0.293E-02
RMM: 14 -0.162433119489E+04 0.42410E-05 -0.36725E-05 1673 0.348E-03
2967 T= 1531. E= -.14736855E+04 F= -.16243312E+04 E0= -.16242924E+04 EK= 0.56804E+02 SP= 0.93E+02 SK= 0.34E+00
Information: wavefunction orthogonal band 1206 0.8876
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162385698596E+04 0.47421E+00 -0.13669E+00 2420 0.848E-01 0.594E-01
RMM: 2 -0.162394648635E+04 -0.89500E-01 -0.35888E-01 2897 0.317E-01 0.143E+00
RMM: 3 -0.162401028083E+04 -0.63794E-01 -0.54647E-02 2605 0.132E-01 0.211E+00
RMM: 4 -0.162449662193E+04 -0.48634E+00 -0.47804E-02 2528 0.114E-01 0.475E+00
RMM: 5 -0.162395203324E+04 0.54459E+00 -0.29992E-02 2522 0.968E-02 0.117E+00
RMM: 6 -0.162391157992E+04 0.40453E-01 -0.11488E-02 2503 0.663E-02 0.682E-01
RMM: 7 -0.162389672955E+04 0.14850E-01 -0.53547E-03 2481 0.436E-02 0.403E-01
RMM: 8 -0.162390904191E+04 -0.12312E-01 -0.51637E-03 2575 0.370E-02 0.509E-01
RMM: 9 -0.162389651933E+04 0.12523E-01 -0.34244E-03 2591 0.290E-02 0.278E-01
RMM: 10 -0.162389349858E+04 0.30207E-02 -0.12665E-03 2485 0.218E-02 0.133E-01
RMM: 11 -0.162389374083E+04 -0.24224E-03 -0.67985E-04 2471 0.163E-02 0.124E-01
RMM: 12 -0.162389344215E+04 0.29868E-03 -0.32314E-04 2455 0.111E-02 0.849E-02
RMM: 13 -0.162389317660E+04 0.26555E-03 -0.98229E-05 2274 0.647E-03 0.352E-02
RMM: 14 -0.162389315503E+04 0.21564E-04 -0.33179E-05 1643 0.357E-03 0.176E-02
RMM: 15 -0.162389315486E+04 0.17534E-06 -0.11359E-05 1384 0.210E-03
2968 T= 1493. E= -.14736659E+04 F= -.16238932E+04 E0= -.16238594E+04 EK= 0.55395E+02 SP= 0.94E+02 SK= 0.35E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162377100022E+04 0.12215E+00 -0.13086E+00 2420 0.820E-01 0.574E-01
RMM: 2 -0.162382229880E+04 -0.51299E-01 -0.35535E-01 2906 0.309E-01 0.905E-01
RMM: 3 -0.162409820971E+04 -0.27591E+00 -0.60760E-02 2573 0.139E-01 0.332E+00
RMM: 4 -0.162415654667E+04 -0.58337E-01 -0.44238E-02 2579 0.108E-01 0.357E+00
RMM: 5 -0.162393953528E+04 0.21701E+00 -0.25822E-02 2524 0.876E-02 0.159E+00
RMM: 6 -0.162381811395E+04 0.12142E+00 -0.11582E-02 2509 0.627E-02 0.538E-01
RMM: 7 -0.162380964524E+04 0.84687E-02 -0.71358E-03 2547 0.460E-02 0.328E-01
RMM: 8 -0.162381747676E+04 -0.78315E-02 -0.33778E-03 2508 0.326E-02 0.482E-01
RMM: 9 -0.162380988257E+04 0.75942E-02 -0.20526E-03 2502 0.252E-02 0.260E-01
RMM: 10 -0.162380836721E+04 0.15154E-02 -0.13395E-03 2512 0.214E-02 0.231E-01
RMM: 11 -0.162380763094E+04 0.73627E-03 -0.83472E-04 2507 0.175E-02 0.132E-01
RMM: 12 -0.162380719870E+04 0.43224E-03 -0.31506E-04 2406 0.118E-02 0.742E-02
RMM: 13 -0.162380709799E+04 0.10071E-03 -0.97628E-05 2258 0.646E-03 0.382E-02
RMM: 14 -0.162380707941E+04 0.18579E-04 -0.38518E-05 1696 0.356E-03 0.267E-02
RMM: 15 -0.162380706162E+04 0.17793E-04 -0.15177E-05 1410 0.241E-03 0.129E-02
RMM: 16 -0.162380706043E+04 0.11850E-05 -0.64205E-06 1363 0.160E-03
2969 T= 1465. E= -.14736574E+04 F= -.16238071E+04 E0= -.16237792E+04 EK= 0.54353E+02 SP= 0.95E+02 SK= 0.34E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162412081962E+04 -0.31376E+00 -0.12910E+00 2420 0.803E-01 0.565E-01
RMM: 2 -0.162417427100E+04 -0.53451E-01 -0.35319E-01 2913 0.306E-01 0.856E-01
RMM: 3 -0.162435858945E+04 -0.18432E+00 -0.55763E-02 2571 0.133E-01 0.237E+00
RMM: 4 -0.162428523329E+04 0.73356E-01 -0.31275E-02 2516 0.978E-02 0.248E+00
RMM: 5 -0.162426550869E+04 0.19725E-01 -0.14087E-02 2511 0.687E-02 0.167E+00
RMM: 6 -0.162416190652E+04 0.10360E+00 -0.75180E-03 2554 0.485E-02 0.414E-01
RMM: 7 -0.162416234949E+04 -0.44296E-03 -0.44567E-03 2534 0.374E-02 0.392E-01
RMM: 8 -0.162416934213E+04 -0.69926E-02 -0.37025E-03 2607 0.302E-02 0.585E-01
RMM: 9 -0.162415738065E+04 0.11961E-01 -0.20646E-03 2534 0.263E-02 0.193E-01
RMM: 10 -0.162415755390E+04 -0.17325E-03 -0.12367E-03 2527 0.212E-02 0.197E-01
RMM: 11 -0.162415703611E+04 0.51779E-03 -0.61740E-04 2470 0.163E-02 0.109E-01
RMM: 12 -0.162415682473E+04 0.21138E-03 -0.22645E-04 2338 0.101E-02 0.632E-02
RMM: 13 -0.162415674829E+04 0.76439E-04 -0.60370E-05 2096 0.527E-03 0.246E-02
RMM: 14 -0.162415674225E+04 0.60416E-05 -0.20681E-05 1517 0.270E-03
2970 T= 1450. E= -.14736585E+04 F= -.16241567E+04 E0= -.16241340E+04 EK= 0.53783E+02 SP= 0.96E+02 SK= 0.31E+00
Information: wavefunction orthogonal band 1206 0.8931
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162489838394E+04 -0.74164E+00 -0.13383E+00 2421 0.827E-01 0.641E-01
RMM: 2 -0.162493677737E+04 -0.38393E-01 -0.35335E-01 2906 0.309E-01 0.575E-01
RMM: 3 -0.162563782000E+04 -0.70104E+00 -0.83404E-02 2525 0.160E-01 0.492E+00
RMM: 4 -0.162518616076E+04 0.45166E+00 -0.43742E-02 2490 0.119E-01 0.277E+00
RMM: 5 -0.162499482117E+04 0.19134E+00 -0.17456E-02 2523 0.793E-02 0.128E+00
RMM: 6 -0.162494625626E+04 0.48565E-01 -0.10715E-02 2509 0.578E-02 0.544E-01
RMM: 7 -0.162493824317E+04 0.80131E-02 -0.63972E-03 2526 0.447E-02 0.374E-01
RMM: 8 -0.162493553840E+04 0.27048E-02 -0.20440E-03 2424 0.293E-02 0.210E-01
RMM: 9 -0.162494212964E+04 -0.65912E-02 -0.21878E-03 2599 0.228E-02 0.383E-01
RMM: 10 -0.162493595129E+04 0.61783E-02 -0.17238E-03 2617 0.211E-02 0.225E-01
RMM: 11 -0.162493539009E+04 0.56120E-03 -0.10475E-03 2573 0.182E-02 0.159E-01
RMM: 12 -0.162493450422E+04 0.88587E-03 -0.37171E-04 2445 0.125E-02 0.647E-02
RMM: 13 -0.162493445239E+04 0.51830E-04 -0.94730E-05 2243 0.648E-03 0.425E-02
RMM: 14 -0.162493442263E+04 0.29765E-04 -0.35029E-05 1662 0.354E-03 0.222E-02
RMM: 15 -0.162493442000E+04 0.26293E-05 -0.12337E-05 1390 0.218E-03
2971 T= 1447. E= -.14736695E+04 F= -.16249344E+04 E0= -.16249160E+04 EK= 0.53681E+02 SP= 0.97E+02 SK= 0.28E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162596614411E+04 -0.10317E+01 -0.14096E+00 2424 0.845E-01 0.697E-01
RMM: 2 -0.162602305702E+04 -0.56913E-01 -0.38629E-01 2921 0.315E-01 0.786E-01
RMM: 3 -0.162667088203E+04 -0.64783E+00 -0.83655E-02 2567 0.156E-01 0.479E+00
RMM: 4 -0.162632883184E+04 0.34205E+00 -0.61514E-02 2512 0.132E-01 0.277E+00
RMM: 5 -0.162632748027E+04 0.13516E-02 -0.36596E-02 2529 0.103E-01 0.348E+00
RMM: 6 -0.162600903943E+04 0.31844E+00 -0.21737E-02 2522 0.839E-02 0.520E-01
RMM: 7 -0.162600979837E+04 -0.75893E-03 -0.94732E-03 2513 0.572E-02 0.417E-01
RMM: 8 -0.162600625971E+04 0.35387E-02 -0.23992E-03 2427 0.318E-02 0.228E-01
RMM: 9 -0.162600718618E+04 -0.92647E-03 -0.15039E-03 2483 0.237E-02 0.268E-01
RMM: 10 -0.162601229320E+04 -0.51070E-02 -0.21408E-03 2680 0.230E-02 0.347E-01
RMM: 11 -0.162600608969E+04 0.62035E-02 -0.13635E-03 2606 0.199E-02 0.118E-01
RMM: 12 -0.162600594239E+04 0.14731E-03 -0.40245E-04 2450 0.120E-02 0.929E-02
RMM: 13 -0.162600556650E+04 0.37589E-03 -0.13416E-04 2333 0.732E-03 0.418E-02
RMM: 14 -0.162600553261E+04 0.33890E-04 -0.46628E-05 1880 0.431E-03 0.305E-02
RMM: 15 -0.162600551844E+04 0.14168E-04 -0.23141E-05 1551 0.291E-03 0.190E-02
RMM: 16 -0.162600551397E+04 0.44739E-05 -0.96557E-06 1374 0.195E-03
2972 T= 1453. E= -.14736921E+04 F= -.16260055E+04 E0= -.16259906E+04 EK= 0.53907E+02 SP= 0.98E+02 SK= 0.25E+00
Information: wavefunction orthogonal band 1209 0.8875
Information: wavefunction orthogonal band 1210 0.8686
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162699209091E+04 -0.98657E+00 -0.13141E+00 2420 0.818E-01 0.683E-01
RMM: 2 -0.162708792950E+04 -0.95839E-01 -0.35930E-01 2909 0.307E-01 0.119E+00
RMM: 3 -0.162727859666E+04 -0.19067E+00 -0.64630E-02 2563 0.140E-01 0.303E+00
RMM: 4 -0.162787559877E+04 -0.59700E+00 -0.67578E-02 2538 0.132E-01 0.501E+00
RMM: 5 -0.162710603152E+04 0.76957E+00 -0.38436E-02 2511 0.111E-01 0.173E+00
RMM: 6 -0.162703550757E+04 0.70524E-01 -0.15525E-02 2489 0.762E-02 0.454E-01
RMM: 7 -0.162703758419E+04 -0.20766E-02 -0.67457E-03 2521 0.459E-02 0.510E-01
RMM: 8 -0.162703732228E+04 0.26191E-03 -0.38812E-03 2521 0.337E-02 0.405E-01
RMM: 9 -0.162703139368E+04 0.59286E-02 -0.24452E-03 2562 0.256E-02 0.247E-01
RMM: 10 -0.162702970512E+04 0.16886E-02 -0.12452E-03 2476 0.220E-02 0.182E-01
RMM: 11 -0.162702932349E+04 0.38163E-03 -0.64918E-04 2443 0.173E-02 0.116E-01
RMM: 12 -0.162702924439E+04 0.79100E-04 -0.27154E-04 2380 0.109E-02 0.784E-02
RMM: 13 -0.162702912118E+04 0.12320E-03 -0.94564E-05 2285 0.644E-03 0.437E-02
RMM: 14 -0.162702908568E+04 0.35507E-04 -0.41768E-05 1733 0.383E-03 0.255E-02
RMM: 15 -0.162702907985E+04 0.58236E-05 -0.18528E-05 1469 0.260E-03
2973 T= 1459. E= -.14737269E+04 F= -.16270291E+04 E0= -.16270173E+04 EK= 0.54112E+02 SP= 0.99E+02 SK= 0.23E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162748484065E+04 -0.45575E+00 -0.12849E+00 2422 0.811E-01 0.618E-01
RMM: 2 -0.162753869516E+04 -0.53855E-01 -0.33610E-01 2902 0.306E-01 0.933E-01
RMM: 3 -0.162793464393E+04 -0.39595E+00 -0.64201E-02 2596 0.139E-01 0.406E+00
RMM: 4 -0.162754995331E+04 0.38469E+00 -0.23219E-02 2459 0.948E-02 0.104E+00
RMM: 5 -0.162753862872E+04 0.11325E-01 -0.94617E-03 2586 0.567E-02 0.759E-01
RMM: 6 -0.162752656169E+04 0.12067E-01 -0.47889E-03 2508 0.394E-02 0.420E-01
RMM: 7 -0.162752445343E+04 0.21083E-02 -0.25964E-03 2510 0.276E-02 0.374E-01
RMM: 8 -0.162752036637E+04 0.40871E-02 -0.13295E-03 2474 0.221E-02 0.211E-01
RMM: 9 -0.162752524227E+04 -0.48759E-02 -0.15832E-03 2650 0.205E-02 0.333E-01
RMM: 10 -0.162752149707E+04 0.37452E-02 -0.13647E-03 2670 0.185E-02 0.208E-01
RMM: 11 -0.162752056657E+04 0.93051E-03 -0.68931E-04 2558 0.149E-02 0.135E-01
RMM: 12 -0.162752001112E+04 0.55544E-03 -0.22148E-04 2374 0.951E-03 0.619E-02
RMM: 13 -0.162751993894E+04 0.72177E-04 -0.67851E-05 2116 0.526E-03 0.322E-02
RMM: 14 -0.162751992122E+04 0.17726E-04 -0.26000E-05 1594 0.312E-03 0.196E-02
RMM: 15 -0.162751992429E+04 -0.30757E-05 -0.13718E-05 1391 0.215E-03
2974 T= 1451. E= -.14737483E+04 F= -.16275199E+04 E0= -.16275113E+04 EK= 0.53834E+02 SP= 0.10E+03 SK= 0.20E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162716030529E+04 0.35962E+00 -0.13211E+00 2420 0.826E-01 0.631E-01
RMM: 2 -0.162720190354E+04 -0.41598E-01 -0.33772E-01 2894 0.316E-01 0.577E-01
RMM: 3 -0.162746276727E+04 -0.26086E+00 -0.79383E-02 2605 0.150E-01 0.258E+00
RMM: 4 -0.162754498953E+04 -0.82222E-01 -0.42049E-02 2505 0.111E-01 0.353E+00
RMM: 5 -0.162727771734E+04 0.26727E+00 -0.23039E-02 2487 0.887E-02 0.160E+00
RMM: 6 -0.162720428654E+04 0.73431E-01 -0.85762E-03 2499 0.543E-02 0.632E-01
RMM: 7 -0.162719931396E+04 0.49726E-02 -0.61853E-03 2580 0.417E-02 0.362E-01
RMM: 8 -0.162720809471E+04 -0.87808E-02 -0.35858E-03 2548 0.306E-02 0.510E-01
RMM: 9 -0.162719574866E+04 0.12346E-01 -0.17045E-03 2488 0.241E-02 0.196E-01
RMM: 10 -0.162719577150E+04 -0.22846E-04 -0.10793E-03 2502 0.205E-02 0.174E-01
RMM: 11 -0.162719570560E+04 0.65901E-04 -0.62505E-04 2474 0.163E-02 0.133E-01
RMM: 12 -0.162719546025E+04 0.24535E-03 -0.27394E-04 2411 0.109E-02 0.638E-02
RMM: 13 -0.162719536203E+04 0.98227E-04 -0.94277E-05 2303 0.612E-03 0.438E-02
RMM: 14 -0.162719532533E+04 0.36695E-04 -0.37753E-05 1691 0.365E-03 0.239E-02
RMM: 15 -0.162719531795E+04 0.73821E-05 -0.14959E-05 1390 0.242E-03
2975 T= 1424. E= -.14737340E+04 F= -.16271953E+04 E0= -.16271905E+04 EK= 0.52829E+02 SP= 0.10E+03 SK= 0.17E+00
Information: wavefunction orthogonal band 1209 0.8904
Information: wavefunction orthogonal band 1210 0.8443
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162620513174E+04 0.99019E+00 -0.13025E+00 2421 0.827E-01 0.564E-01
RMM: 2 -0.162627959565E+04 -0.74464E-01 -0.31433E-01 2887 0.315E-01 0.118E+00
RMM: 3 -0.162637237300E+04 -0.92777E-01 -0.53043E-02 2632 0.129E-01 0.220E+00
RMM: 4 -0.162672516055E+04 -0.35279E+00 -0.44993E-02 2596 0.104E-01 0.332E+00
RMM: 5 -0.162627854032E+04 0.44662E+00 -0.22495E-02 2500 0.836E-02 0.129E+00
RMM: 6 -0.162624289895E+04 0.35641E-01 -0.10989E-02 2520 0.597E-02 0.480E-01
RMM: 7 -0.162624007591E+04 0.28230E-02 -0.50409E-03 2571 0.376E-02 0.323E-01
RMM: 8 -0.162624071724E+04 -0.64134E-03 -0.22913E-03 2479 0.278E-02 0.269E-01
RMM: 9 -0.162624282306E+04 -0.21058E-02 -0.19795E-03 2576 0.225E-02 0.315E-01
RMM: 10 -0.162623901413E+04 0.38089E-02 -0.14583E-03 2596 0.201E-02 0.207E-01
RMM: 11 -0.162623819315E+04 0.82098E-03 -0.83331E-04 2525 0.171E-02 0.148E-01
RMM: 12 -0.162623759007E+04 0.60308E-03 -0.30222E-04 2391 0.116E-02 0.589E-02
RMM: 13 -0.162623754598E+04 0.44084E-04 -0.86420E-05 2237 0.619E-03 0.325E-02
RMM: 14 -0.162623753878E+04 0.72026E-05 -0.32236E-05 1651 0.344E-03
2976 T= 1383. E= -.14736885E+04 F= -.16262375E+04 E0= -.16262360E+04 EK= 0.51302E+02 SP= 0.10E+03 SK= 0.13E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162515383807E+04 0.10837E+01 -0.12602E+00 2420 0.807E-01 0.563E-01
RMM: 2 -0.162521352368E+04 -0.59686E-01 -0.31968E-01 2905 0.308E-01 0.107E+00
RMM: 3 -0.162537430433E+04 -0.16078E+00 -0.52172E-02 2622 0.128E-01 0.262E+00
RMM: 4 -0.162534448623E+04 0.29818E-01 -0.27972E-02 2492 0.967E-02 0.252E+00
RMM: 5 -0.162522119202E+04 0.12329E+00 -0.13125E-02 2486 0.680E-02 0.791E-01
RMM: 6 -0.162519678213E+04 0.24410E-01 -0.64341E-03 2524 0.458E-02 0.450E-01
RMM: 7 -0.162518950599E+04 0.72761E-02 -0.29594E-03 2476 0.323E-02 0.346E-01
RMM: 8 -0.162519610879E+04 -0.66028E-02 -0.26249E-03 2581 0.259E-02 0.395E-01
RMM: 9 -0.162518834523E+04 0.77636E-02 -0.17138E-03 2567 0.219E-02 0.227E-01
RMM: 10 -0.162518757180E+04 0.77343E-03 -0.96190E-04 2521 0.188E-02 0.143E-01
RMM: 11 -0.162518742419E+04 0.14761E-03 -0.49426E-04 2477 0.140E-02 0.118E-01
RMM: 12 -0.162518714844E+04 0.27575E-03 -0.18412E-04 2315 0.911E-03 0.545E-02
RMM: 13 -0.162518709986E+04 0.48584E-04 -0.59493E-05 2043 0.495E-03 0.331E-02
RMM: 14 -0.162518708651E+04 0.13348E-04 -0.23388E-05 1559 0.294E-03 0.175E-02
RMM: 15 -0.162518708185E+04 0.46642E-05 -0.91047E-06 1374 0.182E-03
2977 T= 1342. E= -.14736471E+04 F= -.16251871E+04 E0= -.16251870E+04 EK= 0.49794E+02 SP= 0.10E+03 SK= 0.83E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162450835668E+04 0.67873E+00 -0.12045E+00 2421 0.771E-01 0.546E-01
RMM: 2 -0.162458719860E+04 -0.78842E-01 -0.34074E-01 2945 0.300E-01 0.105E+00
RMM: 3 -0.162464422554E+04 -0.57027E-01 -0.48233E-02 2588 0.124E-01 0.177E+00
RMM: 4 -0.162496880820E+04 -0.32458E+00 -0.41067E-02 2556 0.104E-01 0.382E+00
RMM: 5 -0.162461594235E+04 0.35287E+00 -0.21760E-02 2485 0.836E-02 0.142E+00
RMM: 6 -0.162454675942E+04 0.69183E-01 -0.99353E-03 2490 0.602E-02 0.408E-01
RMM: 7 -0.162454703208E+04 -0.27267E-03 -0.49092E-03 2546 0.388E-02 0.357E-01
RMM: 8 -0.162455384035E+04 -0.68083E-02 -0.33591E-03 2565 0.290E-02 0.440E-01
RMM: 9 -0.162454478177E+04 0.90586E-02 -0.20190E-03 2538 0.248E-02 0.234E-01
RMM: 10 -0.162454388067E+04 0.90110E-03 -0.10545E-03 2499 0.195E-02 0.158E-01
RMM: 11 -0.162454348181E+04 0.39885E-03 -0.46551E-04 2442 0.143E-02 0.990E-02
RMM: 12 -0.162454338304E+04 0.98775E-04 -0.18708E-04 2318 0.901E-03 0.670E-02
RMM: 13 -0.162454325650E+04 0.12654E-03 -0.59915E-05 2102 0.530E-03 0.219E-02
RMM: 14 -0.162454325409E+04 0.24106E-05 -0.22593E-05 1538 0.271E-03
2978 T= 1316. E= -.14736201E+04 F= -.16245433E+04 E0= -.16245419E+04 EK= 0.48818E+02 SP= 0.10E+03 SK= 0.37E-01
Information: wavefunction orthogonal band 1201 0.8973
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162454098738E+04 0.22691E-02 -0.11013E+00 2426 0.729E-01 0.506E-01
RMM: 2 -0.162458624109E+04 -0.45254E-01 -0.32538E-01 2955 0.283E-01 0.584E-01
RMM: 3 -0.162481439649E+04 -0.22816E+00 -0.48103E-02 2611 0.120E-01 0.267E+00
RMM: 4 -0.162480445272E+04 0.99438E-02 -0.32417E-02 2501 0.979E-02 0.268E+00
RMM: 5 -0.162467199866E+04 0.13245E+00 -0.18857E-02 2508 0.760E-02 0.157E+00
RMM: 6 -0.162457667933E+04 0.95319E-01 -0.93854E-03 2493 0.568E-02 0.409E-01
RMM: 7 -0.162457857779E+04 -0.18985E-02 -0.48585E-03 2562 0.378E-02 0.357E-01
RMM: 8 -0.162458277988E+04 -0.42021E-02 -0.29946E-03 2550 0.279E-02 0.445E-01
RMM: 9 -0.162457506602E+04 0.77139E-02 -0.16658E-03 2517 0.227E-02 0.200E-01
RMM: 10 -0.162457430201E+04 0.76401E-03 -0.89526E-04 2484 0.187E-02 0.150E-01
RMM: 11 -0.162457415298E+04 0.14903E-03 -0.48942E-04 2463 0.143E-02 0.117E-01
RMM: 12 -0.162457392581E+04 0.22717E-03 -0.18183E-04 2316 0.940E-03 0.475E-02
RMM: 13 -0.162457390098E+04 0.24834E-04 -0.55865E-05 1942 0.481E-03 0.259E-02
RMM: 14 -0.162457389442E+04 0.65571E-05 -0.20233E-05 1514 0.277E-03
2979 T= 1311. E= -.14736257E+04 F= -.16245739E+04 E0= -.16245686E+04 EK= 0.48637E+02 SP= 0.10E+03 SK= 0.81E-02
Information: wavefunction orthogonal band 1205 0.8727
Information: wavefunction orthogonal band 1206 0.8827
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162516351222E+04 -0.58961E+00 -0.10458E+00 2426 0.703E-01 0.504E-01
RMM: 2 -0.162527088186E+04 -0.10737E+00 -0.32377E-01 2944 0.275E-01 0.169E+00
RMM: 3 -0.162523835243E+04 0.32529E-01 -0.40437E-02 2620 0.114E-01 0.134E+00
RMM: 4 -0.162549372465E+04 -0.25537E+00 -0.33552E-02 2507 0.974E-02 0.307E+00
RMM: 5 -0.162521968325E+04 0.27404E+00 -0.15802E-02 2487 0.728E-02 0.677E-01
RMM: 6 -0.162520524238E+04 0.14441E-01 -0.66293E-03 2504 0.477E-02 0.481E-01
RMM: 7 -0.162519796545E+04 0.72769E-02 -0.32631E-03 2495 0.325E-02 0.287E-01
RMM: 8 -0.162519928002E+04 -0.13146E-02 -0.16472E-03 2494 0.239E-02 0.287E-01
RMM: 9 -0.162519934784E+04 -0.67824E-04 -0.14246E-03 2584 0.190E-02 0.243E-01
RMM: 10 -0.162519673754E+04 0.26103E-02 -0.10261E-03 2578 0.174E-02 0.174E-01
RMM: 11 -0.162519621146E+04 0.52608E-03 -0.45390E-04 2469 0.133E-02 0.102E-01
RMM: 12 -0.162519603407E+04 0.17740E-03 -0.16199E-04 2313 0.851E-03 0.492E-02
RMM: 13 -0.162519598052E+04 0.53544E-04 -0.49301E-05 1847 0.452E-03 0.258E-02
RMM: 14 -0.162519597211E+04 0.84151E-05 -0.16583E-05 1451 0.255E-03
2980 T= 1326. E= -.14736536E+04 F= -.16251960E+04 E0= -.16251866E+04 EK= 0.49176E+02 SP= 0.10E+03 SK= 0.11E-03
Information: wavefunction orthogonal band 1208 0.8742
Information: wavefunction orthogonal band 1209 0.8941
Information: wavefunction orthogonal band 1210 0.8639
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162596947246E+04 -0.77349E+00 -0.10030E+00 2420 0.703E-01 0.541E-01
RMM: 2 -0.162626155442E+04 -0.29208E+00 -0.31388E-01 2929 0.276E-01 0.289E+00
RMM: 3 -0.162603608894E+04 0.22547E+00 -0.48306E-02 2572 0.124E-01 0.125E+00
RMM: 4 -0.162640117733E+04 -0.36509E+00 -0.48089E-02 2616 0.100E-01 0.282E+00
RMM: 5 -0.162610348619E+04 0.29769E+00 -0.34322E-02 2566 0.938E-02 0.191E+00
RMM: 6 -0.162600403715E+04 0.99449E-01 -0.13824E-02 2497 0.694E-02 0.437E-01
RMM: 7 -0.162600156112E+04 0.24760E-02 -0.54786E-03 2578 0.384E-02 0.279E-01
RMM: 8 -0.162601229622E+04 -0.10735E-01 -0.35813E-03 2551 0.293E-02 0.506E-01
RMM: 9 -0.162600019149E+04 0.12105E-01 -0.18830E-03 2508 0.249E-02 0.183E-01
RMM: 10 -0.162599989082E+04 0.30068E-03 -0.85116E-04 2468 0.183E-02 0.134E-01
RMM: 11 -0.162599977859E+04 0.11222E-03 -0.44007E-04 2469 0.133E-02 0.897E-02
RMM: 12 -0.162599958879E+04 0.18980E-03 -0.16411E-04 2345 0.829E-03 0.590E-02
RMM: 13 -0.162599950268E+04 0.86109E-04 -0.69063E-05 2141 0.508E-03 0.304E-02
RMM: 14 -0.162599947909E+04 0.23593E-04 -0.24183E-05 1574 0.308E-03 0.188E-02
RMM: 15 -0.162599947703E+04 0.20617E-05 -0.10775E-05 1378 0.205E-03
2981 T= 1348. E= -.14736974E+04 F= -.16259995E+04 E0= -.16259882E+04 EK= 0.50023E+02 SP= 0.10E+03 SK= 0.10E-01
Information: wavefunction orthogonal band 1204 0.8876
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162645576503E+04 -0.45629E+00 -0.10411E+00 2420 0.738E-01 0.583E-01
RMM: 2 -0.162661184907E+04 -0.15608E+00 -0.28396E-01 2899 0.279E-01 0.198E+00
RMM: 3 -0.162655007369E+04 0.61775E-01 -0.45836E-02 2609 0.120E-01 0.169E+00
RMM: 4 -0.162711218253E+04 -0.56211E+00 -0.55708E-02 2584 0.110E-01 0.384E+00
RMM: 5 -0.162655943552E+04 0.55275E+00 -0.34966E-02 2560 0.989E-02 0.150E+00
RMM: 6 -0.162648518518E+04 0.74250E-01 -0.11749E-02 2477 0.653E-02 0.328E-01
RMM: 7 -0.162649054514E+04 -0.53600E-02 -0.63768E-03 2615 0.384E-02 0.402E-01
RMM: 8 -0.162649202037E+04 -0.14752E-02 -0.34345E-03 2525 0.301E-02 0.425E-01
RMM: 9 -0.162648509559E+04 0.69248E-02 -0.17785E-03 2504 0.236E-02 0.225E-01
RMM: 10 -0.162648424709E+04 0.84850E-03 -0.98865E-04 2475 0.196E-02 0.177E-01
RMM: 11 -0.162648389287E+04 0.35421E-03 -0.46722E-04 2428 0.148E-02 0.729E-02
RMM: 12 -0.162648385717E+04 0.35705E-04 -0.16138E-04 2347 0.857E-03 0.581E-02
RMM: 13 -0.162648378667E+04 0.70501E-04 -0.71405E-05 2166 0.498E-03 0.334E-02
RMM: 14 -0.162648376012E+04 0.26543E-04 -0.27175E-05 1607 0.314E-03 0.197E-02
RMM: 15 -0.162648375416E+04 0.59621E-05 -0.12004E-05 1380 0.216E-03
2982 T= 1367. E= -.14737197E+04 F= -.16264838E+04 E0= -.16264728E+04 EK= 0.50699E+02 SP= 0.10E+03 SK= 0.32E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162638850012E+04 0.95260E-01 -0.11518E+00 2421 0.780E-01 0.635E-01
RMM: 2 -0.162642318503E+04 -0.34685E-01 -0.28609E-01 2888 0.292E-01 0.631E-01
RMM: 3 -0.162719168863E+04 -0.76850E+00 -0.74980E-02 2563 0.147E-01 0.526E+00
RMM: 4 -0.162659362750E+04 0.59806E+00 -0.41216E-02 2460 0.118E-01 0.275E+00
RMM: 5 -0.162646186288E+04 0.13176E+00 -0.16535E-02 2504 0.791E-02 0.866E-01
RMM: 6 -0.162642802237E+04 0.33841E-01 -0.82453E-03 2560 0.491E-02 0.473E-01
RMM: 7 -0.162642093040E+04 0.70920E-02 -0.44070E-03 2488 0.386E-02 0.429E-01
RMM: 8 -0.162641851939E+04 0.24110E-02 -0.16319E-03 2430 0.265E-02 0.196E-01
RMM: 9 -0.162642704846E+04 -0.85291E-02 -0.22813E-03 2632 0.230E-02 0.388E-01
RMM: 10 -0.162641875152E+04 0.82969E-02 -0.15842E-03 2603 0.204E-02 0.182E-01
RMM: 11 -0.162641837331E+04 0.37822E-03 -0.67273E-04 2492 0.162E-02 0.127E-01
RMM: 12 -0.162641802636E+04 0.34695E-03 -0.25658E-04 2362 0.103E-02 0.708E-02
RMM: 13 -0.162641795176E+04 0.74600E-04 -0.73981E-05 2211 0.585E-03 0.313E-02
RMM: 14 -0.162641793437E+04 0.17387E-04 -0.26662E-05 1587 0.300E-03 0.183E-02
RMM: 15 -0.162641793548E+04 -0.11120E-05 -0.99639E-06 1375 0.196E-03
2983 T= 1374. E= -.14737064E+04 F= -.16264179E+04 E0= -.16264072E+04 EK= 0.50974E+02 SP= 0.10E+03 SK= 0.63E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162594236852E+04 0.47557E+00 -0.12587E+00 2423 0.801E-01 0.565E-01
RMM: 2 -0.162612316513E+04 -0.18080E+00 -0.32706E-01 2892 0.306E-01 0.221E+00
RMM: 3 -0.162602826234E+04 0.94903E-01 -0.52707E-02 2640 0.129E-01 0.156E+00
RMM: 4 -0.162650211980E+04 -0.47386E+00 -0.48311E-02 2553 0.108E-01 0.330E+00
RMM: 5 -0.162602731938E+04 0.47480E+00 -0.28867E-02 2529 0.925E-02 0.138E+00
RMM: 6 -0.162597791789E+04 0.49401E-01 -0.10123E-02 2486 0.606E-02 0.324E-01
RMM: 7 -0.162597846945E+04 -0.55156E-03 -0.42278E-03 2537 0.371E-02 0.387E-01
RMM: 8 -0.162597947417E+04 -0.10047E-02 -0.25111E-03 2521 0.286E-02 0.308E-01
RMM: 9 -0.162598204347E+04 -0.25693E-02 -0.23098E-03 2619 0.234E-02 0.353E-01
RMM: 10 -0.162597681073E+04 0.52327E-02 -0.14931E-03 2575 0.214E-02 0.158E-01
RMM: 11 -0.162597622001E+04 0.59072E-03 -0.47436E-04 2431 0.144E-02 0.768E-02
RMM: 12 -0.162597619222E+04 0.27791E-04 -0.19763E-04 2394 0.820E-03 0.606E-02
RMM: 13 -0.162597603056E+04 0.16166E-03 -0.61284E-05 2053 0.493E-03 0.272E-02
RMM: 14 -0.162597601650E+04 0.14061E-04 -0.25852E-05 1588 0.297E-03 0.181E-02
RMM: 15 -0.162597601443E+04 0.20713E-05 -0.95854E-06 1373 0.196E-03
2984 T= 1375. E= -.14736692E+04 F= -.16259760E+04 E0= -.16259641E+04 EK= 0.51003E+02 SP= 0.10E+03 SK= 0.10E+00
Information: wavefunction orthogonal band 1205 0.8883
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162561596050E+04 0.36006E+00 -0.12707E+00 2422 0.793E-01 0.557E-01
RMM: 2 -0.162571339792E+04 -0.97437E-01 -0.34977E-01 2920 0.307E-01 0.121E+00
RMM: 3 -0.162580337037E+04 -0.89972E-01 -0.53088E-02 2677 0.127E-01 0.251E+00
RMM: 4 -0.162583485493E+04 -0.31485E-01 -0.39339E-02 2558 0.102E-01 0.185E+00
RMM: 5 -0.162586330498E+04 -0.28450E-01 -0.31579E-02 2570 0.892E-02 0.271E+00
RMM: 6 -0.162565787939E+04 0.20543E+00 -0.15681E-02 2518 0.724E-02 0.480E-01
RMM: 7 -0.162565303859E+04 0.48408E-02 -0.63035E-03 2539 0.443E-02 0.262E-01
RMM: 8 -0.162565420556E+04 -0.11670E-02 -0.19559E-03 2447 0.273E-02 0.279E-01
RMM: 9 -0.162565659199E+04 -0.23864E-02 -0.19949E-03 2590 0.227E-02 0.322E-01
RMM: 10 -0.162565313178E+04 0.34602E-02 -0.14642E-03 2584 0.211E-02 0.234E-01
RMM: 11 -0.162565194045E+04 0.11913E-02 -0.56912E-04 2455 0.158E-02 0.103E-01
RMM: 12 -0.162565182158E+04 0.11886E-03 -0.21246E-04 2332 0.972E-03 0.601E-02
RMM: 13 -0.162565177697E+04 0.44610E-04 -0.65351E-05 2123 0.537E-03 0.363E-02
RMM: 14 -0.162565176710E+04 0.98719E-05 -0.26868E-05 1606 0.317E-03
2985 T= 1381. E= -.14736438E+04 F= -.16256518E+04 E0= -.16256399E+04 EK= 0.51244E+02 SP= 0.10E+03 SK= 0.15E+00
Information: wavefunction orthogonal band 1199 0.8920
Information: wavefunction orthogonal band 1200 0.8973
Information: wavefunction orthogonal band 1209 0.8876
Information: wavefunction orthogonal band 1210 0.8854
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162578794702E+04 -0.13617E+00 -0.11232E+00 2420 0.752E-01 0.532E-01
RMM: 2 -0.162585342850E+04 -0.65481E-01 -0.31242E-01 2925 0.288E-01 0.125E+00
RMM: 3 -0.162593995114E+04 -0.86523E-01 -0.44114E-02 2636 0.118E-01 0.218E+00
RMM: 4 -0.162582732071E+04 0.11263E+00 -0.14937E-02 2524 0.744E-02 0.590E-01
RMM: 5 -0.162587408549E+04 -0.46765E-01 -0.80685E-03 2551 0.496E-02 0.119E+00
RMM: 6 -0.162582604284E+04 0.48043E-01 -0.50475E-03 2507 0.381E-02 0.428E-01
RMM: 7 -0.162583169614E+04 -0.56533E-02 -0.38013E-03 2556 0.324E-02 0.489E-01
RMM: 8 -0.162582043468E+04 0.11261E-01 -0.20545E-03 2520 0.263E-02 0.220E-01
RMM: 9 -0.162582322135E+04 -0.27867E-02 -0.16393E-03 2579 0.221E-02 0.318E-01
RMM: 10 -0.162582046661E+04 0.27547E-02 -0.10973E-03 2569 0.174E-02 0.173E-01
RMM: 11 -0.162581963781E+04 0.82881E-03 -0.54194E-04 2489 0.138E-02 0.121E-01
RMM: 12 -0.162581927350E+04 0.36431E-03 -0.17182E-04 2319 0.872E-03 0.460E-02
RMM: 13 -0.162581924423E+04 0.29267E-04 -0.50050E-05 1870 0.465E-03 0.249E-02
RMM: 14 -0.162581923652E+04 0.77034E-05 -0.16322E-05 1460 0.251E-03
2986 T= 1403. E= -.14736392E+04 F= -.16258192E+04 E0= -.16258116E+04 EK= 0.52064E+02 SP= 0.10E+03 SK= 0.20E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162642003520E+04 -0.60079E+00 -0.10954E+00 2423 0.732E-01 0.526E-01
RMM: 2 -0.162659180558E+04 -0.17177E+00 -0.32956E-01 2927 0.286E-01 0.230E+00
RMM: 3 -0.162648088622E+04 0.11092E+00 -0.44771E-02 2602 0.120E-01 0.117E+00
RMM: 4 -0.162653195453E+04 -0.51068E-01 -0.28276E-02 2595 0.883E-02 0.128E+00
RMM: 5 -0.162652052308E+04 0.11431E-01 -0.11768E-02 2481 0.598E-02 0.136E+00
RMM: 6 -0.162645489092E+04 0.65632E-01 -0.54421E-03 2495 0.413E-02 0.414E-01
RMM: 7 -0.162645382204E+04 0.10689E-02 -0.34449E-03 2543 0.332E-02 0.269E-01
RMM: 8 -0.162645619671E+04 -0.23747E-02 -0.21197E-03 2534 0.255E-02 0.274E-01
RMM: 9 -0.162645739694E+04 -0.12002E-02 -0.19354E-03 2633 0.214E-02 0.307E-01
RMM: 10 -0.162645302416E+04 0.43728E-02 -0.10568E-03 2543 0.183E-02 0.162E-01
RMM: 11 -0.162645253098E+04 0.49317E-03 -0.41225E-04 2455 0.130E-02 0.883E-02
RMM: 12 -0.162645239604E+04 0.13494E-03 -0.13740E-04 2290 0.779E-03 0.411E-02
RMM: 13 -0.162645237797E+04 0.18075E-04 -0.44322E-05 1755 0.407E-03 0.203E-02
RMM: 14 -0.162645237533E+04 0.26331E-05 -0.15618E-05 1432 0.242E-03
2987 T= 1440. E= -.14736690E+04 F= -.16264524E+04 E0= -.16264527E+04 EK= 0.53411E+02 SP= 0.99E+02 SK= 0.24E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162709206854E+04 -0.63969E+00 -0.11636E+00 2423 0.749E-01 0.533E-01
RMM: 2 -0.162722433692E+04 -0.13227E+00 -0.35041E-01 2948 0.294E-01 0.170E+00
RMM: 3 -0.162719046876E+04 0.33868E-01 -0.47112E-02 2606 0.123E-01 0.167E+00
RMM: 4 -0.162747426084E+04 -0.28379E+00 -0.42215E-02 2551 0.103E-01 0.322E+00
RMM: 5 -0.162721834079E+04 0.25592E+00 -0.28402E-02 2546 0.883E-02 0.123E+00
RMM: 6 -0.162713088932E+04 0.87451E-01 -0.98239E-03 2474 0.597E-02 0.399E-01
RMM: 7 -0.162713100389E+04 -0.11457E-03 -0.49454E-03 2559 0.376E-02 0.364E-01
RMM: 8 -0.162713728981E+04 -0.62859E-02 -0.35327E-03 2571 0.296E-02 0.493E-01
RMM: 9 -0.162712830767E+04 0.89821E-02 -0.20857E-03 2533 0.256E-02 0.234E-01
RMM: 10 -0.162712739501E+04 0.91266E-03 -0.91567E-04 2463 0.196E-02 0.135E-01
RMM: 11 -0.162712738814E+04 0.68759E-05 -0.45126E-04 2457 0.138E-02 0.126E-01
RMM: 12 -0.162712719455E+04 0.19359E-03 -0.17879E-04 2324 0.914E-03 0.609E-02
RMM: 13 -0.162712715020E+04 0.44347E-04 -0.63041E-05 2100 0.524E-03 0.241E-02
RMM: 14 -0.162712714647E+04 0.37315E-05 -0.23940E-05 1571 0.289E-03
2988 T= 1479. E= -.14737047E+04 F= -.16271271E+04 E0= -.16271369E+04 EK= 0.54868E+02 SP= 0.98E+02 SK= 0.26E+00
Information: wavefunction orthogonal band 1209 0.8763
Information: wavefunction orthogonal band 1210 0.8857
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162733992591E+04 -0.21278E+00 -0.12540E+00 2422 0.778E-01 0.570E-01
RMM: 2 -0.162742915543E+04 -0.89230E-01 -0.36606E-01 2934 0.305E-01 0.138E+00
RMM: 3 -0.162747931404E+04 -0.50159E-01 -0.50757E-02 2627 0.126E-01 0.204E+00
RMM: 4 -0.162781259230E+04 -0.33328E+00 -0.41304E-02 2532 0.104E-01 0.337E+00
RMM: 5 -0.162740222815E+04 0.41036E+00 -0.22304E-02 2504 0.844E-02 0.801E-01
RMM: 6 -0.162738319337E+04 0.19035E-01 -0.82133E-03 2523 0.529E-02 0.435E-01
RMM: 7 -0.162737983292E+04 0.33605E-02 -0.32735E-03 2468 0.345E-02 0.379E-01
RMM: 8 -0.162738422422E+04 -0.43913E-02 -0.28610E-03 2561 0.284E-02 0.381E-01
RMM: 9 -0.162738002564E+04 0.41986E-02 -0.19999E-03 2579 0.236E-02 0.269E-01
RMM: 10 -0.162737776981E+04 0.22558E-02 -0.10797E-03 2509 0.197E-02 0.164E-01
RMM: 11 -0.162737746219E+04 0.30762E-03 -0.45468E-04 2422 0.145E-02 0.924E-02
RMM: 12 -0.162737738423E+04 0.77961E-04 -0.16303E-04 2302 0.870E-03 0.527E-02
RMM: 13 -0.162737735036E+04 0.33861E-04 -0.56976E-05 1972 0.468E-03 0.326E-02
RMM: 14 -0.162737733166E+04 0.18701E-04 -0.20735E-05 1530 0.282E-03 0.148E-02
RMM: 15 -0.162737732996E+04 0.17062E-05 -0.78164E-06 1365 0.172E-03
2989 T= 1509. E= -.14737154E+04 F= -.16273773E+04 E0= -.16273958E+04 EK= 0.55963E+02 SP= 0.97E+02 SK= 0.27E+00
Information: wavefunction orthogonal band 1206 0.8675
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162700587220E+04 0.37146E+00 -0.13398E+00 2422 0.804E-01 0.575E-01
RMM: 2 -0.162711200875E+04 -0.10614E+00 -0.37290E-01 2937 0.316E-01 0.162E+00
RMM: 3 -0.162712789321E+04 -0.15884E-01 -0.54019E-02 2645 0.130E-01 0.189E+00
RMM: 4 -0.162742971698E+04 -0.30182E+00 -0.40269E-02 2507 0.107E-01 0.322E+00
RMM: 5 -0.162705739136E+04 0.37233E+00 -0.18351E-02 2477 0.798E-02 0.545E-01
RMM: 6 -0.162705154676E+04 0.58446E-02 -0.66557E-03 2546 0.474E-02 0.377E-01
RMM: 7 -0.162704638810E+04 0.51587E-02 -0.33587E-03 2524 0.324E-02 0.336E-01
RMM: 8 -0.162704496833E+04 0.14198E-02 -0.15619E-03 2466 0.251E-02 0.223E-01
RMM: 9 -0.162704746883E+04 -0.25005E-02 -0.14353E-03 2564 0.213E-02 0.263E-01
RMM: 10 -0.162704602142E+04 0.14474E-02 -0.11610E-03 2623 0.169E-02 0.236E-01
RMM: 11 -0.162704438583E+04 0.16356E-02 -0.44281E-04 2467 0.134E-02 0.716E-02
RMM: 12 -0.162704433669E+04 0.49140E-04 -0.15540E-04 2331 0.771E-03 0.518E-02
RMM: 13 -0.162704426955E+04 0.67136E-04 -0.51281E-05 1884 0.432E-03 0.292E-02
RMM: 14 -0.162704425364E+04 0.15915E-04 -0.19512E-05 1497 0.261E-03 0.169E-02
RMM: 15 -0.162704425035E+04 0.32946E-05 -0.82268E-06 1373 0.176E-03
2990 T= 1523. E= -.14737049E+04 F= -.16270443E+04 E0= -.16270682E+04 EK= 0.56501E+02 SP= 0.97E+02 SK= 0.26E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162626380403E+04 0.78045E+00 -0.13639E+00 2421 0.812E-01 0.576E-01
RMM: 2 -0.162638913703E+04 -0.12533E+00 -0.38674E-01 2943 0.320E-01 0.172E+00
RMM: 3 -0.162638061172E+04 0.85253E-02 -0.56459E-02 2647 0.132E-01 0.189E+00
RMM: 4 -0.162671783802E+04 -0.33723E+00 -0.46087E-02 2543 0.110E-01 0.303E+00
RMM: 5 -0.162636338323E+04 0.35445E+00 -0.25566E-02 2512 0.874E-02 0.112E+00
RMM: 6 -0.162630622040E+04 0.57163E-01 -0.93225E-03 2492 0.573E-02 0.350E-01
RMM: 7 -0.162630762563E+04 -0.14052E-02 -0.39348E-03 2541 0.362E-02 0.375E-01
RMM: 8 -0.162631254560E+04 -0.49200E-02 -0.35504E-03 2590 0.293E-02 0.496E-01
RMM: 9 -0.162630420468E+04 0.83409E-02 -0.17276E-03 2517 0.241E-02 0.205E-01
RMM: 10 -0.162630405143E+04 0.15325E-03 -0.96313E-04 2497 0.192E-02 0.170E-01
RMM: 11 -0.162630375020E+04 0.30123E-03 -0.41713E-04 2424 0.137E-02 0.832E-02
RMM: 12 -0.162630367029E+04 0.79914E-04 -0.16400E-04 2327 0.819E-03 0.453E-02
RMM: 13 -0.162630360886E+04 0.61424E-04 -0.57389E-05 1990 0.456E-03 0.318E-02
RMM: 14 -0.162630358750E+04 0.21366E-04 -0.21591E-05 1542 0.278E-03 0.152E-02
RMM: 15 -0.162630358518E+04 0.23223E-05 -0.85366E-06 1372 0.181E-03
2991 T= 1526. E= -.14736803E+04 F= -.16263036E+04 E0= -.16263274E+04 EK= 0.56630E+02 SP= 0.96E+02 SK= 0.24E+00
Information: wavefunction orthogonal band 1210 0.8763
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162547377604E+04 0.82981E+00 -0.13275E+00 2420 0.798E-01 0.539E-01
RMM: 2 -0.162551857577E+04 -0.44800E-01 -0.39163E-01 2956 0.314E-01 0.696E-01
RMM: 3 -0.162589436609E+04 -0.37579E+00 -0.65068E-02 2590 0.143E-01 0.407E+00
RMM: 4 -0.162563720712E+04 0.25716E+00 -0.37935E-02 2586 0.101E-01 0.136E+00
RMM: 5 -0.162562623008E+04 0.10977E-01 -0.17040E-02 2504 0.742E-02 0.174E+00
RMM: 6 -0.162552286516E+04 0.10336E+00 -0.90645E-03 2511 0.528E-02 0.535E-01
RMM: 7 -0.162551544705E+04 0.74181E-02 -0.41565E-03 2521 0.384E-02 0.323E-01
RMM: 8 -0.162551489456E+04 0.55249E-03 -0.17031E-03 2509 0.247E-02 0.232E-01
RMM: 9 -0.162551783746E+04 -0.29429E-02 -0.14426E-03 2568 0.200E-02 0.329E-01
RMM: 10 -0.162551507251E+04 0.27650E-02 -0.12460E-03 2626 0.186E-02 0.177E-01
RMM: 11 -0.162551450425E+04 0.56826E-03 -0.81081E-04 2584 0.158E-02 0.139E-01
RMM: 12 -0.162551400882E+04 0.49544E-03 -0.28524E-04 2407 0.108E-02 0.606E-02
RMM: 13 -0.162551392981E+04 0.79006E-04 -0.79390E-05 2218 0.603E-03 0.364E-02
RMM: 14 -0.162551391187E+04 0.17943E-04 -0.28077E-05 1605 0.314E-03 0.218E-02
RMM: 15 -0.162551390938E+04 0.24901E-05 -0.97440E-06 1376 0.196E-03
2992 T= 1528. E= -.14736577E+04 F= -.16255139E+04 E0= -.16255316E+04 EK= 0.56683E+02 SP= 0.95E+02 SK= 0.23E+00
Information: wavefunction orthogonal band 1207 0.8895
Information: wavefunction orthogonal band 1208 0.8779
Information: wavefunction orthogonal band 1209 0.8755
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162494177635E+04 0.57214E+00 -0.12528E+00 2422 0.777E-01 0.544E-01
RMM: 2 -0.162502502060E+04 -0.83244E-01 -0.37805E-01 2941 0.304E-01 0.139E+00
RMM: 3 -0.162508756208E+04 -0.62541E-01 -0.50939E-02 2640 0.127E-01 0.222E+00
RMM: 4 -0.162514184240E+04 -0.54280E-01 -0.32125E-02 2510 0.998E-02 0.247E+00
RMM: 5 -0.162505289206E+04 0.88950E-01 -0.16503E-02 2500 0.721E-02 0.108E+00
RMM: 6 -0.162498768341E+04 0.65209E-01 -0.75004E-03 2524 0.493E-02 0.473E-01
RMM: 7 -0.162498134856E+04 0.63349E-02 -0.32140E-03 2473 0.346E-02 0.341E-01
RMM: 8 -0.162498353124E+04 -0.21827E-02 -0.20281E-03 2513 0.266E-02 0.279E-01
RMM: 9 -0.162498563655E+04 -0.21053E-02 -0.21198E-03 2636 0.224E-02 0.324E-01
RMM: 10 -0.162498074283E+04 0.48937E-02 -0.15729E-03 2615 0.211E-02 0.157E-01
RMM: 11 -0.162498030667E+04 0.43617E-03 -0.61495E-04 2477 0.152E-02 0.121E-01
RMM: 12 -0.162497999243E+04 0.31424E-03 -0.20775E-04 2318 0.944E-03 0.657E-02
RMM: 13 -0.162497990134E+04 0.91085E-04 -0.61567E-05 2066 0.530E-03 0.290E-02
RMM: 14 -0.162497990188E+04 -0.54081E-06 -0.20829E-05 1532 0.277E-03
2993 T= 1535. E= -.14736480E+04 F= -.16249799E+04 E0= -.16249868E+04 EK= 0.56956E+02 SP= 0.94E+02 SK= 0.21E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162478424342E+04 0.19566E+00 -0.12198E+00 2424 0.767E-01 0.550E-01
RMM: 2 -0.162500824880E+04 -0.22401E+00 -0.37979E-01 2920 0.301E-01 0.283E+00
RMM: 3 -0.162484707820E+04 0.16117E+00 -0.53562E-02 2602 0.131E-01 0.116E+00
RMM: 4 -0.162514735555E+04 -0.30028E+00 -0.36420E-02 2584 0.970E-02 0.277E+00
RMM: 5 -0.162483353178E+04 0.31382E+00 -0.16871E-02 2482 0.723E-02 0.650E-01
RMM: 6 -0.162482724228E+04 0.62895E-02 -0.79399E-03 2545 0.511E-02 0.483E-01
RMM: 7 -0.162482793523E+04 -0.69294E-03 -0.37886E-03 2522 0.331E-02 0.446E-01
RMM: 8 -0.162482321753E+04 0.47177E-02 -0.22899E-03 2509 0.282E-02 0.233E-01
RMM: 9 -0.162482822291E+04 -0.50054E-02 -0.17964E-03 2586 0.223E-02 0.307E-01
RMM: 10 -0.162482276285E+04 0.54601E-02 -0.13098E-03 2593 0.184E-02 0.154E-01
RMM: 11 -0.162482196657E+04 0.79628E-03 -0.43046E-04 2433 0.133E-02 0.957E-02
RMM: 12 -0.162482183240E+04 0.13417E-03 -0.14457E-04 2321 0.768E-03 0.628E-02
RMM: 13 -0.162482175780E+04 0.74597E-04 -0.52115E-05 1922 0.453E-03 0.287E-02
RMM: 14 -0.162482174654E+04 0.11258E-04 -0.19081E-05 1483 0.273E-03 0.167E-02
RMM: 15 -0.162482174462E+04 0.19202E-05 -0.81980E-06 1366 0.174E-03
2994 T= 1552. E= -.14736553E+04 F= -.16248217E+04 E0= -.16248171E+04 EK= 0.57561E+02 SP= 0.93E+02 SK= 0.19E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162491170241E+04 -0.89956E-01 -0.12412E+00 2422 0.778E-01 0.539E-01
RMM: 2 -0.162496733481E+04 -0.55632E-01 -0.37046E-01 2940 0.301E-01 0.722E-01
RMM: 3 -0.162519947405E+04 -0.23214E+00 -0.56574E-02 2591 0.132E-01 0.294E+00
RMM: 4 -0.162517914345E+04 0.20331E-01 -0.38344E-02 2527 0.106E-01 0.324E+00
RMM: 5 -0.162508688491E+04 0.92259E-01 -0.22224E-02 2513 0.824E-02 0.160E+00
RMM: 6 -0.162495476418E+04 0.13212E+00 -0.10363E-02 2515 0.590E-02 0.426E-01
RMM: 7 -0.162495181920E+04 0.29450E-02 -0.44075E-03 2508 0.394E-02 0.373E-01
RMM: 8 -0.162495714836E+04 -0.53292E-02 -0.28492E-03 2527 0.290E-02 0.459E-01
RMM: 9 -0.162495070691E+04 0.64414E-02 -0.17750E-03 2528 0.229E-02 0.221E-01
RMM: 10 -0.162495024238E+04 0.46453E-03 -0.11230E-03 2515 0.199E-02 0.164E-01
RMM: 11 -0.162494983444E+04 0.40794E-03 -0.63738E-04 2492 0.158E-02 0.129E-01
RMM: 12 -0.162494954026E+04 0.29418E-03 -0.24081E-04 2325 0.103E-02 0.773E-02
RMM: 13 -0.162494947879E+04 0.61463E-04 -0.79578E-05 2200 0.589E-03 0.344E-02
RMM: 14 -0.162494946594E+04 0.12853E-04 -0.30864E-05 1632 0.325E-03 0.180E-02
RMM: 15 -0.162494946539E+04 0.54858E-06 -0.10977E-05 1376 0.203E-03
2995 T= 1574. E= -.14736715E+04 F= -.16249495E+04 E0= -.16249369E+04 EK= 0.58403E+02 SP= 0.93E+02 SK= 0.16E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162513643362E+04 -0.18697E+00 -0.13467E+00 2421 0.815E-01 0.595E-01
RMM: 2 -0.162520201251E+04 -0.65579E-01 -0.39205E-01 2937 0.313E-01 0.910E-01
RMM: 3 -0.162545237608E+04 -0.25036E+00 -0.60625E-02 2615 0.136E-01 0.335E+00
RMM: 4 -0.162548039245E+04 -0.28016E-01 -0.44451E-02 2549 0.110E-01 0.255E+00
RMM: 5 -0.162530246087E+04 0.17793E+00 -0.25223E-02 2516 0.866E-02 0.208E+00
RMM: 6 -0.162517945593E+04 0.12300E+00 -0.14086E-02 2514 0.689E-02 0.487E-01
RMM: 7 -0.162517915818E+04 0.29776E-03 -0.67555E-03 2587 0.431E-02 0.341E-01
RMM: 8 -0.162518429867E+04 -0.51405E-02 -0.26132E-03 2474 0.295E-02 0.404E-01
RMM: 9 -0.162517851308E+04 0.57856E-02 -0.15170E-03 2488 0.215E-02 0.241E-01
RMM: 10 -0.162517693218E+04 0.15809E-02 -0.11988E-03 2524 0.206E-02 0.194E-01
RMM: 11 -0.162517641499E+04 0.51718E-03 -0.67358E-04 2485 0.168E-02 0.118E-01
RMM: 12 -0.162517624581E+04 0.16918E-03 -0.27893E-04 2402 0.108E-02 0.810E-02
RMM: 13 -0.162517609566E+04 0.15016E-03 -0.93309E-05 2257 0.626E-03 0.351E-02
RMM: 14 -0.162517608346E+04 0.12197E-04 -0.35028E-05 1664 0.367E-03 0.242E-02
RMM: 15 -0.162517607900E+04 0.44592E-05 -0.14706E-05 1403 0.238E-03
2996 T= 1598. E= -.14736830E+04 F= -.16251761E+04 E0= -.16251605E+04 EK= 0.59287E+02 SP= 0.92E+02 SK= 0.13E+00
Information: wavefunction orthogonal band 1210 0.8747
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162535387785E+04 -0.17779E+00 -0.13973E+00 2423 0.833E-01 0.610E-01
RMM: 2 -0.162542974328E+04 -0.75865E-01 -0.39725E-01 2933 0.318E-01 0.130E+00
RMM: 3 -0.162558912598E+04 -0.15938E+00 -0.60343E-02 2629 0.136E-01 0.295E+00
RMM: 4 -0.162552565743E+04 0.63469E-01 -0.35763E-02 2563 0.101E-01 0.149E+00
RMM: 5 -0.162552372195E+04 0.19355E-02 -0.19339E-02 2514 0.735E-02 0.205E+00
RMM: 6 -0.162540285109E+04 0.12087E+00 -0.12893E-02 2537 0.635E-02 0.723E-01
RMM: 7 -0.162539528809E+04 0.75630E-02 -0.45301E-03 2485 0.417E-02 0.281E-01
RMM: 8 -0.162540097558E+04 -0.56875E-02 -0.29916E-03 2582 0.283E-02 0.352E-01
RMM: 9 -0.162539820118E+04 0.27744E-02 -0.20507E-03 2575 0.225E-02 0.272E-01
RMM: 10 -0.162539496991E+04 0.32313E-02 -0.13155E-03 2558 0.211E-02 0.181E-01
RMM: 11 -0.162539460466E+04 0.36525E-03 -0.64743E-04 2477 0.168E-02 0.105E-01
RMM: 12 -0.162539446335E+04 0.14131E-03 -0.22605E-04 2364 0.102E-02 0.635E-02
RMM: 13 -0.162539442711E+04 0.36239E-04 -0.72643E-05 2208 0.566E-03 0.428E-02
RMM: 14 -0.162539440181E+04 0.25297E-04 -0.27099E-05 1618 0.338E-03 0.202E-02
RMM: 15 -0.162539439916E+04 0.26536E-05 -0.11727E-05 1376 0.217E-03
2997 T= 1619. E= -.14736927E+04 F= -.16253944E+04 E0= -.16253796E+04 EK= 0.60078E+02 SP= 0.92E+02 SK= 0.87E-01
Information: wavefunction orthogonal band 1209 0.8750
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162549839678E+04 -0.10399E+00 -0.13533E+00 2422 0.824E-01 0.608E-01
RMM: 2 -0.162557037300E+04 -0.71976E-01 -0.40105E-01 2943 0.316E-01 0.114E+00
RMM: 3 -0.162576939463E+04 -0.19902E+00 -0.60682E-02 2631 0.136E-01 0.323E+00
RMM: 4 -0.162561090617E+04 0.15849E+00 -0.32825E-02 2495 0.105E-01 0.138E+00
RMM: 5 -0.162555379618E+04 0.57110E-01 -0.12375E-02 2474 0.690E-02 0.581E-01
RMM: 6 -0.162558237395E+04 -0.28578E-01 -0.73206E-03 2563 0.423E-02 0.115E+00
RMM: 7 -0.162554136467E+04 0.41009E-01 -0.35126E-03 2499 0.343E-02 0.313E-01
RMM: 8 -0.162554047003E+04 0.89464E-03 -0.15522E-03 2482 0.240E-02 0.228E-01
RMM: 9 -0.162554050881E+04 -0.38784E-04 -0.11946E-03 2537 0.206E-02 0.202E-01
RMM: 10 -0.162554427770E+04 -0.37689E-02 -0.15293E-03 2712 0.192E-02 0.296E-01
RMM: 11 -0.162554062129E+04 0.36564E-02 -0.96171E-04 2630 0.154E-02 0.175E-01
RMM: 12 -0.162553973543E+04 0.88586E-03 -0.34683E-04 2397 0.116E-02 0.748E-02
RMM: 13 -0.162553964830E+04 0.87131E-04 -0.10119E-04 2254 0.654E-03 0.340E-02
RMM: 14 -0.162553963294E+04 0.15364E-04 -0.35814E-05 1673 0.344E-03 0.220E-02
RMM: 15 -0.162553962918E+04 0.37577E-05 -0.12853E-05 1401 0.219E-03
2998 T= 1636. E= -.14737004E+04 F= -.16255396E+04 E0= -.16255278E+04 EK= 0.60687E+02 SP= 0.91E+02 SK= 0.50E-01
Information: wavefunction orthogonal band 1204 0.8988
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162546182613E+04 0.77807E-01 -0.13359E+00 2423 0.815E-01 0.628E-01
RMM: 2 -0.162558010818E+04 -0.11828E+00 -0.41109E-01 2938 0.316E-01 0.198E+00
RMM: 3 -0.162561902988E+04 -0.38922E-01 -0.58630E-02 2591 0.137E-01 0.216E+00
RMM: 4 -0.162586213634E+04 -0.24311E+00 -0.56912E-02 2649 0.111E-01 0.256E+00
RMM: 5 -0.162567554365E+04 0.18659E+00 -0.30923E-02 2558 0.911E-02 0.204E+00
RMM: 6 -0.162551279210E+04 0.16275E+00 -0.17423E-02 2554 0.713E-02 0.567E-01
RMM: 7 -0.162550553842E+04 0.72537E-02 -0.75039E-03 2562 0.474E-02 0.315E-01
RMM: 8 -0.162550443585E+04 0.11026E-02 -0.22210E-03 2459 0.287E-02 0.218E-01
RMM: 9 -0.162550963439E+04 -0.51985E-02 -0.22441E-03 2578 0.245E-02 0.398E-01
RMM: 10 -0.162550445978E+04 0.51746E-02 -0.12024E-03 2517 0.191E-02 0.218E-01
RMM: 11 -0.162550395772E+04 0.50206E-03 -0.70863E-04 2516 0.162E-02 0.129E-01
RMM: 12 -0.162550366823E+04 0.28949E-03 -0.27135E-04 2352 0.108E-02 0.622E-02
RMM: 13 -0.162550358351E+04 0.84715E-04 -0.87134E-05 2246 0.616E-03 0.326E-02
RMM: 14 -0.162550357426E+04 0.92570E-05 -0.30996E-05 1644 0.348E-03
2999 T= 1644. E= -.14737097E+04 F= -.16255036E+04 E0= -.16254955E+04 EK= 0.60980E+02 SP= 0.91E+02 SK= 0.22E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162509693163E+04 0.40665E+00 -0.14101E+00 2424 0.826E-01 0.608E-01
RMM: 2 -0.162522732337E+04 -0.13039E+00 -0.43689E-01 2942 0.323E-01 0.200E+00
RMM: 3 -0.162522247380E+04 0.48496E-02 -0.57272E-02 2604 0.136E-01 0.189E+00
RMM: 4 -0.162532603635E+04 -0.10356E+00 -0.29933E-02 2580 0.950E-02 0.213E+00
RMM: 5 -0.162518367532E+04 0.14236E+00 -0.16503E-02 2498 0.698E-02 0.125E+00
RMM: 6 -0.162515155270E+04 0.32123E-01 -0.86730E-03 2497 0.560E-02 0.526E-01
RMM: 7 -0.162514381857E+04 0.77341E-02 -0.32457E-03 2488 0.327E-02 0.393E-01
RMM: 8 -0.162514214949E+04 0.16691E-02 -0.18911E-03 2477 0.264E-02 0.214E-01
RMM: 9 -0.162514969306E+04 -0.75436E-02 -0.22813E-03 2647 0.243E-02 0.366E-01
RMM: 10 -0.162514196175E+04 0.77313E-02 -0.14697E-03 2607 0.198E-02 0.161E-01
RMM: 11 -0.162514135649E+04 0.60526E-03 -0.49232E-04 2439 0.148E-02 0.830E-02
RMM: 12 -0.162514127909E+04 0.77401E-04 -0.16585E-04 2302 0.864E-03 0.530E-02
RMM: 13 -0.162514124068E+04 0.38405E-04 -0.56379E-05 1966 0.462E-03 0.286E-02
RMM: 14 -0.162514122690E+04 0.13781E-04 -0.21162E-05 1526 0.275E-03 0.177E-02
RMM: 15 -0.162514122456E+04 0.23451E-05 -0.75025E-06 1372 0.167E-03
3000 T= 1639. E= -.14737119E+04 F= -.16251412E+04 E0= -.16251359E+04 EK= 0.60810E+02 SP= 0.91E+02 SK= 0.48E-02
Information: wavefunction orthogonal band 1209 0.8961
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162437684587E+04 0.76438E+00 -0.14835E+00 2424 0.844E-01 0.607E-01
RMM: 2 -0.162443635071E+04 -0.59505E-01 -0.45059E-01 2965 0.329E-01 0.848E-01
RMM: 3 -0.162481206970E+04 -0.37572E+00 -0.66403E-02 2586 0.144E-01 0.403E+00
RMM: 4 -0.162450505903E+04 0.30701E+00 -0.36508E-02 2484 0.111E-01 0.197E+00
RMM: 5 -0.162455464660E+04 -0.49588E-01 -0.21496E-02 2522 0.837E-02 0.180E+00
RMM: 6 -0.162444077247E+04 0.11387E+00 -0.95932E-03 2503 0.545E-02 0.661E-01
RMM: 7 -0.162442429001E+04 0.16482E-01 -0.40315E-03 2467 0.409E-02 0.327E-01
RMM: 8 -0.162442563403E+04 -0.13440E-02 -0.22872E-03 2528 0.274E-02 0.266E-01
RMM: 9 -0.162442883024E+04 -0.31962E-02 -0.22881E-03 2614 0.236E-02 0.346E-01
RMM: 10 -0.162442373466E+04 0.50956E-02 -0.14156E-03 2578 0.206E-02 0.171E-01
RMM: 11 -0.162442354250E+04 0.19216E-03 -0.77697E-04 2531 0.163E-02 0.132E-01
RMM: 12 -0.162442301534E+04 0.52716E-03 -0.32300E-04 2410 0.111E-02 0.819E-02
RMM: 13 -0.162442285565E+04 0.15969E-03 -0.87933E-05 2275 0.656E-03 0.268E-02
RMM: 14 -0.162442285334E+04 0.23066E-05 -0.26525E-05 1600 0.310E-03
3001 T= 1622. E= -.14736923E+04 F= -.16244229E+04 E0= -.16244188E+04 EK= 0.60167E+02 SP= 0.91E+02 SK= 0.87E-05
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162349783802E+04 0.92502E+00 -0.15287E+00 2426 0.850E-01 0.593E-01
RMM: 2 -0.162359298702E+04 -0.95149E-01 -0.47796E-01 2967 0.335E-01 0.123E+00
RMM: 3 -0.162368254716E+04 -0.89560E-01 -0.58878E-02 2603 0.137E-01 0.231E+00
RMM: 4 -0.162401165303E+04 -0.32911E+00 -0.46280E-02 2587 0.108E-01 0.345E+00
RMM: 5 -0.162360946862E+04 0.40218E+00 -0.25372E-02 2510 0.879E-02 0.148E+00
RMM: 6 -0.162354947048E+04 0.59998E-01 -0.11019E-02 2488 0.631E-02 0.427E-01
RMM: 7 -0.162355221902E+04 -0.27485E-02 -0.60220E-03 2572 0.417E-02 0.409E-01
RMM: 8 -0.162355671098E+04 -0.44920E-02 -0.36543E-03 2541 0.322E-02 0.413E-01
RMM: 9 -0.162354961054E+04 0.71004E-02 -0.21441E-03 2525 0.246E-02 0.222E-01
RMM: 10 -0.162354746890E+04 0.21416E-02 -0.10713E-03 2484 0.203E-02 0.165E-01
RMM: 11 -0.162354717763E+04 0.29127E-03 -0.49800E-04 2441 0.147E-02 0.122E-01
RMM: 12 -0.162354698170E+04 0.19593E-03 -0.20248E-04 2304 0.960E-03 0.584E-02
RMM: 13 -0.162354693777E+04 0.43937E-04 -0.65200E-05 2122 0.540E-03 0.225E-02
RMM: 14 -0.162354693325E+04 0.45153E-05 -0.24000E-05 1565 0.287E-03
3002 T= 1597. E= -.14736666E+04 F= -.16235469E+04 E0= -.16235450E+04 EK= 0.59252E+02 SP= 0.91E+02 SK= 0.40E-02
Information: wavefunction orthogonal band 1204 0.8885
Information: wavefunction orthogonal band 1206 0.8746
Information: wavefunction orthogonal band 1207 0.8931
Information: wavefunction orthogonal band 1210 0.8956
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162275168318E+04 0.79525E+00 -0.14759E+00 2424 0.832E-01 0.552E-01
RMM: 2 -0.162281388435E+04 -0.62201E-01 -0.45393E-01 2957 0.327E-01 0.780E-01
RMM: 3 -0.162305407311E+04 -0.24019E+00 -0.60681E-02 2577 0.138E-01 0.289E+00
RMM: 4 -0.162303365945E+04 0.20414E-01 -0.33637E-02 2509 0.103E-01 0.312E+00
RMM: 5 -0.162284290701E+04 0.19075E+00 -0.16055E-02 2484 0.746E-02 0.102E+00
RMM: 6 -0.162280766098E+04 0.35246E-01 -0.88594E-03 2547 0.533E-02 0.460E-01
RMM: 7 -0.162280174892E+04 0.59121E-02 -0.35945E-03 2464 0.364E-02 0.421E-01
RMM: 8 -0.162280270199E+04 -0.95307E-03 -0.20258E-03 2489 0.273E-02 0.364E-01
RMM: 9 -0.162280108769E+04 0.16143E-02 -0.15879E-03 2551 0.211E-02 0.302E-01
RMM: 10 -0.162279937416E+04 0.17135E-02 -0.12369E-03 2557 0.200E-02 0.195E-01
RMM: 11 -0.162279874959E+04 0.62458E-03 -0.63774E-04 2496 0.160E-02 0.105E-01
RMM: 12 -0.162279857628E+04 0.17331E-03 -0.23525E-04 2337 0.100E-02 0.727E-02
RMM: 13 -0.162279848807E+04 0.88210E-04 -0.74610E-05 2211 0.581E-03 0.309E-02
RMM: 14 -0.162279847709E+04 0.10978E-04 -0.25429E-05 1594 0.311E-03 0.169E-02
RMM: 15 -0.162279847669E+04 0.39906E-06 -0.10128E-05 1375 0.191E-03
3003 T= 1573. E= -.14736502E+04 F= -.16227985E+04 E0= -.16228002E+04 EK= 0.58362E+02 SP= 0.91E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 1210 0.8852
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162232966701E+04 0.46881E+00 -0.13776E+00 2420 0.811E-01 0.560E-01
RMM: 2 -0.162239382967E+04 -0.64163E-01 -0.41195E-01 2938 0.318E-01 0.107E+00
RMM: 3 -0.162256480221E+04 -0.17097E+00 -0.56887E-02 2602 0.135E-01 0.277E+00
RMM: 4 -0.162252958045E+04 0.35222E-01 -0.34182E-02 2554 0.100E-01 0.235E+00
RMM: 5 -0.162244542069E+04 0.84160E-01 -0.17631E-02 2503 0.742E-02 0.132E+00
RMM: 6 -0.162239141715E+04 0.54004E-01 -0.10381E-02 2531 0.567E-02 0.703E-01
RMM: 7 -0.162237269275E+04 0.18724E-01 -0.38438E-03 2465 0.386E-02 0.315E-01
RMM: 8 -0.162238165460E+04 -0.89619E-02 -0.26968E-03 2548 0.285E-02 0.414E-01
RMM: 9 -0.162237490507E+04 0.67495E-02 -0.24182E-03 2615 0.249E-02 0.299E-01
RMM: 10 -0.162237248621E+04 0.24189E-02 -0.13520E-03 2523 0.221E-02 0.176E-01
RMM: 11 -0.162237210711E+04 0.37910E-03 -0.61359E-04 2463 0.160E-02 0.117E-01
RMM: 12 -0.162237188536E+04 0.22175E-03 -0.23869E-04 2354 0.101E-02 0.617E-02
RMM: 13 -0.162237178785E+04 0.97508E-04 -0.63434E-05 2124 0.535E-03 0.231E-02
RMM: 14 -0.162237178106E+04 0.67911E-05 -0.22941E-05 1553 0.277E-03
3004 T= 1556. E= -.14736367E+04 F= -.16223718E+04 E0= -.16223758E+04 EK= 0.57724E+02 SP= 0.91E+02 SK= 0.21E-01
Information: wavefunction orthogonal band 1202 0.8902
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162231391180E+04 0.57876E-01 -0.13019E+00 2420 0.805E-01 0.573E-01
RMM: 2 -0.162234958950E+04 -0.35678E-01 -0.36203E-01 2945 0.306E-01 0.435E-01
RMM: 3 -0.162285322371E+04 -0.50363E+00 -0.73650E-02 2568 0.149E-01 0.474E+00
RMM: 4 -0.162247682874E+04 0.37639E+00 -0.35636E-02 2488 0.108E-01 0.149E+00
RMM: 5 -0.162244668356E+04 0.30145E-01 -0.17440E-02 2561 0.737E-02 0.164E+00
RMM: 6 -0.162235775130E+04 0.88932E-01 -0.81726E-03 2495 0.505E-02 0.577E-01
RMM: 7 -0.162235444186E+04 0.33094E-02 -0.53442E-03 2539 0.423E-02 0.415E-01
RMM: 8 -0.162235918033E+04 -0.47385E-02 -0.29093E-03 2511 0.309E-02 0.475E-01
RMM: 9 -0.162235279116E+04 0.63892E-02 -0.17378E-03 2515 0.229E-02 0.263E-01
RMM: 10 -0.162235144021E+04 0.13509E-02 -0.10402E-03 2494 0.202E-02 0.169E-01
RMM: 11 -0.162235124301E+04 0.19720E-03 -0.61118E-04 2480 0.159E-02 0.141E-01
RMM: 12 -0.162235098702E+04 0.25599E-03 -0.25839E-04 2374 0.109E-02 0.648E-02
RMM: 13 -0.162235092899E+04 0.58037E-04 -0.78523E-05 2235 0.574E-03 0.354E-02
RMM: 14 -0.162235090823E+04 0.20760E-04 -0.27123E-05 1604 0.310E-03 0.184E-02
RMM: 15 -0.162235090782E+04 0.41007E-06 -0.10105E-05 1371 0.191E-03
3005 T= 1548. E= -.14736411E+04 F= -.16223509E+04 E0= -.16223532E+04 EK= 0.57421E+02 SP= 0.91E+02 SK= 0.31E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162262187673E+04 -0.27097E+00 -0.13538E+00 2421 0.813E-01 0.613E-01
RMM: 2 -0.162267365420E+04 -0.51777E-01 -0.38938E-01 2944 0.311E-01 0.684E-01
RMM: 3 -0.162312436672E+04 -0.45071E+00 -0.67186E-02 2595 0.141E-01 0.396E+00
RMM: 4 -0.162294845127E+04 0.17592E+00 -0.43139E-02 2480 0.117E-01 0.308E+00
RMM: 5 -0.162275485236E+04 0.19360E+00 -0.22572E-02 2497 0.870E-02 0.146E+00
RMM: 6 -0.162267108505E+04 0.83767E-01 -0.12229E-02 2511 0.641E-02 0.550E-01
RMM: 7 -0.162266550712E+04 0.55779E-02 -0.51050E-03 2487 0.439E-02 0.424E-01
RMM: 8 -0.162267233538E+04 -0.68283E-02 -0.35859E-03 2551 0.319E-02 0.536E-01
RMM: 9 -0.162266381467E+04 0.85207E-02 -0.21922E-03 2541 0.255E-02 0.249E-01
RMM: 10 -0.162266300738E+04 0.80729E-03 -0.12759E-03 2510 0.211E-02 0.207E-01
RMM: 11 -0.162266224629E+04 0.76109E-03 -0.66310E-04 2464 0.166E-02 0.120E-01
RMM: 12 -0.162266204604E+04 0.20025E-03 -0.26158E-04 2375 0.107E-02 0.689E-02
RMM: 13 -0.162266193918E+04 0.10686E-03 -0.81816E-05 2239 0.585E-03 0.261E-02
RMM: 14 -0.162266193092E+04 0.82613E-05 -0.29342E-05 1622 0.306E-03
3006 T= 1547. E= -.14736547E+04 F= -.16226619E+04 E0= -.16226583E+04 EK= 0.57397E+02 SP= 0.92E+02 SK= 0.40E-01
Information: wavefunction orthogonal band 1205 0.8991
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162297812029E+04 -0.31618E+00 -0.13948E+00 2422 0.810E-01 0.605E-01
RMM: 2 -0.162302671916E+04 -0.48599E-01 -0.42483E-01 2955 0.316E-01 0.640E-01
RMM: 3 -0.162353047503E+04 -0.50376E+00 -0.74599E-02 2546 0.152E-01 0.406E+00
RMM: 4 -0.162324148796E+04 0.28899E+00 -0.37320E-02 2484 0.111E-01 0.286E+00
RMM: 5 -0.162308360394E+04 0.15788E+00 -0.17040E-02 2534 0.772E-02 0.123E+00
RMM: 6 -0.162303082181E+04 0.52782E-01 -0.89138E-03 2531 0.533E-02 0.546E-01
RMM: 7 -0.162302560127E+04 0.52205E-02 -0.43543E-03 2491 0.390E-02 0.381E-01
RMM: 8 -0.162302272637E+04 0.28749E-02 -0.13727E-03 2420 0.247E-02 0.178E-01
RMM: 9 -0.162302350868E+04 -0.78231E-03 -0.10422E-03 2488 0.202E-02 0.206E-01
RMM: 10 -0.162302815075E+04 -0.46421E-02 -0.17355E-03 2740 0.193E-02 0.311E-01
RMM: 11 -0.162302255400E+04 0.55967E-02 -0.10651E-03 2630 0.166E-02 0.117E-01
RMM: 12 -0.162302233864E+04 0.21536E-03 -0.25185E-04 2317 0.105E-02 0.591E-02
RMM: 13 -0.162302229091E+04 0.47732E-04 -0.75856E-05 2164 0.532E-03 0.301E-02
RMM: 14 -0.162302228039E+04 0.10521E-04 -0.27386E-05 1619 0.291E-03 0.143E-02
RMM: 15 -0.162302227975E+04 0.64587E-06 -0.84193E-06 1372 0.177E-03
3007 T= 1546. E= -.14736785E+04 F= -.16230223E+04 E0= -.16230126E+04 EK= 0.57368E+02 SP= 0.92E+02 SK= 0.52E-01
Information: wavefunction orthogonal band 1210 0.8759
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162304659851E+04 -0.24318E-01 -0.14098E+00 2424 0.817E-01 0.610E-01
RMM: 2 -0.162312107677E+04 -0.74478E-01 -0.42554E-01 2960 0.318E-01 0.100E+00
RMM: 3 -0.162333465209E+04 -0.21358E+00 -0.59210E-02 2609 0.135E-01 0.291E+00
RMM: 4 -0.162353781920E+04 -0.20317E+00 -0.51619E-02 2592 0.111E-01 0.311E+00
RMM: 5 -0.162318726439E+04 0.35055E+00 -0.27095E-02 2514 0.910E-02 0.190E+00
RMM: 6 -0.162309540534E+04 0.91859E-01 -0.14742E-02 2523 0.703E-02 0.544E-01
RMM: 7 -0.162309251739E+04 0.28879E-02 -0.66063E-03 2575 0.437E-02 0.301E-01
RMM: 8 -0.162309371019E+04 -0.11928E-02 -0.20987E-03 2487 0.270E-02 0.286E-01
RMM: 9 -0.162309501652E+04 -0.13063E-02 -0.15648E-03 2533 0.204E-02 0.301E-01
RMM: 10 -0.162309113867E+04 0.38778E-02 -0.12059E-03 2545 0.204E-02 0.214E-01
RMM: 11 -0.162309100323E+04 0.13544E-03 -0.76883E-04 2526 0.173E-02 0.149E-01
RMM: 12 -0.162309056368E+04 0.43956E-03 -0.30508E-04 2441 0.114E-02 0.571E-02
RMM: 13 -0.162309049071E+04 0.72973E-04 -0.84453E-05 2259 0.609E-03 0.312E-02
RMM: 14 -0.162309048002E+04 0.10689E-04 -0.31783E-05 1644 0.335E-03 0.236E-02
RMM: 15 -0.162309047015E+04 0.98712E-05 -0.12747E-05 1378 0.221E-03
3008 T= 1537. E= -.14736797E+04 F= -.16230905E+04 E0= -.16230807E+04 EK= 0.57027E+02 SP= 0.92E+02 SK= 0.63E-01
Information: wavefunction orthogonal band 1200 0.8990
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162273175733E+04 0.35872E+00 -0.13553E+00 2422 0.809E-01 0.594E-01
RMM: 2 -0.162279658180E+04 -0.64824E-01 -0.38570E-01 2951 0.313E-01 0.904E-01
RMM: 3 -0.162301490902E+04 -0.21833E+00 -0.58050E-02 2631 0.133E-01 0.285E+00
RMM: 4 -0.162315270895E+04 -0.13780E+00 -0.45871E-02 2515 0.114E-01 0.370E+00
RMM: 5 -0.162285644948E+04 0.29626E+00 -0.24452E-02 2508 0.895E-02 0.130E+00
RMM: 6 -0.162277440300E+04 0.82046E-01 -0.96833E-03 2497 0.600E-02 0.346E-01
RMM: 7 -0.162277531486E+04 -0.91186E-03 -0.55110E-03 2597 0.387E-02 0.379E-01
RMM: 8 -0.162277278130E+04 0.25336E-02 -0.21333E-03 2448 0.282E-02 0.244E-01
RMM: 9 -0.162277654531E+04 -0.37640E-02 -0.17566E-03 2556 0.228E-02 0.384E-01
RMM: 10 -0.162277277260E+04 0.37727E-02 -0.14475E-03 2596 0.199E-02 0.198E-01
RMM: 11 -0.162277200039E+04 0.77221E-03 -0.75427E-04 2507 0.165E-02 0.140E-01
RMM: 12 -0.162277151513E+04 0.48526E-03 -0.30228E-04 2437 0.110E-02 0.693E-02
RMM: 13 -0.162277134345E+04 0.17167E-03 -0.80594E-05 2239 0.585E-03 0.319E-02
RMM: 14 -0.162277132995E+04 0.13501E-04 -0.29669E-05 1640 0.334E-03 0.196E-02
RMM: 15 -0.162277132662E+04 0.33284E-05 -0.11626E-05 1378 0.211E-03
3009 T= 1517. E= -.14736703E+04 F= -.16227713E+04 E0= -.16227676E+04 EK= 0.56278E+02 SP= 0.93E+02 SK= 0.70E-01
Information: wavefunction orthogonal band 1208 0.8989
Information: wavefunction orthogonal band 1209 0.8583
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162211268182E+04 0.65865E+00 -0.12986E+00 2420 0.795E-01 0.548E-01
RMM: 2 -0.162216998708E+04 -0.57305E-01 -0.37323E-01 2942 0.308E-01 0.768E-01
RMM: 3 -0.162241651817E+04 -0.24653E+00 -0.56833E-02 2669 0.130E-01 0.312E+00
RMM: 4 -0.162224990961E+04 0.16661E+00 -0.34969E-02 2513 0.101E-01 0.136E+00
RMM: 5 -0.162219077229E+04 0.59137E-01 -0.14476E-02 2470 0.723E-02 0.105E+00
RMM: 6 -0.162216411548E+04 0.26657E-01 -0.62178E-03 2589 0.410E-02 0.646E-01
RMM: 7 -0.162215322743E+04 0.10888E-01 -0.39732E-03 2530 0.350E-02 0.303E-01
RMM: 8 -0.162215578136E+04 -0.25539E-02 -0.22789E-03 2519 0.270E-02 0.346E-01
RMM: 9 -0.162215487731E+04 0.90405E-03 -0.18998E-03 2584 0.223E-02 0.346E-01
RMM: 10 -0.162215145224E+04 0.34251E-02 -0.12202E-03 2545 0.210E-02 0.163E-01
RMM: 11 -0.162215157692E+04 -0.12468E-03 -0.74415E-04 2531 0.164E-02 0.144E-01
RMM: 12 -0.162215108174E+04 0.49518E-03 -0.28399E-04 2428 0.110E-02 0.548E-02
RMM: 13 -0.162215100865E+04 0.73086E-04 -0.72276E-05 2163 0.569E-03 0.262E-02
RMM: 14 -0.162215100491E+04 0.37400E-05 -0.27627E-05 1594 0.303E-03
3010 T= 1489. E= -.14736553E+04 F= -.16221510E+04 E0= -.16221539E+04 EK= 0.55225E+02 SP= 0.93E+02 SK= 0.71E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162142519742E+04 0.72581E+00 -0.13172E+00 2423 0.793E-01 0.548E-01
RMM: 2 -0.162146705868E+04 -0.41861E-01 -0.38545E-01 2951 0.310E-01 0.521E-01
RMM: 3 -0.162190459101E+04 -0.43753E+00 -0.68043E-02 2535 0.145E-01 0.356E+00
RMM: 4 -0.162151925118E+04 0.38534E+00 -0.28064E-02 2476 0.992E-02 0.126E+00
RMM: 5 -0.162152606246E+04 -0.68113E-02 -0.12799E-02 2621 0.625E-02 0.149E+00
RMM: 6 -0.162147778279E+04 0.48280E-01 -0.74321E-03 2530 0.459E-02 0.592E-01
RMM: 7 -0.162146686523E+04 0.10918E-01 -0.37182E-03 2488 0.370E-02 0.315E-01
RMM: 8 -0.162146695535E+04 -0.90115E-04 -0.18417E-03 2478 0.260E-02 0.231E-01
RMM: 9 -0.162147131961E+04 -0.43643E-02 -0.19333E-03 2624 0.227E-02 0.344E-01
RMM: 10 -0.162146605050E+04 0.52691E-02 -0.11751E-03 2579 0.178E-02 0.156E-01
RMM: 11 -0.162146587956E+04 0.17094E-03 -0.68219E-04 2527 0.156E-02 0.156E-01
RMM: 12 -0.162146535040E+04 0.52917E-03 -0.27655E-04 2383 0.108E-02 0.601E-02
RMM: 13 -0.162146528217E+04 0.68228E-04 -0.78805E-05 2193 0.579E-03 0.294E-02
RMM: 14 -0.162146527037E+04 0.11804E-04 -0.23551E-05 1552 0.298E-03 0.151E-02
RMM: 15 -0.162146526833E+04 0.20361E-05 -0.86644E-06 1372 0.171E-03
3011 T= 1459. E= -.14736286E+04 F= -.16214653E+04 E0= -.16214718E+04 EK= 0.54137E+02 SP= 0.94E+02 SK= 0.64E-01
Information: wavefunction orthogonal band 1210 0.8664
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162097338144E+04 0.49189E+00 -0.13307E+00 2422 0.801E-01 0.525E-01
RMM: 2 -0.162102461225E+04 -0.51231E-01 -0.39396E-01 2948 0.312E-01 0.738E-01
RMM: 3 -0.162126927952E+04 -0.24467E+00 -0.57036E-02 2600 0.133E-01 0.308E+00
RMM: 4 -0.162122100530E+04 0.48274E-01 -0.35530E-02 2515 0.105E-01 0.271E+00
RMM: 5 -0.162106433070E+04 0.15667E+00 -0.16369E-02 2505 0.742E-02 0.906E-01
RMM: 6 -0.162102656175E+04 0.37769E-01 -0.85945E-03 2550 0.506E-02 0.591E-01
RMM: 7 -0.162101595719E+04 0.10605E-01 -0.36733E-03 2476 0.361E-02 0.292E-01
RMM: 8 -0.162101547642E+04 0.48077E-03 -0.14007E-03 2432 0.242E-02 0.221E-01
RMM: 9 -0.162101765100E+04 -0.21746E-02 -0.15058E-03 2594 0.213E-02 0.273E-01
RMM: 10 -0.162101841937E+04 -0.76837E-03 -0.16596E-03 2681 0.194E-02 0.276E-01
RMM: 11 -0.162101478979E+04 0.36296E-02 -0.84221E-04 2546 0.171E-02 0.129E-01
RMM: 12 -0.162101459905E+04 0.19074E-03 -0.28475E-04 2354 0.111E-02 0.684E-02
RMM: 13 -0.162101453590E+04 0.63151E-04 -0.78983E-05 2184 0.595E-03 0.285E-02
RMM: 14 -0.162101452728E+04 0.86202E-05 -0.27679E-05 1638 0.300E-03
3012 T= 1437. E= -.14736131E+04 F= -.16210145E+04 E0= -.16210214E+04 EK= 0.53316E+02 SP= 0.94E+02 SK= 0.50E-01
Information: wavefunction orthogonal band 1209 0.8764
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162097182603E+04 0.42710E-01 -0.12934E+00 2422 0.790E-01 0.532E-01
RMM: 2 -0.162102548202E+04 -0.53656E-01 -0.38206E-01 2946 0.307E-01 0.638E-01
RMM: 3 -0.162128984351E+04 -0.26436E+00 -0.59068E-02 2619 0.132E-01 0.281E+00
RMM: 4 -0.162121028236E+04 0.79561E-01 -0.38628E-02 2495 0.108E-01 0.296E+00
RMM: 5 -0.162117060595E+04 0.39676E-01 -0.23937E-02 2519 0.847E-02 0.191E+00
RMM: 6 -0.162101696488E+04 0.15364E+00 -0.11136E-02 2494 0.623E-02 0.480E-01
RMM: 7 -0.162101379274E+04 0.31721E-02 -0.52656E-03 2559 0.404E-02 0.309E-01
RMM: 8 -0.162101519002E+04 -0.13973E-02 -0.21245E-03 2464 0.274E-02 0.330E-01
RMM: 9 -0.162101527561E+04 -0.85595E-04 -0.16482E-03 2544 0.212E-02 0.298E-01
RMM: 10 -0.162101226659E+04 0.30090E-02 -0.12462E-03 2543 0.200E-02 0.171E-01
RMM: 11 -0.162101183337E+04 0.43322E-03 -0.60575E-04 2485 0.158E-02 0.123E-01
RMM: 12 -0.162101164110E+04 0.19227E-03 -0.25682E-04 2370 0.108E-02 0.612E-02
RMM: 13 -0.162101155643E+04 0.84672E-04 -0.77837E-05 2208 0.576E-03 0.364E-02
RMM: 14 -0.162101153156E+04 0.24876E-04 -0.28664E-05 1613 0.315E-03 0.210E-02
RMM: 15 -0.162101152151E+04 0.10048E-04 -0.10202E-05 1376 0.196E-03 0.122E-02
RMM: 16 -0.162101152031E+04 0.11962E-05 -0.48273E-06 1346 0.135E-03
3013 T= 1428. E= -.14736116E+04 F= -.16210115E+04 E0= -.16210159E+04 EK= 0.52988E+02 SP= 0.94E+02 SK= 0.35E-01
Information: wavefunction orthogonal band 1206 0.8878
Information: wavefunction orthogonal band 1208 0.8823
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162152794625E+04 -0.51642E+00 -0.12412E+00 2421 0.770E-01 0.539E-01
RMM: 2 -0.162156965783E+04 -0.41712E-01 -0.36665E-01 2953 0.300E-01 0.457E-01
RMM: 3 -0.162206585125E+04 -0.49619E+00 -0.65923E-02 2616 0.135E-01 0.366E+00
RMM: 4 -0.162172608766E+04 0.33976E+00 -0.36986E-02 2468 0.109E-01 0.211E+00
RMM: 5 -0.162170193098E+04 0.24157E-01 -0.22315E-02 2550 0.810E-02 0.229E+00
RMM: 6 -0.162157107803E+04 0.13085E+00 -0.13190E-02 2523 0.641E-02 0.535E-01
RMM: 7 -0.162156810801E+04 0.29700E-02 -0.55845E-03 2526 0.434E-02 0.308E-01
RMM: 8 -0.162156717839E+04 0.92962E-03 -0.19990E-03 2453 0.272E-02 0.259E-01
RMM: 9 -0.162157163146E+04 -0.44531E-02 -0.20184E-03 2596 0.230E-02 0.333E-01
RMM: 10 -0.162156648085E+04 0.51506E-02 -0.13202E-03 2573 0.190E-02 0.181E-01
RMM: 11 -0.162156562351E+04 0.85734E-03 -0.56314E-04 2465 0.155E-02 0.773E-02
RMM: 12 -0.162156551756E+04 0.10595E-03 -0.19396E-04 2393 0.944E-03 0.620E-02
RMM: 13 -0.162156546703E+04 0.50533E-04 -0.63923E-05 2072 0.525E-03 0.317E-02
RMM: 14 -0.162156545360E+04 0.13427E-04 -0.22534E-05 1542 0.294E-03 0.171E-02
RMM: 15 -0.162156545039E+04 0.32122E-05 -0.84185E-06 1375 0.178E-03
3014 T= 1436. E= -.14736196E+04 F= -.16215655E+04 E0= -.16215655E+04 EK= 0.53271E+02 SP= 0.95E+02 SK= 0.22E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162259742189E+04 -0.10320E+01 -0.12166E+00 2422 0.759E-01 0.570E-01
RMM: 2 -0.162279970439E+04 -0.20228E+00 -0.37524E-01 2935 0.300E-01 0.245E+00
RMM: 3 -0.162267101397E+04 0.12869E+00 -0.52228E-02 2598 0.129E-01 0.126E+00
RMM: 4 -0.162326572311E+04 -0.59471E+00 -0.52495E-02 2549 0.111E-01 0.372E+00
RMM: 5 -0.162267136384E+04 0.59436E+00 -0.28887E-02 2529 0.939E-02 0.106E+00
RMM: 6 -0.162263917455E+04 0.32189E-01 -0.10807E-02 2513 0.612E-02 0.398E-01
RMM: 7 -0.162263713405E+04 0.20405E-02 -0.42147E-03 2526 0.374E-02 0.347E-01
RMM: 8 -0.162264427594E+04 -0.71419E-02 -0.37076E-03 2584 0.300E-02 0.472E-01
RMM: 9 -0.162263507383E+04 0.92021E-02 -0.14875E-03 2495 0.225E-02 0.176E-01
RMM: 10 -0.162263482209E+04 0.25174E-03 -0.81238E-04 2507 0.174E-02 0.141E-01
RMM: 11 -0.162263464051E+04 0.18158E-03 -0.39436E-04 2449 0.128E-02 0.860E-02
RMM: 12 -0.162263453903E+04 0.10148E-03 -0.15650E-04 2335 0.809E-03 0.403E-02
RMM: 13 -0.162263452365E+04 0.15376E-04 -0.61499E-05 2017 0.435E-03 0.324E-02
RMM: 14 -0.162263448866E+04 0.34988E-04 -0.21262E-05 1552 0.272E-03 0.125E-02
RMM: 15 -0.162263448712E+04 0.15437E-05 -0.70729E-06 1372 0.164E-03
3015 T= 1458. E= -.14736433E+04 F= -.16226345E+04 E0= -.16226317E+04 EK= 0.54106E+02 SP= 0.95E+02 SK= 0.14E-01
Information: wavefunction orthogonal band 1202 0.8996
Information: wavefunction orthogonal band 1203 0.8929
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162393760318E+04 -0.13031E+01 -0.11741E+00 2421 0.759E-01 0.602E-01
RMM: 2 -0.162428474213E+04 -0.34714E+00 -0.36115E-01 2916 0.296E-01 0.333E+00
RMM: 3 -0.162399528577E+04 0.28946E+00 -0.57143E-02 2576 0.136E-01 0.111E+00
RMM: 4 -0.162418889616E+04 -0.19361E+00 -0.43823E-02 2542 0.111E-01 0.242E+00
RMM: 5 -0.162408603294E+04 0.10286E+00 -0.21704E-02 2506 0.800E-02 0.153E+00
RMM: 6 -0.162397526471E+04 0.11077E+00 -0.95135E-03 2492 0.571E-02 0.359E-01
RMM: 7 -0.162397440215E+04 0.86256E-03 -0.40688E-03 2524 0.375E-02 0.330E-01
RMM: 8 -0.162397327653E+04 0.11256E-02 -0.20117E-03 2494 0.266E-02 0.209E-01
RMM: 9 -0.162397374268E+04 -0.46615E-03 -0.12814E-03 2523 0.207E-02 0.195E-01
RMM: 10 -0.162397650746E+04 -0.27648E-02 -0.12581E-03 2637 0.166E-02 0.306E-01
RMM: 11 -0.162397276941E+04 0.37380E-02 -0.75275E-04 2573 0.152E-02 0.137E-01
RMM: 12 -0.162397242741E+04 0.34200E-03 -0.25880E-04 2354 0.100E-02 0.592E-02
RMM: 13 -0.162397235629E+04 0.71122E-04 -0.70873E-05 2111 0.551E-03 0.250E-02
RMM: 14 -0.162397234749E+04 0.88030E-05 -0.32684E-05 1639 0.311E-03
3016 T= 1489. E= -.14736700E+04 F= -.16239723E+04 E0= -.16239696E+04 EK= 0.55241E+02 SP= 0.95E+02 SK= 0.11E-01
Information: wavefunction orthogonal band 1209 0.8997
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162519458195E+04 -0.12222E+01 -0.11950E+00 2421 0.770E-01 0.630E-01
RMM: 2 -0.162529612785E+04 -0.10155E+00 -0.35422E-01 2932 0.294E-01 0.123E+00
RMM: 3 -0.162542341450E+04 -0.12729E+00 -0.55339E-02 2593 0.130E-01 0.263E+00
RMM: 4 -0.162558117498E+04 -0.15776E+00 -0.56986E-02 2550 0.119E-01 0.309E+00
RMM: 5 -0.162544612704E+04 0.13505E+00 -0.37843E-02 2565 0.100E-01 0.222E+00
RMM: 6 -0.162523689473E+04 0.20923E+00 -0.17886E-02 2510 0.770E-02 0.571E-01
RMM: 7 -0.162523191570E+04 0.49790E-02 -0.76754E-03 2553 0.477E-02 0.306E-01
RMM: 8 -0.162523981181E+04 -0.78961E-02 -0.34432E-03 2514 0.316E-02 0.479E-01
RMM: 9 -0.162523181927E+04 0.79925E-02 -0.19890E-03 2506 0.245E-02 0.250E-01
RMM: 10 -0.162523068359E+04 0.11357E-02 -0.11246E-03 2487 0.207E-02 0.178E-01
RMM: 11 -0.162523076450E+04 -0.80905E-04 -0.78844E-04 2530 0.164E-02 0.160E-01
RMM: 12 -0.162523011550E+04 0.64900E-03 -0.35631E-04 2450 0.122E-02 0.642E-02
RMM: 13 -0.162523003629E+04 0.79210E-04 -0.10589E-04 2290 0.680E-03 0.361E-02
RMM: 14 -0.162523002303E+04 0.13257E-04 -0.45637E-05 1761 0.387E-03 0.241E-02
RMM: 15 -0.162523001407E+04 0.89593E-05 -0.17379E-05 1450 0.250E-03
3017 T= 1517. E= -.14737034E+04 F= -.16252300E+04 E0= -.16252288E+04 EK= 0.56296E+02 SP= 0.95E+02 SK= 0.11E-01
Information: wavefunction orthogonal band 1206 0.8805
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162598268055E+04 -0.75266E+00 -0.12535E+00 2422 0.783E-01 0.621E-01
RMM: 2 -0.162609738121E+04 -0.11470E+00 -0.35866E-01 2933 0.300E-01 0.155E+00
RMM: 3 -0.162615756228E+04 -0.60181E-01 -0.56110E-02 2600 0.132E-01 0.226E+00
RMM: 4 -0.162672157183E+04 -0.56401E+00 -0.56253E-02 2538 0.119E-01 0.416E+00
RMM: 5 -0.162605881204E+04 0.66276E+00 -0.31265E-02 2518 0.993E-02 0.121E+00
RMM: 6 -0.162602501892E+04 0.33793E-01 -0.11543E-02 2495 0.642E-02 0.491E-01
RMM: 7 -0.162602125738E+04 0.37615E-02 -0.36951E-03 2495 0.371E-02 0.341E-01
RMM: 8 -0.162602618214E+04 -0.49248E-02 -0.27652E-03 2574 0.270E-02 0.369E-01
RMM: 9 -0.162602132044E+04 0.48617E-02 -0.17612E-03 2559 0.217E-02 0.243E-01
RMM: 10 -0.162602021941E+04 0.11010E-02 -0.96860E-04 2505 0.192E-02 0.178E-01
RMM: 11 -0.162601983074E+04 0.38866E-03 -0.48552E-04 2451 0.146E-02 0.857E-02
RMM: 12 -0.162601979101E+04 0.39731E-04 -0.19647E-04 2355 0.918E-03 0.629E-02
RMM: 13 -0.162601967110E+04 0.11991E-03 -0.72586E-05 2210 0.528E-03 0.307E-02
RMM: 14 -0.162601965247E+04 0.18630E-04 -0.27967E-05 1614 0.324E-03 0.223E-02
RMM: 15 -0.162601964461E+04 0.78696E-05 -0.11921E-05 1376 0.218E-03
3018 T= 1533. E= -.14737230E+04 F= -.16260196E+04 E0= -.16260194E+04 EK= 0.56877E+02 SP= 0.95E+02 SK= 0.15E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162605118676E+04 -0.31534E-01 -0.13164E+00 2421 0.801E-01 0.616E-01
RMM: 2 -0.162619659358E+04 -0.14541E+00 -0.38058E-01 2923 0.310E-01 0.175E+00
RMM: 3 -0.162619414318E+04 0.24504E-02 -0.57883E-02 2626 0.134E-01 0.210E+00
RMM: 4 -0.162639112282E+04 -0.19698E+00 -0.48599E-02 2521 0.116E-01 0.277E+00
RMM: 5 -0.162628252139E+04 0.10860E+00 -0.32745E-02 2555 0.942E-02 0.209E+00
RMM: 6 -0.162609277133E+04 0.18975E+00 -0.13762E-02 2496 0.691E-02 0.370E-01
RMM: 7 -0.162609647053E+04 -0.36992E-02 -0.60629E-03 2573 0.424E-02 0.438E-01
RMM: 8 -0.162609824522E+04 -0.17747E-02 -0.33779E-03 2526 0.302E-02 0.463E-01
RMM: 9 -0.162609174565E+04 0.64996E-02 -0.17397E-03 2498 0.241E-02 0.237E-01
RMM: 10 -0.162609134933E+04 0.39632E-03 -0.10846E-03 2488 0.207E-02 0.180E-01
RMM: 11 -0.162609106042E+04 0.28891E-03 -0.57131E-04 2476 0.153E-02 0.124E-01
RMM: 12 -0.162609069254E+04 0.36788E-03 -0.20766E-04 2331 0.968E-03 0.526E-02
RMM: 13 -0.162609065428E+04 0.38263E-04 -0.69015E-05 2162 0.534E-03 0.303E-02
RMM: 14 -0.162609065225E+04 0.20326E-05 -0.30626E-05 1646 0.305E-03
3019 T= 1529. E= -.14737258E+04 F= -.16260907E+04 E0= -.16260904E+04 EK= 0.56725E+02 SP= 0.96E+02 SK= 0.19E-01
Information: wavefunction orthogonal band 1198 0.8940
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162538834910E+04 0.70231E+00 -0.13694E+00 2428 0.813E-01 0.602E-01
RMM: 2 -0.162559469263E+04 -0.20634E+00 -0.39381E-01 2908 0.318E-01 0.240E+00
RMM: 3 -0.162548311265E+04 0.11158E+00 -0.59149E-02 2592 0.137E-01 0.156E+00
RMM: 4 -0.162588228708E+04 -0.39917E+00 -0.49551E-02 2535 0.116E-01 0.352E+00
RMM: 5 -0.162546865885E+04 0.41363E+00 -0.23318E-02 2494 0.877E-02 0.931E-01
RMM: 6 -0.162543516258E+04 0.33496E-01 -0.94682E-03 2510 0.577E-02 0.392E-01
RMM: 7 -0.162543123179E+04 0.39308E-02 -0.40050E-03 2515 0.361E-02 0.365E-01
RMM: 8 -0.162543168283E+04 -0.45103E-03 -0.19964E-03 2464 0.273E-02 0.293E-01
RMM: 9 -0.162543528998E+04 -0.36072E-02 -0.23664E-03 2655 0.236E-02 0.391E-01
RMM: 10 -0.162543007074E+04 0.52192E-02 -0.17020E-03 2640 0.215E-02 0.171E-01
RMM: 11 -0.162542950807E+04 0.56267E-03 -0.54312E-04 2453 0.149E-02 0.106E-01
RMM: 12 -0.162542919155E+04 0.31652E-03 -0.17829E-04 2343 0.874E-03 0.525E-02
RMM: 13 -0.162542913907E+04 0.52483E-04 -0.55114E-05 2006 0.483E-03 0.292E-02
RMM: 14 -0.162542912424E+04 0.14827E-04 -0.22690E-05 1531 0.288E-03 0.168E-02
RMM: 15 -0.162542912283E+04 0.14159E-05 -0.84940E-06 1374 0.182E-03
3020 T= 1505. E= -.14737076E+04 F= -.16254291E+04 E0= -.16254291E+04 EK= 0.55837E+02 SP= 0.96E+02 SK= 0.22E-01
Information: wavefunction orthogonal band 1209 0.8672
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162423619273E+04 0.11929E+01 -0.13662E+00 2421 0.818E-01 0.570E-01
RMM: 2 -0.162427825308E+04 -0.42060E-01 -0.39336E-01 2930 0.318E-01 0.550E-01
RMM: 3 -0.162492112856E+04 -0.64288E+00 -0.74726E-02 2565 0.151E-01 0.494E+00
RMM: 4 -0.162434615899E+04 0.57497E+00 -0.35212E-02 2494 0.109E-01 0.104E+00
RMM: 5 -0.162434572235E+04 0.43664E-03 -0.14591E-02 2581 0.701E-02 0.144E+00
RMM: 6 -0.162428354184E+04 0.62181E-01 -0.73615E-03 2483 0.477E-02 0.520E-01
RMM: 7 -0.162427948902E+04 0.40528E-02 -0.41527E-03 2512 0.382E-02 0.355E-01
RMM: 8 -0.162428047226E+04 -0.98324E-03 -0.18295E-03 2479 0.257E-02 0.294E-01
RMM: 9 -0.162428212126E+04 -0.16490E-02 -0.18761E-03 2615 0.217E-02 0.354E-01
RMM: 10 -0.162427816584E+04 0.39554E-02 -0.16758E-03 2647 0.208E-02 0.186E-01
RMM: 11 -0.162427728370E+04 0.88214E-03 -0.70582E-04 2495 0.166E-02 0.926E-02
RMM: 12 -0.162427716494E+04 0.11876E-03 -0.23461E-04 2372 0.101E-02 0.751E-02
RMM: 13 -0.162427705993E+04 0.10501E-03 -0.69637E-05 2158 0.562E-03 0.283E-02
RMM: 14 -0.162427705459E+04 0.53370E-05 -0.23561E-05 1577 0.294E-03
3021 T= 1468. E= -.14736728E+04 F= -.16242771E+04 E0= -.16242764E+04 EK= 0.54474E+02 SP= 0.96E+02 SK= 0.20E-01
Information: wavefunction orthogonal band 1210 0.8472
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162302719398E+04 0.12499E+01 -0.13216E+00 2420 0.822E-01 0.599E-01
RMM: 2 -0.162308166015E+04 -0.54466E-01 -0.36560E-01 2925 0.312E-01 0.919E-01
RMM: 3 -0.162335196600E+04 -0.27031E+00 -0.57342E-02 2604 0.134E-01 0.333E+00
RMM: 4 -0.162309152064E+04 0.26045E+00 -0.19567E-02 2483 0.876E-02 0.787E-01
RMM: 5 -0.162310185881E+04 -0.10338E-01 -0.94202E-03 2599 0.538E-02 0.101E+00
RMM: 6 -0.162308056090E+04 0.21298E-01 -0.71134E-03 2576 0.423E-02 0.532E-01
RMM: 7 -0.162306676588E+04 0.13795E-01 -0.33397E-03 2498 0.334E-02 0.305E-01
RMM: 8 -0.162306717561E+04 -0.40973E-03 -0.20340E-03 2534 0.256E-02 0.265E-01
RMM: 9 -0.162307089513E+04 -0.37195E-02 -0.19057E-03 2622 0.224E-02 0.392E-01
RMM: 10 -0.162306597702E+04 0.49181E-02 -0.13283E-03 2608 0.194E-02 0.181E-01
RMM: 11 -0.162306517984E+04 0.79719E-03 -0.54707E-04 2478 0.149E-02 0.984E-02
RMM: 12 -0.162306503827E+04 0.14156E-03 -0.16804E-04 2301 0.896E-03 0.468E-02
RMM: 13 -0.162306501134E+04 0.26937E-04 -0.50591E-05 1863 0.440E-03 0.320E-02
RMM: 14 -0.162306499964E+04 0.11692E-04 -0.16050E-05 1434 0.258E-03 0.174E-02
RMM: 15 -0.162306499706E+04 0.25786E-05 -0.62266E-06 1329 0.153E-03
3022 T= 1431. E= -.14736336E+04 F= -.16230650E+04 E0= -.16230614E+04 EK= 0.53091E+02 SP= 0.96E+02 SK= 0.13E-01
Information: wavefunction orthogonal band 1204 0.8997
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162225393277E+04 0.81107E+00 -0.12971E+00 2420 0.822E-01 0.561E-01
RMM: 2 -0.162236078797E+04 -0.10686E+00 -0.35936E-01 2922 0.306E-01 0.173E+00
RMM: 3 -0.162236129005E+04 -0.50208E-03 -0.50180E-02 2634 0.127E-01 0.172E+00
RMM: 4 -0.162234447182E+04 0.16818E-01 -0.17483E-02 2644 0.755E-02 0.980E-01
RMM: 5 -0.162231341650E+04 0.31055E-01 -0.72381E-03 2526 0.465E-02 0.954E-01
RMM: 6 -0.162230043248E+04 0.12984E-01 -0.55070E-03 2529 0.404E-02 0.560E-01
RMM: 7 -0.162229203834E+04 0.83941E-02 -0.28783E-03 2497 0.325E-02 0.336E-01
RMM: 8 -0.162229221988E+04 -0.18154E-03 -0.20314E-03 2517 0.275E-02 0.278E-01
RMM: 9 -0.162229601436E+04 -0.37945E-02 -0.20104E-03 2622 0.241E-02 0.303E-01
RMM: 10 -0.162229215567E+04 0.38587E-02 -0.13388E-03 2609 0.183E-02 0.171E-01
RMM: 11 -0.162229077365E+04 0.13820E-02 -0.48812E-04 2472 0.136E-02 0.754E-02
RMM: 12 -0.162229066626E+04 0.10739E-03 -0.14262E-04 2299 0.775E-03 0.536E-02
RMM: 13 -0.162229060044E+04 0.65822E-04 -0.43678E-05 1788 0.425E-03 0.238E-02
RMM: 14 -0.162229059586E+04 0.45749E-05 -0.14014E-05 1414 0.236E-03
3023 T= 1407. E= -.14736053E+04 F= -.16222906E+04 E0= -.16222817E+04 EK= 0.52197E+02 SP= 0.96E+02 SK= 0.46E-02
Information: wavefunction orthogonal band 1210 0.8696
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162226411520E+04 0.26485E-01 -0.12084E+00 2421 0.790E-01 0.545E-01
RMM: 2 -0.162250029313E+04 -0.23618E+00 -0.35574E-01 2924 0.297E-01 0.275E+00
RMM: 3 -0.162232469911E+04 0.17559E+00 -0.50370E-02 2585 0.129E-01 0.116E+00
RMM: 4 -0.162237805681E+04 -0.53358E-01 -0.28585E-02 2623 0.886E-02 0.134E+00
RMM: 5 -0.162236876602E+04 0.92908E-02 -0.13222E-02 2495 0.636E-02 0.128E+00
RMM: 6 -0.162230842105E+04 0.60345E-01 -0.69192E-03 2523 0.437E-02 0.518E-01
RMM: 7 -0.162230384550E+04 0.45756E-02 -0.44566E-03 2555 0.375E-02 0.407E-01
RMM: 8 -0.162230970360E+04 -0.58581E-02 -0.32950E-03 2579 0.310E-02 0.481E-01
RMM: 9 -0.162230230626E+04 0.73973E-02 -0.22972E-03 2588 0.250E-02 0.309E-01
RMM: 10 -0.162229969129E+04 0.26150E-02 -0.10664E-03 2475 0.207E-02 0.115E-01
RMM: 11 -0.162229946092E+04 0.23037E-03 -0.31466E-04 2399 0.120E-02 0.775E-02
RMM: 12 -0.162229939991E+04 0.61009E-04 -0.10647E-04 2290 0.684E-03 0.406E-02
RMM: 13 -0.162229937962E+04 0.20289E-04 -0.40575E-05 1733 0.377E-03 0.234E-02
RMM: 14 -0.162229937272E+04 0.69006E-05 -0.14061E-05 1413 0.232E-03
3024 T= 1405. E= -.14736072E+04 F= -.16222994E+04 E0= -.16222854E+04 EK= 0.52139E+02 SP= 0.97E+02 SK= 0.26E-03
Information: wavefunction orthogonal band 1206 0.8985
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162304411928E+04 -0.74474E+00 -0.11466E+00 2421 0.753E-01 0.537E-01
RMM: 2 -0.162324980860E+04 -0.20569E+00 -0.35702E-01 2942 0.290E-01 0.249E+00
RMM: 3 -0.162309932380E+04 0.15048E+00 -0.45273E-02 2583 0.123E-01 0.107E+00
RMM: 4 -0.162339382333E+04 -0.29450E+00 -0.41812E-02 2551 0.103E-01 0.297E+00
RMM: 5 -0.162316901442E+04 0.22481E+00 -0.22767E-02 2524 0.813E-02 0.122E+00
RMM: 6 -0.162308238541E+04 0.86629E-01 -0.91979E-03 2499 0.564E-02 0.348E-01
RMM: 7 -0.162308709069E+04 -0.47053E-02 -0.53075E-03 2572 0.383E-02 0.489E-01
RMM: 8 -0.162308825900E+04 -0.11683E-02 -0.39920E-03 2591 0.322E-02 0.515E-01
RMM: 9 -0.162308014609E+04 0.81129E-02 -0.18805E-03 2506 0.260E-02 0.210E-01
RMM: 10 -0.162307970451E+04 0.44157E-03 -0.90963E-04 2467 0.192E-02 0.138E-01
RMM: 11 -0.162307949002E+04 0.21449E-03 -0.38177E-04 2422 0.130E-02 0.904E-02
RMM: 12 -0.162307935837E+04 0.13165E-03 -0.13791E-04 2303 0.762E-03 0.531E-02
RMM: 13 -0.162307931386E+04 0.44508E-04 -0.45877E-05 1758 0.420E-03 0.194E-02
RMM: 14 -0.162307930883E+04 0.50321E-05 -0.16809E-05 1469 0.245E-03
3025 T= 1426. E= -.14736362E+04 F= -.16230793E+04 E0= -.16230630E+04 EK= 0.52906E+02 SP= 0.97E+02 SK= 0.93E-03
Information: wavefunction orthogonal band 1202 0.8850
Information: wavefunction orthogonal band 1207 0.8822
Information: wavefunction orthogonal band 1209 0.8923
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162430721728E+04 -0.12279E+01 -0.10854E+00 2420 0.743E-01 0.557E-01
RMM: 2 -0.162440581434E+04 -0.98597E-01 -0.31643E-01 2933 0.281E-01 0.139E+00
RMM: 3 -0.162444188685E+04 -0.36073E-01 -0.43433E-02 2618 0.117E-01 0.222E+00
RMM: 4 -0.162445924675E+04 -0.17360E-01 -0.36687E-02 2541 0.987E-02 0.135E+00
RMM: 5 -0.162454242156E+04 -0.83175E-01 -0.22935E-02 2537 0.796E-02 0.228E+00
RMM: 6 -0.162434176363E+04 0.20066E+00 -0.98411E-03 2509 0.560E-02 0.434E-01
RMM: 7 -0.162434312081E+04 -0.13572E-02 -0.51913E-03 2538 0.414E-02 0.401E-01
RMM: 8 -0.162435144369E+04 -0.83229E-02 -0.35684E-03 2573 0.293E-02 0.573E-01
RMM: 9 -0.162433944611E+04 0.11998E-01 -0.19770E-03 2534 0.256E-02 0.209E-01
RMM: 10 -0.162433877156E+04 0.67454E-03 -0.10269E-03 2502 0.197E-02 0.144E-01
RMM: 11 -0.162433852995E+04 0.24161E-03 -0.42873E-04 2425 0.139E-02 0.855E-02
RMM: 12 -0.162433842449E+04 0.10546E-03 -0.15264E-04 2301 0.835E-03 0.518E-02
RMM: 13 -0.162433839996E+04 0.24528E-04 -0.52759E-05 1910 0.458E-03 0.346E-02
RMM: 14 -0.162433838117E+04 0.18786E-04 -0.21495E-05 1543 0.280E-03 0.172E-02
RMM: 15 -0.162433838032E+04 0.85057E-06 -0.79571E-06 1368 0.174E-03
3026 T= 1461. E= -.14736706E+04 F= -.16243384E+04 E0= -.16243227E+04 EK= 0.54212E+02 SP= 0.96E+02 SK= 0.38E-02
Information: wavefunction orthogonal band 1203 0.8928
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162565986250E+04 -0.13215E+01 -0.11555E+00 2420 0.770E-01 0.582E-01
RMM: 2 -0.162571931929E+04 -0.59457E-01 -0.32482E-01 2919 0.290E-01 0.909E-01
RMM: 3 -0.162592174468E+04 -0.20243E+00 -0.54604E-02 2558 0.131E-01 0.265E+00
RMM: 4 -0.162599867312E+04 -0.76928E-01 -0.46178E-02 2542 0.112E-01 0.387E+00
RMM: 5 -0.162587846056E+04 0.12021E+00 -0.26207E-02 2525 0.889E-02 0.180E+00
RMM: 6 -0.162570238325E+04 0.17608E+00 -0.11973E-02 2519 0.646E-02 0.550E-01
RMM: 7 -0.162569577416E+04 0.66091E-02 -0.65280E-03 2550 0.442E-02 0.367E-01
RMM: 8 -0.162570970761E+04 -0.13933E-01 -0.51631E-03 2599 0.356E-02 0.624E-01
RMM: 9 -0.162569296309E+04 0.16745E-01 -0.22178E-03 2488 0.274E-02 0.188E-01
RMM: 10 -0.162569308435E+04 -0.12126E-03 -0.12643E-03 2508 0.217E-02 0.162E-01
RMM: 11 -0.162569285782E+04 0.22653E-03 -0.57941E-04 2439 0.162E-02 0.117E-01
RMM: 12 -0.162569272698E+04 0.13083E-03 -0.26447E-04 2364 0.102E-02 0.707E-02
RMM: 13 -0.162569262579E+04 0.10120E-03 -0.79694E-05 2182 0.565E-03 0.248E-02
RMM: 14 -0.162569261520E+04 0.10588E-04 -0.32823E-05 1650 0.309E-03 0.210E-02
RMM: 15 -0.162569260937E+04 0.58295E-05 -0.11262E-05 1380 0.202E-03
3027 T= 1500. E= -.14736938E+04 F= -.16256926E+04 E0= -.16256787E+04 EK= 0.55661E+02 SP= 0.96E+02 SK= 0.52E-02
Information: wavefunction orthogonal band 1210 0.8985
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162684873256E+04 -0.11561E+01 -0.11962E+00 2421 0.781E-01 0.588E-01
RMM: 2 -0.162688173127E+04 -0.32999E-01 -0.33653E-01 2941 0.295E-01 0.390E-01
RMM: 3 -0.162745119824E+04 -0.56947E+00 -0.70964E-02 2555 0.146E-01 0.372E+00
RMM: 4 -0.162696092274E+04 0.49028E+00 -0.29034E-02 2470 0.100E-01 0.217E+00
RMM: 5 -0.162702032128E+04 -0.59399E-01 -0.19430E-02 2542 0.773E-02 0.203E+00
RMM: 6 -0.162689134086E+04 0.12898E+00 -0.94127E-03 2536 0.548E-02 0.422E-01
RMM: 7 -0.162688913036E+04 0.22105E-02 -0.45244E-03 2517 0.386E-02 0.384E-01
RMM: 8 -0.162689322628E+04 -0.40959E-02 -0.32585E-03 2567 0.293E-02 0.567E-01
RMM: 9 -0.162688426631E+04 0.89600E-02 -0.17212E-03 2514 0.231E-02 0.219E-01
RMM: 10 -0.162688408155E+04 0.18475E-03 -0.12431E-03 2531 0.214E-02 0.196E-01
RMM: 11 -0.162688355936E+04 0.52219E-03 -0.72592E-04 2507 0.168E-02 0.130E-01
RMM: 12 -0.162688327092E+04 0.28844E-03 -0.26160E-04 2328 0.107E-02 0.626E-02
RMM: 13 -0.162688320833E+04 0.62592E-04 -0.77343E-05 2211 0.583E-03 0.292E-02
RMM: 14 -0.162688320913E+04 -0.79595E-06 -0.25679E-05 1595 0.296E-03
3028 T= 1536. E= -.14737024E+04 F= -.16268832E+04 E0= -.16268727E+04 EK= 0.56964E+02 SP= 0.96E+02 SK= 0.39E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162779562242E+04 -0.91241E+00 -0.12669E+00 2423 0.789E-01 0.629E-01
RMM: 2 -0.162787402791E+04 -0.78405E-01 -0.38550E-01 2940 0.307E-01 0.106E+00
RMM: 3 -0.162804213263E+04 -0.16810E+00 -0.54869E-02 2599 0.130E-01 0.266E+00
RMM: 4 -0.162849771305E+04 -0.45558E+00 -0.60081E-02 2588 0.118E-01 0.423E+00
RMM: 5 -0.162791669204E+04 0.58102E+00 -0.35235E-02 2539 0.103E-01 0.185E+00
RMM: 6 -0.162783795209E+04 0.78740E-01 -0.14372E-02 2498 0.714E-02 0.399E-01
RMM: 7 -0.162783930895E+04 -0.13569E-02 -0.67189E-03 2576 0.442E-02 0.361E-01
RMM: 8 -0.162784631853E+04 -0.70096E-02 -0.38162E-03 2530 0.322E-02 0.416E-01
RMM: 9 -0.162783778001E+04 0.85385E-02 -0.23448E-03 2538 0.259E-02 0.279E-01
RMM: 10 -0.162783556548E+04 0.22145E-02 -0.12639E-03 2501 0.215E-02 0.185E-01
RMM: 11 -0.162783535804E+04 0.20744E-03 -0.55627E-04 2443 0.158E-02 0.120E-01
RMM: 12 -0.162783516877E+04 0.18927E-03 -0.25631E-04 2352 0.103E-02 0.856E-02
RMM: 13 -0.162783504502E+04 0.12375E-03 -0.90183E-05 2272 0.616E-03 0.351E-02
RMM: 14 -0.162783502106E+04 0.23955E-04 -0.31360E-05 1635 0.343E-03 0.192E-02
RMM: 15 -0.162783501678E+04 0.42763E-05 -0.11607E-05 1383 0.205E-03
3029 T= 1563. E= -.14737093E+04 F= -.16278350E+04 E0= -.16278315E+04 EK= 0.57998E+02 SP= 0.96E+02 SK= 0.12E-02
Information: wavefunction orthogonal band 1205 0.8638
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162846615386E+04 -0.63113E+00 -0.13167E+00 2425 0.793E-01 0.592E-01
RMM: 2 -0.162854677857E+04 -0.80625E-01 -0.41782E-01 2943 0.312E-01 0.983E-01
RMM: 3 -0.162871212673E+04 -0.16535E+00 -0.57038E-02 2603 0.133E-01 0.258E+00
RMM: 4 -0.162883958762E+04 -0.12746E+00 -0.45639E-02 2587 0.108E-01 0.289E+00
RMM: 5 -0.162864883803E+04 0.19075E+00 -0.29091E-02 2535 0.917E-02 0.255E+00
RMM: 6 -0.162851228623E+04 0.13655E+00 -0.18270E-02 2544 0.778E-02 0.463E-01
RMM: 7 -0.162851604816E+04 -0.37619E-02 -0.54845E-03 2535 0.438E-02 0.434E-01
RMM: 8 -0.162851844274E+04 -0.23946E-02 -0.38716E-03 2545 0.318E-02 0.442E-01
RMM: 9 -0.162850980224E+04 0.86405E-02 -0.18203E-03 2486 0.251E-02 0.205E-01
RMM: 10 -0.162850929364E+04 0.50860E-03 -0.99208E-04 2472 0.197E-02 0.139E-01
RMM: 11 -0.162850916850E+04 0.12514E-03 -0.47356E-04 2435 0.147E-02 0.928E-02
RMM: 12 -0.162850906320E+04 0.10530E-03 -0.22486E-04 2377 0.900E-03 0.715E-02
RMM: 13 -0.162850890797E+04 0.15523E-03 -0.76880E-05 2185 0.554E-03 0.289E-02
RMM: 14 -0.162850888932E+04 0.18651E-04 -0.27554E-05 1595 0.312E-03 0.166E-02
RMM: 15 -0.162850888922E+04 0.99186E-07 -0.10129E-05 1375 0.195E-03
3030 T= 1582. E= -.14737244E+04 F= -.16285089E+04 E0= -.16285167E+04 EK= 0.58687E+02 SP= 0.96E+02 SK= 0.27E-04
Information: wavefunction orthogonal band 1194 0.8986
Information: wavefunction orthogonal band 1208 0.8766
Information: wavefunction orthogonal band 1209 0.8893
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162877168472E+04 -0.26280E+00 -0.12846E+00 2424 0.793E-01 0.604E-01
RMM: 2 -0.162883417618E+04 -0.62491E-01 -0.40382E-01 2952 0.307E-01 0.819E-01
RMM: 3 -0.162916717250E+04 -0.33300E+00 -0.61199E-02 2624 0.135E-01 0.384E+00
RMM: 4 -0.162894236214E+04 0.22481E+00 -0.41726E-02 2516 0.112E-01 0.149E+00
RMM: 5 -0.162898640992E+04 -0.44048E-01 -0.21974E-02 2520 0.816E-02 0.208E+00
RMM: 6 -0.162881469082E+04 0.17172E+00 -0.88861E-03 2496 0.540E-02 0.347E-01
RMM: 7 -0.162881683109E+04 -0.21403E-02 -0.45560E-03 2545 0.393E-02 0.374E-01
RMM: 8 -0.162882298132E+04 -0.61502E-02 -0.30301E-03 2553 0.291E-02 0.477E-01
RMM: 9 -0.162881456386E+04 0.84175E-02 -0.19109E-03 2532 0.240E-02 0.238E-01
RMM: 10 -0.162881414962E+04 0.41424E-03 -0.11856E-03 2527 0.206E-02 0.209E-01
RMM: 11 -0.162881355092E+04 0.59870E-03 -0.50781E-04 2436 0.150E-02 0.112E-01
RMM: 12 -0.162881329913E+04 0.25179E-03 -0.17607E-04 2304 0.874E-03 0.674E-02
RMM: 13 -0.162881323069E+04 0.68441E-04 -0.59977E-05 2007 0.489E-03 0.289E-02
RMM: 14 -0.162881321785E+04 0.12842E-04 -0.22622E-05 1562 0.282E-03 0.168E-02
RMM: 15 -0.162881321454E+04 0.33060E-05 -0.94870E-06 1373 0.185E-03
3031 T= 1589. E= -.14737362E+04 F= -.16288132E+04 E0= -.16288335E+04 EK= 0.58931E+02 SP= 0.96E+02 SK= 0.27E-02
Information: wavefunction orthogonal band 1210 0.8891
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162861139792E+04 0.20182E+00 -0.12967E+00 2423 0.805E-01 0.605E-01
RMM: 2 -0.162873871673E+04 -0.12732E+00 -0.38319E-01 2925 0.309E-01 0.156E+00
RMM: 3 -0.162876299993E+04 -0.24283E-01 -0.55379E-02 2636 0.131E-01 0.225E+00
RMM: 4 -0.162890245786E+04 -0.13946E+00 -0.44975E-02 2546 0.109E-01 0.226E+00
RMM: 5 -0.162884193715E+04 0.60521E-01 -0.30583E-02 2558 0.895E-02 0.208E+00
RMM: 6 -0.162865395689E+04 0.18798E+00 -0.13440E-02 2501 0.669E-02 0.447E-01
RMM: 7 -0.162865771557E+04 -0.37587E-02 -0.75795E-03 2563 0.465E-02 0.460E-01
RMM: 8 -0.162866121910E+04 -0.35035E-02 -0.47769E-03 2560 0.355E-02 0.524E-01
RMM: 9 -0.162865221925E+04 0.89998E-02 -0.28354E-03 2539 0.295E-02 0.234E-01
RMM: 10 -0.162865117450E+04 0.10448E-02 -0.10985E-03 2439 0.219E-02 0.166E-01
RMM: 11 -0.162865103311E+04 0.14138E-03 -0.51682E-04 2427 0.153E-02 0.109E-01
RMM: 12 -0.162865083711E+04 0.19600E-03 -0.21692E-04 2377 0.926E-03 0.665E-02
RMM: 13 -0.162865067328E+04 0.16383E-03 -0.76174E-05 2203 0.553E-03 0.285E-02
RMM: 14 -0.162865065517E+04 0.18108E-04 -0.28284E-05 1619 0.313E-03 0.163E-02
RMM: 15 -0.162865065089E+04 0.42730E-05 -0.11355E-05 1382 0.206E-03
3032 T= 1580. E= -.14737379E+04 F= -.16286507E+04 E0= -.16286796E+04 EK= 0.58632E+02 SP= 0.96E+02 SK= 0.98E-02
Information: wavefunction orthogonal band 1207 0.8986
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162804899332E+04 0.60166E+00 -0.13649E+00 2422 0.826E-01 0.618E-01
RMM: 2 -0.162815365409E+04 -0.10466E+00 -0.37114E-01 2918 0.316E-01 0.147E+00
RMM: 3 -0.162820475938E+04 -0.51105E-01 -0.57797E-02 2634 0.134E-01 0.218E+00
RMM: 4 -0.162858602264E+04 -0.38126E+00 -0.49341E-02 2574 0.111E-01 0.347E+00
RMM: 5 -0.162811432814E+04 0.47169E+00 -0.27056E-02 2514 0.913E-02 0.101E+00
RMM: 6 -0.162809658750E+04 0.17741E-01 -0.10396E-02 2522 0.596E-02 0.558E-01
RMM: 7 -0.162809014917E+04 0.64383E-02 -0.48003E-03 2525 0.390E-02 0.410E-01
RMM: 8 -0.162808949566E+04 0.65351E-03 -0.27472E-03 2499 0.309E-02 0.268E-01
RMM: 9 -0.162810009435E+04 -0.10599E-01 -0.36487E-03 2694 0.286E-02 0.433E-01
RMM: 10 -0.162808799886E+04 0.12095E-01 -0.19970E-03 2613 0.229E-02 0.179E-01
RMM: 11 -0.162808734352E+04 0.65534E-03 -0.66876E-04 2459 0.167E-02 0.853E-02
RMM: 12 -0.162808728830E+04 0.55221E-04 -0.24699E-04 2380 0.101E-02 0.709E-02
RMM: 13 -0.162808716827E+04 0.12003E-03 -0.78998E-05 2219 0.569E-03 0.288E-02
RMM: 14 -0.162808714767E+04 0.20598E-04 -0.27873E-05 1620 0.312E-03 0.153E-02
RMM: 15 -0.162808714819E+04 -0.51767E-06 -0.10262E-05 1380 0.194E-03
3033 T= 1560. E= -.14737144E+04 F= -.16280871E+04 E0= -.16281185E+04 EK= 0.57882E+02 SP= 0.96E+02 SK= 0.19E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162747142459E+04 0.61572E+00 -0.15125E+00 2420 0.870E-01 0.597E-01
RMM: 2 -0.162756554109E+04 -0.94117E-01 -0.41065E-01 2921 0.332E-01 0.145E+00
RMM: 3 -0.162764727765E+04 -0.81737E-01 -0.60302E-02 2624 0.138E-01 0.232E+00
RMM: 4 -0.162771337573E+04 -0.66098E-01 -0.43392E-02 2622 0.104E-01 0.173E+00
RMM: 5 -0.162760601907E+04 0.10736E+00 -0.19985E-02 2513 0.764E-02 0.178E+00
RMM: 6 -0.162751840925E+04 0.87610E-01 -0.11699E-02 2528 0.609E-02 0.504E-01
RMM: 7 -0.162751571646E+04 0.26928E-02 -0.50145E-03 2549 0.397E-02 0.373E-01
RMM: 8 -0.162753235889E+04 -0.16642E-01 -0.51421E-03 2628 0.349E-02 0.555E-01
RMM: 9 -0.162751487687E+04 0.17482E-01 -0.32139E-03 2590 0.304E-02 0.246E-01
RMM: 10 -0.162751373166E+04 0.11452E-02 -0.14698E-03 2490 0.241E-02 0.145E-01
RMM: 11 -0.162751345554E+04 0.27612E-03 -0.58704E-04 2424 0.164E-02 0.845E-02
RMM: 12 -0.162751334713E+04 0.10841E-03 -0.18406E-04 2347 0.929E-03 0.554E-02
RMM: 13 -0.162751330639E+04 0.40741E-04 -0.75468E-05 2169 0.512E-03 0.348E-02
RMM: 14 -0.162751328652E+04 0.19867E-04 -0.23745E-05 1557 0.298E-03 0.161E-02
RMM: 15 -0.162751328588E+04 0.63615E-06 -0.10321E-05 1375 0.197E-03
3034 T= 1539. E= -.14736723E+04 F= -.16275133E+04 E0= -.16275433E+04 EK= 0.57086E+02 SP= 0.97E+02 SK= 0.27E-01
Information: wavefunction orthogonal band 1209 0.8941
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162742857598E+04 0.84711E-01 -0.15517E+00 2421 0.881E-01 0.600E-01
RMM: 2 -0.162762154241E+04 -0.19297E+00 -0.45401E-01 2933 0.338E-01 0.236E+00
RMM: 3 -0.162751537065E+04 0.10617E+00 -0.61118E-02 2616 0.141E-01 0.138E+00
RMM: 4 -0.162764012756E+04 -0.12476E+00 -0.34608E-02 2536 0.104E-01 0.234E+00
RMM: 5 -0.162753645442E+04 0.10367E+00 -0.17585E-02 2507 0.738E-02 0.998E-01
RMM: 6 -0.162747974731E+04 0.56707E-01 -0.75138E-03 2526 0.496E-02 0.366E-01
RMM: 7 -0.162747649814E+04 0.32492E-02 -0.31079E-03 2468 0.348E-02 0.413E-01
RMM: 8 -0.162747645828E+04 0.39858E-04 -0.22468E-03 2506 0.290E-02 0.275E-01
RMM: 9 -0.162748320849E+04 -0.67502E-02 -0.25751E-03 2659 0.250E-02 0.414E-01
RMM: 10 -0.162747494859E+04 0.82599E-02 -0.14657E-03 2576 0.217E-02 0.137E-01
RMM: 11 -0.162747464405E+04 0.30454E-03 -0.42626E-04 2429 0.135E-02 0.703E-02
RMM: 12 -0.162747459137E+04 0.52685E-04 -0.13899E-04 2341 0.753E-03 0.411E-02
RMM: 13 -0.162747454877E+04 0.42595E-04 -0.52903E-05 1909 0.415E-03 0.274E-02
RMM: 14 -0.162747453660E+04 0.12172E-04 -0.18164E-05 1470 0.256E-03 0.168E-02
RMM: 15 -0.162747453292E+04 0.36749E-05 -0.87906E-06 1376 0.177E-03
3035 T= 1530. E= -.14736552E+04 F= -.16274745E+04 E0= -.16275025E+04 EK= 0.56766E+02 SP= 0.97E+02 SK= 0.34E-01
Information: wavefunction orthogonal band 1201 0.8921
Information: wavefunction orthogonal band 1204 0.8959
Information: wavefunction orthogonal band 1205 0.8937
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162813749206E+04 -0.66296E+00 -0.14370E+00 2421 0.848E-01 0.592E-01
RMM: 2 -0.162837797185E+04 -0.24048E+00 -0.42344E-01 2929 0.324E-01 0.273E+00
RMM: 3 -0.162820945546E+04 0.16852E+00 -0.59988E-02 2602 0.139E-01 0.117E+00
RMM: 4 -0.162857884157E+04 -0.36939E+00 -0.43676E-02 2547 0.109E-01 0.331E+00
RMM: 5 -0.162819196321E+04 0.38688E+00 -0.20092E-02 2479 0.819E-02 0.510E-01
RMM: 6 -0.162818902007E+04 0.29431E-02 -0.73590E-03 2560 0.498E-02 0.405E-01
RMM: 7 -0.162818389470E+04 0.51254E-02 -0.37431E-03 2537 0.338E-02 0.393E-01
RMM: 8 -0.162818420936E+04 -0.31465E-03 -0.25661E-03 2536 0.288E-02 0.329E-01
RMM: 9 -0.162818476017E+04 -0.55081E-03 -0.21807E-03 2619 0.235E-02 0.339E-01
RMM: 10 -0.162818067596E+04 0.40842E-02 -0.12105E-03 2540 0.201E-02 0.165E-01
RMM: 11 -0.162818026595E+04 0.41001E-03 -0.41392E-04 2421 0.136E-02 0.835E-02
RMM: 12 -0.162818016737E+04 0.98585E-04 -0.12976E-04 2299 0.758E-03 0.450E-02
RMM: 13 -0.162818013824E+04 0.29132E-04 -0.65056E-05 2040 0.420E-03 0.340E-02
RMM: 14 -0.162818011225E+04 0.25989E-04 -0.21088E-05 1518 0.284E-03 0.171E-02
RMM: 15 -0.162818010976E+04 0.24906E-05 -0.91962E-06 1377 0.191E-03
3036 T= 1540. E= -.14736668E+04 F= -.16281801E+04 E0= -.16282068E+04 EK= 0.57134E+02 SP= 0.97E+02 SK= 0.41E-01
Information: wavefunction orthogonal band 1210 0.8802
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162939678732E+04 -0.12167E+01 -0.13816E+00 2421 0.839E-01 0.645E-01
RMM: 2 -0.162951034896E+04 -0.11356E+00 -0.38548E-01 2937 0.313E-01 0.157E+00
RMM: 3 -0.162957168545E+04 -0.61336E-01 -0.58790E-02 2606 0.136E-01 0.226E+00
RMM: 4 -0.162998958277E+04 -0.41790E+00 -0.60100E-02 2632 0.113E-01 0.328E+00
RMM: 5 -0.162948789540E+04 0.50169E+00 -0.30880E-02 2527 0.946E-02 0.131E+00
RMM: 6 -0.162944000836E+04 0.47887E-01 -0.13809E-02 2526 0.650E-02 0.467E-01
RMM: 7 -0.162943994759E+04 0.60775E-04 -0.67846E-03 2621 0.414E-02 0.349E-01
RMM: 8 -0.162944744003E+04 -0.74924E-02 -0.35461E-03 2534 0.315E-02 0.426E-01
RMM: 9 -0.162943747302E+04 0.99670E-02 -0.20987E-03 2519 0.249E-02 0.230E-01
RMM: 10 -0.162943646832E+04 0.10047E-02 -0.11274E-03 2489 0.212E-02 0.155E-01
RMM: 11 -0.162943629633E+04 0.17199E-03 -0.55627E-04 2450 0.157E-02 0.111E-01
RMM: 12 -0.162943611747E+04 0.17886E-03 -0.22406E-04 2366 0.987E-03 0.763E-02
RMM: 13 -0.162943600232E+04 0.11515E-03 -0.73419E-05 2188 0.587E-03 0.247E-02
RMM: 14 -0.162943599646E+04 0.58585E-05 -0.31112E-05 1639 0.320E-03
3037 T= 1563. E= -.14736921E+04 F= -.16294360E+04 E0= -.16294616E+04 EK= 0.57996E+02 SP= 0.98E+02 SK= 0.54E-01
Information: wavefunction orthogonal band 1210 0.8790
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163079532402E+04 -0.13593E+01 -0.13621E+00 2420 0.841E-01 0.683E-01
RMM: 2 -0.163084986803E+04 -0.54544E-01 -0.36807E-01 2923 0.310E-01 0.911E-01
RMM: 3 -0.163131990660E+04 -0.47004E+00 -0.75672E-02 2548 0.152E-01 0.408E+00
RMM: 4 -0.163120265069E+04 0.11726E+00 -0.51591E-02 2561 0.120E-01 0.281E+00
RMM: 5 -0.163089832635E+04 0.30432E+00 -0.23542E-02 2504 0.889E-02 0.145E+00
RMM: 6 -0.163084698041E+04 0.51346E-01 -0.14268E-02 2530 0.659E-02 0.559E-01
RMM: 7 -0.163083507497E+04 0.11905E-01 -0.46979E-03 2488 0.413E-02 0.359E-01
RMM: 8 -0.163084279284E+04 -0.77179E-02 -0.35121E-03 2538 0.319E-02 0.496E-01
RMM: 9 -0.163083450975E+04 0.82831E-02 -0.20308E-03 2531 0.244E-02 0.234E-01
RMM: 10 -0.163083392542E+04 0.58433E-03 -0.11628E-03 2494 0.215E-02 0.193E-01
RMM: 11 -0.163083372926E+04 0.19616E-03 -0.73725E-04 2488 0.176E-02 0.142E-01
RMM: 12 -0.163083353553E+04 0.19373E-03 -0.31590E-04 2400 0.118E-02 0.768E-02
RMM: 13 -0.163083343939E+04 0.96143E-04 -0.99651E-05 2287 0.672E-03 0.331E-02
RMM: 14 -0.163083343448E+04 0.49103E-05 -0.43827E-05 1760 0.362E-03
3038 T= 1588. E= -.14737287E+04 F= -.16308334E+04 E0= -.16308573E+04 EK= 0.58922E+02 SP= 0.98E+02 SK= 0.75E-01
Information: wavefunction orthogonal band 1205 0.8919
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163182311711E+04 -0.98968E+00 -0.14115E+00 2422 0.856E-01 0.690E-01
RMM: 2 -0.163187587651E+04 -0.52759E-01 -0.38249E-01 2912 0.317E-01 0.801E-01
RMM: 3 -0.163233478895E+04 -0.45891E+00 -0.94226E-02 2512 0.172E-01 0.376E+00
RMM: 4 -0.163208428881E+04 0.25050E+00 -0.56746E-02 2537 0.123E-01 0.181E+00
RMM: 5 -0.163205735097E+04 0.26938E-01 -0.25547E-02 2501 0.910E-02 0.266E+00
RMM: 6 -0.163188050292E+04 0.17685E+00 -0.11962E-02 2533 0.618E-02 0.813E-01
RMM: 7 -0.163186483895E+04 0.15664E-01 -0.72739E-03 2531 0.490E-02 0.332E-01
RMM: 8 -0.163187969410E+04 -0.14855E-01 -0.49036E-03 2587 0.342E-02 0.528E-01
RMM: 9 -0.163186324968E+04 0.16444E-01 -0.25472E-03 2529 0.274E-02 0.192E-01
RMM: 10 -0.163186310652E+04 0.14316E-03 -0.10585E-03 2447 0.211E-02 0.156E-01
RMM: 11 -0.163186303669E+04 0.69825E-04 -0.61831E-04 2465 0.166E-02 0.120E-01
RMM: 12 -0.163186284483E+04 0.19186E-03 -0.26717E-04 2428 0.104E-02 0.759E-02
RMM: 13 -0.163186271567E+04 0.12917E-03 -0.94351E-05 2289 0.618E-03 0.338E-02
RMM: 14 -0.163186270646E+04 0.92022E-05 -0.41846E-05 1721 0.357E-03
3039 T= 1601. E= -.14737458E+04 F= -.16318627E+04 E0= -.16318833E+04 EK= 0.59408E+02 SP= 0.99E+02 SK= 0.11E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163216704334E+04 -0.30433E+00 -0.14935E+00 2421 0.870E-01 0.698E-01
RMM: 2 -0.163229740579E+04 -0.13036E+00 -0.42855E-01 2929 0.328E-01 0.169E+00
RMM: 3 -0.163240643869E+04 -0.10903E+00 -0.68589E-02 2569 0.147E-01 0.269E+00
RMM: 4 -0.163306141644E+04 -0.65498E+00 -0.74313E-02 2600 0.129E-01 0.427E+00
RMM: 5 -0.163224900592E+04 0.81241E+00 -0.39903E-02 2535 0.109E-01 0.117E+00
RMM: 6 -0.163221951317E+04 0.29493E-01 -0.15912E-02 2519 0.708E-02 0.667E-01
RMM: 7 -0.163221441132E+04 0.51018E-02 -0.56247E-03 2546 0.429E-02 0.417E-01
RMM: 8 -0.163222055422E+04 -0.61429E-02 -0.35111E-03 2538 0.314E-02 0.415E-01
RMM: 9 -0.163221267594E+04 0.78783E-02 -0.19601E-03 2508 0.237E-02 0.226E-01
RMM: 10 -0.163221163549E+04 0.10405E-02 -0.13498E-03 2514 0.227E-02 0.189E-01
RMM: 11 -0.163221134717E+04 0.28832E-03 -0.80164E-04 2495 0.180E-02 0.114E-01
RMM: 12 -0.163221105435E+04 0.29282E-03 -0.30102E-04 2429 0.111E-02 0.882E-02
RMM: 13 -0.163221086626E+04 0.18810E-03 -0.95757E-05 2283 0.645E-03 0.367E-02
RMM: 14 -0.163221084490E+04 0.21359E-04 -0.44066E-05 1734 0.388E-03 0.241E-02
RMM: 15 -0.163221084279E+04 0.21054E-05 -0.19573E-05 1483 0.264E-03
3040 T= 1594. E= -.14737471E+04 F= -.16322108E+04 E0= -.16322263E+04 EK= 0.59129E+02 SP= 0.99E+02 SK= 0.14E+00
Information: wavefunction orthogonal band 1200 0.8830
Information: wavefunction orthogonal band 1201 0.8996
Information: wavefunction orthogonal band 1207 0.8952
Information: wavefunction orthogonal band 1209 0.8769
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163181460507E+04 0.39624E+00 -0.14204E+00 2420 0.862E-01 0.643E-01
RMM: 2 -0.163197773147E+04 -0.16313E+00 -0.38636E-01 2912 0.322E-01 0.204E+00
RMM: 3 -0.163195407910E+04 0.23652E-01 -0.60709E-02 2587 0.139E-01 0.205E+00
RMM: 4 -0.163246059613E+04 -0.50652E+00 -0.58680E-02 2556 0.120E-01 0.365E+00
RMM: 5 -0.163189080912E+04 0.56979E+00 -0.28879E-02 2501 0.952E-02 0.974E-01
RMM: 6 -0.163186178391E+04 0.29025E-01 -0.12204E-02 2533 0.627E-02 0.549E-01
RMM: 7 -0.163185705245E+04 0.47315E-02 -0.39003E-03 2465 0.377E-02 0.400E-01
RMM: 8 -0.163185433742E+04 0.27150E-02 -0.19265E-03 2505 0.264E-02 0.200E-01
RMM: 9 -0.163185921037E+04 -0.48729E-02 -0.20679E-03 2585 0.249E-02 0.359E-01
RMM: 10 -0.163185624565E+04 0.29647E-02 -0.17427E-03 2650 0.210E-02 0.280E-01
RMM: 11 -0.163185424039E+04 0.20053E-02 -0.74051E-04 2501 0.168E-02 0.118E-01
RMM: 12 -0.163185400725E+04 0.23314E-03 -0.26696E-04 2364 0.105E-02 0.705E-02
RMM: 13 -0.163185391200E+04 0.95247E-04 -0.78191E-05 2181 0.583E-03 0.300E-02
RMM: 14 -0.163185390424E+04 0.77638E-05 -0.36226E-05 1688 0.346E-03
3041 T= 1566. E= -.14737293E+04 F= -.16318539E+04 E0= -.16318643E+04 EK= 0.58082E+02 SP= 0.10E+03 SK= 0.18E+00
Information: wavefunction orthogonal band 1210 0.8992
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163097250170E+04 0.88141E+00 -0.13280E+00 2420 0.846E-01 0.609E-01
RMM: 2 -0.163108455945E+04 -0.11206E+00 -0.33644E-01 2898 0.310E-01 0.153E+00
RMM: 3 -0.163114284356E+04 -0.58284E-01 -0.55717E-02 2597 0.132E-01 0.231E+00
RMM: 4 -0.163137754430E+04 -0.23470E+00 -0.53898E-02 2530 0.119E-01 0.327E+00
RMM: 5 -0.163112825236E+04 0.24929E+00 -0.31576E-02 2539 0.947E-02 0.135E+00
RMM: 6 -0.163101903654E+04 0.10922E+00 -0.13541E-02 2503 0.667E-02 0.621E-01
RMM: 7 -0.163100868348E+04 0.10353E-01 -0.56369E-03 2492 0.446E-02 0.318E-01
RMM: 8 -0.163101201256E+04 -0.33291E-02 -0.26361E-03 2517 0.291E-02 0.382E-01
RMM: 9 -0.163100950606E+04 0.25065E-02 -0.19676E-03 2556 0.230E-02 0.283E-01
RMM: 10 -0.163100708581E+04 0.24202E-02 -0.12810E-03 2522 0.216E-02 0.168E-01
RMM: 11 -0.163100690767E+04 0.17814E-03 -0.56816E-04 2452 0.156E-02 0.135E-01
RMM: 12 -0.163100669549E+04 0.21218E-03 -0.22514E-04 2324 0.102E-02 0.633E-02
RMM: 13 -0.163100662889E+04 0.66595E-04 -0.74916E-05 2206 0.574E-03 0.307E-02
RMM: 14 -0.163100661896E+04 0.99320E-05 -0.29154E-05 1625 0.328E-03
3042 T= 1523. E= -.14736959E+04 F= -.16310066E+04 E0= -.16310153E+04 EK= 0.56513E+02 SP= 0.10E+03 SK= 0.20E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162998604347E+04 0.10206E+01 -0.13314E+00 2420 0.841E-01 0.566E-01
RMM: 2 -0.163002914468E+04 -0.43101E-01 -0.33916E-01 2914 0.309E-01 0.590E-01
RMM: 3 -0.163035301152E+04 -0.32387E+00 -0.67170E-02 2553 0.142E-01 0.289E+00
RMM: 4 -0.163014753297E+04 0.20548E+00 -0.36620E-02 2498 0.105E-01 0.146E+00
RMM: 5 -0.163022958163E+04 -0.82049E-01 -0.20750E-02 2584 0.761E-02 0.282E+00
RMM: 6 -0.163002522721E+04 0.20435E+00 -0.92958E-03 2474 0.560E-02 0.524E-01
RMM: 7 -0.163002230791E+04 0.29193E-02 -0.57058E-03 2521 0.450E-02 0.299E-01
RMM: 8 -0.163002672954E+04 -0.44216E-02 -0.26773E-03 2529 0.290E-02 0.384E-01
RMM: 9 -0.163002370740E+04 0.30221E-02 -0.19501E-03 2574 0.227E-02 0.297E-01
RMM: 10 -0.163002154174E+04 0.21657E-02 -0.12588E-03 2530 0.213E-02 0.190E-01
RMM: 11 -0.163002142002E+04 0.12172E-03 -0.74664E-04 2528 0.168E-02 0.120E-01
RMM: 12 -0.163002102543E+04 0.39459E-03 -0.27374E-04 2416 0.104E-02 0.577E-02
RMM: 13 -0.163002095160E+04 0.73831E-04 -0.83035E-05 2225 0.591E-03 0.334E-02
RMM: 14 -0.163002093142E+04 0.20178E-04 -0.30182E-05 1616 0.317E-03 0.210E-02
RMM: 15 -0.163002092061E+04 0.10816E-04 -0.12126E-05 1379 0.210E-03 0.129E-02
RMM: 16 -0.163002091903E+04 0.15841E-05 -0.57350E-06 1352 0.149E-03
3043 T= 1477. E= -.14736663E+04 F= -.16300209E+04 E0= -.16300312E+04 EK= 0.54802E+02 SP= 0.10E+03 SK= 0.20E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162922871734E+04 0.79220E+00 -0.13672E+00 2421 0.841E-01 0.569E-01
RMM: 2 -0.162934347105E+04 -0.11475E+00 -0.37140E-01 2924 0.313E-01 0.157E+00
RMM: 3 -0.162938345109E+04 -0.39980E-01 -0.53303E-02 2613 0.129E-01 0.221E+00
RMM: 4 -0.162939555879E+04 -0.12108E-01 -0.42169E-02 2589 0.102E-01 0.139E+00
RMM: 5 -0.162945656848E+04 -0.61010E-01 -0.23261E-02 2528 0.780E-02 0.225E+00
RMM: 6 -0.162927388368E+04 0.18268E+00 -0.13862E-02 2530 0.643E-02 0.595E-01
RMM: 7 -0.162926939890E+04 0.44848E-02 -0.57897E-03 2524 0.445E-02 0.320E-01
RMM: 8 -0.162926859910E+04 0.79980E-03 -0.21820E-03 2446 0.293E-02 0.265E-01
RMM: 9 -0.162926758030E+04 0.10188E-02 -0.13866E-03 2462 0.237E-02 0.184E-01
RMM: 10 -0.162927080247E+04 -0.32222E-02 -0.11341E-03 2545 0.190E-02 0.303E-01
RMM: 11 -0.162926838123E+04 0.24212E-02 -0.93281E-04 2605 0.158E-02 0.176E-01
RMM: 12 -0.162926695722E+04 0.14240E-02 -0.31702E-04 2404 0.104E-02 0.475E-02
RMM: 13 -0.162926687779E+04 0.79427E-04 -0.74350E-05 2137 0.561E-03 0.228E-02
RMM: 14 -0.162926687773E+04 0.55574E-07 -0.33139E-05 1635 0.308E-03
3044 T= 1438. E= -.14736477E+04 F= -.16292669E+04 E0= -.16292795E+04 EK= 0.53353E+02 SP= 0.10E+03 SK= 0.18E+00
Information: wavefunction orthogonal band 1209 0.8715
Information: wavefunction orthogonal band 1210 0.8657
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162894031814E+04 0.32656E+00 -0.12189E+00 2420 0.803E-01 0.560E-01
RMM: 2 -0.162900651432E+04 -0.66196E-01 -0.31561E-01 2901 0.292E-01 0.114E+00
RMM: 3 -0.162914434886E+04 -0.13783E+00 -0.50210E-02 2612 0.125E-01 0.265E+00
RMM: 4 -0.162914192701E+04 0.24219E-02 -0.31955E-02 2499 0.999E-02 0.227E+00
RMM: 5 -0.162901794624E+04 0.12398E+00 -0.14897E-02 2504 0.693E-02 0.927E-01
RMM: 6 -0.162898721832E+04 0.30728E-01 -0.78211E-03 2521 0.490E-02 0.539E-01
RMM: 7 -0.162897413590E+04 0.13082E-01 -0.36895E-03 2491 0.350E-02 0.330E-01
RMM: 8 -0.162897453700E+04 -0.40110E-03 -0.18504E-03 2473 0.265E-02 0.281E-01
RMM: 9 -0.162897836230E+04 -0.38253E-02 -0.18726E-03 2610 0.229E-02 0.307E-01
RMM: 10 -0.162897452978E+04 0.38325E-02 -0.15030E-03 2634 0.185E-02 0.238E-01
RMM: 11 -0.162897322150E+04 0.13083E-02 -0.81623E-04 2563 0.162E-02 0.138E-01
RMM: 12 -0.162897269793E+04 0.52357E-03 -0.27206E-04 2414 0.107E-02 0.506E-02
RMM: 13 -0.162897265204E+04 0.45889E-04 -0.72654E-05 2150 0.559E-03 0.294E-02
RMM: 14 -0.162897263593E+04 0.16114E-04 -0.26908E-05 1598 0.303E-03 0.218E-02
RMM: 15 -0.162897263300E+04 0.29282E-05 -0.96248E-06 1373 0.193E-03
3045 T= 1413. E= -.14736418E+04 F= -.16289726E+04 E0= -.16289870E+04 EK= 0.52421E+02 SP= 0.10E+03 SK= 0.15E+00
Information: wavefunction orthogonal band 1207 0.8980
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162909437686E+04 -0.12174E+00 -0.10918E+00 2420 0.760E-01 0.546E-01
RMM: 2 -0.162918028718E+04 -0.85910E-01 -0.28829E-01 2899 0.279E-01 0.154E+00
RMM: 3 -0.162920975886E+04 -0.29472E-01 -0.43763E-02 2633 0.118E-01 0.184E+00
RMM: 4 -0.162930076412E+04 -0.91005E-01 -0.38331E-02 2517 0.102E-01 0.259E+00
RMM: 5 -0.162922648948E+04 0.74275E-01 -0.21060E-02 2539 0.784E-02 0.117E+00
RMM: 6 -0.162913348424E+04 0.93005E-01 -0.78622E-03 2516 0.495E-02 0.492E-01
RMM: 7 -0.162912460089E+04 0.88833E-02 -0.49827E-03 2560 0.375E-02 0.297E-01
RMM: 8 -0.162912796379E+04 -0.33629E-02 -0.26018E-03 2514 0.285E-02 0.352E-01
RMM: 9 -0.162912861287E+04 -0.64908E-03 -0.19132E-03 2574 0.222E-02 0.330E-01
RMM: 10 -0.162912326823E+04 0.53446E-02 -0.12631E-03 2546 0.205E-02 0.156E-01
RMM: 11 -0.162912316817E+04 0.10006E-03 -0.57518E-04 2479 0.153E-02 0.107E-01
RMM: 12 -0.162912301360E+04 0.15458E-03 -0.21276E-04 2341 0.965E-03 0.711E-02
RMM: 13 -0.162912293669E+04 0.76912E-04 -0.67975E-05 2133 0.545E-03 0.333E-02
RMM: 14 -0.162912292255E+04 0.14137E-04 -0.26015E-05 1609 0.311E-03 0.182E-02
RMM: 15 -0.162912292147E+04 0.10784E-05 -0.10104E-05 1366 0.195E-03
3046 T= 1401. E= -.14736649E+04 F= -.16291229E+04 E0= -.16291376E+04 EK= 0.51987E+02 SP= 0.10E+03 SK= 0.11E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162937708165E+04 -0.25416E+00 -0.10586E+00 2420 0.748E-01 0.538E-01
RMM: 2 -0.162942454841E+04 -0.47467E-01 -0.28324E-01 2917 0.277E-01 0.101E+00
RMM: 3 -0.162967033303E+04 -0.24578E+00 -0.50760E-02 2599 0.125E-01 0.333E+00
RMM: 4 -0.162952811646E+04 0.14222E+00 -0.38559E-02 2649 0.934E-02 0.122E+00
RMM: 5 -0.162947540012E+04 0.52716E-01 -0.17654E-02 2511 0.730E-02 0.128E+00
RMM: 6 -0.162942149959E+04 0.53901E-01 -0.73251E-03 2505 0.464E-02 0.738E-01
RMM: 7 -0.162940732712E+04 0.14172E-01 -0.48239E-03 2546 0.387E-02 0.296E-01
RMM: 8 -0.162940769588E+04 -0.36875E-03 -0.21506E-03 2566 0.256E-02 0.270E-01
RMM: 9 -0.162941179019E+04 -0.40943E-02 -0.20084E-03 2639 0.216E-02 0.362E-01
RMM: 10 -0.162940639065E+04 0.53995E-02 -0.11010E-03 2565 0.178E-02 0.204E-01
RMM: 11 -0.162940633608E+04 0.54566E-04 -0.95157E-04 2652 0.165E-02 0.137E-01
RMM: 12 -0.162940568142E+04 0.65466E-03 -0.36804E-04 2482 0.117E-02 0.582E-02
RMM: 13 -0.162940560898E+04 0.72439E-04 -0.92379E-05 2261 0.645E-03 0.357E-02
RMM: 14 -0.162940559417E+04 0.14809E-04 -0.31388E-05 1656 0.335E-03 0.261E-02
RMM: 15 -0.162940558834E+04 0.58295E-05 -0.11975E-05 1392 0.221E-03
3047 T= 1396. E= -.14736868E+04 F= -.16294056E+04 E0= -.16294189E+04 EK= 0.51775E+02 SP= 0.10E+03 SK= 0.77E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162945408902E+04 -0.48495E-01 -0.11438E+00 2424 0.769E-01 0.563E-01
RMM: 2 -0.162949182733E+04 -0.37738E-01 -0.30495E-01 2926 0.288E-01 0.692E-01
RMM: 3 -0.162991986126E+04 -0.42803E+00 -0.58542E-02 2579 0.134E-01 0.404E+00
RMM: 4 -0.162961695876E+04 0.30290E+00 -0.27783E-02 2518 0.963E-02 0.177E+00
RMM: 5 -0.162950129878E+04 0.11566E+00 -0.10938E-02 2510 0.627E-02 0.688E-01
RMM: 6 -0.162950198189E+04 -0.68311E-03 -0.72159E-03 2545 0.459E-02 0.558E-01
RMM: 7 -0.162948864423E+04 0.13338E-01 -0.32925E-03 2502 0.320E-02 0.371E-01
RMM: 8 -0.162948770297E+04 0.94125E-03 -0.18642E-03 2512 0.247E-02 0.285E-01
RMM: 9 -0.162948953550E+04 -0.18325E-02 -0.16089E-03 2599 0.208E-02 0.284E-01
RMM: 10 -0.162948758456E+04 0.19509E-02 -0.16121E-03 2679 0.192E-02 0.209E-01
RMM: 11 -0.162948597316E+04 0.16114E-02 -0.74731E-04 2531 0.161E-02 0.111E-01
RMM: 12 -0.162948576110E+04 0.21206E-03 -0.23264E-04 2346 0.101E-02 0.706E-02
RMM: 13 -0.162948569107E+04 0.70026E-04 -0.74489E-05 2147 0.560E-03 0.363E-02
RMM: 14 -0.162948568131E+04 0.97595E-05 -0.25014E-05 1604 0.314E-03
3048 T= 1387. E= -.14736914E+04 F= -.16294857E+04 E0= -.16294957E+04 EK= 0.51468E+02 SP= 0.10E+03 SK= 0.47E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162920908652E+04 0.27660E+00 -0.12034E+00 2422 0.784E-01 0.574E-01
RMM: 2 -0.162924918187E+04 -0.40095E-01 -0.32577E-01 2914 0.297E-01 0.603E-01
RMM: 3 -0.162976394269E+04 -0.51476E+00 -0.64156E-02 2566 0.139E-01 0.430E+00
RMM: 4 -0.162940156214E+04 0.36238E+00 -0.34313E-02 2482 0.109E-01 0.211E+00
RMM: 5 -0.162928505412E+04 0.11651E+00 -0.14255E-02 2494 0.713E-02 0.987E-01
RMM: 6 -0.162925294626E+04 0.32108E-01 -0.90125E-03 2562 0.501E-02 0.506E-01
RMM: 7 -0.162924603370E+04 0.69126E-02 -0.32014E-03 2462 0.344E-02 0.374E-01
RMM: 8 -0.162924548087E+04 0.55284E-03 -0.14291E-03 2476 0.229E-02 0.253E-01
RMM: 9 -0.162924644483E+04 -0.96396E-03 -0.15368E-03 2618 0.189E-02 0.324E-01
RMM: 10 -0.162924371306E+04 0.27318E-02 -0.11812E-03 2586 0.197E-02 0.162E-01
RMM: 11 -0.162924352074E+04 0.19232E-03 -0.63310E-04 2511 0.157E-02 0.123E-01
RMM: 12 -0.162924328197E+04 0.23878E-03 -0.23028E-04 2347 0.989E-03 0.630E-02
RMM: 13 -0.162924317215E+04 0.10981E-03 -0.70011E-05 2168 0.549E-03 0.322E-02
RMM: 14 -0.162924316319E+04 0.89598E-05 -0.22394E-05 1548 0.295E-03
3049 T= 1373. E= -.14736802E+04 F= -.16292432E+04 E0= -.16292486E+04 EK= 0.50953E+02 SP= 0.10E+03 SK= 0.23E-01
Information: wavefunction orthogonal band 1205 0.8971
Information: wavefunction orthogonal band 1206 0.8894
Information: wavefunction orthogonal band 1208 0.8919
Information: wavefunction orthogonal band 1210 0.8768
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162877609685E+04 0.46708E+00 -0.11058E+00 2421 0.761E-01 0.566E-01
RMM: 2 -0.162880802235E+04 -0.31925E-01 -0.28999E-01 2889 0.285E-01 0.492E-01
RMM: 3 -0.162928530996E+04 -0.47729E+00 -0.67317E-02 2529 0.142E-01 0.347E+00
RMM: 4 -0.162885402203E+04 0.43129E+00 -0.31501E-02 2464 0.103E-01 0.140E+00
RMM: 5 -0.162892474424E+04 -0.70722E-01 -0.16683E-02 2532 0.727E-02 0.215E+00
RMM: 6 -0.162882207019E+04 0.10267E+00 -0.84925E-03 2565 0.492E-02 0.588E-01
RMM: 7 -0.162880939946E+04 0.12671E-01 -0.36832E-03 2474 0.375E-02 0.353E-01
RMM: 8 -0.162880700859E+04 0.23909E-02 -0.13652E-03 2433 0.235E-02 0.207E-01
RMM: 9 -0.162880942283E+04 -0.24142E-02 -0.13900E-03 2569 0.206E-02 0.282E-01
RMM: 10 -0.162880901828E+04 0.40455E-03 -0.13007E-03 2645 0.174E-02 0.263E-01
RMM: 11 -0.162880683534E+04 0.21829E-02 -0.84641E-04 2573 0.172E-02 0.125E-01
RMM: 12 -0.162880646569E+04 0.36966E-03 -0.34416E-04 2399 0.114E-02 0.762E-02
RMM: 13 -0.162880631439E+04 0.15129E-03 -0.89694E-05 2245 0.623E-03 0.305E-02
RMM: 14 -0.162880630289E+04 0.11504E-04 -0.25850E-05 1603 0.310E-03 0.210E-02
RMM: 15 -0.162880629744E+04 0.54476E-05 -0.89662E-06 1367 0.179E-03
3050 T= 1358. E= -.14736564E+04 F= -.16288063E+04 E0= -.16288065E+04 EK= 0.50364E+02 SP= 0.10E+03 SK= 0.59E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162842297860E+04 0.38332E+00 -0.10386E+00 2423 0.732E-01 0.533E-01
RMM: 2 -0.162847154597E+04 -0.48567E-01 -0.29370E-01 2912 0.278E-01 0.894E-01
RMM: 3 -0.162873279168E+04 -0.26125E+00 -0.51247E-02 2588 0.126E-01 0.328E+00
RMM: 4 -0.162857266082E+04 0.16013E+00 -0.41033E-02 2603 0.995E-02 0.150E+00
RMM: 5 -0.162857344362E+04 -0.78279E-03 -0.18768E-02 2525 0.741E-02 0.168E+00
RMM: 6 -0.162846223953E+04 0.11120E+00 -0.77021E-03 2497 0.489E-02 0.700E-01
RMM: 7 -0.162845521647E+04 0.70231E-02 -0.51625E-03 2560 0.396E-02 0.292E-01
RMM: 8 -0.162846238968E+04 -0.71732E-02 -0.34597E-03 2579 0.293E-02 0.443E-01
RMM: 9 -0.162845427465E+04 0.81150E-02 -0.20208E-03 2554 0.245E-02 0.202E-01
RMM: 10 -0.162845374174E+04 0.53291E-03 -0.91274E-04 2481 0.185E-02 0.158E-01
RMM: 11 -0.162845343005E+04 0.31170E-03 -0.59885E-04 2488 0.150E-02 0.125E-01
RMM: 12 -0.162845301362E+04 0.41643E-03 -0.22700E-04 2349 0.102E-02 0.484E-02
RMM: 13 -0.162845298894E+04 0.24674E-04 -0.61944E-05 2074 0.538E-03 0.342E-02
RMM: 14 -0.162845297418E+04 0.14757E-04 -0.24792E-05 1578 0.295E-03 0.252E-02
RMM: 15 -0.162845296823E+04 0.59571E-05 -0.96918E-06 1370 0.197E-03
3051 T= 1347. E= -.14736452E+04 F= -.16284530E+04 E0= -.16284482E+04 EK= 0.49965E+02 SP= 0.10E+03 SK= 0.22E-04
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162833223213E+04 0.12074E+00 -0.99195E-01 2423 0.711E-01 0.517E-01
RMM: 2 -0.162837911504E+04 -0.46883E-01 -0.29324E-01 2942 0.271E-01 0.934E-01
RMM: 3 -0.162852759679E+04 -0.14848E+00 -0.43042E-02 2597 0.117E-01 0.244E+00
RMM: 4 -0.162874909259E+04 -0.22150E+00 -0.35670E-02 2565 0.950E-02 0.328E+00
RMM: 5 -0.162838643048E+04 0.36266E+00 -0.18936E-02 2518 0.780E-02 0.806E-01
RMM: 6 -0.162836700132E+04 0.19429E-01 -0.73624E-03 2522 0.504E-02 0.312E-01
RMM: 7 -0.162836569478E+04 0.13065E-02 -0.33835E-03 2537 0.322E-02 0.331E-01
RMM: 8 -0.162836334250E+04 0.23523E-02 -0.15757E-03 2468 0.236E-02 0.201E-01
RMM: 9 -0.162836701746E+04 -0.36750E-02 -0.14596E-03 2602 0.184E-02 0.310E-01
RMM: 10 -0.162836287514E+04 0.41423E-02 -0.89747E-04 2569 0.160E-02 0.162E-01
RMM: 11 -0.162836252760E+04 0.34754E-03 -0.43471E-04 2475 0.133E-02 0.897E-02
RMM: 12 -0.162836242975E+04 0.97855E-04 -0.15953E-04 2315 0.841E-03 0.575E-02
RMM: 13 -0.162836238274E+04 0.47001E-04 -0.52785E-05 1940 0.468E-03 0.288E-02
RMM: 14 -0.162836236904E+04 0.13699E-04 -0.17211E-05 1445 0.262E-03 0.171E-02
RMM: 15 -0.162836236701E+04 0.20299E-05 -0.72993E-06 1328 0.165E-03
3052 T= 1346. E= -.14736425E+04 F= -.16283624E+04 E0= -.16283542E+04 EK= 0.49947E+02 SP= 0.10E+03 SK= 0.80E-02
Information: wavefunction orthogonal band 1197 0.8993
Information: wavefunction orthogonal band 1208 0.8893
Information: wavefunction orthogonal band 1210 0.8620
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162855284656E+04 -0.19048E+00 -0.93212E-01 2420 0.693E-01 0.518E-01
RMM: 2 -0.162859270148E+04 -0.39855E-01 -0.27111E-01 2937 0.263E-01 0.895E-01
RMM: 3 -0.162878956391E+04 -0.19686E+00 -0.42819E-02 2597 0.116E-01 0.286E+00
RMM: 4 -0.162868650467E+04 0.10306E+00 -0.27180E-02 2598 0.859E-02 0.145E+00
RMM: 5 -0.162864425684E+04 0.42248E-01 -0.12057E-02 2512 0.625E-02 0.130E+00
RMM: 6 -0.162858402509E+04 0.60232E-01 -0.57223E-03 2494 0.431E-02 0.346E-01
RMM: 7 -0.162858217526E+04 0.18498E-02 -0.31174E-03 2514 0.329E-02 0.310E-01
RMM: 8 -0.162858477755E+04 -0.26023E-02 -0.19509E-03 2538 0.246E-02 0.355E-01
RMM: 9 -0.162858234519E+04 0.24324E-02 -0.13252E-03 2554 0.192E-02 0.222E-01
RMM: 10 -0.162858087422E+04 0.14710E-02 -0.83585E-04 2522 0.173E-02 0.147E-01
RMM: 11 -0.162858063546E+04 0.23876E-03 -0.37230E-04 2443 0.126E-02 0.927E-02
RMM: 12 -0.162858052820E+04 0.10727E-03 -0.13435E-04 2299 0.772E-03 0.546E-02
RMM: 13 -0.162858047254E+04 0.55654E-04 -0.43361E-05 1780 0.431E-03 0.270E-02
RMM: 14 -0.162858046383E+04 0.87131E-05 -0.15325E-05 1407 0.250E-03
3053 T= 1357. E= -.14736487E+04 F= -.16285805E+04 E0= -.16285706E+04 EK= 0.50356E+02 SP= 0.10E+03 SK= 0.29E-01
Information: wavefunction orthogonal band 1206 0.8721
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162901821534E+04 -0.43774E+00 -0.92815E-01 2425 0.689E-01 0.519E-01
RMM: 2 -0.162906545857E+04 -0.47243E-01 -0.26011E-01 2925 0.260E-01 0.109E+00
RMM: 3 -0.162917661423E+04 -0.11116E+00 -0.39280E-02 2608 0.111E-01 0.227E+00
RMM: 4 -0.162910027819E+04 0.76336E-01 -0.18915E-02 2572 0.762E-02 0.106E+00
RMM: 5 -0.162908934991E+04 0.10928E-01 -0.83714E-03 2500 0.523E-02 0.112E+00
RMM: 6 -0.162904974551E+04 0.39604E-01 -0.48137E-03 2504 0.387E-02 0.351E-01
RMM: 7 -0.162904695943E+04 0.27861E-02 -0.25507E-03 2482 0.309E-02 0.295E-01
RMM: 8 -0.162904614248E+04 0.81695E-03 -0.15505E-03 2513 0.230E-02 0.209E-01
RMM: 9 -0.162904992492E+04 -0.37824E-02 -0.16289E-03 2636 0.193E-02 0.350E-01
RMM: 10 -0.162904514236E+04 0.47826E-02 -0.10884E-03 2600 0.178E-02 0.138E-01
RMM: 11 -0.162904477530E+04 0.36707E-03 -0.42283E-04 2451 0.127E-02 0.760E-02
RMM: 12 -0.162904466501E+04 0.11028E-03 -0.12148E-04 2293 0.720E-03 0.390E-02
RMM: 13 -0.162904462593E+04 0.39084E-04 -0.45440E-05 1789 0.385E-03 0.275E-02
RMM: 14 -0.162904460574E+04 0.20188E-04 -0.12680E-05 1384 0.225E-03 0.135E-02
RMM: 15 -0.162904460440E+04 0.13386E-05 -0.49129E-06 1290 0.138E-03
3054 T= 1378. E= -.14736621E+04 F= -.16290446E+04 E0= -.16290335E+04 EK= 0.51126E+02 SP= 0.10E+03 SK= 0.60E-01
Information: wavefunction orthogonal band 1204 0.8874
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162956646746E+04 -0.52186E+00 -0.95505E-01 2421 0.693E-01 0.506E-01
RMM: 2 -0.162962045166E+04 -0.53984E-01 -0.27338E-01 2931 0.265E-01 0.110E+00
RMM: 3 -0.162970028434E+04 -0.79833E-01 -0.40056E-02 2595 0.113E-01 0.199E+00
RMM: 4 -0.162998900411E+04 -0.28872E+00 -0.36303E-02 2508 0.989E-02 0.370E+00
RMM: 5 -0.162962464096E+04 0.36436E+00 -0.19461E-02 2510 0.804E-02 0.718E-01
RMM: 6 -0.162959926388E+04 0.25377E-01 -0.63926E-03 2504 0.494E-02 0.378E-01
RMM: 7 -0.162959757973E+04 0.16842E-02 -0.44571E-03 2542 0.359E-02 0.329E-01
RMM: 8 -0.162959815855E+04 -0.57882E-03 -0.20969E-03 2490 0.263E-02 0.288E-01
RMM: 9 -0.162959726620E+04 0.89235E-03 -0.14414E-03 2535 0.199E-02 0.254E-01
RMM: 10 -0.162959447121E+04 0.27950E-02 -0.90149E-04 2511 0.179E-02 0.142E-01
RMM: 11 -0.162959421727E+04 0.25394E-03 -0.36863E-04 2427 0.129E-02 0.758E-02
RMM: 12 -0.162959411502E+04 0.10225E-03 -0.12339E-04 2301 0.757E-03 0.485E-02
RMM: 13 -0.162959408866E+04 0.26365E-04 -0.41661E-05 1728 0.403E-03 0.261E-02
RMM: 14 -0.162959407936E+04 0.92951E-05 -0.14767E-05 1412 0.238E-03
3055 T= 1404. E= -.14736790E+04 F= -.16295941E+04 E0= -.16295811E+04 EK= 0.52086E+02 SP= 0.10E+03 SK= 0.93E-01
Information: wavefunction orthogonal band 1210 0.8975
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163002113995E+04 -0.42705E+00 -0.10113E+00 2421 0.710E-01 0.507E-01
RMM: 2 -0.163008753541E+04 -0.66395E-01 -0.30093E-01 2934 0.275E-01 0.126E+00
RMM: 3 -0.163014391092E+04 -0.56376E-01 -0.43079E-02 2602 0.117E-01 0.185E+00
RMM: 4 -0.163054071554E+04 -0.39680E+00 -0.38636E-02 2533 0.992E-02 0.386E+00
RMM: 5 -0.163006440460E+04 0.47631E+00 -0.20402E-02 2507 0.822E-02 0.640E-01
RMM: 6 -0.163006178012E+04 0.26245E-02 -0.74130E-03 2524 0.517E-02 0.435E-01
RMM: 7 -0.163005283937E+04 0.89408E-02 -0.29780E-03 2471 0.318E-02 0.312E-01
RMM: 8 -0.163005206055E+04 0.77882E-03 -0.12757E-03 2456 0.227E-02 0.160E-01
RMM: 9 -0.163005294618E+04 -0.88563E-03 -0.93919E-04 2517 0.179E-02 0.169E-01
RMM: 10 -0.163005484118E+04 -0.18950E-02 -0.11767E-03 2687 0.156E-02 0.268E-01
RMM: 11 -0.163005231472E+04 0.25265E-02 -0.71275E-04 2593 0.143E-02 0.119E-01
RMM: 12 -0.163005177100E+04 0.54372E-03 -0.26642E-04 2373 0.978E-03 0.575E-02
RMM: 13 -0.163005171993E+04 0.51073E-04 -0.68751E-05 2110 0.551E-03 0.268E-02
RMM: 14 -0.163005171185E+04 0.80773E-05 -0.26303E-05 1603 0.284E-03
3056 T= 1430. E= -.14736927E+04 F= -.16300517E+04 E0= -.16300367E+04 EK= 0.53048E+02 SP= 0.10E+03 SK= 0.12E+00
Information: wavefunction orthogonal band 1209 0.8929
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163026825180E+04 -0.21653E+00 -0.11025E+00 2422 0.743E-01 0.540E-01
RMM: 2 -0.163030358319E+04 -0.35331E-01 -0.31262E-01 2923 0.283E-01 0.501E-01
RMM: 3 -0.163076651930E+04 -0.46294E+00 -0.66527E-02 2536 0.141E-01 0.366E+00
RMM: 4 -0.163035815760E+04 0.40836E+00 -0.29904E-02 2457 0.102E-01 0.166E+00
RMM: 5 -0.163038284971E+04 -0.24692E-01 -0.13681E-02 2559 0.663E-02 0.156E+00
RMM: 6 -0.163031148935E+04 0.71360E-01 -0.75030E-03 2584 0.448E-02 0.523E-01
RMM: 7 -0.163030195671E+04 0.95326E-02 -0.33453E-03 2464 0.358E-02 0.318E-01
RMM: 8 -0.163030110725E+04 0.84946E-03 -0.11639E-03 2432 0.219E-02 0.206E-01
RMM: 9 -0.163030113920E+04 -0.31957E-04 -0.82675E-04 2477 0.178E-02 0.172E-01
RMM: 10 -0.163030596900E+04 -0.48298E-02 -0.15856E-03 2790 0.183E-02 0.345E-01
RMM: 11 -0.163030087275E+04 0.50963E-02 -0.95743E-04 2647 0.159E-02 0.118E-01
RMM: 12 -0.163030063190E+04 0.24084E-03 -0.37466E-04 2450 0.113E-02 0.716E-02
RMM: 13 -0.163030050145E+04 0.13045E-03 -0.10017E-04 2274 0.650E-03 0.368E-02
RMM: 14 -0.163030048282E+04 0.18631E-04 -0.31604E-05 1684 0.345E-03 0.200E-02
RMM: 15 -0.163030048071E+04 0.21103E-05 -0.11524E-05 1378 0.214E-03
3057 T= 1452. E= -.14736965E+04 F= -.16303005E+04 E0= -.16302844E+04 EK= 0.53882E+02 SP= 0.10E+03 SK= 0.15E+00
Information: wavefunction orthogonal band 1200 0.8984
Information: wavefunction orthogonal band 1207 0.8880
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163032680551E+04 -0.26323E-01 -0.11418E+00 2420 0.766E-01 0.583E-01
RMM: 2 -0.163036285434E+04 -0.36049E-01 -0.31345E-01 2934 0.286E-01 0.507E-01
RMM: 3 -0.163091812259E+04 -0.55527E+00 -0.74349E-02 2553 0.146E-01 0.406E+00
RMM: 4 -0.163044238415E+04 0.47574E+00 -0.37202E-02 2465 0.111E-01 0.113E+00
RMM: 5 -0.163051021429E+04 -0.67830E-01 -0.18292E-02 2593 0.726E-02 0.247E+00
RMM: 6 -0.163036638774E+04 0.14383E+00 -0.98010E-03 2482 0.553E-02 0.596E-01
RMM: 7 -0.163036039880E+04 0.59889E-02 -0.52993E-03 2522 0.424E-02 0.298E-01
RMM: 8 -0.163036019001E+04 0.20879E-03 -0.17033E-03 2498 0.248E-02 0.234E-01
RMM: 9 -0.163036403850E+04 -0.38485E-02 -0.16940E-03 2597 0.201E-02 0.351E-01
RMM: 10 -0.163035931851E+04 0.47200E-02 -0.10295E-03 2551 0.180E-02 0.167E-01
RMM: 11 -0.163035929918E+04 0.19333E-04 -0.67317E-04 2545 0.158E-02 0.133E-01
RMM: 12 -0.163035902654E+04 0.27264E-03 -0.31135E-04 2456 0.111E-02 0.760E-02
RMM: 13 -0.163035887174E+04 0.15480E-03 -0.93812E-05 2285 0.657E-03 0.335E-02
RMM: 14 -0.163035886455E+04 0.71867E-05 -0.27583E-05 1618 0.341E-03
3058 T= 1471. E= -.14736963E+04 F= -.16303589E+04 E0= -.16303429E+04 EK= 0.54580E+02 SP= 0.10E+03 SK= 0.16E+00
Information: wavefunction orthogonal band 1210 0.8657
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163028867334E+04 0.70198E-01 -0.11666E+00 2420 0.783E-01 0.645E-01
RMM: 2 -0.163033717535E+04 -0.48502E-01 -0.32677E-01 2928 0.288E-01 0.945E-01
RMM: 3 -0.163078836103E+04 -0.45119E+00 -0.66566E-02 2554 0.142E-01 0.430E+00
RMM: 4 -0.163067402670E+04 0.11433E+00 -0.49187E-02 2575 0.114E-01 0.259E+00
RMM: 5 -0.163040516521E+04 0.26886E+00 -0.21488E-02 2490 0.840E-02 0.150E+00
RMM: 6 -0.163032478091E+04 0.80384E-01 -0.12060E-02 2525 0.611E-02 0.364E-01
RMM: 7 -0.163032510703E+04 -0.32612E-03 -0.51347E-03 2530 0.410E-02 0.356E-01
RMM: 8 -0.163032950356E+04 -0.43965E-02 -0.28597E-03 2523 0.290E-02 0.434E-01
RMM: 9 -0.163032387365E+04 0.56299E-02 -0.14625E-03 2488 0.214E-02 0.248E-01
RMM: 10 -0.163032273453E+04 0.11391E-02 -0.92583E-04 2506 0.182E-02 0.155E-01
RMM: 11 -0.163032247619E+04 0.25834E-03 -0.45333E-04 2439 0.144E-02 0.110E-01
RMM: 12 -0.163032231274E+04 0.16346E-03 -0.18726E-04 2324 0.929E-03 0.638E-02
RMM: 13 -0.163032227386E+04 0.38879E-04 -0.64768E-05 2073 0.514E-03 0.364E-02
RMM: 14 -0.163032225823E+04 0.15623E-04 -0.26535E-05 1590 0.310E-03 0.185E-02
RMM: 15 -0.163032225745E+04 0.77931E-06 -0.11507E-05 1378 0.207E-03
3059 T= 1488. E= -.14736942E+04 F= -.16303223E+04 E0= -.16303069E+04 EK= 0.55219E+02 SP= 0.10E+03 SK= 0.17E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163021642516E+04 0.10583E+00 -0.12256E+00 2422 0.797E-01 0.635E-01
RMM: 2 -0.163028255620E+04 -0.66131E-01 -0.36209E-01 2936 0.295E-01 0.114E+00
RMM: 3 -0.163051551890E+04 -0.23296E+00 -0.56499E-02 2572 0.133E-01 0.322E+00
RMM: 4 -0.163041959327E+04 0.95926E-01 -0.29787E-02 2490 0.101E-01 0.235E+00
RMM: 5 -0.163027984303E+04 0.13975E+00 -0.13373E-02 2494 0.684E-02 0.872E-01
RMM: 6 -0.163026342930E+04 0.16414E-01 -0.67875E-03 2538 0.477E-02 0.438E-01
RMM: 7 -0.163025757718E+04 0.58521E-02 -0.32206E-03 2486 0.317E-02 0.379E-01
RMM: 8 -0.163025490498E+04 0.26722E-02 -0.14322E-03 2436 0.241E-02 0.253E-01
RMM: 9 -0.163026017115E+04 -0.52662E-02 -0.17901E-03 2636 0.206E-02 0.372E-01
RMM: 10 -0.163025435850E+04 0.58126E-02 -0.14249E-03 2634 0.204E-02 0.202E-01
RMM: 11 -0.163025405178E+04 0.30672E-03 -0.64228E-04 2497 0.160E-02 0.139E-01
RMM: 12 -0.163025382094E+04 0.23084E-03 -0.24698E-04 2347 0.106E-02 0.689E-02
RMM: 13 -0.163025375900E+04 0.61942E-04 -0.73294E-05 2212 0.593E-03 0.291E-02
RMM: 14 -0.163025375341E+04 0.55956E-05 -0.23289E-05 1566 0.296E-03
3060 T= 1505. E= -.14736976E+04 F= -.16302538E+04 E0= -.16302383E+04 EK= 0.55839E+02 SP= 0.10E+03 SK= 0.17E+00
Information: wavefunction orthogonal band 1201 0.8781
Information: wavefunction orthogonal band 1207 0.8772
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163012171567E+04 0.13204E+00 -0.12310E+00 2422 0.800E-01 0.665E-01
RMM: 2 -0.163018569210E+04 -0.63976E-01 -0.36225E-01 2931 0.296E-01 0.110E+00
RMM: 3 -0.163053474112E+04 -0.34905E+00 -0.65888E-02 2556 0.142E-01 0.378E+00
RMM: 4 -0.163063274176E+04 -0.98001E-01 -0.46911E-02 2507 0.120E-01 0.384E+00
RMM: 5 -0.163017238203E+04 0.46036E+00 -0.22211E-02 2486 0.887E-02 0.810E-01
RMM: 6 -0.163016150632E+04 0.10876E-01 -0.73381E-03 2481 0.588E-02 0.353E-01
RMM: 7 -0.163017331067E+04 -0.11804E-01 -0.54486E-03 2593 0.352E-02 0.547E-01
RMM: 8 -0.163016077068E+04 0.12540E-01 -0.25512E-03 2503 0.274E-02 0.261E-01
RMM: 9 -0.163016099332E+04 -0.22264E-03 -0.14172E-03 2517 0.219E-02 0.239E-01
RMM: 10 -0.163016226693E+04 -0.12736E-02 -0.12646E-03 2610 0.181E-02 0.272E-01
RMM: 11 -0.163016044201E+04 0.18249E-02 -0.86309E-04 2589 0.155E-02 0.175E-01
RMM: 12 -0.163015945276E+04 0.98925E-03 -0.35659E-04 2420 0.119E-02 0.735E-02
RMM: 13 -0.163015937337E+04 0.79391E-04 -0.98575E-05 2285 0.664E-03 0.369E-02
RMM: 14 -0.163015935710E+04 0.16265E-04 -0.35144E-05 1652 0.355E-03 0.227E-02
RMM: 15 -0.163015935236E+04 0.47404E-05 -0.13386E-05 1392 0.227E-03
3061 T= 1521. E= -.14736989E+04 F= -.16301594E+04 E0= -.16301431E+04 EK= 0.56437E+02 SP= 0.10E+03 SK= 0.17E+00
Information: wavefunction orthogonal band 1210 0.8797
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163000847436E+04 0.15088E+00 -0.12533E+00 2422 0.803E-01 0.639E-01
RMM: 2 -0.163005248591E+04 -0.44012E-01 -0.36199E-01 2942 0.298E-01 0.735E-01
RMM: 3 -0.163071462578E+04 -0.66214E+00 -0.78063E-02 2569 0.151E-01 0.525E+00
RMM: 4 -0.163015787213E+04 0.55675E+00 -0.38659E-02 2482 0.112E-01 0.134E+00
RMM: 5 -0.163014215027E+04 0.15722E-01 -0.17249E-02 2531 0.744E-02 0.177E+00
RMM: 6 -0.163005314759E+04 0.89003E-01 -0.96845E-03 2503 0.555E-02 0.530E-01
RMM: 7 -0.163004893423E+04 0.42134E-02 -0.48636E-03 2504 0.412E-02 0.408E-01
RMM: 8 -0.163005671894E+04 -0.77847E-02 -0.31968E-03 2541 0.304E-02 0.472E-01
RMM: 9 -0.163004756678E+04 0.91522E-02 -0.19355E-03 2530 0.239E-02 0.247E-01
RMM: 10 -0.163004653341E+04 0.10334E-02 -0.10561E-03 2498 0.203E-02 0.161E-01
RMM: 11 -0.163004654656E+04 -0.13147E-04 -0.65175E-04 2486 0.162E-02 0.124E-01
RMM: 12 -0.163004629007E+04 0.25648E-03 -0.28861E-04 2440 0.107E-02 0.866E-02
RMM: 13 -0.163004607836E+04 0.21171E-03 -0.93563E-05 2278 0.638E-03 0.336E-02
RMM: 14 -0.163004606454E+04 0.13817E-04 -0.32460E-05 1652 0.343E-03 0.214E-02
RMM: 15 -0.163004606122E+04 0.33228E-05 -0.12629E-05 1382 0.223E-03
3062 T= 1537. E= -.14736963E+04 F= -.16300461E+04 E0= -.16300291E+04 EK= 0.57008E+02 SP= 0.99E+02 SK= 0.15E+00
Information: wavefunction orthogonal band 1206 0.8887
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162993258807E+04 0.11348E+00 -0.12586E+00 2423 0.791E-01 0.613E-01
RMM: 2 -0.162997836200E+04 -0.45774E-01 -0.37772E-01 2956 0.301E-01 0.625E-01
RMM: 3 -0.163067121483E+04 -0.69285E+00 -0.74627E-02 2578 0.148E-01 0.517E+00
RMM: 4 -0.163008174284E+04 0.58947E+00 -0.39143E-02 2476 0.115E-01 0.142E+00
RMM: 5 -0.163006004253E+04 0.21700E-01 -0.18001E-02 2556 0.757E-02 0.181E+00
RMM: 6 -0.162998007676E+04 0.79966E-01 -0.10986E-02 2510 0.582E-02 0.704E-01
RMM: 7 -0.162997414626E+04 0.59305E-02 -0.50672E-03 2511 0.425E-02 0.361E-01
RMM: 8 -0.162997582591E+04 -0.16797E-02 -0.21552E-03 2473 0.281E-02 0.308E-01
RMM: 9 -0.162997566944E+04 0.15648E-03 -0.18102E-03 2569 0.216E-02 0.300E-01
RMM: 10 -0.162997215305E+04 0.35164E-02 -0.11557E-03 2528 0.202E-02 0.178E-01
RMM: 11 -0.162997200582E+04 0.14724E-03 -0.65142E-04 2489 0.164E-02 0.139E-01
RMM: 12 -0.162997172177E+04 0.28404E-03 -0.28765E-04 2380 0.114E-02 0.666E-02
RMM: 13 -0.162997167040E+04 0.51371E-04 -0.82686E-05 2248 0.624E-03 0.377E-02
RMM: 14 -0.162997166419E+04 0.62114E-05 -0.31181E-05 1649 0.354E-03
3063 T= 1552. E= -.14737009E+04 F= -.16299717E+04 E0= -.16299544E+04 EK= 0.57583E+02 SP= 0.99E+02 SK= 0.14E+00
Information: wavefunction orthogonal band 1208 0.8702
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162987201496E+04 0.99655E-01 -0.12504E+00 2427 0.777E-01 0.563E-01
RMM: 2 -0.162999240926E+04 -0.12039E+00 -0.39105E-01 2946 0.303E-01 0.174E+00
RMM: 3 -0.163001509016E+04 -0.22681E-01 -0.54793E-02 2566 0.133E-01 0.200E+00
RMM: 4 -0.163035494423E+04 -0.33985E+00 -0.48856E-02 2536 0.114E-01 0.417E+00
RMM: 5 -0.162998264941E+04 0.37229E+00 -0.28054E-02 2514 0.913E-02 0.107E+00
RMM: 6 -0.162992208069E+04 0.60569E-01 -0.97780E-03 2509 0.592E-02 0.564E-01
RMM: 7 -0.162991328463E+04 0.87961E-02 -0.47897E-03 2506 0.399E-02 0.306E-01
RMM: 8 -0.162991269207E+04 0.59256E-03 -0.16197E-03 2446 0.256E-02 0.219E-01
RMM: 9 -0.162991302408E+04 -0.33201E-03 -0.11108E-03 2481 0.207E-02 0.202E-01
RMM: 10 -0.162991548071E+04 -0.24566E-02 -0.12843E-03 2651 0.176E-02 0.247E-01
RMM: 11 -0.162991236413E+04 0.31166E-02 -0.85957E-04 2605 0.157E-02 0.126E-01
RMM: 12 -0.162991191816E+04 0.44596E-03 -0.22564E-04 2331 0.997E-03 0.495E-02
RMM: 13 -0.162991190291E+04 0.15258E-04 -0.67039E-05 2082 0.520E-03 0.365E-02
RMM: 14 -0.162991188184E+04 0.21065E-04 -0.25803E-05 1598 0.312E-03 0.237E-02
RMM: 15 -0.162991187839E+04 0.34479E-05 -0.11175E-05 1381 0.211E-03
3064 T= 1567. E= -.14737081E+04 F= -.16299119E+04 E0= -.16298943E+04 EK= 0.58127E+02 SP= 0.98E+02 SK= 0.11E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162967991707E+04 0.23196E+00 -0.12832E+00 2428 0.778E-01 0.556E-01
RMM: 2 -0.162993980442E+04 -0.25989E+00 -0.42509E-01 2946 0.310E-01 0.280E+00
RMM: 3 -0.162975627463E+04 0.18353E+00 -0.56075E-02 2576 0.135E-01 0.134E+00
RMM: 4 -0.162982177620E+04 -0.65502E-01 -0.42544E-02 2591 0.105E-01 0.168E+00
RMM: 5 -0.162975928653E+04 0.62490E-01 -0.16623E-02 2473 0.763E-02 0.110E+00
RMM: 6 -0.162974485162E+04 0.14435E-01 -0.68448E-03 2555 0.432E-02 0.734E-01
RMM: 7 -0.162972474099E+04 0.20111E-01 -0.44839E-03 2526 0.373E-02 0.330E-01
RMM: 8 -0.162973448528E+04 -0.97443E-02 -0.37525E-03 2602 0.314E-02 0.492E-01
RMM: 9 -0.162972383682E+04 0.10648E-01 -0.24752E-03 2584 0.256E-02 0.234E-01
RMM: 10 -0.162972232553E+04 0.15113E-02 -0.10302E-03 2469 0.207E-02 0.124E-01
RMM: 11 -0.162972224186E+04 0.83674E-04 -0.39236E-04 2424 0.132E-02 0.793E-02
RMM: 12 -0.162972210599E+04 0.13587E-03 -0.14547E-04 2341 0.758E-03 0.442E-02
RMM: 13 -0.162972205058E+04 0.55410E-04 -0.43928E-05 1767 0.400E-03 0.250E-02
RMM: 14 -0.162972203845E+04 0.12126E-04 -0.17715E-05 1456 0.263E-03 0.152E-02
RMM: 15 -0.162972203892E+04 -0.46506E-06 -0.88425E-06 1374 0.181E-03
3065 T= 1576. E= -.14737239E+04 F= -.16297220E+04 E0= -.16297021E+04 EK= 0.58473E+02 SP= 0.97E+02 SK= 0.88E-01
Information: wavefunction orthogonal band 1203 0.8679
Information: wavefunction orthogonal band 1210 0.8562
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162917965484E+04 0.54238E+00 -0.12515E+00 2424 0.784E-01 0.561E-01
RMM: 2 -0.162923893799E+04 -0.59283E-01 -0.38155E-01 2948 0.304E-01 0.935E-01
RMM: 3 -0.162944081813E+04 -0.20188E+00 -0.52923E-02 2624 0.129E-01 0.302E+00
RMM: 4 -0.162929749089E+04 0.14333E+00 -0.26764E-02 2496 0.953E-02 0.151E+00
RMM: 5 -0.162929287228E+04 0.46186E-02 -0.12724E-02 2513 0.649E-02 0.137E+00
RMM: 6 -0.162922781625E+04 0.65056E-01 -0.71035E-03 2517 0.462E-02 0.479E-01
RMM: 7 -0.162922038128E+04 0.74350E-02 -0.30789E-03 2469 0.350E-02 0.332E-01
RMM: 8 -0.162922528851E+04 -0.49072E-02 -0.24410E-03 2554 0.272E-02 0.404E-01
RMM: 9 -0.162922174613E+04 0.35424E-02 -0.20235E-03 2599 0.229E-02 0.293E-01
RMM: 10 -0.162921919323E+04 0.25529E-02 -0.11353E-03 2533 0.198E-02 0.145E-01
RMM: 11 -0.162921897605E+04 0.21718E-03 -0.53915E-04 2452 0.151E-02 0.121E-01
RMM: 12 -0.162921876000E+04 0.21606E-03 -0.20541E-04 2316 0.967E-03 0.536E-02
RMM: 13 -0.162921871947E+04 0.40528E-04 -0.57321E-05 2011 0.493E-03 0.268E-02
RMM: 14 -0.162921871015E+04 0.93177E-05 -0.20032E-05 1500 0.274E-03
3066 T= 1576. E= -.14737205E+04 F= -.16292187E+04 E0= -.16291925E+04 EK= 0.58452E+02 SP= 0.97E+02 SK= 0.65E-01
Information: wavefunction orthogonal band 1209 0.8999
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162841818996E+04 0.80053E+00 -0.13279E+00 2425 0.804E-01 0.578E-01
RMM: 2 -0.162851261185E+04 -0.94422E-01 -0.38744E-01 2932 0.311E-01 0.136E+00
RMM: 3 -0.162857354415E+04 -0.60932E-01 -0.53359E-02 2643 0.129E-01 0.230E+00
RMM: 4 -0.162863233440E+04 -0.58790E-01 -0.40473E-02 2523 0.107E-01 0.220E+00
RMM: 5 -0.162863156116E+04 0.77324E-03 -0.24388E-02 2530 0.835E-02 0.196E+00
RMM: 6 -0.162846523440E+04 0.16633E+00 -0.11026E-02 2491 0.611E-02 0.512E-01
RMM: 7 -0.162846089680E+04 0.43376E-02 -0.52022E-03 2529 0.418E-02 0.291E-01
RMM: 8 -0.162847215504E+04 -0.11258E-01 -0.42045E-03 2569 0.327E-02 0.619E-01
RMM: 9 -0.162845939368E+04 0.12761E-01 -0.22847E-03 2537 0.265E-02 0.225E-01
RMM: 10 -0.162845851646E+04 0.87722E-03 -0.11499E-03 2483 0.214E-02 0.159E-01
RMM: 11 -0.162845843433E+04 0.82127E-04 -0.54294E-04 2444 0.155E-02 0.110E-01
RMM: 12 -0.162845827982E+04 0.15451E-03 -0.21056E-04 2350 0.933E-03 0.632E-02
RMM: 13 -0.162845819403E+04 0.85793E-04 -0.68216E-05 2150 0.519E-03 0.324E-02
RMM: 14 -0.162845816998E+04 0.24047E-04 -0.25511E-05 1589 0.305E-03 0.140E-02
RMM: 15 -0.162845816949E+04 0.49168E-06 -0.87092E-06 1376 0.183E-03
3067 T= 1566. E= -.14737054E+04 F= -.16284582E+04 E0= -.16284239E+04 EK= 0.58113E+02 SP= 0.97E+02 SK= 0.46E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162766821636E+04 0.78995E+00 -0.14201E+00 2425 0.822E-01 0.560E-01
RMM: 2 -0.162780336585E+04 -0.13515E+00 -0.43365E-01 2933 0.323E-01 0.145E+00
RMM: 3 -0.162782273645E+04 -0.19371E-01 -0.60776E-02 2624 0.136E-01 0.214E+00
RMM: 4 -0.162793207172E+04 -0.10934E+00 -0.42086E-02 2610 0.103E-01 0.228E+00
RMM: 5 -0.162787903916E+04 0.53033E-01 -0.27909E-02 2534 0.865E-02 0.280E+00
RMM: 6 -0.162771925910E+04 0.15978E+00 -0.15140E-02 2508 0.739E-02 0.508E-01
RMM: 7 -0.162771565396E+04 0.36051E-02 -0.62260E-03 2527 0.447E-02 0.320E-01
RMM: 8 -0.162772855225E+04 -0.12898E-01 -0.51004E-03 2596 0.352E-02 0.531E-01
RMM: 9 -0.162771359295E+04 0.14959E-01 -0.27578E-03 2539 0.291E-02 0.230E-01
RMM: 10 -0.162771283183E+04 0.76112E-03 -0.12758E-03 2474 0.227E-02 0.158E-01
RMM: 11 -0.162771257602E+04 0.25581E-03 -0.50323E-04 2418 0.155E-02 0.967E-02
RMM: 12 -0.162771249988E+04 0.76141E-04 -0.20628E-04 2345 0.920E-03 0.725E-02
RMM: 13 -0.162771243286E+04 0.67018E-04 -0.70917E-05 2159 0.552E-03 0.303E-02
RMM: 14 -0.162771241704E+04 0.15819E-04 -0.32766E-05 1651 0.316E-03 0.206E-02
RMM: 15 -0.162771241626E+04 0.77602E-06 -0.11668E-05 1389 0.209E-03
3068 T= 1556. E= -.14736874E+04 F= -.16277124E+04 E0= -.16276734E+04 EK= 0.57725E+02 SP= 0.96E+02 SK= 0.33E-01
Information: wavefunction orthogonal band 1199 0.8781
Information: wavefunction orthogonal band 1205 0.8958
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162725365759E+04 0.45876E+00 -0.13908E+00 2424 0.813E-01 0.538E-01
RMM: 2 -0.162742097056E+04 -0.16731E+00 -0.43613E-01 2947 0.322E-01 0.195E+00
RMM: 3 -0.162733909059E+04 0.81880E-01 -0.56219E-02 2609 0.135E-01 0.135E+00
RMM: 4 -0.162793444631E+04 -0.59536E+00 -0.51339E-02 2581 0.110E-01 0.446E+00
RMM: 5 -0.162732581609E+04 0.60863E+00 -0.26213E-02 2504 0.934E-02 0.979E-01
RMM: 6 -0.162730052466E+04 0.25291E-01 -0.92535E-03 2517 0.583E-02 0.403E-01
RMM: 7 -0.162729967185E+04 0.85281E-03 -0.41564E-03 2477 0.383E-02 0.343E-01
RMM: 8 -0.162729898338E+04 0.68847E-03 -0.19937E-03 2475 0.282E-02 0.216E-01
RMM: 9 -0.162730189532E+04 -0.29119E-02 -0.18523E-03 2594 0.217E-02 0.283E-01
RMM: 10 -0.162729932568E+04 0.25696E-02 -0.13445E-03 2599 0.193E-02 0.176E-01
RMM: 11 -0.162729790129E+04 0.14244E-02 -0.53360E-04 2476 0.136E-02 0.103E-01
RMM: 12 -0.162729763385E+04 0.26744E-03 -0.15461E-04 2298 0.835E-03 0.391E-02
RMM: 13 -0.162729761476E+04 0.19082E-04 -0.50894E-05 1817 0.427E-03 0.274E-02
RMM: 14 -0.162729760829E+04 0.64749E-05 -0.18428E-05 1489 0.258E-03
3069 T= 1553. E= -.14736786E+04 F= -.16272976E+04 E0= -.16272589E+04 EK= 0.57604E+02 SP= 0.96E+02 SK= 0.23E-01
Information: wavefunction orthogonal band 1207 0.8822
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162737049818E+04 -0.72883E-01 -0.13853E+00 2425 0.812E-01 0.521E-01
RMM: 2 -0.162758892386E+04 -0.21843E+00 -0.43331E-01 2946 0.320E-01 0.243E+00
RMM: 3 -0.162744704829E+04 0.14188E+00 -0.56820E-02 2600 0.136E-01 0.133E+00
RMM: 4 -0.162774810000E+04 -0.30105E+00 -0.43776E-02 2620 0.101E-01 0.260E+00
RMM: 5 -0.162749460292E+04 0.25350E+00 -0.25061E-02 2522 0.840E-02 0.167E+00
RMM: 6 -0.162741605959E+04 0.78543E-01 -0.10510E-02 2490 0.617E-02 0.424E-01
RMM: 7 -0.162741939613E+04 -0.33365E-02 -0.51526E-03 2552 0.395E-02 0.393E-01
RMM: 8 -0.162742565162E+04 -0.62555E-02 -0.45929E-03 2618 0.329E-02 0.486E-01
RMM: 9 -0.162741456080E+04 0.11091E-01 -0.24776E-03 2548 0.275E-02 0.182E-01
RMM: 10 -0.162741396393E+04 0.59686E-03 -0.89975E-04 2446 0.196E-02 0.139E-01
RMM: 11 -0.162741380935E+04 0.15458E-03 -0.38525E-04 2417 0.133E-02 0.947E-02
RMM: 12 -0.162741371059E+04 0.98767E-04 -0.13721E-04 2299 0.791E-03 0.467E-02
RMM: 13 -0.162741368391E+04 0.26681E-04 -0.50420E-05 1863 0.443E-03 0.217E-02
RMM: 14 -0.162741368013E+04 0.37748E-05 -0.19409E-05 1493 0.267E-03
3070 T= 1562. E= -.14736919E+04 F= -.16274137E+04 E0= -.16273787E+04 EK= 0.57942E+02 SP= 0.96E+02 SK= 0.14E-01
Information: wavefunction orthogonal band 1204 0.8905
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162796400568E+04 -0.55032E+00 -0.14243E+00 2425 0.822E-01 0.563E-01
RMM: 2 -0.162809898104E+04 -0.13498E+00 -0.45017E-01 2955 0.323E-01 0.194E+00
RMM: 3 -0.162806740635E+04 0.31575E-01 -0.55072E-02 2622 0.133E-01 0.164E+00
RMM: 4 -0.162810011845E+04 -0.32712E-01 -0.30605E-02 2650 0.882E-02 0.112E+00
RMM: 5 -0.162810375040E+04 -0.36320E-02 -0.14019E-02 2518 0.613E-02 0.167E+00
RMM: 6 -0.162801330185E+04 0.90449E-01 -0.77711E-03 2510 0.491E-02 0.493E-01
RMM: 7 -0.162801396763E+04 -0.66578E-03 -0.58048E-03 2609 0.388E-02 0.352E-01
RMM: 8 -0.162802168733E+04 -0.77197E-02 -0.44163E-03 2624 0.330E-02 0.498E-01
RMM: 9 -0.162801092081E+04 0.10767E-01 -0.25224E-03 2551 0.279E-02 0.256E-01
RMM: 10 -0.162800983560E+04 0.10852E-02 -0.11638E-03 2475 0.220E-02 0.147E-01
RMM: 11 -0.162800958945E+04 0.24615E-03 -0.50826E-04 2447 0.148E-02 0.991E-02
RMM: 12 -0.162800947139E+04 0.11806E-03 -0.17634E-04 2316 0.907E-03 0.578E-02
RMM: 13 -0.162800943286E+04 0.38530E-04 -0.55167E-05 1970 0.492E-03 0.251E-02
RMM: 14 -0.162800943046E+04 0.23981E-05 -0.23302E-05 1558 0.280E-03
3071 T= 1582. E= -.14737207E+04 F= -.16280094E+04 E0= -.16279822E+04 EK= 0.58688E+02 SP= 0.96E+02 SK= 0.64E-02
Information: wavefunction orthogonal band 1204 0.8684
Information: wavefunction orthogonal band 1208 0.8848
Information: wavefunction orthogonal band 1209 0.8752
Information: wavefunction orthogonal band 1210 0.8811
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162873360345E+04 -0.72417E+00 -0.13211E+00 2420 0.817E-01 0.603E-01
RMM: 2 -0.162878183069E+04 -0.48227E-01 -0.37982E-01 2933 0.310E-01 0.778E-01
RMM: 3 -0.162919356300E+04 -0.41173E+00 -0.65822E-02 2570 0.142E-01 0.412E+00
RMM: 4 -0.162898075468E+04 0.21281E+00 -0.36890E-02 2490 0.111E-01 0.250E+00
RMM: 5 -0.162879371562E+04 0.18704E+00 -0.14999E-02 2484 0.751E-02 0.746E-01
RMM: 6 -0.162878468589E+04 0.90297E-02 -0.89598E-03 2558 0.516E-02 0.532E-01
RMM: 7 -0.162877673548E+04 0.79504E-02 -0.36312E-03 2495 0.331E-02 0.417E-01
RMM: 8 -0.162877572409E+04 0.10114E-02 -0.22270E-03 2505 0.272E-02 0.306E-01
RMM: 9 -0.162877725510E+04 -0.15310E-02 -0.20012E-03 2602 0.226E-02 0.299E-01
RMM: 10 -0.162877304682E+04 0.42083E-02 -0.12183E-03 2574 0.192E-02 0.150E-01
RMM: 11 -0.162877319421E+04 -0.14739E-03 -0.74629E-04 2529 0.162E-02 0.137E-01
RMM: 12 -0.162877259493E+04 0.59927E-03 -0.32014E-04 2445 0.112E-02 0.692E-02
RMM: 13 -0.162877248362E+04 0.11131E-03 -0.85318E-05 2248 0.625E-03 0.355E-02
RMM: 14 -0.162877247220E+04 0.11426E-04 -0.29918E-05 1634 0.340E-03 0.234E-02
RMM: 15 -0.162877246813E+04 0.40653E-05 -0.10763E-05 1380 0.206E-03
3072 T= 1604. E= -.14737521E+04 F= -.16287725E+04 E0= -.16287575E+04 EK= 0.59520E+02 SP= 0.95E+02 SK= 0.82E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162927881425E+04 -0.50634E+00 -0.13539E+00 2420 0.832E-01 0.620E-01
RMM: 2 -0.162936967868E+04 -0.90864E-01 -0.36337E-01 2901 0.315E-01 0.139E+00
RMM: 3 -0.162946104584E+04 -0.91367E-01 -0.57921E-02 2627 0.134E-01 0.245E+00
RMM: 4 -0.162942746625E+04 0.33580E-01 -0.33801E-02 2513 0.103E-01 0.139E+00
RMM: 5 -0.162941758365E+04 0.98826E-02 -0.16415E-02 2508 0.712E-02 0.164E+00
RMM: 6 -0.162932014493E+04 0.97439E-01 -0.77347E-03 2490 0.502E-02 0.511E-01
RMM: 7 -0.162932081462E+04 -0.66970E-03 -0.44331E-03 2538 0.383E-02 0.397E-01
RMM: 8 -0.162932334665E+04 -0.25320E-02 -0.32372E-03 2573 0.291E-02 0.404E-01
RMM: 9 -0.162931744221E+04 0.59044E-02 -0.20749E-03 2558 0.250E-02 0.235E-01
RMM: 10 -0.162931658655E+04 0.85566E-03 -0.11113E-03 2494 0.208E-02 0.162E-01
RMM: 11 -0.162931626612E+04 0.32044E-03 -0.51582E-04 2431 0.154E-02 0.806E-02
RMM: 12 -0.162931625480E+04 0.11323E-04 -0.19603E-04 2386 0.913E-03 0.700E-02
RMM: 13 -0.162931612607E+04 0.12873E-03 -0.64689E-05 2096 0.519E-03 0.276E-02
RMM: 14 -0.162931611656E+04 0.95052E-05 -0.24469E-05 1572 0.293E-03
3073 T= 1619. E= -.14737655E+04 F= -.16293161E+04 E0= -.16293152E+04 EK= 0.60050E+02 SP= 0.95E+02 SK= 0.11E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162943156433E+04 -0.11544E+00 -0.13980E+00 2420 0.836E-01 0.591E-01
RMM: 2 -0.162949339235E+04 -0.61828E-01 -0.36847E-01 2897 0.322E-01 0.938E-01
RMM: 3 -0.162970346841E+04 -0.21008E+00 -0.62277E-02 2636 0.137E-01 0.301E+00
RMM: 4 -0.162955900047E+04 0.14447E+00 -0.31956E-02 2489 0.104E-01 0.142E+00
RMM: 5 -0.162955174838E+04 0.72521E-02 -0.15592E-02 2515 0.710E-02 0.142E+00
RMM: 6 -0.162947513787E+04 0.76611E-01 -0.74976E-03 2496 0.487E-02 0.438E-01
RMM: 7 -0.162947617188E+04 -0.10340E-02 -0.41672E-03 2506 0.379E-02 0.443E-01
RMM: 8 -0.162947560815E+04 0.56373E-03 -0.27673E-03 2536 0.279E-02 0.382E-01
RMM: 9 -0.162947057440E+04 0.50338E-02 -0.14342E-03 2498 0.227E-02 0.197E-01
RMM: 10 -0.162947046838E+04 0.10602E-03 -0.10877E-03 2527 0.203E-02 0.176E-01
RMM: 11 -0.162947013801E+04 0.33037E-03 -0.51654E-04 2451 0.153E-02 0.869E-02
RMM: 12 -0.162947005328E+04 0.84729E-04 -0.18429E-04 2349 0.901E-03 0.523E-02
RMM: 13 -0.162947001620E+04 0.37087E-04 -0.64899E-05 2054 0.480E-03 0.322E-02
RMM: 14 -0.162947000246E+04 0.13733E-04 -0.24080E-05 1568 0.292E-03 0.193E-02
RMM: 15 -0.162946999882E+04 0.36420E-05 -0.11042E-05 1378 0.202E-03
3074 T= 1620. E= -.14737636E+04 F= -.16294700E+04 E0= -.16294805E+04 EK= 0.60088E+02 SP= 0.96E+02 SK= 0.98E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162924019865E+04 0.22980E+00 -0.14755E+00 2421 0.845E-01 0.550E-01
RMM: 2 -0.162928819252E+04 -0.47994E-01 -0.40435E-01 2925 0.331E-01 0.651E-01
RMM: 3 -0.162965937086E+04 -0.37118E+00 -0.69269E-02 2608 0.145E-01 0.381E+00
RMM: 4 -0.162929267942E+04 0.36669E+00 -0.23476E-02 2466 0.955E-02 0.569E-01
RMM: 5 -0.162933125764E+04 -0.38578E-01 -0.12082E-02 2633 0.590E-02 0.110E+00
RMM: 6 -0.162929218059E+04 0.39077E-01 -0.59549E-03 2486 0.417E-02 0.526E-01
RMM: 7 -0.162928613292E+04 0.60477E-02 -0.34587E-03 2514 0.329E-02 0.356E-01
RMM: 8 -0.162928967740E+04 -0.35445E-02 -0.22779E-03 2527 0.266E-02 0.377E-01
RMM: 9 -0.162928419654E+04 0.54809E-02 -0.15882E-03 2553 0.214E-02 0.221E-01
RMM: 10 -0.162928405593E+04 0.14061E-03 -0.11370E-03 2550 0.201E-02 0.217E-01
RMM: 11 -0.162928294433E+04 0.11116E-02 -0.56157E-04 2465 0.158E-02 0.820E-02
RMM: 12 -0.162928287088E+04 0.73443E-04 -0.15572E-04 2335 0.843E-03 0.487E-02
RMM: 13 -0.162928283918E+04 0.31709E-04 -0.53030E-05 1891 0.442E-03 0.243E-02
RMM: 14 -0.162928283383E+04 0.53426E-05 -0.21892E-05 1515 0.263E-03
3075 T= 1609. E= -.14737566E+04 F= -.16292828E+04 E0= -.16292982E+04 EK= 0.59673E+02 SP= 0.96E+02 SK= 0.26E-01
Information: wavefunction orthogonal band 1209 0.8815
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162883320947E+04 0.44963E+00 -0.14271E+00 2421 0.833E-01 0.564E-01
RMM: 2 -0.162892632309E+04 -0.93114E-01 -0.41308E-01 2932 0.325E-01 0.124E+00
RMM: 3 -0.162898638729E+04 -0.60064E-01 -0.58344E-02 2637 0.134E-01 0.213E+00
RMM: 4 -0.162895729770E+04 0.29090E-01 -0.38269E-02 2554 0.103E-01 0.109E+00
RMM: 5 -0.162888140973E+04 0.75888E-01 -0.13086E-02 2452 0.696E-02 0.496E-01
RMM: 6 -0.162887757090E+04 0.38388E-02 -0.52097E-03 2566 0.407E-02 0.267E-01
RMM: 7 -0.162893007723E+04 -0.52506E-01 -0.56934E-03 2607 0.330E-02 0.101E+00
RMM: 8 -0.162888665030E+04 0.43427E-01 -0.51782E-03 2652 0.361E-02 0.723E-01
RMM: 9 -0.162887688098E+04 0.97693E-02 -0.28384E-03 2588 0.294E-02 0.206E-01
RMM: 10 -0.162887633979E+04 0.54119E-03 -0.12212E-03 2486 0.220E-02 0.182E-01
RMM: 11 -0.162887594711E+04 0.39268E-03 -0.47384E-04 2422 0.147E-02 0.967E-02
RMM: 12 -0.162887583456E+04 0.11254E-03 -0.15863E-04 2308 0.854E-03 0.438E-02
RMM: 13 -0.162887581336E+04 0.21206E-04 -0.58767E-05 2007 0.476E-03 0.241E-02
RMM: 14 -0.162887580860E+04 0.47556E-05 -0.22714E-05 1550 0.285E-03
3076 T= 1589. E= -.14737357E+04 F= -.16288758E+04 E0= -.16288889E+04 EK= 0.58948E+02 SP= 0.96E+02 SK= 0.47E-01
Information: wavefunction orthogonal band 1208 0.8750
Information: wavefunction orthogonal band 1210 0.8795
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162835268899E+04 0.52312E+00 -0.12993E+00 2421 0.799E-01 0.559E-01
RMM: 2 -0.162849435585E+04 -0.14167E+00 -0.38373E-01 2921 0.312E-01 0.209E+00
RMM: 3 -0.162843954211E+04 0.54814E-01 -0.54998E-02 2594 0.133E-01 0.135E+00
RMM: 4 -0.162869875196E+04 -0.25921E+00 -0.39419E-02 2611 0.971E-02 0.230E+00
RMM: 5 -0.162842589060E+04 0.27286E+00 -0.19431E-02 2514 0.754E-02 0.119E+00
RMM: 6 -0.162839722889E+04 0.28662E-01 -0.99909E-03 2523 0.550E-02 0.427E-01
RMM: 7 -0.162839551087E+04 0.17180E-02 -0.48394E-03 2531 0.388E-02 0.346E-01
RMM: 8 -0.162840350255E+04 -0.79917E-02 -0.38446E-03 2589 0.307E-02 0.468E-01
RMM: 9 -0.162839225350E+04 0.11249E-01 -0.21476E-03 2527 0.260E-02 0.187E-01
RMM: 10 -0.162839183499E+04 0.41851E-03 -0.86904E-04 2448 0.194E-02 0.118E-01
RMM: 11 -0.162839172574E+04 0.10925E-03 -0.33458E-04 2420 0.124E-02 0.721E-02
RMM: 12 -0.162839167964E+04 0.46103E-04 -0.11659E-04 2304 0.707E-03 0.462E-02
RMM: 13 -0.162839163997E+04 0.39670E-04 -0.49215E-05 1821 0.402E-03 0.279E-02
RMM: 14 -0.162839163297E+04 0.69980E-05 -0.16305E-05 1453 0.253E-03
3077 T= 1565. E= -.14737275E+04 F= -.16283916E+04 E0= -.16283955E+04 EK= 0.58053E+02 SP= 0.97E+02 SK= 0.67E-01
Information: wavefunction orthogonal band 1203 0.8895
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162787476152E+04 0.51688E+00 -0.12470E+00 2420 0.783E-01 0.548E-01
RMM: 2 -0.162796267208E+04 -0.87911E-01 -0.35835E-01 2921 0.302E-01 0.142E+00
RMM: 3 -0.162799218102E+04 -0.29509E-01 -0.51347E-02 2625 0.127E-01 0.177E+00
RMM: 4 -0.162829172805E+04 -0.29955E+00 -0.37227E-02 2555 0.994E-02 0.311E+00
RMM: 5 -0.162791952548E+04 0.37220E+00 -0.17776E-02 2502 0.766E-02 0.588E-01
RMM: 6 -0.162791972871E+04 -0.20323E-03 -0.84440E-03 2561 0.514E-02 0.464E-01
RMM: 7 -0.162791530601E+04 0.44227E-02 -0.34388E-03 2473 0.335E-02 0.383E-01
RMM: 8 -0.162791593267E+04 -0.62666E-03 -0.23063E-03 2542 0.266E-02 0.300E-01
RMM: 9 -0.162791466650E+04 0.12662E-02 -0.17131E-03 2567 0.211E-02 0.273E-01
RMM: 10 -0.162791167696E+04 0.29895E-02 -0.10137E-03 2507 0.198E-02 0.134E-01
RMM: 11 -0.162791149427E+04 0.18270E-03 -0.37820E-04 2422 0.132E-02 0.675E-02
RMM: 12 -0.162791144531E+04 0.48961E-04 -0.12725E-04 2307 0.748E-03 0.455E-02
RMM: 13 -0.162791142345E+04 0.21859E-04 -0.48811E-05 1840 0.415E-03 0.320E-02
RMM: 14 -0.162791139743E+04 0.26015E-04 -0.17945E-05 1464 0.261E-03 0.137E-02
RMM: 15 -0.162791139714E+04 0.28983E-06 -0.73322E-06 1375 0.165E-03
3078 T= 1540. E= -.14737128E+04 F= -.16279114E+04 E0= -.16279005E+04 EK= 0.57113E+02 SP= 0.97E+02 SK= 0.83E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162749613476E+04 0.41526E+00 -0.12468E+00 2420 0.779E-01 0.545E-01
RMM: 2 -0.162754525965E+04 -0.49125E-01 -0.36269E-01 2940 0.301E-01 0.713E-01
RMM: 3 -0.162786571362E+04 -0.32045E+00 -0.59598E-02 2619 0.133E-01 0.360E+00
RMM: 4 -0.162762071028E+04 0.24500E+00 -0.35182E-02 2511 0.104E-01 0.171E+00
RMM: 5 -0.162753704646E+04 0.83664E-01 -0.13317E-02 2459 0.737E-02 0.464E-01
RMM: 6 -0.162754984572E+04 -0.12799E-01 -0.66789E-03 2549 0.449E-02 0.694E-01
RMM: 7 -0.162754015659E+04 0.96891E-02 -0.27793E-03 2574 0.256E-02 0.432E-01
RMM: 8 -0.162753425230E+04 0.59043E-02 -0.16658E-03 2504 0.242E-02 0.213E-01
RMM: 9 -0.162753632663E+04 -0.20743E-02 -0.13598E-03 2564 0.216E-02 0.261E-01
RMM: 10 -0.162753707555E+04 -0.74892E-03 -0.17573E-03 2729 0.202E-02 0.279E-01
RMM: 11 -0.162753370709E+04 0.33685E-02 -0.88063E-04 2548 0.169E-02 0.126E-01
RMM: 12 -0.162753342679E+04 0.28030E-03 -0.27852E-04 2367 0.108E-02 0.544E-02
RMM: 13 -0.162753339078E+04 0.36006E-04 -0.75072E-05 2162 0.571E-03 0.267E-02
RMM: 14 -0.162753338445E+04 0.63290E-05 -0.33108E-05 1664 0.306E-03
3079 T= 1516. E= -.14737152E+04 F= -.16275334E+04 E0= -.16275057E+04 EK= 0.56229E+02 SP= 0.97E+02 SK= 0.92E-01
Information: wavefunction orthogonal band 1208 0.8982
Information: wavefunction orthogonal band 1209 0.8778
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162715953784E+04 0.37385E+00 -0.12031E+00 2422 0.763E-01 0.549E-01
RMM: 2 -0.162720492798E+04 -0.45390E-01 -0.35985E-01 2934 0.296E-01 0.570E-01
RMM: 3 -0.162753914121E+04 -0.33421E+00 -0.60937E-02 2582 0.135E-01 0.294E+00
RMM: 4 -0.162727036100E+04 0.26878E+00 -0.30052E-02 2453 0.102E-01 0.149E+00
RMM: 5 -0.162729205611E+04 -0.21695E-01 -0.14390E-02 2575 0.658E-02 0.190E+00
RMM: 6 -0.162720099867E+04 0.91057E-01 -0.68187E-03 2493 0.466E-02 0.446E-01
RMM: 7 -0.162719985474E+04 0.11439E-02 -0.43593E-03 2529 0.373E-02 0.357E-01
RMM: 8 -0.162720703149E+04 -0.71768E-02 -0.33828E-03 2589 0.296E-02 0.445E-01
RMM: 9 -0.162719751941E+04 0.95121E-02 -0.20942E-03 2559 0.242E-02 0.221E-01
RMM: 10 -0.162719677563E+04 0.74378E-03 -0.97260E-04 2480 0.198E-02 0.161E-01
RMM: 11 -0.162719656265E+04 0.21299E-03 -0.49721E-04 2447 0.151E-02 0.125E-01
RMM: 12 -0.162719640087E+04 0.16177E-03 -0.20217E-04 2356 0.967E-03 0.651E-02
RMM: 13 -0.162719634612E+04 0.54752E-04 -0.64353E-05 2130 0.543E-03 0.282E-02
RMM: 14 -0.162719633992E+04 0.62026E-05 -0.23524E-05 1546 0.294E-03
3080 T= 1493. E= -.14737214E+04 F= -.16271963E+04 E0= -.16271554E+04 EK= 0.55375E+02 SP= 0.98E+02 SK= 0.93E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162671558596E+04 0.48076E+00 -0.12335E+00 2421 0.766E-01 0.571E-01
RMM: 2 -0.162680661350E+04 -0.91028E-01 -0.37723E-01 2934 0.302E-01 0.150E+00
RMM: 3 -0.162686625231E+04 -0.59639E-01 -0.52024E-02 2601 0.129E-01 0.215E+00
RMM: 4 -0.162703458037E+04 -0.16833E+00 -0.43438E-02 2637 0.992E-02 0.211E+00
RMM: 5 -0.162684981229E+04 0.18477E+00 -0.23275E-02 2528 0.804E-02 0.194E+00
RMM: 6 -0.162675956876E+04 0.90244E-01 -0.13718E-02 2542 0.654E-02 0.514E-01
RMM: 7 -0.162675425820E+04 0.53106E-02 -0.48408E-03 2529 0.398E-02 0.270E-01
RMM: 8 -0.162676488481E+04 -0.10627E-01 -0.32782E-03 2570 0.290E-02 0.455E-01
RMM: 9 -0.162675513856E+04 0.97463E-02 -0.22305E-03 2567 0.244E-02 0.279E-01
RMM: 10 -0.162675364052E+04 0.14980E-02 -0.11684E-03 2514 0.209E-02 0.188E-01
RMM: 11 -0.162675333482E+04 0.30570E-03 -0.57503E-04 2475 0.155E-02 0.111E-01
RMM: 12 -0.162675317499E+04 0.15983E-03 -0.23766E-04 2403 0.102E-02 0.625E-02
RMM: 13 -0.162675312052E+04 0.54473E-04 -0.76553E-05 2212 0.583E-03 0.319E-02
RMM: 14 -0.162675310869E+04 0.11828E-04 -0.30019E-05 1636 0.319E-03 0.228E-02
RMM: 15 -0.162675310076E+04 0.79247E-05 -0.12940E-05 1384 0.216E-03
3081 T= 1467. E= -.14737287E+04 F= -.16267531E+04 E0= -.16267056E+04 EK= 0.54429E+02 SP= 0.99E+02 SK= 0.86E-01
Information: wavefunction orthogonal band 1202 0.8794
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162606892976E+04 0.68418E+00 -0.12698E+00 2421 0.789E-01 0.598E-01
RMM: 2 -0.162616984178E+04 -0.10091E+00 -0.35706E-01 2929 0.305E-01 0.146E+00
RMM: 3 -0.162622445308E+04 -0.54611E-01 -0.52668E-02 2627 0.128E-01 0.226E+00
RMM: 4 -0.162626723860E+04 -0.42786E-01 -0.43240E-02 2524 0.109E-01 0.254E+00
RMM: 5 -0.162631283932E+04 -0.45601E-01 -0.28603E-02 2559 0.892E-02 0.199E+00
RMM: 6 -0.162611500542E+04 0.19783E+00 -0.12074E-02 2495 0.627E-02 0.600E-01
RMM: 7 -0.162610694707E+04 0.80584E-02 -0.59538E-03 2531 0.444E-02 0.357E-01
RMM: 8 -0.162612113594E+04 -0.14189E-01 -0.53292E-03 2601 0.362E-02 0.638E-01
RMM: 9 -0.162610632074E+04 0.14815E-01 -0.33780E-03 2568 0.318E-02 0.280E-01
RMM: 10 -0.162610487346E+04 0.14473E-02 -0.15227E-03 2496 0.237E-02 0.180E-01
RMM: 11 -0.162610452742E+04 0.34603E-03 -0.77771E-04 2469 0.177E-02 0.125E-01
RMM: 12 -0.162610429156E+04 0.23586E-03 -0.30790E-04 2415 0.114E-02 0.837E-02
RMM: 13 -0.162610412754E+04 0.16402E-03 -0.10009E-04 2282 0.671E-03 0.328E-02
RMM: 14 -0.162610411220E+04 0.15336E-04 -0.37583E-05 1669 0.354E-03 0.249E-02
RMM: 15 -0.162610410215E+04 0.10053E-04 -0.14738E-05 1413 0.233E-03 0.150E-02
RMM: 16 -0.162610410067E+04 0.14787E-05 -0.68900E-06 1374 0.163E-03
3082 T= 1438. E= -.14737128E+04 F= -.16261041E+04 E0= -.16260559E+04 EK= 0.53338E+02 SP= 0.99E+02 SK= 0.72E-01
Information: wavefunction orthogonal band 1207 0.8917
Information: wavefunction orthogonal band 1210 0.8262
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162537725172E+04 0.72685E+00 -0.12702E+00 2421 0.803E-01 0.588E-01
RMM: 2 -0.162541860172E+04 -0.41350E-01 -0.32115E-01 2912 0.302E-01 0.738E-01
RMM: 3 -0.162577703727E+04 -0.35844E+00 -0.57677E-02 2588 0.133E-01 0.388E+00
RMM: 4 -0.162550321507E+04 0.27382E+00 -0.28289E-02 2468 0.100E-01 0.192E+00
RMM: 5 -0.162546943024E+04 0.33785E-01 -0.13280E-02 2504 0.670E-02 0.109E+00
RMM: 6 -0.162541719133E+04 0.52239E-01 -0.75576E-03 2551 0.474E-02 0.477E-01
RMM: 7 -0.162541551294E+04 0.16784E-02 -0.49499E-03 2528 0.396E-02 0.445E-01
RMM: 8 -0.162541691826E+04 -0.14053E-02 -0.31338E-03 2542 0.309E-02 0.433E-01
RMM: 9 -0.162541334478E+04 0.35735E-02 -0.24507E-03 2582 0.247E-02 0.291E-01
RMM: 10 -0.162541036918E+04 0.29756E-02 -0.16438E-03 2564 0.233E-02 0.188E-01
RMM: 11 -0.162540963516E+04 0.73401E-03 -0.58518E-04 2436 0.162E-02 0.935E-02
RMM: 12 -0.162540958477E+04 0.50394E-04 -0.19667E-04 2373 0.926E-03 0.657E-02
RMM: 13 -0.162540946123E+04 0.12354E-03 -0.62302E-05 2071 0.515E-03 0.293E-02
RMM: 14 -0.162540944752E+04 0.13707E-04 -0.20953E-05 1513 0.287E-03 0.168E-02
RMM: 15 -0.162540944629E+04 0.12314E-05 -0.86924E-06 1377 0.184E-03
3083 T= 1409. E= -.14736953E+04 F= -.16254094E+04 E0= -.16253640E+04 EK= 0.52267E+02 SP= 0.99E+02 SK= 0.51E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162489538208E+04 0.51407E+00 -0.12427E+00 2421 0.795E-01 0.544E-01
RMM: 2 -0.162495546623E+04 -0.60084E-01 -0.31213E-01 2900 0.300E-01 0.114E+00
RMM: 3 -0.162503859141E+04 -0.83125E-01 -0.48618E-02 2653 0.123E-01 0.214E+00
RMM: 4 -0.162529687243E+04 -0.25828E+00 -0.31999E-02 2517 0.969E-02 0.327E+00
RMM: 5 -0.162493121436E+04 0.36566E+00 -0.14896E-02 2480 0.724E-02 0.497E-01
RMM: 6 -0.162493202106E+04 -0.80670E-03 -0.60855E-03 2508 0.492E-02 0.424E-01
RMM: 7 -0.162493969977E+04 -0.76787E-02 -0.47068E-03 2562 0.355E-02 0.502E-01
RMM: 8 -0.162492969277E+04 0.10007E-01 -0.29513E-03 2555 0.284E-02 0.282E-01
RMM: 9 -0.162493253074E+04 -0.28380E-02 -0.21692E-03 2578 0.251E-02 0.369E-01
RMM: 10 -0.162492832732E+04 0.42034E-02 -0.14794E-03 2578 0.203E-02 0.238E-01
RMM: 11 -0.162492729067E+04 0.10366E-02 -0.64825E-04 2480 0.162E-02 0.110E-01
RMM: 12 -0.162492703060E+04 0.26007E-03 -0.20631E-04 2341 0.943E-03 0.734E-02
RMM: 13 -0.162492693216E+04 0.98443E-04 -0.61776E-05 2058 0.532E-03 0.276E-02
RMM: 14 -0.162492692148E+04 0.10674E-04 -0.20518E-05 1534 0.281E-03 0.155E-02
RMM: 15 -0.162492692148E+04 0.16444E-08 -0.82860E-06 1373 0.178E-03
3084 T= 1388. E= -.14736858E+04 F= -.16249269E+04 E0= -.16248858E+04 EK= 0.51484E+02 SP= 0.10E+03 SK= 0.29E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162478467778E+04 0.14224E+00 -0.12272E+00 2421 0.785E-01 0.542E-01
RMM: 2 -0.162486350443E+04 -0.78827E-01 -0.32263E-01 2906 0.299E-01 0.129E+00
RMM: 3 -0.162491415106E+04 -0.50647E-01 -0.48896E-02 2647 0.124E-01 0.194E+00
RMM: 4 -0.162515781969E+04 -0.24367E+00 -0.38930E-02 2617 0.953E-02 0.256E+00
RMM: 5 -0.162487590888E+04 0.28191E+00 -0.20749E-02 2528 0.775E-02 0.170E+00
RMM: 6 -0.162482015621E+04 0.55753E-01 -0.11106E-02 2530 0.602E-02 0.381E-01
RMM: 7 -0.162481998939E+04 0.16682E-03 -0.45421E-03 2531 0.391E-02 0.355E-01
RMM: 8 -0.162482766472E+04 -0.76753E-02 -0.36491E-03 2578 0.311E-02 0.482E-01
RMM: 9 -0.162481858447E+04 0.90803E-02 -0.22571E-03 2547 0.261E-02 0.217E-01
RMM: 10 -0.162481804298E+04 0.54149E-03 -0.12531E-03 2506 0.209E-02 0.191E-01
RMM: 11 -0.162481734998E+04 0.69300E-03 -0.56863E-04 2465 0.150E-02 0.113E-01
RMM: 12 -0.162481706491E+04 0.28507E-03 -0.20053E-04 2349 0.950E-03 0.600E-02
RMM: 13 -0.162481700577E+04 0.59140E-04 -0.61725E-05 2077 0.529E-03 0.269E-02
RMM: 14 -0.162481699823E+04 0.75419E-05 -0.20829E-05 1506 0.277E-03
3085 T= 1379. E= -.14736786E+04 F= -.16248170E+04 E0= -.16247798E+04 EK= 0.51169E+02 SP= 0.10E+03 SK= 0.11E-01
Information: wavefunction orthogonal band 1209 0.8919
Information: wavefunction orthogonal band 1210 0.8867
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162506870438E+04 -0.25170E+00 -0.12410E+00 2421 0.798E-01 0.581E-01
RMM: 2 -0.162529930110E+04 -0.23060E+00 -0.33180E-01 2890 0.300E-01 0.272E+00
RMM: 3 -0.162512896981E+04 0.17033E+00 -0.52292E-02 2578 0.131E-01 0.117E+00
RMM: 4 -0.162566858426E+04 -0.53961E+00 -0.48254E-02 2548 0.109E-01 0.368E+00
RMM: 5 -0.162511383453E+04 0.55475E+00 -0.25194E-02 2507 0.893E-02 0.868E-01
RMM: 6 -0.162511161231E+04 0.22222E-02 -0.10586E-02 2532 0.596E-02 0.531E-01
RMM: 7 -0.162510579242E+04 0.58199E-02 -0.47813E-03 2495 0.387E-02 0.440E-01
RMM: 8 -0.162511126643E+04 -0.54740E-02 -0.40661E-03 2572 0.337E-02 0.449E-01
RMM: 9 -0.162510348087E+04 0.77856E-02 -0.23788E-03 2540 0.256E-02 0.209E-01
RMM: 10 -0.162510152249E+04 0.19584E-02 -0.11001E-03 2490 0.193E-02 0.149E-01
RMM: 11 -0.162510105850E+04 0.46400E-03 -0.44949E-04 2445 0.134E-02 0.103E-01
RMM: 12 -0.162510088779E+04 0.17071E-03 -0.18857E-04 2362 0.889E-03 0.574E-02
RMM: 13 -0.162510079583E+04 0.91952E-04 -0.63228E-05 2042 0.506E-03 0.298E-02
RMM: 14 -0.162510078157E+04 0.14262E-04 -0.23070E-05 1552 0.281E-03 0.202E-02
RMM: 15 -0.162510077508E+04 0.64939E-05 -0.95372E-06 1375 0.188E-03
3086 T= 1384. E= -.14736916E+04 F= -.16251008E+04 E0= -.16250668E+04 EK= 0.51331E+02 SP= 0.10E+03 SK= 0.16E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162558496493E+04 -0.48418E+00 -0.13010E+00 2420 0.813E-01 0.616E-01
RMM: 2 -0.162568532434E+04 -0.10036E+00 -0.35182E-01 2904 0.302E-01 0.146E+00
RMM: 3 -0.162574679954E+04 -0.61475E-01 -0.54078E-02 2634 0.130E-01 0.232E+00
RMM: 4 -0.162591204737E+04 -0.16525E+00 -0.43745E-02 2544 0.107E-01 0.277E+00
RMM: 5 -0.162571742308E+04 0.19462E+00 -0.24142E-02 2530 0.843E-02 0.144E+00
RMM: 6 -0.162562499429E+04 0.92429E-01 -0.10256E-02 2489 0.599E-02 0.448E-01
RMM: 7 -0.162562399226E+04 0.10020E-02 -0.59258E-03 2576 0.405E-02 0.362E-01
RMM: 8 -0.162563669220E+04 -0.12700E-01 -0.45165E-03 2585 0.331E-02 0.643E-01
RMM: 9 -0.162562094771E+04 0.15744E-01 -0.26920E-03 2557 0.290E-02 0.218E-01
RMM: 10 -0.162562053752E+04 0.41019E-03 -0.12488E-03 2480 0.225E-02 0.180E-01
RMM: 11 -0.162562022055E+04 0.31697E-03 -0.59601E-04 2451 0.163E-02 0.107E-01
RMM: 12 -0.162562012598E+04 0.94564E-04 -0.20903E-04 2351 0.970E-03 0.705E-02
RMM: 13 -0.162562003773E+04 0.88258E-04 -0.69185E-05 2141 0.555E-03 0.258E-02
RMM: 14 -0.162562003143E+04 0.62984E-05 -0.27918E-05 1598 0.306E-03
3087 T= 1397. E= -.14737105E+04 F= -.16256200E+04 E0= -.16255895E+04 EK= 0.51820E+02 SP= 0.10E+03 SK= 0.45E-03
Information: wavefunction orthogonal band 1205 0.8800
Information: wavefunction orthogonal band 1207 0.8973
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162612050102E+04 -0.50046E+00 -0.12327E+00 2420 0.792E-01 0.625E-01
RMM: 2 -0.162623418361E+04 -0.11368E+00 -0.32831E-01 2915 0.294E-01 0.166E+00
RMM: 3 -0.162626041209E+04 -0.26228E-01 -0.51796E-02 2604 0.128E-01 0.211E+00
RMM: 4 -0.162670658849E+04 -0.44618E+00 -0.52219E-02 2585 0.109E-01 0.352E+00
RMM: 5 -0.162622632772E+04 0.48026E+00 -0.33040E-02 2536 0.966E-02 0.159E+00
RMM: 6 -0.162615973895E+04 0.66589E-01 -0.14412E-02 2512 0.702E-02 0.543E-01
RMM: 7 -0.162615948780E+04 0.25115E-03 -0.67892E-03 2552 0.445E-02 0.417E-01
RMM: 8 -0.162617168110E+04 -0.12193E-01 -0.57054E-03 2620 0.352E-02 0.574E-01
RMM: 9 -0.162615405343E+04 0.17628E-01 -0.27965E-03 2533 0.286E-02 0.206E-01
RMM: 10 -0.162615379145E+04 0.26199E-03 -0.12061E-03 2463 0.224E-02 0.159E-01
RMM: 11 -0.162615354034E+04 0.25111E-03 -0.57667E-04 2449 0.157E-02 0.118E-01
RMM: 12 -0.162615331064E+04 0.22970E-03 -0.20318E-04 2340 0.951E-03 0.505E-02
RMM: 13 -0.162615326602E+04 0.44621E-04 -0.74183E-05 2145 0.523E-03 0.264E-02
RMM: 14 -0.162615326261E+04 0.34096E-05 -0.23971E-05 1575 0.299E-03
3088 T= 1413. E= -.14737336E+04 F= -.16261533E+04 E0= -.16261287E+04 EK= 0.52407E+02 SP= 0.10E+03 SK= 0.54E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162644455851E+04 -0.29129E+00 -0.12597E+00 2421 0.789E-01 0.630E-01
RMM: 2 -0.162655692249E+04 -0.11236E+00 -0.34581E-01 2911 0.298E-01 0.144E+00
RMM: 3 -0.162660915885E+04 -0.52236E-01 -0.55398E-02 2579 0.132E-01 0.224E+00
RMM: 4 -0.162701587452E+04 -0.40672E+00 -0.54013E-02 2535 0.120E-01 0.437E+00
RMM: 5 -0.162659545010E+04 0.42042E+00 -0.33699E-02 2533 0.999E-02 0.166E+00
RMM: 6 -0.162648688979E+04 0.10856E+00 -0.14157E-02 2486 0.727E-02 0.474E-01
RMM: 7 -0.162648300362E+04 0.38862E-02 -0.51533E-03 2508 0.425E-02 0.411E-01
RMM: 8 -0.162649357815E+04 -0.10575E-01 -0.42770E-03 2561 0.341E-02 0.574E-01
RMM: 9 -0.162648081163E+04 0.12767E-01 -0.25591E-03 2551 0.268E-02 0.231E-01
RMM: 10 -0.162648039724E+04 0.41439E-03 -0.12109E-03 2490 0.213E-02 0.206E-01
RMM: 11 -0.162647980159E+04 0.59565E-03 -0.64790E-04 2475 0.161E-02 0.117E-01
RMM: 12 -0.162647946020E+04 0.34139E-03 -0.22509E-04 2337 0.998E-03 0.596E-02
RMM: 13 -0.162647941749E+04 0.42711E-04 -0.71152E-05 2151 0.552E-03 0.250E-02
RMM: 14 -0.162647940984E+04 0.76452E-05 -0.29386E-05 1617 0.300E-03
3089 T= 1425. E= -.14737433E+04 F= -.16264794E+04 E0= -.16264626E+04 EK= 0.52878E+02 SP= 0.10E+03 SK= 0.14E-01
Information: wavefunction orthogonal band 1208 0.8951
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162647339423E+04 0.60233E-02 -0.12894E+00 2421 0.787E-01 0.574E-01
RMM: 2 -0.162670555060E+04 -0.23216E+00 -0.37406E-01 2913 0.304E-01 0.242E+00
RMM: 3 -0.162656851107E+04 0.13704E+00 -0.55996E-02 2592 0.133E-01 0.166E+00
RMM: 4 -0.162668497574E+04 -0.11646E+00 -0.47186E-02 2620 0.105E-01 0.176E+00
RMM: 5 -0.162670889959E+04 -0.23924E-01 -0.29939E-02 2551 0.868E-02 0.246E+00
RMM: 6 -0.162652087204E+04 0.18803E+00 -0.16991E-02 2528 0.745E-02 0.628E-01
RMM: 7 -0.162651123843E+04 0.96336E-02 -0.64008E-03 2518 0.463E-02 0.240E-01
RMM: 8 -0.162651461001E+04 -0.33716E-02 -0.28230E-03 2583 0.289E-02 0.318E-01
RMM: 9 -0.162651671603E+04 -0.21060E-02 -0.24543E-03 2588 0.256E-02 0.381E-01
RMM: 10 -0.162651227939E+04 0.44366E-02 -0.16720E-03 2587 0.214E-02 0.203E-01
RMM: 11 -0.162651112580E+04 0.11536E-02 -0.68276E-04 2478 0.159E-02 0.135E-01
RMM: 12 -0.162651071184E+04 0.41395E-03 -0.23800E-04 2382 0.102E-02 0.524E-02
RMM: 13 -0.162651066946E+04 0.42383E-04 -0.72461E-05 2201 0.562E-03 0.296E-02
RMM: 14 -0.162651066261E+04 0.68498E-05 -0.32556E-05 1659 0.334E-03
3090 T= 1432. E= -.14737408E+04 F= -.16265107E+04 E0= -.16265008E+04 EK= 0.53131E+02 SP= 0.10E+03 SK= 0.25E-01
Information: wavefunction orthogonal band 1209 0.8824
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162624967555E+04 0.26099E+00 -0.12745E+00 2420 0.775E-01 0.557E-01
RMM: 2 -0.162628980355E+04 -0.40128E-01 -0.38263E-01 2945 0.303E-01 0.506E-01
RMM: 3 -0.162697129547E+04 -0.68149E+00 -0.72036E-02 2591 0.145E-01 0.524E+00
RMM: 4 -0.162630822848E+04 0.66307E+00 -0.29345E-02 2467 0.105E-01 0.823E-01
RMM: 5 -0.162638328505E+04 -0.75057E-01 -0.16429E-02 2584 0.690E-02 0.136E+00
RMM: 6 -0.162630231073E+04 0.80974E-01 -0.78041E-03 2502 0.478E-02 0.822E-01
RMM: 7 -0.162629233666E+04 0.99741E-02 -0.51782E-03 2540 0.406E-02 0.383E-01
RMM: 8 -0.162629346946E+04 -0.11328E-02 -0.23553E-03 2528 0.267E-02 0.307E-01
RMM: 9 -0.162629335534E+04 0.11413E-03 -0.17277E-03 2566 0.212E-02 0.291E-01
RMM: 10 -0.162628957623E+04 0.37791E-02 -0.12981E-03 2554 0.204E-02 0.157E-01
RMM: 11 -0.162628953943E+04 0.36803E-04 -0.55919E-04 2467 0.153E-02 0.133E-01
RMM: 12 -0.162628920051E+04 0.33892E-03 -0.22491E-04 2359 0.997E-03 0.628E-02
RMM: 13 -0.162628912168E+04 0.78831E-04 -0.69860E-05 2160 0.547E-03 0.337E-02
RMM: 14 -0.162628909648E+04 0.25193E-04 -0.25196E-05 1567 0.300E-03 0.177E-02
RMM: 15 -0.162628909412E+04 0.23616E-05 -0.91691E-06 1373 0.181E-03
3091 T= 1434. E= -.14737286E+04 F= -.16262891E+04 E0= -.16262851E+04 EK= 0.53201E+02 SP= 0.99E+02 SK= 0.38E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162590187645E+04 0.38722E+00 -0.13245E+00 2422 0.790E-01 0.548E-01
RMM: 2 -0.162629430232E+04 -0.39243E+00 -0.42444E-01 2926 0.317E-01 0.373E+00
RMM: 3 -0.162595388380E+04 0.34042E+00 -0.61556E-02 2575 0.142E-01 0.815E-01
RMM: 4 -0.162632331658E+04 -0.36943E+00 -0.48910E-02 2546 0.115E-01 0.334E+00
RMM: 5 -0.162597757643E+04 0.34574E+00 -0.23109E-02 2497 0.851E-02 0.748E-01
RMM: 6 -0.162595086732E+04 0.26709E-01 -0.94835E-03 2531 0.562E-02 0.473E-01
RMM: 7 -0.162594627759E+04 0.45897E-02 -0.45904E-03 2511 0.384E-02 0.353E-01
RMM: 8 -0.162594452593E+04 0.17517E-02 -0.20746E-03 2452 0.289E-02 0.268E-01
RMM: 9 -0.162594668227E+04 -0.21563E-02 -0.13364E-03 2499 0.224E-02 0.257E-01
RMM: 10 -0.162594603093E+04 0.65135E-03 -0.13144E-03 2591 0.179E-02 0.251E-01
RMM: 11 -0.162594348593E+04 0.25450E-02 -0.62693E-04 2504 0.146E-02 0.866E-02
RMM: 12 -0.162594336382E+04 0.12210E-03 -0.16460E-04 2314 0.824E-03 0.585E-02
RMM: 13 -0.162594329801E+04 0.65816E-04 -0.63891E-05 2002 0.476E-03 0.242E-02
RMM: 14 -0.162594329189E+04 0.61223E-05 -0.20248E-05 1518 0.265E-03
3092 T= 1434. E= -.14737074E+04 F= -.16259433E+04 E0= -.16259441E+04 EK= 0.53214E+02 SP= 0.99E+02 SK= 0.53E-01
Information: wavefunction orthogonal band 1210 0.8755
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162567212222E+04 0.27118E+00 -0.13394E+00 2425 0.804E-01 0.555E-01
RMM: 2 -0.162596883187E+04 -0.29671E+00 -0.41515E-01 2935 0.313E-01 0.307E+00
RMM: 3 -0.162573032572E+04 0.23851E+00 -0.57535E-02 2605 0.136E-01 0.997E-01
RMM: 4 -0.162585962535E+04 -0.12930E+00 -0.39382E-02 2634 0.981E-02 0.148E+00
RMM: 5 -0.162583454041E+04 0.25085E-01 -0.19020E-02 2506 0.721E-02 0.176E+00
RMM: 6 -0.162571497037E+04 0.11957E+00 -0.90814E-03 2510 0.541E-02 0.385E-01
RMM: 7 -0.162571935215E+04 -0.43818E-02 -0.57539E-03 2590 0.403E-02 0.440E-01
RMM: 8 -0.162572310048E+04 -0.37483E-02 -0.41940E-03 2594 0.327E-02 0.497E-01
RMM: 9 -0.162571453634E+04 0.85641E-02 -0.24034E-03 2542 0.275E-02 0.217E-01
RMM: 10 -0.162571355478E+04 0.98157E-03 -0.88756E-04 2446 0.196E-02 0.131E-01
RMM: 11 -0.162571337492E+04 0.17986E-03 -0.35201E-04 2415 0.123E-02 0.818E-02
RMM: 12 -0.162571322770E+04 0.14722E-03 -0.11865E-04 2305 0.710E-03 0.392E-02
RMM: 13 -0.162571319735E+04 0.30348E-04 -0.54301E-05 1921 0.407E-03 0.271E-02
RMM: 14 -0.162571317638E+04 0.20979E-04 -0.16772E-05 1467 0.258E-03 0.131E-02
RMM: 15 -0.162571317546E+04 0.91622E-06 -0.72748E-06 1372 0.170E-03
3093 T= 1439. E= -.14736973E+04 F= -.16257132E+04 E0= -.16257170E+04 EK= 0.53390E+02 SP= 0.99E+02 SK= 0.71E-01
Information: wavefunction orthogonal band 1204 0.8681
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162576076878E+04 -0.47592E-01 -0.13070E+00 2428 0.787E-01 0.544E-01
RMM: 2 -0.162587640246E+04 -0.11563E+00 -0.40658E-01 2948 0.306E-01 0.172E+00
RMM: 3 -0.162585266274E+04 0.23740E-01 -0.50029E-02 2622 0.127E-01 0.148E+00
RMM: 4 -0.162607791002E+04 -0.22525E+00 -0.34736E-02 2507 0.101E-01 0.310E+00
RMM: 5 -0.162583503338E+04 0.24288E+00 -0.17862E-02 2495 0.774E-02 0.742E-01
RMM: 6 -0.162580655336E+04 0.28480E-01 -0.59624E-03 2524 0.471E-02 0.356E-01
RMM: 7 -0.162580494340E+04 0.16100E-02 -0.37822E-03 2516 0.348E-02 0.330E-01
RMM: 8 -0.162580441515E+04 0.52825E-03 -0.20221E-03 2485 0.275E-02 0.288E-01
RMM: 9 -0.162580718170E+04 -0.27665E-02 -0.18816E-03 2606 0.220E-02 0.265E-01
RMM: 10 -0.162580317262E+04 0.40091E-02 -0.14346E-03 2616 0.189E-02 0.165E-01
RMM: 11 -0.162580232500E+04 0.84762E-03 -0.48602E-04 2455 0.140E-02 0.950E-02
RMM: 12 -0.162580216146E+04 0.16353E-03 -0.14568E-04 2298 0.800E-03 0.516E-02
RMM: 13 -0.162580212570E+04 0.35762E-04 -0.47041E-05 1806 0.439E-03 0.238E-02
RMM: 14 -0.162580211787E+04 0.78305E-05 -0.17001E-05 1452 0.250E-03
3094 T= 1454. E= -.14737002E+04 F= -.16258021E+04 E0= -.16258081E+04 EK= 0.53928E+02 SP= 0.98E+02 SK= 0.87E-01
Information: wavefunction orthogonal band 1199 0.9000
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162618074676E+04 -0.37862E+00 -0.12485E+00 2422 0.771E-01 0.520E-01
RMM: 2 -0.162621981567E+04 -0.39069E-01 -0.39325E-01 2968 0.301E-01 0.388E-01
RMM: 3 -0.162666151052E+04 -0.44169E+00 -0.68762E-02 2535 0.148E-01 0.385E+00
RMM: 4 -0.162631478878E+04 0.34672E+00 -0.30464E-02 2498 0.100E-01 0.185E+00
RMM: 5 -0.162627903756E+04 0.35751E-01 -0.13348E-02 2557 0.666E-02 0.123E+00
RMM: 6 -0.162623140080E+04 0.47637E-01 -0.73855E-03 2568 0.449E-02 0.477E-01
RMM: 7 -0.162622373865E+04 0.76622E-02 -0.40167E-03 2502 0.364E-02 0.331E-01
RMM: 8 -0.162622179828E+04 0.19404E-02 -0.13220E-03 2423 0.238E-02 0.198E-01
RMM: 9 -0.162622149774E+04 0.30054E-03 -0.74910E-04 2433 0.180E-02 0.137E-01
RMM: 10 -0.162622464073E+04 -0.31430E-02 -0.11193E-03 2679 0.174E-02 0.233E-01
RMM: 11 -0.162622180520E+04 0.28355E-02 -0.74677E-04 2607 0.137E-02 0.122E-01
RMM: 12 -0.162622123817E+04 0.56702E-03 -0.22227E-04 2355 0.975E-03 0.572E-02
RMM: 13 -0.162622121001E+04 0.28168E-04 -0.64940E-05 2039 0.512E-03 0.302E-02
RMM: 14 -0.162622120117E+04 0.88367E-05 -0.25050E-05 1579 0.289E-03
3095 T= 1478. E= -.14737142E+04 F= -.16262212E+04 E0= -.16262301E+04 EK= 0.54832E+02 SP= 0.98E+02 SK= 0.99E-01
Information: wavefunction orthogonal band 1209 0.8996
Information: wavefunction orthogonal band 1210 0.8901
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162675879377E+04 -0.53758E+00 -0.12914E+00 2421 0.789E-01 0.576E-01
RMM: 2 -0.162680342398E+04 -0.44630E-01 -0.39278E-01 2961 0.304E-01 0.455E-01
RMM: 3 -0.162735802037E+04 -0.55460E+00 -0.76722E-02 2584 0.146E-01 0.381E+00
RMM: 4 -0.162694696707E+04 0.41105E+00 -0.39856E-02 2464 0.115E-01 0.243E+00
RMM: 5 -0.162693251669E+04 0.14450E-01 -0.21844E-02 2526 0.825E-02 0.190E+00
RMM: 6 -0.162680917394E+04 0.12334E+00 -0.12110E-02 2533 0.599E-02 0.549E-01
RMM: 7 -0.162680235483E+04 0.68191E-02 -0.52994E-03 2536 0.413E-02 0.335E-01
RMM: 8 -0.162681154322E+04 -0.91884E-02 -0.39935E-03 2566 0.316E-02 0.557E-01
RMM: 9 -0.162679945500E+04 0.12088E-01 -0.18358E-03 2500 0.250E-02 0.179E-01
RMM: 10 -0.162679937295E+04 0.82053E-04 -0.98265E-04 2490 0.195E-02 0.146E-01
RMM: 11 -0.162679927185E+04 0.10110E-03 -0.52640E-04 2461 0.150E-02 0.101E-01
RMM: 12 -0.162679915248E+04 0.11937E-03 -0.21008E-04 2369 0.963E-03 0.641E-02
RMM: 13 -0.162679907403E+04 0.78452E-04 -0.77014E-05 2185 0.549E-03 0.331E-02
RMM: 14 -0.162679905982E+04 0.14205E-04 -0.27099E-05 1601 0.310E-03 0.161E-02
RMM: 15 -0.162679906119E+04 -0.13652E-05 -0.95535E-06 1372 0.188E-03
3096 T= 1507. E= -.14737369E+04 F= -.16267991E+04 E0= -.16268118E+04 EK= 0.55916E+02 SP= 0.97E+02 SK= 0.10E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162723381205E+04 -0.43475E+00 -0.13817E+00 2423 0.819E-01 0.601E-01
RMM: 2 -0.162731727778E+04 -0.83466E-01 -0.41153E-01 2952 0.316E-01 0.141E+00
RMM: 3 -0.162746063331E+04 -0.14336E+00 -0.61053E-02 2611 0.138E-01 0.269E+00
RMM: 4 -0.162747663600E+04 -0.16003E-01 -0.46673E-02 2642 0.104E-01 0.161E+00
RMM: 5 -0.162742504735E+04 0.51589E-01 -0.22697E-02 2513 0.798E-02 0.220E+00
RMM: 6 -0.162727934840E+04 0.14570E+00 -0.12734E-02 2526 0.634E-02 0.447E-01
RMM: 7 -0.162728010584E+04 -0.75744E-03 -0.70510E-03 2608 0.428E-02 0.339E-01
RMM: 8 -0.162729002397E+04 -0.99181E-02 -0.44810E-03 2568 0.334E-02 0.534E-01
RMM: 9 -0.162727688907E+04 0.13135E-01 -0.18976E-03 2483 0.258E-02 0.195E-01
RMM: 10 -0.162727704606E+04 -0.15698E-03 -0.11752E-03 2501 0.214E-02 0.188E-01
RMM: 11 -0.162727686344E+04 0.18262E-03 -0.73599E-04 2519 0.165E-02 0.141E-01
RMM: 12 -0.162727635155E+04 0.51188E-03 -0.24513E-04 2374 0.103E-02 0.564E-02
RMM: 13 -0.162727630634E+04 0.45213E-04 -0.78153E-05 2222 0.574E-03 0.277E-02
RMM: 14 -0.162727629587E+04 0.10474E-04 -0.29235E-05 1617 0.318E-03 0.175E-02
RMM: 15 -0.162727629768E+04 -0.18141E-05 -0.11725E-05 1378 0.209E-03
3097 T= 1534. E= -.14737629E+04 F= -.16272763E+04 E0= -.16272918E+04 EK= 0.56899E+02 SP= 0.97E+02 SK= 0.94E-01
Information: wavefunction orthogonal band 1205 0.8940
Information: wavefunction orthogonal band 1207 0.8884
Information: wavefunction orthogonal band 1208 0.8569
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162733733230E+04 -0.61036E-01 -0.12988E+00 2421 0.815E-01 0.609E-01
RMM: 2 -0.162738214516E+04 -0.44813E-01 -0.36030E-01 2937 0.307E-01 0.635E-01
RMM: 3 -0.162786572764E+04 -0.48358E+00 -0.75902E-02 2562 0.150E-01 0.385E+00
RMM: 4 -0.162759375054E+04 0.27198E+00 -0.35291E-02 2480 0.110E-01 0.268E+00
RMM: 5 -0.162738951265E+04 0.20424E+00 -0.14559E-02 2545 0.706E-02 0.834E-01
RMM: 6 -0.162738030341E+04 0.92092E-02 -0.80268E-03 2512 0.526E-02 0.380E-01
RMM: 7 -0.162738369838E+04 -0.33950E-02 -0.47408E-03 2598 0.341E-02 0.476E-01
RMM: 8 -0.162737562554E+04 0.80728E-02 -0.17513E-03 2440 0.256E-02 0.220E-01
RMM: 9 -0.162738040649E+04 -0.47810E-02 -0.20116E-03 2633 0.225E-02 0.349E-01
RMM: 10 -0.162737598177E+04 0.44247E-02 -0.16798E-03 2652 0.205E-02 0.201E-01
RMM: 11 -0.162737492421E+04 0.10576E-02 -0.68254E-04 2500 0.164E-02 0.107E-01
RMM: 12 -0.162737477522E+04 0.14899E-03 -0.24242E-04 2367 0.103E-02 0.767E-02
RMM: 13 -0.162737468801E+04 0.87207E-04 -0.73579E-05 2182 0.577E-03 0.336E-02
RMM: 14 -0.162737467567E+04 0.12338E-04 -0.24248E-05 1581 0.319E-03 0.194E-02
RMM: 15 -0.162737467357E+04 0.21075E-05 -0.10639E-05 1378 0.208E-03
3098 T= 1550. E= -.14737710E+04 F= -.16273747E+04 E0= -.16273901E+04 EK= 0.57496E+02 SP= 0.96E+02 SK= 0.81E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162693831030E+04 0.43637E+00 -0.13290E+00 2420 0.827E-01 0.625E-01
RMM: 2 -0.162699897947E+04 -0.60669E-01 -0.35737E-01 2935 0.312E-01 0.975E-01
RMM: 3 -0.162732709370E+04 -0.32811E+00 -0.63544E-02 2596 0.139E-01 0.368E+00
RMM: 4 -0.162713649091E+04 0.19060E+00 -0.50722E-02 2567 0.115E-01 0.171E+00
RMM: 5 -0.162718997732E+04 -0.53486E-01 -0.27622E-02 2536 0.869E-02 0.252E+00
RMM: 6 -0.162698161804E+04 0.20836E+00 -0.14075E-02 2517 0.662E-02 0.663E-01
RMM: 7 -0.162697684175E+04 0.47763E-02 -0.75939E-03 2558 0.481E-02 0.284E-01
RMM: 8 -0.162698881867E+04 -0.11977E-01 -0.40742E-03 2543 0.330E-02 0.498E-01
RMM: 9 -0.162697639863E+04 0.12420E-01 -0.21317E-03 2501 0.256E-02 0.232E-01
RMM: 10 -0.162697537193E+04 0.10267E-02 -0.10828E-03 2476 0.205E-02 0.188E-01
RMM: 11 -0.162697515305E+04 0.21888E-03 -0.67254E-04 2483 0.167E-02 0.135E-01
RMM: 12 -0.162697485407E+04 0.29898E-03 -0.28780E-04 2393 0.116E-02 0.580E-02
RMM: 13 -0.162697481828E+04 0.35790E-04 -0.81601E-05 2231 0.613E-03 0.347E-02
RMM: 14 -0.162697481235E+04 0.59241E-05 -0.32496E-05 1654 0.331E-03
3099 T= 1552. E= -.14737661E+04 F= -.16269748E+04 E0= -.16269878E+04 EK= 0.57565E+02 SP= 0.96E+02 SK= 0.66E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162618392534E+04 0.79089E+00 -0.14227E+00 2421 0.845E-01 0.608E-01
RMM: 2 -0.162634209228E+04 -0.15817E+00 -0.39384E-01 2941 0.322E-01 0.220E+00
RMM: 3 -0.162627615308E+04 0.65939E-01 -0.55657E-02 2606 0.134E-01 0.147E+00
RMM: 4 -0.162624771547E+04 0.28438E-01 -0.21738E-02 2606 0.842E-02 0.969E-01
RMM: 5 -0.162622760432E+04 0.20111E-01 -0.84895E-03 2473 0.544E-02 0.521E-01
RMM: 6 -0.162623650407E+04 -0.88998E-02 -0.45712E-03 2547 0.377E-02 0.637E-01
RMM: 7 -0.162623893564E+04 -0.24316E-02 -0.32305E-03 2546 0.272E-02 0.607E-01
RMM: 8 -0.162622568798E+04 0.13248E-01 -0.26583E-03 2571 0.299E-02 0.314E-01
RMM: 9 -0.162623304522E+04 -0.73572E-02 -0.23625E-03 2635 0.258E-02 0.371E-01
RMM: 10 -0.162622446095E+04 0.85843E-02 -0.13274E-03 2557 0.191E-02 0.186E-01
RMM: 11 -0.162622383773E+04 0.62322E-03 -0.48105E-04 2430 0.145E-02 0.825E-02
RMM: 12 -0.162622374894E+04 0.88784E-04 -0.14179E-04 2300 0.807E-03 0.418E-02
RMM: 13 -0.162622373807E+04 0.10875E-04 -0.51549E-05 1875 0.414E-03 0.293E-02
RMM: 14 -0.162622372420E+04 0.13873E-04 -0.17122E-05 1464 0.256E-03 0.166E-02
RMM: 15 -0.162622372368E+04 0.51146E-06 -0.72022E-06 1370 0.162E-03
3100 T= 1543. E= -.14737384E+04 F= -.16262237E+04 E0= -.16262335E+04 EK= 0.57255E+02 SP= 0.95E+02 SK= 0.53E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162544896445E+04 0.77476E+00 -0.15348E+00 2423 0.858E-01 0.581E-01
RMM: 2 -0.162559729081E+04 -0.14833E+00 -0.45904E-01 2957 0.334E-01 0.205E+00
RMM: 3 -0.162555945331E+04 0.37837E-01 -0.59021E-02 2605 0.138E-01 0.160E+00
RMM: 4 -0.162572705983E+04 -0.16761E+00 -0.36974E-02 2654 0.929E-02 0.186E+00
RMM: 5 -0.162553758145E+04 0.18948E+00 -0.16425E-02 2493 0.693E-02 0.130E+00
RMM: 6 -0.162549980534E+04 0.37776E-01 -0.94965E-03 2525 0.529E-02 0.450E-01
RMM: 7 -0.162549847382E+04 0.13315E-02 -0.52680E-03 2581 0.382E-02 0.332E-01
RMM: 8 -0.162549674134E+04 0.17325E-02 -0.19420E-03 2439 0.279E-02 0.232E-01
RMM: 9 -0.162550162835E+04 -0.48870E-02 -0.18643E-03 2564 0.241E-02 0.320E-01
RMM: 10 -0.162549779634E+04 0.38320E-02 -0.15449E-03 2595 0.199E-02 0.224E-01
RMM: 11 -0.162549596721E+04 0.18291E-02 -0.64058E-04 2476 0.160E-02 0.948E-02
RMM: 12 -0.162549584720E+04 0.12002E-03 -0.19473E-04 2315 0.926E-03 0.624E-02
RMM: 13 -0.162549579528E+04 0.51919E-04 -0.54645E-05 1961 0.500E-03 0.298E-02
RMM: 14 -0.162549578725E+04 0.80277E-05 -0.20297E-05 1520 0.273E-03
3101 T= 1534. E= -.14737206E+04 F= -.16254958E+04 E0= -.16255030E+04 EK= 0.56915E+02 SP= 0.95E+02 SK= 0.43E-01
Information: wavefunction orthogonal band 1205 0.8874
Information: wavefunction orthogonal band 1208 0.8810
Information: wavefunction orthogonal band 1210 0.8853
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162499417511E+04 0.50162E+00 -0.14119E+00 2423 0.827E-01 0.573E-01
RMM: 2 -0.162514904266E+04 -0.15487E+00 -0.42352E-01 2951 0.320E-01 0.205E+00
RMM: 3 -0.162509524900E+04 0.53794E-01 -0.56032E-02 2593 0.135E-01 0.156E+00
RMM: 4 -0.162551617619E+04 -0.42093E+00 -0.47881E-02 2576 0.107E-01 0.307E+00
RMM: 5 -0.162506014339E+04 0.45603E+00 -0.22827E-02 2495 0.837E-02 0.110E+00
RMM: 6 -0.162504234343E+04 0.17800E-01 -0.10988E-02 2533 0.581E-02 0.446E-01
RMM: 7 -0.162503930449E+04 0.30389E-02 -0.36245E-03 2462 0.359E-02 0.345E-01
RMM: 8 -0.162503807653E+04 0.12280E-02 -0.18680E-03 2477 0.265E-02 0.214E-01
RMM: 9 -0.162503793877E+04 0.13776E-03 -0.10242E-03 2453 0.212E-02 0.148E-01
RMM: 10 -0.162503864613E+04 -0.70736E-03 -0.72674E-04 2502 0.161E-02 0.164E-01
RMM: 11 -0.162503873488E+04 -0.88756E-04 -0.55487E-04 2539 0.123E-02 0.144E-01
RMM: 12 -0.162503763194E+04 0.11029E-02 -0.22245E-04 2381 0.844E-03 0.481E-02
RMM: 13 -0.162503755458E+04 0.77360E-04 -0.69250E-05 2108 0.480E-03 0.337E-02
RMM: 14 -0.162503752025E+04 0.34334E-04 -0.25286E-05 1593 0.292E-03 0.193E-02
RMM: 15 -0.162503751455E+04 0.56940E-05 -0.95473E-06 1378 0.192E-03
3102 T= 1531. E= -.14737256E+04 F= -.16250375E+04 E0= -.16250453E+04 EK= 0.56789E+02 SP= 0.94E+02 SK= 0.36E-01
Information: wavefunction orthogonal band 1205 0.8993
Information: wavefunction orthogonal band 1206 0.8899
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162475304496E+04 0.28448E+00 -0.13113E+00 2422 0.806E-01 0.556E-01
RMM: 2 -0.162480507714E+04 -0.52032E-01 -0.37443E-01 2952 0.307E-01 0.717E-01
RMM: 3 -0.162514523261E+04 -0.34016E+00 -0.63510E-02 2606 0.137E-01 0.346E+00
RMM: 4 -0.162500171307E+04 0.14352E+00 -0.39889E-02 2529 0.106E-01 0.193E+00
RMM: 5 -0.162491880127E+04 0.82912E-01 -0.22011E-02 2504 0.804E-02 0.234E+00
RMM: 6 -0.162479462379E+04 0.12418E+00 -0.12842E-02 2509 0.657E-02 0.424E-01
RMM: 7 -0.162479518904E+04 -0.56525E-03 -0.64076E-03 2570 0.433E-02 0.331E-01
RMM: 8 -0.162480259390E+04 -0.74049E-02 -0.33292E-03 2515 0.307E-02 0.446E-01
RMM: 9 -0.162479320544E+04 0.93885E-02 -0.17432E-03 2494 0.231E-02 0.200E-01
RMM: 10 -0.162479266052E+04 0.54493E-03 -0.10043E-03 2481 0.198E-02 0.201E-01
RMM: 11 -0.162479219653E+04 0.46398E-03 -0.57937E-04 2478 0.156E-02 0.116E-01
RMM: 12 -0.162479196729E+04 0.22924E-03 -0.23973E-04 2359 0.102E-02 0.818E-02
RMM: 13 -0.162479188320E+04 0.84092E-04 -0.82867E-05 2225 0.620E-03 0.294E-02
RMM: 14 -0.162479187572E+04 0.74823E-05 -0.31084E-05 1637 0.324E-03
3103 T= 1532. E= -.14737526E+04 F= -.16247919E+04 E0= -.16248038E+04 EK= 0.56824E+02 SP= 0.94E+02 SK= 0.30E-01
Information: wavefunction orthogonal band 1209 0.8962
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162445948253E+04 0.33240E+00 -0.13388E+00 2422 0.830E-01 0.603E-01
RMM: 2 -0.162450767441E+04 -0.48192E-01 -0.35433E-01 2920 0.310E-01 0.698E-01
RMM: 3 -0.162488453988E+04 -0.37687E+00 -0.68270E-02 2556 0.144E-01 0.320E+00
RMM: 4 -0.162452240609E+04 0.36213E+00 -0.28542E-02 2453 0.102E-01 0.119E+00
RMM: 5 -0.162457750258E+04 -0.55096E-01 -0.13706E-02 2558 0.653E-02 0.179E+00
RMM: 6 -0.162451121250E+04 0.66290E-01 -0.74179E-03 2592 0.442E-02 0.559E-01
RMM: 7 -0.162449920811E+04 0.12004E-01 -0.35580E-03 2486 0.352E-02 0.373E-01
RMM: 8 -0.162449838493E+04 0.82317E-03 -0.20963E-03 2492 0.278E-02 0.311E-01
RMM: 9 -0.162450173523E+04 -0.33503E-02 -0.19856E-03 2594 0.232E-02 0.367E-01
RMM: 10 -0.162449682415E+04 0.49111E-02 -0.16245E-03 2593 0.222E-02 0.190E-01
RMM: 11 -0.162449635268E+04 0.47147E-03 -0.75425E-04 2490 0.173E-02 0.120E-01
RMM: 12 -0.162449609693E+04 0.25576E-03 -0.28313E-04 2424 0.110E-02 0.631E-02
RMM: 13 -0.162449598000E+04 0.11692E-03 -0.83593E-05 2249 0.588E-03 0.340E-02
RMM: 14 -0.162449596406E+04 0.15938E-04 -0.28823E-05 1633 0.327E-03 0.284E-02
RMM: 15 -0.162449595219E+04 0.11874E-04 -0.12280E-05 1379 0.219E-03 0.174E-02
RMM: 16 -0.162449594985E+04 0.23379E-05 -0.64420E-06 1377 0.163E-03
3104 T= 1531. E= -.14737636E+04 F= -.16244959E+04 E0= -.16245137E+04 EK= 0.56795E+02 SP= 0.94E+02 SK= 0.24E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162402436541E+04 0.47159E+00 -0.14790E+00 2421 0.866E-01 0.629E-01
RMM: 2 -0.162412336109E+04 -0.98996E-01 -0.39558E-01 2912 0.328E-01 0.114E+00
RMM: 3 -0.162425732920E+04 -0.13397E+00 -0.66437E-02 2605 0.141E-01 0.240E+00
RMM: 4 -0.162443530873E+04 -0.17798E+00 -0.51043E-02 2525 0.116E-01 0.302E+00
RMM: 5 -0.162422359486E+04 0.21171E+00 -0.28601E-02 2504 0.917E-02 0.271E+00
RMM: 6 -0.162406782620E+04 0.15577E+00 -0.16030E-02 2504 0.748E-02 0.432E-01
RMM: 7 -0.162406844388E+04 -0.61768E-03 -0.85224E-03 2586 0.470E-02 0.367E-01
RMM: 8 -0.162406631519E+04 0.21287E-02 -0.24877E-03 2434 0.313E-02 0.277E-01
RMM: 9 -0.162407243547E+04 -0.61203E-02 -0.26422E-03 2589 0.267E-02 0.384E-01
RMM: 10 -0.162406675784E+04 0.56776E-02 -0.21146E-03 2606 0.237E-02 0.235E-01
RMM: 11 -0.162406486364E+04 0.18942E-02 -0.88894E-04 2476 0.194E-02 0.144E-01
RMM: 12 -0.162406469569E+04 0.16795E-03 -0.33761E-04 2408 0.122E-02 0.867E-02
RMM: 13 -0.162406457343E+04 0.12226E-03 -0.10185E-04 2304 0.695E-03 0.356E-02
RMM: 14 -0.162406456395E+04 0.94796E-05 -0.37028E-05 1703 0.369E-03
3105 T= 1526. E= -.14737466E+04 F= -.16240646E+04 E0= -.16240873E+04 EK= 0.56630E+02 SP= 0.94E+02 SK= 0.20E-01
Information: wavefunction orthogonal band 1201 0.8726
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162366929648E+04 0.39528E+00 -0.14127E+00 2420 0.857E-01 0.633E-01
RMM: 2 -0.162372219532E+04 -0.52899E-01 -0.36462E-01 2910 0.320E-01 0.723E-01
RMM: 3 -0.162412303721E+04 -0.40084E+00 -0.72514E-02 2571 0.146E-01 0.334E+00
RMM: 4 -0.162394531060E+04 0.17773E+00 -0.43847E-02 2469 0.119E-01 0.236E+00
RMM: 5 -0.162382331959E+04 0.12199E+00 -0.21648E-02 2520 0.819E-02 0.249E+00
RMM: 6 -0.162370912331E+04 0.11420E+00 -0.13817E-02 2506 0.673E-02 0.411E-01
RMM: 7 -0.162370880283E+04 0.32049E-03 -0.43864E-03 2458 0.427E-02 0.368E-01
RMM: 8 -0.162371115983E+04 -0.23570E-02 -0.27097E-03 2528 0.293E-02 0.323E-01
RMM: 9 -0.162371226327E+04 -0.11034E-02 -0.24708E-03 2606 0.244E-02 0.319E-01
RMM: 10 -0.162370758687E+04 0.46764E-02 -0.15784E-03 2548 0.229E-02 0.178E-01
RMM: 11 -0.162370741498E+04 0.17190E-03 -0.66754E-04 2453 0.169E-02 0.139E-01
RMM: 12 -0.162370711619E+04 0.29878E-03 -0.24503E-04 2332 0.107E-02 0.668E-02
RMM: 13 -0.162370708867E+04 0.27527E-04 -0.77397E-05 2193 0.565E-03 0.419E-02
RMM: 14 -0.162370704588E+04 0.42788E-04 -0.33538E-05 1678 0.345E-03 0.185E-02
RMM: 15 -0.162370704972E+04 -0.38441E-05 -0.13145E-05 1390 0.213E-03
3106 T= 1523. E= -.14737296E+04 F= -.16237070E+04 E0= -.16237328E+04 EK= 0.56513E+02 SP= 0.93E+02 SK= 0.16E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162363995636E+04 0.67090E-01 -0.14740E+00 2421 0.867E-01 0.610E-01
RMM: 2 -0.162376499477E+04 -0.12504E+00 -0.40147E-01 2921 0.325E-01 0.168E+00
RMM: 3 -0.162376970288E+04 -0.47081E-02 -0.58622E-02 2602 0.137E-01 0.183E+00
RMM: 4 -0.162419977791E+04 -0.43008E+00 -0.53242E-02 2633 0.108E-01 0.337E+00
RMM: 5 -0.162372728187E+04 0.47250E+00 -0.31213E-02 2521 0.934E-02 0.131E+00
RMM: 6 -0.162369397419E+04 0.33308E-01 -0.13710E-02 2513 0.647E-02 0.646E-01
RMM: 7 -0.162368221764E+04 0.11757E-01 -0.53952E-03 2528 0.414E-02 0.306E-01
RMM: 8 -0.162369121749E+04 -0.89998E-02 -0.39077E-03 2558 0.332E-02 0.454E-01
RMM: 9 -0.162368664724E+04 0.45702E-02 -0.32697E-03 2596 0.292E-02 0.379E-01
RMM: 10 -0.162368159621E+04 0.50510E-02 -0.17736E-03 2525 0.241E-02 0.199E-01
RMM: 11 -0.162368106118E+04 0.53503E-03 -0.79583E-04 2471 0.180E-02 0.119E-01
RMM: 12 -0.162368074676E+04 0.31442E-03 -0.24837E-04 2390 0.108E-02 0.517E-02
RMM: 13 -0.162368070659E+04 0.40167E-04 -0.70238E-05 2166 0.564E-03 0.318E-02
RMM: 14 -0.162368070259E+04 0.39937E-05 -0.27298E-05 1616 0.318E-03
3107 T= 1528. E= -.14737201E+04 F= -.16236807E+04 E0= -.16237073E+04 EK= 0.56698E+02 SP= 0.93E+02 SK= 0.13E-01
Information: wavefunction orthogonal band 1209 0.8929
Information: wavefunction orthogonal band 1210 0.8912
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162405776059E+04 -0.37705E+00 -0.14489E+00 2422 0.860E-01 0.624E-01
RMM: 2 -0.162424513404E+04 -0.18737E+00 -0.40747E-01 2923 0.320E-01 0.217E+00
RMM: 3 -0.162415490511E+04 0.90229E-01 -0.59277E-02 2585 0.138E-01 0.162E+00
RMM: 4 -0.162459165078E+04 -0.43675E+00 -0.55633E-02 2576 0.115E-01 0.342E+00
RMM: 5 -0.162417226090E+04 0.41939E+00 -0.31766E-02 2514 0.950E-02 0.118E+00
RMM: 6 -0.162410318788E+04 0.69073E-01 -0.12500E-02 2523 0.628E-02 0.438E-01
RMM: 7 -0.162410166501E+04 0.15229E-02 -0.54953E-03 2521 0.414E-02 0.408E-01
RMM: 8 -0.162410748176E+04 -0.58168E-02 -0.38545E-03 2556 0.331E-02 0.453E-01
RMM: 9 -0.162410186785E+04 0.56139E-02 -0.28119E-03 2580 0.274E-02 0.326E-01
RMM: 10 -0.162409851977E+04 0.33481E-02 -0.14503E-03 2496 0.231E-02 0.152E-01
RMM: 11 -0.162409834870E+04 0.17107E-03 -0.56041E-04 2430 0.158E-02 0.132E-01
RMM: 12 -0.162409815276E+04 0.19595E-03 -0.20744E-04 2321 0.100E-02 0.590E-02
RMM: 13 -0.162409810482E+04 0.47939E-04 -0.71676E-05 2189 0.559E-03 0.270E-02
RMM: 14 -0.162409809762E+04 0.71928E-05 -0.25835E-05 1598 0.309E-03
3108 T= 1544. E= -.14737240E+04 F= -.16240981E+04 E0= -.16241245E+04 EK= 0.57288E+02 SP= 0.93E+02 SK= 0.85E-02
Information: wavefunction orthogonal band 1203 0.8902
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162481221849E+04 -0.71411E+00 -0.13511E+00 2421 0.834E-01 0.612E-01
RMM: 2 -0.162486033078E+04 -0.48112E-01 -0.36995E-01 2926 0.309E-01 0.704E-01
RMM: 3 -0.162531919388E+04 -0.45886E+00 -0.72075E-02 2544 0.148E-01 0.384E+00
RMM: 4 -0.162512412835E+04 0.19507E+00 -0.40124E-02 2494 0.114E-01 0.324E+00
RMM: 5 -0.162488278920E+04 0.24134E+00 -0.17766E-02 2479 0.804E-02 0.927E-01
RMM: 6 -0.162486738502E+04 0.15404E-01 -0.99144E-03 2516 0.562E-02 0.643E-01
RMM: 7 -0.162485131266E+04 0.16072E-01 -0.40835E-03 2465 0.382E-02 0.347E-01
RMM: 8 -0.162485142135E+04 -0.10868E-03 -0.17781E-03 2479 0.259E-02 0.246E-01
RMM: 9 -0.162485315865E+04 -0.17373E-02 -0.15808E-03 2569 0.214E-02 0.256E-01
RMM: 10 -0.162485291922E+04 0.23943E-03 -0.14826E-03 2636 0.191E-02 0.231E-01
RMM: 11 -0.162485046151E+04 0.24577E-02 -0.83647E-04 2556 0.165E-02 0.131E-01
RMM: 12 -0.162485008498E+04 0.37652E-03 -0.29214E-04 2396 0.114E-02 0.687E-02
RMM: 13 -0.162485002367E+04 0.61318E-04 -0.89135E-05 2250 0.633E-03 0.302E-02
RMM: 14 -0.162485001866E+04 0.50109E-05 -0.30437E-05 1645 0.339E-03
3109 T= 1568. E= -.14737454E+04 F= -.16248500E+04 E0= -.16248754E+04 EK= 0.58156E+02 SP= 0.93E+02 SK= 0.37E-02
Information: wavefunction orthogonal band 1207 0.8796
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162555539566E+04 -0.70537E+00 -0.13797E+00 2422 0.852E-01 0.648E-01
RMM: 2 -0.162560113690E+04 -0.45741E-01 -0.36986E-01 2921 0.312E-01 0.612E-01
RMM: 3 -0.162633139887E+04 -0.73026E+00 -0.84798E-02 2595 0.154E-01 0.506E+00
RMM: 4 -0.162569695193E+04 0.63445E+00 -0.45826E-02 2469 0.125E-01 0.163E+00
RMM: 5 -0.162571198407E+04 -0.15032E-01 -0.22992E-02 2504 0.876E-02 0.167E+00
RMM: 6 -0.162560614622E+04 0.10584E+00 -0.10648E-02 2532 0.546E-02 0.563E-01
RMM: 7 -0.162559584347E+04 0.10303E-01 -0.47244E-03 2484 0.415E-02 0.349E-01
RMM: 8 -0.162559421955E+04 0.16239E-02 -0.15074E-03 2430 0.249E-02 0.224E-01
RMM: 9 -0.162559809358E+04 -0.38740E-02 -0.16800E-03 2578 0.220E-02 0.327E-01
RMM: 10 -0.162559536664E+04 0.27269E-02 -0.14651E-03 2613 0.193E-02 0.274E-01
RMM: 11 -0.162559395170E+04 0.14149E-02 -0.76452E-04 2514 0.173E-02 0.141E-01
RMM: 12 -0.162559371883E+04 0.23288E-03 -0.32503E-04 2408 0.118E-02 0.720E-02
RMM: 13 -0.162559362414E+04 0.94688E-04 -0.95613E-05 2290 0.647E-03 0.327E-02
RMM: 14 -0.162559362123E+04 0.29097E-05 -0.40243E-05 1696 0.353E-03
3110 T= 1589. E= -.14737641E+04 F= -.16255936E+04 E0= -.16256164E+04 EK= 0.58954E+02 SP= 0.93E+02 SK= 0.32E-03
Information: wavefunction orthogonal band 1210 0.8943
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162597636768E+04 -0.38274E+00 -0.14405E+00 2420 0.875E-01 0.673E-01
RMM: 2 -0.162602044954E+04 -0.44082E-01 -0.37730E-01 2898 0.320E-01 0.526E-01
RMM: 3 -0.162662737479E+04 -0.60693E+00 -0.96470E-02 2608 0.160E-01 0.429E+00
RMM: 4 -0.162623158204E+04 0.39579E+00 -0.49919E-02 2473 0.124E-01 0.242E+00
RMM: 5 -0.162624369691E+04 -0.12115E-01 -0.32245E-02 2556 0.954E-02 0.245E+00
RMM: 6 -0.162602323171E+04 0.22047E+00 -0.15012E-02 2494 0.689E-02 0.732E-01
RMM: 7 -0.162601720357E+04 0.60281E-02 -0.87190E-03 2547 0.512E-02 0.298E-01
RMM: 8 -0.162601630238E+04 0.90119E-03 -0.21666E-03 2427 0.299E-02 0.274E-01
RMM: 9 -0.162601590873E+04 0.39365E-03 -0.11782E-03 2427 0.229E-02 0.204E-01
RMM: 10 -0.162601854419E+04 -0.26355E-02 -0.14328E-03 2609 0.207E-02 0.279E-01
RMM: 11 -0.162601840594E+04 0.13825E-03 -0.15299E-03 2688 0.190E-02 0.232E-01
RMM: 12 -0.162601535775E+04 0.30482E-02 -0.59970E-04 2492 0.142E-02 0.748E-02
RMM: 13 -0.162601526866E+04 0.89083E-04 -0.14210E-04 2293 0.788E-03 0.420E-02
RMM: 14 -0.162601525460E+04 0.14060E-04 -0.47462E-05 1799 0.407E-03 0.276E-02
RMM: 15 -0.162601525136E+04 0.32481E-05 -0.17551E-05 1477 0.255E-03
3111 T= 1600. E= -.14737653E+04 F= -.16260153E+04 E0= -.16260325E+04 EK= 0.59362E+02 SP= 0.93E+02 SK= 0.12E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162601205246E+04 0.32021E-02 -0.14869E+00 2420 0.879E-01 0.674E-01
RMM: 2 -0.162609673493E+04 -0.84682E-01 -0.39980E-01 2909 0.327E-01 0.127E+00
RMM: 3 -0.162636757373E+04 -0.27084E+00 -0.67875E-02 2577 0.146E-01 0.352E+00
RMM: 4 -0.162628357051E+04 0.84003E-01 -0.59159E-02 2504 0.130E-01 0.307E+00
RMM: 5 -0.162634335658E+04 -0.59786E-01 -0.40957E-02 2559 0.107E-01 0.210E+00
RMM: 6 -0.162605903242E+04 0.28432E+00 -0.13409E-02 2468 0.679E-02 0.479E-01
RMM: 7 -0.162605669615E+04 0.23363E-02 -0.74972E-03 2551 0.470E-02 0.364E-01
RMM: 8 -0.162606700423E+04 -0.10308E-01 -0.45752E-03 2542 0.347E-02 0.517E-01
RMM: 9 -0.162605475053E+04 0.12254E-01 -0.27493E-03 2524 0.286E-02 0.256E-01
RMM: 10 -0.162605355540E+04 0.11951E-02 -0.13712E-03 2475 0.231E-02 0.205E-01
RMM: 11 -0.162605331214E+04 0.24326E-03 -0.80851E-04 2466 0.186E-02 0.156E-01
RMM: 12 -0.162605301148E+04 0.30065E-03 -0.33768E-04 2396 0.127E-02 0.797E-02
RMM: 13 -0.162605293506E+04 0.76420E-04 -0.11118E-04 2291 0.709E-03 0.336E-02
RMM: 14 -0.162605293240E+04 0.26638E-05 -0.43234E-05 1737 0.389E-03
3112 T= 1599. E= -.14737527E+04 F= -.16260529E+04 E0= -.16260618E+04 EK= 0.59303E+02 SP= 0.93E+02 SK= 0.80E-02
Information: wavefunction orthogonal band 1207 0.8681
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162579836001E+04 0.25458E+00 -0.14445E+00 2420 0.859E-01 0.673E-01
RMM: 2 -0.162594703565E+04 -0.14868E+00 -0.40653E-01 2921 0.323E-01 0.184E+00
RMM: 3 -0.162597018656E+04 -0.23151E-01 -0.61318E-02 2596 0.139E-01 0.240E+00
RMM: 4 -0.162611474661E+04 -0.14456E+00 -0.59162E-02 2519 0.126E-01 0.267E+00
RMM: 5 -0.162607445224E+04 0.40294E-01 -0.35529E-02 2543 0.987E-02 0.203E+00
RMM: 6 -0.162584730495E+04 0.22715E+00 -0.15065E-02 2490 0.696E-02 0.516E-01
RMM: 7 -0.162584165224E+04 0.56527E-02 -0.63002E-03 2527 0.459E-02 0.296E-01
RMM: 8 -0.162584268524E+04 -0.10330E-02 -0.24003E-03 2476 0.288E-02 0.322E-01
RMM: 9 -0.162584411238E+04 -0.14271E-02 -0.18244E-03 2523 0.230E-02 0.316E-01
RMM: 10 -0.162584119409E+04 0.29183E-02 -0.15605E-03 2602 0.204E-02 0.202E-01
RMM: 11 -0.162584016998E+04 0.10241E-02 -0.72821E-04 2491 0.165E-02 0.127E-01
RMM: 12 -0.162583986242E+04 0.30756E-03 -0.24746E-04 2375 0.109E-02 0.442E-02
RMM: 13 -0.162583984625E+04 0.16169E-04 -0.69860E-05 2122 0.537E-03 0.376E-02
RMM: 14 -0.162583983429E+04 0.11957E-04 -0.28383E-05 1624 0.328E-03 0.215E-02
RMM: 15 -0.162583983027E+04 0.40230E-05 -0.12386E-05 1398 0.216E-03
3113 T= 1588. E= -.14737415E+04 F= -.16258398E+04 E0= -.16258396E+04 EK= 0.58896E+02 SP= 0.93E+02 SK= 0.20E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162549019524E+04 0.34964E+00 -0.14710E+00 2422 0.847E-01 0.611E-01
RMM: 2 -0.162554340283E+04 -0.53208E-01 -0.42917E-01 2936 0.324E-01 0.690E-01
RMM: 3 -0.162603751913E+04 -0.49412E+00 -0.79055E-02 2540 0.157E-01 0.382E+00
RMM: 4 -0.162583843114E+04 0.19909E+00 -0.46593E-02 2541 0.116E-01 0.347E+00
RMM: 5 -0.162562446432E+04 0.21397E+00 -0.22242E-02 2491 0.854E-02 0.138E+00
RMM: 6 -0.162554443214E+04 0.80032E-01 -0.10886E-02 2522 0.600E-02 0.528E-01
RMM: 7 -0.162553717232E+04 0.72598E-02 -0.58617E-03 2520 0.431E-02 0.339E-01
RMM: 8 -0.162554090514E+04 -0.37328E-02 -0.24125E-03 2466 0.296E-02 0.350E-01
RMM: 9 -0.162553952035E+04 0.13848E-02 -0.19852E-03 2556 0.232E-02 0.299E-01
RMM: 10 -0.162553601141E+04 0.35089E-02 -0.15250E-03 2566 0.216E-02 0.194E-01
RMM: 11 -0.162553553060E+04 0.48081E-03 -0.76361E-04 2492 0.173E-02 0.138E-01
RMM: 12 -0.162553515467E+04 0.37593E-03 -0.32450E-04 2426 0.120E-02 0.778E-02
RMM: 13 -0.162553508345E+04 0.71218E-04 -0.10113E-04 2291 0.697E-03 0.370E-02
RMM: 14 -0.162553507015E+04 0.13300E-04 -0.35038E-05 1671 0.366E-03 0.237E-02
RMM: 15 -0.162553506854E+04 0.16159E-05 -0.14515E-05 1414 0.233E-03
3114 T= 1572. E= -.14737332E+04 F= -.16255351E+04 E0= -.16255258E+04 EK= 0.58312E+02 SP= 0.93E+02 SK= 0.34E-01
Information: wavefunction orthogonal band 1209 0.8800
Information: wavefunction orthogonal band 1210 0.8333
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162525652005E+04 0.27855E+00 -0.14534E+00 2423 0.842E-01 0.585E-01
RMM: 2 -0.162529642851E+04 -0.39908E-01 -0.41844E-01 2939 0.321E-01 0.366E-01
RMM: 3 -0.162577553966E+04 -0.47911E+00 -0.76110E-02 2544 0.155E-01 0.372E+00
RMM: 4 -0.162533662150E+04 0.43892E+00 -0.28959E-02 2477 0.102E-01 0.965E-01
RMM: 5 -0.162538368348E+04 -0.47062E-01 -0.14831E-02 2629 0.650E-02 0.174E+00
RMM: 6 -0.162531106133E+04 0.72622E-01 -0.76296E-03 2506 0.471E-02 0.524E-01
RMM: 7 -0.162530290448E+04 0.81568E-02 -0.40551E-03 2490 0.372E-02 0.394E-01
RMM: 8 -0.162530047421E+04 0.24303E-02 -0.14286E-03 2427 0.249E-02 0.200E-01
RMM: 9 -0.162530253556E+04 -0.20613E-02 -0.13287E-03 2554 0.210E-02 0.282E-01
RMM: 10 -0.162530395128E+04 -0.14157E-02 -0.17339E-03 2699 0.203E-02 0.303E-01
RMM: 11 -0.162530018911E+04 0.37622E-02 -0.94717E-04 2566 0.176E-02 0.125E-01
RMM: 12 -0.162529997499E+04 0.21412E-03 -0.27610E-04 2382 0.110E-02 0.615E-02
RMM: 13 -0.162529992569E+04 0.49306E-04 -0.72758E-05 2165 0.575E-03 0.301E-02
RMM: 14 -0.162529992280E+04 0.28908E-05 -0.28874E-05 1634 0.306E-03
3115 T= 1556. E= -.14737180E+04 F= -.16252999E+04 E0= -.16252826E+04 EK= 0.57738E+02 SP= 0.94E+02 SK= 0.49E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162527420113E+04 0.25725E-01 -0.14143E+00 2421 0.835E-01 0.607E-01
RMM: 2 -0.162532864092E+04 -0.54440E-01 -0.40632E-01 2933 0.316E-01 0.819E-01
RMM: 3 -0.162574203455E+04 -0.41339E+00 -0.70896E-02 2602 0.145E-01 0.403E+00
RMM: 4 -0.162556207945E+04 0.17996E+00 -0.44489E-02 2519 0.113E-01 0.201E+00
RMM: 5 -0.162545951287E+04 0.10257E+00 -0.22682E-02 2506 0.832E-02 0.233E+00
RMM: 6 -0.162531842016E+04 0.14109E+00 -0.14467E-02 2516 0.687E-02 0.443E-01
RMM: 7 -0.162532081420E+04 -0.23940E-02 -0.69055E-03 2530 0.471E-02 0.427E-01
RMM: 8 -0.162532084823E+04 -0.34027E-04 -0.28891E-03 2466 0.324E-02 0.325E-01
RMM: 9 -0.162532203270E+04 -0.11845E-02 -0.24870E-03 2573 0.248E-02 0.332E-01
RMM: 10 -0.162531638306E+04 0.56496E-02 -0.16074E-03 2550 0.229E-02 0.163E-01
RMM: 11 -0.162531628628E+04 0.96773E-04 -0.72550E-04 2474 0.171E-02 0.118E-01
RMM: 12 -0.162531596829E+04 0.31799E-03 -0.30947E-04 2428 0.111E-02 0.763E-02
RMM: 13 -0.162531580427E+04 0.16403E-03 -0.98279E-05 2292 0.649E-03 0.334E-02
RMM: 14 -0.162531578735E+04 0.16915E-04 -0.33202E-05 1652 0.349E-03 0.196E-02
RMM: 15 -0.162531578656E+04 0.78748E-06 -0.14174E-05 1411 0.228E-03
3116 T= 1546. E= -.14737085E+04 F= -.16253158E+04 E0= -.16252923E+04 EK= 0.57360E+02 SP= 0.94E+02 SK= 0.62E-01
Information: wavefunction orthogonal band 1207 0.8755
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162560772772E+04 -0.29194E+00 -0.13573E+00 2422 0.813E-01 0.588E-01
RMM: 2 -0.162589384958E+04 -0.28612E+00 -0.41431E-01 2920 0.315E-01 0.296E+00
RMM: 3 -0.162569003361E+04 0.20382E+00 -0.61369E-02 2569 0.141E-01 0.137E+00
RMM: 4 -0.162615080231E+04 -0.46077E+00 -0.53914E-02 2623 0.108E-01 0.304E+00
RMM: 5 -0.162571458536E+04 0.43622E+00 -0.29984E-02 2521 0.919E-02 0.160E+00
RMM: 6 -0.162565395201E+04 0.60633E-01 -0.13971E-02 2507 0.684E-02 0.504E-01
RMM: 7 -0.162565043131E+04 0.35207E-02 -0.60219E-03 2569 0.415E-02 0.315E-01
RMM: 8 -0.162565747259E+04 -0.70413E-02 -0.35668E-03 2564 0.314E-02 0.398E-01
RMM: 9 -0.162565174013E+04 0.57325E-02 -0.25650E-03 2574 0.254E-02 0.282E-01
RMM: 10 -0.162564850090E+04 0.32392E-02 -0.12401E-03 2498 0.218E-02 0.145E-01
RMM: 11 -0.162564838775E+04 0.11315E-03 -0.55415E-04 2443 0.156E-02 0.112E-01
RMM: 12 -0.162564825040E+04 0.13735E-03 -0.22051E-04 2363 0.100E-02 0.689E-02
RMM: 13 -0.162564816881E+04 0.81586E-04 -0.74806E-05 2196 0.575E-03 0.295E-02
RMM: 14 -0.162564816014E+04 0.86797E-05 -0.32438E-05 1651 0.313E-03
3117 T= 1543. E= -.14737311E+04 F= -.16256482E+04 E0= -.16256198E+04 EK= 0.57224E+02 SP= 0.95E+02 SK= 0.75E-01
Information: wavefunction orthogonal band 1208 0.8929
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162601325847E+04 -0.36509E+00 -0.12822E+00 2421 0.793E-01 0.616E-01
RMM: 2 -0.162622113834E+04 -0.20788E+00 -0.38742E-01 2921 0.306E-01 0.243E+00
RMM: 3 -0.162610161304E+04 0.11953E+00 -0.56612E-02 2582 0.135E-01 0.145E+00
RMM: 4 -0.162683453561E+04 -0.73292E+00 -0.61807E-02 2583 0.117E-01 0.440E+00
RMM: 5 -0.162607886431E+04 0.75567E+00 -0.35113E-02 2527 0.103E-01 0.983E-01
RMM: 6 -0.162606152862E+04 0.17336E-01 -0.13443E-02 2532 0.658E-02 0.564E-01
RMM: 7 -0.162605352078E+04 0.80078E-02 -0.48986E-03 2492 0.410E-02 0.357E-01
RMM: 8 -0.162605409114E+04 -0.57036E-03 -0.28415E-03 2527 0.306E-02 0.262E-01
RMM: 9 -0.162606052629E+04 -0.64352E-02 -0.28139E-03 2629 0.261E-02 0.416E-01
RMM: 10 -0.162605211274E+04 0.84136E-02 -0.16803E-03 2577 0.218E-02 0.160E-01
RMM: 11 -0.162605174681E+04 0.36593E-03 -0.61173E-04 2452 0.162E-02 0.129E-01
RMM: 12 -0.162605147909E+04 0.26772E-03 -0.22780E-04 2342 0.103E-02 0.605E-02
RMM: 13 -0.162605143140E+04 0.47694E-04 -0.73896E-05 2160 0.568E-03 0.265E-02
RMM: 14 -0.162605142290E+04 0.84938E-05 -0.28422E-05 1610 0.310E-03
3118 T= 1540. E= -.14737587E+04 F= -.16260514E+04 E0= -.16260188E+04 EK= 0.57115E+02 SP= 0.95E+02 SK= 0.87E-01
Information: wavefunction orthogonal band 1209 0.8686
Information: wavefunction orthogonal band 1210 0.8962
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162609076730E+04 -0.39336E-01 -0.12740E+00 2423 0.794E-01 0.616E-01
RMM: 2 -0.162619846355E+04 -0.10770E+00 -0.35724E-01 2920 0.302E-01 0.171E+00
RMM: 3 -0.162626121695E+04 -0.62753E-01 -0.56306E-02 2598 0.132E-01 0.232E+00
RMM: 4 -0.162646383417E+04 -0.20262E+00 -0.46405E-02 2635 0.102E-01 0.225E+00
RMM: 5 -0.162622307186E+04 0.24076E+00 -0.23753E-02 2508 0.817E-02 0.181E+00
RMM: 6 -0.162613210019E+04 0.90972E-01 -0.14135E-02 2539 0.665E-02 0.524E-01
RMM: 7 -0.162612934280E+04 0.27574E-02 -0.68763E-03 2571 0.439E-02 0.297E-01
RMM: 8 -0.162613918655E+04 -0.98438E-02 -0.39373E-03 2548 0.324E-02 0.467E-01
RMM: 9 -0.162612956661E+04 0.96199E-02 -0.25021E-03 2542 0.265E-02 0.254E-01
RMM: 10 -0.162612782726E+04 0.17394E-02 -0.12091E-03 2485 0.212E-02 0.181E-01
RMM: 11 -0.162612759269E+04 0.23457E-03 -0.66220E-04 2484 0.163E-02 0.138E-01
RMM: 12 -0.162612723931E+04 0.35338E-03 -0.26700E-04 2406 0.110E-02 0.672E-02
RMM: 13 -0.162612716754E+04 0.71766E-04 -0.87444E-05 2262 0.635E-03 0.298E-02
RMM: 14 -0.162612715449E+04 0.13053E-04 -0.31147E-05 1632 0.336E-03 0.176E-02
RMM: 15 -0.162612715223E+04 0.22608E-05 -0.12850E-05 1378 0.219E-03
3119 T= 1527. E= -.14737726E+04 F= -.16261272E+04 E0= -.16260917E+04 EK= 0.56657E+02 SP= 0.96E+02 SK= 0.99E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162556657169E+04 0.56058E+00 -0.13544E+00 2420 0.811E-01 0.597E-01
RMM: 2 -0.162563542559E+04 -0.68854E-01 -0.37388E-01 2927 0.313E-01 0.103E+00
RMM: 3 -0.162585320179E+04 -0.21778E+00 -0.60578E-02 2643 0.135E-01 0.314E+00
RMM: 4 -0.162577001466E+04 0.83187E-01 -0.44537E-02 2505 0.114E-01 0.225E+00
RMM: 5 -0.162577562379E+04 -0.56091E-02 -0.24076E-02 2519 0.857E-02 0.184E+00
RMM: 6 -0.162561228984E+04 0.16333E+00 -0.92929E-03 2482 0.562E-02 0.497E-01
RMM: 7 -0.162560758703E+04 0.47028E-02 -0.55833E-03 2546 0.417E-02 0.313E-01
RMM: 8 -0.162560724052E+04 0.34651E-03 -0.18292E-03 2458 0.266E-02 0.254E-01
RMM: 9 -0.162561173558E+04 -0.44951E-02 -0.22168E-03 2626 0.233E-02 0.365E-01
RMM: 10 -0.162560678106E+04 0.49545E-02 -0.19843E-03 2663 0.230E-02 0.232E-01
RMM: 11 -0.162560571815E+04 0.10629E-02 -0.81032E-04 2502 0.176E-02 0.147E-01
RMM: 12 -0.162560535976E+04 0.35838E-03 -0.30283E-04 2405 0.117E-02 0.534E-02
RMM: 13 -0.162560532085E+04 0.38909E-04 -0.81942E-05 2246 0.606E-03 0.280E-02
RMM: 14 -0.162560531940E+04 0.14533E-05 -0.30396E-05 1637 0.326E-03
3120 T= 1499. E= -.14737553E+04 F= -.16256053E+04 E0= -.16255693E+04 EK= 0.55615E+02 SP= 0.96E+02 SK= 0.10E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162454479907E+04 0.10605E+01 -0.13774E+00 2421 0.810E-01 0.577E-01
RMM: 2 -0.162458336144E+04 -0.38562E-01 -0.39137E-01 2932 0.320E-01 0.331E-01
RMM: 3 -0.162510618168E+04 -0.52282E+00 -0.74675E-02 2640 0.141E-01 0.307E+00
RMM: 4 -0.162462934289E+04 0.47684E+00 -0.31061E-02 2468 0.101E-01 0.128E+00
RMM: 5 -0.162458820738E+04 0.41136E-01 -0.13742E-02 2529 0.678E-02 0.414E-01
RMM: 6 -0.162462007342E+04 -0.31866E-01 -0.81012E-03 2627 0.438E-02 0.122E+00
RMM: 7 -0.162459751100E+04 0.22562E-01 -0.37587E-03 2508 0.313E-02 0.609E-01
RMM: 8 -0.162459074467E+04 0.67663E-02 -0.30866E-03 2574 0.309E-02 0.327E-01
RMM: 9 -0.162459211794E+04 -0.13733E-02 -0.27053E-03 2621 0.256E-02 0.338E-01
RMM: 10 -0.162458613996E+04 0.59780E-02 -0.15422E-03 2558 0.216E-02 0.145E-01
RMM: 11 -0.162458603801E+04 0.10195E-03 -0.59976E-04 2461 0.159E-02 0.134E-01
RMM: 12 -0.162458570488E+04 0.33314E-03 -0.23490E-04 2380 0.103E-02 0.656E-02
RMM: 13 -0.162458564370E+04 0.61181E-04 -0.69355E-05 2180 0.568E-03 0.320E-02
RMM: 14 -0.162458563053E+04 0.13163E-04 -0.24137E-05 1570 0.309E-03 0.172E-02
RMM: 15 -0.162458562921E+04 0.13243E-05 -0.86882E-06 1372 0.186E-03
3121 T= 1458. E= -.14737289E+04 F= -.16245856E+04 E0= -.16245515E+04 EK= 0.54097E+02 SP= 0.97E+02 SK= 0.96E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162339510616E+04 0.11905E+01 -0.14891E+00 2421 0.826E-01 0.523E-01
RMM: 2 -0.162345998691E+04 -0.64881E-01 -0.46500E-01 2944 0.333E-01 0.725E-01
RMM: 3 -0.162373343820E+04 -0.27345E+00 -0.62813E-02 2635 0.138E-01 0.331E+00
RMM: 4 -0.162352409929E+04 0.20934E+00 -0.36544E-02 2559 0.102E-01 0.133E+00
RMM: 5 -0.162349759762E+04 0.26502E-01 -0.15939E-02 2495 0.732E-02 0.113E+00
RMM: 6 -0.162345983595E+04 0.37762E-01 -0.68218E-03 2540 0.443E-02 0.792E-01
RMM: 7 -0.162344410690E+04 0.15729E-01 -0.42166E-03 2528 0.370E-02 0.257E-01
RMM: 8 -0.162344377259E+04 0.33431E-03 -0.17294E-03 2484 0.256E-02 0.206E-01
RMM: 9 -0.162344349384E+04 0.27875E-03 -0.10127E-03 2456 0.212E-02 0.165E-01
RMM: 10 -0.162344797974E+04 -0.44859E-02 -0.14159E-03 2680 0.191E-02 0.339E-01
RMM: 11 -0.162344362383E+04 0.43559E-02 -0.10341E-03 2639 0.168E-02 0.134E-01
RMM: 12 -0.162344309502E+04 0.52880E-03 -0.24653E-04 2370 0.100E-02 0.522E-02
RMM: 13 -0.162344302338E+04 0.71642E-04 -0.75043E-05 2137 0.527E-03 0.255E-02
RMM: 14 -0.162344301316E+04 0.10219E-04 -0.28000E-05 1607 0.293E-03 0.213E-02
RMM: 15 -0.162344300519E+04 0.79696E-05 -0.10032E-05 1377 0.194E-03
3122 T= 1416. E= -.14736877E+04 F= -.16234430E+04 E0= -.16234120E+04 EK= 0.52522E+02 SP= 0.97E+02 SK= 0.75E-01
Information: wavefunction orthogonal band 1200 0.8848
Information: wavefunction orthogonal band 1206 0.8964
Information: wavefunction orthogonal band 1210 0.8732
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162265654231E+04 0.78647E+00 -0.14363E+00 2421 0.825E-01 0.559E-01
RMM: 2 -0.162291646418E+04 -0.25992E+00 -0.44220E-01 2921 0.328E-01 0.275E+00
RMM: 3 -0.162272807208E+04 0.18839E+00 -0.62765E-02 2585 0.143E-01 0.112E+00
RMM: 4 -0.162332371158E+04 -0.59564E+00 -0.53214E-02 2611 0.110E-01 0.387E+00
RMM: 5 -0.162273429281E+04 0.58942E+00 -0.32115E-02 2515 0.984E-02 0.104E+00
RMM: 6 -0.162270611935E+04 0.28173E-01 -0.10542E-02 2495 0.618E-02 0.492E-01
RMM: 7 -0.162270371018E+04 0.24092E-02 -0.55159E-03 2555 0.402E-02 0.387E-01
RMM: 8 -0.162270154492E+04 0.21653E-02 -0.22232E-03 2451 0.294E-02 0.226E-01
RMM: 9 -0.162270765815E+04 -0.61132E-02 -0.20263E-03 2584 0.230E-02 0.323E-01
RMM: 10 -0.162270176718E+04 0.58910E-02 -0.16680E-03 2607 0.205E-02 0.190E-01
RMM: 11 -0.162270062532E+04 0.11419E-02 -0.65566E-04 2481 0.161E-02 0.123E-01
RMM: 12 -0.162270038417E+04 0.24115E-03 -0.22366E-04 2353 0.996E-03 0.543E-02
RMM: 13 -0.162270033913E+04 0.45037E-04 -0.71214E-05 2173 0.551E-03 0.263E-02
RMM: 14 -0.162270033012E+04 0.90110E-05 -0.25704E-05 1592 0.303E-03
3123 T= 1386. E= -.14736529E+04 F= -.16227003E+04 E0= -.16226733E+04 EK= 0.51424E+02 SP= 0.98E+02 SK= 0.48E-01
Information: wavefunction orthogonal band 1202 0.8918
Information: wavefunction orthogonal band 1204 0.8946
Information: wavefunction orthogonal band 1206 0.8941
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162271585422E+04 -0.15515E-01 -0.12265E+00 2421 0.778E-01 0.572E-01
RMM: 2 -0.162283508123E+04 -0.11923E+00 -0.35205E-01 2925 0.297E-01 0.159E+00
RMM: 3 -0.162281740685E+04 0.17674E-01 -0.51512E-02 2597 0.128E-01 0.162E+00
RMM: 4 -0.162341458327E+04 -0.59718E+00 -0.50040E-02 2569 0.109E-01 0.432E+00
RMM: 5 -0.162278156842E+04 0.63301E+00 -0.28813E-02 2517 0.946E-02 0.105E+00
RMM: 6 -0.162275950778E+04 0.22061E-01 -0.10557E-02 2485 0.625E-02 0.511E-01
RMM: 7 -0.162275284615E+04 0.66616E-02 -0.40497E-03 2496 0.385E-02 0.354E-01
RMM: 8 -0.162275791639E+04 -0.50702E-02 -0.27012E-03 2526 0.293E-02 0.369E-01
RMM: 9 -0.162275440228E+04 0.35141E-02 -0.18660E-03 2548 0.228E-02 0.261E-01
RMM: 10 -0.162275249636E+04 0.19059E-02 -0.13829E-03 2559 0.209E-02 0.182E-01
RMM: 11 -0.162275175889E+04 0.73747E-03 -0.64142E-04 2484 0.153E-02 0.108E-01
RMM: 12 -0.162275136199E+04 0.39691E-03 -0.21021E-04 2343 0.969E-03 0.478E-02
RMM: 13 -0.162275132834E+04 0.33650E-04 -0.61899E-05 2032 0.510E-03 0.264E-02
RMM: 14 -0.162275132270E+04 0.56348E-05 -0.23397E-05 1568 0.285E-03
3124 T= 1380. E= -.14736517E+04 F= -.16227513E+04 E0= -.16227295E+04 EK= 0.51188E+02 SP= 0.98E+02 SK= 0.24E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162354043625E+04 -0.78911E+00 -0.11251E+00 2422 0.746E-01 0.551E-01
RMM: 2 -0.162359412978E+04 -0.53694E-01 -0.31842E-01 2933 0.284E-01 0.918E-01
RMM: 3 -0.162377168490E+04 -0.17756E+00 -0.50959E-02 2575 0.127E-01 0.271E+00
RMM: 4 -0.162392954524E+04 -0.15786E+00 -0.37026E-02 2527 0.103E-01 0.336E+00
RMM: 5 -0.162359789477E+04 0.33165E+00 -0.17679E-02 2488 0.773E-02 0.830E-01
RMM: 6 -0.162358474675E+04 0.13148E-01 -0.84117E-03 2514 0.542E-02 0.551E-01
RMM: 7 -0.162357522480E+04 0.95220E-02 -0.38258E-03 2501 0.346E-02 0.321E-01
RMM: 8 -0.162357352084E+04 0.17040E-02 -0.13240E-03 2433 0.236E-02 0.183E-01
RMM: 9 -0.162357497683E+04 -0.14560E-02 -0.11768E-03 2542 0.200E-02 0.213E-01
RMM: 10 -0.162357700382E+04 -0.20270E-02 -0.13894E-03 2668 0.179E-02 0.264E-01
RMM: 11 -0.162357331725E+04 0.36866E-02 -0.83008E-04 2594 0.160E-02 0.114E-01
RMM: 12 -0.162357308814E+04 0.22911E-03 -0.22070E-04 2330 0.993E-03 0.510E-02
RMM: 13 -0.162357305758E+04 0.30556E-04 -0.62859E-05 2047 0.516E-03 0.238E-02
RMM: 14 -0.162357305290E+04 0.46859E-05 -0.20343E-05 1517 0.275E-03
3125 T= 1396. E= -.14736796E+04 F= -.16235731E+04 E0= -.16235571E+04 EK= 0.51795E+02 SP= 0.98E+02 SK= 0.88E-02
Information: wavefunction orthogonal band 1207 0.8901
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162475459155E+04 -0.11815E+01 -0.11156E+00 2420 0.753E-01 0.577E-01
RMM: 2 -0.162478567383E+04 -0.31082E-01 -0.30188E-01 2927 0.282E-01 0.434E-01
RMM: 3 -0.162530698908E+04 -0.52132E+00 -0.72639E-02 2552 0.146E-01 0.365E+00
RMM: 4 -0.162484027595E+04 0.46671E+00 -0.32862E-02 2454 0.106E-01 0.132E+00
RMM: 5 -0.162481070133E+04 0.29575E-01 -0.14071E-02 2501 0.717E-02 0.113E+00
RMM: 6 -0.162482395892E+04 -0.13258E-01 -0.76910E-03 2635 0.423E-02 0.991E-01
RMM: 7 -0.162478712817E+04 0.36831E-01 -0.40383E-03 2490 0.370E-02 0.332E-01
RMM: 8 -0.162478599884E+04 0.11293E-02 -0.13460E-03 2419 0.248E-02 0.193E-01
RMM: 9 -0.162478938567E+04 -0.33868E-02 -0.14235E-03 2569 0.206E-02 0.329E-01
RMM: 10 -0.162478682881E+04 0.25569E-02 -0.11650E-03 2587 0.180E-02 0.210E-01
RMM: 11 -0.162478555657E+04 0.12722E-02 -0.58059E-04 2502 0.153E-02 0.914E-02
RMM: 12 -0.162478547482E+04 0.81744E-04 -0.19754E-04 2343 0.915E-03 0.704E-02
RMM: 13 -0.162478537188E+04 0.10294E-03 -0.62883E-05 2096 0.526E-03 0.293E-02
RMM: 14 -0.162478536158E+04 0.10310E-04 -0.20656E-05 1518 0.287E-03 0.174E-02
RMM: 15 -0.162478536134E+04 0.23931E-06 -0.91623E-06 1374 0.181E-03
3126 T= 1425. E= -.14737123E+04 F= -.16247854E+04 E0= -.16247759E+04 EK= 0.52874E+02 SP= 0.98E+02 SK= 0.20E-02
Information: wavefunction orthogonal band 1208 0.8986
Information: wavefunction orthogonal band 1209 0.8718
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162592638651E+04 -0.11410E+01 -0.11690E+00 2420 0.772E-01 0.564E-01
RMM: 2 -0.162600143407E+04 -0.75048E-01 -0.30722E-01 2901 0.290E-01 0.128E+00
RMM: 3 -0.162608226676E+04 -0.80833E-01 -0.51107E-02 2610 0.126E-01 0.213E+00
RMM: 4 -0.162655028874E+04 -0.46802E+00 -0.44567E-02 2570 0.105E-01 0.371E+00
RMM: 5 -0.162598074296E+04 0.56955E+00 -0.24451E-02 2506 0.875E-02 0.103E+00
RMM: 6 -0.162596302855E+04 0.17714E-01 -0.99315E-03 2510 0.583E-02 0.472E-01
RMM: 7 -0.162595945391E+04 0.35746E-02 -0.38820E-03 2514 0.368E-02 0.344E-01
RMM: 8 -0.162595822550E+04 0.12284E-02 -0.16551E-03 2459 0.249E-02 0.177E-01
RMM: 9 -0.162595960268E+04 -0.13772E-02 -0.13439E-03 2546 0.207E-02 0.198E-01
RMM: 10 -0.162596252560E+04 -0.29229E-02 -0.15411E-03 2691 0.187E-02 0.272E-01
RMM: 11 -0.162595820497E+04 0.43206E-02 -0.84900E-04 2573 0.153E-02 0.103E-01
RMM: 12 -0.162595795298E+04 0.25199E-03 -0.28329E-04 2381 0.102E-02 0.643E-02
RMM: 13 -0.162595782939E+04 0.12359E-03 -0.78854E-05 2197 0.582E-03 0.256E-02
RMM: 14 -0.162595782688E+04 0.25079E-05 -0.36308E-05 1674 0.318E-03
3127 T= 1455. E= -.14737396E+04 F= -.16259578E+04 E0= -.16259549E+04 EK= 0.53981E+02 SP= 0.98E+02 SK= 0.13E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162674915876E+04 -0.79133E+00 -0.12137E+00 2420 0.782E-01 0.563E-01
RMM: 2 -0.162682157806E+04 -0.72419E-01 -0.32409E-01 2904 0.298E-01 0.862E-01
RMM: 3 -0.162693258519E+04 -0.11101E+00 -0.53669E-02 2631 0.127E-01 0.193E+00
RMM: 4 -0.162695748277E+04 -0.24898E-01 -0.41200E-02 2488 0.110E-01 0.257E+00
RMM: 5 -0.162702425494E+04 -0.66772E-01 -0.26193E-02 2535 0.866E-02 0.286E+00
RMM: 6 -0.162678766111E+04 0.23659E+00 -0.12755E-02 2485 0.678E-02 0.479E-01
RMM: 7 -0.162678466727E+04 0.29938E-02 -0.67788E-03 2558 0.451E-02 0.279E-01
RMM: 8 -0.162679509473E+04 -0.10427E-01 -0.35101E-03 2535 0.308E-02 0.445E-01
RMM: 9 -0.162678329439E+04 0.11800E-01 -0.19425E-03 2513 0.239E-02 0.213E-01
RMM: 10 -0.162678271781E+04 0.57659E-03 -0.10100E-03 2474 0.200E-02 0.177E-01
RMM: 11 -0.162678253127E+04 0.18654E-03 -0.58133E-04 2464 0.157E-02 0.135E-01
RMM: 12 -0.162678230302E+04 0.22824E-03 -0.24922E-04 2342 0.107E-02 0.612E-02
RMM: 13 -0.162678224638E+04 0.56650E-04 -0.78599E-05 2222 0.591E-03 0.336E-02
RMM: 14 -0.162678223645E+04 0.99219E-05 -0.30431E-05 1630 0.328E-03
3128 T= 1477. E= -.14737486E+04 F= -.16267822E+04 E0= -.16267849E+04 EK= 0.54799E+02 SP= 0.98E+02 SK= 0.56E-04
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162716064142E+04 -0.37840E+00 -0.12606E+00 2421 0.793E-01 0.559E-01
RMM: 2 -0.162722480431E+04 -0.64163E-01 -0.34314E-01 2921 0.306E-01 0.890E-01
RMM: 3 -0.162733896002E+04 -0.11416E+00 -0.53529E-02 2602 0.129E-01 0.191E+00
RMM: 4 -0.162723199734E+04 0.10696E+00 -0.22213E-02 2485 0.888E-02 0.989E-01
RMM: 5 -0.162724112532E+04 -0.91280E-02 -0.99773E-03 2550 0.568E-02 0.129E+00
RMM: 6 -0.162720565312E+04 0.35472E-01 -0.49107E-03 2609 0.358E-02 0.568E-01
RMM: 7 -0.162719792326E+04 0.77299E-02 -0.28880E-03 2493 0.319E-02 0.293E-01
RMM: 8 -0.162720342259E+04 -0.54993E-02 -0.25407E-03 2604 0.259E-02 0.383E-01
RMM: 9 -0.162719825887E+04 0.51637E-02 -0.18282E-03 2603 0.219E-02 0.219E-01
RMM: 10 -0.162719699436E+04 0.12645E-02 -0.11042E-03 2547 0.189E-02 0.143E-01
RMM: 11 -0.162719637306E+04 0.62130E-03 -0.44160E-04 2451 0.136E-02 0.756E-02
RMM: 12 -0.162719629742E+04 0.75644E-04 -0.14492E-04 2326 0.802E-03 0.541E-02
RMM: 13 -0.162719622153E+04 0.75888E-04 -0.43533E-05 1813 0.436E-03 0.260E-02
RMM: 14 -0.162719621294E+04 0.85867E-05 -0.14547E-05 1391 0.248E-03
3129 T= 1489. E= -.14737443E+04 F= -.16271962E+04 E0= -.16272013E+04 EK= 0.55240E+02 SP= 0.98E+02 SK= 0.28E-03
Information: wavefunction orthogonal band 1209 0.8638
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162730525775E+04 -0.10904E+00 -0.12967E+00 2420 0.802E-01 0.555E-01
RMM: 2 -0.162737009583E+04 -0.64838E-01 -0.36743E-01 2934 0.309E-01 0.879E-01
RMM: 3 -0.162750424874E+04 -0.13415E+00 -0.53920E-02 2581 0.131E-01 0.200E+00
RMM: 4 -0.162744776137E+04 0.56487E-01 -0.25719E-02 2505 0.921E-02 0.178E+00
RMM: 5 -0.162737185263E+04 0.75909E-01 -0.10317E-02 2608 0.560E-02 0.104E+00
RMM: 6 -0.162735148058E+04 0.20372E-01 -0.70753E-03 2510 0.451E-02 0.556E-01
RMM: 7 -0.162734576369E+04 0.57169E-02 -0.33644E-03 2498 0.335E-02 0.327E-01
RMM: 8 -0.162734457363E+04 0.11901E-02 -0.16940E-03 2473 0.254E-02 0.237E-01
RMM: 9 -0.162734984413E+04 -0.52705E-02 -0.18683E-03 2636 0.215E-02 0.305E-01
RMM: 10 -0.162734407509E+04 0.57690E-02 -0.16439E-03 2641 0.205E-02 0.159E-01
RMM: 11 -0.162734326115E+04 0.81394E-03 -0.50371E-04 2439 0.150E-02 0.745E-02
RMM: 12 -0.162734320580E+04 0.55357E-04 -0.15735E-04 2302 0.852E-03 0.419E-02
RMM: 13 -0.162734318256E+04 0.23234E-04 -0.45863E-05 1819 0.431E-03 0.302E-02
RMM: 14 -0.162734316100E+04 0.21561E-04 -0.15099E-05 1421 0.243E-03 0.135E-02
RMM: 15 -0.162734315965E+04 0.13484E-05 -0.69428E-06 1374 0.161E-03
3130 T= 1494. E= -.14737373E+04 F= -.16273432E+04 E0= -.16273471E+04 EK= 0.55427E+02 SP= 0.98E+02 SK= 0.46E-03
Information: wavefunction orthogonal band 1204 0.8753
Information: wavefunction orthogonal band 1210 0.8988
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162735963279E+04 -0.16472E-01 -0.13022E+00 2421 0.796E-01 0.535E-01
RMM: 2 -0.162740591528E+04 -0.46282E-01 -0.38192E-01 2941 0.308E-01 0.728E-01
RMM: 3 -0.162770759545E+04 -0.30168E+00 -0.57592E-02 2588 0.135E-01 0.337E+00
RMM: 4 -0.162744149044E+04 0.26611E+00 -0.25205E-02 2545 0.904E-02 0.844E-01
RMM: 5 -0.162745519021E+04 -0.13700E-01 -0.10492E-02 2561 0.579E-02 0.128E+00
RMM: 6 -0.162740791908E+04 0.47271E-01 -0.58884E-03 2503 0.421E-02 0.449E-01
RMM: 7 -0.162740002868E+04 0.78904E-02 -0.26726E-03 2464 0.326E-02 0.285E-01
RMM: 8 -0.162740023452E+04 -0.20584E-03 -0.13554E-03 2494 0.226E-02 0.232E-01
RMM: 9 -0.162740388370E+04 -0.36492E-02 -0.15753E-03 2643 0.201E-02 0.345E-01
RMM: 10 -0.162740033347E+04 0.35502E-02 -0.14347E-03 2662 0.195E-02 0.201E-01
RMM: 11 -0.162739944533E+04 0.88814E-03 -0.67370E-04 2522 0.157E-02 0.102E-01
RMM: 12 -0.162739924550E+04 0.19982E-03 -0.21505E-04 2322 0.967E-03 0.684E-02
RMM: 13 -0.162739916022E+04 0.85279E-04 -0.63157E-05 2078 0.533E-03 0.232E-02
RMM: 14 -0.162739915323E+04 0.69962E-05 -0.18077E-05 1451 0.270E-03
3131 T= 1497. E= -.14737294E+04 F= -.16273992E+04 E0= -.16274006E+04 EK= 0.55529E+02 SP= 0.98E+02 SK= 0.58E-03
Information: wavefunction orthogonal band 1209 0.8875
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162742954465E+04 -0.30384E-01 -0.12395E+00 2421 0.776E-01 0.538E-01
RMM: 2 -0.162752049792E+04 -0.90953E-01 -0.37610E-01 2946 0.303E-01 0.140E+00
RMM: 3 -0.162755681824E+04 -0.36320E-01 -0.49941E-02 2605 0.127E-01 0.187E+00
RMM: 4 -0.162781238363E+04 -0.25557E+00 -0.35570E-02 2603 0.946E-02 0.259E+00
RMM: 5 -0.162749151019E+04 0.32087E+00 -0.17371E-02 2486 0.730E-02 0.104E+00
RMM: 6 -0.162747396796E+04 0.17542E-01 -0.89886E-03 2525 0.531E-02 0.500E-01
RMM: 7 -0.162746875923E+04 0.52087E-02 -0.30382E-03 2478 0.336E-02 0.291E-01
RMM: 8 -0.162747429644E+04 -0.55372E-02 -0.24589E-03 2562 0.262E-02 0.346E-01
RMM: 9 -0.162746989404E+04 0.44024E-02 -0.17757E-03 2578 0.216E-02 0.221E-01
RMM: 10 -0.162746813155E+04 0.17625E-02 -0.94609E-04 2501 0.188E-02 0.147E-01
RMM: 11 -0.162746796515E+04 0.16640E-03 -0.45253E-04 2461 0.138E-02 0.937E-02
RMM: 12 -0.162746777629E+04 0.18886E-03 -0.16903E-04 2316 0.857E-03 0.521E-02
RMM: 13 -0.162746772275E+04 0.53538E-04 -0.54469E-05 2003 0.479E-03 0.249E-02
RMM: 14 -0.162746771315E+04 0.96059E-05 -0.18210E-05 1451 0.266E-03
3132 T= 1500. E= -.14737314E+04 F= -.16274677E+04 E0= -.16274671E+04 EK= 0.55637E+02 SP= 0.98E+02 SK= 0.62E-03
Information: wavefunction orthogonal band 1201 0.8956
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162748223546E+04 -0.14513E-01 -0.12327E+00 2420 0.781E-01 0.573E-01
RMM: 2 -0.162761381600E+04 -0.13158E+00 -0.36562E-01 2936 0.303E-01 0.168E+00
RMM: 3 -0.162760100047E+04 0.12816E-01 -0.52857E-02 2609 0.129E-01 0.188E+00
RMM: 4 -0.162780669921E+04 -0.20570E+00 -0.46176E-02 2530 0.110E-01 0.288E+00
RMM: 5 -0.162765257670E+04 0.15412E+00 -0.26264E-02 2530 0.861E-02 0.144E+00
RMM: 6 -0.162752316258E+04 0.12941E+00 -0.11278E-02 2498 0.614E-02 0.445E-01
RMM: 7 -0.162752048165E+04 0.26809E-02 -0.46024E-03 2508 0.399E-02 0.315E-01
RMM: 8 -0.162751955326E+04 0.92839E-03 -0.17933E-03 2461 0.258E-02 0.204E-01
RMM: 9 -0.162752261588E+04 -0.30626E-02 -0.17724E-03 2583 0.229E-02 0.320E-01
RMM: 10 -0.162752036125E+04 0.22546E-02 -0.11935E-03 2581 0.179E-02 0.203E-01
RMM: 11 -0.162751909847E+04 0.12628E-02 -0.58358E-04 2496 0.150E-02 0.123E-01
RMM: 12 -0.162751883150E+04 0.26698E-03 -0.21459E-04 2319 0.972E-03 0.481E-02
RMM: 13 -0.162751880325E+04 0.28251E-04 -0.62890E-05 2052 0.518E-03 0.273E-02
RMM: 14 -0.162751879470E+04 0.85500E-05 -0.23344E-05 1584 0.297E-03
3133 T= 1502. E= -.14737381E+04 F= -.16275188E+04 E0= -.16275163E+04 EK= 0.55722E+02 SP= 0.98E+02 SK= 0.60E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162740886662E+04 0.10994E+00 -0.13308E+00 2420 0.803E-01 0.592E-01
RMM: 2 -0.162762276753E+04 -0.21390E+00 -0.40856E-01 2919 0.317E-01 0.241E+00
RMM: 3 -0.162749316589E+04 0.12960E+00 -0.58810E-02 2582 0.138E-01 0.140E+00
RMM: 4 -0.162786321618E+04 -0.37005E+00 -0.46096E-02 2590 0.105E-01 0.282E+00
RMM: 5 -0.162750243973E+04 0.36078E+00 -0.23311E-02 2504 0.821E-02 0.129E+00
RMM: 6 -0.162745622443E+04 0.46215E-01 -0.12049E-02 2528 0.610E-02 0.501E-01
RMM: 7 -0.162745321592E+04 0.30085E-02 -0.38993E-03 2497 0.371E-02 0.379E-01
RMM: 8 -0.162746082068E+04 -0.76048E-02 -0.39357E-03 2600 0.311E-02 0.490E-01
RMM: 9 -0.162745111185E+04 0.97088E-02 -0.21303E-03 2546 0.254E-02 0.195E-01
RMM: 10 -0.162745056762E+04 0.54424E-03 -0.96674E-04 2468 0.196E-02 0.149E-01
RMM: 11 -0.162745038937E+04 0.17825E-03 -0.52424E-04 2459 0.145E-02 0.927E-02
RMM: 12 -0.162745020858E+04 0.18079E-03 -0.18895E-04 2361 0.896E-03 0.573E-02
RMM: 13 -0.162745011612E+04 0.92459E-04 -0.70853E-05 2151 0.501E-03 0.263E-02
RMM: 14 -0.162745009649E+04 0.19633E-04 -0.23136E-05 1566 0.292E-03 0.182E-02
RMM: 15 -0.162745009274E+04 0.37445E-05 -0.91416E-06 1376 0.189E-03
3134 T= 1501. E= -.14737459E+04 F= -.16274501E+04 E0= -.16274451E+04 EK= 0.55686E+02 SP= 0.98E+02 SK= 0.56E-03
Information: wavefunction orthogonal band 1204 0.8949
Information: wavefunction orthogonal band 1206 0.8995
Information: wavefunction orthogonal band 1209 0.8354
Information: wavefunction orthogonal band 1210 0.8995
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162714667451E+04 0.30342E+00 -0.13440E+00 2421 0.812E-01 0.582E-01
RMM: 2 -0.162721449458E+04 -0.67820E-01 -0.38742E-01 2927 0.316E-01 0.107E+00
RMM: 3 -0.162736971452E+04 -0.15522E+00 -0.56298E-02 2630 0.133E-01 0.268E+00
RMM: 4 -0.162724331177E+04 0.12640E+00 -0.22403E-02 2507 0.887E-02 0.114E+00
RMM: 5 -0.162723168078E+04 0.11631E-01 -0.10079E-02 2530 0.561E-02 0.115E+00
RMM: 6 -0.162719649041E+04 0.35190E-01 -0.69043E-03 2534 0.444E-02 0.487E-01
RMM: 7 -0.162718804279E+04 0.84476E-02 -0.30089E-03 2476 0.325E-02 0.314E-01
RMM: 8 -0.162719079468E+04 -0.27519E-02 -0.23032E-03 2555 0.263E-02 0.355E-01
RMM: 9 -0.162719139501E+04 -0.60032E-03 -0.21068E-03 2632 0.230E-02 0.362E-01
RMM: 10 -0.162718702653E+04 0.43685E-02 -0.14494E-03 2583 0.218E-02 0.176E-01
RMM: 11 -0.162718693498E+04 0.91544E-04 -0.68853E-04 2504 0.163E-02 0.110E-01
RMM: 12 -0.162718659753E+04 0.33746E-03 -0.26711E-04 2419 0.102E-02 0.677E-02
RMM: 13 -0.162718647195E+04 0.12558E-03 -0.69119E-05 2182 0.574E-03 0.242E-02
RMM: 14 -0.162718646844E+04 0.35014E-05 -0.19917E-05 1498 0.276E-03
3135 T= 1495. E= -.14737367E+04 F= -.16271865E+04 E0= -.16271783E+04 EK= 0.55470E+02 SP= 0.98E+02 SK= 0.61E-03
Information: wavefunction orthogonal band 1207 0.8857
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162681685197E+04 0.36962E+00 -0.12594E+00 2420 0.799E-01 0.560E-01
RMM: 2 -0.162686049042E+04 -0.43638E-01 -0.34253E-01 2924 0.306E-01 0.745E-01
RMM: 3 -0.162722014871E+04 -0.35966E+00 -0.61374E-02 2579 0.138E-01 0.373E+00
RMM: 4 -0.162698358487E+04 0.23656E+00 -0.38357E-02 2510 0.107E-01 0.241E+00
RMM: 5 -0.162697170455E+04 0.11880E-01 -0.20943E-02 2513 0.841E-02 0.155E+00
RMM: 6 -0.162686321324E+04 0.10849E+00 -0.81720E-03 2485 0.515E-02 0.526E-01
RMM: 7 -0.162685430145E+04 0.89118E-02 -0.53455E-03 2536 0.408E-02 0.322E-01
RMM: 8 -0.162685337732E+04 0.92413E-03 -0.19801E-03 2444 0.274E-02 0.261E-01
RMM: 9 -0.162685612097E+04 -0.27437E-02 -0.17276E-03 2558 0.226E-02 0.297E-01
RMM: 10 -0.162685294708E+04 0.31739E-02 -0.13788E-03 2581 0.191E-02 0.188E-01
RMM: 11 -0.162685191159E+04 0.10355E-02 -0.71520E-04 2508 0.163E-02 0.139E-01
RMM: 12 -0.162685151470E+04 0.39689E-03 -0.27561E-04 2400 0.110E-02 0.574E-02
RMM: 13 -0.162685146735E+04 0.47353E-04 -0.77054E-05 2164 0.564E-03 0.308E-02
RMM: 14 -0.162685144463E+04 0.22720E-04 -0.29109E-05 1621 0.313E-03 0.198E-02
RMM: 15 -0.162685143955E+04 0.50779E-05 -0.98377E-06 1377 0.193E-03
3136 T= 1488. E= -.14737176E+04 F= -.16268514E+04 E0= -.16268404E+04 EK= 0.55197E+02 SP= 0.98E+02 SK= 0.86E-03
Information: wavefunction orthogonal band 1203 0.8994
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162661002919E+04 0.24142E+00 -0.11939E+00 2420 0.780E-01 0.537E-01
RMM: 2 -0.162664965191E+04 -0.39623E-01 -0.32066E-01 2916 0.298E-01 0.684E-01
RMM: 3 -0.162698089808E+04 -0.33125E+00 -0.55969E-02 2601 0.131E-01 0.347E+00
RMM: 4 -0.162674018805E+04 0.24071E+00 -0.26379E-02 2477 0.964E-02 0.207E+00
RMM: 5 -0.162668233904E+04 0.57849E-01 -0.13166E-02 2501 0.667E-02 0.958E-01
RMM: 6 -0.162665613960E+04 0.26199E-01 -0.69735E-03 2527 0.472E-02 0.494E-01
RMM: 7 -0.162664469528E+04 0.11444E-01 -0.30666E-03 2485 0.320E-02 0.335E-01
RMM: 8 -0.162664618689E+04 -0.14916E-02 -0.18345E-03 2510 0.250E-02 0.295E-01
RMM: 9 -0.162664611390E+04 0.72999E-04 -0.16173E-03 2597 0.202E-02 0.249E-01
RMM: 10 -0.162664314509E+04 0.29688E-02 -0.10904E-03 2562 0.192E-02 0.146E-01
RMM: 11 -0.162664295887E+04 0.18622E-03 -0.48585E-04 2461 0.143E-02 0.101E-01
RMM: 12 -0.162664279834E+04 0.16053E-03 -0.18527E-04 2329 0.910E-03 0.470E-02
RMM: 13 -0.162664274804E+04 0.50305E-04 -0.57837E-05 2041 0.459E-03 0.275E-02
RMM: 14 -0.162664271727E+04 0.30771E-04 -0.17674E-05 1453 0.256E-03 0.137E-02
RMM: 15 -0.162664271545E+04 0.18209E-05 -0.69765E-06 1372 0.164E-03
3137 T= 1484. E= -.14737093E+04 F= -.16266427E+04 E0= -.16266329E+04 EK= 0.55050E+02 SP= 0.98E+02 SK= 0.14E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162657949415E+04 0.63223E-01 -0.12181E+00 2420 0.781E-01 0.555E-01
RMM: 2 -0.162666150421E+04 -0.82010E-01 -0.33761E-01 2913 0.302E-01 0.142E+00
RMM: 3 -0.162670197868E+04 -0.40474E-01 -0.49089E-02 2652 0.125E-01 0.182E+00
RMM: 4 -0.162663670631E+04 0.65272E-01 -0.16941E-02 2536 0.778E-02 0.114E+00
RMM: 5 -0.162664904916E+04 -0.12343E-01 -0.81366E-03 2510 0.521E-02 0.953E-01
RMM: 6 -0.162662551209E+04 0.23537E-01 -0.47606E-03 2540 0.368E-02 0.441E-01
RMM: 7 -0.162661707892E+04 0.84332E-02 -0.31297E-03 2550 0.301E-02 0.316E-01
RMM: 8 -0.162661668417E+04 0.39475E-03 -0.20957E-03 2553 0.251E-02 0.253E-01
RMM: 9 -0.162661985442E+04 -0.31702E-02 -0.21113E-03 2655 0.228E-02 0.321E-01
RMM: 10 -0.162661440613E+04 0.54483E-02 -0.11531E-03 2564 0.186E-02 0.127E-01
RMM: 11 -0.162661405009E+04 0.35604E-03 -0.40378E-04 2442 0.131E-02 0.769E-02
RMM: 12 -0.162661398036E+04 0.69729E-04 -0.13516E-04 2301 0.759E-03 0.447E-02
RMM: 13 -0.162661392326E+04 0.57101E-04 -0.40904E-05 1742 0.394E-03 0.200E-02
RMM: 14 -0.162661391778E+04 0.54851E-05 -0.13291E-05 1396 0.228E-03
3138 T= 1485. E= -.14737170E+04 F= -.16266139E+04 E0= -.16266112E+04 EK= 0.55082E+02 SP= 0.98E+02 SK= 0.21E-02
Information: wavefunction orthogonal band 1210 0.8988
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162666745505E+04 -0.53532E-01 -0.12832E+00 2420 0.803E-01 0.570E-01
RMM: 2 -0.162670653339E+04 -0.39078E-01 -0.34131E-01 2910 0.307E-01 0.634E-01
RMM: 3 -0.162718701808E+04 -0.48048E+00 -0.67352E-02 2583 0.143E-01 0.411E+00
RMM: 4 -0.162676844574E+04 0.41857E+00 -0.33622E-02 2467 0.107E-01 0.196E+00
RMM: 5 -0.162676174287E+04 0.67029E-02 -0.15418E-02 2498 0.752E-02 0.113E+00
RMM: 6 -0.162671388983E+04 0.47853E-01 -0.70336E-03 2545 0.452E-02 0.450E-01
RMM: 7 -0.162670606138E+04 0.78285E-02 -0.38726E-03 2531 0.344E-02 0.338E-01
RMM: 8 -0.162670376377E+04 0.22976E-02 -0.19306E-03 2500 0.248E-02 0.208E-01
RMM: 9 -0.162670728909E+04 -0.35253E-02 -0.14984E-03 2562 0.210E-02 0.275E-01
RMM: 10 -0.162670384340E+04 0.34457E-02 -0.11514E-03 2578 0.173E-02 0.194E-01
RMM: 11 -0.162670270686E+04 0.11365E-02 -0.55524E-04 2479 0.149E-02 0.102E-01
RMM: 12 -0.162670254644E+04 0.16042E-03 -0.18352E-04 2336 0.918E-03 0.419E-02
RMM: 13 -0.162670252550E+04 0.20943E-04 -0.57370E-05 1983 0.460E-03 0.331E-02
RMM: 14 -0.162670250260E+04 0.22894E-04 -0.21731E-05 1543 0.275E-03 0.159E-02
RMM: 15 -0.162670250071E+04 0.18971E-05 -0.75319E-06 1359 0.169E-03
3139 T= 1489. E= -.14737210E+04 F= -.16267025E+04 E0= -.16267108E+04 EK= 0.55248E+02 SP= 0.98E+02 SK= 0.28E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162683939852E+04 -0.13690E+00 -0.13814E+00 2420 0.827E-01 0.585E-01
RMM: 2 -0.162694047623E+04 -0.10108E+00 -0.36769E-01 2906 0.320E-01 0.145E+00
RMM: 3 -0.162698866389E+04 -0.48188E-01 -0.57847E-02 2623 0.134E-01 0.208E+00
RMM: 4 -0.162693909834E+04 0.49566E-01 -0.25836E-02 2509 0.931E-02 0.115E+00
RMM: 5 -0.162692255591E+04 0.16542E-01 -0.10805E-02 2482 0.611E-02 0.116E+00
RMM: 6 -0.162688275523E+04 0.39801E-01 -0.54936E-03 2527 0.400E-02 0.424E-01
RMM: 7 -0.162687849111E+04 0.42641E-02 -0.27968E-03 2463 0.335E-02 0.314E-01
RMM: 8 -0.162688354200E+04 -0.50509E-02 -0.22655E-03 2556 0.264E-02 0.368E-01
RMM: 9 -0.162688000627E+04 0.35357E-02 -0.19565E-03 2608 0.225E-02 0.289E-01
RMM: 10 -0.162687759688E+04 0.24094E-02 -0.11139E-03 2540 0.197E-02 0.175E-01
RMM: 11 -0.162687709123E+04 0.50565E-03 -0.42642E-04 2420 0.140E-02 0.660E-02
RMM: 12 -0.162687703514E+04 0.56094E-04 -0.12559E-04 2314 0.751E-03 0.386E-02
RMM: 13 -0.162687701567E+04 0.19465E-04 -0.44063E-05 1775 0.405E-03 0.193E-02
RMM: 14 -0.162687701312E+04 0.25559E-05 -0.16984E-05 1457 0.246E-03
3140 T= 1496. E= -.14737239E+04 F= -.16268770E+04 E0= -.16268968E+04 EK= 0.55512E+02 SP= 0.98E+02 SK= 0.32E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162707177256E+04 -0.19476E+00 -0.14117E+00 2421 0.821E-01 0.590E-01
RMM: 2 -0.162725121612E+04 -0.17944E+00 -0.40049E-01 2901 0.326E-01 0.208E+00
RMM: 3 -0.162716060540E+04 0.90611E-01 -0.61750E-02 2604 0.139E-01 0.142E+00
RMM: 4 -0.162720490849E+04 -0.44303E-01 -0.33011E-02 2523 0.103E-01 0.198E+00
RMM: 5 -0.162719212167E+04 0.12787E-01 -0.16512E-02 2507 0.732E-02 0.134E+00
RMM: 6 -0.162712074438E+04 0.71377E-01 -0.72252E-03 2484 0.487E-02 0.426E-01
RMM: 7 -0.162711484593E+04 0.58985E-02 -0.32590E-03 2483 0.346E-02 0.303E-01
RMM: 8 -0.162711828148E+04 -0.34356E-02 -0.25617E-03 2543 0.276E-02 0.341E-01
RMM: 9 -0.162711574082E+04 0.25407E-02 -0.20065E-03 2596 0.227E-02 0.241E-01
RMM: 10 -0.162711369950E+04 0.20413E-02 -0.11076E-03 2533 0.193E-02 0.132E-01
RMM: 11 -0.162711320763E+04 0.49187E-03 -0.38070E-04 2426 0.129E-02 0.867E-02
RMM: 12 -0.162711310868E+04 0.98942E-04 -0.13495E-04 2308 0.767E-03 0.436E-02
RMM: 13 -0.162711308512E+04 0.23563E-04 -0.52665E-05 1901 0.437E-03 0.257E-02
RMM: 14 -0.162711307856E+04 0.65604E-05 -0.19310E-05 1500 0.271E-03
3141 T= 1505. E= -.14737261E+04 F= -.16271131E+04 E0= -.16271417E+04 EK= 0.55842E+02 SP= 0.98E+02 SK= 0.32E-02
Information: wavefunction orthogonal band 1204 0.8974
Information: wavefunction orthogonal band 1207 0.8963
Information: wavefunction orthogonal band 1209 0.8728
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162735719483E+04 -0.24411E+00 -0.13966E+00 2421 0.819E-01 0.587E-01
RMM: 2 -0.162743003664E+04 -0.72842E-01 -0.39989E-01 2924 0.323E-01 0.102E+00
RMM: 3 -0.162757207418E+04 -0.14204E+00 -0.61005E-02 2617 0.137E-01 0.252E+00
RMM: 4 -0.162764746527E+04 -0.75391E-01 -0.39510E-02 2496 0.110E-01 0.250E+00
RMM: 5 -0.162744631943E+04 0.20115E+00 -0.18275E-02 2488 0.784E-02 0.113E+00
RMM: 6 -0.162740373489E+04 0.42585E-01 -0.86511E-03 2510 0.533E-02 0.351E-01
RMM: 7 -0.162740193282E+04 0.18021E-02 -0.42128E-03 2526 0.366E-02 0.333E-01
RMM: 8 -0.162740268947E+04 -0.75665E-03 -0.22673E-03 2505 0.266E-02 0.263E-01
RMM: 9 -0.162740212278E+04 0.56669E-03 -0.15673E-03 2538 0.203E-02 0.295E-01
RMM: 10 -0.162739938354E+04 0.27392E-02 -0.10710E-03 2529 0.199E-02 0.137E-01
RMM: 11 -0.162739901016E+04 0.37338E-03 -0.39871E-04 2426 0.136E-02 0.670E-02
RMM: 12 -0.162739893473E+04 0.75434E-04 -0.12553E-04 2300 0.748E-03 0.435E-02
RMM: 13 -0.162739891688E+04 0.17844E-04 -0.46427E-05 1781 0.412E-03 0.254E-02
RMM: 14 -0.162739890902E+04 0.78653E-05 -0.19128E-05 1502 0.265E-03
3142 T= 1515. E= -.14737325E+04 F= -.16273989E+04 E0= -.16274316E+04 EK= 0.56213E+02 SP= 0.97E+02 SK= 0.26E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162767974459E+04 -0.28083E+00 -0.13954E+00 2420 0.833E-01 0.614E-01
RMM: 2 -0.162798302378E+04 -0.30328E+00 -0.40560E-01 2896 0.328E-01 0.289E+00
RMM: 3 -0.162776603230E+04 0.21699E+00 -0.67377E-02 2573 0.147E-01 0.140E+00
RMM: 4 -0.162782205330E+04 -0.56021E-01 -0.49911E-02 2545 0.118E-01 0.212E+00
RMM: 5 -0.162789518697E+04 -0.73134E-01 -0.27159E-02 2520 0.907E-02 0.186E+00
RMM: 6 -0.162773075068E+04 0.16444E+00 -0.10524E-02 2470 0.584E-02 0.588E-01
RMM: 7 -0.162772048849E+04 0.10262E-01 -0.52396E-03 2511 0.424E-02 0.281E-01
RMM: 8 -0.162773001267E+04 -0.95242E-02 -0.44974E-03 2578 0.336E-02 0.423E-01
RMM: 9 -0.162772175550E+04 0.82572E-02 -0.27656E-03 2557 0.278E-02 0.235E-01
RMM: 10 -0.162771962650E+04 0.21290E-02 -0.12670E-03 2502 0.211E-02 0.164E-01
RMM: 11 -0.162771926644E+04 0.36006E-03 -0.55121E-04 2435 0.152E-02 0.907E-02
RMM: 12 -0.162771910448E+04 0.16196E-03 -0.17665E-04 2330 0.898E-03 0.503E-02
RMM: 13 -0.162771907253E+04 0.31952E-04 -0.77289E-05 2161 0.508E-03 0.364E-02
RMM: 14 -0.162771905157E+04 0.20959E-04 -0.28565E-05 1623 0.319E-03 0.148E-02
RMM: 15 -0.162771904811E+04 0.34585E-05 -0.11465E-05 1377 0.211E-03
3143 T= 1526. E= -.14737375E+04 F= -.16277190E+04 E0= -.16277523E+04 EK= 0.56607E+02 SP= 0.97E+02 SK= 0.16E-02
Information: wavefunction orthogonal band 1210 0.8765
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162802200234E+04 -0.30295E+00 -0.14378E+00 2420 0.842E-01 0.606E-01
RMM: 2 -0.162848186350E+04 -0.45986E+00 -0.43502E-01 2893 0.334E-01 0.363E+00
RMM: 3 -0.162808188657E+04 0.39998E+00 -0.73273E-02 2547 0.154E-01 0.101E+00
RMM: 4 -0.162817317496E+04 -0.91288E-01 -0.46307E-02 2620 0.109E-01 0.123E+00
RMM: 5 -0.162807095587E+04 0.10222E+00 -0.16110E-02 2454 0.733E-02 0.527E-01
RMM: 6 -0.162808363849E+04 -0.12683E-01 -0.74368E-03 2685 0.409E-02 0.782E-01
RMM: 7 -0.162806721056E+04 0.16428E-01 -0.45177E-03 2519 0.363E-02 0.444E-01
RMM: 8 -0.162807074378E+04 -0.35332E-02 -0.33675E-03 2591 0.310E-02 0.364E-01
RMM: 9 -0.162806655140E+04 0.41924E-02 -0.20893E-03 2561 0.245E-02 0.276E-01
RMM: 10 -0.162806402013E+04 0.25313E-02 -0.11026E-03 2500 0.205E-02 0.129E-01
RMM: 11 -0.162806373916E+04 0.28097E-03 -0.37079E-04 2416 0.130E-02 0.588E-02
RMM: 12 -0.162806371046E+04 0.28697E-04 -0.11721E-04 2303 0.706E-03 0.525E-02
RMM: 13 -0.162806365340E+04 0.57065E-04 -0.46614E-05 1883 0.428E-03 0.254E-02
RMM: 14 -0.162806364317E+04 0.10222E-04 -0.22507E-05 1541 0.281E-03 0.120E-02
RMM: 15 -0.162806364246E+04 0.71105E-06 -0.96113E-06 1375 0.185E-03
3144 T= 1537. E= -.14737351E+04 F= -.16280636E+04 E0= -.16280956E+04 EK= 0.57008E+02 SP= 0.97E+02 SK= 0.49E-03
Information: wavefunction orthogonal band 1204 0.8949
Information: wavefunction orthogonal band 1207 0.8932
Information: wavefunction orthogonal band 1208 0.8964
Information: wavefunction orthogonal band 1209 0.8670
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162845771087E+04 -0.39407E+00 -0.13346E+00 2421 0.826E-01 0.593E-01
RMM: 2 -0.162850164739E+04 -0.43937E-01 -0.35565E-01 2917 0.311E-01 0.604E-01
RMM: 3 -0.162897482385E+04 -0.47318E+00 -0.71897E-02 2599 0.145E-01 0.410E+00
RMM: 4 -0.162861816695E+04 0.35666E+00 -0.34216E-02 2481 0.108E-01 0.140E+00
RMM: 5 -0.162853515767E+04 0.83009E-01 -0.13484E-02 2513 0.683E-02 0.116E+00
RMM: 6 -0.162849928009E+04 0.35878E-01 -0.90298E-03 2546 0.505E-02 0.502E-01
RMM: 7 -0.162849801661E+04 0.12635E-02 -0.40378E-03 2495 0.378E-02 0.380E-01
RMM: 8 -0.162849845660E+04 -0.43999E-03 -0.23017E-03 2515 0.271E-02 0.300E-01
RMM: 9 -0.162849650213E+04 0.19545E-02 -0.15430E-03 2520 0.208E-02 0.227E-01
RMM: 10 -0.162849490696E+04 0.15952E-02 -0.10447E-03 2531 0.195E-02 0.165E-01
RMM: 11 -0.162849454076E+04 0.36620E-03 -0.53327E-04 2467 0.149E-02 0.868E-02
RMM: 12 -0.162849436486E+04 0.17590E-03 -0.18867E-04 2337 0.872E-03 0.597E-02
RMM: 13 -0.162849428171E+04 0.83148E-04 -0.65183E-05 2055 0.499E-03 0.299E-02
RMM: 14 -0.162849426726E+04 0.14455E-04 -0.24051E-05 1588 0.295E-03 0.190E-02
RMM: 15 -0.162849426646E+04 0.79728E-06 -0.10454E-05 1375 0.196E-03
3145 T= 1549. E= -.14737395E+04 F= -.16284943E+04 E0= -.16285230E+04 EK= 0.57455E+02 SP= 0.97E+02 SK= 0.21E-05
Information: wavefunction orthogonal band 1205 0.8804
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162902791741E+04 -0.53365E+00 -0.12167E+00 2421 0.798E-01 0.589E-01
RMM: 2 -0.162913771303E+04 -0.10980E+00 -0.30838E-01 2897 0.298E-01 0.135E+00
RMM: 3 -0.162915546978E+04 -0.17757E-01 -0.53271E-02 2636 0.127E-01 0.190E+00
RMM: 4 -0.162930849571E+04 -0.15303E+00 -0.46204E-02 2547 0.109E-01 0.240E+00
RMM: 5 -0.162920847277E+04 0.10002E+00 -0.28713E-02 2525 0.896E-02 0.211E+00
RMM: 6 -0.162906154204E+04 0.14693E+00 -0.13961E-02 2505 0.687E-02 0.357E-01
RMM: 7 -0.162906618130E+04 -0.46393E-02 -0.68180E-03 2586 0.426E-02 0.387E-01
RMM: 8 -0.162906915395E+04 -0.29726E-02 -0.39839E-03 2534 0.326E-02 0.448E-01
RMM: 9 -0.162905987739E+04 0.92766E-02 -0.19890E-03 2492 0.263E-02 0.198E-01
RMM: 10 -0.162905964996E+04 0.22743E-03 -0.10660E-03 2483 0.203E-02 0.140E-01
RMM: 11 -0.162905936220E+04 0.28776E-03 -0.41056E-04 2427 0.139E-02 0.101E-01
RMM: 12 -0.162905927783E+04 0.84374E-04 -0.15390E-04 2295 0.823E-03 0.594E-02
RMM: 13 -0.162905922784E+04 0.49987E-04 -0.60067E-05 2031 0.503E-03 0.264E-02
RMM: 14 -0.162905922328E+04 0.45635E-05 -0.25162E-05 1583 0.298E-03
3146 T= 1563. E= -.14737410E+04 F= -.16290592E+04 E0= -.16290834E+04 EK= 0.57993E+02 SP= 0.97E+02 SK= 0.10E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162967041738E+04 -0.61119E+00 -0.12425E+00 2422 0.810E-01 0.601E-01
RMM: 2 -0.162986457964E+04 -0.19416E+00 -0.31579E-01 2888 0.302E-01 0.226E+00
RMM: 3 -0.162974550518E+04 0.11907E+00 -0.54824E-02 2590 0.132E-01 0.141E+00
RMM: 4 -0.162978413106E+04 -0.38626E-01 -0.34799E-02 2554 0.102E-01 0.128E+00
RMM: 5 -0.162970901729E+04 0.75114E-01 -0.13963E-02 2458 0.707E-02 0.479E-01
RMM: 6 -0.162974371262E+04 -0.34695E-01 -0.71493E-03 2568 0.424E-02 0.108E+00
RMM: 7 -0.162970563402E+04 0.38079E-01 -0.36920E-03 2509 0.329E-02 0.314E-01
RMM: 8 -0.162971610373E+04 -0.10470E-01 -0.39456E-03 2638 0.307E-02 0.499E-01
RMM: 9 -0.162970390057E+04 0.12203E-01 -0.27833E-03 2622 0.275E-02 0.217E-01
RMM: 10 -0.162970266445E+04 0.12361E-02 -0.12345E-03 2500 0.218E-02 0.129E-01
RMM: 11 -0.162970234448E+04 0.31997E-03 -0.37653E-04 2410 0.132E-02 0.659E-02
RMM: 12 -0.162970229197E+04 0.52509E-04 -0.11897E-04 2307 0.689E-03 0.407E-02
RMM: 13 -0.162970226387E+04 0.28097E-04 -0.49561E-05 1884 0.406E-03 0.266E-02
RMM: 14 -0.162970225345E+04 0.10427E-04 -0.18667E-05 1488 0.268E-03 0.167E-02
RMM: 15 -0.162970224995E+04 0.34915E-05 -0.79290E-06 1377 0.173E-03
3147 T= 1578. E= -.14737464E+04 F= -.16297022E+04 E0= -.16297221E+04 EK= 0.58544E+02 SP= 0.97E+02 SK= 0.51E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163022103132E+04 -0.51878E+00 -0.13286E+00 2422 0.828E-01 0.615E-01
RMM: 2 -0.163027381212E+04 -0.52781E-01 -0.35180E-01 2917 0.310E-01 0.616E-01
RMM: 3 -0.163071557123E+04 -0.44176E+00 -0.72120E-02 2594 0.143E-01 0.352E+00
RMM: 4 -0.163052610280E+04 0.18947E+00 -0.48572E-02 2481 0.121E-01 0.273E+00
RMM: 5 -0.163038980029E+04 0.13630E+00 -0.27519E-02 2508 0.925E-02 0.214E+00
RMM: 6 -0.163026090033E+04 0.12890E+00 -0.13219E-02 2491 0.681E-02 0.436E-01
RMM: 7 -0.163026144579E+04 -0.54546E-03 -0.70582E-03 2567 0.445E-02 0.361E-01
RMM: 8 -0.163026709892E+04 -0.56531E-02 -0.34577E-03 2517 0.315E-02 0.382E-01
RMM: 9 -0.163025913293E+04 0.79660E-02 -0.22618E-03 2528 0.252E-02 0.249E-01
RMM: 10 -0.163025771038E+04 0.14226E-02 -0.13171E-03 2506 0.221E-02 0.170E-01
RMM: 11 -0.163025734966E+04 0.36072E-03 -0.52789E-04 2422 0.159E-02 0.100E-01
RMM: 12 -0.163025730636E+04 0.43306E-04 -0.20945E-04 2344 0.966E-03 0.930E-02
RMM: 13 -0.163025719052E+04 0.11583E-03 -0.79108E-05 2199 0.604E-03 0.308E-02
RMM: 14 -0.163025718488E+04 0.56403E-05 -0.34523E-05 1660 0.338E-03
3148 T= 1588. E= -.14737665E+04 F= -.16302572E+04 E0= -.16302723E+04 EK= 0.58916E+02 SP= 0.98E+02 SK= 0.14E-01
Information: wavefunction orthogonal band 1209 0.8972
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163044790372E+04 -0.19071E+00 -0.13237E+00 2421 0.815E-01 0.620E-01
RMM: 2 -0.163049390903E+04 -0.46005E-01 -0.37111E-01 2929 0.312E-01 0.650E-01
RMM: 3 -0.163105396638E+04 -0.56006E+00 -0.73216E-02 2577 0.147E-01 0.455E+00
RMM: 4 -0.163054539686E+04 0.50857E+00 -0.35847E-02 2462 0.114E-01 0.121E+00
RMM: 5 -0.163054450927E+04 0.88759E-03 -0.14718E-02 2501 0.737E-02 0.128E+00
RMM: 6 -0.163049936825E+04 0.45141E-01 -0.87098E-03 2570 0.468E-02 0.529E-01
RMM: 7 -0.163048829592E+04 0.11072E-01 -0.36727E-03 2465 0.374E-02 0.311E-01
RMM: 8 -0.163049208602E+04 -0.37901E-02 -0.23327E-03 2507 0.270E-02 0.357E-01
RMM: 9 -0.163048841180E+04 0.36742E-02 -0.15632E-03 2523 0.212E-02 0.236E-01
RMM: 10 -0.163048690548E+04 0.15063E-02 -0.11446E-03 2526 0.202E-02 0.173E-01
RMM: 11 -0.163048646386E+04 0.44162E-03 -0.54507E-04 2464 0.155E-02 0.913E-02
RMM: 12 -0.163048635214E+04 0.11172E-03 -0.19082E-04 2321 0.956E-03 0.477E-02
RMM: 13 -0.163048633536E+04 0.16779E-04 -0.57689E-05 1966 0.488E-03 0.393E-02
RMM: 14 -0.163048631962E+04 0.15743E-04 -0.22068E-05 1556 0.295E-03 0.190E-02
RMM: 15 -0.163048631798E+04 0.16417E-05 -0.92049E-06 1369 0.186E-03
3149 T= 1587. E= -.14737786E+04 F= -.16304863E+04 E0= -.16304952E+04 EK= 0.58884E+02 SP= 0.98E+02 SK= 0.27E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163018419774E+04 0.30212E+00 -0.14215E+00 2424 0.830E-01 0.614E-01
RMM: 2 -0.163034164866E+04 -0.15745E+00 -0.40992E-01 2925 0.325E-01 0.209E+00
RMM: 3 -0.163028439309E+04 0.57256E-01 -0.58442E-02 2606 0.138E-01 0.152E+00
RMM: 4 -0.163037728370E+04 -0.92891E-01 -0.27074E-02 2556 0.925E-02 0.208E+00
RMM: 5 -0.163023176377E+04 0.14552E+00 -0.10645E-02 2492 0.606E-02 0.528E-01
RMM: 6 -0.163023019044E+04 0.15733E-02 -0.60682E-03 2532 0.446E-02 0.330E-01
RMM: 7 -0.163023779370E+04 -0.76033E-02 -0.44214E-03 2563 0.326E-02 0.505E-01
RMM: 8 -0.163022821889E+04 0.95748E-02 -0.22749E-03 2503 0.280E-02 0.266E-01
RMM: 9 -0.163022876791E+04 -0.54902E-03 -0.17839E-03 2568 0.235E-02 0.243E-01
RMM: 10 -0.163022960218E+04 -0.83426E-03 -0.16156E-03 2627 0.201E-02 0.239E-01
RMM: 11 -0.163022625155E+04 0.33506E-02 -0.71853E-04 2510 0.148E-02 0.826E-02
RMM: 12 -0.163022602474E+04 0.22681E-03 -0.16855E-04 2321 0.847E-03 0.386E-02
RMM: 13 -0.163022600580E+04 0.18939E-04 -0.58880E-05 1947 0.436E-03 0.248E-02
RMM: 14 -0.163022599442E+04 0.11387E-04 -0.21017E-05 1537 0.263E-03 0.171E-02
RMM: 15 -0.163022598977E+04 0.46510E-05 -0.81703E-06 1375 0.177E-03
3150 T= 1572. E= -.14737606E+04 F= -.16302260E+04 E0= -.16302269E+04 EK= 0.58311E+02 SP= 0.98E+02 SK= 0.44E-01
Information: wavefunction orthogonal band 1210 0.8633
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162955313594E+04 0.67286E+00 -0.14626E+00 2422 0.847E-01 0.627E-01
RMM: 2 -0.162962430849E+04 -0.71173E-01 -0.42040E-01 2947 0.328E-01 0.919E-01
RMM: 3 -0.162987572487E+04 -0.25142E+00 -0.64176E-02 2608 0.141E-01 0.298E+00
RMM: 4 -0.163008926467E+04 -0.21354E+00 -0.56521E-02 2559 0.121E-01 0.362E+00
RMM: 5 -0.162964155982E+04 0.44770E+00 -0.26132E-02 2495 0.939E-02 0.127E+00
RMM: 6 -0.162960359258E+04 0.37967E-01 -0.12790E-02 2512 0.646E-02 0.544E-01
RMM: 7 -0.162959828167E+04 0.53109E-02 -0.53017E-03 2541 0.412E-02 0.320E-01
RMM: 8 -0.162959807536E+04 0.20631E-03 -0.22224E-03 2450 0.285E-02 0.255E-01
RMM: 9 -0.162960284899E+04 -0.47736E-02 -0.21739E-03 2581 0.249E-02 0.319E-01
RMM: 10 -0.162959778928E+04 0.50597E-02 -0.14588E-03 2576 0.198E-02 0.203E-01
RMM: 11 -0.162959672688E+04 0.10624E-02 -0.70649E-04 2483 0.169E-02 0.120E-01
RMM: 12 -0.162959651813E+04 0.20875E-03 -0.27008E-04 2368 0.111E-02 0.685E-02
RMM: 13 -0.162959646724E+04 0.50886E-04 -0.84276E-05 2201 0.609E-03 0.372E-02
RMM: 14 -0.162959645394E+04 0.13295E-04 -0.30048E-05 1633 0.334E-03 0.207E-02
RMM: 15 -0.162959644889E+04 0.50526E-05 -0.13050E-05 1385 0.221E-03
3151 T= 1545. E= -.14737299E+04 F= -.16295964E+04 E0= -.16295887E+04 EK= 0.57317E+02 SP= 0.98E+02 SK= 0.59E-01
Information: wavefunction orthogonal band 1204 0.8874
Information: wavefunction orthogonal band 1209 0.8726
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162889348144E+04 0.70297E+00 -0.13530E+00 2421 0.821E-01 0.577E-01
RMM: 2 -0.162894478222E+04 -0.51301E-01 -0.38674E-01 2942 0.315E-01 0.744E-01
RMM: 3 -0.162933572413E+04 -0.39094E+00 -0.63781E-02 2621 0.138E-01 0.375E+00
RMM: 4 -0.162911183530E+04 0.22389E+00 -0.42403E-02 2554 0.109E-01 0.158E+00
RMM: 5 -0.162902824917E+04 0.83586E-01 -0.18360E-02 2502 0.774E-02 0.200E+00
RMM: 6 -0.162893631121E+04 0.91938E-01 -0.10245E-02 2503 0.582E-02 0.450E-01
RMM: 7 -0.162893640770E+04 -0.96493E-04 -0.62681E-03 2575 0.421E-02 0.337E-01
RMM: 8 -0.162893768402E+04 -0.12763E-02 -0.23277E-03 2482 0.282E-02 0.309E-01
RMM: 9 -0.162893791576E+04 -0.23174E-03 -0.20446E-03 2575 0.227E-02 0.298E-01
RMM: 10 -0.162893400000E+04 0.39158E-02 -0.17170E-03 2583 0.229E-02 0.172E-01
RMM: 11 -0.162893346761E+04 0.53239E-03 -0.64903E-04 2446 0.169E-02 0.113E-01
RMM: 12 -0.162893329796E+04 0.16965E-03 -0.23414E-04 2361 0.104E-02 0.809E-02
RMM: 13 -0.162893323108E+04 0.66887E-04 -0.78617E-05 2202 0.589E-03 0.346E-02
RMM: 14 -0.162893321601E+04 0.15066E-04 -0.27139E-05 1609 0.332E-03 0.202E-02
RMM: 15 -0.162893321448E+04 0.15278E-05 -0.11844E-05 1384 0.215E-03
3152 T= 1516. E= -.14737028E+04 F= -.16289332E+04 E0= -.16289175E+04 EK= 0.56251E+02 SP= 0.99E+02 SK= 0.67E-01
Information: wavefunction orthogonal band 1207 0.8905
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162851314351E+04 0.42007E+00 -0.12548E+00 2420 0.788E-01 0.564E-01
RMM: 2 -0.162868837100E+04 -0.17523E+00 -0.37436E-01 2930 0.306E-01 0.227E+00
RMM: 3 -0.162859176270E+04 0.96608E-01 -0.50584E-02 2614 0.129E-01 0.137E+00
RMM: 4 -0.162861262646E+04 -0.20864E-01 -0.28158E-02 2601 0.902E-02 0.107E+00
RMM: 5 -0.162861040087E+04 0.22256E-02 -0.12316E-02 2508 0.603E-02 0.119E+00
RMM: 6 -0.162855590304E+04 0.54498E-01 -0.48797E-03 2500 0.389E-02 0.590E-01
RMM: 7 -0.162855144533E+04 0.44577E-02 -0.30590E-03 2526 0.325E-02 0.261E-01
RMM: 8 -0.162856450098E+04 -0.13056E-01 -0.41110E-03 2703 0.312E-02 0.541E-01
RMM: 9 -0.162855220554E+04 0.12295E-01 -0.27747E-03 2639 0.271E-02 0.241E-01
RMM: 10 -0.162855095175E+04 0.12538E-02 -0.11012E-03 2491 0.208E-02 0.172E-01
RMM: 11 -0.162855070405E+04 0.24770E-03 -0.50628E-04 2442 0.147E-02 0.113E-01
RMM: 12 -0.162855054594E+04 0.15811E-03 -0.16966E-04 2302 0.888E-03 0.444E-02
RMM: 13 -0.162855051891E+04 0.27029E-04 -0.49000E-05 1887 0.458E-03 0.224E-02
RMM: 14 -0.162855051904E+04 -0.13036E-06 -0.19687E-05 1495 0.260E-03
3153 T= 1494. E= -.14736981E+04 F= -.16285505E+04 E0= -.16285283E+04 EK= 0.55435E+02 SP= 0.99E+02 SK= 0.69E-01
Information: wavefunction orthogonal band 1206 0.8781
Information: wavefunction orthogonal band 1210 0.8847
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162849310589E+04 0.57413E-01 -0.11842E+00 2421 0.773E-01 0.572E-01
RMM: 2 -0.162890518585E+04 -0.41208E+00 -0.35321E-01 2888 0.302E-01 0.378E+00
RMM: 3 -0.162854577975E+04 0.35941E+00 -0.60049E-02 2552 0.141E-01 0.103E+00
RMM: 4 -0.162901137743E+04 -0.46560E+00 -0.50227E-02 2529 0.117E-01 0.367E+00
RMM: 5 -0.162856327068E+04 0.44811E+00 -0.24191E-02 2493 0.877E-02 0.803E-01
RMM: 6 -0.162853173362E+04 0.31537E-01 -0.90050E-03 2509 0.563E-02 0.417E-01
RMM: 7 -0.162852914391E+04 0.25897E-02 -0.39342E-03 2487 0.371E-02 0.338E-01
RMM: 8 -0.162852860037E+04 0.54354E-03 -0.19288E-03 2457 0.274E-02 0.274E-01
RMM: 9 -0.162853063309E+04 -0.20327E-02 -0.15107E-03 2550 0.209E-02 0.272E-01
RMM: 10 -0.162852819435E+04 0.24387E-02 -0.11222E-03 2568 0.172E-02 0.186E-01
RMM: 11 -0.162852707833E+04 0.11160E-02 -0.48274E-04 2474 0.137E-02 0.882E-02
RMM: 12 -0.162852697044E+04 0.10789E-03 -0.16108E-04 2305 0.843E-03 0.525E-02
RMM: 13 -0.162852692044E+04 0.49995E-04 -0.57853E-05 1969 0.465E-03 0.283E-02
RMM: 14 -0.162852691458E+04 0.58624E-05 -0.25953E-05 1595 0.300E-03
3154 T= 1482. E= -.14737067E+04 F= -.16285269E+04 E0= -.16285007E+04 EK= 0.54975E+02 SP= 0.10E+03 SK= 0.65E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162868358470E+04 -0.15666E+00 -0.12502E+00 2421 0.790E-01 0.587E-01
RMM: 2 -0.162889793825E+04 -0.21435E+00 -0.36275E-01 2913 0.305E-01 0.247E+00
RMM: 3 -0.162876768613E+04 0.13025E+00 -0.53191E-02 2593 0.131E-01 0.151E+00
RMM: 4 -0.162884530451E+04 -0.77618E-01 -0.42540E-02 2567 0.106E-01 0.188E+00
RMM: 5 -0.162884127531E+04 0.40292E-02 -0.19737E-02 2500 0.792E-02 0.167E+00
RMM: 6 -0.162873156620E+04 0.10971E+00 -0.85508E-03 2490 0.519E-02 0.576E-01
RMM: 7 -0.162872045804E+04 0.11108E-01 -0.47129E-03 2535 0.395E-02 0.266E-01
RMM: 8 -0.162872831863E+04 -0.78606E-02 -0.29600E-03 2519 0.298E-02 0.469E-01
RMM: 9 -0.162872120192E+04 0.71167E-02 -0.19144E-03 2528 0.241E-02 0.250E-01
RMM: 10 -0.162872021266E+04 0.98926E-03 -0.11718E-03 2516 0.198E-02 0.165E-01
RMM: 11 -0.162871973841E+04 0.47425E-03 -0.58167E-04 2483 0.143E-02 0.110E-01
RMM: 12 -0.162871936005E+04 0.37836E-03 -0.20719E-04 2340 0.927E-03 0.563E-02
RMM: 13 -0.162871928918E+04 0.70869E-04 -0.67048E-05 2101 0.529E-03 0.285E-02
RMM: 14 -0.162871928044E+04 0.87436E-05 -0.24624E-05 1573 0.297E-03
3155 T= 1476. E= -.14737143E+04 F= -.16287193E+04 E0= -.16286921E+04 EK= 0.54751E+02 SP= 0.10E+03 SK= 0.59E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162893549578E+04 -0.21621E+00 -0.12912E+00 2421 0.802E-01 0.605E-01
RMM: 2 -0.162897489209E+04 -0.39396E-01 -0.36154E-01 2938 0.306E-01 0.472E-01
RMM: 3 -0.162980963489E+04 -0.83474E+00 -0.79488E-02 2581 0.150E-01 0.499E+00
RMM: 4 -0.162911273429E+04 0.69690E+00 -0.41379E-02 2471 0.119E-01 0.188E+00
RMM: 5 -0.162908038073E+04 0.32354E-01 -0.21292E-02 2540 0.829E-02 0.211E+00
RMM: 6 -0.162897830984E+04 0.10207E+00 -0.12750E-02 2514 0.637E-02 0.604E-01
RMM: 7 -0.162897543624E+04 0.28736E-02 -0.52515E-03 2484 0.448E-02 0.383E-01
RMM: 8 -0.162897304385E+04 0.23924E-02 -0.19894E-03 2443 0.283E-02 0.253E-01
RMM: 9 -0.162897329784E+04 -0.25400E-03 -0.10486E-03 2458 0.207E-02 0.184E-01
RMM: 10 -0.162897810103E+04 -0.48032E-02 -0.17007E-03 2689 0.192E-02 0.293E-01
RMM: 11 -0.162897276391E+04 0.53371E-02 -0.11800E-03 2640 0.176E-02 0.125E-01
RMM: 12 -0.162897235726E+04 0.40665E-03 -0.29999E-04 2376 0.114E-02 0.764E-02
RMM: 13 -0.162897228949E+04 0.67776E-04 -0.96712E-05 2224 0.637E-03 0.341E-02
RMM: 14 -0.162897228044E+04 0.90425E-05 -0.36361E-05 1687 0.356E-03
3156 T= 1472. E= -.14737233E+04 F= -.16289723E+04 E0= -.16289461E+04 EK= 0.54610E+02 SP= 0.10E+03 SK= 0.52E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162914994876E+04 -0.17766E+00 -0.13411E+00 2422 0.807E-01 0.593E-01
RMM: 2 -0.162932505807E+04 -0.17511E+00 -0.38473E-01 2929 0.316E-01 0.244E+00
RMM: 3 -0.162925019824E+04 0.74860E-01 -0.56506E-02 2602 0.135E-01 0.157E+00
RMM: 4 -0.162932381818E+04 -0.73620E-01 -0.30248E-02 2614 0.927E-02 0.173E+00
RMM: 5 -0.162923846030E+04 0.85358E-01 -0.13190E-02 2504 0.635E-02 0.109E+00
RMM: 6 -0.162920041233E+04 0.38048E-01 -0.86541E-03 2543 0.489E-02 0.489E-01
RMM: 7 -0.162919105283E+04 0.93595E-02 -0.36897E-03 2485 0.356E-02 0.291E-01
RMM: 8 -0.162919424426E+04 -0.31914E-02 -0.23687E-03 2531 0.275E-02 0.386E-01
RMM: 9 -0.162919332032E+04 0.92394E-03 -0.17442E-03 2562 0.222E-02 0.328E-01
RMM: 10 -0.162919003801E+04 0.32823E-02 -0.10304E-03 2510 0.194E-02 0.145E-01
RMM: 11 -0.162918980316E+04 0.23485E-03 -0.39496E-04 2427 0.135E-02 0.933E-02
RMM: 12 -0.162918969343E+04 0.10974E-03 -0.14828E-04 2298 0.821E-03 0.525E-02
RMM: 13 -0.162918965682E+04 0.36605E-04 -0.46079E-05 1832 0.453E-03 0.191E-02
RMM: 14 -0.162918965493E+04 0.18950E-05 -0.17209E-05 1451 0.250E-03
3157 T= 1468. E= -.14737162E+04 F= -.16291897E+04 E0= -.16291642E+04 EK= 0.54474E+02 SP= 0.10E+03 SK= 0.45E-01
Information: wavefunction orthogonal band 1202 0.8929
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162930145694E+04 -0.11180E+00 -0.14392E+00 2421 0.816E-01 0.562E-01
RMM: 2 -0.162938850210E+04 -0.87045E-01 -0.44603E-01 2961 0.328E-01 0.131E+00
RMM: 3 -0.162948162497E+04 -0.93123E-01 -0.58931E-02 2565 0.138E-01 0.188E+00
RMM: 4 -0.162966647158E+04 -0.18485E+00 -0.44512E-02 2579 0.108E-01 0.370E+00
RMM: 5 -0.162952654151E+04 0.13993E+00 -0.26363E-02 2513 0.887E-02 0.203E+00
RMM: 6 -0.162935153654E+04 0.17500E+00 -0.11190E-02 2486 0.664E-02 0.404E-01
RMM: 7 -0.162935232567E+04 -0.78913E-03 -0.64638E-03 2551 0.442E-02 0.343E-01
RMM: 8 -0.162936106493E+04 -0.87393E-02 -0.40989E-03 2560 0.319E-02 0.491E-01
RMM: 9 -0.162934915310E+04 0.11912E-01 -0.21556E-03 2520 0.257E-02 0.196E-01
RMM: 10 -0.162934905863E+04 0.94466E-04 -0.12662E-03 2535 0.194E-02 0.153E-01
RMM: 11 -0.162934861039E+04 0.44824E-03 -0.67919E-04 2493 0.156E-02 0.129E-01
RMM: 12 -0.162934822410E+04 0.38628E-03 -0.27673E-04 2413 0.104E-02 0.803E-02
RMM: 13 -0.162934805696E+04 0.16714E-03 -0.88804E-05 2243 0.626E-03 0.327E-02
RMM: 14 -0.162934804238E+04 0.14584E-04 -0.30031E-05 1642 0.347E-03 0.220E-02
RMM: 15 -0.162934803928E+04 0.30959E-05 -0.12308E-05 1390 0.220E-03
3158 T= 1464. E= -.14737088E+04 F= -.16293480E+04 E0= -.16293216E+04 EK= 0.54310E+02 SP= 0.10E+03 SK= 0.38E-01
Information: wavefunction orthogonal band 1206 0.8913
Information: wavefunction orthogonal band 1208 0.8620
Information: wavefunction orthogonal band 1210 0.8755
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162943553517E+04 -0.87493E-01 -0.14379E+00 2423 0.819E-01 0.572E-01
RMM: 2 -0.162949148247E+04 -0.55947E-01 -0.44406E-01 2950 0.325E-01 0.663E-01
RMM: 3 -0.162997721866E+04 -0.48574E+00 -0.73564E-02 2630 0.146E-01 0.434E+00
RMM: 4 -0.162961945241E+04 0.35777E+00 -0.41781E-02 2512 0.113E-01 0.202E+00
RMM: 5 -0.162964065621E+04 -0.21204E-01 -0.23004E-02 2535 0.867E-02 0.202E+00
RMM: 6 -0.162949160970E+04 0.14905E+00 -0.97590E-03 2490 0.564E-02 0.723E-01
RMM: 7 -0.162948466326E+04 0.69464E-02 -0.74329E-03 2566 0.471E-02 0.316E-01
RMM: 8 -0.162948584088E+04 -0.11776E-02 -0.25424E-03 2501 0.297E-02 0.326E-01
RMM: 9 -0.162948604608E+04 -0.20521E-03 -0.16585E-03 2516 0.219E-02 0.277E-01
RMM: 10 -0.162948286154E+04 0.31845E-02 -0.11945E-03 2561 0.189E-02 0.183E-01
RMM: 11 -0.162948234216E+04 0.51938E-03 -0.81029E-04 2548 0.165E-02 0.155E-01
RMM: 12 -0.162948185250E+04 0.48966E-03 -0.36153E-04 2462 0.123E-02 0.736E-02
RMM: 13 -0.162948171645E+04 0.13606E-03 -0.10655E-04 2303 0.690E-03 0.351E-02
RMM: 14 -0.162948170221E+04 0.14236E-04 -0.37037E-05 1684 0.361E-03 0.240E-02
RMM: 15 -0.162948169552E+04 0.66920E-05 -0.14824E-05 1392 0.242E-03
3159 T= 1460. E= -.14736930E+04 F= -.16294817E+04 E0= -.16294538E+04 EK= 0.54162E+02 SP= 0.10E+03 SK= 0.30E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162968413640E+04 -0.20243E+00 -0.13837E+00 2424 0.815E-01 0.588E-01
RMM: 2 -0.162973039610E+04 -0.46260E-01 -0.40942E-01 2962 0.317E-01 0.593E-01
RMM: 3 -0.163024979596E+04 -0.51940E+00 -0.69438E-02 2564 0.146E-01 0.431E+00
RMM: 4 -0.163007404886E+04 0.17575E+00 -0.41045E-02 2537 0.112E-01 0.298E+00
RMM: 5 -0.162975297756E+04 0.32107E+00 -0.15140E-02 2504 0.778E-02 0.923E-01
RMM: 6 -0.162973637501E+04 0.16603E-01 -0.10288E-02 2552 0.548E-02 0.504E-01
RMM: 7 -0.162973231689E+04 0.40581E-02 -0.44247E-03 2485 0.399E-02 0.469E-01
RMM: 8 -0.162973422082E+04 -0.19039E-02 -0.31250E-03 2552 0.300E-02 0.451E-01
RMM: 9 -0.162972860956E+04 0.56113E-02 -0.19046E-03 2537 0.240E-02 0.254E-01
RMM: 10 -0.162972799343E+04 0.61614E-03 -0.12807E-03 2533 0.203E-02 0.201E-01
RMM: 11 -0.162972708322E+04 0.91021E-03 -0.68688E-04 2491 0.164E-02 0.114E-01
RMM: 12 -0.162972681915E+04 0.26407E-03 -0.24297E-04 2368 0.105E-02 0.726E-02
RMM: 13 -0.162972675947E+04 0.59679E-04 -0.76192E-05 2178 0.590E-03 0.328E-02
RMM: 14 -0.162972674483E+04 0.14638E-04 -0.27988E-05 1616 0.315E-03 0.202E-02
RMM: 15 -0.162972674324E+04 0.15992E-05 -0.10481E-05 1374 0.197E-03
3160 T= 1460. E= -.14736927E+04 F= -.16297267E+04 E0= -.16296997E+04 EK= 0.54146E+02 SP= 0.10E+03 SK= 0.23E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163006732946E+04 -0.34058E+00 -0.13404E+00 2421 0.799E-01 0.550E-01
RMM: 2 -0.163015294450E+04 -0.85615E-01 -0.41277E-01 2971 0.313E-01 0.123E+00
RMM: 3 -0.163023683520E+04 -0.83891E-01 -0.52267E-02 2663 0.128E-01 0.228E+00
RMM: 4 -0.163056413614E+04 -0.32730E+00 -0.39661E-02 2556 0.102E-01 0.332E+00
RMM: 5 -0.163014438602E+04 0.41975E+00 -0.21501E-02 2508 0.840E-02 0.111E+00
RMM: 6 -0.163011771910E+04 0.26667E-01 -0.98631E-03 2502 0.588E-02 0.567E-01
RMM: 7 -0.163011417071E+04 0.35484E-02 -0.39620E-03 2495 0.378E-02 0.361E-01
RMM: 8 -0.163012130009E+04 -0.71294E-02 -0.33716E-03 2581 0.291E-02 0.462E-01
RMM: 9 -0.163011155665E+04 0.97434E-02 -0.20193E-03 2566 0.238E-02 0.210E-01
RMM: 10 -0.163011175696E+04 -0.20031E-03 -0.13384E-03 2559 0.201E-02 0.205E-01
RMM: 11 -0.163011061428E+04 0.11427E-02 -0.73081E-04 2517 0.161E-02 0.121E-01
RMM: 12 -0.163011029863E+04 0.31565E-03 -0.26929E-04 2363 0.109E-02 0.599E-02
RMM: 13 -0.163011025343E+04 0.45202E-04 -0.77658E-05 2205 0.590E-03 0.365E-02
RMM: 14 -0.163011022577E+04 0.27660E-04 -0.30877E-05 1645 0.331E-03 0.201E-02
RMM: 15 -0.163011021996E+04 0.58110E-05 -0.11934E-05 1380 0.215E-03
3161 T= 1463. E= -.14737057E+04 F= -.16301102E+04 E0= -.16300868E+04 EK= 0.54291E+02 SP= 0.10E+03 SK= 0.17E-01
Information: wavefunction orthogonal band 1204 0.8785
Information: wavefunction orthogonal band 1209 0.8700
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163043358045E+04 -0.32335E+00 -0.12907E+00 2425 0.779E-01 0.534E-01
RMM: 2 -0.163049534700E+04 -0.61767E-01 -0.40753E-01 2981 0.307E-01 0.860E-01
RMM: 3 -0.163069145346E+04 -0.19611E+00 -0.51718E-02 2661 0.127E-01 0.296E+00
RMM: 4 -0.163072004767E+04 -0.28594E-01 -0.33303E-02 2520 0.994E-02 0.217E+00
RMM: 5 -0.163053797144E+04 0.18208E+00 -0.15440E-02 2494 0.728E-02 0.157E+00
RMM: 6 -0.163047817257E+04 0.59799E-01 -0.87469E-03 2502 0.549E-02 0.391E-01
RMM: 7 -0.163048325746E+04 -0.50849E-02 -0.44622E-03 2524 0.385E-02 0.435E-01
RMM: 8 -0.163048124233E+04 0.20151E-02 -0.26828E-03 2542 0.274E-02 0.362E-01
RMM: 9 -0.163047679575E+04 0.44466E-02 -0.13772E-03 2530 0.207E-02 0.179E-01
RMM: 10 -0.163047677174E+04 0.24011E-04 -0.98686E-04 2537 0.182E-02 0.182E-01
RMM: 11 -0.163047601171E+04 0.76003E-03 -0.49857E-04 2473 0.144E-02 0.804E-02
RMM: 12 -0.163047591773E+04 0.93982E-04 -0.16516E-04 2316 0.859E-03 0.537E-02
RMM: 13 -0.163047588429E+04 0.33440E-04 -0.65308E-05 2084 0.483E-03 0.310E-02
RMM: 14 -0.163047585575E+04 0.28539E-04 -0.24228E-05 1581 0.285E-03 0.179E-02
RMM: 15 -0.163047585351E+04 0.22387E-05 -0.90120E-06 1375 0.182E-03
3162 T= 1468. E= -.14737268E+04 F= -.16304759E+04 E0= -.16304570E+04 EK= 0.54442E+02 SP= 0.10E+03 SK= 0.12E-01
Information: wavefunction orthogonal band 1206 0.8946
Information: wavefunction orthogonal band 1208 0.8979
Information: wavefunction orthogonal band 1210 0.8940
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163053554166E+04 -0.59686E-01 -0.12073E+00 2421 0.763E-01 0.529E-01
RMM: 2 -0.163059241429E+04 -0.56873E-01 -0.35138E-01 2954 0.298E-01 0.999E-01
RMM: 3 -0.163076131824E+04 -0.16890E+00 -0.49630E-02 2661 0.124E-01 0.282E+00
RMM: 4 -0.163059939454E+04 0.16192E+00 -0.19186E-02 2500 0.853E-02 0.118E+00
RMM: 5 -0.163061508076E+04 -0.15686E-01 -0.95666E-03 2510 0.585E-02 0.110E+00
RMM: 6 -0.163058519186E+04 0.29889E-01 -0.51282E-03 2571 0.377E-02 0.477E-01
RMM: 7 -0.163057432741E+04 0.10864E-01 -0.28087E-03 2503 0.302E-02 0.305E-01
RMM: 8 -0.163057644697E+04 -0.21196E-02 -0.16463E-03 2513 0.238E-02 0.335E-01
RMM: 9 -0.163057498351E+04 0.14635E-02 -0.14402E-03 2587 0.197E-02 0.251E-01
RMM: 10 -0.163057341621E+04 0.15673E-02 -0.11469E-03 2594 0.184E-02 0.180E-01
RMM: 11 -0.163057248768E+04 0.92853E-03 -0.50876E-04 2485 0.141E-02 0.116E-01
RMM: 12 -0.163057220665E+04 0.28103E-03 -0.18285E-04 2324 0.898E-03 0.486E-02
RMM: 13 -0.163057216338E+04 0.43268E-04 -0.51402E-05 1936 0.471E-03 0.254E-02
RMM: 14 -0.163057215283E+04 0.10545E-04 -0.18833E-05 1476 0.254E-03 0.158E-02
RMM: 15 -0.163057214670E+04 0.61293E-05 -0.75527E-06 1372 0.159E-03
3163 T= 1466. E= -.14737334E+04 F= -.16305721E+04 E0= -.16305555E+04 EK= 0.54368E+02 SP= 0.10E+03 SK= 0.85E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163026582846E+04 0.30632E+00 -0.12633E+00 2420 0.782E-01 0.537E-01
RMM: 2 -0.163030424081E+04 -0.38412E-01 -0.36011E-01 2950 0.306E-01 0.443E-01
RMM: 3 -0.163079655143E+04 -0.49231E+00 -0.65223E-02 2577 0.139E-01 0.357E+00
RMM: 4 -0.163045665005E+04 0.33990E+00 -0.29314E-02 2457 0.102E-01 0.225E+00
RMM: 5 -0.163031196856E+04 0.14468E+00 -0.11405E-02 2603 0.634E-02 0.768E-01
RMM: 6 -0.163031599395E+04 -0.40254E-02 -0.73944E-03 2521 0.481E-02 0.585E-01
RMM: 7 -0.163030693916E+04 0.90548E-02 -0.37392E-03 2496 0.350E-02 0.359E-01
RMM: 8 -0.163031055691E+04 -0.36177E-02 -0.27558E-03 2568 0.278E-02 0.403E-01
RMM: 9 -0.163030556088E+04 0.49960E-02 -0.16279E-03 2545 0.213E-02 0.235E-01
RMM: 10 -0.163030463258E+04 0.92829E-03 -0.12464E-03 2567 0.198E-02 0.184E-01
RMM: 11 -0.163030375487E+04 0.87772E-03 -0.63181E-04 2483 0.156E-02 0.103E-01
RMM: 12 -0.163030351968E+04 0.23519E-03 -0.21472E-04 2322 0.975E-03 0.566E-02
RMM: 13 -0.163030346382E+04 0.55858E-04 -0.60627E-05 2051 0.501E-03 0.310E-02
RMM: 14 -0.163030344090E+04 0.22916E-04 -0.21677E-05 1536 0.280E-03 0.152E-02
RMM: 15 -0.163030343984E+04 0.10661E-05 -0.74354E-06 1357 0.164E-03
3164 T= 1455. E= -.14737186E+04 F= -.16303034E+04 E0= -.16302850E+04 EK= 0.53981E+02 SP= 0.10E+03 SK= 0.49E-02
Information: wavefunction orthogonal band 1203 0.8927
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162980185636E+04 0.50158E+00 -0.13048E+00 2421 0.803E-01 0.560E-01
RMM: 2 -0.162990467967E+04 -0.10282E+00 -0.36628E-01 2945 0.312E-01 0.150E+00
RMM: 3 -0.162992080191E+04 -0.16122E-01 -0.50487E-02 2705 0.125E-01 0.188E+00
RMM: 4 -0.163021118658E+04 -0.29038E+00 -0.43107E-02 2588 0.101E-01 0.263E+00
RMM: 5 -0.162993690168E+04 0.27428E+00 -0.26327E-02 2533 0.864E-02 0.174E+00
RMM: 6 -0.162984633250E+04 0.90569E-01 -0.13716E-02 2528 0.671E-02 0.550E-01
RMM: 7 -0.162984385717E+04 0.24753E-02 -0.58083E-03 2578 0.408E-02 0.317E-01
RMM: 8 -0.162985345078E+04 -0.95936E-02 -0.45537E-03 2582 0.332E-02 0.597E-01
RMM: 9 -0.162984027452E+04 0.13176E-01 -0.23581E-03 2518 0.282E-02 0.226E-01
RMM: 10 -0.162983993901E+04 0.33550E-03 -0.12319E-03 2496 0.218E-02 0.169E-01
RMM: 11 -0.162983963661E+04 0.30240E-03 -0.58401E-04 2443 0.160E-02 0.119E-01
RMM: 12 -0.162983942211E+04 0.21450E-03 -0.21945E-04 2336 0.102E-02 0.604E-02
RMM: 13 -0.162983935926E+04 0.62847E-04 -0.80736E-05 2231 0.572E-03 0.316E-02
RMM: 14 -0.162983934517E+04 0.14086E-04 -0.29179E-05 1625 0.324E-03 0.232E-02
RMM: 15 -0.162983933298E+04 0.12199E-04 -0.11458E-05 1384 0.206E-03 0.117E-02
RMM: 16 -0.162983933168E+04 0.12987E-05 -0.48876E-06 1339 0.138E-03
3165 T= 1441. E= -.14736893E+04 F= -.16298393E+04 E0= -.16298166E+04 EK= 0.53454E+02 SP= 0.10E+03 SK= 0.17E-02
Information: wavefunction orthogonal band 1208 0.8968
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162951112825E+04 0.32820E+00 -0.13338E+00 2421 0.808E-01 0.561E-01
RMM: 2 -0.162979468790E+04 -0.28356E+00 -0.38651E-01 2931 0.317E-01 0.298E+00
RMM: 3 -0.162957612329E+04 0.21856E+00 -0.55981E-02 2602 0.135E-01 0.119E+00
RMM: 4 -0.162999461894E+04 -0.41850E+00 -0.49957E-02 2623 0.107E-01 0.282E+00
RMM: 5 -0.162964925750E+04 0.34536E+00 -0.30687E-02 2538 0.917E-02 0.185E+00
RMM: 6 -0.162955239895E+04 0.96859E-01 -0.14155E-02 2509 0.699E-02 0.410E-01
RMM: 7 -0.162956065607E+04 -0.82571E-02 -0.68803E-03 2593 0.430E-02 0.495E-01
RMM: 8 -0.162955920051E+04 0.14556E-02 -0.45651E-03 2570 0.339E-02 0.496E-01
RMM: 9 -0.162955072090E+04 0.84796E-02 -0.23920E-03 2519 0.278E-02 0.197E-01
RMM: 10 -0.162955051114E+04 0.20976E-03 -0.12056E-03 2477 0.216E-02 0.183E-01
RMM: 11 -0.162954984404E+04 0.66710E-03 -0.52124E-04 2441 0.153E-02 0.107E-01
RMM: 12 -0.162954968537E+04 0.15867E-03 -0.18810E-04 2314 0.915E-03 0.596E-02
RMM: 13 -0.162954963594E+04 0.49437E-04 -0.71120E-05 2137 0.544E-03 0.291E-02
RMM: 14 -0.162954962446E+04 0.11473E-04 -0.28342E-05 1621 0.317E-03 0.167E-02
RMM: 15 -0.162954962677E+04 -0.23084E-05 -0.10933E-05 1379 0.193E-03
3166 T= 1433. E= -.14736689E+04 F= -.16295496E+04 E0= -.16295226E+04 EK= 0.53145E+02 SP= 0.10E+03 SK= 0.40E-04
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162966641825E+04 -0.11679E+00 -0.13537E+00 2422 0.798E-01 0.546E-01
RMM: 2 -0.162992436961E+04 -0.25795E+00 -0.41991E-01 2961 0.318E-01 0.285E+00
RMM: 3 -0.162973493326E+04 0.18944E+00 -0.56183E-02 2603 0.135E-01 0.119E+00
RMM: 4 -0.162993366576E+04 -0.19873E+00 -0.41543E-02 2624 0.101E-01 0.180E+00
RMM: 5 -0.162983430421E+04 0.99362E-01 -0.20393E-02 2507 0.749E-02 0.210E+00
RMM: 6 -0.162971071759E+04 0.12359E+00 -0.12730E-02 2529 0.637E-02 0.392E-01
RMM: 7 -0.162972152045E+04 -0.10803E-01 -0.63159E-03 2611 0.411E-02 0.491E-01
RMM: 8 -0.162971357222E+04 0.79482E-02 -0.33300E-03 2512 0.304E-02 0.411E-01
RMM: 9 -0.162970990301E+04 0.36692E-02 -0.18830E-03 2522 0.255E-02 0.213E-01
RMM: 10 -0.162970954715E+04 0.35586E-03 -0.10061E-03 2485 0.195E-02 0.175E-01
RMM: 11 -0.162970887191E+04 0.67523E-03 -0.42804E-04 2424 0.141E-02 0.843E-02
RMM: 12 -0.162970878057E+04 0.91339E-04 -0.15661E-04 2302 0.848E-03 0.502E-02
RMM: 13 -0.162970876328E+04 0.17291E-04 -0.61965E-05 2061 0.500E-03 0.320E-02
RMM: 14 -0.162970875373E+04 0.95490E-05 -0.23669E-05 1573 0.304E-03
3167 T= 1437. E= -.14736675E+04 F= -.16297088E+04 E0= -.16296791E+04 EK= 0.53325E+02 SP= 0.10E+03 SK= 0.88E-03
Information: wavefunction orthogonal band 1208 0.8666
Information: wavefunction orthogonal band 1210 0.8961
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163023388293E+04 -0.52512E+00 -0.13209E+00 2428 0.789E-01 0.561E-01
RMM: 2 -0.163033157248E+04 -0.97690E-01 -0.39926E-01 2962 0.310E-01 0.151E+00
RMM: 3 -0.163038007387E+04 -0.48501E-01 -0.51482E-02 2623 0.128E-01 0.211E+00
RMM: 4 -0.163059364880E+04 -0.21357E+00 -0.35510E-02 2517 0.102E-01 0.287E+00
RMM: 5 -0.163029248388E+04 0.30116E+00 -0.14261E-02 2481 0.721E-02 0.647E-01
RMM: 6 -0.163028394678E+04 0.85371E-02 -0.77802E-03 2542 0.495E-02 0.471E-01
RMM: 7 -0.163027821008E+04 0.57367E-02 -0.35677E-03 2494 0.334E-02 0.359E-01
RMM: 8 -0.163027659229E+04 0.16178E-02 -0.16949E-03 2448 0.260E-02 0.247E-01
RMM: 9 -0.163027998644E+04 -0.33942E-02 -0.16945E-03 2599 0.218E-02 0.348E-01
RMM: 10 -0.163027635975E+04 0.36267E-02 -0.13242E-03 2599 0.184E-02 0.194E-01
RMM: 11 -0.163027520720E+04 0.11526E-02 -0.53883E-04 2477 0.148E-02 0.927E-02
RMM: 12 -0.163027507894E+04 0.12826E-03 -0.17915E-04 2302 0.893E-03 0.653E-02
RMM: 13 -0.163027503843E+04 0.40502E-04 -0.60045E-05 2039 0.514E-03 0.329E-02
RMM: 14 -0.163027502273E+04 0.15707E-04 -0.21164E-05 1537 0.297E-03 0.158E-02
RMM: 15 -0.163027502278E+04 -0.56854E-07 -0.81930E-06 1372 0.177E-03
3168 T= 1454. E= -.14736957E+04 F= -.16302750E+04 E0= -.16302449E+04 EK= 0.53938E+02 SP= 0.10E+03 SK= 0.36E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163085010956E+04 -0.57509E+00 -0.13901E+00 2422 0.819E-01 0.594E-01
RMM: 2 -0.163089325726E+04 -0.43148E-01 -0.40623E-01 2974 0.319E-01 0.492E-01
RMM: 3 -0.163149898302E+04 -0.60573E+00 -0.80929E-02 2563 0.156E-01 0.477E+00
RMM: 4 -0.163110415487E+04 0.39483E+00 -0.41746E-02 2490 0.116E-01 0.202E+00
RMM: 5 -0.163107084541E+04 0.33309E-01 -0.22944E-02 2547 0.844E-02 0.248E+00
RMM: 6 -0.163090037339E+04 0.17047E+00 -0.14285E-02 2525 0.667E-02 0.594E-01
RMM: 7 -0.163089506295E+04 0.53104E-02 -0.59520E-03 2505 0.465E-02 0.392E-01
RMM: 8 -0.163090770608E+04 -0.12643E-01 -0.39343E-03 2545 0.323E-02 0.610E-01
RMM: 9 -0.163089264106E+04 0.15065E-01 -0.21541E-03 2521 0.264E-02 0.225E-01
RMM: 10 -0.163089249145E+04 0.14962E-03 -0.10699E-03 2473 0.206E-02 0.187E-01
RMM: 11 -0.163089232855E+04 0.16290E-03 -0.61761E-04 2466 0.166E-02 0.139E-01
RMM: 12 -0.163089217330E+04 0.15525E-03 -0.31858E-04 2407 0.116E-02 0.862E-02
RMM: 13 -0.163089206145E+04 0.11185E-03 -0.10353E-04 2288 0.685E-03 0.394E-02
RMM: 14 -0.163089202981E+04 0.31637E-04 -0.42167E-05 1724 0.377E-03 0.220E-02
RMM: 15 -0.163089202738E+04 0.24246E-05 -0.14124E-05 1399 0.235E-03
3169 T= 1473. E= -.14737266E+04 F= -.16308920E+04 E0= -.16308629E+04 EK= 0.54641E+02 SP= 0.10E+03 SK= 0.64E-02
Information: wavefunction orthogonal band 1202 0.8850
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163116348856E+04 -0.27146E+00 -0.15202E+00 2422 0.850E-01 0.642E-01
RMM: 2 -0.163121325854E+04 -0.49770E-01 -0.44752E-01 2975 0.333E-01 0.509E-01
RMM: 3 -0.163210236856E+04 -0.88911E+00 -0.91347E-02 2604 0.158E-01 0.517E+00
RMM: 4 -0.163150126686E+04 0.60110E+00 -0.51089E-02 2469 0.130E-01 0.307E+00
RMM: 5 -0.163131031051E+04 0.19096E+00 -0.26401E-02 2528 0.944E-02 0.177E+00
RMM: 6 -0.163122440710E+04 0.85903E-01 -0.14637E-02 2527 0.682E-02 0.691E-01
RMM: 7 -0.163121293562E+04 0.11471E-01 -0.66632E-03 2502 0.482E-02 0.377E-01
RMM: 8 -0.163121763344E+04 -0.46978E-02 -0.27894E-03 2482 0.313E-02 0.405E-01
RMM: 9 -0.163121319810E+04 0.44353E-02 -0.18462E-03 2542 0.226E-02 0.293E-01
RMM: 10 -0.163121087853E+04 0.23196E-02 -0.13573E-03 2541 0.210E-02 0.232E-01
RMM: 11 -0.163121025824E+04 0.62029E-03 -0.82335E-04 2505 0.183E-02 0.130E-01
RMM: 12 -0.163121002398E+04 0.23426E-03 -0.35893E-04 2416 0.128E-02 0.682E-02
RMM: 13 -0.163120997064E+04 0.53332E-04 -0.10980E-04 2319 0.658E-03 0.457E-02
RMM: 14 -0.163120990241E+04 0.68230E-04 -0.38925E-05 1708 0.378E-03 0.248E-02
RMM: 15 -0.163120989456E+04 0.78551E-05 -0.15512E-05 1422 0.245E-03
3170 T= 1485. E= -.14737296E+04 F= -.16312099E+04 E0= -.16311824E+04 EK= 0.55098E+02 SP= 0.10E+03 SK= 0.84E-02
Information: wavefunction orthogonal band 1200 0.8904
Information: wavefunction orthogonal band 1205 0.8786
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163110558102E+04 0.10432E+00 -0.15268E+00 2425 0.859E-01 0.616E-01
RMM: 2 -0.163119879722E+04 -0.93216E-01 -0.42251E-01 2932 0.335E-01 0.134E+00
RMM: 3 -0.163130564503E+04 -0.10685E+00 -0.62270E-02 2657 0.139E-01 0.249E+00
RMM: 4 -0.163186518549E+04 -0.55954E+00 -0.55684E-02 2517 0.123E-01 0.477E+00
RMM: 5 -0.163116724426E+04 0.69794E+00 -0.28049E-02 2497 0.993E-02 0.699E-01
RMM: 6 -0.163116559810E+04 0.16462E-02 -0.10872E-02 2536 0.632E-02 0.544E-01
RMM: 7 -0.163115319810E+04 0.12400E-01 -0.49015E-03 2474 0.401E-02 0.412E-01
RMM: 8 -0.163115607573E+04 -0.28776E-02 -0.29120E-03 2532 0.303E-02 0.402E-01
RMM: 9 -0.163115128719E+04 0.47885E-02 -0.13676E-03 2478 0.205E-02 0.250E-01
RMM: 10 -0.163115074419E+04 0.54300E-03 -0.13954E-03 2595 0.212E-02 0.218E-01
RMM: 11 -0.163115003633E+04 0.70786E-03 -0.76233E-04 2516 0.170E-02 0.125E-01
RMM: 12 -0.163114970280E+04 0.33353E-03 -0.28151E-04 2352 0.111E-02 0.666E-02
RMM: 13 -0.163114964970E+04 0.53093E-04 -0.86445E-05 2239 0.627E-03 0.347E-02
RMM: 14 -0.163114963407E+04 0.15634E-04 -0.32110E-05 1656 0.343E-03 0.232E-02
RMM: 15 -0.163114963060E+04 0.34730E-05 -0.12498E-05 1389 0.219E-03
3171 T= 1488. E= -.14737158E+04 F= -.16311496E+04 E0= -.16311240E+04 EK= 0.55209E+02 SP= 0.10E+03 SK= 0.97E-02
Information: wavefunction orthogonal band 1207 0.8940
Information: wavefunction orthogonal band 1210 0.8844
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163082071179E+04 0.32892E+00 -0.14949E+00 2421 0.859E-01 0.562E-01
RMM: 2 -0.163098869323E+04 -0.16798E+00 -0.40399E-01 2920 0.336E-01 0.205E+00
RMM: 3 -0.163092044557E+04 0.68248E-01 -0.60241E-02 2637 0.138E-01 0.160E+00
RMM: 4 -0.163148348844E+04 -0.56304E+00 -0.49724E-02 2535 0.115E-01 0.438E+00
RMM: 5 -0.163088739967E+04 0.59609E+00 -0.27389E-02 2495 0.960E-02 0.753E-01
RMM: 6 -0.163087322135E+04 0.14178E-01 -0.94528E-03 2508 0.612E-02 0.483E-01
RMM: 7 -0.163086586293E+04 0.73584E-02 -0.38191E-03 2462 0.373E-02 0.411E-01
RMM: 8 -0.163087305009E+04 -0.71872E-02 -0.38486E-03 2594 0.320E-02 0.518E-01
RMM: 9 -0.163086417504E+04 0.88750E-02 -0.20769E-03 2542 0.253E-02 0.225E-01
RMM: 10 -0.163086421779E+04 -0.42747E-04 -0.11305E-03 2499 0.200E-02 0.192E-01
RMM: 11 -0.163086333904E+04 0.87875E-03 -0.66052E-04 2495 0.152E-02 0.977E-02
RMM: 12 -0.163086301592E+04 0.32311E-03 -0.22169E-04 2364 0.964E-03 0.671E-02
RMM: 13 -0.163086291499E+04 0.10093E-03 -0.75960E-05 2179 0.565E-03 0.361E-02
RMM: 14 -0.163086290158E+04 0.13410E-04 -0.29236E-05 1631 0.335E-03 0.187E-02
RMM: 15 -0.163086289742E+04 0.41632E-05 -0.10250E-05 1377 0.204E-03
3172 T= 1485. E= -.14737053E+04 F= -.16308629E+04 E0= -.16308406E+04 EK= 0.55100E+02 SP= 0.10E+03 SK= 0.11E-01
Information: wavefunction orthogonal band 1204 0.8684
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163050764772E+04 0.35525E+00 -0.15254E+00 2422 0.864E-01 0.549E-01
RMM: 2 -0.163063803762E+04 -0.13039E+00 -0.41360E-01 2925 0.337E-01 0.168E+00
RMM: 3 -0.163062986766E+04 0.81700E-02 -0.60321E-02 2658 0.137E-01 0.182E+00
RMM: 4 -0.163103440734E+04 -0.40454E+00 -0.47082E-02 2532 0.113E-01 0.396E+00
RMM: 5 -0.163060968063E+04 0.42473E+00 -0.25748E-02 2512 0.908E-02 0.926E-01
RMM: 6 -0.163055957368E+04 0.50107E-01 -0.99863E-03 2505 0.604E-02 0.499E-01
RMM: 7 -0.163055552940E+04 0.40443E-02 -0.49405E-03 2508 0.404E-02 0.399E-01
RMM: 8 -0.163056261895E+04 -0.70895E-02 -0.40574E-03 2578 0.328E-02 0.577E-01
RMM: 9 -0.163055276986E+04 0.98491E-02 -0.22742E-03 2537 0.264E-02 0.257E-01
RMM: 10 -0.163055168229E+04 0.10876E-02 -0.11604E-03 2470 0.218E-02 0.166E-01
RMM: 11 -0.163055170323E+04 -0.20932E-04 -0.57178E-04 2453 0.158E-02 0.127E-01
RMM: 12 -0.163055141700E+04 0.28622E-03 -0.26569E-04 2382 0.104E-02 0.696E-02
RMM: 13 -0.163055129607E+04 0.12094E-03 -0.85575E-05 2252 0.606E-03 0.409E-02
RMM: 14 -0.163055126291E+04 0.33163E-04 -0.35507E-05 1666 0.354E-03 0.196E-02
RMM: 15 -0.163055126039E+04 0.25163E-05 -0.12302E-05 1382 0.217E-03
3173 T= 1482. E= -.14736968E+04 F= -.16305513E+04 E0= -.16305344E+04 EK= 0.54977E+02 SP= 0.10E+03 SK= 0.13E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163026056026E+04 0.29070E+00 -0.14981E+00 2420 0.853E-01 0.564E-01
RMM: 2 -0.163040658980E+04 -0.14603E+00 -0.44102E-01 2932 0.336E-01 0.189E+00
RMM: 3 -0.163036916772E+04 0.37422E-01 -0.59596E-02 2616 0.139E-01 0.162E+00
RMM: 4 -0.163101370420E+04 -0.64454E+00 -0.53035E-02 2574 0.113E-01 0.430E+00
RMM: 5 -0.163031658854E+04 0.69712E+00 -0.28347E-02 2509 0.964E-02 0.673E-01
RMM: 6 -0.163031960941E+04 -0.30209E-02 -0.11054E-02 2575 0.605E-02 0.629E-01
RMM: 7 -0.163030890278E+04 0.10707E-01 -0.41075E-03 2469 0.380E-02 0.398E-01
RMM: 8 -0.163030629512E+04 0.26077E-02 -0.18818E-03 2437 0.278E-02 0.214E-01
RMM: 9 -0.163030658217E+04 -0.28705E-03 -0.11645E-03 2489 0.215E-02 0.188E-01
RMM: 10 -0.163031148771E+04 -0.49055E-02 -0.15794E-03 2676 0.191E-02 0.311E-01
RMM: 11 -0.163030623806E+04 0.52496E-02 -0.10388E-03 2615 0.167E-02 0.130E-01
RMM: 12 -0.163030589524E+04 0.34282E-03 -0.27175E-04 2344 0.109E-02 0.753E-02
RMM: 13 -0.163030580998E+04 0.85258E-04 -0.87310E-05 2207 0.601E-03 0.379E-02
RMM: 14 -0.163030580077E+04 0.92126E-05 -0.38827E-05 1715 0.348E-03
3174 T= 1481. E= -.14736986E+04 F= -.16303058E+04 E0= -.16302956E+04 EK= 0.54927E+02 SP= 0.10E+03 SK= 0.16E-01
Information: wavefunction orthogonal band 1209 0.8730
Information: wavefunction orthogonal band 1210 0.8519
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163002760768E+04 0.27820E+00 -0.14295E+00 2421 0.837E-01 0.600E-01
RMM: 2 -0.163036723770E+04 -0.33963E+00 -0.42113E-01 2917 0.329E-01 0.323E+00
RMM: 3 -0.163009696739E+04 0.27027E+00 -0.64563E-02 2563 0.146E-01 0.122E+00
RMM: 4 -0.163056092227E+04 -0.46395E+00 -0.55744E-02 2596 0.115E-01 0.327E+00
RMM: 5 -0.163016674291E+04 0.39418E+00 -0.30967E-02 2524 0.936E-02 0.135E+00
RMM: 6 -0.163007169141E+04 0.95052E-01 -0.12595E-02 2499 0.659E-02 0.397E-01
RMM: 7 -0.163007429478E+04 -0.26034E-02 -0.60030E-03 2554 0.421E-02 0.424E-01
RMM: 8 -0.163007353642E+04 0.75836E-03 -0.30067E-03 2485 0.320E-02 0.368E-01
RMM: 9 -0.163007370119E+04 -0.16478E-03 -0.21018E-03 2532 0.248E-02 0.324E-01
RMM: 10 -0.163007000047E+04 0.37007E-02 -0.12669E-03 2516 0.207E-02 0.162E-01
RMM: 11 -0.163006963651E+04 0.36396E-03 -0.50445E-04 2436 0.148E-02 0.116E-01
RMM: 12 -0.163006943374E+04 0.20277E-03 -0.19831E-04 2316 0.946E-03 0.587E-02
RMM: 13 -0.163006939722E+04 0.36521E-04 -0.68005E-05 2086 0.534E-03 0.327E-02
RMM: 14 -0.163006938539E+04 0.11832E-04 -0.29823E-05 1626 0.325E-03 0.196E-02
RMM: 15 -0.163006938233E+04 0.30619E-05 -0.12135E-05 1383 0.214E-03
3175 T= 1480. E= -.14736966E+04 F= -.16300694E+04 E0= -.16300659E+04 EK= 0.54906E+02 SP= 0.10E+03 SK= 0.19E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162975374293E+04 0.31564E+00 -0.14257E+00 2422 0.832E-01 0.600E-01
RMM: 2 -0.163010159712E+04 -0.34785E+00 -0.42301E-01 2927 0.327E-01 0.323E+00
RMM: 3 -0.162981938096E+04 0.28222E+00 -0.63104E-02 2571 0.144E-01 0.115E+00
RMM: 4 -0.163002659516E+04 -0.20721E+00 -0.48862E-02 2629 0.110E-01 0.190E+00
RMM: 5 -0.162997273117E+04 0.53864E-01 -0.27955E-02 2526 0.852E-02 0.228E+00
RMM: 6 -0.162980004239E+04 0.17269E+00 -0.15901E-02 2520 0.717E-02 0.519E-01
RMM: 7 -0.162979781145E+04 0.22309E-02 -0.56582E-03 2513 0.452E-02 0.315E-01
RMM: 8 -0.162980410907E+04 -0.62976E-02 -0.34683E-03 2507 0.329E-02 0.443E-01
RMM: 9 -0.162980032896E+04 0.37801E-02 -0.26201E-03 2572 0.261E-02 0.282E-01
RMM: 10 -0.162979644151E+04 0.38874E-02 -0.13622E-03 2525 0.209E-02 0.185E-01
RMM: 11 -0.162979583167E+04 0.60984E-03 -0.58138E-04 2456 0.159E-02 0.107E-01
RMM: 12 -0.162979567460E+04 0.15707E-03 -0.20893E-04 2322 0.989E-03 0.566E-02
RMM: 13 -0.162979563616E+04 0.38437E-04 -0.67360E-05 2132 0.547E-03 0.283E-02
RMM: 14 -0.162979562710E+04 0.90680E-05 -0.28367E-05 1620 0.320E-03
3176 T= 1479. E= -.14736953E+04 F= -.16297956E+04 E0= -.16297967E+04 EK= 0.54866E+02 SP= 0.10E+03 SK= 0.22E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162944202015E+04 0.35362E+00 -0.14342E+00 2423 0.822E-01 0.592E-01
RMM: 2 -0.162960091812E+04 -0.15890E+00 -0.43719E-01 2950 0.325E-01 0.187E+00
RMM: 3 -0.162955618122E+04 0.44737E-01 -0.56395E-02 2600 0.135E-01 0.180E+00
RMM: 4 -0.162966154662E+04 -0.10537E+00 -0.45483E-02 2600 0.108E-01 0.173E+00
RMM: 5 -0.162970334232E+04 -0.41796E-01 -0.26481E-02 2524 0.845E-02 0.229E+00
RMM: 6 -0.162949147231E+04 0.21187E+00 -0.13846E-02 2519 0.660E-02 0.470E-01
RMM: 7 -0.162948980401E+04 0.16683E-02 -0.54299E-03 2529 0.432E-02 0.351E-01
RMM: 8 -0.162949837062E+04 -0.85666E-02 -0.36758E-03 2532 0.315E-02 0.548E-01
RMM: 9 -0.162948805628E+04 0.10314E-01 -0.21856E-03 2529 0.258E-02 0.241E-01
RMM: 10 -0.162948712942E+04 0.92686E-03 -0.11536E-03 2486 0.213E-02 0.150E-01
RMM: 11 -0.162948696689E+04 0.16253E-03 -0.56147E-04 2458 0.153E-02 0.114E-01
RMM: 12 -0.162948677925E+04 0.18764E-03 -0.23502E-04 2362 0.101E-02 0.678E-02
RMM: 13 -0.162948668261E+04 0.96634E-04 -0.79416E-05 2216 0.594E-03 0.335E-02
RMM: 14 -0.162948666974E+04 0.12875E-04 -0.32391E-05 1643 0.340E-03 0.216E-02
RMM: 15 -0.162948666402E+04 0.57141E-05 -0.12088E-05 1380 0.217E-03
3177 T= 1478. E= -.14736890E+04 F= -.16294867E+04 E0= -.16294891E+04 EK= 0.54814E+02 SP= 0.10E+03 SK= 0.25E-01
Information: wavefunction orthogonal band 1205 0.8931
Information: wavefunction orthogonal band 1207 0.8970
Information: wavefunction orthogonal band 1210 0.8640
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162911248705E+04 0.37418E+00 -0.13813E+00 2424 0.805E-01 0.561E-01
RMM: 2 -0.162918936120E+04 -0.76874E-01 -0.42160E-01 2969 0.319E-01 0.915E-01
RMM: 3 -0.162930498258E+04 -0.11562E+00 -0.55665E-02 2588 0.133E-01 0.195E+00
RMM: 4 -0.162940512381E+04 -0.10014E+00 -0.34959E-02 2497 0.105E-01 0.341E+00
RMM: 5 -0.162924788648E+04 0.15724E+00 -0.18508E-02 2490 0.793E-02 0.147E+00
RMM: 6 -0.162915880203E+04 0.89084E-01 -0.86871E-03 2486 0.574E-02 0.331E-01
RMM: 7 -0.162915793016E+04 0.87187E-03 -0.33645E-03 2477 0.360E-02 0.306E-01
RMM: 8 -0.162916385444E+04 -0.59243E-02 -0.27306E-03 2573 0.271E-02 0.396E-01
RMM: 9 -0.162915733174E+04 0.65227E-02 -0.16851E-03 2554 0.217E-02 0.206E-01
RMM: 10 -0.162915665484E+04 0.67689E-03 -0.91597E-04 2508 0.185E-02 0.167E-01
RMM: 11 -0.162915639282E+04 0.26203E-03 -0.45822E-04 2455 0.142E-02 0.854E-02
RMM: 12 -0.162915629008E+04 0.10274E-03 -0.17104E-04 2338 0.846E-03 0.562E-02
RMM: 13 -0.162915620851E+04 0.81569E-04 -0.57000E-05 2044 0.481E-03 0.253E-02
RMM: 14 -0.162915619654E+04 0.11971E-04 -0.20781E-05 1516 0.273E-03 0.182E-02
RMM: 15 -0.162915619131E+04 0.52272E-05 -0.86819E-06 1376 0.183E-03
3178 T= 1476. E= -.14736919E+04 F= -.16291562E+04 E0= -.16291566E+04 EK= 0.54751E+02 SP= 0.10E+03 SK= 0.30E-01
Information: wavefunction orthogonal band 1197 0.8941
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162870296841E+04 0.45323E+00 -0.13223E+00 2423 0.797E-01 0.562E-01
RMM: 2 -0.162877353223E+04 -0.70564E-01 -0.39468E-01 2952 0.313E-01 0.106E+00
RMM: 3 -0.162890531736E+04 -0.13179E+00 -0.56126E-02 2603 0.133E-01 0.237E+00
RMM: 4 -0.162933255112E+04 -0.42723E+00 -0.45028E-02 2558 0.109E-01 0.392E+00
RMM: 5 -0.162875154069E+04 0.58101E+00 -0.20384E-02 2486 0.846E-02 0.691E-01
RMM: 6 -0.162875196738E+04 -0.42669E-03 -0.97618E-03 2530 0.580E-02 0.504E-01
RMM: 7 -0.162875062655E+04 0.13408E-02 -0.47898E-03 2521 0.370E-02 0.394E-01
RMM: 8 -0.162874534098E+04 0.52856E-02 -0.20366E-03 2461 0.272E-02 0.230E-01
RMM: 9 -0.162874478376E+04 0.55722E-03 -0.11071E-03 2455 0.212E-02 0.177E-01
RMM: 10 -0.162874793192E+04 -0.31482E-02 -0.13529E-03 2650 0.182E-02 0.271E-01
RMM: 11 -0.162874504180E+04 0.28901E-02 -0.88056E-04 2600 0.150E-02 0.148E-01
RMM: 12 -0.162874414996E+04 0.89184E-03 -0.29380E-04 2362 0.108E-02 0.675E-02
RMM: 13 -0.162874409746E+04 0.52505E-04 -0.84330E-05 2197 0.603E-03 0.312E-02
RMM: 14 -0.162874408271E+04 0.14746E-04 -0.35311E-05 1651 0.328E-03 0.188E-02
RMM: 15 -0.162874407882E+04 0.38929E-05 -0.10479E-05 1378 0.201E-03
3179 T= 1473. E= -.14736914E+04 F= -.16287441E+04 E0= -.16287405E+04 EK= 0.54631E+02 SP= 0.10E+03 SK= 0.35E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162814198146E+04 0.60210E+00 -0.13616E+00 2424 0.809E-01 0.551E-01
RMM: 2 -0.162819195437E+04 -0.49973E-01 -0.40290E-01 2958 0.317E-01 0.547E-01
RMM: 3 -0.162867511700E+04 -0.48316E+00 -0.70275E-02 2631 0.142E-01 0.414E+00
RMM: 4 -0.162831610697E+04 0.35901E+00 -0.39840E-02 2498 0.112E-01 0.204E+00
RMM: 5 -0.162834340876E+04 -0.27302E-01 -0.23025E-02 2522 0.848E-02 0.177E+00
RMM: 6 -0.162819619012E+04 0.14722E+00 -0.11778E-02 2515 0.600E-02 0.595E-01
RMM: 7 -0.162818523389E+04 0.10956E-01 -0.54342E-03 2516 0.434E-02 0.294E-01
RMM: 8 -0.162818485661E+04 0.37729E-03 -0.19951E-03 2507 0.266E-02 0.215E-01
RMM: 9 -0.162818442716E+04 0.42945E-03 -0.10040E-03 2447 0.205E-02 0.163E-01
RMM: 10 -0.162818504818E+04 -0.62103E-03 -0.98275E-04 2576 0.181E-02 0.200E-01
RMM: 11 -0.162818646908E+04 -0.14209E-02 -0.88508E-04 2633 0.150E-02 0.227E-01
RMM: 12 -0.162818411355E+04 0.23555E-02 -0.41169E-04 2470 0.112E-02 0.100E-01
RMM: 13 -0.162818394683E+04 0.16672E-03 -0.13076E-04 2311 0.749E-03 0.306E-02
RMM: 14 -0.162818393504E+04 0.11785E-04 -0.39839E-05 1712 0.372E-03 0.221E-02
RMM: 15 -0.162818393034E+04 0.47001E-05 -0.16234E-05 1453 0.233E-03
3180 T= 1466. E= -.14736919E+04 F= -.16281839E+04 E0= -.16281752E+04 EK= 0.54386E+02 SP= 0.10E+03 SK= 0.41E-01
Information: wavefunction orthogonal band 1200 0.8992
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162742181376E+04 0.76212E+00 -0.14755E+00 2422 0.834E-01 0.594E-01
RMM: 2 -0.162746862421E+04 -0.46810E-01 -0.43630E-01 2965 0.329E-01 0.479E-01
RMM: 3 -0.162811405423E+04 -0.64543E+00 -0.81242E-02 2569 0.155E-01 0.391E+00
RMM: 4 -0.162759974002E+04 0.51431E+00 -0.35051E-02 2450 0.112E-01 0.237E+00
RMM: 5 -0.162748649996E+04 0.11324E+00 -0.14892E-02 2579 0.708E-02 0.847E-01
RMM: 6 -0.162747505324E+04 0.11447E-01 -0.66991E-03 2519 0.487E-02 0.411E-01
RMM: 7 -0.162747743022E+04 -0.23770E-02 -0.44133E-03 2532 0.344E-02 0.491E-01
RMM: 8 -0.162746854225E+04 0.88880E-02 -0.19869E-03 2472 0.272E-02 0.231E-01
RMM: 9 -0.162747161742E+04 -0.30752E-02 -0.16074E-03 2557 0.220E-02 0.338E-01
RMM: 10 -0.162746966580E+04 0.19516E-02 -0.15757E-03 2643 0.203E-02 0.248E-01
RMM: 11 -0.162746810034E+04 0.15655E-02 -0.84481E-04 2534 0.173E-02 0.134E-01
RMM: 12 -0.162746771763E+04 0.38271E-03 -0.28382E-04 2391 0.111E-02 0.661E-02
RMM: 13 -0.162746762308E+04 0.94552E-04 -0.82086E-05 2235 0.583E-03 0.270E-02
RMM: 14 -0.162746760925E+04 0.13826E-04 -0.27281E-05 1622 0.304E-03 0.174E-02
RMM: 15 -0.162746760643E+04 0.28239E-05 -0.98622E-06 1379 0.185E-03
3181 T= 1456. E= -.14736761E+04 F= -.16274676E+04 E0= -.16274533E+04 EK= 0.54029E+02 SP= 0.10E+03 SK= 0.51E-01
Information: wavefunction orthogonal band 1206 0.8577
Information: wavefunction orthogonal band 1207 0.8982
Information: wavefunction orthogonal band 1210 0.8538
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162671928986E+04 0.74832E+00 -0.14407E+00 2421 0.834E-01 0.596E-01
RMM: 2 -0.162676439822E+04 -0.45108E-01 -0.42318E-01 2961 0.324E-01 0.428E-01
RMM: 3 -0.162747128290E+04 -0.70688E+00 -0.85186E-02 2589 0.154E-01 0.395E+00
RMM: 4 -0.162688655024E+04 0.58473E+00 -0.37842E-02 2448 0.115E-01 0.218E+00
RMM: 5 -0.162679145413E+04 0.95096E-01 -0.15104E-02 2596 0.705E-02 0.101E+00
RMM: 6 -0.162677418323E+04 0.17271E-01 -0.91917E-03 2550 0.503E-02 0.578E-01
RMM: 7 -0.162676682279E+04 0.73604E-02 -0.44296E-03 2492 0.389E-02 0.383E-01
RMM: 8 -0.162676510955E+04 0.17132E-02 -0.16968E-03 2449 0.262E-02 0.224E-01
RMM: 9 -0.162676966818E+04 -0.45586E-02 -0.18199E-03 2578 0.212E-02 0.328E-01
RMM: 10 -0.162676412553E+04 0.55427E-02 -0.12764E-03 2575 0.198E-02 0.183E-01
RMM: 11 -0.162676372906E+04 0.39647E-03 -0.62370E-04 2488 0.161E-02 0.105E-01
RMM: 12 -0.162676363370E+04 0.95362E-04 -0.24514E-04 2371 0.102E-02 0.741E-02
RMM: 13 -0.162676350501E+04 0.12868E-03 -0.73054E-05 2171 0.560E-03 0.253E-02
RMM: 14 -0.162676349806E+04 0.69536E-05 -0.27684E-05 1622 0.290E-03
3182 T= 1448. E= -.14736580E+04 F= -.16267635E+04 E0= -.16267443E+04 EK= 0.53724E+02 SP= 0.99E+02 SK= 0.63E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162624937727E+04 0.51413E+00 -0.13483E+00 2422 0.810E-01 0.563E-01
RMM: 2 -0.162631306338E+04 -0.63686E-01 -0.39663E-01 2954 0.313E-01 0.975E-01
RMM: 3 -0.162650819681E+04 -0.19513E+00 -0.54277E-02 2624 0.131E-01 0.291E+00
RMM: 4 -0.162634568525E+04 0.16251E+00 -0.26354E-02 2507 0.939E-02 0.978E-01
RMM: 5 -0.162629509197E+04 0.50593E-01 -0.10298E-02 2480 0.612E-02 0.445E-01
RMM: 6 -0.162631288349E+04 -0.17792E-01 -0.51558E-03 2612 0.381E-02 0.747E-01
RMM: 7 -0.162629830059E+04 0.14583E-01 -0.27355E-03 2503 0.265E-02 0.512E-01
RMM: 8 -0.162629518073E+04 0.31199E-02 -0.27772E-03 2619 0.289E-02 0.385E-01
RMM: 9 -0.162629398848E+04 0.11923E-02 -0.19851E-03 2613 0.229E-02 0.323E-01
RMM: 10 -0.162629079039E+04 0.31981E-02 -0.13489E-03 2566 0.218E-02 0.140E-01
RMM: 11 -0.162629081009E+04 -0.19699E-04 -0.52990E-04 2460 0.148E-02 0.106E-01
RMM: 12 -0.162629052650E+04 0.28359E-03 -0.20245E-04 2355 0.921E-03 0.493E-02
RMM: 13 -0.162629044269E+04 0.83807E-04 -0.56263E-05 2048 0.479E-03 0.317E-02
RMM: 14 -0.162629041782E+04 0.24875E-04 -0.19182E-05 1441 0.279E-03 0.171E-02
RMM: 15 -0.162629041732E+04 0.49379E-06 -0.78330E-06 1373 0.175E-03
3183 T= 1447. E= -.14736485E+04 F= -.16262904E+04 E0= -.16262679E+04 EK= 0.53686E+02 SP= 0.99E+02 SK= 0.79E-01
Information: wavefunction orthogonal band 1206 0.8771
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162610964454E+04 0.18077E+00 -0.13318E+00 2422 0.804E-01 0.569E-01
RMM: 2 -0.162626904974E+04 -0.15941E+00 -0.38506E-01 2938 0.314E-01 0.213E+00
RMM: 3 -0.162621227304E+04 0.56777E-01 -0.54169E-02 2622 0.131E-01 0.166E+00
RMM: 4 -0.162632602810E+04 -0.11376E+00 -0.35671E-02 2637 0.924E-02 0.152E+00
RMM: 5 -0.162623812201E+04 0.87906E-01 -0.16750E-02 2494 0.682E-02 0.178E+00
RMM: 6 -0.162615296180E+04 0.85160E-01 -0.11438E-02 2545 0.591E-02 0.555E-01
RMM: 7 -0.162615053902E+04 0.24228E-02 -0.46965E-03 2537 0.389E-02 0.334E-01
RMM: 8 -0.162614972805E+04 0.81097E-03 -0.20978E-03 2457 0.289E-02 0.257E-01
RMM: 9 -0.162615108122E+04 -0.13532E-02 -0.16391E-03 2511 0.247E-02 0.242E-01
RMM: 10 -0.162615134053E+04 -0.25931E-03 -0.12385E-03 2551 0.179E-02 0.235E-01
RMM: 11 -0.162614859235E+04 0.27482E-02 -0.65025E-04 2511 0.153E-02 0.103E-01
RMM: 12 -0.162614837158E+04 0.22077E-03 -0.19675E-04 2324 0.916E-03 0.581E-02
RMM: 13 -0.162614830480E+04 0.66780E-04 -0.63631E-05 2076 0.522E-03 0.247E-02
RMM: 14 -0.162614830451E+04 0.28318E-06 -0.22341E-05 1557 0.290E-03
3184 T= 1456. E= -.14736508E+04 F= -.16261483E+04 E0= -.16261251E+04 EK= 0.54014E+02 SP= 0.98E+02 SK= 0.94E-01
Information: wavefunction orthogonal band 1207 0.8959
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162626794309E+04 -0.11964E+00 -0.13633E+00 2421 0.818E-01 0.580E-01
RMM: 2 -0.162638582288E+04 -0.11788E+00 -0.38454E-01 2927 0.317E-01 0.178E+00
RMM: 3 -0.162639278955E+04 -0.69667E-02 -0.54686E-02 2637 0.131E-01 0.190E+00
RMM: 4 -0.162633832753E+04 0.54462E-01 -0.20348E-02 2559 0.828E-02 0.853E-01
RMM: 5 -0.162632360068E+04 0.14727E-01 -0.91612E-03 2506 0.541E-02 0.617E-01
RMM: 6 -0.162633635066E+04 -0.12750E-01 -0.51495E-03 2538 0.366E-02 0.100E+00
RMM: 7 -0.162630949280E+04 0.26858E-01 -0.35108E-03 2520 0.337E-02 0.389E-01
RMM: 8 -0.162630802046E+04 0.14723E-02 -0.23072E-03 2527 0.291E-02 0.243E-01
RMM: 9 -0.162631019276E+04 -0.21723E-02 -0.15858E-03 2529 0.238E-02 0.262E-01
RMM: 10 -0.162630868795E+04 0.15048E-02 -0.11782E-03 2559 0.178E-02 0.220E-01
RMM: 11 -0.162630706174E+04 0.16262E-02 -0.59543E-04 2505 0.142E-02 0.115E-01
RMM: 12 -0.162630668575E+04 0.37598E-03 -0.18060E-04 2338 0.860E-03 0.419E-02
RMM: 13 -0.162630664253E+04 0.43220E-04 -0.52381E-05 1911 0.451E-03 0.297E-02
RMM: 14 -0.162630663105E+04 0.11480E-04 -0.19368E-05 1516 0.270E-03 0.218E-02
RMM: 15 -0.162630662846E+04 0.25958E-05 -0.86574E-06 1374 0.183E-03
3185 T= 1474. E= -.14736684E+04 F= -.16263066E+04 E0= -.16262854E+04 EK= 0.54672E+02 SP= 0.98E+02 SK= 0.11E+00
Information: wavefunction orthogonal band 1209 0.8889
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162664795292E+04 -0.34132E+00 -0.14005E+00 2421 0.834E-01 0.588E-01
RMM: 2 -0.162668607265E+04 -0.38120E-01 -0.39064E-01 2945 0.319E-01 0.371E-01
RMM: 3 -0.162743039562E+04 -0.74432E+00 -0.83385E-02 2568 0.153E-01 0.420E+00
RMM: 4 -0.162675642156E+04 0.67397E+00 -0.36649E-02 2449 0.114E-01 0.144E+00
RMM: 5 -0.162672678567E+04 0.29636E-01 -0.15073E-02 2639 0.682E-02 0.127E+00
RMM: 6 -0.162669743206E+04 0.29354E-01 -0.86836E-03 2500 0.494E-02 0.613E-01
RMM: 7 -0.162669040921E+04 0.70229E-02 -0.40521E-03 2480 0.390E-02 0.382E-01
RMM: 8 -0.162668974937E+04 0.65984E-03 -0.17526E-03 2466 0.260E-02 0.216E-01
RMM: 9 -0.162669441428E+04 -0.46649E-02 -0.20446E-03 2611 0.225E-02 0.330E-01
RMM: 10 -0.162669012271E+04 0.42916E-02 -0.16574E-03 2628 0.200E-02 0.208E-01
RMM: 11 -0.162668852368E+04 0.15990E-02 -0.98176E-04 2574 0.174E-02 0.135E-01
RMM: 12 -0.162668810152E+04 0.42216E-03 -0.32300E-04 2391 0.117E-02 0.746E-02
RMM: 13 -0.162668800146E+04 0.10006E-03 -0.84742E-05 2221 0.617E-03 0.335E-02
RMM: 14 -0.162668798825E+04 0.13212E-04 -0.27897E-05 1619 0.316E-03 0.196E-02
RMM: 15 -0.162668798576E+04 0.24848E-05 -0.99636E-06 1371 0.196E-03
3186 T= 1498. E= -.14736790E+04 F= -.16266880E+04 E0= -.16266711E+04 EK= 0.55591E+02 SP= 0.97E+02 SK= 0.11E+00
Information: wavefunction orthogonal band 1203 0.8927
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162717507735E+04 -0.48709E+00 -0.13597E+00 2420 0.822E-01 0.567E-01
RMM: 2 -0.162722122407E+04 -0.46147E-01 -0.38703E-01 2947 0.315E-01 0.618E-01
RMM: 3 -0.162765293176E+04 -0.43171E+00 -0.66575E-02 2582 0.142E-01 0.380E+00
RMM: 4 -0.162755573309E+04 0.97199E-01 -0.38527E-02 2504 0.110E-01 0.315E+00
RMM: 5 -0.162722839732E+04 0.32734E+00 -0.16260E-02 2480 0.778E-02 0.733E-01
RMM: 6 -0.162722741792E+04 0.97940E-03 -0.98412E-03 2585 0.538E-02 0.560E-01
RMM: 7 -0.162721901902E+04 0.83989E-02 -0.37135E-03 2470 0.349E-02 0.384E-01
RMM: 8 -0.162721588101E+04 0.31380E-02 -0.16005E-03 2442 0.255E-02 0.205E-01
RMM: 9 -0.162722169124E+04 -0.58102E-02 -0.17441E-03 2587 0.219E-02 0.361E-01
RMM: 10 -0.162721621390E+04 0.54773E-02 -0.13480E-03 2589 0.194E-02 0.204E-01
RMM: 11 -0.162721555876E+04 0.65514E-03 -0.75492E-04 2530 0.166E-02 0.118E-01
RMM: 12 -0.162721529207E+04 0.26669E-03 -0.25831E-04 2361 0.105E-02 0.677E-02
RMM: 13 -0.162721518330E+04 0.10877E-03 -0.71919E-05 2175 0.553E-03 0.294E-02
RMM: 14 -0.162721517375E+04 0.95544E-05 -0.25075E-05 1588 0.300E-03
3187 T= 1527. E= -.14737042E+04 F= -.16272152E+04 E0= -.16272043E+04 EK= 0.56652E+02 SP= 0.97E+02 SK= 0.11E+00
Information: wavefunction orthogonal band 1208 0.8352
Information: wavefunction orthogonal band 1209 0.8991
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162765713350E+04 -0.44195E+00 -0.13193E+00 2421 0.817E-01 0.574E-01
RMM: 2 -0.162769850894E+04 -0.41375E-01 -0.36595E-01 2935 0.309E-01 0.602E-01
RMM: 3 -0.162823864073E+04 -0.54013E+00 -0.70656E-02 2558 0.147E-01 0.429E+00
RMM: 4 -0.162790202678E+04 0.33661E+00 -0.36276E-02 2487 0.109E-01 0.270E+00
RMM: 5 -0.162772869836E+04 0.17333E+00 -0.15991E-02 2505 0.757E-02 0.100E+00
RMM: 6 -0.162770996233E+04 0.18736E-01 -0.87518E-03 2520 0.540E-02 0.566E-01
RMM: 7 -0.162769693349E+04 0.13029E-01 -0.38033E-03 2479 0.359E-02 0.412E-01
RMM: 8 -0.162769576538E+04 0.11681E-02 -0.15806E-03 2443 0.254E-02 0.213E-01
RMM: 9 -0.162769984929E+04 -0.40839E-02 -0.18204E-03 2619 0.219E-02 0.295E-01
RMM: 10 -0.162769644149E+04 0.34078E-02 -0.13300E-03 2615 0.179E-02 0.205E-01
RMM: 11 -0.162769555178E+04 0.88971E-03 -0.91049E-04 2595 0.168E-02 0.129E-01
RMM: 12 -0.162769496300E+04 0.58879E-03 -0.33714E-04 2441 0.113E-02 0.704E-02
RMM: 13 -0.162769487322E+04 0.89776E-04 -0.93735E-05 2260 0.638E-03 0.391E-02
RMM: 14 -0.162769485230E+04 0.20921E-04 -0.34899E-05 1686 0.347E-03 0.246E-02
RMM: 15 -0.162769484412E+04 0.81797E-05 -0.13162E-05 1400 0.220E-03
3188 T= 1554. E= -.14737223E+04 F= -.16276948E+04 E0= -.16276900E+04 EK= 0.57658E+02 SP= 0.96E+02 SK= 0.93E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162794097443E+04 -0.24612E+00 -0.14371E+00 2423 0.849E-01 0.617E-01
RMM: 2 -0.162799685665E+04 -0.55882E-01 -0.40091E-01 2920 0.322E-01 0.773E-01
RMM: 3 -0.162839186807E+04 -0.39501E+00 -0.68912E-02 2578 0.145E-01 0.364E+00
RMM: 4 -0.162845780263E+04 -0.65935E-01 -0.46828E-02 2520 0.117E-01 0.374E+00
RMM: 5 -0.162799496487E+04 0.46284E+00 -0.20226E-02 2482 0.869E-02 0.814E-01
RMM: 6 -0.162799238310E+04 0.25818E-02 -0.10563E-02 2538 0.595E-02 0.588E-01
RMM: 7 -0.162798611373E+04 0.62694E-02 -0.39166E-03 2466 0.368E-02 0.438E-01
RMM: 8 -0.162798281818E+04 0.32955E-02 -0.16722E-03 2452 0.258E-02 0.183E-01
RMM: 9 -0.162798432233E+04 -0.15042E-02 -0.13523E-03 2532 0.210E-02 0.222E-01
RMM: 10 -0.162798625483E+04 -0.19325E-02 -0.15606E-03 2675 0.194E-02 0.263E-01
RMM: 11 -0.162798362756E+04 0.26273E-02 -0.11609E-03 2644 0.167E-02 0.147E-01
RMM: 12 -0.162798244815E+04 0.11794E-02 -0.41942E-04 2472 0.120E-02 0.764E-02
RMM: 13 -0.162798229114E+04 0.15701E-03 -0.10349E-04 2266 0.677E-03 0.299E-02
RMM: 14 -0.162798228660E+04 0.45405E-05 -0.34926E-05 1671 0.347E-03
3189 T= 1575. E= -.14737209E+04 F= -.16279823E+04 E0= -.16279810E+04 EK= 0.58447E+02 SP= 0.96E+02 SK= 0.72E-01
Information: wavefunction orthogonal band 1210 0.8754
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162806532663E+04 -0.83035E-01 -0.14841E+00 2423 0.871E-01 0.625E-01
RMM: 2 -0.162810994329E+04 -0.44617E-01 -0.40525E-01 2934 0.325E-01 0.608E-01
RMM: 3 -0.162880101213E+04 -0.69107E+00 -0.86449E-02 2569 0.160E-01 0.491E+00
RMM: 4 -0.162828796561E+04 0.51305E+00 -0.41430E-02 2476 0.118E-01 0.219E+00
RMM: 5 -0.162816113589E+04 0.12683E+00 -0.18691E-02 2519 0.798E-02 0.139E+00
RMM: 6 -0.162812310226E+04 0.38034E-01 -0.11482E-02 2516 0.605E-02 0.552E-01
RMM: 7 -0.162811090191E+04 0.12200E-01 -0.41779E-03 2467 0.386E-02 0.413E-01
RMM: 8 -0.162810792474E+04 0.29772E-02 -0.15757E-03 2443 0.252E-02 0.210E-01
RMM: 9 -0.162810795674E+04 -0.32005E-04 -0.10930E-03 2468 0.210E-02 0.177E-01
RMM: 10 -0.162810830416E+04 -0.34742E-03 -0.10024E-03 2572 0.187E-02 0.169E-01
RMM: 11 -0.162810769579E+04 0.60838E-03 -0.51099E-04 2490 0.142E-02 0.786E-02
RMM: 12 -0.162810780315E+04 -0.10737E-03 -0.16834E-04 2364 0.771E-03 0.797E-02
RMM: 13 -0.162810758642E+04 0.21673E-03 -0.75541E-05 2141 0.468E-03 0.491E-02
RMM: 14 -0.162810752569E+04 0.60738E-04 -0.31339E-05 1656 0.344E-03 0.206E-02
RMM: 15 -0.162810752846E+04 -0.27741E-05 -0.14699E-05 1414 0.232E-03
3190 T= 1591. E= -.14737075E+04 F= -.16281075E+04 E0= -.16281066E+04 EK= 0.59020E+02 SP= 0.95E+02 SK= 0.50E-01
Information: wavefunction orthogonal band 1205 0.8952
Information: wavefunction orthogonal band 1208 0.8989
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162818470976E+04 -0.77184E-01 -0.14902E+00 2421 0.873E-01 0.629E-01
RMM: 2 -0.162825454986E+04 -0.69840E-01 -0.41371E-01 2919 0.326E-01 0.714E-01
RMM: 3 -0.162860590642E+04 -0.35136E+00 -0.75761E-02 2617 0.146E-01 0.306E+00
RMM: 4 -0.162846877078E+04 0.13714E+00 -0.49929E-02 2483 0.122E-01 0.281E+00
RMM: 5 -0.162852521788E+04 -0.56447E-01 -0.37170E-02 2541 0.101E-01 0.335E+00
RMM: 6 -0.162823506123E+04 0.29016E+00 -0.20275E-02 2516 0.837E-02 0.611E-01
RMM: 7 -0.162822979039E+04 0.52708E-02 -0.80870E-03 2525 0.525E-02 0.290E-01
RMM: 8 -0.162824408658E+04 -0.14296E-01 -0.44282E-03 2558 0.340E-02 0.518E-01
RMM: 9 -0.162822835616E+04 0.15730E-01 -0.21964E-03 2495 0.256E-02 0.190E-01
RMM: 10 -0.162822841688E+04 -0.60722E-04 -0.12522E-03 2492 0.215E-02 0.201E-01
RMM: 11 -0.162822806654E+04 0.35034E-03 -0.72903E-04 2492 0.171E-02 0.144E-01
RMM: 12 -0.162822772043E+04 0.34611E-03 -0.28835E-04 2377 0.113E-02 0.790E-02
RMM: 13 -0.162822766436E+04 0.56068E-04 -0.10381E-04 2260 0.673E-03 0.477E-02
RMM: 14 -0.162822764253E+04 0.21831E-04 -0.41570E-05 1729 0.380E-03 0.266E-02
RMM: 15 -0.162822763543E+04 0.71056E-05 -0.16417E-05 1441 0.256E-03
3191 T= 1604. E= -.14737049E+04 F= -.16282276E+04 E0= -.16282248E+04 EK= 0.59491E+02 SP= 0.95E+02 SK= 0.29E-01
Information: wavefunction orthogonal band 1206 0.8928
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162838992951E+04 -0.16229E+00 -0.14564E+00 2420 0.865E-01 0.615E-01
RMM: 2 -0.162848054021E+04 -0.90611E-01 -0.40182E-01 2931 0.322E-01 0.126E+00
RMM: 3 -0.162860540496E+04 -0.12486E+00 -0.65374E-02 2574 0.144E-01 0.223E+00
RMM: 4 -0.162896713010E+04 -0.36173E+00 -0.51889E-02 2567 0.117E-01 0.465E+00
RMM: 5 -0.162848150904E+04 0.48562E+00 -0.26559E-02 2492 0.927E-02 0.106E+00
RMM: 6 -0.162844566523E+04 0.35844E-01 -0.11669E-02 2530 0.633E-02 0.602E-01
RMM: 7 -0.162843385592E+04 0.11809E-01 -0.57624E-03 2501 0.434E-02 0.360E-01
RMM: 8 -0.162843712327E+04 -0.32673E-02 -0.26884E-03 2505 0.304E-02 0.368E-01
RMM: 9 -0.162843548296E+04 0.16403E-02 -0.19097E-03 2525 0.236E-02 0.293E-01
RMM: 10 -0.162843280463E+04 0.26783E-02 -0.13233E-03 2538 0.206E-02 0.181E-01
RMM: 11 -0.162843227648E+04 0.52815E-03 -0.72892E-04 2499 0.166E-02 0.157E-01
RMM: 12 -0.162843173898E+04 0.53750E-03 -0.31597E-04 2419 0.116E-02 0.674E-02
RMM: 13 -0.162843166925E+04 0.69725E-04 -0.88462E-05 2257 0.644E-03 0.356E-02
RMM: 14 -0.162843165478E+04 0.14475E-04 -0.34819E-05 1661 0.345E-03 0.251E-02
RMM: 15 -0.162843164827E+04 0.65102E-05 -0.13828E-05 1397 0.225E-03
3192 T= 1616. E= -.14736994E+04 F= -.16284316E+04 E0= -.16284260E+04 EK= 0.59951E+02 SP= 0.95E+02 SK= 0.12E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162875531775E+04 -0.32366E+00 -0.14883E+00 2420 0.867E-01 0.623E-01
RMM: 2 -0.162880443455E+04 -0.49117E-01 -0.41961E-01 2951 0.325E-01 0.522E-01
RMM: 3 -0.162947640824E+04 -0.67197E+00 -0.81334E-02 2595 0.153E-01 0.443E+00
RMM: 4 -0.162906247089E+04 0.41394E+00 -0.46574E-02 2465 0.124E-01 0.301E+00
RMM: 5 -0.162887105252E+04 0.19142E+00 -0.21539E-02 2514 0.864E-02 0.149E+00
RMM: 6 -0.162880393583E+04 0.67117E-01 -0.11422E-02 2534 0.602E-02 0.440E-01
RMM: 7 -0.162880209327E+04 0.18426E-02 -0.48529E-03 2499 0.414E-02 0.407E-01
RMM: 8 -0.162880626317E+04 -0.41699E-02 -0.29623E-03 2543 0.294E-02 0.389E-01
RMM: 9 -0.162880058797E+04 0.56752E-02 -0.17006E-03 2518 0.222E-02 0.260E-01
RMM: 10 -0.162879929956E+04 0.12884E-02 -0.11801E-03 2526 0.206E-02 0.191E-01
RMM: 11 -0.162879905625E+04 0.24331E-03 -0.68619E-04 2501 0.167E-02 0.152E-01
RMM: 12 -0.162879871529E+04 0.34096E-03 -0.31096E-04 2383 0.117E-02 0.755E-02
RMM: 13 -0.162879864595E+04 0.69341E-04 -0.95199E-05 2273 0.662E-03 0.353E-02
RMM: 14 -0.162879863923E+04 0.67214E-05 -0.32219E-05 1641 0.346E-03
3193 T= 1630. E= -.14737004E+04 F= -.16287986E+04 E0= -.16287901E+04 EK= 0.60454E+02 SP= 0.95E+02 SK= 0.17E-02
Information: wavefunction orthogonal band 1200 0.8816
Information: wavefunction orthogonal band 1207 0.8960
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162932373793E+04 -0.52509E+00 -0.14945E+00 2423 0.863E-01 0.621E-01
RMM: 2 -0.162950678918E+04 -0.18305E+00 -0.42905E-01 2937 0.328E-01 0.216E+00
RMM: 3 -0.162942595995E+04 0.80829E-01 -0.59568E-02 2585 0.139E-01 0.161E+00
RMM: 4 -0.163007009970E+04 -0.64414E+00 -0.64355E-02 2598 0.118E-01 0.403E+00
RMM: 5 -0.162943640922E+04 0.63369E+00 -0.37387E-02 2528 0.105E-01 0.171E+00
RMM: 6 -0.162936971542E+04 0.66694E-01 -0.15643E-02 2504 0.741E-02 0.420E-01
RMM: 7 -0.162936905006E+04 0.66536E-03 -0.61067E-03 2556 0.438E-02 0.373E-01
RMM: 8 -0.162936917376E+04 -0.12370E-03 -0.24728E-03 2470 0.297E-02 0.251E-01
RMM: 9 -0.162937424232E+04 -0.50686E-02 -0.22482E-03 2584 0.236E-02 0.331E-01
RMM: 10 -0.162936753373E+04 0.67086E-02 -0.14288E-03 2559 0.207E-02 0.202E-01
RMM: 11 -0.162936736348E+04 0.17025E-03 -0.71870E-04 2502 0.164E-02 0.128E-01
RMM: 12 -0.162936693370E+04 0.42977E-03 -0.24643E-04 2370 0.101E-02 0.514E-02
RMM: 13 -0.162936687458E+04 0.59126E-04 -0.78424E-05 2178 0.562E-03 0.352E-02
RMM: 14 -0.162936685261E+04 0.21973E-04 -0.28572E-05 1631 0.326E-03 0.219E-02
RMM: 15 -0.162936684763E+04 0.49786E-05 -0.12112E-05 1385 0.217E-03
3194 T= 1645. E= -.14737050E+04 F= -.16293668E+04 E0= -.16293566E+04 EK= 0.61026E+02 SP= 0.95E+02 SK= 0.12E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163001192252E+04 -0.64507E+00 -0.14663E+00 2422 0.846E-01 0.581E-01
RMM: 2 -0.163023319735E+04 -0.22127E+00 -0.44339E-01 2942 0.327E-01 0.239E+00
RMM: 3 -0.163009803958E+04 0.13516E+00 -0.60058E-02 2584 0.139E-01 0.144E+00
RMM: 4 -0.163055075579E+04 -0.45272E+00 -0.55535E-02 2622 0.111E-01 0.330E+00
RMM: 5 -0.163014850366E+04 0.40225E+00 -0.34950E-02 2537 0.982E-02 0.185E+00
RMM: 6 -0.163006000844E+04 0.88495E-01 -0.14285E-02 2498 0.717E-02 0.472E-01
RMM: 7 -0.163005857449E+04 0.14340E-02 -0.55629E-03 2557 0.419E-02 0.327E-01
RMM: 8 -0.163007209751E+04 -0.13523E-01 -0.46530E-03 2581 0.338E-02 0.530E-01
RMM: 9 -0.163005797770E+04 0.14120E-01 -0.26490E-03 2559 0.276E-02 0.221E-01
RMM: 10 -0.163005719854E+04 0.77917E-03 -0.12716E-03 2497 0.212E-02 0.170E-01
RMM: 11 -0.163005666837E+04 0.53017E-03 -0.56376E-04 2451 0.155E-02 0.994E-02
RMM: 12 -0.163005646429E+04 0.20408E-03 -0.21018E-04 2333 0.956E-03 0.621E-02
RMM: 13 -0.163005641297E+04 0.51322E-04 -0.66412E-05 2115 0.539E-03 0.303E-02
RMM: 14 -0.163005639500E+04 0.17965E-04 -0.29958E-05 1621 0.310E-03 0.225E-02
RMM: 15 -0.163005639343E+04 0.15735E-05 -0.11189E-05 1377 0.209E-03
3195 T= 1659. E= -.14737222E+04 F= -.16300564E+04 E0= -.16300466E+04 EK= 0.61561E+02 SP= 0.95E+02 SK= 0.14E-01
Information: wavefunction orthogonal band 1209 0.8733
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163054583158E+04 -0.48944E+00 -0.13991E+00 2421 0.836E-01 0.588E-01
RMM: 2 -0.163071036455E+04 -0.16453E+00 -0.41909E-01 2931 0.319E-01 0.224E+00
RMM: 3 -0.163064365666E+04 0.66708E-01 -0.58119E-02 2610 0.136E-01 0.163E+00
RMM: 4 -0.163066493188E+04 -0.21275E-01 -0.32923E-02 2564 0.994E-02 0.174E+00
RMM: 5 -0.163065095145E+04 0.13980E-01 -0.14885E-02 2492 0.710E-02 0.125E+00
RMM: 6 -0.163060235665E+04 0.48595E-01 -0.66136E-03 2544 0.437E-02 0.544E-01
RMM: 7 -0.163058971908E+04 0.12638E-01 -0.36340E-03 2491 0.354E-02 0.289E-01
RMM: 8 -0.163058959428E+04 0.12480E-03 -0.17630E-03 2455 0.260E-02 0.266E-01
RMM: 9 -0.163059169955E+04 -0.21053E-02 -0.13536E-03 2529 0.216E-02 0.240E-01
RMM: 10 -0.163059106900E+04 0.63056E-03 -0.15146E-03 2663 0.185E-02 0.242E-01
RMM: 11 -0.163058843240E+04 0.26366E-02 -0.73492E-04 2529 0.157E-02 0.109E-01
RMM: 12 -0.163058824036E+04 0.19203E-03 -0.21033E-04 2312 0.958E-03 0.508E-02
RMM: 13 -0.163058821213E+04 0.28234E-04 -0.62971E-05 2014 0.511E-03 0.293E-02
RMM: 14 -0.163058820613E+04 0.59978E-05 -0.24997E-05 1593 0.291E-03
3196 T= 1665. E= -.14737377E+04 F= -.16305882E+04 E0= -.16305809E+04 EK= 0.61778E+02 SP= 0.95E+02 SK= 0.44E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163058323688E+04 0.49752E-02 -0.14208E+00 2422 0.840E-01 0.607E-01
RMM: 2 -0.163069309194E+04 -0.10986E+00 -0.42326E-01 2948 0.321E-01 0.150E+00
RMM: 3 -0.163075507109E+04 -0.61979E-01 -0.60497E-02 2584 0.138E-01 0.225E+00
RMM: 4 -0.163146425710E+04 -0.70919E+00 -0.61942E-02 2575 0.122E-01 0.511E+00
RMM: 5 -0.163063671004E+04 0.82755E+00 -0.31789E-02 2509 0.102E-01 0.736E-01
RMM: 6 -0.163063827699E+04 -0.15669E-02 -0.11990E-02 2554 0.624E-02 0.555E-01
RMM: 7 -0.163062977335E+04 0.85036E-02 -0.45688E-03 2469 0.394E-02 0.409E-01
RMM: 8 -0.163062835547E+04 0.14179E-02 -0.21128E-03 2477 0.281E-02 0.268E-01
RMM: 9 -0.163063299794E+04 -0.46425E-02 -0.20435E-03 2582 0.228E-02 0.362E-01
RMM: 10 -0.163062713119E+04 0.58668E-02 -0.11123E-03 2527 0.186E-02 0.181E-01
RMM: 11 -0.163062678052E+04 0.35066E-03 -0.59781E-04 2487 0.157E-02 0.112E-01
RMM: 12 -0.163062666456E+04 0.11596E-03 -0.29564E-04 2422 0.108E-02 0.838E-02
RMM: 13 -0.163062649643E+04 0.16813E-03 -0.10180E-04 2289 0.656E-03 0.359E-02
RMM: 14 -0.163062647288E+04 0.23552E-04 -0.35878E-05 1682 0.353E-03 0.259E-02
RMM: 15 -0.163062646001E+04 0.12866E-04 -0.15323E-05 1413 0.233E-03 0.153E-02
RMM: 16 -0.163062645713E+04 0.28784E-05 -0.67440E-06 1365 0.159E-03
3197 T= 1654. E= -.14737459E+04 F= -.16306265E+04 E0= -.16306212E+04 EK= 0.61342E+02 SP= 0.95E+02 SK= 0.88E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162994998381E+04 0.67648E+00 -0.15478E+00 2422 0.862E-01 0.585E-01
RMM: 2 -0.163009451735E+04 -0.14453E+00 -0.46383E-01 2946 0.338E-01 0.183E+00
RMM: 3 -0.163008136540E+04 0.13152E-01 -0.61596E-02 2599 0.140E-01 0.193E+00
RMM: 4 -0.163046243219E+04 -0.38107E+00 -0.52190E-02 2596 0.110E-01 0.313E+00
RMM: 5 -0.163008757681E+04 0.37486E+00 -0.30718E-02 2532 0.934E-02 0.200E+00
RMM: 6 -0.163000201185E+04 0.85565E-01 -0.14871E-02 2516 0.717E-02 0.474E-01
RMM: 7 -0.163000109621E+04 0.91564E-03 -0.55573E-03 2549 0.419E-02 0.335E-01
RMM: 8 -0.163001203751E+04 -0.10941E-01 -0.44484E-03 2582 0.330E-02 0.523E-01
RMM: 9 -0.163000015081E+04 0.11887E-01 -0.27352E-03 2557 0.280E-02 0.275E-01
RMM: 10 -0.162999892912E+04 0.12217E-02 -0.15078E-03 2512 0.232E-02 0.196E-01
RMM: 11 -0.162999883182E+04 0.97296E-04 -0.76678E-04 2476 0.175E-02 0.157E-01
RMM: 12 -0.162999818453E+04 0.64729E-03 -0.31896E-04 2430 0.117E-02 0.711E-02
RMM: 13 -0.162999813878E+04 0.45753E-04 -0.10176E-04 2276 0.685E-03 0.465E-02
RMM: 14 -0.162999811563E+04 0.23150E-04 -0.40943E-05 1740 0.403E-03 0.255E-02
RMM: 15 -0.162999811395E+04 0.16808E-05 -0.20877E-05 1501 0.262E-03
3198 T= 1620. E= -.14737325E+04 F= -.16299981E+04 E0= -.16299916E+04 EK= 0.60114E+02 SP= 0.96E+02 SK= 0.14E+00
Information: wavefunction orthogonal band 1203 0.8862
Information: wavefunction orthogonal band 1206 0.8965
Information: wavefunction orthogonal band 1209 0.7973
Information: wavefunction orthogonal band 1210 0.8846
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162887133803E+04 0.11268E+01 -0.14374E+00 2420 0.856E-01 0.609E-01
RMM: 2 -0.162906482782E+04 -0.19349E+00 -0.38884E-01 2924 0.324E-01 0.241E+00
RMM: 3 -0.162896347086E+04 0.10136E+00 -0.58958E-02 2636 0.136E-01 0.166E+00
RMM: 4 -0.162915877362E+04 -0.19530E+00 -0.43400E-02 2563 0.107E-01 0.216E+00
RMM: 5 -0.162905216640E+04 0.10661E+00 -0.23566E-02 2518 0.813E-02 0.209E+00
RMM: 6 -0.162891334363E+04 0.13882E+00 -0.12043E-02 2509 0.635E-02 0.359E-01
RMM: 7 -0.162891318383E+04 0.15980E-03 -0.43452E-03 2484 0.417E-02 0.396E-01
RMM: 8 -0.162891246509E+04 0.71874E-03 -0.25662E-03 2510 0.304E-02 0.256E-01
RMM: 9 -0.162891493403E+04 -0.24689E-02 -0.20798E-03 2551 0.258E-02 0.330E-01
RMM: 10 -0.162891336779E+04 0.15662E-02 -0.13160E-03 2552 0.194E-02 0.219E-01
RMM: 11 -0.162891187559E+04 0.14922E-02 -0.69425E-04 2523 0.146E-02 0.120E-01
RMM: 12 -0.162891132312E+04 0.55247E-03 -0.21438E-04 2358 0.878E-03 0.524E-02
RMM: 13 -0.162891123812E+04 0.85003E-04 -0.69353E-05 2141 0.532E-03 0.314E-02
RMM: 14 -0.162891122395E+04 0.14171E-04 -0.27240E-05 1620 0.311E-03 0.200E-02
RMM: 15 -0.162891122359E+04 0.35204E-06 -0.10895E-05 1375 0.205E-03
3199 T= 1573. E= -.14736783E+04 F= -.16289112E+04 E0= -.16288988E+04 EK= 0.58367E+02 SP= 0.97E+02 SK= 0.18E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162794408397E+04 0.96714E+00 -0.13779E+00 2420 0.850E-01 0.574E-01
RMM: 2 -0.162798751505E+04 -0.43431E-01 -0.36344E-01 2936 0.313E-01 0.622E-01
RMM: 3 -0.162840360969E+04 -0.41609E+00 -0.66776E-02 2596 0.140E-01 0.358E+00
RMM: 4 -0.162829124206E+04 0.11237E+00 -0.37007E-02 2475 0.110E-01 0.348E+00
RMM: 5 -0.162799420620E+04 0.29704E+00 -0.15096E-02 2501 0.763E-02 0.696E-01
RMM: 6 -0.162799727072E+04 -0.30645E-02 -0.97186E-03 2577 0.534E-02 0.647E-01
RMM: 7 -0.162798470210E+04 0.12569E-01 -0.42615E-03 2488 0.382E-02 0.408E-01
RMM: 8 -0.162798824327E+04 -0.35412E-02 -0.35519E-03 2574 0.320E-02 0.412E-01
RMM: 9 -0.162798535059E+04 0.28927E-02 -0.23438E-03 2580 0.248E-02 0.342E-01
RMM: 10 -0.162798152116E+04 0.38294E-02 -0.14854E-03 2534 0.231E-02 0.212E-01
RMM: 11 -0.162798137788E+04 0.14328E-03 -0.85415E-04 2517 0.183E-02 0.128E-01
RMM: 12 -0.162798100713E+04 0.37075E-03 -0.35259E-04 2433 0.118E-02 0.807E-02
RMM: 13 -0.162798087691E+04 0.13023E-03 -0.10132E-04 2289 0.683E-03 0.377E-02
RMM: 14 -0.162798084782E+04 0.29088E-04 -0.32777E-05 1660 0.344E-03 0.209E-02
RMM: 15 -0.162798084374E+04 0.40784E-05 -0.11825E-05 1376 0.212E-03
3200 T= 1529. E= -.14736342E+04 F= -.16279808E+04 E0= -.16279605E+04 EK= 0.56717E+02 SP= 0.97E+02 SK= 0.21E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162772828685E+04 0.25256E+00 -0.12403E+00 2420 0.801E-01 0.538E-01
RMM: 2 -0.162787256409E+04 -0.14428E+00 -0.36073E-01 2936 0.301E-01 0.202E+00
RMM: 3 -0.162782011747E+04 0.52447E-01 -0.50103E-02 2640 0.126E-01 0.168E+00
RMM: 4 -0.162822497860E+04 -0.40486E+00 -0.45225E-02 2571 0.103E-01 0.318E+00
RMM: 5 -0.162782522119E+04 0.39976E+00 -0.25179E-02 2524 0.866E-02 0.131E+00
RMM: 6 -0.162776603415E+04 0.59187E-01 -0.10694E-02 2506 0.610E-02 0.395E-01
RMM: 7 -0.162776793087E+04 -0.18967E-02 -0.48718E-03 2573 0.384E-02 0.446E-01
RMM: 8 -0.162777575650E+04 -0.78256E-02 -0.40494E-03 2592 0.324E-02 0.504E-01
RMM: 9 -0.162776629233E+04 0.94642E-02 -0.24696E-03 2569 0.265E-02 0.311E-01
RMM: 10 -0.162776415732E+04 0.21350E-02 -0.14291E-03 2535 0.223E-02 0.159E-01
RMM: 11 -0.162776400246E+04 0.15485E-03 -0.62484E-04 2459 0.159E-02 0.108E-01
RMM: 12 -0.162776378729E+04 0.21517E-03 -0.26958E-04 2406 0.101E-02 0.745E-02
RMM: 13 -0.162776358604E+04 0.20125E-03 -0.73921E-05 2190 0.571E-03 0.272E-02
RMM: 14 -0.162776357057E+04 0.15464E-04 -0.25926E-05 1597 0.320E-03 0.170E-02
RMM: 15 -0.162776356896E+04 0.16151E-05 -0.10784E-05 1381 0.203E-03
3201 T= 1502. E= -.14736215E+04 F= -.16277636E+04 E0= -.16277367E+04 EK= 0.55738E+02 SP= 0.98E+02 SK= 0.21E+00
Information: wavefunction orthogonal band 1210 0.8969
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162839164907E+04 -0.62808E+00 -0.11654E+00 2420 0.763E-01 0.522E-01
RMM: 2 -0.162847443339E+04 -0.82784E-01 -0.35106E-01 2958 0.293E-01 0.130E+00
RMM: 3 -0.162851269644E+04 -0.38263E-01 -0.46134E-02 2628 0.121E-01 0.190E+00
RMM: 4 -0.162891020577E+04 -0.39751E+00 -0.41797E-02 2541 0.104E-01 0.398E+00
RMM: 5 -0.162846096318E+04 0.44924E+00 -0.22085E-02 2511 0.847E-02 0.805E-01
RMM: 6 -0.162843889195E+04 0.22071E-01 -0.94974E-03 2519 0.576E-02 0.550E-01
RMM: 7 -0.162842884877E+04 0.10043E-01 -0.42852E-03 2491 0.380E-02 0.359E-01
RMM: 8 -0.162843802427E+04 -0.91755E-02 -0.33364E-03 2551 0.312E-02 0.511E-01
RMM: 9 -0.162842802598E+04 0.99983E-02 -0.20465E-03 2552 0.240E-02 0.235E-01
RMM: 10 -0.162842691463E+04 0.11113E-02 -0.10140E-03 2488 0.199E-02 0.177E-01
RMM: 11 -0.162842675853E+04 0.15610E-03 -0.55672E-04 2459 0.152E-02 0.128E-01
RMM: 12 -0.162842656504E+04 0.19348E-03 -0.24639E-04 2346 0.104E-02 0.603E-02
RMM: 13 -0.162842647597E+04 0.89076E-04 -0.76724E-05 2193 0.549E-03 0.356E-02
RMM: 14 -0.162842644643E+04 0.29540E-04 -0.31043E-05 1643 0.321E-03 0.198E-02
RMM: 15 -0.162842643714E+04 0.92877E-05 -0.10076E-05 1376 0.197E-03
3202 T= 1499. E= -.14736431E+04 F= -.16284264E+04 E0= -.16283958E+04 EK= 0.55611E+02 SP= 0.99E+02 SK= 0.21E+00
Information: wavefunction orthogonal band 1208 0.8953
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162966506699E+04 -0.12386E+01 -0.12016E+00 2421 0.771E-01 0.547E-01
RMM: 2 -0.162981893710E+04 -0.15387E+00 -0.35086E-01 2936 0.298E-01 0.207E+00
RMM: 3 -0.162974667136E+04 0.72266E-01 -0.49751E-02 2635 0.126E-01 0.151E+00
RMM: 4 -0.163027897613E+04 -0.53230E+00 -0.48724E-02 2585 0.104E-01 0.362E+00
RMM: 5 -0.162976659094E+04 0.51239E+00 -0.31958E-02 2549 0.963E-02 0.137E+00
RMM: 6 -0.162970177349E+04 0.64817E-01 -0.11206E-02 2482 0.648E-02 0.382E-01
RMM: 7 -0.162970620853E+04 -0.44350E-02 -0.62199E-03 2607 0.396E-02 0.396E-01
RMM: 8 -0.162971319563E+04 -0.69871E-02 -0.44594E-03 2582 0.325E-02 0.502E-01
RMM: 9 -0.162970046507E+04 0.12731E-01 -0.23301E-03 2535 0.265E-02 0.193E-01
RMM: 10 -0.162970002063E+04 0.44444E-03 -0.10341E-03 2476 0.201E-02 0.140E-01
RMM: 11 -0.162969985103E+04 0.16960E-03 -0.45119E-04 2433 0.140E-02 0.992E-02
RMM: 12 -0.162969967244E+04 0.17859E-03 -0.18439E-04 2369 0.868E-03 0.502E-02
RMM: 13 -0.162969959053E+04 0.81911E-04 -0.61457E-05 2030 0.483E-03 0.370E-02
RMM: 14 -0.162969956853E+04 0.21995E-04 -0.26255E-05 1611 0.313E-03 0.181E-02
RMM: 15 -0.162969956525E+04 0.32816E-05 -0.10012E-05 1376 0.203E-03
3203 T= 1512. E= -.14736775E+04 F= -.16296996E+04 E0= -.16296678E+04 EK= 0.56080E+02 SP= 0.10E+03 SK= 0.22E+00
Information: wavefunction orthogonal band 1210 0.8841
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163111603021E+04 -0.14165E+01 -0.12448E+00 2421 0.790E-01 0.579E-01
RMM: 2 -0.163128904869E+04 -0.17302E+00 -0.35505E-01 2919 0.305E-01 0.235E+00
RMM: 3 -0.163119293161E+04 0.96117E-01 -0.51585E-02 2621 0.129E-01 0.143E+00
RMM: 4 -0.163177205299E+04 -0.57912E+00 -0.51184E-02 2562 0.108E-01 0.360E+00
RMM: 5 -0.163118388602E+04 0.58817E+00 -0.28978E-02 2533 0.927E-02 0.102E+00
RMM: 6 -0.163115507082E+04 0.28815E-01 -0.10138E-02 2528 0.588E-02 0.416E-01
RMM: 7 -0.163115479271E+04 0.27812E-03 -0.42142E-03 2522 0.373E-02 0.391E-01
RMM: 8 -0.163116363890E+04 -0.88462E-02 -0.40515E-03 2609 0.318E-02 0.479E-01
RMM: 9 -0.163115248096E+04 0.11158E-01 -0.22676E-03 2559 0.251E-02 0.221E-01
RMM: 10 -0.163115142775E+04 0.10532E-02 -0.10684E-03 2478 0.205E-02 0.144E-01
RMM: 11 -0.163115124993E+04 0.17782E-03 -0.43580E-04 2416 0.141E-02 0.908E-02
RMM: 12 -0.163115114075E+04 0.10918E-03 -0.16347E-04 2313 0.837E-03 0.543E-02
RMM: 13 -0.163115108783E+04 0.52922E-04 -0.58266E-05 1999 0.473E-03 0.234E-02
RMM: 14 -0.163115107828E+04 0.95484E-05 -0.24459E-05 1566 0.285E-03
3204 T= 1529. E= -.14737046E+04 F= -.16311511E+04 E0= -.16311200E+04 EK= 0.56716E+02 SP= 0.10E+03 SK= 0.23E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163237687254E+04 -0.12258E+01 -0.12824E+00 2420 0.798E-01 0.582E-01
RMM: 2 -0.163242797487E+04 -0.51102E-01 -0.37126E-01 2931 0.311E-01 0.753E-01
RMM: 3 -0.163276107129E+04 -0.33310E+00 -0.59367E-02 2595 0.135E-01 0.364E+00
RMM: 4 -0.163275818862E+04 0.28827E-02 -0.42893E-02 2519 0.110E-01 0.281E+00
RMM: 5 -0.163246170929E+04 0.29648E+00 -0.20579E-02 2507 0.828E-02 0.114E+00
RMM: 6 -0.163242263782E+04 0.39071E-01 -0.11031E-02 2534 0.577E-02 0.474E-01
RMM: 7 -0.163241740760E+04 0.52302E-02 -0.46764E-03 2507 0.393E-02 0.362E-01
RMM: 8 -0.163242245315E+04 -0.50456E-02 -0.29021E-03 2530 0.295E-02 0.412E-01
RMM: 9 -0.163241701557E+04 0.54376E-02 -0.16421E-03 2508 0.221E-02 0.291E-01
RMM: 10 -0.163241509632E+04 0.19193E-02 -0.11333E-03 2514 0.206E-02 0.163E-01
RMM: 11 -0.163241511450E+04 -0.18187E-04 -0.67541E-04 2502 0.164E-02 0.170E-01
RMM: 12 -0.163241468753E+04 0.42697E-03 -0.28201E-04 2375 0.114E-02 0.526E-02
RMM: 13 -0.163241465936E+04 0.28175E-04 -0.81589E-05 2234 0.583E-03 0.311E-02
RMM: 14 -0.163241464889E+04 0.10469E-04 -0.30104E-05 1620 0.320E-03 0.195E-02
RMM: 15 -0.163241464550E+04 0.33896E-05 -0.11108E-05 1379 0.200E-03
3205 T= 1540. E= -.14737290E+04 F= -.16324146E+04 E0= -.16323856E+04 EK= 0.57133E+02 SP= 0.10E+03 SK= 0.25E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163313586365E+04 -0.72121E+00 -0.13401E+00 2425 0.801E-01 0.571E-01
RMM: 2 -0.163319739631E+04 -0.61533E-01 -0.40239E-01 2947 0.318E-01 0.917E-01
RMM: 3 -0.163343551019E+04 -0.23811E+00 -0.59160E-02 2625 0.134E-01 0.323E+00
RMM: 4 -0.163332772933E+04 0.10778E+00 -0.37668E-02 2503 0.108E-01 0.209E+00
RMM: 5 -0.163325632573E+04 0.71404E-01 -0.16495E-02 2497 0.750E-02 0.127E+00
RMM: 6 -0.163318772800E+04 0.68598E-01 -0.87624E-03 2531 0.518E-02 0.530E-01
RMM: 7 -0.163317885977E+04 0.88682E-02 -0.37432E-03 2480 0.374E-02 0.275E-01
RMM: 8 -0.163318593715E+04 -0.70774E-02 -0.26639E-03 2540 0.273E-02 0.432E-01
RMM: 9 -0.163317956290E+04 0.63742E-02 -0.20191E-03 2570 0.234E-02 0.263E-01
RMM: 10 -0.163317826551E+04 0.12974E-02 -0.11564E-03 2531 0.200E-02 0.167E-01
RMM: 11 -0.163317817545E+04 0.90056E-04 -0.66913E-04 2502 0.158E-02 0.120E-01
RMM: 12 -0.163317768238E+04 0.49307E-03 -0.27276E-04 2400 0.103E-02 0.602E-02
RMM: 13 -0.163317757345E+04 0.10892E-03 -0.72016E-05 2179 0.570E-03 0.241E-02
RMM: 14 -0.163317756884E+04 0.46111E-05 -0.28673E-05 1610 0.292E-03
3206 T= 1537. E= -.14737383E+04 F= -.16331776E+04 E0= -.16331515E+04 EK= 0.57024E+02 SP= 0.10E+03 SK= 0.27E+00
Information: wavefunction orthogonal band 1206 0.8924
Information: wavefunction orthogonal band 1208 0.8943
Information: wavefunction orthogonal band 1209 0.8716
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163325818993E+04 -0.80616E-01 -0.13115E+00 2426 0.794E-01 0.572E-01
RMM: 2 -0.163332922879E+04 -0.71039E-01 -0.38679E-01 2940 0.312E-01 0.916E-01
RMM: 3 -0.163351068666E+04 -0.18146E+00 -0.55206E-02 2600 0.131E-01 0.276E+00
RMM: 4 -0.163368128582E+04 -0.17060E+00 -0.46315E-02 2555 0.111E-01 0.311E+00
RMM: 5 -0.163338872575E+04 0.29256E+00 -0.24810E-02 2506 0.886E-02 0.194E+00
RMM: 6 -0.163330009002E+04 0.88636E-01 -0.13201E-02 2511 0.678E-02 0.365E-01
RMM: 7 -0.163329962210E+04 0.46793E-03 -0.47751E-03 2533 0.406E-02 0.339E-01
RMM: 8 -0.163329831291E+04 0.13092E-02 -0.17788E-03 2431 0.267E-02 0.216E-01
RMM: 9 -0.163329908781E+04 -0.77491E-03 -0.10300E-03 2478 0.199E-02 0.181E-01
RMM: 10 -0.163330094188E+04 -0.18541E-02 -0.13209E-03 2648 0.173E-02 0.228E-01
RMM: 11 -0.163329785154E+04 0.30903E-02 -0.76838E-04 2562 0.155E-02 0.117E-01
RMM: 12 -0.163329764588E+04 0.20566E-03 -0.22303E-04 2316 0.990E-03 0.529E-02
RMM: 13 -0.163329762436E+04 0.21514E-04 -0.64922E-05 2031 0.521E-03 0.325E-02
RMM: 14 -0.163329761181E+04 0.12558E-04 -0.26459E-05 1610 0.306E-03 0.165E-02
RMM: 15 -0.163329761171E+04 0.10156E-06 -0.97293E-06 1377 0.193E-03
3207 T= 1516. E= -.14737375E+04 F= -.16332976E+04 E0= -.16332758E+04 EK= 0.56255E+02 SP= 0.10E+03 SK= 0.28E+00
Information: wavefunction orthogonal band 1199 0.8981
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163280062422E+04 0.49699E+00 -0.12947E+00 2420 0.793E-01 0.531E-01
RMM: 2 -0.163286972916E+04 -0.69105E-01 -0.38645E-01 2933 0.311E-01 0.888E-01
RMM: 3 -0.163298296942E+04 -0.11324E+00 -0.54823E-02 2602 0.131E-01 0.198E+00
RMM: 4 -0.163294597703E+04 0.36992E-01 -0.30590E-02 2532 0.952E-02 0.141E+00
RMM: 5 -0.163299040070E+04 -0.44424E-01 -0.17088E-02 2573 0.681E-02 0.268E+00
RMM: 6 -0.163284306941E+04 0.14733E+00 -0.10137E-02 2507 0.577E-02 0.374E-01
RMM: 7 -0.163284333383E+04 -0.26442E-03 -0.50589E-03 2560 0.402E-02 0.298E-01
RMM: 8 -0.163285085382E+04 -0.75200E-02 -0.33997E-03 2545 0.289E-02 0.477E-01
RMM: 9 -0.163284058627E+04 0.10268E-01 -0.17405E-03 2501 0.244E-02 0.183E-01
RMM: 10 -0.163284044822E+04 0.13805E-03 -0.96197E-04 2487 0.196E-02 0.153E-01
RMM: 11 -0.163284038638E+04 0.61835E-04 -0.48087E-04 2452 0.145E-02 0.122E-01
RMM: 12 -0.163284015227E+04 0.23411E-03 -0.20172E-04 2323 0.937E-03 0.611E-02
RMM: 13 -0.163284009676E+04 0.55514E-04 -0.58381E-05 2004 0.516E-03 0.266E-02
RMM: 14 -0.163284009140E+04 0.53541E-05 -0.20583E-05 1507 0.267E-03
3208 T= 1481. E= -.14737210E+04 F= -.16328401E+04 E0= -.16328244E+04 EK= 0.54925E+02 SP= 0.10E+03 SK= 0.28E+00
Information: wavefunction orthogonal band 1203 0.8963
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163201878133E+04 0.82132E+00 -0.12460E+00 2422 0.783E-01 0.525E-01
RMM: 2 -0.163207739655E+04 -0.58615E-01 -0.36575E-01 2946 0.304E-01 0.769E-01
RMM: 3 -0.163225596577E+04 -0.17857E+00 -0.53972E-02 2601 0.128E-01 0.242E+00
RMM: 4 -0.163224815388E+04 0.78119E-02 -0.34934E-02 2512 0.101E-01 0.208E+00
RMM: 5 -0.163218272788E+04 0.65426E-01 -0.20042E-02 2533 0.764E-02 0.246E+00
RMM: 6 -0.163205852434E+04 0.12420E+00 -0.12771E-02 2513 0.656E-02 0.401E-01
RMM: 7 -0.163205764256E+04 0.88178E-03 -0.50560E-03 2516 0.422E-02 0.281E-01
RMM: 8 -0.163205716806E+04 0.47450E-03 -0.16695E-03 2436 0.257E-02 0.222E-01
RMM: 9 -0.163206031973E+04 -0.31517E-02 -0.15875E-03 2567 0.207E-02 0.269E-01
RMM: 10 -0.163205672264E+04 0.35971E-02 -0.12802E-03 2579 0.188E-02 0.169E-01
RMM: 11 -0.163205611225E+04 0.61039E-03 -0.48039E-04 2459 0.138E-02 0.990E-02
RMM: 12 -0.163205586491E+04 0.24734E-03 -0.17211E-04 2313 0.878E-03 0.537E-02
RMM: 13 -0.163205581870E+04 0.46214E-04 -0.50172E-05 1888 0.469E-03 0.260E-02
RMM: 14 -0.163205581384E+04 0.48570E-05 -0.19675E-05 1502 0.269E-03
3209 T= 1437. E= -.14736980E+04 F= -.16320558E+04 E0= -.16320479E+04 EK= 0.53315E+02 SP= 0.10E+03 SK= 0.26E+00
Information: wavefunction orthogonal band 1202 0.8971
Information: wavefunction orthogonal band 1207 0.8957
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163122322744E+04 0.83259E+00 -0.11801E+00 2421 0.767E-01 0.514E-01
RMM: 2 -0.163126008418E+04 -0.36857E-01 -0.33244E-01 2937 0.293E-01 0.605E-01
RMM: 3 -0.163162293104E+04 -0.36285E+00 -0.55458E-02 2565 0.132E-01 0.376E+00
RMM: 4 -0.163127520811E+04 0.34772E+00 -0.24228E-02 2474 0.949E-02 0.819E-01
RMM: 5 -0.163133315604E+04 -0.57948E-01 -0.12771E-02 2576 0.641E-02 0.123E+00
RMM: 6 -0.163126337218E+04 0.69784E-01 -0.46911E-03 2475 0.386E-02 0.506E-01
RMM: 7 -0.163126030350E+04 0.30687E-02 -0.39330E-03 2554 0.333E-02 0.379E-01
RMM: 8 -0.163126296459E+04 -0.26611E-02 -0.23070E-03 2539 0.264E-02 0.349E-01
RMM: 9 -0.163125830525E+04 0.46593E-02 -0.13745E-03 2528 0.201E-02 0.179E-01
RMM: 10 -0.163125739790E+04 0.90735E-03 -0.81891E-04 2493 0.178E-02 0.143E-01
RMM: 11 -0.163125715112E+04 0.24678E-03 -0.37353E-04 2439 0.130E-02 0.877E-02
RMM: 12 -0.163125703064E+04 0.12049E-03 -0.13754E-04 2301 0.770E-03 0.466E-02
RMM: 13 -0.163125699008E+04 0.40555E-04 -0.43161E-05 1792 0.432E-03 0.201E-02
RMM: 14 -0.163125698683E+04 0.32510E-05 -0.14841E-05 1404 0.231E-03
3210 T= 1395. E= -.14736782E+04 F= -.16312570E+04 E0= -.16312562E+04 EK= 0.51767E+02 SP= 0.11E+03 SK= 0.21E+00
Information: wavefunction orthogonal band 1209 0.8679
Information: wavefunction orthogonal band 1210 0.8894
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163058814839E+04 0.66884E+00 -0.10934E+00 2420 0.745E-01 0.525E-01
RMM: 2 -0.163062970059E+04 -0.41552E-01 -0.30046E-01 2925 0.282E-01 0.626E-01
RMM: 3 -0.163087302523E+04 -0.24332E+00 -0.51531E-02 2555 0.126E-01 0.250E+00
RMM: 4 -0.163065707972E+04 0.21595E+00 -0.24208E-02 2476 0.912E-02 0.860E-01
RMM: 5 -0.163070853432E+04 -0.51455E-01 -0.12578E-02 2581 0.606E-02 0.177E+00
RMM: 6 -0.163062327679E+04 0.85258E-01 -0.54212E-03 2479 0.420E-02 0.530E-01
RMM: 7 -0.163062031671E+04 0.29601E-02 -0.33854E-03 2507 0.353E-02 0.268E-01
RMM: 8 -0.163062600481E+04 -0.56881E-02 -0.26616E-03 2570 0.262E-02 0.401E-01
RMM: 9 -0.163061987038E+04 0.61344E-02 -0.16440E-03 2553 0.219E-02 0.211E-01
RMM: 10 -0.163061903818E+04 0.83220E-03 -0.90272E-04 2489 0.191E-02 0.125E-01
RMM: 11 -0.163061905050E+04 -0.12322E-04 -0.41608E-04 2450 0.134E-02 0.916E-02
RMM: 12 -0.163061881402E+04 0.23648E-03 -0.16549E-04 2325 0.815E-03 0.492E-02
RMM: 13 -0.163061872729E+04 0.86725E-04 -0.42365E-05 1817 0.447E-03 0.200E-02
RMM: 14 -0.163061872510E+04 0.21906E-05 -0.13200E-05 1393 0.228E-03
3211 T= 1360. E= -.14736822E+04 F= -.16306187E+04 E0= -.16306210E+04 EK= 0.50464E+02 SP= 0.11E+03 SK= 0.16E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163007045171E+04 0.54828E+00 -0.10793E+00 2420 0.742E-01 0.534E-01
RMM: 2 -0.163014485311E+04 -0.74401E-01 -0.29243E-01 2920 0.281E-01 0.126E+00
RMM: 3 -0.163020097449E+04 -0.56121E-01 -0.45167E-02 2584 0.120E-01 0.197E+00
RMM: 4 -0.163037161676E+04 -0.17064E+00 -0.29470E-02 2551 0.916E-02 0.247E+00
RMM: 5 -0.163012247604E+04 0.24914E+00 -0.15398E-02 2500 0.698E-02 0.834E-01
RMM: 6 -0.163010721911E+04 0.15257E-01 -0.74015E-03 2530 0.489E-02 0.472E-01
RMM: 7 -0.163010164041E+04 0.55787E-02 -0.29323E-03 2469 0.326E-02 0.292E-01
RMM: 8 -0.163010495707E+04 -0.33167E-02 -0.20402E-03 2528 0.254E-02 0.306E-01
RMM: 9 -0.163010344424E+04 0.15128E-02 -0.18626E-03 2596 0.220E-02 0.255E-01
RMM: 10 -0.163010079008E+04 0.26542E-02 -0.10468E-03 2538 0.187E-02 0.136E-01
RMM: 11 -0.163010044639E+04 0.34369E-03 -0.37493E-04 2427 0.128E-02 0.935E-02
RMM: 12 -0.163010029560E+04 0.15078E-03 -0.13304E-04 2291 0.775E-03 0.439E-02
RMM: 13 -0.163010026502E+04 0.30584E-04 -0.39621E-05 1727 0.412E-03 0.230E-02
RMM: 14 -0.163010025843E+04 0.65915E-05 -0.15110E-05 1422 0.243E-03
3212 T= 1332. E= -.14736843E+04 F= -.16301003E+04 E0= -.16301012E+04 EK= 0.49412E+02 SP= 0.11E+03 SK= 0.96E-01
Information: wavefunction orthogonal band 1207 0.8993
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162963336603E+04 0.46690E+00 -0.11242E+00 2421 0.758E-01 0.548E-01
RMM: 2 -0.162967014086E+04 -0.36775E-01 -0.29440E-01 2913 0.285E-01 0.481E-01
RMM: 3 -0.163014572649E+04 -0.47559E+00 -0.64030E-02 2601 0.134E-01 0.388E+00
RMM: 4 -0.162977357344E+04 0.37215E+00 -0.34990E-02 2462 0.109E-01 0.163E+00
RMM: 5 -0.162980357962E+04 -0.30006E-01 -0.19399E-02 2517 0.774E-02 0.201E+00
RMM: 6 -0.162966650067E+04 0.13708E+00 -0.97763E-03 2495 0.567E-02 0.412E-01
RMM: 7 -0.162966796075E+04 -0.14601E-02 -0.48081E-03 2533 0.400E-02 0.358E-01
RMM: 8 -0.162967277170E+04 -0.48110E-02 -0.32599E-03 2530 0.294E-02 0.446E-01
RMM: 9 -0.162966419664E+04 0.85751E-02 -0.16453E-03 2492 0.239E-02 0.180E-01
RMM: 10 -0.162966407378E+04 0.12286E-03 -0.94687E-04 2488 0.194E-02 0.154E-01
RMM: 11 -0.162966388489E+04 0.18888E-03 -0.42297E-04 2438 0.140E-02 0.820E-02
RMM: 12 -0.162966382387E+04 0.61016E-04 -0.15368E-04 2307 0.801E-03 0.541E-02
RMM: 13 -0.162966375151E+04 0.72361E-04 -0.59236E-05 1999 0.477E-03 0.253E-02
RMM: 14 -0.162966374402E+04 0.74903E-05 -0.20758E-05 1511 0.272E-03
3213 T= 1310. E= -.14736790E+04 F= -.16296637E+04 E0= -.16296617E+04 EK= 0.48596E+02 SP= 0.11E+03 SK= 0.45E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162931049553E+04 0.35326E+00 -0.11869E+00 2422 0.772E-01 0.513E-01
RMM: 2 -0.162934272614E+04 -0.32231E-01 -0.31374E-01 2913 0.293E-01 0.455E-01
RMM: 3 -0.162985128280E+04 -0.50856E+00 -0.63569E-02 2553 0.139E-01 0.431E+00
RMM: 4 -0.162935491070E+04 0.49637E+00 -0.26623E-02 2451 0.100E-01 0.678E-01
RMM: 5 -0.162940802720E+04 -0.53117E-01 -0.12428E-02 2596 0.634E-02 0.127E+00
RMM: 6 -0.162934767344E+04 0.60354E-01 -0.54990E-03 2466 0.424E-02 0.373E-01
RMM: 7 -0.162935096361E+04 -0.32902E-02 -0.39236E-03 2575 0.322E-02 0.375E-01
RMM: 8 -0.162934460883E+04 0.63548E-02 -0.18845E-03 2497 0.241E-02 0.224E-01
RMM: 9 -0.162934704727E+04 -0.24384E-02 -0.15260E-03 2567 0.210E-02 0.308E-01
RMM: 10 -0.162934440964E+04 0.26376E-02 -0.11642E-03 2579 0.180E-02 0.190E-01
RMM: 11 -0.162934348115E+04 0.92849E-03 -0.49413E-04 2467 0.145E-02 0.898E-02
RMM: 12 -0.162934338570E+04 0.95451E-04 -0.17235E-04 2316 0.879E-03 0.480E-02
RMM: 13 -0.162934334149E+04 0.44206E-04 -0.50306E-05 1899 0.462E-03 0.261E-02
RMM: 14 -0.162934332930E+04 0.12197E-04 -0.19281E-05 1481 0.263E-03 0.159E-02
RMM: 15 -0.162934332683E+04 0.24705E-05 -0.71328E-06 1372 0.166E-03
3214 T= 1296. E= -.14736629E+04 F= -.16293433E+04 E0= -.16293395E+04 EK= 0.48063E+02 SP= 0.11E+03 SK= 0.10E-01
Information: wavefunction orthogonal band 1204 0.8964
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162927031947E+04 0.73010E-01 -0.12320E+00 2421 0.782E-01 0.533E-01
RMM: 2 -0.162935716532E+04 -0.86846E-01 -0.33610E-01 2917 0.301E-01 0.142E+00
RMM: 3 -0.162938467476E+04 -0.27509E-01 -0.49611E-02 2601 0.127E-01 0.174E+00
RMM: 4 -0.162948284332E+04 -0.98169E-01 -0.31543E-02 2503 0.994E-02 0.259E+00
RMM: 5 -0.162936172134E+04 0.12112E+00 -0.15755E-02 2502 0.716E-02 0.943E-01
RMM: 6 -0.162931013431E+04 0.51587E-01 -0.62797E-03 2499 0.475E-02 0.384E-01
RMM: 7 -0.162930781097E+04 0.23233E-02 -0.31312E-03 2483 0.338E-02 0.319E-01
RMM: 8 -0.162931372925E+04 -0.59183E-02 -0.32659E-03 2600 0.288E-02 0.383E-01
RMM: 9 -0.162930668525E+04 0.70440E-02 -0.20663E-03 2578 0.245E-02 0.203E-01
RMM: 10 -0.162930573794E+04 0.94731E-03 -0.11618E-03 2516 0.197E-02 0.148E-01
RMM: 11 -0.162930522226E+04 0.51568E-03 -0.41893E-04 2426 0.138E-02 0.761E-02
RMM: 12 -0.162930512713E+04 0.95129E-04 -0.13487E-04 2301 0.778E-03 0.397E-02
RMM: 13 -0.162930509802E+04 0.29110E-04 -0.41527E-05 1761 0.406E-03 0.220E-02
RMM: 14 -0.162930508752E+04 0.10492E-04 -0.15617E-05 1416 0.239E-03 0.140E-02
RMM: 15 -0.162930508532E+04 0.22094E-05 -0.71207E-06 1376 0.163E-03
3215 T= 1293. E= -.14736506E+04 F= -.16293051E+04 E0= -.16293006E+04 EK= 0.47971E+02 SP= 0.11E+03 SK= 0.13E-03
Information: wavefunction orthogonal band 1206 0.8650
Information: wavefunction orthogonal band 1207 0.8925
Information: wavefunction orthogonal band 1210 0.8941
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162967728907E+04 -0.37220E+00 -0.12077E+00 2421 0.784E-01 0.553E-01
RMM: 2 -0.162975606142E+04 -0.78772E-01 -0.32355E-01 2916 0.297E-01 0.128E+00
RMM: 3 -0.162981586594E+04 -0.59805E-01 -0.49312E-02 2607 0.125E-01 0.201E+00
RMM: 4 -0.162982925134E+04 -0.13385E-01 -0.24423E-02 2546 0.877E-02 0.157E+00
RMM: 5 -0.162975397680E+04 0.75275E-01 -0.11421E-02 2481 0.601E-02 0.102E+00
RMM: 6 -0.162971701146E+04 0.36965E-01 -0.72984E-03 2528 0.470E-02 0.439E-01
RMM: 7 -0.162971304624E+04 0.39652E-02 -0.29383E-03 2474 0.327E-02 0.327E-01
RMM: 8 -0.162971854055E+04 -0.54943E-02 -0.31715E-03 2611 0.284E-02 0.435E-01
RMM: 9 -0.162971172831E+04 0.68122E-02 -0.20234E-03 2576 0.243E-02 0.218E-01
RMM: 10 -0.162971076782E+04 0.96048E-03 -0.97235E-04 2484 0.199E-02 0.125E-01
RMM: 11 -0.162971062327E+04 0.14455E-03 -0.37880E-04 2421 0.132E-02 0.704E-02
RMM: 12 -0.162971055562E+04 0.67651E-04 -0.11523E-04 2294 0.748E-03 0.363E-02
RMM: 13 -0.162971053980E+04 0.15815E-04 -0.39323E-05 1721 0.377E-03 0.237E-02
RMM: 14 -0.162971053212E+04 0.76793E-05 -0.13557E-05 1395 0.230E-03
3216 T= 1307. E= -.14736514E+04 F= -.16297105E+04 E0= -.16297060E+04 EK= 0.48475E+02 SP= 0.11E+03 SK= 0.15E-01
Information: wavefunction orthogonal band 1209 0.8798
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163052180092E+04 -0.81126E+00 -0.11776E+00 2421 0.777E-01 0.573E-01
RMM: 2 -0.163056140091E+04 -0.39600E-01 -0.31553E-01 2923 0.291E-01 0.695E-01
RMM: 3 -0.163093904678E+04 -0.37765E+00 -0.60274E-02 2555 0.136E-01 0.368E+00
RMM: 4 -0.163065631541E+04 0.28273E+00 -0.29017E-02 2495 0.988E-02 0.135E+00
RMM: 5 -0.163058262416E+04 0.73691E-01 -0.10910E-02 2544 0.618E-02 0.908E-01
RMM: 6 -0.163055999031E+04 0.22634E-01 -0.67942E-03 2494 0.456E-02 0.390E-01
RMM: 7 -0.163055612286E+04 0.38675E-02 -0.29931E-03 2483 0.328E-02 0.295E-01
RMM: 8 -0.163055603582E+04 0.87041E-04 -0.13302E-03 2446 0.229E-02 0.226E-01
RMM: 9 -0.163055839769E+04 -0.23619E-02 -0.13011E-03 2580 0.186E-02 0.298E-01
RMM: 10 -0.163055557503E+04 0.28227E-02 -0.12809E-03 2631 0.188E-02 0.167E-01
RMM: 11 -0.163055482530E+04 0.74972E-03 -0.52712E-04 2486 0.143E-02 0.830E-02
RMM: 12 -0.163055464792E+04 0.17738E-03 -0.14814E-04 2307 0.820E-03 0.444E-02
RMM: 13 -0.163055461880E+04 0.29122E-04 -0.42201E-05 1754 0.416E-03 0.215E-02
RMM: 14 -0.163055461498E+04 0.38238E-05 -0.14566E-05 1404 0.240E-03
3217 T= 1336. E= -.14736748E+04 F= -.16305546E+04 E0= -.16305511E+04 EK= 0.49553E+02 SP= 0.11E+03 SK= 0.49E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163155550941E+04 -0.10009E+01 -0.12194E+00 2420 0.778E-01 0.560E-01
RMM: 2 -0.163159898802E+04 -0.43479E-01 -0.34605E-01 2936 0.297E-01 0.730E-01
RMM: 3 -0.163194569908E+04 -0.34671E+00 -0.61082E-02 2575 0.137E-01 0.365E+00
RMM: 4 -0.163163618907E+04 0.30951E+00 -0.27780E-02 2478 0.978E-02 0.114E+00
RMM: 5 -0.163160306704E+04 0.33122E-01 -0.10040E-02 2472 0.639E-02 0.670E-01
RMM: 6 -0.163162291544E+04 -0.19848E-01 -0.62467E-03 2619 0.376E-02 0.763E-01
RMM: 7 -0.163159473854E+04 0.28177E-01 -0.39926E-03 2539 0.345E-02 0.352E-01
RMM: 8 -0.163159465578E+04 0.82762E-04 -0.16162E-03 2473 0.246E-02 0.250E-01
RMM: 9 -0.163159465621E+04 -0.42764E-06 -0.13489E-03 2532 0.194E-02 0.243E-01
RMM: 10 -0.163159216039E+04 0.24958E-02 -0.94217E-04 2520 0.187E-02 0.142E-01
RMM: 11 -0.163159194855E+04 0.21184E-03 -0.38473E-04 2431 0.134E-02 0.734E-02
RMM: 12 -0.163159186983E+04 0.78713E-04 -0.12492E-04 2303 0.746E-03 0.417E-02
RMM: 13 -0.163159183935E+04 0.30487E-04 -0.38292E-05 1729 0.391E-03 0.237E-02
RMM: 14 -0.163159183137E+04 0.79751E-05 -0.14878E-05 1410 0.240E-03
3218 T= 1374. E= -.14737061E+04 F= -.16315918E+04 E0= -.16315902E+04 EK= 0.50958E+02 SP= 0.11E+03 SK= 0.91E-01
Information: wavefunction orthogonal band 1208 0.8831
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163240177319E+04 -0.80993E+00 -0.12571E+00 2420 0.783E-01 0.557E-01
RMM: 2 -0.163245984518E+04 -0.58072E-01 -0.36821E-01 2934 0.305E-01 0.965E-01
RMM: 3 -0.163264461491E+04 -0.18477E+00 -0.55152E-02 2575 0.133E-01 0.271E+00
RMM: 4 -0.163247139341E+04 0.17322E+00 -0.21989E-02 2524 0.867E-02 0.101E+00
RMM: 5 -0.163248791764E+04 -0.16524E-01 -0.96009E-03 2501 0.573E-02 0.108E+00
RMM: 6 -0.163244958904E+04 0.38329E-01 -0.52919E-03 2534 0.390E-02 0.439E-01
RMM: 7 -0.163244242002E+04 0.71690E-02 -0.32981E-03 2508 0.330E-02 0.317E-01
RMM: 8 -0.163244824849E+04 -0.58285E-02 -0.26986E-03 2580 0.266E-02 0.378E-01
RMM: 9 -0.163244124809E+04 0.70004E-02 -0.16633E-03 2562 0.218E-02 0.204E-01
RMM: 10 -0.163244032481E+04 0.92328E-03 -0.86920E-04 2483 0.189E-02 0.112E-01
RMM: 11 -0.163244019371E+04 0.13110E-03 -0.34301E-04 2417 0.128E-02 0.609E-02
RMM: 12 -0.163244016552E+04 0.28199E-04 -0.10698E-04 2290 0.715E-03 0.456E-02
RMM: 13 -0.163244013837E+04 0.27148E-04 -0.38015E-05 1701 0.376E-03 0.254E-02
RMM: 14 -0.163244013248E+04 0.58827E-05 -0.12438E-05 1382 0.227E-03
3219 T= 1410. E= -.14737365E+04 F= -.16324401E+04 E0= -.16324413E+04 EK= 0.52293E+02 SP= 0.11E+03 SK= 0.13E+00
Information: wavefunction orthogonal band 1203 0.8974
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163268789744E+04 -0.24776E+00 -0.12930E+00 2422 0.790E-01 0.544E-01
RMM: 2 -0.163272490439E+04 -0.37007E-01 -0.37000E-01 2936 0.309E-01 0.367E-01
RMM: 3 -0.163328567521E+04 -0.56077E+00 -0.72506E-02 2539 0.148E-01 0.368E+00
RMM: 4 -0.163273890601E+04 0.54677E+00 -0.30410E-02 2449 0.105E-01 0.638E-01
RMM: 5 -0.163273715106E+04 0.17550E-02 -0.11780E-02 2582 0.634E-02 0.759E-01
RMM: 6 -0.163277237451E+04 -0.35223E-01 -0.64259E-03 2579 0.391E-02 0.105E+00
RMM: 7 -0.163272997417E+04 0.42400E-01 -0.38698E-03 2514 0.340E-02 0.341E-01
RMM: 8 -0.163273195287E+04 -0.19787E-02 -0.24120E-03 2542 0.267E-02 0.339E-01
RMM: 9 -0.163272837804E+04 0.35748E-02 -0.14657E-03 2524 0.204E-02 0.251E-01
RMM: 10 -0.163272731837E+04 0.10597E-02 -0.95120E-04 2519 0.186E-02 0.163E-01
RMM: 11 -0.163272686700E+04 0.45137E-03 -0.46329E-04 2455 0.144E-02 0.818E-02
RMM: 12 -0.163272678620E+04 0.80799E-04 -0.15621E-04 2312 0.866E-03 0.407E-02
RMM: 13 -0.163272677484E+04 0.11361E-04 -0.44507E-05 1799 0.432E-03 0.292E-02
RMM: 14 -0.163272676556E+04 0.92748E-05 -0.17781E-05 1460 0.263E-03
3220 T= 1433. E= -.14737511E+04 F= -.16327268E+04 E0= -.16327310E+04 EK= 0.53172E+02 SP= 0.11E+03 SK= 0.16E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163224526047E+04 0.48151E+00 -0.13889E+00 2420 0.808E-01 0.525E-01
RMM: 2 -0.163229656028E+04 -0.51300E-01 -0.40175E-01 2942 0.323E-01 0.687E-01
RMM: 3 -0.163254390556E+04 -0.24735E+00 -0.59975E-02 2599 0.137E-01 0.302E+00
RMM: 4 -0.163234052968E+04 0.20338E+00 -0.29762E-02 2492 0.997E-02 0.135E+00
RMM: 5 -0.163235426297E+04 -0.13733E-01 -0.13114E-02 2488 0.676E-02 0.116E+00
RMM: 6 -0.163229494064E+04 0.59322E-01 -0.62022E-03 2545 0.424E-02 0.426E-01
RMM: 7 -0.163228998153E+04 0.49591E-02 -0.35057E-03 2506 0.339E-02 0.296E-01
RMM: 8 -0.163229605407E+04 -0.60725E-02 -0.26881E-03 2562 0.267E-02 0.405E-01
RMM: 9 -0.163228844970E+04 0.76044E-02 -0.15468E-03 2528 0.217E-02 0.184E-01
RMM: 10 -0.163228785052E+04 0.59918E-03 -0.94026E-04 2503 0.193E-02 0.121E-01
RMM: 11 -0.163228776508E+04 0.85435E-04 -0.39122E-04 2430 0.133E-02 0.758E-02
RMM: 12 -0.163228764779E+04 0.11730E-03 -0.13143E-04 2308 0.753E-03 0.408E-02
RMM: 13 -0.163228760425E+04 0.43537E-04 -0.43775E-05 1765 0.395E-03 0.199E-02
RMM: 14 -0.163228759939E+04 0.48612E-05 -0.13336E-05 1381 0.225E-03
3221 T= 1440. E= -.14737404E+04 F= -.16322876E+04 E0= -.16322953E+04 EK= 0.53415E+02 SP= 0.10E+03 SK= 0.19E+00
Information: wavefunction orthogonal band 1210 0.8929
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163122671723E+04 0.10609E+01 -0.14622E+00 2420 0.821E-01 0.542E-01
RMM: 2 -0.163130979448E+04 -0.83077E-01 -0.44145E-01 2939 0.334E-01 0.126E+00
RMM: 3 -0.163137798078E+04 -0.68186E-01 -0.57287E-02 2599 0.136E-01 0.197E+00
RMM: 4 -0.163131590964E+04 0.62071E-01 -0.25140E-02 2562 0.898E-02 0.104E+00
RMM: 5 -0.163130512767E+04 0.10782E-01 -0.10149E-02 2503 0.582E-02 0.810E-01
RMM: 6 -0.163128032048E+04 0.24807E-01 -0.45325E-03 2537 0.359E-02 0.644E-01
RMM: 7 -0.163127648831E+04 0.38322E-02 -0.31040E-03 2507 0.329E-02 0.355E-01
RMM: 8 -0.163128240610E+04 -0.59178E-02 -0.37381E-03 2668 0.302E-02 0.399E-01
RMM: 9 -0.163127391698E+04 0.84891E-02 -0.23431E-03 2607 0.249E-02 0.185E-01
RMM: 10 -0.163127300773E+04 0.90925E-03 -0.93216E-04 2488 0.191E-02 0.122E-01
RMM: 11 -0.163127288582E+04 0.12191E-03 -0.35669E-04 2429 0.126E-02 0.834E-02
RMM: 12 -0.163127274408E+04 0.14174E-03 -0.12349E-04 2289 0.724E-03 0.420E-02
RMM: 13 -0.163127270328E+04 0.40801E-04 -0.35103E-05 1721 0.395E-03 0.237E-02
RMM: 14 -0.163127269449E+04 0.87872E-05 -0.11806E-05 1378 0.215E-03
3222 T= 1433. E= -.14737075E+04 F= -.16312727E+04 E0= -.16312827E+04 EK= 0.53156E+02 SP= 0.10E+03 SK= 0.23E+00
Information: wavefunction orthogonal band 1209 0.8973
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163004973577E+04 0.12230E+01 -0.14816E+00 2432 0.822E-01 0.505E-01
RMM: 2 -0.163020045673E+04 -0.15072E+00 -0.44933E-01 2939 0.335E-01 0.196E+00
RMM: 3 -0.163012746703E+04 0.72990E-01 -0.58344E-02 2604 0.137E-01 0.115E+00
RMM: 4 -0.163011694250E+04 0.10525E-01 -0.18793E-02 2619 0.797E-02 0.788E-01
RMM: 5 -0.163013933251E+04 -0.22390E-01 -0.84898E-03 2508 0.510E-02 0.104E+00
RMM: 6 -0.163010328622E+04 0.36046E-01 -0.47823E-03 2529 0.368E-02 0.383E-01
RMM: 7 -0.163009881674E+04 0.44695E-02 -0.24809E-03 2479 0.295E-02 0.354E-01
RMM: 8 -0.163010015556E+04 -0.13388E-02 -0.20861E-03 2536 0.264E-02 0.302E-01
RMM: 9 -0.163009944012E+04 0.71544E-03 -0.16324E-03 2567 0.210E-02 0.255E-01
RMM: 10 -0.163009642016E+04 0.30200E-02 -0.84410E-04 2499 0.178E-02 0.104E-01
RMM: 11 -0.163009629674E+04 0.12341E-03 -0.29065E-04 2405 0.114E-02 0.599E-02
RMM: 12 -0.163009624807E+04 0.48670E-04 -0.99049E-05 2257 0.641E-03 0.368E-02
RMM: 13 -0.163009620787E+04 0.40206E-04 -0.32215E-05 1678 0.338E-03 0.181E-02
RMM: 14 -0.163009620183E+04 0.60418E-05 -0.10098E-05 1381 0.199E-03
3223 T= 1423. E= -.14736665E+04 F= -.16300962E+04 E0= -.16301062E+04 EK= 0.52799E+02 SP= 0.10E+03 SK= 0.26E+00
Information: wavefunction orthogonal band 1203 0.8939
Information: wavefunction orthogonal band 1207 0.8496
Information: wavefunction orthogonal band 1208 0.8830
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162923656247E+04 0.85965E+00 -0.13388E+00 2426 0.796E-01 0.518E-01
RMM: 2 -0.162934958326E+04 -0.11302E+00 -0.39645E-01 2940 0.317E-01 0.154E+00
RMM: 3 -0.162931812601E+04 0.31457E-01 -0.50612E-02 2623 0.128E-01 0.132E+00
RMM: 4 -0.162934999810E+04 -0.31872E-01 -0.29495E-02 2601 0.883E-02 0.105E+00
RMM: 5 -0.162933411041E+04 0.15888E-01 -0.12523E-02 2475 0.632E-02 0.121E+00
RMM: 6 -0.162928316581E+04 0.50945E-01 -0.56364E-03 2504 0.410E-02 0.399E-01
RMM: 7 -0.162928149900E+04 0.16668E-02 -0.42152E-03 2586 0.332E-02 0.316E-01
RMM: 8 -0.162928731356E+04 -0.58146E-02 -0.38273E-03 2655 0.300E-02 0.499E-01
RMM: 9 -0.162927792741E+04 0.93861E-02 -0.22649E-03 2567 0.267E-02 0.204E-01
RMM: 10 -0.162927763037E+04 0.29704E-03 -0.10457E-03 2489 0.201E-02 0.133E-01
RMM: 11 -0.162927743638E+04 0.19399E-03 -0.40994E-04 2430 0.131E-02 0.948E-02
RMM: 12 -0.162927721181E+04 0.22457E-03 -0.14164E-04 2299 0.793E-03 0.399E-02
RMM: 13 -0.162927718222E+04 0.29592E-04 -0.41164E-05 1760 0.416E-03 0.214E-02
RMM: 14 -0.162927717743E+04 0.47862E-05 -0.15441E-05 1436 0.238E-03
3224 T= 1424. E= -.14736464E+04 F= -.16292772E+04 E0= -.16292852E+04 EK= 0.52843E+02 SP= 0.10E+03 SK= 0.31E+00
Information: wavefunction orthogonal band 1204 0.8995
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162914727698E+04 0.12991E+00 -0.12639E+00 2420 0.780E-01 0.522E-01
RMM: 2 -0.162918517910E+04 -0.37902E-01 -0.37662E-01 2948 0.305E-01 0.432E-01
RMM: 3 -0.162960564354E+04 -0.42046E+00 -0.64634E-02 2530 0.143E-01 0.333E+00
RMM: 4 -0.162921278905E+04 0.39285E+00 -0.27461E-02 2458 0.986E-02 0.817E-01
RMM: 5 -0.162926553759E+04 -0.52749E-01 -0.13197E-02 2596 0.627E-02 0.170E+00
RMM: 6 -0.162919312495E+04 0.72413E-01 -0.61962E-03 2477 0.444E-02 0.419E-01
RMM: 7 -0.162918935136E+04 0.37736E-02 -0.42183E-03 2535 0.357E-02 0.334E-01
RMM: 8 -0.162918951969E+04 -0.16833E-03 -0.20818E-03 2506 0.255E-02 0.295E-01
RMM: 9 -0.162918944578E+04 0.73912E-04 -0.15565E-03 2547 0.201E-02 0.277E-01
RMM: 10 -0.162918608059E+04 0.33652E-02 -0.97779E-04 2530 0.188E-02 0.138E-01
RMM: 11 -0.162918589568E+04 0.18491E-03 -0.45051E-04 2461 0.139E-02 0.100E-01
RMM: 12 -0.162918576845E+04 0.12723E-03 -0.16364E-04 2313 0.863E-03 0.496E-02
RMM: 13 -0.162918572660E+04 0.41852E-04 -0.51658E-05 1882 0.454E-03 0.218E-02
RMM: 14 -0.162918572155E+04 0.50565E-05 -0.17439E-05 1463 0.247E-03
3225 T= 1447. E= -.14736445E+04 F= -.16291857E+04 E0= -.16291913E+04 EK= 0.53669E+02 SP= 0.10E+03 SK= 0.35E+00
Information: wavefunction orthogonal band 1208 0.8555
Information: wavefunction orthogonal band 1210 0.8966
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162987055828E+04 -0.68483E+00 -0.12461E+00 2429 0.768E-01 0.557E-01
RMM: 2 -0.162996065111E+04 -0.90093E-01 -0.37006E-01 2932 0.299E-01 0.140E+00
RMM: 3 -0.162999108967E+04 -0.30439E-01 -0.50210E-02 2601 0.126E-01 0.179E+00
RMM: 4 -0.163009129700E+04 -0.10021E+00 -0.29266E-02 2527 0.941E-02 0.224E+00
RMM: 5 -0.162993652115E+04 0.15478E+00 -0.12985E-02 2478 0.661E-02 0.683E-01
RMM: 6 -0.162991283494E+04 0.23686E-01 -0.66573E-03 2553 0.446E-02 0.338E-01
RMM: 7 -0.162991138976E+04 0.14452E-02 -0.33050E-03 2481 0.337E-02 0.352E-01
RMM: 8 -0.162991675454E+04 -0.53648E-02 -0.30050E-03 2580 0.284E-02 0.459E-01
RMM: 9 -0.162990936114E+04 0.73934E-02 -0.16436E-03 2533 0.225E-02 0.211E-01
RMM: 10 -0.162990855872E+04 0.80242E-03 -0.96897E-04 2517 0.190E-02 0.143E-01
RMM: 11 -0.162990825634E+04 0.30238E-03 -0.38057E-04 2418 0.131E-02 0.813E-02
RMM: 12 -0.162990817783E+04 0.78514E-04 -0.12016E-04 2283 0.733E-03 0.416E-02
RMM: 13 -0.162990814255E+04 0.35278E-04 -0.39573E-05 1708 0.388E-03 0.200E-02
RMM: 14 -0.162990813654E+04 0.60111E-05 -0.12902E-05 1386 0.225E-03
3226 T= 1492. E= -.14736682E+04 F= -.16299081E+04 E0= -.16299117E+04 EK= 0.55353E+02 SP= 0.10E+03 SK= 0.37E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163113186227E+04 -0.12237E+01 -0.12178E+00 2427 0.760E-01 0.556E-01
RMM: 2 -0.163118252511E+04 -0.50663E-01 -0.38261E-01 2951 0.296E-01 0.609E-01
RMM: 3 -0.163146434065E+04 -0.28182E+00 -0.58651E-02 2556 0.134E-01 0.261E+00
RMM: 4 -0.163120977696E+04 0.25456E+00 -0.26730E-02 2458 0.983E-02 0.119E+00
RMM: 5 -0.163124147638E+04 -0.31699E-01 -0.12439E-02 2535 0.643E-02 0.166E+00
RMM: 6 -0.163118195925E+04 0.59517E-01 -0.65550E-03 2546 0.431E-02 0.598E-01
RMM: 7 -0.163117193576E+04 0.10023E-01 -0.27815E-03 2461 0.341E-02 0.269E-01
RMM: 8 -0.163117798747E+04 -0.60517E-02 -0.24815E-03 2567 0.256E-02 0.334E-01
RMM: 9 -0.163117242281E+04 0.55647E-02 -0.18067E-03 2581 0.216E-02 0.218E-01
RMM: 10 -0.163117125219E+04 0.11706E-02 -0.97330E-04 2513 0.190E-02 0.139E-01
RMM: 11 -0.163117125414E+04 -0.19530E-05 -0.56708E-04 2502 0.145E-02 0.125E-01
RMM: 12 -0.163117082351E+04 0.43063E-03 -0.20071E-04 2338 0.939E-03 0.547E-02
RMM: 13 -0.163117078137E+04 0.42137E-04 -0.57660E-05 1993 0.509E-03 0.238E-02
RMM: 14 -0.163117077934E+04 0.20269E-05 -0.18740E-05 1481 0.260E-03
3227 T= 1552. E= -.14737185E+04 F= -.16311708E+04 E0= -.16311739E+04 EK= 0.57593E+02 SP= 0.10E+03 SK= 0.36E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163236552653E+04 -0.11947E+01 -0.13203E+00 2423 0.793E-01 0.606E-01
RMM: 2 -0.163241691747E+04 -0.51391E-01 -0.40814E-01 2941 0.310E-01 0.714E-01
RMM: 3 -0.163280169606E+04 -0.38478E+00 -0.69059E-02 2533 0.147E-01 0.342E+00
RMM: 4 -0.163259834984E+04 0.20335E+00 -0.34326E-02 2466 0.109E-01 0.245E+00
RMM: 5 -0.163242732963E+04 0.17102E+00 -0.14488E-02 2552 0.710E-02 0.913E-01
RMM: 6 -0.163241651481E+04 0.10815E-01 -0.73414E-03 2492 0.513E-02 0.462E-01
RMM: 7 -0.163241197366E+04 0.45411E-02 -0.39070E-03 2521 0.338E-02 0.371E-01
RMM: 8 -0.163240872114E+04 0.32525E-02 -0.16856E-03 2460 0.252E-02 0.232E-01
RMM: 9 -0.163241172799E+04 -0.30068E-02 -0.16726E-03 2581 0.219E-02 0.283E-01
RMM: 10 -0.163240907799E+04 0.26500E-02 -0.14146E-03 2616 0.184E-02 0.176E-01
RMM: 11 -0.163240807189E+04 0.10061E-02 -0.77571E-04 2560 0.158E-02 0.121E-01
RMM: 12 -0.163240764222E+04 0.42967E-03 -0.27373E-04 2390 0.104E-02 0.724E-02
RMM: 13 -0.163240754007E+04 0.10215E-03 -0.76186E-05 2174 0.587E-03 0.296E-02
RMM: 14 -0.163240753282E+04 0.72462E-05 -0.25213E-05 1587 0.304E-03
3228 T= 1612. E= -.14737641E+04 F= -.16324075E+04 E0= -.16324118E+04 EK= 0.59801E+02 SP= 0.99E+02 SK= 0.30E+00
Information: wavefunction orthogonal band 1210 0.8144
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163306050812E+04 -0.65297E+00 -0.14793E+00 2423 0.844E-01 0.641E-01
RMM: 2 -0.163316927270E+04 -0.10876E+00 -0.44612E-01 2933 0.331E-01 0.152E+00
RMM: 3 -0.163323397117E+04 -0.64698E-01 -0.62700E-02 2595 0.142E-01 0.222E+00
RMM: 4 -0.163330145422E+04 -0.67483E-01 -0.33227E-02 2541 0.100E-01 0.199E+00
RMM: 5 -0.163315067854E+04 0.15078E+00 -0.16323E-02 2494 0.710E-02 0.120E+00
RMM: 6 -0.163311548298E+04 0.35196E-01 -0.10251E-02 2512 0.579E-02 0.585E-01
RMM: 7 -0.163310828182E+04 0.72012E-02 -0.36384E-03 2460 0.367E-02 0.323E-01
RMM: 8 -0.163311481212E+04 -0.65303E-02 -0.33988E-03 2574 0.299E-02 0.397E-01
RMM: 9 -0.163310851539E+04 0.62967E-02 -0.23258E-03 2578 0.242E-02 0.239E-01
RMM: 10 -0.163310644972E+04 0.20657E-02 -0.12109E-03 2518 0.213E-02 0.159E-01
RMM: 11 -0.163310628890E+04 0.16082E-03 -0.56843E-04 2459 0.158E-02 0.928E-02
RMM: 12 -0.163310615249E+04 0.13640E-03 -0.19622E-04 2327 0.928E-03 0.517E-02
RMM: 13 -0.163310608065E+04 0.71843E-04 -0.60875E-05 2063 0.495E-03 0.248E-02
RMM: 14 -0.163310607353E+04 0.71199E-05 -0.24219E-05 1571 0.282E-03
3229 T= 1656. E= -.14737806E+04 F= -.16331061E+04 E0= -.16331122E+04 EK= 0.61422E+02 SP= 0.98E+02 SK= 0.23E+00
Information: wavefunction orthogonal band 1206 0.8912
Information: wavefunction orthogonal band 1207 0.8993
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163306071248E+04 0.45368E-01 -0.15366E+00 2422 0.863E-01 0.627E-01
RMM: 2 -0.163311540215E+04 -0.54690E-01 -0.45613E-01 2932 0.338E-01 0.538E-01
RMM: 3 -0.163361801531E+04 -0.50261E+00 -0.87458E-02 2578 0.157E-01 0.322E+00
RMM: 4 -0.163320876932E+04 0.40925E+00 -0.45077E-02 2471 0.122E-01 0.217E+00
RMM: 5 -0.163321898615E+04 -0.10217E-01 -0.22426E-02 2478 0.908E-02 0.196E+00
RMM: 6 -0.163311943463E+04 0.99552E-01 -0.10019E-02 2575 0.534E-02 0.620E-01
RMM: 7 -0.163311047768E+04 0.89570E-02 -0.42551E-03 2485 0.400E-02 0.325E-01
RMM: 8 -0.163311878408E+04 -0.83064E-02 -0.35630E-03 2540 0.307E-02 0.449E-01
RMM: 9 -0.163310923256E+04 0.95515E-02 -0.20112E-03 2518 0.246E-02 0.212E-01
RMM: 10 -0.163310870881E+04 0.52375E-03 -0.11241E-03 2499 0.209E-02 0.163E-01
RMM: 11 -0.163310861100E+04 0.97806E-04 -0.64822E-04 2465 0.167E-02 0.136E-01
RMM: 12 -0.163310838367E+04 0.22733E-03 -0.24845E-04 2338 0.108E-02 0.603E-02
RMM: 13 -0.163310833600E+04 0.47668E-04 -0.72109E-05 2157 0.555E-03 0.282E-02
RMM: 14 -0.163310833429E+04 0.17076E-05 -0.26604E-05 1587 0.301E-03
3230 T= 1677. E= -.14737778E+04 F= -.16331083E+04 E0= -.16331150E+04 EK= 0.62226E+02 SP= 0.97E+02 SK= 0.15E+00
Information: wavefunction orthogonal band 1202 0.8930
Information: wavefunction orthogonal band 1210 0.8844
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163246119896E+04 0.64714E+00 -0.15516E+00 2422 0.866E-01 0.575E-01
RMM: 2 -0.163258138111E+04 -0.12018E+00 -0.46396E-01 2928 0.342E-01 0.147E+00
RMM: 3 -0.163259608468E+04 -0.14704E-01 -0.63629E-02 2617 0.142E-01 0.181E+00
RMM: 4 -0.163283308464E+04 -0.23700E+00 -0.46553E-02 2568 0.111E-01 0.276E+00
RMM: 5 -0.163257233837E+04 0.26075E+00 -0.22775E-02 2506 0.833E-02 0.133E+00
RMM: 6 -0.163251628316E+04 0.56055E-01 -0.11636E-02 2507 0.622E-02 0.462E-01
RMM: 7 -0.163251197415E+04 0.43090E-02 -0.50273E-03 2544 0.391E-02 0.288E-01
RMM: 8 -0.163252379802E+04 -0.11824E-01 -0.36887E-03 2557 0.303E-02 0.511E-01
RMM: 9 -0.163251077222E+04 0.13026E-01 -0.20538E-03 2529 0.250E-02 0.191E-01
RMM: 10 -0.163251057257E+04 0.19965E-03 -0.10323E-03 2480 0.203E-02 0.171E-01
RMM: 11 -0.163251036283E+04 0.20973E-03 -0.52011E-04 2454 0.148E-02 0.119E-01
RMM: 12 -0.163251014813E+04 0.21471E-03 -0.18135E-04 2308 0.918E-03 0.471E-02
RMM: 13 -0.163251012522E+04 0.22901E-04 -0.59861E-05 1993 0.490E-03 0.286E-02
RMM: 14 -0.163251011714E+04 0.80813E-05 -0.21567E-05 1537 0.282E-03
3231 T= 1678. E= -.14737619E+04 F= -.16325101E+04 E0= -.16325152E+04 EK= 0.62268E+02 SP= 0.96E+02 SK= 0.83E-01
Information: wavefunction orthogonal band 1209 0.8948
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163145996398E+04 0.10502E+01 -0.15292E+00 2423 0.865E-01 0.570E-01
RMM: 2 -0.163150967738E+04 -0.49713E-01 -0.46836E-01 2940 0.339E-01 0.555E-01
RMM: 3 -0.163207391421E+04 -0.56424E+00 -0.80582E-02 2573 0.157E-01 0.474E+00
RMM: 4 -0.163154905763E+04 0.52486E+00 -0.34288E-02 2479 0.111E-01 0.993E-01
RMM: 5 -0.163155032926E+04 -0.12716E-02 -0.14738E-02 2555 0.711E-02 0.869E-01
RMM: 6 -0.163152879851E+04 0.21531E-01 -0.61339E-03 2522 0.417E-02 0.896E-01
RMM: 7 -0.163151127732E+04 0.17521E-01 -0.44544E-03 2519 0.378E-02 0.313E-01
RMM: 8 -0.163151304323E+04 -0.17659E-02 -0.18799E-03 2484 0.257E-02 0.276E-01
RMM: 9 -0.163151197405E+04 0.10692E-02 -0.13869E-03 2534 0.194E-02 0.253E-01
RMM: 10 -0.163150978023E+04 0.21938E-02 -0.92397E-04 2490 0.189E-02 0.159E-01
RMM: 11 -0.163150972750E+04 0.52737E-04 -0.52530E-04 2475 0.150E-02 0.124E-01
RMM: 12 -0.163150948293E+04 0.24457E-03 -0.19665E-04 2322 0.934E-03 0.614E-02
RMM: 13 -0.163150941736E+04 0.65566E-04 -0.62761E-05 2065 0.515E-03 0.239E-02
RMM: 14 -0.163150941235E+04 0.50138E-05 -0.22410E-05 1552 0.277E-03
3232 T= 1664. E= -.14737467E+04 F= -.16315094E+04 E0= -.16315102E+04 EK= 0.61722E+02 SP= 0.96E+02 SK= 0.37E-01
Information: wavefunction orthogonal band 1206 0.8813
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163024107255E+04 0.12683E+01 -0.15908E+00 2425 0.877E-01 0.573E-01
RMM: 2 -0.163030347173E+04 -0.62399E-01 -0.48796E-01 2947 0.343E-01 0.731E-01
RMM: 3 -0.163062012562E+04 -0.31665E+00 -0.68194E-02 2584 0.147E-01 0.324E+00
RMM: 4 -0.163048167736E+04 0.13845E+00 -0.40582E-02 2546 0.108E-01 0.177E+00
RMM: 5 -0.163036935919E+04 0.11232E+00 -0.17722E-02 2493 0.756E-02 0.181E+00
RMM: 6 -0.163029634698E+04 0.73012E-01 -0.97797E-03 2500 0.578E-02 0.437E-01
RMM: 7 -0.163029400833E+04 0.23387E-02 -0.50815E-03 2530 0.404E-02 0.319E-01
RMM: 8 -0.163029906050E+04 -0.50522E-02 -0.23983E-03 2503 0.275E-02 0.353E-01
RMM: 9 -0.163029407303E+04 0.49875E-02 -0.15896E-03 2514 0.212E-02 0.224E-01
RMM: 10 -0.163029271236E+04 0.13607E-02 -0.99527E-04 2487 0.202E-02 0.169E-01
RMM: 11 -0.163029251485E+04 0.19752E-03 -0.56623E-04 2481 0.153E-02 0.109E-01
RMM: 12 -0.163029234965E+04 0.16519E-03 -0.18840E-04 2311 0.917E-03 0.636E-02
RMM: 13 -0.163029227016E+04 0.79487E-04 -0.69199E-05 2104 0.513E-03 0.343E-02
RMM: 14 -0.163029225845E+04 0.11714E-04 -0.23207E-05 1562 0.291E-03 0.202E-02
RMM: 15 -0.163029225434E+04 0.41138E-05 -0.10153E-05 1378 0.191E-03
3233 T= 1639. E= -.14737278E+04 F= -.16302923E+04 E0= -.16302865E+04 EK= 0.60793E+02 SP= 0.96E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 1197 0.8894
Information: wavefunction orthogonal band 1207 0.8947
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162903150534E+04 0.12608E+01 -0.15891E+00 2421 0.874E-01 0.566E-01
RMM: 2 -0.162910859757E+04 -0.77092E-01 -0.47875E-01 2945 0.344E-01 0.101E+00
RMM: 3 -0.162923174891E+04 -0.12315E+00 -0.62525E-02 2615 0.142E-01 0.209E+00
RMM: 4 -0.162949801551E+04 -0.26627E+00 -0.44573E-02 2535 0.113E-01 0.416E+00
RMM: 5 -0.162910031043E+04 0.39771E+00 -0.19920E-02 2482 0.850E-02 0.621E-01
RMM: 6 -0.162909382231E+04 0.64881E-02 -0.85997E-03 2524 0.548E-02 0.527E-01
RMM: 7 -0.162908328562E+04 0.10537E-01 -0.42519E-03 2502 0.371E-02 0.321E-01
RMM: 8 -0.162908209740E+04 0.11882E-02 -0.16234E-03 2441 0.259E-02 0.221E-01
RMM: 9 -0.162908877645E+04 -0.66790E-02 -0.21654E-03 2628 0.236E-02 0.374E-01
RMM: 10 -0.162908238621E+04 0.63902E-02 -0.17054E-03 2632 0.212E-02 0.205E-01
RMM: 11 -0.162908140978E+04 0.97643E-03 -0.66394E-04 2484 0.161E-02 0.103E-01
RMM: 12 -0.162908122871E+04 0.18107E-03 -0.21844E-04 2308 0.967E-03 0.625E-02
RMM: 13 -0.162908116478E+04 0.63930E-04 -0.62673E-05 2047 0.518E-03 0.240E-02
RMM: 14 -0.162908116413E+04 0.64772E-06 -0.23554E-05 1560 0.267E-03
3234 T= 1610. E= -.14736941E+04 F= -.16290812E+04 E0= -.16290681E+04 EK= 0.59744E+02 SP= 0.96E+02 SK= 0.16E-02
Information: wavefunction orthogonal band 1203 0.8788
Information: wavefunction orthogonal band 1210 0.8887
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162821347089E+04 0.86769E+00 -0.15114E+00 2420 0.864E-01 0.588E-01
RMM: 2 -0.162827770964E+04 -0.64239E-01 -0.43157E-01 2933 0.334E-01 0.830E-01
RMM: 3 -0.162845826236E+04 -0.18055E+00 -0.63592E-02 2597 0.141E-01 0.243E+00
RMM: 4 -0.162849827591E+04 -0.40014E-01 -0.36130E-02 2482 0.109E-01 0.306E+00
RMM: 5 -0.162830459586E+04 0.19368E+00 -0.15594E-02 2494 0.748E-02 0.969E-01
RMM: 6 -0.162826811985E+04 0.36476E-01 -0.87569E-03 2551 0.518E-02 0.495E-01
RMM: 7 -0.162826024172E+04 0.78781E-02 -0.41166E-03 2473 0.389E-02 0.371E-01
RMM: 8 -0.162826428545E+04 -0.40437E-02 -0.28105E-03 2537 0.295E-02 0.388E-01
RMM: 9 -0.162826097307E+04 0.33124E-02 -0.19377E-03 2540 0.235E-02 0.303E-01
RMM: 10 -0.162825864655E+04 0.23265E-02 -0.12675E-03 2523 0.215E-02 0.169E-01
RMM: 11 -0.162825829207E+04 0.35448E-03 -0.57108E-04 2439 0.160E-02 0.100E-01
RMM: 12 -0.162825824694E+04 0.45126E-04 -0.20383E-04 2311 0.959E-03 0.634E-02
RMM: 13 -0.162825813082E+04 0.11612E-03 -0.68401E-05 2113 0.513E-03 0.276E-02
RMM: 14 -0.162825811781E+04 0.13013E-04 -0.20339E-05 1503 0.275E-03 0.141E-02
RMM: 15 -0.162825811623E+04 0.15787E-05 -0.79382E-06 1373 0.172E-03
3235 T= 1590. E= -.14736625E+04 F= -.16282581E+04 E0= -.16282385E+04 EK= 0.58970E+02 SP= 0.96E+02 SK= 0.22E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162816424181E+04 0.93876E-01 -0.15474E+00 2426 0.866E-01 0.565E-01
RMM: 2 -0.162823843413E+04 -0.74192E-01 -0.45908E-01 2950 0.336E-01 0.107E+00
RMM: 3 -0.162838722723E+04 -0.14879E+00 -0.57914E-02 2592 0.137E-01 0.266E+00
RMM: 4 -0.162837128445E+04 0.15943E-01 -0.31227E-02 2533 0.989E-02 0.191E+00
RMM: 5 -0.162826724941E+04 0.10404E+00 -0.14715E-02 2485 0.692E-02 0.112E+00
RMM: 6 -0.162822014282E+04 0.47107E-01 -0.93500E-03 2537 0.525E-02 0.500E-01
RMM: 7 -0.162821391546E+04 0.62274E-02 -0.32559E-03 2459 0.352E-02 0.354E-01
RMM: 8 -0.162821583229E+04 -0.19168E-02 -0.26007E-03 2535 0.282E-02 0.359E-01
RMM: 9 -0.162821482730E+04 0.10050E-02 -0.21615E-03 2581 0.243E-02 0.332E-01
RMM: 10 -0.162821155614E+04 0.32712E-02 -0.11233E-03 2509 0.204E-02 0.158E-01
RMM: 11 -0.162821146252E+04 0.93617E-04 -0.57397E-04 2470 0.157E-02 0.107E-01
RMM: 12 -0.162821131562E+04 0.14689E-03 -0.21484E-04 2330 0.968E-03 0.606E-02
RMM: 13 -0.162821121627E+04 0.99353E-04 -0.66731E-05 2104 0.527E-03 0.299E-02
RMM: 14 -0.162821120125E+04 0.15021E-04 -0.22575E-05 1556 0.286E-03 0.158E-02
RMM: 15 -0.162821119977E+04 0.14750E-05 -0.93458E-06 1378 0.185E-03
3236 T= 1587. E= -.14736479E+04 F= -.16282112E+04 E0= -.16281855E+04 EK= 0.58869E+02 SP= 0.96E+02 SK= 0.40E-02
Information: wavefunction orthogonal band 1207 0.8955
Information: wavefunction orthogonal band 1208 0.8975
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162901131211E+04 -0.80011E+00 -0.14668E+00 2420 0.847E-01 0.579E-01
RMM: 2 -0.162909345986E+04 -0.82148E-01 -0.43782E-01 2951 0.327E-01 0.108E+00
RMM: 3 -0.162923464192E+04 -0.14118E+00 -0.58371E-02 2604 0.136E-01 0.271E+00
RMM: 4 -0.162933260344E+04 -0.97962E-01 -0.42730E-02 2529 0.109E-01 0.239E+00
RMM: 5 -0.162918882106E+04 0.14378E+00 -0.22798E-02 2504 0.831E-02 0.162E+00
RMM: 6 -0.162905854541E+04 0.13028E+00 -0.11727E-02 2498 0.623E-02 0.395E-01
RMM: 7 -0.162906310424E+04 -0.45588E-02 -0.51684E-03 2574 0.394E-02 0.446E-01
RMM: 8 -0.162906183620E+04 0.12680E-02 -0.31220E-03 2524 0.292E-02 0.439E-01
RMM: 9 -0.162905691714E+04 0.49191E-02 -0.15959E-03 2484 0.236E-02 0.195E-01
RMM: 10 -0.162905661834E+04 0.29880E-03 -0.98750E-04 2494 0.196E-02 0.168E-01
RMM: 11 -0.162905633823E+04 0.28011E-03 -0.49486E-04 2443 0.149E-02 0.970E-02
RMM: 12 -0.162905622469E+04 0.11354E-03 -0.17970E-04 2313 0.910E-03 0.549E-02
RMM: 13 -0.162905618360E+04 0.41086E-04 -0.62601E-05 2034 0.505E-03 0.301E-02
RMM: 14 -0.162905617330E+04 0.10306E-04 -0.26585E-05 1599 0.305E-03 0.158E-02
RMM: 15 -0.162905617518E+04 -0.18823E-05 -0.10912E-05 1382 0.194E-03
3237 T= 1605. E= -.14736758E+04 F= -.16290562E+04 E0= -.16290247E+04 EK= 0.59531E+02 SP= 0.96E+02 SK= 0.14E-01
Information: wavefunction orthogonal band 1210 0.8905
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163036390477E+04 -0.13077E+01 -0.13960E+00 2422 0.829E-01 0.612E-01
RMM: 2 -0.163044337326E+04 -0.79468E-01 -0.41690E-01 2946 0.320E-01 0.110E+00
RMM: 3 -0.163059828058E+04 -0.15491E+00 -0.57382E-02 2598 0.135E-01 0.280E+00
RMM: 4 -0.163072791880E+04 -0.12964E+00 -0.44490E-02 2546 0.111E-01 0.252E+00
RMM: 5 -0.163052111898E+04 0.20680E+00 -0.25186E-02 2512 0.863E-02 0.176E+00
RMM: 6 -0.163041103265E+04 0.11009E+00 -0.13359E-02 2514 0.662E-02 0.454E-01
RMM: 7 -0.163040750374E+04 0.35289E-02 -0.38964E-03 2463 0.400E-02 0.317E-01
RMM: 8 -0.163041095398E+04 -0.34502E-02 -0.23873E-03 2527 0.270E-02 0.338E-01
RMM: 9 -0.163040902433E+04 0.19297E-02 -0.17788E-03 2542 0.218E-02 0.266E-01
RMM: 10 -0.163040733534E+04 0.16890E-02 -0.12069E-03 2535 0.199E-02 0.211E-01
RMM: 11 -0.163040679600E+04 0.53934E-03 -0.62586E-04 2498 0.159E-02 0.109E-01
RMM: 12 -0.163040657703E+04 0.21897E-03 -0.23488E-04 2349 0.100E-02 0.609E-02
RMM: 13 -0.163040651361E+04 0.63419E-04 -0.76966E-05 2204 0.579E-03 0.307E-02
RMM: 14 -0.163040650226E+04 0.11353E-04 -0.31627E-05 1643 0.322E-03 0.235E-02
RMM: 15 -0.163040648895E+04 0.13305E-04 -0.12261E-05 1380 0.216E-03 0.127E-02
RMM: 16 -0.163040648722E+04 0.17261E-05 -0.53422E-06 1354 0.144E-03
3238 T= 1633. E= -.14737278E+04 F= -.16304065E+04 E0= -.16303700E+04 EK= 0.60569E+02 SP= 0.96E+02 SK= 0.33E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163151480877E+04 -0.11083E+01 -0.14467E+00 2422 0.838E-01 0.644E-01
RMM: 2 -0.163156088195E+04 -0.46073E-01 -0.43314E-01 2938 0.324E-01 0.453E-01
RMM: 3 -0.163246750415E+04 -0.90662E+00 -0.92093E-02 2535 0.163E-01 0.510E+00
RMM: 4 -0.163176845349E+04 0.69905E+00 -0.43990E-02 2447 0.127E-01 0.278E+00
RMM: 5 -0.163162479535E+04 0.14366E+00 -0.21123E-02 2516 0.854E-02 0.128E+00
RMM: 6 -0.163157030733E+04 0.54488E-01 -0.11420E-02 2518 0.601E-02 0.452E-01
RMM: 7 -0.163156489104E+04 0.54163E-02 -0.55268E-03 2515 0.406E-02 0.381E-01
RMM: 8 -0.163156243606E+04 0.24550E-02 -0.20656E-03 2460 0.265E-02 0.307E-01
RMM: 9 -0.163156168529E+04 0.75077E-03 -0.13488E-03 2494 0.199E-02 0.288E-01
RMM: 10 -0.163155991926E+04 0.17660E-02 -0.96618E-04 2515 0.186E-02 0.180E-01
RMM: 11 -0.163155960330E+04 0.31596E-03 -0.56206E-04 2474 0.158E-02 0.109E-01
RMM: 12 -0.163155952801E+04 0.75297E-04 -0.24890E-04 2358 0.102E-02 0.787E-02
RMM: 13 -0.163155941566E+04 0.11235E-03 -0.84459E-05 2252 0.614E-03 0.334E-02
RMM: 14 -0.163155940348E+04 0.12180E-04 -0.30730E-05 1628 0.327E-03 0.174E-02
RMM: 15 -0.163155940347E+04 0.10477E-07 -0.11133E-05 1379 0.204E-03
3239 T= 1652. E= -.14737751E+04 F= -.16315594E+04 E0= -.16315198E+04 EK= 0.61278E+02 SP= 0.96E+02 SK= 0.68E-01
Information: wavefunction orthogonal band 1198 0.8995
Information: wavefunction orthogonal band 1204 0.8991
Information: wavefunction orthogonal band 1209 0.8723
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163182931154E+04 -0.26991E+00 -0.14464E+00 2421 0.849E-01 0.612E-01
RMM: 2 -0.163189178445E+04 -0.62473E-01 -0.40731E-01 2916 0.325E-01 0.878E-01
RMM: 3 -0.163219649283E+04 -0.30471E+00 -0.63079E-02 2566 0.141E-01 0.357E+00
RMM: 4 -0.163214719684E+04 0.49296E-01 -0.40623E-02 2501 0.113E-01 0.248E+00
RMM: 5 -0.163193603510E+04 0.21116E+00 -0.18613E-02 2485 0.798E-02 0.120E+00
RMM: 6 -0.163187580778E+04 0.60227E-01 -0.97522E-03 2505 0.560E-02 0.398E-01
RMM: 7 -0.163187330526E+04 0.25025E-02 -0.38539E-03 2477 0.372E-02 0.310E-01
RMM: 8 -0.163187869787E+04 -0.53926E-02 -0.28440E-03 2547 0.273E-02 0.427E-01
RMM: 9 -0.163187241060E+04 0.62873E-02 -0.16181E-03 2515 0.220E-02 0.244E-01
RMM: 10 -0.163187195970E+04 0.45090E-03 -0.12505E-03 2556 0.207E-02 0.203E-01
RMM: 11 -0.163187141492E+04 0.54478E-03 -0.62368E-04 2454 0.168E-02 0.826E-02
RMM: 12 -0.163187133859E+04 0.76330E-04 -0.20593E-04 2336 0.991E-03 0.598E-02
RMM: 13 -0.163187129600E+04 0.42593E-04 -0.61834E-05 2049 0.512E-03 0.381E-02
RMM: 14 -0.163187128682E+04 0.91788E-05 -0.25332E-05 1591 0.307E-03
3240 T= 1645. E= -.14737880E+04 F= -.16318713E+04 E0= -.16318286E+04 EK= 0.61026E+02 SP= 0.97E+02 SK= 0.12E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163107388796E+04 0.79741E+00 -0.14576E+00 2420 0.854E-01 0.610E-01
RMM: 2 -0.163113136652E+04 -0.57479E-01 -0.40275E-01 2898 0.332E-01 0.967E-01
RMM: 3 -0.163143325791E+04 -0.30189E+00 -0.64996E-02 2576 0.143E-01 0.358E+00
RMM: 4 -0.163117741575E+04 0.25584E+00 -0.34060E-02 2498 0.106E-01 0.123E+00
RMM: 5 -0.163112590865E+04 0.51507E-01 -0.13001E-02 2456 0.712E-02 0.589E-01
RMM: 6 -0.163118381114E+04 -0.57902E-01 -0.85647E-03 2529 0.470E-02 0.136E+00
RMM: 7 -0.163111711371E+04 0.66697E-01 -0.43690E-03 2499 0.370E-02 0.324E-01
RMM: 8 -0.163112698870E+04 -0.98750E-02 -0.35750E-03 2575 0.309E-02 0.435E-01
RMM: 9 -0.163111729512E+04 0.96936E-02 -0.22395E-03 2563 0.246E-02 0.237E-01
RMM: 10 -0.163111661546E+04 0.67966E-03 -0.13518E-03 2538 0.211E-02 0.196E-01
RMM: 11 -0.163111597465E+04 0.64081E-03 -0.72457E-04 2490 0.172E-02 0.117E-01
RMM: 12 -0.163111579509E+04 0.17956E-03 -0.26021E-04 2372 0.109E-02 0.731E-02
RMM: 13 -0.163111568239E+04 0.11270E-03 -0.75813E-05 2215 0.568E-03 0.338E-02
RMM: 14 -0.163111566461E+04 0.17774E-04 -0.24210E-05 1569 0.308E-03 0.181E-02
RMM: 15 -0.163111566432E+04 0.29757E-06 -0.10465E-05 1379 0.191E-03
3241 T= 1607. E= -.14737608E+04 F= -.16311157E+04 E0= -.16310695E+04 EK= 0.59612E+02 SP= 0.98E+02 SK= 0.17E+00
Information: wavefunction orthogonal band 1207 0.8907
Information: wavefunction orthogonal band 1210 0.8942
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162952602683E+04 0.15896E+01 -0.14865E+00 2422 0.860E-01 0.558E-01
RMM: 2 -0.162957809569E+04 -0.52069E-01 -0.41129E-01 2905 0.336E-01 0.675E-01
RMM: 3 -0.162995951723E+04 -0.38142E+00 -0.67894E-02 2611 0.143E-01 0.387E+00
RMM: 4 -0.162965616663E+04 0.30335E+00 -0.37269E-02 2480 0.111E-01 0.158E+00
RMM: 5 -0.162957315666E+04 0.83010E-01 -0.13996E-02 2455 0.761E-02 0.488E-01
RMM: 6 -0.162961330877E+04 -0.40152E-01 -0.81083E-03 2603 0.442E-02 0.100E+00
RMM: 7 -0.162957365167E+04 0.39657E-01 -0.41582E-03 2496 0.334E-02 0.391E-01
RMM: 8 -0.162956983376E+04 0.38179E-02 -0.19101E-03 2465 0.280E-02 0.224E-01
RMM: 9 -0.162957011642E+04 -0.28266E-03 -0.10926E-03 2452 0.213E-02 0.198E-01
RMM: 10 -0.162957534285E+04 -0.52264E-02 -0.19427E-03 2725 0.204E-02 0.346E-01
RMM: 11 -0.162956915902E+04 0.61838E-02 -0.11769E-03 2600 0.181E-02 0.951E-02
RMM: 12 -0.162956898336E+04 0.17566E-03 -0.26392E-04 2347 0.106E-02 0.649E-02
RMM: 13 -0.162956891284E+04 0.70527E-04 -0.79431E-05 2162 0.569E-03 0.244E-02
RMM: 14 -0.162956890856E+04 0.42745E-05 -0.32201E-05 1657 0.309E-03
3242 T= 1546. E= -.14737139E+04 F= -.16295689E+04 E0= -.16295210E+04 EK= 0.57344E+02 SP= 0.98E+02 SK= 0.21E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162780389874E+04 0.17650E+01 -0.14651E+00 2420 0.867E-01 0.565E-01
RMM: 2 -0.162789084044E+04 -0.86942E-01 -0.39204E-01 2902 0.331E-01 0.115E+00
RMM: 3 -0.162795280830E+04 -0.61968E-01 -0.58006E-02 2602 0.135E-01 0.197E+00
RMM: 4 -0.162836398706E+04 -0.41118E+00 -0.44866E-02 2547 0.111E-01 0.398E+00
RMM: 5 -0.162788517545E+04 0.47881E+00 -0.23665E-02 2474 0.886E-02 0.123E+00
RMM: 6 -0.162784954233E+04 0.35633E-01 -0.10241E-02 2483 0.618E-02 0.468E-01
RMM: 7 -0.162784650958E+04 0.30328E-02 -0.37715E-03 2458 0.380E-02 0.364E-01
RMM: 8 -0.162784551886E+04 0.99071E-03 -0.21541E-03 2496 0.275E-02 0.242E-01
RMM: 9 -0.162784912587E+04 -0.36070E-02 -0.18112E-03 2564 0.228E-02 0.278E-01
RMM: 10 -0.162784673449E+04 0.23914E-02 -0.17370E-03 2619 0.205E-02 0.214E-01
RMM: 11 -0.162784470103E+04 0.20335E-02 -0.72489E-04 2487 0.167E-02 0.100E-01
RMM: 12 -0.162784454356E+04 0.15747E-03 -0.22727E-04 2327 0.985E-03 0.567E-02
RMM: 13 -0.162784446834E+04 0.75225E-04 -0.67048E-05 2093 0.517E-03 0.282E-02
RMM: 14 -0.162784444625E+04 0.22087E-04 -0.25467E-05 1601 0.301E-03 0.163E-02
RMM: 15 -0.162784444690E+04 -0.65492E-06 -0.97251E-06 1380 0.187E-03
3243 T= 1480. E= -.14736526E+04 F= -.16278444E+04 E0= -.16277988E+04 EK= 0.54901E+02 SP= 0.99E+02 SK= 0.21E+00
Information: wavefunction orthogonal band 1206 0.8978
Information: wavefunction orthogonal band 1208 0.8810
Information: wavefunction orthogonal band 1209 0.8761
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162664286354E+04 0.12016E+01 -0.13269E+00 2420 0.843E-01 0.566E-01
RMM: 2 -0.162670748944E+04 -0.64626E-01 -0.33541E-01 2891 0.310E-01 0.953E-01
RMM: 3 -0.162681039549E+04 -0.10291E+00 -0.53658E-02 2584 0.130E-01 0.191E+00
RMM: 4 -0.162692750914E+04 -0.11711E+00 -0.27760E-02 2481 0.966E-02 0.306E+00
RMM: 5 -0.162669119211E+04 0.23632E+00 -0.11800E-02 2473 0.667E-02 0.826E-01
RMM: 6 -0.162668591297E+04 0.52791E-02 -0.70357E-03 2516 0.491E-02 0.485E-01
RMM: 7 -0.162667911207E+04 0.68009E-02 -0.33591E-03 2470 0.346E-02 0.376E-01
RMM: 8 -0.162667737802E+04 0.17340E-02 -0.14888E-03 2436 0.252E-02 0.203E-01
RMM: 9 -0.162667813115E+04 -0.75313E-03 -0.12545E-03 2518 0.219E-02 0.194E-01
RMM: 10 -0.162668240471E+04 -0.42736E-02 -0.16204E-03 2680 0.192E-02 0.277E-01
RMM: 11 -0.162667719288E+04 0.52118E-02 -0.10314E-03 2610 0.165E-02 0.102E-01
RMM: 12 -0.162667693043E+04 0.26245E-03 -0.20820E-04 2318 0.960E-03 0.485E-02
RMM: 13 -0.162667690010E+04 0.30337E-04 -0.55908E-05 1890 0.463E-03 0.235E-02
RMM: 14 -0.162667689255E+04 0.75508E-05 -0.18384E-05 1490 0.257E-03
3244 T= 1430. E= -.14736121E+04 F= -.16266769E+04 E0= -.16266374E+04 EK= 0.53041E+02 SP= 0.10E+03 SK= 0.19E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162650962567E+04 0.16727E+00 -0.11641E+00 2420 0.789E-01 0.565E-01
RMM: 2 -0.162660430311E+04 -0.94677E-01 -0.30800E-01 2890 0.291E-01 0.151E+00
RMM: 3 -0.162663838740E+04 -0.34084E-01 -0.47596E-02 2578 0.124E-01 0.203E+00
RMM: 4 -0.162664808683E+04 -0.96994E-02 -0.37899E-02 2555 0.997E-02 0.143E+00
RMM: 5 -0.162667601840E+04 -0.27932E-01 -0.18273E-02 2486 0.736E-02 0.189E+00
RMM: 6 -0.162654316961E+04 0.13285E+00 -0.74054E-03 2479 0.502E-02 0.438E-01
RMM: 7 -0.162654252534E+04 0.64427E-03 -0.53670E-03 2551 0.399E-02 0.302E-01
RMM: 8 -0.162655068360E+04 -0.81583E-02 -0.33225E-03 2536 0.299E-02 0.412E-01
RMM: 9 -0.162654202842E+04 0.86552E-02 -0.20990E-03 2535 0.240E-02 0.229E-01
RMM: 10 -0.162654040949E+04 0.16189E-02 -0.10305E-03 2488 0.202E-02 0.137E-01
RMM: 11 -0.162654026624E+04 0.14325E-03 -0.48322E-04 2432 0.149E-02 0.880E-02
RMM: 12 -0.162654017321E+04 0.93029E-04 -0.15531E-04 2305 0.864E-03 0.557E-02
RMM: 13 -0.162654013028E+04 0.42924E-04 -0.53806E-05 1969 0.471E-03 0.287E-02
RMM: 14 -0.162654012102E+04 0.92665E-05 -0.21194E-05 1524 0.287E-03
3245 T= 1409. E= -.14736073E+04 F= -.16265401E+04 E0= -.16265090E+04 EK= 0.52255E+02 SP= 0.10E+03 SK= 0.15E+00
Information: wavefunction orthogonal band 1201 0.8996
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162737125779E+04 -0.83113E+00 -0.11123E+00 2420 0.761E-01 0.564E-01
RMM: 2 -0.162752354678E+04 -0.15229E+00 -0.30743E-01 2886 0.285E-01 0.210E+00
RMM: 3 -0.162744853654E+04 0.75010E-01 -0.48254E-02 2565 0.125E-01 0.145E+00
RMM: 4 -0.162747836170E+04 -0.29825E-01 -0.30410E-02 2533 0.953E-02 0.158E+00
RMM: 5 -0.162744418106E+04 0.34181E-01 -0.14044E-02 2469 0.705E-02 0.107E+00
RMM: 6 -0.162741416927E+04 0.30012E-01 -0.58993E-03 2524 0.411E-02 0.531E-01
RMM: 7 -0.162740442491E+04 0.97444E-02 -0.37348E-03 2494 0.360E-02 0.318E-01
RMM: 8 -0.162740803174E+04 -0.36068E-02 -0.26019E-03 2547 0.267E-02 0.319E-01
RMM: 9 -0.162740438602E+04 0.36457E-02 -0.19405E-03 2564 0.217E-02 0.240E-01
RMM: 10 -0.162740208299E+04 0.23030E-02 -0.10871E-03 2524 0.192E-02 0.131E-01
RMM: 11 -0.162740174584E+04 0.33714E-03 -0.41622E-04 2428 0.134E-02 0.812E-02
RMM: 12 -0.162740164612E+04 0.99724E-04 -0.13241E-04 2301 0.777E-03 0.438E-02
RMM: 13 -0.162740160606E+04 0.40059E-04 -0.44070E-05 1770 0.407E-03 0.252E-02
RMM: 14 -0.162740159462E+04 0.11442E-04 -0.15605E-05 1427 0.253E-03 0.151E-02
RMM: 15 -0.162740159334E+04 0.12759E-05 -0.68762E-06 1354 0.162E-03
3246 T= 1415. E= -.14736482E+04 F= -.16274016E+04 E0= -.16273788E+04 EK= 0.52504E+02 SP= 0.10E+03 SK= 0.12E+00
Information: wavefunction orthogonal band 1201 0.8973
Information: wavefunction orthogonal band 1209 0.8877
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162867327714E+04 -0.12717E+01 -0.11489E+00 2420 0.775E-01 0.604E-01
RMM: 2 -0.162874838693E+04 -0.75110E-01 -0.31340E-01 2895 0.288E-01 0.122E+00
RMM: 3 -0.162884565254E+04 -0.97266E-01 -0.49705E-02 2572 0.126E-01 0.235E+00
RMM: 4 -0.162895460103E+04 -0.10895E+00 -0.35052E-02 2552 0.996E-02 0.211E+00
RMM: 5 -0.162876536643E+04 0.18923E+00 -0.17339E-02 2490 0.728E-02 0.142E+00
RMM: 6 -0.162870793824E+04 0.57428E-01 -0.96498E-03 2509 0.562E-02 0.389E-01
RMM: 7 -0.162870583765E+04 0.21006E-02 -0.32563E-03 2465 0.356E-02 0.270E-01
RMM: 8 -0.162870603076E+04 -0.19312E-03 -0.14577E-03 2441 0.239E-02 0.214E-01
RMM: 9 -0.162870552571E+04 0.50505E-03 -0.12243E-03 2519 0.205E-02 0.170E-01
RMM: 10 -0.162870705556E+04 -0.15299E-02 -0.95581E-04 2557 0.177E-02 0.198E-01
RMM: 11 -0.162870568658E+04 0.13690E-02 -0.62694E-04 2520 0.129E-02 0.124E-01
RMM: 12 -0.162870496096E+04 0.72561E-03 -0.20505E-04 2336 0.909E-03 0.564E-02
RMM: 13 -0.162870489907E+04 0.61895E-04 -0.59317E-05 2011 0.497E-03 0.258E-02
RMM: 14 -0.162870489096E+04 0.81068E-05 -0.22496E-05 1545 0.279E-03
3247 T= 1436. E= -.14736970E+04 F= -.16287049E+04 E0= -.16286880E+04 EK= 0.53256E+02 SP= 0.10E+03 SK= 0.91E-01
Information: wavefunction orthogonal band 1207 0.8862
Information: wavefunction orthogonal band 1208 0.8937
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162973182592E+04 -0.10269E+01 -0.11822E+00 2420 0.799E-01 0.633E-01
RMM: 2 -0.162978784981E+04 -0.56024E-01 -0.29680E-01 2877 0.292E-01 0.822E-01
RMM: 3 -0.163005159018E+04 -0.26374E+00 -0.60040E-02 2543 0.135E-01 0.274E+00
RMM: 4 -0.162983466937E+04 0.21692E+00 -0.31047E-02 2450 0.107E-01 0.151E+00
RMM: 5 -0.162988559352E+04 -0.50924E-01 -0.15402E-02 2507 0.714E-02 0.214E+00
RMM: 6 -0.162976622535E+04 0.11937E+00 -0.75069E-03 2483 0.498E-02 0.451E-01
RMM: 7 -0.162976351888E+04 0.27065E-02 -0.34525E-03 2458 0.379E-02 0.343E-01
RMM: 8 -0.162976315328E+04 0.36560E-03 -0.14661E-03 2454 0.240E-02 0.209E-01
RMM: 9 -0.162976941550E+04 -0.62622E-02 -0.20352E-03 2632 0.217E-02 0.319E-01
RMM: 10 -0.162976355663E+04 0.58589E-02 -0.17983E-03 2654 0.207E-02 0.200E-01
RMM: 11 -0.162976246256E+04 0.10941E-02 -0.71218E-04 2488 0.170E-02 0.101E-01
RMM: 12 -0.162976230284E+04 0.15972E-03 -0.22178E-04 2319 0.101E-02 0.504E-02
RMM: 13 -0.162976226824E+04 0.34603E-04 -0.60761E-05 2036 0.496E-03 0.312E-02
RMM: 14 -0.162976224839E+04 0.19842E-04 -0.19876E-05 1503 0.283E-03 0.168E-02
RMM: 15 -0.162976224781E+04 0.58423E-06 -0.92489E-06 1381 0.189E-03
3248 T= 1451. E= -.14737439E+04 F= -.16297622E+04 E0= -.16297479E+04 EK= 0.53814E+02 SP= 0.10E+03 SK= 0.73E-01
Information: wavefunction orthogonal band 1202 0.8921
Information: wavefunction orthogonal band 1206 0.8988
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163002593531E+04 -0.26369E+00 -0.12187E+00 2420 0.819E-01 0.618E-01
RMM: 2 -0.163019438243E+04 -0.16845E+00 -0.28530E-01 2833 0.299E-01 0.225E+00
RMM: 3 -0.163010993827E+04 0.84444E-01 -0.52622E-02 2579 0.130E-01 0.150E+00
RMM: 4 -0.163032636978E+04 -0.21643E+00 -0.29710E-02 2538 0.937E-02 0.250E+00
RMM: 5 -0.163006083150E+04 0.26554E+00 -0.12810E-02 2464 0.673E-02 0.615E-01
RMM: 6 -0.163006311391E+04 -0.22824E-02 -0.74207E-03 2529 0.488E-02 0.488E-01
RMM: 7 -0.163005742848E+04 0.56854E-02 -0.33181E-03 2473 0.335E-02 0.338E-01
RMM: 8 -0.163005914769E+04 -0.17192E-02 -0.21323E-03 2510 0.270E-02 0.300E-01
RMM: 9 -0.163006038795E+04 -0.12403E-02 -0.21442E-03 2612 0.227E-02 0.309E-01
RMM: 10 -0.163005648057E+04 0.39074E-02 -0.16124E-03 2597 0.216E-02 0.200E-01
RMM: 11 -0.163005528497E+04 0.11956E-02 -0.51489E-04 2442 0.150E-02 0.701E-02
RMM: 12 -0.163005521094E+04 0.74028E-04 -0.13823E-04 2298 0.778E-03 0.343E-02
RMM: 13 -0.163005520030E+04 0.10643E-04 -0.49403E-05 1843 0.417E-03 0.245E-02
RMM: 14 -0.163005519539E+04 0.49094E-05 -0.18989E-05 1498 0.256E-03
3249 T= 1447. E= -.14737535E+04 F= -.16300552E+04 E0= -.16300400E+04 EK= 0.53686E+02 SP= 0.10E+03 SK= 0.59E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162951684395E+04 0.53836E+00 -0.12945E+00 2420 0.847E-01 0.651E-01
RMM: 2 -0.162960490888E+04 -0.88065E-01 -0.29140E-01 2829 0.308E-01 0.150E+00
RMM: 3 -0.162970295004E+04 -0.98041E-01 -0.56425E-02 2585 0.134E-01 0.250E+00
RMM: 4 -0.162978164310E+04 -0.78693E-01 -0.30834E-02 2532 0.986E-02 0.216E+00
RMM: 5 -0.162956028901E+04 0.22135E+00 -0.12179E-02 2453 0.651E-02 0.868E-01
RMM: 6 -0.162955454709E+04 0.57419E-02 -0.82540E-03 2517 0.519E-02 0.529E-01
RMM: 7 -0.162954962745E+04 0.49196E-02 -0.32621E-03 2458 0.349E-02 0.352E-01
RMM: 8 -0.162955021892E+04 -0.59146E-03 -0.19552E-03 2505 0.259E-02 0.268E-01
RMM: 9 -0.162955318042E+04 -0.29615E-02 -0.21639E-03 2626 0.218E-02 0.302E-01
RMM: 10 -0.162954804866E+04 0.51318E-02 -0.13987E-03 2569 0.211E-02 0.208E-01
RMM: 11 -0.162954764734E+04 0.40132E-03 -0.59849E-04 2472 0.158E-02 0.114E-01
RMM: 12 -0.162954745350E+04 0.19385E-03 -0.19170E-04 2304 0.926E-03 0.590E-02
RMM: 13 -0.162954739665E+04 0.56847E-04 -0.62849E-05 2049 0.516E-03 0.276E-02
RMM: 14 -0.162954738591E+04 0.10743E-04 -0.21706E-05 1542 0.285E-03 0.156E-02
RMM: 15 -0.162954738383E+04 0.20721E-05 -0.10134E-05 1377 0.187E-03
3250 T= 1424. E= -.14737277E+04 F= -.16295474E+04 E0= -.16295292E+04 EK= 0.52843E+02 SP= 0.10E+03 SK= 0.43E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162865358897E+04 0.89380E+00 -0.14705E+00 2420 0.895E-01 0.626E-01
RMM: 2 -0.162875401947E+04 -0.10043E+00 -0.34829E-01 2856 0.327E-01 0.137E+00
RMM: 3 -0.162880389893E+04 -0.49879E-01 -0.59993E-02 2589 0.139E-01 0.186E+00
RMM: 4 -0.162922005655E+04 -0.41616E+00 -0.48147E-02 2570 0.112E-01 0.413E+00
RMM: 5 -0.162871299235E+04 0.50706E+00 -0.23156E-02 2479 0.873E-02 0.106E+00
RMM: 6 -0.162870785222E+04 0.51401E-02 -0.14228E-02 2537 0.677E-02 0.685E-01
RMM: 7 -0.162869240668E+04 0.15446E-01 -0.44828E-03 2446 0.401E-02 0.346E-01
RMM: 8 -0.162869067125E+04 0.17354E-02 -0.22707E-03 2470 0.289E-02 0.235E-01
RMM: 9 -0.162869062409E+04 0.47160E-04 -0.15505E-03 2496 0.244E-02 0.212E-01
RMM: 10 -0.162869406060E+04 -0.34365E-02 -0.17083E-03 2613 0.214E-02 0.290E-01
RMM: 11 -0.162869058966E+04 0.34709E-02 -0.11474E-03 2597 0.172E-02 0.152E-01
RMM: 12 -0.162868977116E+04 0.81850E-03 -0.34034E-04 2387 0.114E-02 0.795E-02
RMM: 13 -0.162868960181E+04 0.16935E-03 -0.92551E-05 2232 0.625E-03 0.316E-02
RMM: 14 -0.162868957806E+04 0.23750E-04 -0.33403E-05 1643 0.320E-03 0.198E-02
RMM: 15 -0.162868957157E+04 0.64894E-05 -0.11162E-05 1379 0.201E-03
3251 T= 1395. E= -.14736728E+04 F= -.16286896E+04 E0= -.16286673E+04 EK= 0.51751E+02 SP= 0.10E+03 SK= 0.25E-01
Information: wavefunction orthogonal band 1208 0.8694
Information: wavefunction orthogonal band 1210 0.8883
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162819888220E+04 0.49070E+00 -0.14837E+00 2420 0.899E-01 0.590E-01
RMM: 2 -0.162833562652E+04 -0.13674E+00 -0.37609E-01 2882 0.326E-01 0.171E+00
RMM: 3 -0.162831261094E+04 0.23016E-01 -0.55862E-02 2625 0.135E-01 0.181E+00
RMM: 4 -0.162840667524E+04 -0.94064E-01 -0.44452E-02 2545 0.108E-01 0.226E+00
RMM: 5 -0.162846552674E+04 -0.58851E-01 -0.28629E-02 2550 0.885E-02 0.213E+00
RMM: 6 -0.162824463237E+04 0.22089E+00 -0.14333E-02 2517 0.675E-02 0.504E-01
RMM: 7 -0.162824007815E+04 0.45542E-02 -0.63309E-03 2529 0.453E-02 0.366E-01
RMM: 8 -0.162824853276E+04 -0.84546E-02 -0.40825E-03 2536 0.341E-02 0.516E-01
RMM: 9 -0.162823971439E+04 0.88184E-02 -0.30582E-03 2555 0.296E-02 0.298E-01
RMM: 10 -0.162823763725E+04 0.20771E-02 -0.15103E-03 2486 0.242E-02 0.192E-01
RMM: 11 -0.162823716664E+04 0.47061E-03 -0.61808E-04 2425 0.169E-02 0.104E-01
RMM: 12 -0.162823702652E+04 0.14012E-03 -0.21924E-04 2319 0.100E-02 0.693E-02
RMM: 13 -0.162823695731E+04 0.69211E-04 -0.75486E-05 2181 0.571E-03 0.327E-02
RMM: 14 -0.162823694446E+04 0.12851E-04 -0.28977E-05 1638 0.331E-03 0.205E-02
RMM: 15 -0.162823694103E+04 0.34266E-05 -0.11881E-05 1383 0.212E-03
3252 T= 1378. E= -.14736392E+04 F= -.16282369E+04 E0= -.16282109E+04 EK= 0.51136E+02 SP= 0.10E+03 SK= 0.88E-02
Information: wavefunction orthogonal band 1203 0.8950
Information: wavefunction orthogonal band 1205 0.8950
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162861545795E+04 -0.37851E+00 -0.12977E+00 2420 0.837E-01 0.575E-01
RMM: 2 -0.162885996469E+04 -0.24451E+00 -0.34145E-01 2868 0.308E-01 0.286E+00
RMM: 3 -0.162868057322E+04 0.17939E+00 -0.55014E-02 2557 0.136E-01 0.120E+00
RMM: 4 -0.162915983052E+04 -0.47926E+00 -0.47623E-02 2559 0.109E-01 0.353E+00
RMM: 5 -0.162867334089E+04 0.48649E+00 -0.24760E-02 2499 0.875E-02 0.752E-01
RMM: 6 -0.162865901332E+04 0.14328E-01 -0.10322E-02 2542 0.578E-02 0.540E-01
RMM: 7 -0.162865320417E+04 0.58091E-02 -0.40623E-03 2480 0.369E-02 0.383E-01
RMM: 8 -0.162865468553E+04 -0.14814E-02 -0.30757E-03 2551 0.303E-02 0.361E-01
RMM: 9 -0.162865362502E+04 0.10605E-02 -0.23653E-03 2577 0.253E-02 0.305E-01
RMM: 10 -0.162865003707E+04 0.35880E-02 -0.13367E-03 2533 0.208E-02 0.173E-01
RMM: 11 -0.162864959904E+04 0.43803E-03 -0.55662E-04 2449 0.152E-02 0.912E-02
RMM: 12 -0.162864940892E+04 0.19012E-03 -0.18675E-04 2350 0.883E-03 0.534E-02
RMM: 13 -0.162864932059E+04 0.88327E-04 -0.62406E-05 2058 0.489E-03 0.292E-02
RMM: 14 -0.162864930939E+04 0.11197E-04 -0.23478E-05 1573 0.297E-03 0.233E-02
RMM: 15 -0.162864930198E+04 0.74172E-05 -0.91165E-06 1376 0.186E-03
3253 T= 1387. E= -.14736503E+04 F= -.16286493E+04 E0= -.16286213E+04 EK= 0.51445E+02 SP= 0.10E+03 SK= 0.85E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162972515420E+04 -0.10758E+01 -0.12510E+00 2420 0.816E-01 0.615E-01
RMM: 2 -0.162983353380E+04 -0.10838E+00 -0.32177E-01 2887 0.298E-01 0.169E+00
RMM: 3 -0.162986438844E+04 -0.30855E-01 -0.52344E-02 2569 0.131E-01 0.205E+00
RMM: 4 -0.163046243911E+04 -0.59805E+00 -0.53760E-02 2562 0.115E-01 0.415E+00
RMM: 5 -0.162977607116E+04 0.68637E+00 -0.27934E-02 2507 0.942E-02 0.811E-01
RMM: 6 -0.162976783204E+04 0.82391E-02 -0.11290E-02 2520 0.618E-02 0.634E-01
RMM: 7 -0.162976096041E+04 0.68716E-02 -0.40140E-03 2465 0.384E-02 0.369E-01
RMM: 8 -0.162976616253E+04 -0.52021E-02 -0.31407E-03 2558 0.289E-02 0.375E-01
RMM: 9 -0.162975994441E+04 0.62181E-02 -0.20195E-03 2559 0.224E-02 0.232E-01
RMM: 10 -0.162975865604E+04 0.12884E-02 -0.11718E-03 2527 0.199E-02 0.180E-01
RMM: 11 -0.162975818423E+04 0.47181E-03 -0.62597E-04 2481 0.159E-02 0.117E-01
RMM: 12 -0.162975794894E+04 0.23529E-03 -0.24102E-04 2338 0.106E-02 0.648E-02
RMM: 13 -0.162975789390E+04 0.55037E-04 -0.71520E-05 2135 0.557E-03 0.354E-02
RMM: 14 -0.162975787259E+04 0.21314E-04 -0.27788E-05 1621 0.318E-03 0.191E-02
RMM: 15 -0.162975787629E+04 -0.37053E-05 -0.11577E-05 1381 0.202E-03
3254 T= 1416. E= -.14736857E+04 F= -.16297579E+04 E0= -.16297301E+04 EK= 0.52522E+02 SP= 0.10E+03 SK= 0.64E-03
Information: wavefunction orthogonal band 1210 0.8858
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163102136787E+04 -0.12635E+01 -0.14091E+00 2420 0.880E-01 0.722E-01
RMM: 2 -0.163106961232E+04 -0.48244E-01 -0.33439E-01 2877 0.312E-01 0.693E-01
RMM: 3 -0.163185744064E+04 -0.78783E+00 -0.89622E-02 2551 0.160E-01 0.478E+00
RMM: 4 -0.163155872040E+04 0.29872E+00 -0.53914E-02 2461 0.134E-01 0.393E+00
RMM: 5 -0.163109005767E+04 0.46866E+00 -0.22484E-02 2468 0.920E-02 0.110E+00
RMM: 6 -0.163106330914E+04 0.26749E-01 -0.11795E-02 2509 0.644E-02 0.617E-01
RMM: 7 -0.163106719188E+04 -0.38827E-02 -0.55167E-03 2480 0.433E-02 0.554E-01
RMM: 8 -0.163106506432E+04 0.21276E-02 -0.40902E-03 2558 0.333E-02 0.433E-01
RMM: 9 -0.163105897153E+04 0.60928E-02 -0.26919E-03 2567 0.257E-02 0.289E-01
RMM: 10 -0.163105729673E+04 0.16748E-02 -0.15839E-03 2524 0.237E-02 0.243E-01
RMM: 11 -0.163105628353E+04 0.10132E-02 -0.94816E-04 2490 0.200E-02 0.136E-01
RMM: 12 -0.163105602848E+04 0.25505E-03 -0.34535E-04 2422 0.123E-02 0.757E-02
RMM: 13 -0.163105592035E+04 0.10812E-03 -0.10531E-04 2294 0.682E-03 0.376E-02
RMM: 14 -0.163105591204E+04 0.83121E-05 -0.45844E-05 1805 0.404E-03
3255 T= 1452. E= -.14737266E+04 F= -.16310559E+04 E0= -.16310300E+04 EK= 0.53856E+02 SP= 0.10E+03 SK= 0.38E-02
Information: wavefunction orthogonal band 1209 0.8885
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163201472964E+04 -0.95881E+00 -0.14475E+00 2420 0.891E-01 0.712E-01
RMM: 2 -0.163207601786E+04 -0.61288E-01 -0.35043E-01 2869 0.319E-01 0.121E+00
RMM: 3 -0.163246308288E+04 -0.38707E+00 -0.78722E-02 2512 0.160E-01 0.410E+00
RMM: 4 -0.163245738466E+04 0.56982E-02 -0.71915E-02 2588 0.129E-01 0.323E+00
RMM: 5 -0.163243426089E+04 0.23124E-01 -0.44065E-02 2553 0.111E-01 0.288E+00
RMM: 6 -0.163206862169E+04 0.36564E+00 -0.22190E-02 2525 0.823E-02 0.752E-01
RMM: 7 -0.163205244178E+04 0.16180E-01 -0.98301E-03 2509 0.587E-02 0.336E-01
RMM: 8 -0.163205774870E+04 -0.53069E-02 -0.38203E-03 2480 0.349E-02 0.445E-01
RMM: 9 -0.163205409772E+04 0.36510E-02 -0.23455E-03 2487 0.264E-02 0.315E-01
RMM: 10 -0.163205130127E+04 0.27965E-02 -0.16270E-03 2511 0.245E-02 0.229E-01
RMM: 11 -0.163205101726E+04 0.28401E-03 -0.92449E-04 2478 0.196E-02 0.173E-01
RMM: 12 -0.163205050416E+04 0.51310E-03 -0.41962E-04 2443 0.138E-02 0.889E-02
RMM: 13 -0.163205040776E+04 0.96401E-04 -0.12765E-04 2302 0.758E-03 0.458E-02
RMM: 14 -0.163205039347E+04 0.14292E-04 -0.50565E-05 1872 0.431E-03 0.295E-02
RMM: 15 -0.163205038312E+04 0.10350E-04 -0.22946E-05 1555 0.281E-03 0.189E-02
RMM: 16 -0.163205037986E+04 0.32577E-05 -0.97255E-06 1376 0.192E-03
3256 T= 1481. E= -.14737510E+04 F= -.16320504E+04 E0= -.16320280E+04 EK= 0.54948E+02 SP= 0.10E+03 SK= 0.65E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163241735122E+04 -0.36697E+00 -0.14880E+00 2421 0.882E-01 0.679E-01
RMM: 2 -0.163248883467E+04 -0.71483E-01 -0.37983E-01 2877 0.329E-01 0.115E+00
RMM: 3 -0.163279492510E+04 -0.30609E+00 -0.73029E-02 2539 0.152E-01 0.348E+00
RMM: 4 -0.163301173195E+04 -0.21681E+00 -0.57578E-02 2518 0.130E-01 0.432E+00
RMM: 5 -0.163251786773E+04 0.49386E+00 -0.27858E-02 2478 0.982E-02 0.122E+00
RMM: 6 -0.163247107262E+04 0.46795E-01 -0.12875E-02 2494 0.691E-02 0.636E-01
RMM: 7 -0.163245870570E+04 0.12367E-01 -0.48934E-03 2458 0.430E-02 0.345E-01
RMM: 8 -0.163246744788E+04 -0.87422E-02 -0.36515E-03 2573 0.305E-02 0.423E-01
RMM: 9 -0.163245974949E+04 0.76984E-02 -0.24304E-03 2556 0.244E-02 0.266E-01
RMM: 10 -0.163245844589E+04 0.13036E-02 -0.14623E-03 2544 0.219E-02 0.207E-01
RMM: 11 -0.163245809055E+04 0.35534E-03 -0.79484E-04 2479 0.179E-02 0.162E-01
RMM: 12 -0.163245742305E+04 0.66750E-03 -0.37155E-04 2450 0.122E-02 0.823E-02
RMM: 13 -0.163245724667E+04 0.17638E-03 -0.97256E-05 2285 0.679E-03 0.296E-02
RMM: 14 -0.163245723891E+04 0.77535E-05 -0.30508E-05 1641 0.337E-03
3257 T= 1496. E= -.14737658E+04 F= -.16324572E+04 E0= -.16324393E+04 EK= 0.55481E+02 SP= 0.10E+03 SK= 0.76E-02
Information: wavefunction orthogonal band 1210 0.8882
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163211461596E+04 0.34263E+00 -0.14864E+00 2421 0.883E-01 0.672E-01
RMM: 2 -0.163228850721E+04 -0.17389E+00 -0.38641E-01 2888 0.331E-01 0.199E+00
RMM: 3 -0.163226240430E+04 0.26103E-01 -0.63050E-02 2570 0.143E-01 0.200E+00
RMM: 4 -0.163303256909E+04 -0.77016E+00 -0.74077E-02 2589 0.126E-01 0.454E+00
RMM: 5 -0.163224680863E+04 0.78576E+00 -0.45915E-02 2543 0.116E-01 0.186E+00
RMM: 6 -0.163215817454E+04 0.88634E-01 -0.17622E-02 2486 0.812E-02 0.462E-01
RMM: 7 -0.163216364400E+04 -0.54695E-02 -0.96523E-03 2583 0.496E-02 0.459E-01
RMM: 8 -0.163216789751E+04 -0.42535E-02 -0.55441E-03 2539 0.368E-02 0.479E-01
RMM: 9 -0.163215560640E+04 0.12291E-01 -0.25375E-03 2496 0.277E-02 0.196E-01
RMM: 10 -0.163215484913E+04 0.75727E-03 -0.11630E-03 2446 0.219E-02 0.153E-01
RMM: 11 -0.163215456398E+04 0.28515E-03 -0.53468E-04 2424 0.155E-02 0.929E-02
RMM: 12 -0.163215440478E+04 0.15920E-03 -0.18515E-04 2321 0.911E-03 0.555E-02
RMM: 13 -0.163215435897E+04 0.45803E-04 -0.83930E-05 2190 0.518E-03 0.350E-02
RMM: 14 -0.163215433150E+04 0.27476E-04 -0.30859E-05 1652 0.331E-03 0.179E-02
RMM: 15 -0.163215432688E+04 0.46148E-05 -0.12111E-05 1380 0.217E-03
3258 T= 1492. E= -.14737516E+04 F= -.16321543E+04 E0= -.16321413E+04 EK= 0.55338E+02 SP= 0.10E+03 SK= 0.82E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163125183163E+04 0.90250E+00 -0.15912E+00 2421 0.905E-01 0.598E-01
RMM: 2 -0.163136105816E+04 -0.10923E+00 -0.40987E-01 2889 0.340E-01 0.138E+00
RMM: 3 -0.163143532688E+04 -0.74269E-01 -0.64336E-02 2614 0.143E-01 0.225E+00
RMM: 4 -0.163178948700E+04 -0.35416E+00 -0.53024E-02 2546 0.118E-01 0.392E+00
RMM: 5 -0.163135278968E+04 0.43670E+00 -0.28235E-02 2506 0.947E-02 0.105E+00
RMM: 6 -0.163130738486E+04 0.45405E-01 -0.13272E-02 2492 0.669E-02 0.613E-01
RMM: 7 -0.163129741261E+04 0.99722E-02 -0.53689E-03 2493 0.424E-02 0.377E-01
RMM: 8 -0.163129613752E+04 0.12751E-02 -0.24625E-03 2462 0.303E-02 0.299E-01
RMM: 9 -0.163129917836E+04 -0.30408E-02 -0.21899E-03 2570 0.261E-02 0.368E-01
RMM: 10 -0.163129735143E+04 0.18269E-02 -0.17229E-03 2591 0.214E-02 0.260E-01
RMM: 11 -0.163129477877E+04 0.25727E-02 -0.78095E-04 2479 0.181E-02 0.121E-01
RMM: 12 -0.163129454802E+04 0.23076E-03 -0.28130E-04 2385 0.111E-02 0.684E-02
RMM: 13 -0.163129447797E+04 0.70046E-04 -0.81704E-05 2208 0.589E-03 0.328E-02
RMM: 14 -0.163129446678E+04 0.11187E-04 -0.34421E-05 1666 0.324E-03 0.233E-02
RMM: 15 -0.163129446181E+04 0.49727E-05 -0.15468E-05 1420 0.232E-03
3259 T= 1473. E= -.14737236E+04 F= -.16312945E+04 E0= -.16312856E+04 EK= 0.54658E+02 SP= 0.10E+03 SK= 0.10E-01
Information: wavefunction orthogonal band 1202 0.8920
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163018122668E+04 0.11132E+01 -0.15588E+00 2420 0.880E-01 0.582E-01
RMM: 2 -0.163026210664E+04 -0.80880E-01 -0.42615E-01 2924 0.337E-01 0.130E+00
RMM: 3 -0.163037330946E+04 -0.11120E+00 -0.60142E-02 2616 0.139E-01 0.240E+00
RMM: 4 -0.163026427268E+04 0.10904E+00 -0.20420E-02 2541 0.863E-02 0.951E-01
RMM: 5 -0.163025913952E+04 0.51332E-02 -0.91042E-03 2570 0.522E-02 0.104E+00
RMM: 6 -0.163023444877E+04 0.24691E-01 -0.60129E-03 2489 0.448E-02 0.562E-01
RMM: 7 -0.163023000821E+04 0.44406E-02 -0.29474E-03 2484 0.316E-02 0.389E-01
RMM: 8 -0.163022643604E+04 0.35722E-02 -0.15486E-03 2448 0.252E-02 0.217E-01
RMM: 9 -0.163022875746E+04 -0.23214E-02 -0.16975E-03 2603 0.231E-02 0.253E-01
RMM: 10 -0.163023024480E+04 -0.14873E-02 -0.19472E-03 2691 0.208E-02 0.292E-01
RMM: 11 -0.163022608578E+04 0.41590E-02 -0.98599E-04 2562 0.175E-02 0.113E-01
RMM: 12 -0.163022577329E+04 0.31248E-03 -0.24553E-04 2347 0.997E-03 0.606E-02
RMM: 13 -0.163022570093E+04 0.72360E-04 -0.68646E-05 2098 0.532E-03 0.284E-02
RMM: 14 -0.163022569170E+04 0.92285E-05 -0.28598E-05 1625 0.290E-03
3260 T= 1450. E= -.14737050E+04 F= -.16302257E+04 E0= -.16302194E+04 EK= 0.53781E+02 SP= 0.10E+03 SK= 0.15E-01
Information: wavefunction orthogonal band 1210 0.8618
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162917561588E+04 0.10501E+01 -0.14512E+00 2420 0.841E-01 0.553E-01
RMM: 2 -0.162928484122E+04 -0.10923E+00 -0.41407E-01 2911 0.328E-01 0.150E+00
RMM: 3 -0.162929818568E+04 -0.13344E-01 -0.57088E-02 2616 0.135E-01 0.178E+00
RMM: 4 -0.162968205278E+04 -0.38387E+00 -0.46613E-02 2622 0.103E-01 0.306E+00
RMM: 5 -0.162929667410E+04 0.38538E+00 -0.31487E-02 2541 0.929E-02 0.165E+00
RMM: 6 -0.162922396273E+04 0.72711E-01 -0.13479E-02 2479 0.691E-02 0.490E-01
RMM: 7 -0.162922058888E+04 0.33738E-02 -0.64898E-03 2548 0.437E-02 0.283E-01
RMM: 8 -0.162922608484E+04 -0.54960E-02 -0.27875E-03 2508 0.293E-02 0.365E-01
RMM: 9 -0.162922205749E+04 0.40273E-02 -0.20804E-03 2541 0.233E-02 0.260E-01
RMM: 10 -0.162921908440E+04 0.29731E-02 -0.11929E-03 2504 0.211E-02 0.138E-01
RMM: 11 -0.162921885845E+04 0.22595E-03 -0.50727E-04 2437 0.150E-02 0.113E-01
RMM: 12 -0.162921870238E+04 0.15606E-03 -0.18315E-04 2306 0.926E-03 0.619E-02
RMM: 13 -0.162921865297E+04 0.49411E-04 -0.61952E-05 2046 0.507E-03 0.253E-02
RMM: 14 -0.162921864537E+04 0.75985E-05 -0.22133E-05 1533 0.287E-03
3261 T= 1429. E= -.14736978E+04 F= -.16292186E+04 E0= -.16292113E+04 EK= 0.52996E+02 SP= 0.10E+03 SK= 0.24E-01
Information: wavefunction orthogonal band 1207 0.8910
Information: wavefunction orthogonal band 1209 0.8873
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162837680487E+04 0.84185E+00 -0.14915E+00 2420 0.862E-01 0.599E-01
RMM: 2 -0.162850527131E+04 -0.12847E+00 -0.40585E-01 2904 0.332E-01 0.178E+00
RMM: 3 -0.162848378928E+04 0.21482E-01 -0.58163E-02 2625 0.136E-01 0.172E+00
RMM: 4 -0.162900694303E+04 -0.52315E+00 -0.52876E-02 2534 0.117E-01 0.371E+00
RMM: 5 -0.162845934920E+04 0.54759E+00 -0.28075E-02 2501 0.941E-02 0.100E+00
RMM: 6 -0.162842945172E+04 0.29897E-01 -0.11843E-02 2503 0.638E-02 0.486E-01
RMM: 7 -0.162842188876E+04 0.75630E-02 -0.44886E-03 2459 0.399E-02 0.360E-01
RMM: 8 -0.162843016894E+04 -0.82802E-02 -0.40503E-03 2571 0.324E-02 0.531E-01
RMM: 9 -0.162842096297E+04 0.92060E-02 -0.27410E-03 2569 0.278E-02 0.268E-01
RMM: 10 -0.162841970067E+04 0.12623E-02 -0.14708E-03 2520 0.222E-02 0.181E-01
RMM: 11 -0.162841890897E+04 0.79171E-03 -0.68945E-04 2473 0.163E-02 0.110E-01
RMM: 12 -0.162841862978E+04 0.27918E-03 -0.24816E-04 2333 0.105E-02 0.676E-02
RMM: 13 -0.162841855726E+04 0.72521E-04 -0.72722E-05 2115 0.574E-03 0.277E-02
RMM: 14 -0.162841854787E+04 0.93946E-05 -0.25540E-05 1598 0.301E-03
3262 T= 1415. E= -.14736814E+04 F= -.16284185E+04 E0= -.16284064E+04 EK= 0.52487E+02 SP= 0.10E+03 SK= 0.39E-01
Information: wavefunction orthogonal band 1204 0.8887
Information: wavefunction orthogonal band 1205 0.8852
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162796877270E+04 0.44978E+00 -0.14809E+00 2420 0.883E-01 0.658E-01
RMM: 2 -0.162803920490E+04 -0.70432E-01 -0.36353E-01 2879 0.327E-01 0.111E+00
RMM: 3 -0.162825338602E+04 -0.21418E+00 -0.62283E-02 2581 0.140E-01 0.305E+00
RMM: 4 -0.162861575236E+04 -0.36237E+00 -0.60439E-02 2511 0.129E-01 0.424E+00
RMM: 5 -0.162809123378E+04 0.52452E+00 -0.32010E-02 2507 0.101E-01 0.113E+00
RMM: 6 -0.162801294030E+04 0.78293E-01 -0.13620E-02 2505 0.675E-02 0.433E-01
RMM: 7 -0.162801142071E+04 0.15196E-02 -0.64243E-03 2499 0.464E-02 0.423E-01
RMM: 8 -0.162801345538E+04 -0.20347E-02 -0.34773E-03 2498 0.330E-02 0.466E-01
RMM: 9 -0.162801053500E+04 0.29204E-02 -0.23835E-03 2524 0.266E-02 0.369E-01
RMM: 10 -0.162800670777E+04 0.38272E-02 -0.15629E-03 2514 0.241E-02 0.185E-01
RMM: 11 -0.162800627954E+04 0.42823E-03 -0.76864E-04 2438 0.186E-02 0.109E-01
RMM: 12 -0.162800614153E+04 0.13801E-03 -0.27094E-04 2338 0.113E-02 0.656E-02
RMM: 13 -0.162800610274E+04 0.38790E-04 -0.84066E-05 2195 0.581E-03 0.358E-02
RMM: 14 -0.162800607951E+04 0.23230E-04 -0.31744E-05 1644 0.324E-03 0.191E-02
RMM: 15 -0.162800607829E+04 0.12219E-05 -0.11863E-05 1381 0.209E-03
3263 T= 1413. E= -.14736737E+04 F= -.16280061E+04 E0= -.16279883E+04 EK= 0.52428E+02 SP= 0.10E+03 SK= 0.60E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162804103635E+04 -0.34957E-01 -0.14563E+00 2420 0.871E-01 0.607E-01
RMM: 2 -0.162809008063E+04 -0.49044E-01 -0.35961E-01 2873 0.326E-01 0.749E-01
RMM: 3 -0.162843982921E+04 -0.34975E+00 -0.69367E-02 2556 0.147E-01 0.315E+00
RMM: 4 -0.162850631781E+04 -0.66489E-01 -0.47540E-02 2535 0.115E-01 0.423E+00
RMM: 5 -0.162815387564E+04 0.35244E+00 -0.24164E-02 2488 0.893E-02 0.124E+00
RMM: 6 -0.162808463103E+04 0.69245E-01 -0.10577E-02 2504 0.625E-02 0.476E-01
RMM: 7 -0.162808203245E+04 0.25986E-02 -0.67941E-03 2536 0.443E-02 0.375E-01
RMM: 8 -0.162808475690E+04 -0.27245E-02 -0.24702E-03 2457 0.298E-02 0.332E-01
RMM: 9 -0.162808183940E+04 0.29175E-02 -0.18357E-03 2533 0.218E-02 0.280E-01
RMM: 10 -0.162807915886E+04 0.26805E-02 -0.13070E-03 2540 0.218E-02 0.186E-01
RMM: 11 -0.162807874063E+04 0.41823E-03 -0.73095E-04 2489 0.177E-02 0.120E-01
RMM: 12 -0.162807856793E+04 0.17270E-03 -0.25458E-04 2361 0.107E-02 0.772E-02
RMM: 13 -0.162807849189E+04 0.76044E-04 -0.79621E-05 2212 0.595E-03 0.283E-02
RMM: 14 -0.162807848388E+04 0.80016E-05 -0.28825E-05 1620 0.300E-03
3264 T= 1426. E= -.14736824E+04 F= -.16280785E+04 E0= -.16280581E+04 EK= 0.52915E+02 SP= 0.10E+03 SK= 0.84E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162849296127E+04 -0.41447E+00 -0.14775E+00 2420 0.872E-01 0.600E-01
RMM: 2 -0.162853916515E+04 -0.46204E-01 -0.38021E-01 2898 0.331E-01 0.502E-01
RMM: 3 -0.162905911769E+04 -0.51995E+00 -0.77502E-02 2579 0.148E-01 0.322E+00
RMM: 4 -0.162861633158E+04 0.44279E+00 -0.44482E-02 2454 0.120E-01 0.167E+00
RMM: 5 -0.162853762015E+04 0.78711E-01 -0.15047E-02 2460 0.778E-02 0.496E-01
RMM: 6 -0.162855302129E+04 -0.15401E-01 -0.79659E-03 2607 0.452E-02 0.930E-01
RMM: 7 -0.162854730077E+04 0.57205E-02 -0.32513E-03 2523 0.290E-02 0.711E-01
RMM: 8 -0.162854188949E+04 0.54113E-02 -0.34848E-03 2612 0.304E-02 0.417E-01
RMM: 9 -0.162853522402E+04 0.66655E-02 -0.23434E-03 2583 0.248E-02 0.251E-01
RMM: 10 -0.162853341888E+04 0.18051E-02 -0.12990E-03 2524 0.218E-02 0.187E-01
RMM: 11 -0.162853320434E+04 0.21454E-03 -0.69736E-04 2486 0.171E-02 0.128E-01
RMM: 12 -0.162853290925E+04 0.29509E-03 -0.28713E-04 2384 0.114E-02 0.665E-02
RMM: 13 -0.162853284086E+04 0.68386E-04 -0.80566E-05 2252 0.618E-03 0.336E-02
RMM: 14 -0.162853282553E+04 0.15329E-04 -0.24027E-05 1568 0.321E-03 0.204E-02
RMM: 15 -0.162853282175E+04 0.37845E-05 -0.95080E-06 1375 0.193E-03
3265 T= 1451. E= -.14737118E+04 F= -.16285328E+04 E0= -.16285148E+04 EK= 0.53834E+02 SP= 0.10E+03 SK= 0.10E+00
Information: wavefunction orthogonal band 1201 0.8848
Information: wavefunction orthogonal band 1210 0.8949
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162901261571E+04 -0.47979E+00 -0.15433E+00 2420 0.902E-01 0.641E-01
RMM: 2 -0.162905601936E+04 -0.43404E-01 -0.37724E-01 2889 0.337E-01 0.632E-01
RMM: 3 -0.162980038030E+04 -0.74436E+00 -0.88001E-02 2577 0.159E-01 0.524E+00
RMM: 4 -0.162928735115E+04 0.51303E+00 -0.50837E-02 2467 0.127E-01 0.201E+00
RMM: 5 -0.162919326827E+04 0.94083E-01 -0.24117E-02 2513 0.886E-02 0.213E+00
RMM: 6 -0.162905515033E+04 0.13812E+00 -0.14583E-02 2505 0.678E-02 0.448E-01
RMM: 7 -0.162905738372E+04 -0.22334E-02 -0.68433E-03 2515 0.477E-02 0.419E-01
RMM: 8 -0.162906274294E+04 -0.53592E-02 -0.36665E-03 2502 0.334E-02 0.453E-01
RMM: 9 -0.162905401904E+04 0.87239E-02 -0.17609E-03 2493 0.227E-02 0.225E-01
RMM: 10 -0.162905311998E+04 0.89906E-03 -0.12647E-03 2511 0.210E-02 0.182E-01
RMM: 11 -0.162905262751E+04 0.49248E-03 -0.74203E-04 2490 0.173E-02 0.117E-01
RMM: 12 -0.162905243263E+04 0.19488E-03 -0.26564E-04 2376 0.109E-02 0.833E-02
RMM: 13 -0.162905231343E+04 0.11920E-03 -0.94961E-05 2273 0.626E-03 0.372E-02
RMM: 14 -0.162905229199E+04 0.21434E-04 -0.35457E-05 1681 0.349E-03 0.196E-02
RMM: 15 -0.162905229059E+04 0.14034E-05 -0.15008E-05 1414 0.228E-03
3266 T= 1479. E= -.14737324E+04 F= -.16290523E+04 E0= -.16290409E+04 EK= 0.54879E+02 SP= 0.10E+03 SK= 0.12E+00
Information: wavefunction orthogonal band 1204 0.8940
Information: wavefunction orthogonal band 1208 0.8928
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162932176112E+04 -0.26947E+00 -0.15772E+00 2421 0.921E-01 0.647E-01
RMM: 2 -0.162942167155E+04 -0.99910E-01 -0.37245E-01 2865 0.342E-01 0.156E+00
RMM: 3 -0.162950037673E+04 -0.78705E-01 -0.62230E-02 2632 0.140E-01 0.240E+00
RMM: 4 -0.162943199986E+04 0.68377E-01 -0.28987E-02 2493 0.994E-02 0.157E+00
RMM: 5 -0.162942661329E+04 0.53866E-02 -0.13977E-02 2480 0.696E-02 0.121E+00
RMM: 6 -0.162937270588E+04 0.53907E-01 -0.70952E-03 2557 0.442E-02 0.520E-01
RMM: 7 -0.162936261357E+04 0.10092E-01 -0.38645E-03 2491 0.370E-02 0.369E-01
RMM: 8 -0.162936323719E+04 -0.62361E-03 -0.21692E-03 2478 0.280E-02 0.297E-01
RMM: 9 -0.162936717910E+04 -0.39419E-02 -0.26933E-03 2648 0.256E-02 0.388E-01
RMM: 10 -0.162936129197E+04 0.58871E-02 -0.20702E-03 2625 0.244E-02 0.198E-01
RMM: 11 -0.162936059855E+04 0.69342E-03 -0.84852E-04 2489 0.180E-02 0.131E-01
RMM: 12 -0.162936023177E+04 0.36678E-03 -0.28159E-04 2369 0.109E-02 0.670E-02
RMM: 13 -0.162936012726E+04 0.10451E-03 -0.80937E-05 2221 0.589E-03 0.296E-02
RMM: 14 -0.162936011921E+04 0.80504E-05 -0.26824E-05 1611 0.318E-03
3267 T= 1503. E= -.14737320E+04 F= -.16293601E+04 E0= -.16293579E+04 EK= 0.55762E+02 SP= 0.10E+03 SK= 0.12E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162940505036E+04 -0.44923E-01 -0.15855E+00 2420 0.923E-01 0.634E-01
RMM: 2 -0.162956735532E+04 -0.16230E+00 -0.37900E-01 2853 0.345E-01 0.212E+00
RMM: 3 -0.162952706944E+04 0.40286E-01 -0.63402E-02 2615 0.142E-01 0.188E+00
RMM: 4 -0.162962160695E+04 -0.94538E-01 -0.44886E-02 2589 0.106E-01 0.164E+00
RMM: 5 -0.162960618487E+04 0.15422E-01 -0.22528E-02 2490 0.781E-02 0.214E+00
RMM: 6 -0.162944896452E+04 0.15722E+00 -0.14066E-02 2535 0.649E-02 0.566E-01
RMM: 7 -0.162944810448E+04 0.86004E-03 -0.66570E-03 2541 0.448E-02 0.352E-01
RMM: 8 -0.162945948244E+04 -0.11378E-01 -0.50061E-03 2576 0.344E-02 0.541E-01
RMM: 9 -0.162944560634E+04 0.13876E-01 -0.35638E-03 2575 0.315E-02 0.268E-01
RMM: 10 -0.162944397186E+04 0.16345E-02 -0.14554E-03 2468 0.244E-02 0.178E-01
RMM: 11 -0.162944382218E+04 0.14968E-03 -0.71800E-04 2445 0.177E-02 0.134E-01
RMM: 12 -0.162944351584E+04 0.30634E-03 -0.26145E-04 2360 0.111E-02 0.476E-02
RMM: 13 -0.162944348509E+04 0.30741E-04 -0.77874E-05 2228 0.563E-03 0.314E-02
RMM: 14 -0.162944347286E+04 0.12237E-04 -0.30041E-05 1658 0.325E-03 0.261E-02
RMM: 15 -0.162944346219E+04 0.10669E-04 -0.13111E-05 1394 0.222E-03 0.152E-02
RMM: 16 -0.162944346048E+04 0.17080E-05 -0.64606E-06 1370 0.159E-03
3268 T= 1521. E= -.14737135E+04 F= -.16294435E+04 E0= -.16294509E+04 EK= 0.56443E+02 SP= 0.99E+02 SK= 0.12E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162953850343E+04 -0.95041E-01 -0.16332E+00 2420 0.922E-01 0.640E-01
RMM: 2 -0.162971150791E+04 -0.17300E+00 -0.42017E-01 2879 0.350E-01 0.198E+00
RMM: 3 -0.162966412605E+04 0.47382E-01 -0.64082E-02 2602 0.143E-01 0.193E+00
RMM: 4 -0.162986910468E+04 -0.20498E+00 -0.57185E-02 2581 0.116E-01 0.224E+00
RMM: 5 -0.162980649074E+04 0.62614E-01 -0.33245E-02 2541 0.930E-02 0.228E+00
RMM: 6 -0.162958796127E+04 0.21853E+00 -0.17681E-02 2522 0.731E-02 0.522E-01
RMM: 7 -0.162958543409E+04 0.25272E-02 -0.81003E-03 2562 0.475E-02 0.394E-01
RMM: 8 -0.162959490879E+04 -0.94747E-02 -0.52035E-03 2534 0.372E-02 0.592E-01
RMM: 9 -0.162958218109E+04 0.12728E-01 -0.29509E-03 2520 0.305E-02 0.246E-01
RMM: 10 -0.162958140053E+04 0.78056E-03 -0.15324E-03 2491 0.242E-02 0.156E-01
RMM: 11 -0.162958138704E+04 0.13490E-04 -0.73809E-04 2457 0.177E-02 0.129E-01
RMM: 12 -0.162958099456E+04 0.39248E-03 -0.30021E-04 2419 0.111E-02 0.673E-02
RMM: 13 -0.162958084374E+04 0.15082E-03 -0.90368E-05 2277 0.625E-03 0.267E-02
RMM: 14 -0.162958083047E+04 0.13269E-04 -0.34700E-05 1686 0.344E-03 0.210E-02
RMM: 15 -0.162958082610E+04 0.43718E-05 -0.15125E-05 1427 0.231E-03
3269 T= 1541. E= -.14736891E+04 F= -.16295808E+04 E0= -.16295942E+04 EK= 0.57172E+02 SP= 0.99E+02 SK= 0.10E+00
Information: wavefunction orthogonal band 1208 0.8887
Information: wavefunction orthogonal band 1209 0.8697
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163010376776E+04 -0.52294E+00 -0.15414E+00 2421 0.898E-01 0.634E-01
RMM: 2 -0.163028855601E+04 -0.18479E+00 -0.40370E-01 2885 0.340E-01 0.241E+00
RMM: 3 -0.163021607428E+04 0.72482E-01 -0.63693E-02 2585 0.144E-01 0.170E+00
RMM: 4 -0.163031295770E+04 -0.96883E-01 -0.30110E-02 2616 0.945E-02 0.176E+00
RMM: 5 -0.163017275273E+04 0.14020E+00 -0.13166E-02 2465 0.634E-02 0.936E-01
RMM: 6 -0.163015659727E+04 0.16155E-01 -0.95621E-03 2538 0.518E-02 0.532E-01
RMM: 7 -0.163014679293E+04 0.98043E-02 -0.38727E-03 2465 0.379E-02 0.382E-01
RMM: 8 -0.163014580987E+04 0.98306E-03 -0.20533E-03 2459 0.284E-02 0.230E-01
RMM: 9 -0.163015121020E+04 -0.54003E-02 -0.22825E-03 2603 0.246E-02 0.358E-01
RMM: 10 -0.163014691815E+04 0.42920E-02 -0.16916E-03 2607 0.207E-02 0.261E-01
RMM: 11 -0.163014492421E+04 0.19939E-02 -0.77986E-04 2503 0.172E-02 0.102E-01
RMM: 12 -0.163014475056E+04 0.17366E-03 -0.23876E-04 2321 0.997E-03 0.609E-02
RMM: 13 -0.163014465666E+04 0.93902E-04 -0.76300E-05 2140 0.545E-03 0.287E-02
RMM: 14 -0.163014464749E+04 0.91637E-05 -0.26731E-05 1606 0.305E-03
3270 T= 1571. E= -.14736871E+04 F= -.16301446E+04 E0= -.16301584E+04 EK= 0.58275E+02 SP= 0.98E+02 SK= 0.86E-01
Information: wavefunction orthogonal band 1202 0.8705
Information: wavefunction orthogonal band 1205 0.8780
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163123996025E+04 -0.10953E+01 -0.14076E+00 2421 0.866E-01 0.613E-01
RMM: 2 -0.163127618243E+04 -0.36222E-01 -0.35116E-01 2883 0.319E-01 0.475E-01
RMM: 3 -0.163164147487E+04 -0.36529E+00 -0.78308E-02 2575 0.152E-01 0.274E+00
RMM: 4 -0.163140792629E+04 0.23355E+00 -0.31279E-02 2516 0.995E-02 0.272E+00
RMM: 5 -0.163132867803E+04 0.79248E-01 -0.22192E-02 2505 0.841E-02 0.128E+00
RMM: 6 -0.163129296882E+04 0.35709E-01 -0.86466E-03 2511 0.512E-02 0.601E-01
RMM: 7 -0.163128285159E+04 0.10117E-01 -0.46755E-03 2498 0.390E-02 0.450E-01
RMM: 8 -0.163128404849E+04 -0.11969E-02 -0.33596E-03 2551 0.301E-02 0.440E-01
RMM: 9 -0.163127743851E+04 0.66100E-02 -0.23422E-03 2554 0.260E-02 0.215E-01
RMM: 10 -0.163127685369E+04 0.58482E-03 -0.12340E-03 2499 0.215E-02 0.179E-01
RMM: 11 -0.163127643794E+04 0.41576E-03 -0.77950E-04 2493 0.175E-02 0.132E-01
RMM: 12 -0.163127612556E+04 0.31238E-03 -0.27767E-04 2383 0.114E-02 0.695E-02
RMM: 13 -0.163127605696E+04 0.68601E-04 -0.82960E-05 2217 0.606E-03 0.316E-02
RMM: 14 -0.163127605053E+04 0.64309E-05 -0.27917E-05 1606 0.316E-03
3271 T= 1614. E= -.14737082E+04 F= -.16312761E+04 E0= -.16312853E+04 EK= 0.59866E+02 SP= 0.98E+02 SK= 0.59E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163273628330E+04 -0.14602E+01 -0.13744E+00 2420 0.853E-01 0.653E-01
RMM: 2 -0.163299140095E+04 -0.25512E+00 -0.35337E-01 2874 0.315E-01 0.268E+00
RMM: 3 -0.163281405009E+04 0.17735E+00 -0.58180E-02 2576 0.137E-01 0.146E+00
RMM: 4 -0.163293780117E+04 -0.12375E+00 -0.55024E-02 2575 0.116E-01 0.163E+00
RMM: 5 -0.163287231713E+04 0.65484E-01 -0.23468E-02 2484 0.848E-02 0.149E+00
RMM: 6 -0.163278589303E+04 0.86424E-01 -0.85132E-03 2473 0.506E-02 0.694E-01
RMM: 7 -0.163277727951E+04 0.86135E-02 -0.62905E-03 2550 0.429E-02 0.411E-01
RMM: 8 -0.163277975682E+04 -0.24773E-02 -0.39517E-03 2546 0.321E-02 0.525E-01
RMM: 9 -0.163277254272E+04 0.72141E-02 -0.21406E-03 2499 0.276E-02 0.184E-01
RMM: 10 -0.163277273193E+04 -0.18921E-03 -0.12595E-03 2486 0.224E-02 0.177E-01
RMM: 11 -0.163277220460E+04 0.52733E-03 -0.50090E-04 2433 0.151E-02 0.981E-02
RMM: 12 -0.163277209292E+04 0.11168E-03 -0.17388E-04 2302 0.865E-03 0.509E-02
RMM: 13 -0.163277204596E+04 0.46958E-04 -0.63361E-05 2067 0.495E-03 0.266E-02
RMM: 14 -0.163277203608E+04 0.98768E-05 -0.24739E-05 1584 0.300E-03
3272 T= 1663. E= -.14737528E+04 F= -.16327720E+04 E0= -.16327749E+04 EK= 0.61697E+02 SP= 0.97E+02 SK= 0.27E-01
Information: wavefunction orthogonal band 1210 0.8939
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163409476230E+04 -0.13227E+01 -0.13718E+00 2420 0.846E-01 0.650E-01
RMM: 2 -0.163415391420E+04 -0.59152E-01 -0.37673E-01 2909 0.313E-01 0.901E-01
RMM: 3 -0.163457792681E+04 -0.42401E+00 -0.71351E-02 2553 0.148E-01 0.393E+00
RMM: 4 -0.163435381172E+04 0.22412E+00 -0.54422E-02 2499 0.126E-01 0.317E+00
RMM: 5 -0.163440593258E+04 -0.52121E-01 -0.36669E-02 2542 0.103E-01 0.206E+00
RMM: 6 -0.163414658740E+04 0.25935E+00 -0.13909E-02 2476 0.678E-02 0.611E-01
RMM: 7 -0.163413691709E+04 0.96703E-02 -0.84514E-03 2527 0.501E-02 0.338E-01
RMM: 8 -0.163415140789E+04 -0.14491E-01 -0.54256E-03 2557 0.363E-02 0.560E-01
RMM: 9 -0.163413514859E+04 0.16259E-01 -0.30326E-03 2525 0.292E-02 0.253E-01
RMM: 10 -0.163413383080E+04 0.13178E-02 -0.13640E-03 2470 0.231E-02 0.182E-01
RMM: 11 -0.163413364535E+04 0.18544E-03 -0.74126E-04 2445 0.179E-02 0.133E-01
RMM: 12 -0.163413345997E+04 0.18539E-03 -0.29710E-04 2355 0.117E-02 0.727E-02
RMM: 13 -0.163413339129E+04 0.68671E-04 -0.96658E-05 2255 0.644E-03 0.335E-02
RMM: 14 -0.163413338334E+04 0.79523E-05 -0.35502E-05 1667 0.343E-03
3273 T= 1705. E= -.14737910E+04 F= -.16341334E+04 E0= -.16341298E+04 EK= 0.63243E+02 SP= 0.97E+02 SK= 0.41E-02
Information: wavefunction orthogonal band 1207 0.8968
Information: wavefunction orthogonal band 1208 0.8824
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163482709131E+04 -0.69370E+00 -0.14033E+00 2420 0.859E-01 0.670E-01
RMM: 2 -0.163486383412E+04 -0.36743E-01 -0.37409E-01 2911 0.317E-01 0.409E-01
RMM: 3 -0.163611664636E+04 -0.12528E+01 -0.10137E-01 2557 0.169E-01 0.650E+00
RMM: 4 -0.163493698720E+04 0.11797E+01 -0.46363E-02 2440 0.129E-01 0.126E+00
RMM: 5 -0.163498582774E+04 -0.48841E-01 -0.22603E-02 2543 0.845E-02 0.178E+00
RMM: 6 -0.163487596207E+04 0.10987E+00 -0.12177E-02 2500 0.600E-02 0.715E-01
RMM: 7 -0.163487152924E+04 0.44328E-02 -0.71577E-03 2517 0.477E-02 0.447E-01
RMM: 8 -0.163487115764E+04 0.37160E-03 -0.28083E-03 2449 0.327E-02 0.354E-01
RMM: 9 -0.163487202417E+04 -0.86653E-03 -0.26163E-03 2578 0.245E-02 0.330E-01
RMM: 10 -0.163486651237E+04 0.55118E-02 -0.19601E-03 2582 0.233E-02 0.191E-01
RMM: 11 -0.163486584296E+04 0.66941E-03 -0.79958E-04 2455 0.184E-02 0.106E-01
RMM: 12 -0.163486579967E+04 0.43289E-04 -0.30820E-04 2413 0.117E-02 0.827E-02
RMM: 13 -0.163486562377E+04 0.17589E-03 -0.10699E-04 2291 0.663E-03 0.437E-02
RMM: 14 -0.163486558529E+04 0.38485E-04 -0.36493E-05 1690 0.375E-03 0.197E-02
RMM: 15 -0.163486558390E+04 0.13934E-05 -0.12499E-05 1398 0.217E-03
3274 T= 1724. E= -.14738127E+04 F= -.16348656E+04 E0= -.16348550E+04 EK= 0.63967E+02 SP= 0.97E+02 SK= 0.30E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163465330648E+04 0.21228E+00 -0.15273E+00 2420 0.885E-01 0.663E-01
RMM: 2 -0.163474196358E+04 -0.88657E-01 -0.40648E-01 2902 0.332E-01 0.131E+00
RMM: 3 -0.163490886194E+04 -0.16690E+00 -0.65288E-02 2595 0.143E-01 0.281E+00
RMM: 4 -0.163525919643E+04 -0.35033E+00 -0.54891E-02 2488 0.126E-01 0.429E+00
RMM: 5 -0.163473289304E+04 0.52630E+00 -0.28017E-02 2489 0.978E-02 0.878E-01
RMM: 6 -0.163471042535E+04 0.22468E-01 -0.10412E-02 2484 0.631E-02 0.561E-01
RMM: 7 -0.163469716954E+04 0.13256E-01 -0.47739E-03 2481 0.403E-02 0.377E-01
RMM: 8 -0.163470117259E+04 -0.40031E-02 -0.28785E-03 2505 0.310E-02 0.408E-01
RMM: 9 -0.163469969330E+04 0.14793E-02 -0.25378E-03 2577 0.256E-02 0.308E-01
RMM: 10 -0.163469633510E+04 0.33582E-02 -0.17128E-03 2576 0.227E-02 0.213E-01
RMM: 11 -0.163469561310E+04 0.72200E-03 -0.75817E-04 2467 0.178E-02 0.125E-01
RMM: 12 -0.163469532014E+04 0.29296E-03 -0.30150E-04 2408 0.112E-02 0.762E-02
RMM: 13 -0.163469518337E+04 0.13677E-03 -0.94327E-05 2267 0.643E-03 0.319E-02
RMM: 14 -0.163469517348E+04 0.98955E-05 -0.37676E-05 1710 0.345E-03
3275 T= 1714. E= -.14738115E+04 F= -.16346952E+04 E0= -.16346774E+04 EK= 0.63577E+02 SP= 0.97E+02 SK= 0.31E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163360227318E+04 0.10929E+01 -0.15627E+00 2420 0.890E-01 0.642E-01
RMM: 2 -0.163370297451E+04 -0.10070E+00 -0.41760E-01 2912 0.337E-01 0.119E+00
RMM: 3 -0.163379403790E+04 -0.91063E-01 -0.65822E-02 2572 0.144E-01 0.195E+00
RMM: 4 -0.163415398933E+04 -0.35995E+00 -0.53082E-02 2498 0.123E-01 0.479E+00
RMM: 5 -0.163373945440E+04 0.41453E+00 -0.26943E-02 2481 0.962E-02 0.129E+00
RMM: 6 -0.163365046746E+04 0.88987E-01 -0.11617E-02 2485 0.663E-02 0.396E-01
RMM: 7 -0.163364929457E+04 0.11729E-02 -0.55045E-03 2490 0.436E-02 0.404E-01
RMM: 8 -0.163365414607E+04 -0.48515E-02 -0.32241E-03 2500 0.320E-02 0.468E-01
RMM: 9 -0.163364805124E+04 0.60948E-02 -0.21284E-03 2528 0.249E-02 0.280E-01
RMM: 10 -0.163364645657E+04 0.15947E-02 -0.13672E-03 2539 0.209E-02 0.156E-01
RMM: 11 -0.163364621836E+04 0.23821E-03 -0.71486E-04 2493 0.165E-02 0.145E-01
RMM: 12 -0.163364572483E+04 0.49353E-03 -0.24735E-04 2328 0.107E-02 0.570E-02
RMM: 13 -0.163364568557E+04 0.39257E-04 -0.77624E-05 2168 0.551E-03 0.284E-02
RMM: 14 -0.163364568291E+04 0.26652E-05 -0.30061E-05 1625 0.316E-03
3276 T= 1674. E= -.14737938E+04 F= -.16336457E+04 E0= -.16336226E+04 EK= 0.62108E+02 SP= 0.98E+02 SK= 0.80E-01
Information: wavefunction orthogonal band 1206 0.8655
Information: wavefunction orthogonal band 1210 0.8571
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163190880111E+04 0.17369E+01 -0.15125E+00 2420 0.883E-01 0.626E-01
RMM: 2 -0.163196977431E+04 -0.60973E-01 -0.39933E-01 2912 0.333E-01 0.101E+00
RMM: 3 -0.163227094345E+04 -0.30117E+00 -0.65694E-02 2582 0.145E-01 0.361E+00
RMM: 4 -0.163208319717E+04 0.18775E+00 -0.48988E-02 2531 0.116E-01 0.197E+00
RMM: 5 -0.163195814265E+04 0.12505E+00 -0.18240E-02 2458 0.850E-02 0.624E-01
RMM: 6 -0.163198466734E+04 -0.26525E-01 -0.94138E-03 2579 0.488E-02 0.849E-01
RMM: 7 -0.163195729834E+04 0.27369E-01 -0.41239E-03 2486 0.330E-02 0.461E-01
RMM: 8 -0.163195460056E+04 0.26978E-02 -0.26121E-03 2513 0.297E-02 0.313E-01
RMM: 9 -0.163195554878E+04 -0.94822E-03 -0.22023E-03 2572 0.233E-02 0.305E-01
RMM: 10 -0.163195082068E+04 0.47281E-02 -0.15488E-03 2557 0.222E-02 0.177E-01
RMM: 11 -0.163195055181E+04 0.26888E-03 -0.69865E-04 2484 0.170E-02 0.120E-01
RMM: 12 -0.163195033629E+04 0.21552E-03 -0.24424E-04 2336 0.103E-02 0.701E-02
RMM: 13 -0.163195022276E+04 0.11353E-03 -0.80378E-05 2195 0.598E-03 0.305E-02
RMM: 14 -0.163195021308E+04 0.96793E-05 -0.23267E-05 1566 0.308E-03
3277 T= 1613. E= -.14737655E+04 F= -.16319502E+04 E0= -.16319237E+04 EK= 0.59842E+02 SP= 0.98E+02 SK= 0.13E+00
Information: wavefunction orthogonal band 1209 0.8638
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162989296862E+04 0.20573E+01 -0.14636E+00 2420 0.877E-01 0.621E-01
RMM: 2 -0.163001105366E+04 -0.11809E+00 -0.38256E-01 2888 0.330E-01 0.169E+00
RMM: 3 -0.163005901605E+04 -0.47962E-01 -0.60159E-02 2599 0.139E-01 0.231E+00
RMM: 4 -0.163007962691E+04 -0.20611E-01 -0.48942E-02 2501 0.117E-01 0.244E+00
RMM: 5 -0.163012723976E+04 -0.47613E-01 -0.28460E-02 2515 0.935E-02 0.187E+00
RMM: 6 -0.162995026618E+04 0.17697E+00 -0.11103E-02 2481 0.597E-02 0.659E-01
RMM: 7 -0.162993371868E+04 0.16548E-01 -0.65320E-03 2509 0.462E-02 0.303E-01
RMM: 8 -0.162993433360E+04 -0.61493E-03 -0.25162E-03 2448 0.307E-02 0.300E-01
RMM: 9 -0.162993821749E+04 -0.38839E-02 -0.24893E-03 2567 0.261E-02 0.358E-01
RMM: 10 -0.162993363385E+04 0.45836E-02 -0.18927E-03 2583 0.223E-02 0.213E-01
RMM: 11 -0.162993231044E+04 0.13234E-02 -0.86588E-04 2502 0.174E-02 0.132E-01
RMM: 12 -0.162993183631E+04 0.47412E-03 -0.31483E-04 2390 0.117E-02 0.660E-02
RMM: 13 -0.162993177400E+04 0.62311E-04 -0.92363E-05 2249 0.631E-03 0.368E-02
RMM: 14 -0.162993174750E+04 0.26500E-04 -0.32273E-05 1664 0.344E-03 0.209E-02
RMM: 15 -0.162993174462E+04 0.28873E-05 -0.12500E-05 1382 0.217E-03
3278 T= 1542. E= -.14737179E+04 F= -.16299317E+04 E0= -.16299040E+04 EK= 0.57187E+02 SP= 0.99E+02 SK= 0.16E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162799615106E+04 0.19356E+01 -0.14306E+00 2420 0.864E-01 0.583E-01
RMM: 2 -0.162825364442E+04 -0.25749E+00 -0.37247E-01 2861 0.326E-01 0.289E+00
RMM: 3 -0.162806020662E+04 0.19344E+00 -0.61099E-02 2596 0.141E-01 0.118E+00
RMM: 4 -0.162835015369E+04 -0.28995E+00 -0.43210E-02 2610 0.101E-01 0.216E+00
RMM: 5 -0.162809397404E+04 0.25618E+00 -0.20970E-02 2501 0.760E-02 0.153E+00
RMM: 6 -0.162803641262E+04 0.57561E-01 -0.11629E-02 2532 0.594E-02 0.416E-01
RMM: 7 -0.162803726039E+04 -0.84777E-03 -0.59348E-03 2563 0.407E-02 0.346E-01
RMM: 8 -0.162804272276E+04 -0.54624E-02 -0.40117E-03 2550 0.326E-02 0.411E-01
RMM: 9 -0.162803727743E+04 0.54453E-02 -0.26801E-03 2546 0.270E-02 0.330E-01
RMM: 10 -0.162803369209E+04 0.35853E-02 -0.14641E-03 2508 0.229E-02 0.161E-01
RMM: 11 -0.162803342976E+04 0.26233E-03 -0.55232E-04 2434 0.155E-02 0.120E-01
RMM: 12 -0.162803316562E+04 0.26414E-03 -0.19140E-04 2298 0.919E-03 0.545E-02
RMM: 13 -0.162803313470E+04 0.30927E-04 -0.58710E-05 2016 0.510E-03 0.319E-02
RMM: 14 -0.162803312373E+04 0.10963E-04 -0.24617E-05 1597 0.290E-03 0.229E-02
RMM: 15 -0.162803311965E+04 0.40869E-05 -0.10091E-05 1374 0.196E-03
3279 T= 1473. E= -.14736700E+04 F= -.16280331E+04 E0= -.16280076E+04 EK= 0.54644E+02 SP= 0.10E+03 SK= 0.17E+00
Information: wavefunction orthogonal band 1206 0.8713
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162671197767E+04 0.13211E+01 -0.13877E+00 2420 0.848E-01 0.570E-01
RMM: 2 -0.162682494355E+04 -0.11297E+00 -0.35473E-01 2875 0.318E-01 0.177E+00
RMM: 3 -0.162680412913E+04 0.20814E-01 -0.54230E-02 2642 0.131E-01 0.156E+00
RMM: 4 -0.162715033300E+04 -0.34620E+00 -0.39922E-02 2554 0.997E-02 0.282E+00
RMM: 5 -0.162676518132E+04 0.38515E+00 -0.19337E-02 2498 0.775E-02 0.835E-01
RMM: 6 -0.162675827503E+04 0.69063E-02 -0.99051E-03 2544 0.538E-02 0.561E-01
RMM: 7 -0.162675132429E+04 0.69507E-02 -0.46903E-03 2500 0.382E-02 0.374E-01
RMM: 8 -0.162674949449E+04 0.18298E-02 -0.21687E-03 2454 0.291E-02 0.250E-01
RMM: 9 -0.162675566044E+04 -0.61659E-02 -0.23578E-03 2586 0.249E-02 0.353E-01
RMM: 10 -0.162674871291E+04 0.69475E-02 -0.16408E-03 2589 0.206E-02 0.186E-01
RMM: 11 -0.162674808951E+04 0.62340E-03 -0.60594E-04 2473 0.157E-02 0.133E-01
RMM: 12 -0.162674779740E+04 0.29211E-03 -0.23500E-04 2322 0.101E-02 0.622E-02
RMM: 13 -0.162674772363E+04 0.73774E-04 -0.69979E-05 2103 0.542E-03 0.279E-02
RMM: 14 -0.162674771098E+04 0.12647E-04 -0.22626E-05 1554 0.289E-03 0.182E-02
RMM: 15 -0.162674770840E+04 0.25765E-05 -0.93732E-06 1376 0.181E-03
3280 T= 1422. E= -.14736430E+04 F= -.16267477E+04 E0= -.16267263E+04 EK= 0.52744E+02 SP= 0.10E+03 SK= 0.14E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162634186265E+04 0.40585E+00 -0.13324E+00 2420 0.826E-01 0.567E-01
RMM: 2 -0.162639917688E+04 -0.57314E-01 -0.34406E-01 2901 0.310E-01 0.893E-01
RMM: 3 -0.162658196147E+04 -0.18278E+00 -0.54843E-02 2621 0.130E-01 0.281E+00
RMM: 4 -0.162661325603E+04 -0.31295E-01 -0.37614E-02 2485 0.108E-01 0.278E+00
RMM: 5 -0.162648287093E+04 0.13039E+00 -0.22129E-02 2511 0.830E-02 0.129E+00
RMM: 6 -0.162638034589E+04 0.10253E+00 -0.91016E-03 2479 0.562E-02 0.323E-01
RMM: 7 -0.162638213525E+04 -0.17894E-02 -0.46841E-03 2526 0.385E-02 0.399E-01
RMM: 8 -0.162638386691E+04 -0.17317E-02 -0.27832E-03 2507 0.284E-02 0.423E-01
RMM: 9 -0.162637885242E+04 0.50145E-02 -0.18200E-03 2523 0.239E-02 0.220E-01
RMM: 10 -0.162637859134E+04 0.26108E-03 -0.13297E-03 2549 0.208E-02 0.199E-01
RMM: 11 -0.162637776229E+04 0.82905E-03 -0.64056E-04 2474 0.160E-02 0.986E-02
RMM: 12 -0.162637755791E+04 0.20438E-03 -0.19820E-04 2317 0.930E-03 0.595E-02
RMM: 13 -0.162637749807E+04 0.59835E-04 -0.59265E-05 1991 0.501E-03 0.277E-02
RMM: 14 -0.162637749073E+04 0.73447E-05 -0.22068E-05 1553 0.275E-03
3281 T= 1397. E= -.14736426E+04 F= -.16263775E+04 E0= -.16263591E+04 EK= 0.51817E+02 SP= 0.10E+03 SK= 0.11E+00
Information: wavefunction orthogonal band 1200 0.8986
Information: wavefunction orthogonal band 1210 0.8747
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162684176876E+04 -0.46427E+00 -0.12572E+00 2420 0.806E-01 0.570E-01
RMM: 2 -0.162696421154E+04 -0.12244E+00 -0.31674E-01 2863 0.302E-01 0.164E+00
RMM: 3 -0.162695659569E+04 0.76158E-02 -0.52724E-02 2635 0.128E-01 0.195E+00
RMM: 4 -0.162719171545E+04 -0.23512E+00 -0.43384E-02 2528 0.107E-01 0.255E+00
RMM: 5 -0.162703032059E+04 0.16139E+00 -0.30479E-02 2549 0.899E-02 0.196E+00
RMM: 6 -0.162687795898E+04 0.15236E+00 -0.14783E-02 2511 0.695E-02 0.453E-01
RMM: 7 -0.162687963566E+04 -0.16767E-02 -0.51587E-03 2501 0.420E-02 0.441E-01
RMM: 8 -0.162688340489E+04 -0.37692E-02 -0.36607E-03 2534 0.313E-02 0.463E-01
RMM: 9 -0.162687617847E+04 0.72264E-02 -0.22470E-03 2524 0.263E-02 0.253E-01
RMM: 10 -0.162687558544E+04 0.59303E-03 -0.12230E-03 2492 0.214E-02 0.212E-01
RMM: 11 -0.162687492206E+04 0.66338E-03 -0.59822E-04 2457 0.160E-02 0.106E-01
RMM: 12 -0.162687475887E+04 0.16319E-03 -0.23894E-04 2386 0.102E-02 0.620E-02
RMM: 13 -0.162687465852E+04 0.10035E-03 -0.77187E-05 2202 0.548E-03 0.337E-02
RMM: 14 -0.162687462692E+04 0.31604E-04 -0.28502E-05 1613 0.323E-03 0.196E-02
RMM: 15 -0.162687462180E+04 0.51159E-05 -0.11401E-05 1375 0.213E-03
3282 T= 1397. E= -.14736667E+04 F= -.16268746E+04 E0= -.16268572E+04 EK= 0.51826E+02 SP= 0.10E+03 SK= 0.74E-01
Information: wavefunction orthogonal band 1207 0.8609
Information: wavefunction orthogonal band 1208 0.8894
Information: wavefunction orthogonal band 1209 0.8731
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162787212183E+04 -0.99749E+00 -0.12201E+00 2420 0.799E-01 0.577E-01
RMM: 2 -0.162808370396E+04 -0.21158E+00 -0.29573E-01 2840 0.300E-01 0.261E+00
RMM: 3 -0.162794143641E+04 0.14227E+00 -0.52128E-02 2581 0.129E-01 0.137E+00
RMM: 4 -0.162800070172E+04 -0.59265E-01 -0.38371E-02 2553 0.104E-01 0.177E+00
RMM: 5 -0.162790639081E+04 0.94311E-01 -0.14076E-02 2458 0.726E-02 0.411E-01
RMM: 6 -0.162795976832E+04 -0.53378E-01 -0.82117E-03 2511 0.461E-02 0.117E+00
RMM: 7 -0.162790413469E+04 0.55634E-01 -0.39084E-03 2510 0.324E-02 0.291E-01
RMM: 8 -0.162790631881E+04 -0.21841E-02 -0.26650E-03 2525 0.294E-02 0.348E-01
RMM: 9 -0.162790758737E+04 -0.12686E-02 -0.23253E-03 2600 0.250E-02 0.301E-01
RMM: 10 -0.162790402633E+04 0.35610E-02 -0.17625E-03 2600 0.216E-02 0.224E-01
RMM: 11 -0.162790241355E+04 0.16128E-02 -0.65301E-04 2475 0.157E-02 0.113E-01
RMM: 12 -0.162790222398E+04 0.18957E-03 -0.20074E-04 2301 0.949E-03 0.454E-02
RMM: 13 -0.162790219105E+04 0.32928E-04 -0.53102E-05 1929 0.469E-03 0.188E-02
RMM: 14 -0.162790219070E+04 0.35304E-06 -0.22063E-05 1551 0.269E-03
3283 T= 1414. E= -.14736877E+04 F= -.16279022E+04 E0= -.16278848E+04 EK= 0.52454E+02 SP= 0.10E+03 SK= 0.48E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162906225626E+04 -0.11601E+01 -0.12318E+00 2421 0.802E-01 0.603E-01
RMM: 2 -0.162913771543E+04 -0.75459E-01 -0.29559E-01 2856 0.302E-01 0.142E+00
RMM: 3 -0.162922403394E+04 -0.86319E-01 -0.50336E-02 2605 0.127E-01 0.231E+00
RMM: 4 -0.162920881081E+04 0.15223E-01 -0.23683E-02 2480 0.908E-02 0.190E+00
RMM: 5 -0.162911359771E+04 0.95213E-01 -0.98992E-03 2464 0.600E-02 0.647E-01
RMM: 6 -0.162910320156E+04 0.10396E-01 -0.62645E-03 2539 0.427E-02 0.519E-01
RMM: 7 -0.162909460943E+04 0.85921E-02 -0.35753E-03 2497 0.347E-02 0.325E-01
RMM: 8 -0.162909857819E+04 -0.39688E-02 -0.25334E-03 2547 0.268E-02 0.320E-01
RMM: 9 -0.162909508157E+04 0.34966E-02 -0.19195E-03 2578 0.218E-02 0.254E-01
RMM: 10 -0.162909270271E+04 0.23789E-02 -0.11493E-03 2534 0.199E-02 0.142E-01
RMM: 11 -0.162909244794E+04 0.25477E-03 -0.47944E-04 2457 0.141E-02 0.114E-01
RMM: 12 -0.162909222191E+04 0.22603E-03 -0.16481E-04 2292 0.874E-03 0.422E-02
RMM: 13 -0.162909220725E+04 0.14658E-04 -0.47037E-05 1826 0.439E-03 0.295E-02
RMM: 14 -0.162909220089E+04 0.63585E-05 -0.18057E-05 1481 0.263E-03
3284 T= 1437. E= -.14737112E+04 F= -.16290922E+04 E0= -.16290750E+04 EK= 0.53311E+02 SP= 0.10E+03 SK= 0.32E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163008721951E+04 -0.99501E+00 -0.13280E+00 2420 0.829E-01 0.609E-01
RMM: 2 -0.163033150583E+04 -0.24429E+00 -0.34039E-01 2854 0.317E-01 0.259E+00
RMM: 3 -0.163016457837E+04 0.16693E+00 -0.56229E-02 2577 0.135E-01 0.149E+00
RMM: 4 -0.163039245453E+04 -0.22788E+00 -0.55091E-02 2572 0.114E-01 0.223E+00
RMM: 5 -0.163032757116E+04 0.64883E-01 -0.31985E-02 2531 0.907E-02 0.209E+00
RMM: 6 -0.163012639924E+04 0.20117E+00 -0.17079E-02 2524 0.717E-02 0.538E-01
RMM: 7 -0.163012472399E+04 0.16753E-02 -0.64418E-03 2532 0.450E-02 0.343E-01
RMM: 8 -0.163013259210E+04 -0.78681E-02 -0.41949E-03 2524 0.332E-02 0.586E-01
RMM: 9 -0.163012235285E+04 0.10239E-01 -0.25126E-03 2514 0.289E-02 0.232E-01
RMM: 10 -0.163012171769E+04 0.63516E-03 -0.11409E-03 2474 0.209E-02 0.186E-01
RMM: 11 -0.163012133565E+04 0.38203E-03 -0.57220E-04 2448 0.157E-02 0.119E-01
RMM: 12 -0.163012112500E+04 0.21066E-03 -0.22242E-04 2315 0.101E-02 0.550E-02
RMM: 13 -0.163012107700E+04 0.47994E-04 -0.75866E-05 2144 0.555E-03 0.303E-02
RMM: 14 -0.163012106626E+04 0.10743E-04 -0.27842E-05 1607 0.316E-03 0.182E-02
RMM: 15 -0.163012106228E+04 0.39773E-05 -0.12620E-05 1384 0.216E-03
3285 T= 1458. E= -.14737217E+04 F= -.16301211E+04 E0= -.16301047E+04 EK= 0.54072E+02 SP= 0.10E+03 SK= 0.22E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163078983157E+04 -0.66877E+00 -0.14539E+00 2421 0.854E-01 0.605E-01
RMM: 2 -0.163092385964E+04 -0.13403E+00 -0.39055E-01 2896 0.327E-01 0.190E+00
RMM: 3 -0.163090652307E+04 0.17337E-01 -0.57201E-02 2601 0.136E-01 0.181E+00
RMM: 4 -0.163121183857E+04 -0.30532E+00 -0.40971E-02 2492 0.111E-01 0.332E+00
RMM: 5 -0.163085953602E+04 0.35230E+00 -0.20633E-02 2487 0.833E-02 0.823E-01
RMM: 6 -0.163084075490E+04 0.18781E-01 -0.85317E-03 2483 0.566E-02 0.544E-01
RMM: 7 -0.163083283587E+04 0.79190E-02 -0.40024E-03 2507 0.356E-02 0.374E-01
RMM: 8 -0.163083435108E+04 -0.15152E-02 -0.23844E-03 2491 0.289E-02 0.352E-01
RMM: 9 -0.163083535158E+04 -0.10005E-02 -0.23136E-03 2607 0.238E-02 0.271E-01
RMM: 10 -0.163083109376E+04 0.42578E-02 -0.16451E-03 2604 0.203E-02 0.198E-01
RMM: 11 -0.163083022221E+04 0.87155E-03 -0.69826E-04 2487 0.166E-02 0.132E-01
RMM: 12 -0.163083000840E+04 0.21381E-03 -0.25488E-04 2338 0.108E-02 0.647E-02
RMM: 13 -0.163082995396E+04 0.54432E-04 -0.72180E-05 2143 0.574E-03 0.286E-02
RMM: 14 -0.163082994877E+04 0.51944E-05 -0.25093E-05 1591 0.310E-03
3286 T= 1471. E= -.14737194E+04 F= -.16308299E+04 E0= -.16308143E+04 EK= 0.54560E+02 SP= 0.10E+03 SK= 0.17E-01
Information: wavefunction orthogonal band 1208 0.8982
Information: wavefunction orthogonal band 1209 0.8885
Information: wavefunction orthogonal band 1210 0.8590
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163117377398E+04 -0.34382E+00 -0.13398E+00 2420 0.826E-01 0.624E-01
RMM: 2 -0.163126175623E+04 -0.87982E-01 -0.34520E-01 2894 0.312E-01 0.151E+00
RMM: 3 -0.163133824650E+04 -0.76490E-01 -0.53416E-02 2591 0.131E-01 0.227E+00
RMM: 4 -0.163122371496E+04 0.11453E+00 -0.17447E-02 2499 0.829E-02 0.653E-01
RMM: 5 -0.163123565265E+04 -0.11938E-01 -0.86601E-03 2635 0.503E-02 0.694E-01
RMM: 6 -0.163122626306E+04 0.93896E-02 -0.42445E-03 2469 0.345E-02 0.827E-01
RMM: 7 -0.163121082109E+04 0.15442E-01 -0.33241E-03 2520 0.335E-02 0.342E-01
RMM: 8 -0.163121068964E+04 0.13145E-03 -0.17402E-03 2485 0.258E-02 0.245E-01
RMM: 9 -0.163121034881E+04 0.34084E-03 -0.12338E-03 2499 0.221E-02 0.170E-01
RMM: 10 -0.163121080650E+04 -0.45769E-03 -0.10086E-03 2552 0.176E-02 0.192E-01
RMM: 11 -0.163121118661E+04 -0.38012E-03 -0.72993E-04 2560 0.139E-02 0.180E-01
RMM: 12 -0.163120942321E+04 0.17634E-02 -0.25694E-04 2373 0.937E-03 0.616E-02
RMM: 13 -0.163120935648E+04 0.66730E-04 -0.75571E-05 2134 0.563E-03 0.318E-02
RMM: 14 -0.163120934885E+04 0.76294E-05 -0.23909E-05 1557 0.303E-03
3287 T= 1476. E= -.14737160E+04 F= -.16312093E+04 E0= -.16311952E+04 EK= 0.54744E+02 SP= 0.10E+03 SK= 0.13E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163126928505E+04 -0.59929E-01 -0.13060E+00 2420 0.810E-01 0.590E-01
RMM: 2 -0.163130814929E+04 -0.38864E-01 -0.34195E-01 2900 0.308E-01 0.583E-01
RMM: 3 -0.163192495735E+04 -0.61681E+00 -0.72761E-02 2573 0.146E-01 0.476E+00
RMM: 4 -0.163153522977E+04 0.38973E+00 -0.36809E-02 2462 0.112E-01 0.228E+00
RMM: 5 -0.163131489208E+04 0.22034E+00 -0.13680E-02 2473 0.750E-02 0.646E-01
RMM: 6 -0.163131790923E+04 -0.30171E-02 -0.93219E-03 2562 0.506E-02 0.642E-01
RMM: 7 -0.163130715241E+04 0.10757E-01 -0.37303E-03 2463 0.364E-02 0.333E-01
RMM: 8 -0.163130673999E+04 0.41242E-03 -0.20566E-03 2496 0.262E-02 0.246E-01
RMM: 9 -0.163130766224E+04 -0.92225E-03 -0.13131E-03 2508 0.210E-02 0.249E-01
RMM: 10 -0.163130935424E+04 -0.16920E-02 -0.18136E-03 2689 0.198E-02 0.275E-01
RMM: 11 -0.163130523598E+04 0.41183E-02 -0.11179E-03 2602 0.181E-02 0.102E-01
RMM: 12 -0.163130508831E+04 0.14767E-03 -0.27159E-04 2375 0.106E-02 0.807E-02
RMM: 13 -0.163130496346E+04 0.12485E-03 -0.84782E-05 2193 0.594E-03 0.309E-02
RMM: 14 -0.163130495147E+04 0.11988E-04 -0.29140E-05 1631 0.324E-03 0.167E-02
RMM: 15 -0.163130495089E+04 0.58445E-06 -0.10793E-05 1380 0.200E-03
3288 T= 1474. E= -.14737038E+04 F= -.16313050E+04 E0= -.16312938E+04 EK= 0.54675E+02 SP= 0.10E+03 SK= 0.10E-01
Information: wavefunction orthogonal band 1206 0.8995
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163118137633E+04 0.12358E+00 -0.13585E+00 2421 0.826E-01 0.593E-01
RMM: 2 -0.163122210540E+04 -0.40729E-01 -0.36051E-01 2906 0.314E-01 0.629E-01
RMM: 3 -0.163183400283E+04 -0.61190E+00 -0.72465E-02 2571 0.147E-01 0.493E+00
RMM: 4 -0.163130401548E+04 0.52999E+00 -0.35622E-02 2459 0.113E-01 0.184E+00
RMM: 5 -0.163127769305E+04 0.26322E-01 -0.15874E-02 2496 0.770E-02 0.106E+00
RMM: 6 -0.163123206920E+04 0.45624E-01 -0.82819E-03 2565 0.481E-02 0.544E-01
RMM: 7 -0.163122055959E+04 0.11510E-01 -0.36096E-03 2463 0.367E-02 0.349E-01
RMM: 8 -0.163121990224E+04 0.65735E-03 -0.13837E-03 2430 0.244E-02 0.213E-01
RMM: 9 -0.163122122201E+04 -0.13198E-02 -0.12140E-03 2519 0.207E-02 0.244E-01
RMM: 10 -0.163122420590E+04 -0.29839E-02 -0.18733E-03 2736 0.205E-02 0.291E-01
RMM: 11 -0.163121950535E+04 0.47005E-02 -0.11442E-03 2620 0.179E-02 0.105E-01
RMM: 12 -0.163121921156E+04 0.29379E-03 -0.28021E-04 2412 0.108E-02 0.594E-02
RMM: 13 -0.163121913508E+04 0.76481E-04 -0.80955E-05 2188 0.554E-03 0.284E-02
RMM: 14 -0.163121912477E+04 0.10310E-04 -0.26414E-05 1600 0.293E-03 0.210E-02
RMM: 15 -0.163121911649E+04 0.82780E-05 -0.11707E-05 1382 0.201E-03
3289 T= 1467. E= -.14737011E+04 F= -.16312191E+04 E0= -.16312126E+04 EK= 0.54439E+02 SP= 0.10E+03 SK= 0.72E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163098082641E+04 0.23830E+00 -0.13866E+00 2424 0.831E-01 0.590E-01
RMM: 2 -0.163103053328E+04 -0.49707E-01 -0.36987E-01 2902 0.318E-01 0.538E-01
RMM: 3 -0.163144561496E+04 -0.41508E+00 -0.71832E-02 2591 0.143E-01 0.308E+00
RMM: 4 -0.163121518368E+04 0.23043E+00 -0.44807E-02 2462 0.119E-01 0.253E+00
RMM: 5 -0.163119989818E+04 0.15285E-01 -0.24902E-02 2532 0.869E-02 0.257E+00
RMM: 6 -0.163102547041E+04 0.17443E+00 -0.14131E-02 2502 0.685E-02 0.538E-01
RMM: 7 -0.163102143065E+04 0.40398E-02 -0.62939E-03 2527 0.454E-02 0.303E-01
RMM: 8 -0.163102641203E+04 -0.49814E-02 -0.26966E-03 2499 0.295E-02 0.377E-01
RMM: 9 -0.163102190034E+04 0.45117E-02 -0.17453E-03 2511 0.223E-02 0.245E-01
RMM: 10 -0.163102040108E+04 0.14993E-02 -0.12577E-03 2532 0.208E-02 0.183E-01
RMM: 11 -0.163102019265E+04 0.20843E-03 -0.85944E-04 2523 0.174E-02 0.159E-01
RMM: 12 -0.163101963966E+04 0.55299E-03 -0.36893E-04 2459 0.125E-02 0.762E-02
RMM: 13 -0.163101953543E+04 0.10423E-03 -0.10667E-04 2274 0.684E-03 0.448E-02
RMM: 14 -0.163101950693E+04 0.28493E-04 -0.36263E-05 1695 0.373E-03 0.209E-02
RMM: 15 -0.163101950166E+04 0.52705E-05 -0.15238E-05 1401 0.237E-03
3290 T= 1459. E= -.14736978E+04 F= -.16310195E+04 E0= -.16310191E+04 EK= 0.54120E+02 SP= 0.10E+03 SK= 0.42E-02
Information: wavefunction orthogonal band 1204 0.8857
Information: wavefunction orthogonal band 1209 0.8665
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163072827515E+04 0.29123E+00 -0.13715E+00 2421 0.829E-01 0.588E-01
RMM: 2 -0.163082010960E+04 -0.91834E-01 -0.37119E-01 2905 0.317E-01 0.139E+00
RMM: 3 -0.163088748014E+04 -0.67371E-01 -0.54349E-02 2614 0.132E-01 0.220E+00
RMM: 4 -0.163103047924E+04 -0.14300E+00 -0.41391E-02 2593 0.100E-01 0.204E+00
RMM: 5 -0.163084837409E+04 0.18211E+00 -0.22200E-02 2509 0.791E-02 0.162E+00
RMM: 6 -0.163077184453E+04 0.76530E-01 -0.13216E-02 2535 0.633E-02 0.547E-01
RMM: 7 -0.163076791266E+04 0.39319E-02 -0.48906E-03 2513 0.406E-02 0.307E-01
RMM: 8 -0.163076833026E+04 -0.41760E-03 -0.20771E-03 2452 0.274E-02 0.269E-01
RMM: 9 -0.163077303797E+04 -0.47077E-02 -0.23435E-03 2622 0.246E-02 0.349E-01
RMM: 10 -0.163076713692E+04 0.59010E-02 -0.15623E-03 2594 0.206E-02 0.180E-01
RMM: 11 -0.163076658052E+04 0.55640E-03 -0.66362E-04 2483 0.164E-02 0.125E-01
RMM: 12 -0.163076631761E+04 0.26291E-03 -0.26621E-04 2363 0.105E-02 0.722E-02
RMM: 13 -0.163076621303E+04 0.10458E-03 -0.83870E-05 2232 0.612E-03 0.320E-02
RMM: 14 -0.163076619990E+04 0.13134E-04 -0.25675E-05 1602 0.330E-03 0.191E-02
RMM: 15 -0.163076619747E+04 0.24293E-05 -0.11474E-05 1374 0.207E-03
3291 T= 1450. E= -.14737046E+04 F= -.16307662E+04 E0= -.16307718E+04 EK= 0.53774E+02 SP= 0.10E+03 SK= 0.15E-02
Information: wavefunction orthogonal band 1201 0.8895
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163037592968E+04 0.39027E+00 -0.13173E+00 2421 0.809E-01 0.583E-01
RMM: 2 -0.163057577812E+04 -0.19985E+00 -0.36742E-01 2893 0.313E-01 0.250E+00
RMM: 3 -0.163045282166E+04 0.12296E+00 -0.54772E-02 2589 0.134E-01 0.133E+00
RMM: 4 -0.163052931606E+04 -0.76494E-01 -0.34178E-02 2531 0.101E-01 0.200E+00
RMM: 5 -0.163048163250E+04 0.47684E-01 -0.16271E-02 2498 0.718E-02 0.105E+00
RMM: 6 -0.163042178021E+04 0.59852E-01 -0.72438E-03 2536 0.465E-02 0.475E-01
RMM: 7 -0.163041515164E+04 0.66286E-02 -0.42196E-03 2512 0.364E-02 0.292E-01
RMM: 8 -0.163041568942E+04 -0.53778E-03 -0.20849E-03 2480 0.268E-02 0.280E-01
RMM: 9 -0.163041797686E+04 -0.22874E-02 -0.19520E-03 2597 0.225E-02 0.312E-01
RMM: 10 -0.163041367559E+04 0.43013E-02 -0.13655E-03 2570 0.198E-02 0.147E-01
RMM: 11 -0.163041299751E+04 0.67807E-03 -0.46573E-04 2442 0.139E-02 0.950E-02
RMM: 12 -0.163041282517E+04 0.17234E-03 -0.16941E-04 2327 0.840E-03 0.430E-02
RMM: 13 -0.163041277372E+04 0.51450E-04 -0.54460E-05 1963 0.448E-03 0.316E-02
RMM: 14 -0.163041275109E+04 0.22627E-04 -0.21320E-05 1545 0.287E-03 0.164E-02
RMM: 15 -0.163041274966E+04 0.14301E-05 -0.88566E-06 1375 0.182E-03
3292 T= 1439. E= -.14737094E+04 F= -.16304127E+04 E0= -.16304229E+04 EK= 0.53376E+02 SP= 0.10E+03 SK= 0.72E-04
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162983935029E+04 0.57340E+00 -0.13345E+00 2421 0.810E-01 0.557E-01
RMM: 2 -0.162988612887E+04 -0.46779E-01 -0.36187E-01 2910 0.313E-01 0.560E-01
RMM: 3 -0.163018954194E+04 -0.30341E+00 -0.64140E-02 2568 0.139E-01 0.264E+00
RMM: 4 -0.163007777677E+04 0.11177E+00 -0.33434E-02 2458 0.107E-01 0.273E+00
RMM: 5 -0.162991671904E+04 0.16106E+00 -0.14201E-02 2537 0.693E-02 0.118E+00
RMM: 6 -0.162988567405E+04 0.31045E-01 -0.91424E-03 2507 0.538E-02 0.509E-01
RMM: 7 -0.162987887156E+04 0.68025E-02 -0.34541E-03 2472 0.350E-02 0.306E-01
RMM: 8 -0.162988136209E+04 -0.24905E-02 -0.21174E-03 2540 0.256E-02 0.293E-01
RMM: 9 -0.162987973688E+04 0.16252E-02 -0.15074E-03 2556 0.195E-02 0.244E-01
RMM: 10 -0.162987740836E+04 0.23285E-02 -0.93586E-04 2529 0.183E-02 0.133E-01
RMM: 11 -0.162987729542E+04 0.11294E-03 -0.47904E-04 2465 0.145E-02 0.999E-02
RMM: 12 -0.162987717837E+04 0.11705E-03 -0.18393E-04 2308 0.899E-03 0.584E-02
RMM: 13 -0.162987712048E+04 0.57894E-04 -0.56516E-05 2004 0.477E-03 0.294E-02
RMM: 14 -0.162987709595E+04 0.24529E-04 -0.19493E-05 1468 0.262E-03 0.134E-02
RMM: 15 -0.162987709753E+04 -0.15837E-05 -0.82152E-06 1376 0.166E-03
3293 T= 1425. E= -.14737066E+04 F= -.16298771E+04 E0= -.16298881E+04 EK= 0.52856E+02 SP= 0.10E+03 SK= 0.85E-03
Information: wavefunction orthogonal band 1209 0.8409
Information: wavefunction orthogonal band 1210 0.8967
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162911394665E+04 0.76315E+00 -0.13471E+00 2422 0.825E-01 0.567E-01
RMM: 2 -0.162931821365E+04 -0.20427E+00 -0.34804E-01 2876 0.315E-01 0.226E+00
RMM: 3 -0.162919861591E+04 0.11960E+00 -0.55590E-02 2612 0.133E-01 0.152E+00
RMM: 4 -0.162945773198E+04 -0.25912E+00 -0.48146E-02 2605 0.105E-01 0.220E+00
RMM: 5 -0.162929351417E+04 0.16422E+00 -0.33358E-02 2544 0.921E-02 0.208E+00
RMM: 6 -0.162915364174E+04 0.13987E+00 -0.15575E-02 2510 0.717E-02 0.418E-01
RMM: 7 -0.162915240405E+04 0.12377E-02 -0.68835E-03 2579 0.430E-02 0.288E-01
RMM: 8 -0.162915658303E+04 -0.41790E-02 -0.27804E-03 2473 0.301E-02 0.370E-01
RMM: 9 -0.162915363580E+04 0.29472E-02 -0.22424E-03 2551 0.246E-02 0.287E-01
RMM: 10 -0.162915081951E+04 0.28163E-02 -0.13441E-03 2510 0.215E-02 0.193E-01
RMM: 11 -0.162915018588E+04 0.63363E-03 -0.53246E-04 2447 0.151E-02 0.112E-01
RMM: 12 -0.162914999551E+04 0.19036E-03 -0.19255E-04 2305 0.935E-03 0.596E-02
RMM: 13 -0.162914995258E+04 0.42938E-04 -0.63318E-05 2055 0.518E-03 0.346E-02
RMM: 14 -0.162914993276E+04 0.19819E-04 -0.24865E-05 1582 0.311E-03 0.191E-02
RMM: 15 -0.162914992789E+04 0.48678E-05 -0.10268E-05 1375 0.197E-03
3294 T= 1408. E= -.14736839E+04 F= -.16291499E+04 E0= -.16291579E+04 EK= 0.52229E+02 SP= 0.10E+03 SK= 0.57E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162838965714E+04 0.76028E+00 -0.13466E+00 2420 0.821E-01 0.555E-01
RMM: 2 -0.162848891900E+04 -0.99262E-01 -0.35459E-01 2884 0.315E-01 0.132E+00
RMM: 3 -0.162852392791E+04 -0.35009E-01 -0.55623E-02 2671 0.130E-01 0.205E+00
RMM: 4 -0.162887851465E+04 -0.35459E+00 -0.44589E-02 2524 0.107E-01 0.309E+00
RMM: 5 -0.162850925927E+04 0.36926E+00 -0.30071E-02 2521 0.930E-02 0.149E+00
RMM: 6 -0.162842889969E+04 0.80360E-01 -0.11195E-02 2480 0.638E-02 0.342E-01
RMM: 7 -0.162843026913E+04 -0.13694E-02 -0.48442E-03 2535 0.382E-02 0.341E-01
RMM: 8 -0.162843472419E+04 -0.44551E-02 -0.31517E-03 2537 0.288E-02 0.411E-01
RMM: 9 -0.162842835690E+04 0.63673E-02 -0.19873E-03 2537 0.242E-02 0.243E-01
RMM: 10 -0.162842770871E+04 0.64819E-03 -0.11853E-03 2514 0.202E-02 0.201E-01
RMM: 11 -0.162842696559E+04 0.74312E-03 -0.52632E-04 2442 0.152E-02 0.853E-02
RMM: 12 -0.162842684027E+04 0.12533E-03 -0.18004E-04 2312 0.909E-03 0.495E-02
RMM: 13 -0.162842681538E+04 0.24888E-04 -0.52883E-05 1948 0.468E-03 0.325E-02
RMM: 14 -0.162842679478E+04 0.20600E-04 -0.22747E-05 1569 0.282E-03 0.174E-02
RMM: 15 -0.162842679157E+04 0.32035E-05 -0.83074E-06 1370 0.179E-03
3295 T= 1393. E= -.14736663E+04 F= -.16284268E+04 E0= -.16284307E+04 EK= 0.51680E+02 SP= 0.10E+03 SK= 0.17E-01
Information: wavefunction orthogonal band 1206 0.8918
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162791721895E+04 0.50958E+00 -0.12992E+00 2421 0.799E-01 0.528E-01
RMM: 2 -0.162796884816E+04 -0.51629E-01 -0.35726E-01 2915 0.310E-01 0.649E-01
RMM: 3 -0.162817194402E+04 -0.20310E+00 -0.56583E-02 2624 0.131E-01 0.242E+00
RMM: 4 -0.162835993637E+04 -0.18799E+00 -0.39674E-02 2511 0.105E-01 0.363E+00
RMM: 5 -0.162800474331E+04 0.35519E+00 -0.19488E-02 2488 0.819E-02 0.120E+00
RMM: 6 -0.162795795349E+04 0.46790E-01 -0.98051E-03 2494 0.589E-02 0.441E-01
RMM: 7 -0.162795878826E+04 -0.83477E-03 -0.50241E-03 2562 0.381E-02 0.351E-01
RMM: 8 -0.162796443842E+04 -0.56502E-02 -0.33164E-03 2535 0.292E-02 0.450E-01
RMM: 9 -0.162795487816E+04 0.95603E-02 -0.15650E-03 2499 0.221E-02 0.168E-01
RMM: 10 -0.162795479223E+04 0.85935E-04 -0.98865E-04 2503 0.193E-02 0.167E-01
RMM: 11 -0.162795442824E+04 0.36398E-03 -0.52299E-04 2466 0.150E-02 0.803E-02
RMM: 12 -0.162795441402E+04 0.14222E-04 -0.17548E-04 2318 0.866E-03 0.711E-02
RMM: 13 -0.162795428852E+04 0.12551E-03 -0.68043E-05 2123 0.498E-03 0.263E-02
RMM: 14 -0.162795427606E+04 0.12458E-04 -0.22123E-05 1542 0.281E-03 0.177E-02
RMM: 15 -0.162795427229E+04 0.37678E-05 -0.87861E-06 1378 0.178E-03
3296 T= 1387. E= -.14736539E+04 F= -.16279543E+04 E0= -.16279543E+04 EK= 0.51465E+02 SP= 0.10E+03 SK= 0.36E-01
Information: wavefunction orthogonal band 1210 0.8654
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162785188139E+04 0.10239E+00 -0.12662E+00 2420 0.789E-01 0.533E-01
RMM: 2 -0.162803797412E+04 -0.18609E+00 -0.36684E-01 2910 0.308E-01 0.230E+00
RMM: 3 -0.162791250699E+04 0.12547E+00 -0.50229E-02 2610 0.128E-01 0.114E+00
RMM: 4 -0.162799628152E+04 -0.83775E-01 -0.34642E-02 2577 0.965E-02 0.132E+00
RMM: 5 -0.162795806181E+04 0.38220E-01 -0.15074E-02 2480 0.696E-02 0.128E+00
RMM: 6 -0.162789118338E+04 0.66878E-01 -0.53922E-03 2489 0.413E-02 0.314E-01
RMM: 7 -0.162789450454E+04 -0.33212E-02 -0.40508E-03 2550 0.347E-02 0.404E-01
RMM: 8 -0.162789509837E+04 -0.59383E-03 -0.30468E-03 2584 0.276E-02 0.457E-01
RMM: 9 -0.162788948996E+04 0.56084E-02 -0.16700E-03 2512 0.245E-02 0.178E-01
RMM: 10 -0.162788936328E+04 0.12667E-03 -0.89305E-04 2495 0.183E-02 0.149E-01
RMM: 11 -0.162788894398E+04 0.41930E-03 -0.34479E-04 2420 0.123E-02 0.607E-02
RMM: 12 -0.162788889395E+04 0.50034E-04 -0.10557E-04 2270 0.660E-03 0.417E-02
RMM: 13 -0.162788887343E+04 0.20522E-04 -0.43434E-05 1774 0.380E-03 0.250E-02
RMM: 14 -0.162788885742E+04 0.16004E-04 -0.16505E-05 1441 0.240E-03 0.129E-02
RMM: 15 -0.162788885578E+04 0.16446E-05 -0.73821E-06 1376 0.162E-03
3297 T= 1394. E= -.14736629E+04 F= -.16278889E+04 E0= -.16278831E+04 EK= 0.51732E+02 SP= 0.10E+03 SK= 0.63E-01
Information: wavefunction orthogonal band 1209 0.8922
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162815300952E+04 -0.26415E+00 -0.12429E+00 2420 0.790E-01 0.533E-01
RMM: 2 -0.162833616328E+04 -0.18315E+00 -0.34852E-01 2889 0.304E-01 0.228E+00
RMM: 3 -0.162821722301E+04 0.11894E+00 -0.50886E-02 2619 0.128E-01 0.122E+00
RMM: 4 -0.162855458519E+04 -0.33736E+00 -0.44166E-02 2592 0.101E-01 0.264E+00
RMM: 5 -0.162828013274E+04 0.27445E+00 -0.25792E-02 2531 0.838E-02 0.156E+00
RMM: 6 -0.162818982064E+04 0.90312E-01 -0.10882E-02 2492 0.612E-02 0.360E-01
RMM: 7 -0.162819074409E+04 -0.92346E-03 -0.55326E-03 2576 0.389E-02 0.345E-01
RMM: 8 -0.162819912549E+04 -0.83814E-02 -0.35672E-03 2549 0.303E-02 0.493E-01
RMM: 9 -0.162818936125E+04 0.97642E-02 -0.20515E-03 2526 0.248E-02 0.213E-01
RMM: 10 -0.162818856753E+04 0.79372E-03 -0.10492E-03 2497 0.193E-02 0.155E-01
RMM: 11 -0.162818822803E+04 0.33950E-03 -0.49095E-04 2453 0.143E-02 0.110E-01
RMM: 12 -0.162818801944E+04 0.20859E-03 -0.17845E-04 2308 0.885E-03 0.538E-02
RMM: 13 -0.162818798189E+04 0.37552E-04 -0.63324E-05 2045 0.502E-03 0.241E-02
RMM: 14 -0.162818797520E+04 0.66854E-05 -0.22333E-05 1541 0.277E-03
3298 T= 1414. E= -.14736801E+04 F= -.16281880E+04 E0= -.16281754E+04 EK= 0.52450E+02 SP= 0.10E+03 SK= 0.93E-01
Information: wavefunction orthogonal band 1208 0.8994
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162863654100E+04 -0.44856E+00 -0.12526E+00 2420 0.800E-01 0.594E-01
RMM: 2 -0.162870373764E+04 -0.67197E-01 -0.33375E-01 2890 0.302E-01 0.119E+00
RMM: 3 -0.162887428800E+04 -0.17055E+00 -0.53564E-02 2593 0.130E-01 0.286E+00
RMM: 4 -0.162884504907E+04 0.29239E-01 -0.43592E-02 2556 0.106E-01 0.183E+00
RMM: 5 -0.162890604718E+04 -0.60998E-01 -0.26410E-02 2525 0.830E-02 0.261E+00
RMM: 6 -0.162867392621E+04 0.23212E+00 -0.15929E-02 2525 0.701E-02 0.461E-01
RMM: 7 -0.162867469080E+04 -0.76459E-03 -0.67528E-03 2554 0.445E-02 0.327E-01
RMM: 8 -0.162868082490E+04 -0.61341E-02 -0.37636E-03 2524 0.308E-02 0.467E-01
RMM: 9 -0.162867098566E+04 0.98392E-02 -0.21111E-03 2508 0.264E-02 0.219E-01
RMM: 10 -0.162867045827E+04 0.52739E-03 -0.10609E-03 2474 0.205E-02 0.161E-01
RMM: 11 -0.162867059254E+04 -0.13427E-03 -0.64977E-04 2490 0.162E-02 0.151E-01
RMM: 12 -0.162867011378E+04 0.47877E-03 -0.29236E-04 2437 0.111E-02 0.690E-02
RMM: 13 -0.162867003211E+04 0.81670E-04 -0.89498E-05 2272 0.633E-03 0.342E-02
RMM: 14 -0.162867001869E+04 0.13417E-04 -0.37108E-05 1692 0.350E-03 0.256E-02
RMM: 15 -0.162867000525E+04 0.13435E-04 -0.12845E-05 1389 0.221E-03 0.131E-02
RMM: 16 -0.162867000266E+04 0.25963E-05 -0.53947E-06 1374 0.142E-03
3299 T= 1440. E= -.14737001E+04 F= -.16286700E+04 E0= -.16286519E+04 EK= 0.53430E+02 SP= 0.10E+03 SK= 0.12E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162905400657E+04 -0.38400E+00 -0.13604E+00 2421 0.822E-01 0.647E-01
RMM: 2 -0.162913639508E+04 -0.82389E-01 -0.37438E-01 2905 0.315E-01 0.137E+00
RMM: 3 -0.162928402939E+04 -0.14763E+00 -0.56891E-02 2562 0.135E-01 0.274E+00
RMM: 4 -0.162983273986E+04 -0.54871E+00 -0.56844E-02 2551 0.120E-01 0.422E+00
RMM: 5 -0.162910210279E+04 0.73064E+00 -0.28709E-02 2504 0.958E-02 0.748E-01
RMM: 6 -0.162910462748E+04 -0.25247E-02 -0.11383E-02 2509 0.628E-02 0.537E-01
RMM: 7 -0.162909664453E+04 0.79829E-02 -0.52018E-03 2497 0.399E-02 0.389E-01
RMM: 8 -0.162909303794E+04 0.36066E-02 -0.18613E-03 2459 0.261E-02 0.197E-01
RMM: 9 -0.162909614860E+04 -0.31107E-02 -0.16474E-03 2537 0.219E-02 0.328E-01
RMM: 10 -0.162909491998E+04 0.12286E-02 -0.15621E-03 2628 0.196E-02 0.249E-01
RMM: 11 -0.162909250764E+04 0.24123E-02 -0.95725E-04 2582 0.167E-02 0.113E-01
RMM: 12 -0.162909218180E+04 0.32584E-03 -0.28249E-04 2375 0.109E-02 0.762E-02
RMM: 13 -0.162909209071E+04 0.91086E-04 -0.83121E-05 2210 0.620E-03 0.277E-02
RMM: 14 -0.162909208182E+04 0.88951E-05 -0.25977E-05 1600 0.294E-03
3300 T= 1467. E= -.14737142E+04 F= -.16290921E+04 E0= -.16290704E+04 EK= 0.54418E+02 SP= 0.10E+03 SK= 0.14E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162920242360E+04 -0.11033E+00 -0.14358E+00 2422 0.833E-01 0.639E-01
RMM: 2 -0.162942355146E+04 -0.22113E+00 -0.41083E-01 2909 0.326E-01 0.274E+00
RMM: 3 -0.162929431753E+04 0.12923E+00 -0.60606E-02 2579 0.140E-01 0.148E+00
RMM: 4 -0.162935066540E+04 -0.56348E-01 -0.39227E-02 2614 0.101E-01 0.135E+00
RMM: 5 -0.162934508073E+04 0.55847E-02 -0.16298E-02 2503 0.667E-02 0.159E+00
RMM: 6 -0.162924916242E+04 0.95918E-01 -0.82240E-03 2499 0.497E-02 0.577E-01
RMM: 7 -0.162924613804E+04 0.30244E-02 -0.48463E-03 2552 0.390E-02 0.284E-01
RMM: 8 -0.162925773596E+04 -0.11598E-01 -0.41371E-03 2595 0.321E-02 0.508E-01
RMM: 9 -0.162924559508E+04 0.12141E-01 -0.21659E-03 2530 0.248E-02 0.230E-01
RMM: 10 -0.162924487118E+04 0.72389E-03 -0.11829E-03 2510 0.207E-02 0.185E-01
RMM: 11 -0.162924429449E+04 0.57670E-03 -0.57954E-04 2474 0.150E-02 0.104E-01
RMM: 12 -0.162924413391E+04 0.16057E-03 -0.20878E-04 2342 0.964E-03 0.595E-02
RMM: 13 -0.162924405579E+04 0.78123E-04 -0.69572E-05 2100 0.536E-03 0.274E-02
RMM: 14 -0.162924405022E+04 0.55715E-05 -0.24504E-05 1570 0.292E-03
3301 T= 1487. E= -.14737283E+04 F= -.16292441E+04 E0= -.16292216E+04 EK= 0.55175E+02 SP= 0.10E+03 SK= 0.15E+00
Information: wavefunction orthogonal band 1208 0.8863
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162893559777E+04 0.30846E+00 -0.15220E+00 2420 0.850E-01 0.623E-01
RMM: 2 -0.162900901292E+04 -0.73415E-01 -0.43397E-01 2912 0.335E-01 0.102E+00
RMM: 3 -0.162924055261E+04 -0.23154E+00 -0.68646E-02 2582 0.145E-01 0.292E+00
RMM: 4 -0.162980604546E+04 -0.56549E+00 -0.60133E-02 2529 0.126E-01 0.513E+00
RMM: 5 -0.162899044134E+04 0.81560E+00 -0.31266E-02 2506 0.103E-01 0.704E-01
RMM: 6 -0.162898649229E+04 0.39490E-02 -0.11144E-02 2486 0.683E-02 0.374E-01
RMM: 7 -0.162899737771E+04 -0.10885E-01 -0.67961E-03 2564 0.396E-02 0.667E-01
RMM: 8 -0.162898195500E+04 0.15423E-01 -0.27943E-03 2470 0.309E-02 0.249E-01
RMM: 9 -0.162898161405E+04 0.34095E-03 -0.15546E-03 2503 0.231E-02 0.199E-01
RMM: 10 -0.162898340160E+04 -0.17875E-02 -0.12112E-03 2549 0.200E-02 0.239E-01
RMM: 11 -0.162898346352E+04 -0.61919E-04 -0.11015E-03 2613 0.162E-02 0.219E-01
RMM: 12 -0.162898105876E+04 0.24048E-02 -0.45228E-04 2491 0.125E-02 0.590E-02
RMM: 13 -0.162898100932E+04 0.49437E-04 -0.10891E-04 2281 0.688E-03 0.409E-02
RMM: 14 -0.162898099423E+04 0.15093E-04 -0.47342E-05 1813 0.380E-03 0.286E-02
RMM: 15 -0.162898097742E+04 0.16808E-04 -0.14879E-05 1420 0.234E-03 0.164E-02
RMM: 16 -0.162898097339E+04 0.40289E-05 -0.65179E-06 1371 0.158E-03
3302 T= 1497. E= -.14737282E+04 F= -.16289810E+04 E0= -.16289615E+04 EK= 0.55549E+02 SP= 0.10E+03 SK= 0.15E+00
Information: wavefunction orthogonal band 1209 0.8605
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162824730293E+04 0.73367E+00 -0.16292E+00 2421 0.879E-01 0.608E-01
RMM: 2 -0.162841908709E+04 -0.17178E+00 -0.44730E-01 2891 0.347E-01 0.227E+00
RMM: 3 -0.162835589431E+04 0.63193E-01 -0.65494E-02 2618 0.144E-01 0.164E+00
RMM: 4 -0.162838262690E+04 -0.26733E-01 -0.28059E-02 2591 0.929E-02 0.120E+00
RMM: 5 -0.162835024413E+04 0.32383E-01 -0.11790E-02 2502 0.590E-02 0.141E+00
RMM: 6 -0.162829716860E+04 0.53076E-01 -0.70567E-03 2510 0.475E-02 0.400E-01
RMM: 7 -0.162829696412E+04 0.20448E-03 -0.33506E-03 2489 0.351E-02 0.337E-01
RMM: 8 -0.162830711127E+04 -0.10147E-01 -0.37384E-03 2625 0.296E-02 0.470E-01
RMM: 9 -0.162829672974E+04 0.10382E-01 -0.24901E-03 2594 0.253E-02 0.261E-01
RMM: 10 -0.162829519300E+04 0.15367E-02 -0.12904E-03 2512 0.222E-02 0.167E-01
RMM: 11 -0.162829494557E+04 0.24744E-03 -0.49211E-04 2441 0.148E-02 0.102E-01
RMM: 12 -0.162829473325E+04 0.21232E-03 -0.16948E-04 2312 0.837E-03 0.472E-02
RMM: 13 -0.162829470073E+04 0.32523E-04 -0.49863E-05 1901 0.459E-03 0.219E-02
RMM: 14 -0.162829469961E+04 0.11197E-05 -0.23035E-05 1544 0.261E-03
3303 T= 1496. E= -.14737171E+04 F= -.16282947E+04 E0= -.16282804E+04 EK= 0.55515E+02 SP= 0.99E+02 SK= 0.15E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162729228046E+04 0.10024E+01 -0.16851E+00 2420 0.903E-01 0.626E-01
RMM: 2 -0.162738466969E+04 -0.92389E-01 -0.46308E-01 2904 0.352E-01 0.121E+00
RMM: 3 -0.162752187809E+04 -0.13721E+00 -0.70125E-02 2590 0.148E-01 0.252E+00
RMM: 4 -0.162801965216E+04 -0.49777E+00 -0.58797E-02 2509 0.128E-01 0.491E+00
RMM: 5 -0.162739484274E+04 0.62481E+00 -0.35190E-02 2510 0.107E-01 0.943E-01
RMM: 6 -0.162735284400E+04 0.41999E-01 -0.11085E-02 2492 0.674E-02 0.538E-01
RMM: 7 -0.162734416726E+04 0.86767E-02 -0.59502E-03 2504 0.434E-02 0.393E-01
RMM: 8 -0.162734181586E+04 0.23514E-02 -0.20196E-03 2420 0.295E-02 0.197E-01
RMM: 9 -0.162734411554E+04 -0.22997E-02 -0.14119E-03 2487 0.229E-02 0.275E-01
RMM: 10 -0.162734554778E+04 -0.14322E-02 -0.20498E-03 2694 0.217E-02 0.331E-01
RMM: 11 -0.162734165014E+04 0.38976E-02 -0.11733E-03 2581 0.189E-02 0.103E-01
RMM: 12 -0.162734146674E+04 0.18340E-03 -0.26129E-04 2363 0.107E-02 0.635E-02
RMM: 13 -0.162734138589E+04 0.80846E-04 -0.92711E-05 2251 0.566E-03 0.372E-02
RMM: 14 -0.162734135929E+04 0.26600E-04 -0.28755E-05 1642 0.339E-03 0.203E-02
RMM: 15 -0.162734135624E+04 0.30577E-05 -0.13491E-05 1405 0.213E-03
3304 T= 1489. E= -.14736991E+04 F= -.16273414E+04 E0= -.16273318E+04 EK= 0.55223E+02 SP= 0.98E+02 SK= 0.15E+00
Information: wavefunction orthogonal band 1203 0.8666
Information: wavefunction orthogonal band 1208 0.8794
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162640805331E+04 0.93331E+00 -0.17232E+00 2420 0.914E-01 0.606E-01
RMM: 2 -0.162652133393E+04 -0.11328E+00 -0.48407E-01 2908 0.356E-01 0.152E+00
RMM: 3 -0.162657323205E+04 -0.51898E-01 -0.66340E-02 2637 0.145E-01 0.217E+00
RMM: 4 -0.162704574861E+04 -0.47252E+00 -0.57665E-02 2582 0.114E-01 0.345E+00
RMM: 5 -0.162651872500E+04 0.52702E+00 -0.35252E-02 2533 0.100E-01 0.146E+00
RMM: 6 -0.162646238447E+04 0.56341E-01 -0.13556E-02 2488 0.681E-02 0.458E-01
RMM: 7 -0.162646317636E+04 -0.79189E-03 -0.67432E-03 2576 0.423E-02 0.362E-01
RMM: 8 -0.162646955275E+04 -0.63764E-02 -0.39934E-03 2528 0.334E-02 0.449E-01
RMM: 9 -0.162646122491E+04 0.83278E-02 -0.23615E-03 2522 0.258E-02 0.270E-01
RMM: 10 -0.162645942937E+04 0.17955E-02 -0.14864E-03 2518 0.232E-02 0.186E-01
RMM: 11 -0.162645888537E+04 0.54401E-03 -0.65892E-04 2454 0.170E-02 0.119E-01
RMM: 12 -0.162645869699E+04 0.18838E-03 -0.25617E-04 2360 0.108E-02 0.649E-02
RMM: 13 -0.162645862536E+04 0.71634E-04 -0.76111E-05 2199 0.604E-03 0.259E-02
RMM: 14 -0.162645862428E+04 0.10717E-05 -0.27427E-05 1616 0.312E-03
3305 T= 1483. E= -.14736683E+04 F= -.16264586E+04 E0= -.16264511E+04 EK= 0.55021E+02 SP= 0.98E+02 SK= 0.16E+00
Information: wavefunction orthogonal band 1206 0.8945
Information: wavefunction orthogonal band 1207 0.8827
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162602364583E+04 0.43498E+00 -0.15952E+00 2420 0.886E-01 0.591E-01
RMM: 2 -0.162608319114E+04 -0.59545E-01 -0.43709E-01 2919 0.339E-01 0.635E-01
RMM: 3 -0.162643762653E+04 -0.35444E+00 -0.69243E-02 2594 0.145E-01 0.346E+00
RMM: 4 -0.162642281690E+04 0.14810E-01 -0.47036E-02 2505 0.118E-01 0.309E+00
RMM: 5 -0.162620167150E+04 0.22115E+00 -0.30559E-02 2526 0.957E-02 0.198E+00
RMM: 6 -0.162607194738E+04 0.12972E+00 -0.14033E-02 2492 0.695E-02 0.393E-01
RMM: 7 -0.162607362386E+04 -0.16765E-02 -0.70067E-03 2547 0.452E-02 0.393E-01
RMM: 8 -0.162607018856E+04 0.34353E-02 -0.21633E-03 2430 0.292E-02 0.205E-01
RMM: 9 -0.162607760897E+04 -0.74204E-02 -0.24015E-03 2587 0.240E-02 0.369E-01
RMM: 10 -0.162607057355E+04 0.70354E-02 -0.19673E-03 2611 0.226E-02 0.228E-01
RMM: 11 -0.162606980242E+04 0.77114E-03 -0.86250E-04 2513 0.176E-02 0.139E-01
RMM: 12 -0.162606930642E+04 0.49599E-03 -0.29902E-04 2360 0.113E-02 0.541E-02
RMM: 13 -0.162606926463E+04 0.41792E-04 -0.84940E-05 2218 0.608E-03 0.310E-02
RMM: 14 -0.162606925345E+04 0.11175E-04 -0.29317E-05 1646 0.326E-03 0.194E-02
RMM: 15 -0.162606925124E+04 0.22132E-05 -0.11505E-05 1390 0.205E-03
3306 T= 1491. E= -.14736535E+04 F= -.16260693E+04 E0= -.16260621E+04 EK= 0.55313E+02 SP= 0.97E+02 SK= 0.17E+00
Information: wavefunction orthogonal band 1210 0.8858
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162635517994E+04 -0.28593E+00 -0.15473E+00 2420 0.874E-01 0.588E-01
RMM: 2 -0.162653605664E+04 -0.18088E+00 -0.43223E-01 2902 0.336E-01 0.240E+00
RMM: 3 -0.162643510859E+04 0.10095E+00 -0.59430E-02 2622 0.139E-01 0.129E+00
RMM: 4 -0.162645491578E+04 -0.19807E-01 -0.24639E-02 2652 0.859E-02 0.986E-01
RMM: 5 -0.162644798558E+04 0.69302E-02 -0.10946E-02 2489 0.557E-02 0.120E+00
RMM: 6 -0.162641077189E+04 0.37214E-01 -0.80441E-03 2527 0.487E-02 0.578E-01
RMM: 7 -0.162640151530E+04 0.92566E-02 -0.35210E-03 2474 0.353E-02 0.347E-01
RMM: 8 -0.162640048000E+04 0.10353E-02 -0.20399E-03 2478 0.281E-02 0.248E-01
RMM: 9 -0.162640593151E+04 -0.54515E-02 -0.22027E-03 2609 0.247E-02 0.340E-01
RMM: 10 -0.162640013874E+04 0.57928E-02 -0.15009E-03 2587 0.200E-02 0.202E-01
RMM: 11 -0.162639923308E+04 0.90566E-03 -0.54972E-04 2451 0.152E-02 0.845E-02
RMM: 12 -0.162639915756E+04 0.75511E-04 -0.17977E-04 2326 0.850E-03 0.557E-02
RMM: 13 -0.162639906760E+04 0.89969E-04 -0.58498E-05 1993 0.488E-03 0.244E-02
RMM: 14 -0.162639905712E+04 0.10476E-04 -0.18167E-05 1482 0.264E-03 0.160E-02
RMM: 15 -0.162639905445E+04 0.26706E-05 -0.82295E-06 1375 0.174E-03
3307 T= 1518. E= -.14736688E+04 F= -.16263991E+04 E0= -.16263922E+04 EK= 0.56310E+02 SP= 0.96E+02 SK= 0.16E+00
Information: wavefunction orthogonal band 1209 0.8868
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162725304864E+04 -0.85399E+00 -0.15085E+00 2420 0.875E-01 0.624E-01
RMM: 2 -0.162746679438E+04 -0.21375E+00 -0.41770E-01 2891 0.331E-01 0.264E+00
RMM: 3 -0.162733671120E+04 0.13008E+00 -0.61062E-02 2607 0.141E-01 0.139E+00
RMM: 4 -0.162752238503E+04 -0.18567E+00 -0.32078E-02 2569 0.961E-02 0.214E+00
RMM: 5 -0.162730600964E+04 0.21638E+00 -0.13650E-02 2472 0.667E-02 0.744E-01
RMM: 6 -0.162730181102E+04 0.41986E-02 -0.80560E-03 2528 0.498E-02 0.463E-01
RMM: 7 -0.162729714501E+04 0.46660E-02 -0.33263E-03 2478 0.334E-02 0.361E-01
RMM: 8 -0.162729658447E+04 0.56054E-03 -0.19498E-03 2490 0.269E-02 0.245E-01
RMM: 9 -0.162730363998E+04 -0.70555E-02 -0.20881E-03 2614 0.224E-02 0.384E-01
RMM: 10 -0.162729534277E+04 0.82972E-02 -0.14922E-03 2589 0.213E-02 0.152E-01
RMM: 11 -0.162729517075E+04 0.17202E-03 -0.49531E-04 2457 0.143E-02 0.101E-01
RMM: 12 -0.162729499051E+04 0.18024E-03 -0.16596E-04 2297 0.840E-03 0.572E-02
RMM: 13 -0.162729493526E+04 0.55247E-04 -0.58324E-05 1980 0.475E-03 0.279E-02
RMM: 14 -0.162729492390E+04 0.11361E-04 -0.20580E-05 1535 0.276E-03 0.150E-02
RMM: 15 -0.162729492409E+04 -0.18867E-06 -0.83619E-06 1376 0.177E-03
3308 T= 1559. E= -.14737068E+04 F= -.16272949E+04 E0= -.16272885E+04 EK= 0.57848E+02 SP= 0.96E+02 SK= 0.15E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162822394541E+04 -0.92902E+00 -0.15448E+00 2420 0.882E-01 0.678E-01
RMM: 2 -0.162841142798E+04 -0.18748E+00 -0.43420E-01 2890 0.336E-01 0.228E+00
RMM: 3 -0.162835252518E+04 0.58903E-01 -0.64766E-02 2616 0.144E-01 0.197E+00
RMM: 4 -0.162874609786E+04 -0.39357E+00 -0.60057E-02 2581 0.117E-01 0.289E+00
RMM: 5 -0.162836174521E+04 0.38435E+00 -0.32804E-02 2515 0.959E-02 0.159E+00
RMM: 6 -0.162827056970E+04 0.91176E-01 -0.15334E-02 2507 0.699E-02 0.426E-01
RMM: 7 -0.162827171117E+04 -0.11415E-02 -0.71561E-03 2586 0.436E-02 0.373E-01
RMM: 8 -0.162827006665E+04 0.16445E-02 -0.24396E-03 2439 0.298E-02 0.257E-01
RMM: 9 -0.162827604224E+04 -0.59756E-02 -0.24076E-03 2577 0.242E-02 0.410E-01
RMM: 10 -0.162826865105E+04 0.73912E-02 -0.14725E-03 2540 0.222E-02 0.192E-01
RMM: 11 -0.162826812242E+04 0.52864E-03 -0.68811E-04 2483 0.165E-02 0.125E-01
RMM: 12 -0.162826791381E+04 0.20860E-03 -0.25045E-04 2338 0.106E-02 0.648E-02
RMM: 13 -0.162826786552E+04 0.48294E-04 -0.82868E-05 2232 0.592E-03 0.365E-02
RMM: 14 -0.162826784907E+04 0.16453E-04 -0.29298E-05 1633 0.330E-03 0.240E-02
RMM: 15 -0.162826784406E+04 0.50026E-05 -0.13612E-05 1409 0.227E-03
3309 T= 1602. E= -.14737452E+04 F= -.16282678E+04 E0= -.16282620E+04 EK= 0.59425E+02 SP= 0.95E+02 SK= 0.12E+00
Information: wavefunction orthogonal band 1206 0.8967
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162874512896E+04 -0.47728E+00 -0.15970E+00 2421 0.893E-01 0.695E-01
RMM: 2 -0.162879228428E+04 -0.47155E-01 -0.43368E-01 2895 0.340E-01 0.609E-01
RMM: 3 -0.162993534383E+04 -0.11431E+01 -0.10363E-01 2554 0.174E-01 0.676E+00
RMM: 4 -0.162886524407E+04 0.10701E+01 -0.51068E-02 2456 0.133E-01 0.147E+00
RMM: 5 -0.162885963962E+04 0.56044E-02 -0.20461E-02 2478 0.894E-02 0.139E+00
RMM: 6 -0.162882167428E+04 0.37965E-01 -0.11751E-02 2571 0.538E-02 0.741E-01
RMM: 7 -0.162879515488E+04 0.26519E-01 -0.65524E-03 2500 0.460E-02 0.433E-01
RMM: 8 -0.162879813724E+04 -0.29824E-02 -0.35378E-03 2515 0.332E-02 0.419E-01
RMM: 9 -0.162879203311E+04 0.61041E-02 -0.20519E-03 2508 0.245E-02 0.270E-01
RMM: 10 -0.162879026525E+04 0.17679E-02 -0.11777E-03 2487 0.211E-02 0.198E-01
RMM: 11 -0.162879001494E+04 0.25031E-03 -0.76444E-04 2494 0.175E-02 0.148E-01
RMM: 12 -0.162878976129E+04 0.25365E-03 -0.35182E-04 2448 0.124E-02 0.977E-02
RMM: 13 -0.162878963232E+04 0.12897E-03 -0.12712E-04 2294 0.760E-03 0.491E-02
RMM: 14 -0.162878961370E+04 0.18622E-04 -0.45320E-05 1793 0.419E-03 0.294E-02
RMM: 15 -0.162878960512E+04 0.85799E-05 -0.17965E-05 1472 0.258E-03
3310 T= 1630. E= -.14737606E+04 F= -.16287896E+04 E0= -.16287846E+04 EK= 0.60487E+02 SP= 0.94E+02 SK= 0.76E-01
Information: wavefunction orthogonal band 1210 0.8859
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162858934497E+04 0.20027E+00 -0.16908E+00 2421 0.924E-01 0.701E-01
RMM: 2 -0.162864707541E+04 -0.57730E-01 -0.42698E-01 2888 0.348E-01 0.899E-01
RMM: 3 -0.162922303265E+04 -0.57596E+00 -0.84412E-02 2585 0.159E-01 0.480E+00
RMM: 4 -0.162864951038E+04 0.57352E+00 -0.31615E-02 2440 0.111E-01 0.729E-01
RMM: 5 -0.162869104265E+04 -0.41532E-01 -0.16528E-02 2583 0.703E-02 0.105E+00
RMM: 6 -0.162865388294E+04 0.37160E-01 -0.71873E-03 2488 0.451E-02 0.814E-01
RMM: 7 -0.162863794020E+04 0.15943E-01 -0.55842E-03 2544 0.407E-02 0.424E-01
RMM: 8 -0.162863660215E+04 0.13380E-02 -0.26035E-03 2501 0.298E-02 0.288E-01
RMM: 9 -0.162863941566E+04 -0.28135E-02 -0.18327E-03 2537 0.217E-02 0.374E-01
RMM: 10 -0.162863419910E+04 0.52166E-02 -0.14815E-03 2552 0.229E-02 0.190E-01
RMM: 11 -0.162863423227E+04 -0.33171E-04 -0.96245E-04 2541 0.186E-02 0.153E-01
RMM: 12 -0.162863362155E+04 0.61072E-03 -0.33343E-04 2437 0.117E-02 0.694E-02
RMM: 13 -0.162863350841E+04 0.11314E-03 -0.95107E-05 2264 0.641E-03 0.348E-02
RMM: 14 -0.162863349831E+04 0.10093E-04 -0.32157E-05 1659 0.340E-03 0.238E-02
RMM: 15 -0.162863349494E+04 0.33726E-05 -0.13546E-05 1403 0.221E-03
3311 T= 1638. E= -.14737394E+04 F= -.16286335E+04 E0= -.16286282E+04 EK= 0.60784E+02 SP= 0.94E+02 SK= 0.41E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162800020807E+04 0.63329E+00 -0.17862E+00 2420 0.945E-01 0.676E-01
RMM: 2 -0.162811284050E+04 -0.11263E+00 -0.46528E-01 2888 0.359E-01 0.157E+00
RMM: 3 -0.162821619511E+04 -0.10335E+00 -0.70836E-02 2635 0.150E-01 0.265E+00
RMM: 4 -0.162811855726E+04 0.97638E-01 -0.34407E-02 2523 0.104E-01 0.112E+00
RMM: 5 -0.162805436830E+04 0.64189E-01 -0.12871E-02 2453 0.681E-02 0.497E-01
RMM: 6 -0.162806400855E+04 -0.96403E-02 -0.64677E-03 2552 0.442E-02 0.574E-01
RMM: 7 -0.162806884873E+04 -0.48402E-02 -0.40444E-03 2525 0.308E-02 0.849E-01
RMM: 8 -0.162805964449E+04 0.92042E-02 -0.49372E-03 2674 0.362E-02 0.574E-01
RMM: 9 -0.162804991303E+04 0.97315E-02 -0.32109E-03 2621 0.300E-02 0.303E-01
RMM: 10 -0.162804833646E+04 0.15766E-02 -0.17090E-03 2524 0.254E-02 0.195E-01
RMM: 11 -0.162804803547E+04 0.30099E-03 -0.68735E-04 2434 0.177E-02 0.107E-01
RMM: 12 -0.162804789815E+04 0.13732E-03 -0.23995E-04 2366 0.103E-02 0.652E-02
RMM: 13 -0.162804782799E+04 0.70164E-04 -0.76133E-05 2189 0.567E-03 0.318E-02
RMM: 14 -0.162804781380E+04 0.14191E-04 -0.30636E-05 1666 0.325E-03 0.221E-02
RMM: 15 -0.162804781016E+04 0.36358E-05 -0.13250E-05 1402 0.220E-03
3312 T= 1631. E= -.14737088E+04 F= -.16280478E+04 E0= -.16280411E+04 EK= 0.60524E+02 SP= 0.94E+02 SK= 0.16E-01
Information: wavefunction orthogonal band 1203 0.8982
Information: wavefunction orthogonal band 1208 0.8380
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162743970126E+04 0.60811E+00 -0.17448E+00 2420 0.940E-01 0.655E-01
RMM: 2 -0.162754792927E+04 -0.10823E+00 -0.45677E-01 2887 0.355E-01 0.152E+00
RMM: 3 -0.162763619211E+04 -0.88263E-01 -0.68894E-02 2640 0.148E-01 0.248E+00
RMM: 4 -0.162762870692E+04 0.74852E-02 -0.36893E-02 2534 0.105E-01 0.161E+00
RMM: 5 -0.162756835730E+04 0.60350E-01 -0.16817E-02 2471 0.728E-02 0.150E+00
RMM: 6 -0.162749267693E+04 0.75680E-01 -0.91664E-03 2503 0.537E-02 0.498E-01
RMM: 7 -0.162748936863E+04 0.33083E-02 -0.46420E-03 2516 0.398E-02 0.386E-01
RMM: 8 -0.162749833756E+04 -0.89689E-02 -0.42070E-03 2582 0.338E-02 0.506E-01
RMM: 9 -0.162748916131E+04 0.91763E-02 -0.28927E-03 2570 0.285E-02 0.315E-01
RMM: 10 -0.162748705457E+04 0.21067E-02 -0.16912E-03 2524 0.252E-02 0.190E-01
RMM: 11 -0.162748666680E+04 0.38777E-03 -0.76329E-04 2454 0.183E-02 0.117E-01
RMM: 12 -0.162748651363E+04 0.15317E-03 -0.26167E-04 2376 0.110E-02 0.702E-02
RMM: 13 -0.162748645105E+04 0.62585E-04 -0.80592E-05 2192 0.585E-03 0.377E-02
RMM: 14 -0.162748643614E+04 0.14903E-04 -0.31230E-05 1657 0.342E-03 0.234E-02
RMM: 15 -0.162748643418E+04 0.19580E-05 -0.14612E-05 1427 0.226E-03
3313 T= 1621. E= -.14736820E+04 F= -.16274864E+04 E0= -.16274779E+04 EK= 0.60152E+02 SP= 0.94E+02 SK= 0.32E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162724067014E+04 0.24577E+00 -0.17097E+00 2421 0.924E-01 0.630E-01
RMM: 2 -0.162735408719E+04 -0.11342E+00 -0.47053E-01 2905 0.350E-01 0.161E+00
RMM: 3 -0.162741096555E+04 -0.56878E-01 -0.68156E-02 2592 0.149E-01 0.210E+00
RMM: 4 -0.162799079200E+04 -0.57983E+00 -0.61805E-02 2528 0.126E-01 0.476E+00
RMM: 5 -0.162731121500E+04 0.67958E+00 -0.32059E-02 2503 0.102E-01 0.807E-01
RMM: 6 -0.162730371480E+04 0.75002E-02 -0.11960E-02 2516 0.653E-02 0.586E-01
RMM: 7 -0.162729201127E+04 0.11704E-01 -0.52752E-03 2484 0.412E-02 0.402E-01
RMM: 8 -0.162729607184E+04 -0.40606E-02 -0.34347E-03 2531 0.323E-02 0.379E-01
RMM: 9 -0.162729199444E+04 0.40774E-02 -0.21507E-03 2524 0.242E-02 0.303E-01
RMM: 10 -0.162728927171E+04 0.27227E-02 -0.15556E-03 2538 0.234E-02 0.222E-01
RMM: 11 -0.162728890981E+04 0.36190E-03 -0.84736E-04 2483 0.187E-02 0.133E-01
RMM: 12 -0.162728856229E+04 0.34751E-03 -0.31115E-04 2404 0.119E-02 0.676E-02
RMM: 13 -0.162728851035E+04 0.51942E-04 -0.92344E-05 2254 0.640E-03 0.341E-02
RMM: 14 -0.162728849486E+04 0.15488E-04 -0.34003E-05 1669 0.349E-03 0.197E-02
RMM: 15 -0.162728849519E+04 -0.32136E-06 -0.14276E-05 1419 0.225E-03
3314 T= 1617. E= -.14736797E+04 F= -.16272885E+04 E0= -.16272769E+04 EK= 0.59999E+02 SP= 0.94E+02 SK= 0.81E-04
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162742608687E+04 -0.13759E+00 -0.17355E+00 2420 0.921E-01 0.654E-01
RMM: 2 -0.162751632616E+04 -0.90239E-01 -0.49051E-01 2926 0.351E-01 0.968E-01
RMM: 3 -0.162774788923E+04 -0.23156E+00 -0.76111E-02 2582 0.153E-01 0.300E+00
RMM: 4 -0.162789679038E+04 -0.14890E+00 -0.55633E-02 2494 0.128E-01 0.392E+00
RMM: 5 -0.162766530197E+04 0.23149E+00 -0.36944E-02 2521 0.104E-01 0.204E+00
RMM: 6 -0.162748207903E+04 0.18322E+00 -0.16270E-02 2484 0.765E-02 0.502E-01
RMM: 7 -0.162748109676E+04 0.98227E-03 -0.80834E-03 2545 0.489E-02 0.424E-01
RMM: 8 -0.162749413633E+04 -0.13040E-01 -0.55454E-03 2555 0.370E-02 0.630E-01
RMM: 9 -0.162747750677E+04 0.16630E-01 -0.28936E-03 2523 0.299E-02 0.260E-01
RMM: 10 -0.162747722581E+04 0.28096E-03 -0.18437E-03 2536 0.245E-02 0.197E-01
RMM: 11 -0.162747725354E+04 -0.27729E-04 -0.10120E-03 2495 0.191E-02 0.158E-01
RMM: 12 -0.162747642683E+04 0.82670E-03 -0.47183E-04 2467 0.131E-02 0.834E-02
RMM: 13 -0.162747618652E+04 0.24031E-03 -0.13594E-04 2304 0.782E-03 0.373E-02
RMM: 14 -0.162747616993E+04 0.16587E-04 -0.45171E-05 1781 0.417E-03 0.202E-02
RMM: 15 -0.162747616832E+04 0.16089E-05 -0.17924E-05 1474 0.252E-03
3315 T= 1620. E= -.14736897E+04 F= -.16274762E+04 E0= -.16274578E+04 EK= 0.60102E+02 SP= 0.94E+02 SK= 0.56E-02
Information: wavefunction orthogonal band 1207 0.8822
Information: wavefunction orthogonal band 1210 0.8488
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162779805986E+04 -0.32189E+00 -0.17159E+00 2420 0.923E-01 0.665E-01
RMM: 2 -0.162785937721E+04 -0.61317E-01 -0.45794E-01 2927 0.347E-01 0.741E-01
RMM: 3 -0.162849484460E+04 -0.63547E+00 -0.87090E-02 2600 0.158E-01 0.498E+00
RMM: 4 -0.162801269041E+04 0.48215E+00 -0.50593E-02 2473 0.129E-01 0.193E+00
RMM: 5 -0.162803334793E+04 -0.20658E-01 -0.28876E-02 2510 0.945E-02 0.238E+00
RMM: 6 -0.162785885553E+04 0.17449E+00 -0.15788E-02 2510 0.702E-02 0.659E-01
RMM: 7 -0.162784978452E+04 0.90710E-02 -0.58543E-03 2467 0.492E-02 0.432E-01
RMM: 8 -0.162786189465E+04 -0.12110E-01 -0.52525E-03 2561 0.357E-02 0.653E-01
RMM: 9 -0.162784626382E+04 0.15631E-01 -0.29204E-03 2541 0.303E-02 0.226E-01
RMM: 10 -0.162784591996E+04 0.34386E-03 -0.14790E-03 2481 0.239E-02 0.186E-01
RMM: 11 -0.162784569659E+04 0.22337E-03 -0.74511E-04 2457 0.182E-02 0.145E-01
RMM: 12 -0.162784539117E+04 0.30542E-03 -0.30465E-04 2403 0.114E-02 0.709E-02
RMM: 13 -0.162784532688E+04 0.64291E-04 -0.11165E-04 2325 0.667E-03 0.351E-02
RMM: 14 -0.162784530981E+04 0.17068E-04 -0.52807E-05 1860 0.380E-03 0.271E-02
RMM: 15 -0.162784530055E+04 0.92590E-05 -0.16869E-05 1451 0.245E-03
3316 T= 1625. E= -.14736966E+04 F= -.16278453E+04 E0= -.16278184E+04 EK= 0.60271E+02 SP= 0.94E+02 SK= 0.20E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162819622605E+04 -0.35092E+00 -0.17415E+00 2420 0.925E-01 0.694E-01
RMM: 2 -0.162829818214E+04 -0.10196E+00 -0.47646E-01 2915 0.351E-01 0.154E+00
RMM: 3 -0.162846647867E+04 -0.16830E+00 -0.70655E-02 2593 0.150E-01 0.294E+00
RMM: 4 -0.162840840557E+04 0.58073E-01 -0.45231E-02 2575 0.110E-01 0.150E+00
RMM: 5 -0.162837569753E+04 0.32708E-01 -0.19921E-02 2498 0.765E-02 0.209E+00
RMM: 6 -0.162825072060E+04 0.12498E+00 -0.13225E-02 2519 0.645E-02 0.595E-01
RMM: 7 -0.162824877397E+04 0.19466E-02 -0.65592E-03 2516 0.468E-02 0.416E-01
RMM: 8 -0.162826544359E+04 -0.16670E-01 -0.49090E-03 2557 0.359E-02 0.603E-01
RMM: 9 -0.162824770759E+04 0.17736E-01 -0.31670E-03 2545 0.298E-02 0.272E-01
RMM: 10 -0.162824650026E+04 0.12073E-02 -0.16338E-03 2496 0.246E-02 0.252E-01
RMM: 11 -0.162824569017E+04 0.81008E-03 -0.87824E-04 2472 0.192E-02 0.140E-01
RMM: 12 -0.162824535918E+04 0.33099E-03 -0.32334E-04 2411 0.121E-02 0.757E-02
RMM: 13 -0.162824530106E+04 0.58115E-04 -0.10510E-04 2278 0.685E-03 0.395E-02
RMM: 14 -0.162824528233E+04 0.18732E-04 -0.38078E-05 1703 0.375E-03 0.265E-02
RMM: 15 -0.162824527843E+04 0.39077E-05 -0.15111E-05 1429 0.240E-03
3317 T= 1627. E= -.14737028E+04 F= -.16282453E+04 E0= -.16282117E+04 EK= 0.60348E+02 SP= 0.94E+02 SK= 0.45E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162855764048E+04 -0.31236E+00 -0.17385E+00 2420 0.917E-01 0.683E-01
RMM: 2 -0.162860549617E+04 -0.47856E-01 -0.49704E-01 2925 0.352E-01 0.364E-01
RMM: 3 -0.162915408372E+04 -0.54859E+00 -0.86360E-02 2616 0.158E-01 0.345E+00
RMM: 4 -0.162868800247E+04 0.46608E+00 -0.30669E-02 2492 0.101E-01 0.194E+00
RMM: 5 -0.162865101445E+04 0.36988E-01 -0.20246E-02 2538 0.776E-02 0.106E+00
RMM: 6 -0.162862793414E+04 0.23080E-01 -0.85067E-03 2550 0.484E-02 0.802E-01
RMM: 7 -0.162861118246E+04 0.16752E-01 -0.44211E-03 2486 0.405E-02 0.335E-01
RMM: 8 -0.162861141843E+04 -0.23597E-03 -0.18744E-03 2440 0.277E-02 0.283E-01
RMM: 9 -0.162861527208E+04 -0.38536E-02 -0.19857E-03 2565 0.241E-02 0.365E-01
RMM: 10 -0.162861178662E+04 0.34855E-02 -0.17723E-03 2609 0.220E-02 0.273E-01
RMM: 11 -0.162860986584E+04 0.19208E-02 -0.95800E-04 2520 0.192E-02 0.113E-01
RMM: 12 -0.162860966742E+04 0.19842E-03 -0.31062E-04 2403 0.119E-02 0.565E-02
RMM: 13 -0.162860963989E+04 0.27527E-04 -0.81089E-05 2231 0.580E-03 0.393E-02
RMM: 14 -0.162860961120E+04 0.28692E-04 -0.29881E-05 1648 0.313E-03 0.242E-02
RMM: 15 -0.162860960611E+04 0.50924E-05 -0.11027E-05 1380 0.205E-03
3318 T= 1625. E= -.14737005E+04 F= -.16286096E+04 E0= -.16285717E+04 EK= 0.60272E+02 SP= 0.95E+02 SK= 0.79E-01
Information: wavefunction orthogonal band 1208 0.8657
Information: wavefunction orthogonal band 1209 0.8869
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162885952129E+04 -0.24991E+00 -0.16667E+00 2420 0.899E-01 0.655E-01
RMM: 2 -0.162892710767E+04 -0.67586E-01 -0.46481E-01 2919 0.346E-01 0.995E-01
RMM: 3 -0.162930243951E+04 -0.37533E+00 -0.75000E-02 2598 0.151E-01 0.405E+00
RMM: 4 -0.162913036242E+04 0.17208E+00 -0.37540E-02 2494 0.112E-01 0.219E+00
RMM: 5 -0.162893862621E+04 0.19174E+00 -0.15927E-02 2472 0.759E-02 0.118E+00
RMM: 6 -0.162892199801E+04 0.16628E-01 -0.10952E-02 2516 0.596E-02 0.691E-01
RMM: 7 -0.162891040448E+04 0.11594E-01 -0.40436E-03 2460 0.390E-02 0.374E-01
RMM: 8 -0.162891617211E+04 -0.57676E-02 -0.30430E-03 2566 0.288E-02 0.376E-01
RMM: 9 -0.162891271710E+04 0.34550E-02 -0.24427E-03 2584 0.244E-02 0.327E-01
RMM: 10 -0.162890941987E+04 0.32972E-02 -0.17799E-03 2580 0.233E-02 0.212E-01
RMM: 11 -0.162890925512E+04 0.16474E-03 -0.10656E-03 2536 0.192E-02 0.177E-01
RMM: 12 -0.162890852431E+04 0.73081E-03 -0.45229E-04 2461 0.136E-02 0.962E-02
RMM: 13 -0.162890831799E+04 0.20632E-03 -0.13148E-04 2300 0.770E-03 0.384E-02
RMM: 14 -0.162890830094E+04 0.17054E-04 -0.41264E-05 1738 0.391E-03 0.238E-02
RMM: 15 -0.162890829773E+04 0.32057E-05 -0.15592E-05 1444 0.237E-03
3319 T= 1618. E= -.14736995E+04 F= -.16289083E+04 E0= -.16288669E+04 EK= 0.60007E+02 SP= 0.95E+02 SK= 0.12E+00
Information: wavefunction orthogonal band 1200 0.8929
Information: wavefunction orthogonal band 1205 0.8971
Information: wavefunction orthogonal band 1210 0.8991
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162906182587E+04 -0.15352E+00 -0.15729E+00 2422 0.883E-01 0.629E-01
RMM: 2 -0.162912390652E+04 -0.62081E-01 -0.43447E-01 2918 0.338E-01 0.103E+00
RMM: 3 -0.162952083131E+04 -0.39692E+00 -0.72928E-02 2567 0.152E-01 0.409E+00
RMM: 4 -0.162935471560E+04 0.16612E+00 -0.55269E-02 2588 0.116E-01 0.227E+00
RMM: 5 -0.162928638862E+04 0.68327E-01 -0.27585E-02 2516 0.915E-02 0.205E+00
RMM: 6 -0.162912282101E+04 0.16357E+00 -0.14765E-02 2511 0.676E-02 0.663E-01
RMM: 7 -0.162911042576E+04 0.12395E-01 -0.77878E-03 2548 0.481E-02 0.346E-01
RMM: 8 -0.162912079404E+04 -0.10368E-01 -0.49561E-03 2557 0.346E-02 0.596E-01
RMM: 9 -0.162910765987E+04 0.13134E-01 -0.24998E-03 2510 0.285E-02 0.265E-01
RMM: 10 -0.162910701629E+04 0.64358E-03 -0.13676E-03 2509 0.223E-02 0.178E-01
RMM: 11 -0.162910751396E+04 -0.49767E-03 -0.92532E-04 2523 0.180E-02 0.183E-01
RMM: 12 -0.162910670903E+04 0.80493E-03 -0.52999E-04 2499 0.140E-02 0.880E-02
RMM: 13 -0.162910652707E+04 0.18196E-03 -0.16445E-04 2332 0.874E-03 0.515E-02
RMM: 14 -0.162910650695E+04 0.20120E-04 -0.56148E-05 1953 0.468E-03 0.368E-02
RMM: 15 -0.162910648503E+04 0.21916E-04 -0.22901E-05 1563 0.293E-03 0.190E-02
RMM: 16 -0.162910648178E+04 0.32562E-05 -0.87876E-06 1377 0.189E-03
3320 T= 1605. E= -.14737043E+04 F= -.16291065E+04 E0= -.16290618E+04 EK= 0.59524E+02 SP= 0.96E+02 SK= 0.17E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162907234754E+04 0.34137E-01 -0.15390E+00 2420 0.878E-01 0.636E-01
RMM: 2 -0.162918409399E+04 -0.11175E+00 -0.42795E-01 2898 0.336E-01 0.163E+00
RMM: 3 -0.162925884642E+04 -0.74752E-01 -0.62797E-02 2631 0.140E-01 0.250E+00
RMM: 4 -0.162920339151E+04 0.55455E-01 -0.31499E-02 2493 0.104E-01 0.138E+00
RMM: 5 -0.162912110695E+04 0.82285E-01 -0.12667E-02 2452 0.697E-02 0.433E-01
RMM: 6 -0.162913536052E+04 -0.14254E-01 -0.54148E-03 2517 0.423E-02 0.847E-01
RMM: 7 -0.162912970768E+04 0.56528E-02 -0.31364E-03 2511 0.287E-02 0.547E-01
RMM: 8 -0.162912698603E+04 0.27217E-02 -0.34042E-03 2629 0.290E-02 0.493E-01
RMM: 9 -0.162911896206E+04 0.80240E-02 -0.25384E-03 2628 0.262E-02 0.276E-01
RMM: 10 -0.162911746807E+04 0.14940E-02 -0.12558E-03 2520 0.212E-02 0.178E-01
RMM: 11 -0.162911694674E+04 0.52133E-03 -0.48780E-04 2426 0.146E-02 0.828E-02
RMM: 12 -0.162911690677E+04 0.39972E-04 -0.19837E-04 2369 0.916E-03 0.639E-02
RMM: 13 -0.162911678848E+04 0.11829E-03 -0.66866E-05 2159 0.527E-03 0.357E-02
RMM: 14 -0.162911676024E+04 0.28237E-04 -0.25209E-05 1597 0.318E-03 0.211E-02
RMM: 15 -0.162911675464E+04 0.56051E-05 -0.10385E-05 1377 0.203E-03
3321 T= 1584. E= -.14737084E+04 F= -.16291168E+04 E0= -.16290714E+04 EK= 0.58759E+02 SP= 0.96E+02 SK= 0.21E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162882282124E+04 0.29394E+00 -0.15448E+00 2420 0.883E-01 0.637E-01
RMM: 2 -0.162968639548E+04 -0.86357E+00 -0.46601E-01 2836 0.348E-01 0.553E+00
RMM: 3 -0.162888430376E+04 0.80209E+00 -0.87476E-02 2534 0.170E-01 0.112E+00
RMM: 4 -0.162918356161E+04 -0.29926E+00 -0.69957E-02 2598 0.131E-01 0.233E+00
RMM: 5 -0.162913913860E+04 0.44423E-01 -0.38949E-02 2524 0.997E-02 0.264E+00
RMM: 6 -0.162886923112E+04 0.26991E+00 -0.17645E-02 2492 0.770E-02 0.415E-01
RMM: 7 -0.162887111113E+04 -0.18800E-02 -0.70544E-03 2553 0.479E-02 0.443E-01
RMM: 8 -0.162887487155E+04 -0.37604E-02 -0.35663E-03 2488 0.335E-02 0.449E-01
RMM: 9 -0.162886979624E+04 0.50753E-02 -0.20674E-03 2496 0.251E-02 0.277E-01
RMM: 10 -0.162886819503E+04 0.16012E-02 -0.14869E-03 2525 0.221E-02 0.174E-01
RMM: 11 -0.162886805970E+04 0.13532E-03 -0.80130E-04 2491 0.172E-02 0.167E-01
RMM: 12 -0.162886739650E+04 0.66321E-03 -0.30455E-04 2415 0.113E-02 0.776E-02
RMM: 13 -0.162886727028E+04 0.12621E-03 -0.10439E-04 2272 0.674E-03 0.362E-02
RMM: 14 -0.162886725546E+04 0.14828E-04 -0.43217E-05 1769 0.389E-03 0.218E-02
RMM: 15 -0.162886725438E+04 0.10729E-05 -0.20724E-05 1511 0.265E-03
3322 T= 1555. E= -.14736923E+04 F= -.16288673E+04 E0= -.16288269E+04 EK= 0.57686E+02 SP= 0.97E+02 SK= 0.25E+00
Information: wavefunction orthogonal band 1206 0.8832
Information: wavefunction orthogonal band 1209 0.8646
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162841565717E+04 0.45160E+00 -0.15354E+00 2421 0.883E-01 0.641E-01
RMM: 2 -0.162900382299E+04 -0.58817E+00 -0.44015E-01 2840 0.343E-01 0.432E+00
RMM: 3 -0.162849726977E+04 0.50655E+00 -0.77959E-02 2561 0.159E-01 0.148E+00
RMM: 4 -0.162868841148E+04 -0.19114E+00 -0.65990E-02 2602 0.125E-01 0.192E+00
RMM: 5 -0.162884323332E+04 -0.15482E+00 -0.43499E-02 2551 0.102E-01 0.324E+00
RMM: 6 -0.162846330402E+04 0.37993E+00 -0.22045E-02 2515 0.842E-02 0.531E-01
RMM: 7 -0.162846159005E+04 0.17140E-02 -0.85624E-03 2534 0.533E-02 0.404E-01
RMM: 8 -0.162847094004E+04 -0.93500E-02 -0.44316E-03 2509 0.364E-02 0.568E-01
RMM: 9 -0.162846077197E+04 0.10168E-01 -0.26678E-03 2505 0.287E-02 0.288E-01
RMM: 10 -0.162845913869E+04 0.16333E-02 -0.15608E-03 2497 0.233E-02 0.192E-01
RMM: 11 -0.162845890257E+04 0.23611E-03 -0.90419E-04 2489 0.181E-02 0.161E-01
RMM: 12 -0.162845826206E+04 0.64051E-03 -0.36126E-04 2422 0.125E-02 0.712E-02
RMM: 13 -0.162845817840E+04 0.83661E-04 -0.11853E-04 2294 0.712E-03 0.466E-02
RMM: 14 -0.162845815247E+04 0.25935E-04 -0.55190E-05 1948 0.422E-03 0.322E-02
RMM: 15 -0.162845813266E+04 0.19801E-04 -0.23860E-05 1564 0.301E-03 0.164E-02
RMM: 16 -0.162845812959E+04 0.30750E-05 -0.11313E-05 1377 0.208E-03
3323 T= 1521. E= -.14736716E+04 F= -.16284581E+04 E0= -.16284273E+04 EK= 0.56423E+02 SP= 0.98E+02 SK= 0.27E+00
Information: wavefunction orthogonal band 1200 0.8728
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162805387423E+04 0.40426E+00 -0.14640E+00 2420 0.868E-01 0.598E-01
RMM: 2 -0.162813773292E+04 -0.83859E-01 -0.37799E-01 2877 0.326E-01 0.138E+00
RMM: 3 -0.162823767451E+04 -0.99942E-01 -0.58580E-02 2638 0.136E-01 0.251E+00
RMM: 4 -0.162833206581E+04 -0.94391E-01 -0.29610E-02 2502 0.969E-02 0.231E+00
RMM: 5 -0.162811671615E+04 0.21535E+00 -0.13679E-02 2472 0.686E-02 0.872E-01
RMM: 6 -0.162810242448E+04 0.14292E-01 -0.80565E-03 2535 0.509E-02 0.547E-01
RMM: 7 -0.162809573381E+04 0.66907E-02 -0.33943E-03 2467 0.345E-02 0.373E-01
RMM: 8 -0.162809624893E+04 -0.51512E-03 -0.21113E-03 2494 0.273E-02 0.317E-01
RMM: 9 -0.162809791634E+04 -0.16674E-02 -0.20123E-03 2585 0.236E-02 0.344E-01
RMM: 10 -0.162809450535E+04 0.34110E-02 -0.17901E-03 2628 0.222E-02 0.207E-01
RMM: 11 -0.162809361530E+04 0.89005E-03 -0.89771E-04 2519 0.175E-02 0.131E-01
RMM: 12 -0.162809311498E+04 0.50032E-03 -0.29166E-04 2408 0.110E-02 0.655E-02
RMM: 13 -0.162809301836E+04 0.96623E-04 -0.82954E-05 2193 0.597E-03 0.334E-02
RMM: 14 -0.162809301205E+04 0.63073E-05 -0.29382E-05 1640 0.334E-03
3324 T= 1488. E= -.14736518E+04 F= -.16280930E+04 E0= -.16280724E+04 EK= 0.55203E+02 SP= 0.99E+02 SK= 0.27E+00
Information: wavefunction orthogonal band 1207 0.8989
Information: wavefunction orthogonal band 1210 0.8953
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162788647242E+04 0.20655E+00 -0.13292E+00 2421 0.845E-01 0.610E-01
RMM: 2 -0.162798269961E+04 -0.96227E-01 -0.31700E-01 2864 0.310E-01 0.152E+00
RMM: 3 -0.162804336571E+04 -0.60666E-01 -0.54603E-02 2633 0.130E-01 0.237E+00
RMM: 4 -0.162808236488E+04 -0.38999E-01 -0.35469E-02 2499 0.106E-01 0.180E+00
RMM: 5 -0.162807392448E+04 0.84404E-02 -0.22190E-02 2509 0.794E-02 0.215E+00
RMM: 6 -0.162792646592E+04 0.14746E+00 -0.12354E-02 2499 0.634E-02 0.551E-01
RMM: 7 -0.162792122669E+04 0.52392E-02 -0.36609E-03 2446 0.411E-02 0.338E-01
RMM: 8 -0.162793022034E+04 -0.89936E-02 -0.32599E-03 2538 0.299E-02 0.506E-01
RMM: 9 -0.162792130719E+04 0.89131E-02 -0.23499E-03 2561 0.255E-02 0.260E-01
RMM: 10 -0.162791992835E+04 0.13788E-02 -0.11570E-03 2484 0.216E-02 0.146E-01
RMM: 11 -0.162792013303E+04 -0.20469E-03 -0.61766E-04 2472 0.157E-02 0.132E-01
RMM: 12 -0.162791974922E+04 0.38381E-03 -0.26288E-04 2414 0.104E-02 0.614E-02
RMM: 13 -0.162791962079E+04 0.12843E-03 -0.78975E-05 2172 0.569E-03 0.321E-02
RMM: 14 -0.162791960273E+04 0.18064E-04 -0.30423E-05 1639 0.332E-03 0.182E-02
RMM: 15 -0.162791960426E+04 -0.15310E-05 -0.13109E-05 1390 0.213E-03
3325 T= 1460. E= -.14736541E+04 F= -.16279196E+04 E0= -.16279069E+04 EK= 0.54181E+02 SP= 0.10E+03 SK= 0.26E+00
Information: wavefunction orthogonal band 1209 0.8974
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162785191813E+04 0.67685E-01 -0.12985E+00 2420 0.837E-01 0.604E-01
RMM: 2 -0.162804593669E+04 -0.19402E+00 -0.30982E-01 2866 0.307E-01 0.250E+00
RMM: 3 -0.162793816292E+04 0.10777E+00 -0.53178E-02 2601 0.131E-01 0.161E+00
RMM: 4 -0.162805668466E+04 -0.11852E+00 -0.38969E-02 2586 0.102E-01 0.162E+00
RMM: 5 -0.162801626529E+04 0.40419E-01 -0.21418E-02 2507 0.756E-02 0.205E+00
RMM: 6 -0.162788891022E+04 0.12736E+00 -0.11849E-02 2515 0.618E-02 0.572E-01
RMM: 7 -0.162788453767E+04 0.43725E-02 -0.44318E-03 2475 0.418E-02 0.275E-01
RMM: 8 -0.162788566283E+04 -0.11252E-02 -0.21970E-03 2497 0.270E-02 0.261E-01
RMM: 9 -0.162788859096E+04 -0.29281E-02 -0.21567E-03 2607 0.234E-02 0.323E-01
RMM: 10 -0.162788565592E+04 0.29350E-02 -0.14625E-03 2585 0.199E-02 0.230E-01
RMM: 11 -0.162788409648E+04 0.15594E-02 -0.72871E-04 2505 0.163E-02 0.114E-01
RMM: 12 -0.162788382188E+04 0.27460E-03 -0.24740E-04 2341 0.103E-02 0.637E-02
RMM: 13 -0.162788373769E+04 0.84189E-04 -0.76495E-05 2179 0.577E-03 0.330E-02
RMM: 14 -0.162788372755E+04 0.10147E-04 -0.27709E-05 1626 0.330E-03 0.250E-02
RMM: 15 -0.162788371882E+04 0.87226E-05 -0.12382E-05 1383 0.224E-03
3326 T= 1438. E= -.14736573E+04 F= -.16278837E+04 E0= -.16278762E+04 EK= 0.53345E+02 SP= 0.10E+03 SK= 0.23E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162787868076E+04 0.50468E-02 -0.13459E+00 2420 0.852E-01 0.591E-01
RMM: 2 -0.162791491605E+04 -0.36235E-01 -0.31364E-01 2871 0.310E-01 0.520E-01
RMM: 3 -0.162840901410E+04 -0.49410E+00 -0.74228E-02 2559 0.147E-01 0.355E+00
RMM: 4 -0.162793830703E+04 0.47071E+00 -0.31653E-02 2442 0.108E-01 0.886E-01
RMM: 5 -0.162799764371E+04 -0.59337E-01 -0.14301E-02 2609 0.659E-02 0.182E+00
RMM: 6 -0.162791745323E+04 0.80190E-01 -0.56574E-03 2507 0.420E-02 0.606E-01
RMM: 7 -0.162791313615E+04 0.43171E-02 -0.39705E-03 2506 0.385E-02 0.345E-01
RMM: 8 -0.162791967891E+04 -0.65428E-02 -0.28427E-03 2557 0.282E-02 0.435E-01
RMM: 9 -0.162791274609E+04 0.69328E-02 -0.16835E-03 2537 0.225E-02 0.241E-01
RMM: 10 -0.162791187112E+04 0.87497E-03 -0.10514E-03 2517 0.197E-02 0.215E-01
RMM: 11 -0.162791146862E+04 0.40250E-03 -0.60275E-04 2477 0.160E-02 0.113E-01
RMM: 12 -0.162791129619E+04 0.17243E-03 -0.23316E-04 2333 0.106E-02 0.481E-02
RMM: 13 -0.162791127852E+04 0.17668E-04 -0.63925E-05 2059 0.521E-03 0.327E-02
RMM: 14 -0.162791126104E+04 0.17484E-04 -0.23652E-05 1562 0.285E-03 0.197E-02
RMM: 15 -0.162791125653E+04 0.45107E-05 -0.94531E-06 1377 0.186E-03
3327 T= 1419. E= -.14736513E+04 F= -.16279113E+04 E0= -.16279085E+04 EK= 0.52647E+02 SP= 0.10E+03 SK= 0.19E+00
Information: wavefunction orthogonal band 1203 0.8975
Information: wavefunction orthogonal band 1205 0.8977
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162797346072E+04 -0.62200E-01 -0.12894E+00 2420 0.834E-01 0.592E-01
RMM: 2 -0.162802960057E+04 -0.56140E-01 -0.29729E-01 2869 0.303E-01 0.793E-01
RMM: 3 -0.162825431994E+04 -0.22472E+00 -0.58096E-02 2618 0.131E-01 0.282E+00
RMM: 4 -0.162848645011E+04 -0.23213E+00 -0.46152E-02 2507 0.113E-01 0.394E+00
RMM: 5 -0.162810860270E+04 0.37785E+00 -0.30765E-02 2522 0.975E-02 0.187E+00
RMM: 6 -0.162800758186E+04 0.10102E+00 -0.12934E-02 2483 0.708E-02 0.439E-01
RMM: 7 -0.162800738402E+04 0.19783E-03 -0.57371E-03 2507 0.441E-02 0.362E-01
RMM: 8 -0.162801094163E+04 -0.35576E-02 -0.31679E-03 2500 0.319E-02 0.372E-01
RMM: 9 -0.162800706836E+04 0.38733E-02 -0.19850E-03 2525 0.234E-02 0.265E-01
RMM: 10 -0.162800556512E+04 0.15032E-02 -0.15350E-03 2557 0.217E-02 0.207E-01
RMM: 11 -0.162800480031E+04 0.76481E-03 -0.82405E-04 2513 0.172E-02 0.143E-01
RMM: 12 -0.162800420077E+04 0.59954E-03 -0.34793E-04 2408 0.124E-02 0.614E-02
RMM: 13 -0.162800416452E+04 0.36248E-04 -0.97222E-05 2265 0.660E-03 0.443E-02
RMM: 14 -0.162800413651E+04 0.28012E-04 -0.39686E-05 1717 0.366E-03 0.243E-02
RMM: 15 -0.162800412811E+04 0.84001E-05 -0.14977E-05 1409 0.238E-03
3328 T= 1404. E= -.14736510E+04 F= -.16280041E+04 E0= -.16280062E+04 EK= 0.52087E+02 SP= 0.10E+03 SK= 0.15E+00
Information: wavefunction orthogonal band 1210 0.8733
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162811292323E+04 -0.10879E+00 -0.11697E+00 2420 0.787E-01 0.546E-01
RMM: 2 -0.162822678404E+04 -0.11386E+00 -0.28038E-01 2874 0.292E-01 0.169E+00
RMM: 3 -0.162819923550E+04 0.27549E-01 -0.46347E-02 2664 0.120E-01 0.164E+00
RMM: 4 -0.162838538350E+04 -0.18615E+00 -0.36743E-02 2533 0.991E-02 0.225E+00
RMM: 5 -0.162824454558E+04 0.14084E+00 -0.21516E-02 2514 0.786E-02 0.171E+00
RMM: 6 -0.162814350402E+04 0.10104E+00 -0.94827E-03 2487 0.583E-02 0.351E-01
RMM: 7 -0.162814546207E+04 -0.19580E-02 -0.45301E-03 2539 0.379E-02 0.385E-01
RMM: 8 -0.162815103263E+04 -0.55706E-02 -0.31966E-03 2548 0.293E-02 0.452E-01
RMM: 9 -0.162814297223E+04 0.80604E-02 -0.19008E-03 2529 0.244E-02 0.210E-01
RMM: 10 -0.162814240559E+04 0.56664E-03 -0.10114E-03 2492 0.195E-02 0.165E-01
RMM: 11 -0.162814209640E+04 0.30919E-03 -0.45426E-04 2450 0.138E-02 0.107E-01
RMM: 12 -0.162814190856E+04 0.18784E-03 -0.16536E-04 2302 0.866E-03 0.491E-02
RMM: 13 -0.162814187179E+04 0.36761E-04 -0.53521E-05 1942 0.480E-03 0.254E-02
RMM: 14 -0.162814186653E+04 0.52624E-05 -0.19892E-05 1504 0.274E-03
3329 T= 1393. E= -.14736512E+04 F= -.16281419E+04 E0= -.16281471E+04 EK= 0.51659E+02 SP= 0.10E+03 SK= 0.11E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162819598934E+04 -0.54118E-01 -0.11676E+00 2420 0.784E-01 0.544E-01
RMM: 2 -0.162840296793E+04 -0.20698E+00 -0.29194E-01 2866 0.295E-01 0.251E+00
RMM: 3 -0.162825376520E+04 0.14920E+00 -0.49147E-02 2603 0.126E-01 0.121E+00
RMM: 4 -0.162853955840E+04 -0.28579E+00 -0.40892E-02 2559 0.102E-01 0.256E+00
RMM: 5 -0.162830326270E+04 0.23630E+00 -0.24539E-02 2521 0.829E-02 0.150E+00
RMM: 6 -0.162822865419E+04 0.74609E-01 -0.10772E-02 2486 0.618E-02 0.354E-01
RMM: 7 -0.162822698056E+04 0.16736E-02 -0.38477E-03 2501 0.372E-02 0.313E-01
RMM: 8 -0.162823259948E+04 -0.56189E-02 -0.27330E-03 2535 0.284E-02 0.412E-01
RMM: 9 -0.162822901739E+04 0.35821E-02 -0.20910E-03 2565 0.239E-02 0.314E-01
RMM: 10 -0.162822627954E+04 0.27379E-02 -0.96435E-04 2489 0.188E-02 0.155E-01
RMM: 11 -0.162822606807E+04 0.21146E-03 -0.46602E-04 2443 0.141E-02 0.106E-01
RMM: 12 -0.162822591639E+04 0.15168E-03 -0.17027E-04 2303 0.885E-03 0.516E-02
RMM: 13 -0.162822585573E+04 0.60666E-04 -0.63171E-05 2041 0.486E-03 0.308E-02
RMM: 14 -0.162822583653E+04 0.19194E-04 -0.22046E-05 1529 0.287E-03 0.150E-02
RMM: 15 -0.162822583456E+04 0.19698E-05 -0.90851E-06 1374 0.177E-03
3330 T= 1382. E= -.14736495E+04 F= -.16282258E+04 E0= -.16282319E+04 EK= 0.51275E+02 SP= 0.10E+03 SK= 0.75E-01
Information: wavefunction orthogonal band 1207 0.8679
Information: wavefunction orthogonal band 1208 0.8909
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162814343460E+04 0.82402E-01 -0.12236E+00 2420 0.806E-01 0.562E-01
RMM: 2 -0.162818351866E+04 -0.40084E-01 -0.30192E-01 2874 0.298E-01 0.544E-01
RMM: 3 -0.162858894239E+04 -0.40542E+00 -0.65382E-02 2598 0.135E-01 0.355E+00
RMM: 4 -0.162835617481E+04 0.23277E+00 -0.36265E-02 2467 0.108E-01 0.220E+00
RMM: 5 -0.162838584544E+04 -0.29671E-01 -0.28340E-02 2531 0.889E-02 0.280E+00
RMM: 6 -0.162817918130E+04 0.20666E+00 -0.16736E-02 2517 0.738E-02 0.492E-01
RMM: 7 -0.162817707007E+04 0.21112E-02 -0.63389E-03 2518 0.464E-02 0.324E-01
RMM: 8 -0.162818864172E+04 -0.11572E-01 -0.40320E-03 2525 0.331E-02 0.519E-01
RMM: 9 -0.162817518402E+04 0.13458E-01 -0.20522E-03 2498 0.256E-02 0.204E-01
RMM: 10 -0.162817523741E+04 -0.53390E-04 -0.11827E-03 2502 0.203E-02 0.169E-01
RMM: 11 -0.162817512669E+04 0.11071E-03 -0.81587E-04 2521 0.169E-02 0.197E-01
RMM: 12 -0.162817450094E+04 0.62576E-03 -0.32520E-04 2395 0.121E-02 0.796E-02
RMM: 13 -0.162817440476E+04 0.96174E-04 -0.11181E-04 2267 0.698E-03 0.412E-02
RMM: 14 -0.162817438821E+04 0.16556E-04 -0.37589E-05 1697 0.374E-03 0.234E-02
RMM: 15 -0.162817438313E+04 0.50799E-05 -0.15707E-05 1436 0.231E-03
3331 T= 1371. E= -.14736435E+04 F= -.16281744E+04 E0= -.16281799E+04 EK= 0.50862E+02 SP= 0.10E+03 SK= 0.42E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162802033694E+04 0.15405E+00 -0.12197E+00 2420 0.800E-01 0.583E-01
RMM: 2 -0.162843099649E+04 -0.41066E+00 -0.32382E-01 2840 0.306E-01 0.361E+00
RMM: 3 -0.162807688592E+04 0.35411E+00 -0.60098E-02 2545 0.141E-01 0.111E+00
RMM: 4 -0.162862654891E+04 -0.54966E+00 -0.57431E-02 2567 0.115E-01 0.363E+00
RMM: 5 -0.162811192306E+04 0.51463E+00 -0.37273E-02 2535 0.103E-01 0.128E+00
RMM: 6 -0.162805562074E+04 0.56302E-01 -0.10975E-02 2471 0.646E-02 0.428E-01
RMM: 7 -0.162805573283E+04 -0.11209E-03 -0.60015E-03 2561 0.407E-02 0.362E-01
RMM: 8 -0.162805550049E+04 0.23234E-03 -0.29433E-03 2481 0.313E-02 0.297E-01
RMM: 9 -0.162805664870E+04 -0.11482E-02 -0.21528E-03 2550 0.237E-02 0.313E-01
RMM: 10 -0.162805192467E+04 0.47240E-02 -0.13381E-03 2524 0.208E-02 0.152E-01
RMM: 11 -0.162805197064E+04 -0.45970E-04 -0.59660E-04 2468 0.152E-02 0.118E-01
RMM: 12 -0.162805155738E+04 0.41326E-03 -0.22762E-04 2350 0.953E-03 0.620E-02
RMM: 13 -0.162805144907E+04 0.10831E-03 -0.71270E-05 2175 0.566E-03 0.312E-02
RMM: 14 -0.162805143787E+04 0.11202E-04 -0.27474E-05 1611 0.311E-03 0.177E-02
RMM: 15 -0.162805143598E+04 0.18873E-05 -0.11315E-05 1376 0.205E-03
3332 T= 1361. E= -.14736382E+04 F= -.16280514E+04 E0= -.16280568E+04 EK= 0.50487E+02 SP= 0.10E+03 SK= 0.17E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162794252533E+04 0.10891E+00 -0.12128E+00 2420 0.789E-01 0.569E-01
RMM: 2 -0.162850361844E+04 -0.56109E+00 -0.33514E-01 2847 0.307E-01 0.430E+00
RMM: 3 -0.162798570040E+04 0.51792E+00 -0.63703E-02 2530 0.146E-01 0.857E-01
RMM: 4 -0.162843041064E+04 -0.44471E+00 -0.56186E-02 2570 0.118E-01 0.310E+00
RMM: 5 -0.162804180097E+04 0.38861E+00 -0.31934E-02 2515 0.949E-02 0.149E+00
RMM: 6 -0.162797737664E+04 0.64424E-01 -0.11610E-02 2471 0.656E-02 0.366E-01
RMM: 7 -0.162797933777E+04 -0.19611E-02 -0.46462E-03 2531 0.380E-02 0.442E-01
RMM: 8 -0.162798378922E+04 -0.44514E-02 -0.43851E-03 2586 0.330E-02 0.468E-01
RMM: 9 -0.162797538235E+04 0.84069E-02 -0.22821E-03 2532 0.267E-02 0.213E-01
RMM: 10 -0.162797452538E+04 0.85697E-03 -0.97165E-04 2438 0.202E-02 0.153E-01
RMM: 11 -0.162797442685E+04 0.98525E-04 -0.45029E-04 2431 0.140E-02 0.105E-01
RMM: 12 -0.162797425011E+04 0.17674E-03 -0.19408E-04 2323 0.873E-03 0.617E-02
RMM: 13 -0.162797416556E+04 0.84554E-04 -0.64858E-05 2081 0.517E-03 0.305E-02
RMM: 14 -0.162797414733E+04 0.18231E-04 -0.30311E-05 1626 0.309E-03 0.178E-02
RMM: 15 -0.162797414423E+04 0.30920E-05 -0.11267E-05 1379 0.201E-03
3333 T= 1355. E= -.14736378E+04 F= -.16279741E+04 E0= -.16279810E+04 EK= 0.50271E+02 SP= 0.10E+03 SK= 0.28E-02
Information: wavefunction orthogonal band 1207 0.8924
Information: wavefunction orthogonal band 1210 0.8995
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162798031111E+04 -0.61638E-02 -0.12250E+00 2420 0.790E-01 0.574E-01
RMM: 2 -0.162824676261E+04 -0.26645E+00 -0.33069E-01 2882 0.303E-01 0.277E+00
RMM: 3 -0.162803985030E+04 0.20691E+00 -0.53718E-02 2590 0.132E-01 0.114E+00
RMM: 4 -0.162837353346E+04 -0.33368E+00 -0.46693E-02 2563 0.107E-01 0.278E+00
RMM: 5 -0.162807905048E+04 0.29448E+00 -0.25204E-02 2516 0.851E-02 0.130E+00
RMM: 6 -0.162801492187E+04 0.64129E-01 -0.94900E-03 2470 0.586E-02 0.359E-01
RMM: 7 -0.162802039123E+04 -0.54694E-02 -0.54298E-03 2578 0.381E-02 0.425E-01
RMM: 8 -0.162802028843E+04 0.10280E-03 -0.40299E-03 2579 0.319E-02 0.416E-01
RMM: 9 -0.162801461735E+04 0.56711E-02 -0.20499E-03 2507 0.264E-02 0.259E-01
RMM: 10 -0.162801343415E+04 0.11832E-02 -0.10678E-03 2490 0.202E-02 0.158E-01
RMM: 11 -0.162801311572E+04 0.31842E-03 -0.45088E-04 2427 0.141E-02 0.850E-02
RMM: 12 -0.162801308414E+04 0.31580E-04 -0.16897E-04 2305 0.868E-03 0.630E-02
RMM: 13 -0.162801301468E+04 0.69463E-04 -0.61695E-05 2055 0.498E-03 0.355E-02
RMM: 14 -0.162801299957E+04 0.15116E-04 -0.26979E-05 1604 0.308E-03 0.170E-02
RMM: 15 -0.162801299588E+04 0.36854E-05 -0.11507E-05 1380 0.204E-03
3334 T= 1356. E= -.14736406E+04 F= -.16280130E+04 E0= -.16280227E+04 EK= 0.50287E+02 SP= 0.10E+03 SK= 0.71E-03
Information: wavefunction orthogonal band 1209 0.8768
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162814450432E+04 -0.13150E+00 -0.12276E+00 2420 0.791E-01 0.564E-01
RMM: 2 -0.162829549174E+04 -0.15099E+00 -0.32287E-01 2884 0.300E-01 0.200E+00
RMM: 3 -0.162822096744E+04 0.74524E-01 -0.49583E-02 2631 0.126E-01 0.136E+00
RMM: 4 -0.162829949219E+04 -0.78525E-01 -0.35025E-02 2522 0.995E-02 0.204E+00
RMM: 5 -0.162827578581E+04 0.23706E-01 -0.18992E-02 2507 0.767E-02 0.140E+00
RMM: 6 -0.162817942103E+04 0.96365E-01 -0.62309E-03 2461 0.479E-02 0.340E-01
RMM: 7 -0.162818132231E+04 -0.19013E-02 -0.47388E-03 2564 0.362E-02 0.344E-01
RMM: 8 -0.162818606576E+04 -0.47434E-02 -0.37656E-03 2599 0.316E-02 0.437E-01
RMM: 9 -0.162818017659E+04 0.58892E-02 -0.24446E-03 2571 0.264E-02 0.276E-01
RMM: 10 -0.162817777939E+04 0.23972E-02 -0.12461E-03 2509 0.212E-02 0.177E-01
RMM: 11 -0.162817736347E+04 0.41591E-03 -0.56064E-04 2460 0.151E-02 0.106E-01
RMM: 12 -0.162817713914E+04 0.22433E-03 -0.18525E-04 2319 0.923E-03 0.468E-02
RMM: 13 -0.162817711041E+04 0.28730E-04 -0.53997E-05 1929 0.474E-03 0.280E-02
RMM: 14 -0.162817710320E+04 0.72113E-05 -0.23120E-05 1572 0.290E-03
3335 T= 1362. E= -.14736514E+04 F= -.16281771E+04 E0= -.16281901E+04 EK= 0.50540E+02 SP= 0.10E+03 SK= 0.11E-01
Information: wavefunction orthogonal band 1208 0.8935
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162837188590E+04 -0.19478E+00 -0.12106E+00 2420 0.794E-01 0.598E-01
RMM: 2 -0.162840060419E+04 -0.28718E-01 -0.30095E-01 2904 0.295E-01 0.357E-01
RMM: 3 -0.162854250657E+04 -0.14190E+00 -0.57001E-02 2585 0.135E-01 0.225E+00
RMM: 4 -0.162852207316E+04 0.20433E-01 -0.21729E-02 2531 0.833E-02 0.187E+00
RMM: 5 -0.162841216125E+04 0.10991E+00 -0.12737E-02 2514 0.630E-02 0.551E-01
RMM: 6 -0.162844187049E+04 -0.29709E-01 -0.62917E-03 2520 0.436E-02 0.103E+00
RMM: 7 -0.162840573705E+04 0.36133E-01 -0.36299E-03 2511 0.320E-02 0.430E-01
RMM: 8 -0.162840784398E+04 -0.21069E-02 -0.23323E-03 2538 0.278E-02 0.364E-01
RMM: 9 -0.162840635336E+04 0.14906E-02 -0.17774E-03 2574 0.220E-02 0.295E-01
RMM: 10 -0.162840356416E+04 0.27892E-02 -0.11625E-03 2541 0.204E-02 0.194E-01
RMM: 11 -0.162840333613E+04 0.22803E-03 -0.77587E-04 2526 0.171E-02 0.141E-01
RMM: 12 -0.162840297413E+04 0.36200E-03 -0.28983E-04 2407 0.115E-02 0.482E-02
RMM: 13 -0.162840294346E+04 0.30674E-04 -0.75957E-05 2174 0.550E-03 0.348E-02
RMM: 14 -0.162840291303E+04 0.30428E-04 -0.24427E-05 1575 0.299E-03 0.187E-02
RMM: 15 -0.162840290979E+04 0.32472E-05 -0.94229E-06 1376 0.187E-03
3336 T= 1374. E= -.14736635E+04 F= -.16284029E+04 E0= -.16284197E+04 EK= 0.50970E+02 SP= 0.10E+03 SK= 0.31E-01
Information: wavefunction orthogonal band 1206 0.8900
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162855382350E+04 -0.15091E+00 -0.12487E+00 2420 0.803E-01 0.607E-01
RMM: 2 -0.162873399886E+04 -0.18018E+00 -0.31517E-01 2871 0.303E-01 0.203E+00
RMM: 3 -0.162864447365E+04 0.89525E-01 -0.53853E-02 2586 0.131E-01 0.155E+00
RMM: 4 -0.162897317844E+04 -0.32870E+00 -0.49564E-02 2516 0.114E-01 0.309E+00
RMM: 5 -0.162867948507E+04 0.29369E+00 -0.32348E-02 2535 0.959E-02 0.156E+00
RMM: 6 -0.162859173312E+04 0.87752E-01 -0.11603E-02 2471 0.657E-02 0.472E-01
RMM: 7 -0.162858783824E+04 0.38949E-02 -0.52324E-03 2527 0.408E-02 0.306E-01
RMM: 8 -0.162859777613E+04 -0.99379E-02 -0.40133E-03 2555 0.321E-02 0.476E-01
RMM: 9 -0.162858733919E+04 0.10437E-01 -0.22339E-03 2532 0.259E-02 0.212E-01
RMM: 10 -0.162858697461E+04 0.36459E-03 -0.11837E-03 2505 0.208E-02 0.212E-01
RMM: 11 -0.162858634329E+04 0.63131E-03 -0.59568E-04 2470 0.158E-02 0.995E-02
RMM: 12 -0.162858617576E+04 0.16754E-03 -0.19904E-04 2341 0.934E-03 0.452E-02
RMM: 13 -0.162858612111E+04 0.54647E-04 -0.68126E-05 2091 0.518E-03 0.267E-02
RMM: 14 -0.162858611905E+04 0.20645E-05 -0.26015E-05 1595 0.298E-03
3337 T= 1388. E= -.14736670E+04 F= -.16285861E+04 E0= -.16286086E+04 EK= 0.51474E+02 SP= 0.10E+03 SK= 0.59E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162865021475E+04 -0.64094E-01 -0.13292E+00 2420 0.822E-01 0.614E-01
RMM: 2 -0.162874460682E+04 -0.94392E-01 -0.33932E-01 2890 0.312E-01 0.132E+00
RMM: 3 -0.162881753935E+04 -0.72933E-01 -0.57510E-02 2593 0.134E-01 0.213E+00
RMM: 4 -0.162928816478E+04 -0.47063E+00 -0.56062E-02 2513 0.121E-01 0.415E+00
RMM: 5 -0.162869940222E+04 0.58876E+00 -0.28789E-02 2494 0.976E-02 0.703E-01
RMM: 6 -0.162869575854E+04 0.36437E-02 -0.98902E-03 2497 0.609E-02 0.487E-01
RMM: 7 -0.162869059256E+04 0.51660E-02 -0.57402E-03 2530 0.400E-02 0.358E-01
RMM: 8 -0.162868877849E+04 0.18141E-02 -0.29607E-03 2504 0.301E-02 0.303E-01
RMM: 9 -0.162869116393E+04 -0.23854E-02 -0.21226E-03 2548 0.239E-02 0.333E-01
RMM: 10 -0.162868575484E+04 0.54091E-02 -0.13268E-03 2534 0.207E-02 0.167E-01
RMM: 11 -0.162868535713E+04 0.39771E-03 -0.54845E-04 2446 0.155E-02 0.955E-02
RMM: 12 -0.162868520114E+04 0.15599E-03 -0.18608E-04 2319 0.940E-03 0.577E-02
RMM: 13 -0.162868516431E+04 0.36834E-04 -0.63881E-05 2044 0.498E-03 0.350E-02
RMM: 14 -0.162868515310E+04 0.11206E-04 -0.27057E-05 1601 0.313E-03 0.189E-02
RMM: 15 -0.162868515084E+04 0.22610E-05 -0.11726E-05 1381 0.204E-03
3338 T= 1402. E= -.14736623E+04 F= -.16286852E+04 E0= -.16287147E+04 EK= 0.52001E+02 SP= 0.10E+03 SK= 0.91E-01
Information: wavefunction orthogonal band 1210 0.8995
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162879841425E+04 -0.11326E+00 -0.14612E+00 2421 0.855E-01 0.583E-01
RMM: 2 -0.162887980815E+04 -0.81394E-01 -0.38945E-01 2913 0.326E-01 0.122E+00
RMM: 3 -0.162895969959E+04 -0.79891E-01 -0.55773E-02 2623 0.133E-01 0.206E+00
RMM: 4 -0.162901222961E+04 -0.52530E-01 -0.29206E-02 2512 0.956E-02 0.193E+00
RMM: 5 -0.162885794170E+04 0.15429E+00 -0.12005E-02 2473 0.643E-02 0.838E-01
RMM: 6 -0.162884545821E+04 0.12483E-01 -0.80663E-03 2509 0.502E-02 0.471E-01
RMM: 7 -0.162884109427E+04 0.43639E-02 -0.34483E-03 2478 0.349E-02 0.370E-01
RMM: 8 -0.162883900570E+04 0.20886E-02 -0.18853E-03 2474 0.273E-02 0.240E-01
RMM: 9 -0.162884078430E+04 -0.17786E-02 -0.16964E-03 2570 0.237E-02 0.267E-01
RMM: 10 -0.162884150450E+04 -0.72019E-03 -0.16181E-03 2635 0.203E-02 0.276E-01
RMM: 11 -0.162883821249E+04 0.32920E-02 -0.78172E-04 2517 0.166E-02 0.109E-01
RMM: 12 -0.162883806769E+04 0.14480E-03 -0.22703E-04 2322 0.970E-03 0.636E-02
RMM: 13 -0.162883799833E+04 0.69358E-04 -0.75594E-05 2170 0.552E-03 0.247E-02
RMM: 14 -0.162883799221E+04 0.61200E-05 -0.25696E-05 1593 0.296E-03
3339 T= 1420. E= -.14736516E+04 F= -.16288380E+04 E0= -.16288713E+04 EK= 0.52677E+02 SP= 0.10E+03 SK= 0.12E+00
Information: wavefunction orthogonal band 1199 0.8956
Information: wavefunction orthogonal band 1205 0.8997
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162920618918E+04 -0.36819E+00 -0.14455E+00 2422 0.850E-01 0.595E-01
RMM: 2 -0.162929486457E+04 -0.88675E-01 -0.40102E-01 2914 0.325E-01 0.128E+00
RMM: 3 -0.162936569405E+04 -0.70829E-01 -0.56738E-02 2623 0.134E-01 0.205E+00
RMM: 4 -0.162949173296E+04 -0.12604E+00 -0.34383E-02 2550 0.976E-02 0.210E+00
RMM: 5 -0.162927080203E+04 0.22093E+00 -0.14532E-02 2484 0.689E-02 0.923E-01
RMM: 6 -0.162925218636E+04 0.18616E-01 -0.90264E-03 2523 0.520E-02 0.438E-01
RMM: 7 -0.162924963314E+04 0.25532E-02 -0.34361E-03 2458 0.363E-02 0.353E-01
RMM: 8 -0.162924950640E+04 0.12674E-03 -0.21658E-03 2504 0.276E-02 0.283E-01
RMM: 9 -0.162925329776E+04 -0.37914E-02 -0.22504E-03 2619 0.247E-02 0.346E-01
RMM: 10 -0.162924834735E+04 0.49504E-02 -0.15862E-03 2599 0.213E-02 0.201E-01
RMM: 11 -0.162924749401E+04 0.85333E-03 -0.58592E-04 2458 0.157E-02 0.992E-02
RMM: 12 -0.162924736712E+04 0.12690E-03 -0.19538E-04 2316 0.931E-03 0.547E-02
RMM: 13 -0.162924733330E+04 0.33819E-04 -0.61329E-05 2016 0.504E-03 0.292E-02
RMM: 14 -0.162924732475E+04 0.85458E-05 -0.24083E-05 1583 0.296E-03
3340 T= 1447. E= -.14736642E+04 F= -.16292473E+04 E0= -.16292777E+04 EK= 0.53665E+02 SP= 0.10E+03 SK= 0.15E+00
Information: wavefunction orthogonal band 1209 0.8826
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162977922073E+04 -0.53189E+00 -0.14066E+00 2423 0.830E-01 0.600E-01
RMM: 2 -0.162983517856E+04 -0.55958E-01 -0.40175E-01 2923 0.321E-01 0.625E-01
RMM: 3 -0.163016588324E+04 -0.33070E+00 -0.71319E-02 2574 0.145E-01 0.291E+00
RMM: 4 -0.163002920789E+04 0.13668E+00 -0.41799E-02 2475 0.114E-01 0.208E+00
RMM: 5 -0.162996231473E+04 0.66893E-01 -0.21445E-02 2540 0.796E-02 0.228E+00
RMM: 6 -0.162982357098E+04 0.13874E+00 -0.13057E-02 2504 0.649E-02 0.457E-01
RMM: 7 -0.162982402506E+04 -0.45408E-03 -0.58400E-03 2510 0.443E-02 0.358E-01
RMM: 8 -0.162982296883E+04 0.10562E-02 -0.20647E-03 2448 0.278E-02 0.261E-01
RMM: 9 -0.162982629387E+04 -0.33250E-02 -0.20233E-03 2583 0.222E-02 0.297E-01
RMM: 10 -0.162982145702E+04 0.48369E-02 -0.13986E-03 2570 0.205E-02 0.175E-01
RMM: 11 -0.162982110593E+04 0.35108E-03 -0.69317E-04 2496 0.166E-02 0.114E-01
RMM: 12 -0.162982095253E+04 0.15340E-03 -0.26375E-04 2378 0.108E-02 0.677E-02
RMM: 13 -0.162982087050E+04 0.82029E-04 -0.85875E-05 2236 0.614E-03 0.363E-02
RMM: 14 -0.162982086184E+04 0.86691E-05 -0.30668E-05 1634 0.340E-03
3341 T= 1479. E= -.14736912E+04 F= -.16298209E+04 E0= -.16298430E+04 EK= 0.54862E+02 SP= 0.10E+03 SK= 0.17E+00
Information: wavefunction orthogonal band 1210 0.8726
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163015100398E+04 -0.33013E+00 -0.14669E+00 2420 0.858E-01 0.648E-01
RMM: 2 -0.163019115946E+04 -0.40155E-01 -0.39242E-01 2914 0.327E-01 0.449E-01
RMM: 3 -0.163106299786E+04 -0.87184E+00 -0.98575E-02 2554 0.169E-01 0.530E+00
RMM: 4 -0.163034424008E+04 0.71876E+00 -0.46944E-02 2453 0.127E-01 0.247E+00
RMM: 5 -0.163027389962E+04 0.70340E-01 -0.22615E-02 2511 0.863E-02 0.124E+00
RMM: 6 -0.163020583063E+04 0.68069E-01 -0.11761E-02 2566 0.569E-02 0.552E-01
RMM: 7 -0.163019518414E+04 0.10646E-01 -0.56146E-03 2477 0.438E-02 0.386E-01
RMM: 8 -0.163019284917E+04 0.23350E-02 -0.19832E-03 2424 0.290E-02 0.232E-01
RMM: 9 -0.163019710021E+04 -0.42510E-02 -0.17670E-03 2526 0.230E-02 0.312E-01
RMM: 10 -0.163019348155E+04 0.36187E-02 -0.14931E-03 2594 0.198E-02 0.215E-01
RMM: 11 -0.163019233473E+04 0.11468E-02 -0.89923E-04 2518 0.182E-02 0.147E-01
RMM: 12 -0.163019189927E+04 0.43546E-03 -0.37946E-04 2440 0.126E-02 0.783E-02
RMM: 13 -0.163019180051E+04 0.98762E-04 -0.10865E-04 2270 0.698E-03 0.331E-02
RMM: 14 -0.163019178547E+04 0.15045E-04 -0.33025E-05 1660 0.351E-03 0.186E-02
RMM: 15 -0.163019178679E+04 -0.13235E-05 -0.13513E-05 1415 0.216E-03
3342 T= 1507. E= -.14737176E+04 F= -.16301918E+04 E0= -.16302064E+04 EK= 0.55890E+02 SP= 0.10E+03 SK= 0.17E+00
Information: wavefunction orthogonal band 1207 0.8993
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163005048444E+04 0.14130E+00 -0.16111E+00 2420 0.904E-01 0.652E-01
RMM: 2 -0.163015014360E+04 -0.99659E-01 -0.41778E-01 2896 0.343E-01 0.122E+00
RMM: 3 -0.163026686804E+04 -0.11672E+00 -0.69478E-02 2578 0.148E-01 0.220E+00
RMM: 4 -0.163089881818E+04 -0.63195E+00 -0.65471E-02 2531 0.131E-01 0.550E+00
RMM: 5 -0.163012892749E+04 0.76989E+00 -0.34983E-02 2501 0.107E-01 0.894E-01
RMM: 6 -0.163010726839E+04 0.21659E-01 -0.12881E-02 2498 0.689E-02 0.530E-01
RMM: 7 -0.163009802194E+04 0.92464E-02 -0.59342E-03 2497 0.432E-02 0.430E-01
RMM: 8 -0.163010062385E+04 -0.26019E-02 -0.33320E-03 2519 0.323E-02 0.429E-01
RMM: 9 -0.163009570879E+04 0.49151E-02 -0.20334E-03 2513 0.242E-02 0.280E-01
RMM: 10 -0.163009365228E+04 0.20565E-02 -0.12549E-03 2489 0.222E-02 0.196E-01
RMM: 11 -0.163009345095E+04 0.20133E-03 -0.71597E-04 2473 0.177E-02 0.128E-01
RMM: 12 -0.163009328168E+04 0.16927E-03 -0.28855E-04 2371 0.114E-02 0.786E-02
RMM: 13 -0.163009320190E+04 0.79777E-04 -0.96475E-05 2255 0.648E-03 0.334E-02
RMM: 14 -0.163009319781E+04 0.40915E-05 -0.38648E-05 1701 0.350E-03
3343 T= 1523. E= -.14737115E+04 F= -.16300932E+04 E0= -.16301050E+04 EK= 0.56484E+02 SP= 0.10E+03 SK= 0.16E+00
Information: wavefunction orthogonal band 1203 0.8907
Information: wavefunction orthogonal band 1206 0.8933
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162959965732E+04 0.49354E+00 -0.15930E+00 2420 0.904E-01 0.641E-01
RMM: 2 -0.162971744653E+04 -0.11779E+00 -0.40264E-01 2889 0.342E-01 0.131E+00
RMM: 3 -0.162981583297E+04 -0.98386E-01 -0.65877E-02 2613 0.144E-01 0.246E+00
RMM: 4 -0.163012323485E+04 -0.30740E+00 -0.57941E-02 2555 0.119E-01 0.345E+00
RMM: 5 -0.162977314487E+04 0.35009E+00 -0.40500E-02 2549 0.105E-01 0.184E+00
RMM: 6 -0.162964711982E+04 0.12603E+00 -0.16773E-02 2487 0.765E-02 0.579E-01
RMM: 7 -0.162964380351E+04 0.33163E-02 -0.78043E-03 2542 0.476E-02 0.339E-01
RMM: 8 -0.162964146083E+04 0.23427E-02 -0.22138E-03 2433 0.295E-02 0.218E-01
RMM: 9 -0.162964214534E+04 -0.68451E-03 -0.15576E-03 2473 0.246E-02 0.209E-01
RMM: 10 -0.162964740588E+04 -0.52605E-02 -0.18959E-03 2654 0.209E-02 0.315E-01
RMM: 11 -0.162964096347E+04 0.64424E-02 -0.11163E-03 2576 0.183E-02 0.113E-01
RMM: 12 -0.162964079789E+04 0.16558E-03 -0.30256E-04 2386 0.111E-02 0.620E-02
RMM: 13 -0.162964074575E+04 0.52141E-04 -0.99912E-05 2218 0.614E-03 0.354E-02
RMM: 14 -0.162964073368E+04 0.12068E-04 -0.38820E-05 1706 0.364E-03 0.202E-02
RMM: 15 -0.162964073151E+04 0.21625E-05 -0.17607E-05 1473 0.239E-03
3344 T= 1529. E= -.14736912E+04 F= -.16296407E+04 E0= -.16296522E+04 EK= 0.56723E+02 SP= 0.99E+02 SK= 0.15E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162902936826E+04 0.61137E+00 -0.16223E+00 2421 0.900E-01 0.614E-01
RMM: 2 -0.162911009648E+04 -0.80728E-01 -0.43397E-01 2910 0.347E-01 0.119E+00
RMM: 3 -0.162925998310E+04 -0.14989E+00 -0.64680E-02 2621 0.144E-01 0.256E+00
RMM: 4 -0.162934377641E+04 -0.83793E-01 -0.35467E-02 2573 0.995E-02 0.224E+00
RMM: 5 -0.162908533156E+04 0.25844E+00 -0.14275E-02 2474 0.694E-02 0.745E-01
RMM: 6 -0.162908133042E+04 0.40011E-02 -0.87141E-03 2540 0.498E-02 0.432E-01
RMM: 7 -0.162907758190E+04 0.37485E-02 -0.37776E-03 2476 0.356E-02 0.350E-01
RMM: 8 -0.162907582972E+04 0.17522E-02 -0.17442E-03 2473 0.259E-02 0.202E-01
RMM: 9 -0.162908168761E+04 -0.58579E-02 -0.21981E-03 2635 0.227E-02 0.367E-01
RMM: 10 -0.162907658759E+04 0.51000E-02 -0.18141E-03 2645 0.218E-02 0.244E-01
RMM: 11 -0.162907486453E+04 0.17231E-02 -0.74763E-04 2494 0.171E-02 0.947E-02
RMM: 12 -0.162907477066E+04 0.93876E-04 -0.23840E-04 2342 0.987E-03 0.636E-02
RMM: 13 -0.162907471024E+04 0.60413E-04 -0.73537E-05 2113 0.542E-03 0.289E-02
RMM: 14 -0.162907470404E+04 0.62045E-05 -0.27390E-05 1607 0.292E-03
3345 T= 1532. E= -.14736774E+04 F= -.16290747E+04 E0= -.16290840E+04 EK= 0.56817E+02 SP= 0.98E+02 SK= 0.14E+00
Information: wavefunction orthogonal band 1209 0.8722
Information: wavefunction orthogonal band 1210 0.8754
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162847033250E+04 0.60438E+00 -0.15572E+00 2420 0.896E-01 0.661E-01
RMM: 2 -0.162851260238E+04 -0.42270E-01 -0.40380E-01 2908 0.337E-01 0.483E-01
RMM: 3 -0.162902875028E+04 -0.51615E+00 -0.92715E-02 2543 0.169E-01 0.430E+00
RMM: 4 -0.162871084738E+04 0.31790E+00 -0.43446E-02 2506 0.117E-01 0.259E+00
RMM: 5 -0.162862780095E+04 0.83046E-01 -0.26053E-02 2497 0.920E-02 0.170E+00
RMM: 6 -0.162853478746E+04 0.93013E-01 -0.12095E-02 2526 0.590E-02 0.667E-01
RMM: 7 -0.162851513475E+04 0.19653E-01 -0.63864E-03 2507 0.457E-02 0.350E-01
RMM: 8 -0.162852394440E+04 -0.88097E-02 -0.36957E-03 2525 0.329E-02 0.468E-01
RMM: 9 -0.162851397374E+04 0.99707E-02 -0.21121E-03 2509 0.248E-02 0.232E-01
RMM: 10 -0.162851319698E+04 0.77676E-03 -0.12826E-03 2496 0.220E-02 0.211E-01
RMM: 11 -0.162851285805E+04 0.33893E-03 -0.83254E-04 2503 0.182E-02 0.167E-01
RMM: 12 -0.162851241857E+04 0.43948E-03 -0.35166E-04 2407 0.125E-02 0.612E-02
RMM: 13 -0.162851237320E+04 0.45371E-04 -0.10559E-04 2263 0.653E-03 0.316E-02
RMM: 14 -0.162851236722E+04 0.59835E-05 -0.34291E-05 1659 0.340E-03
3346 T= 1533. E= -.14736798E+04 F= -.16285124E+04 E0= -.16285170E+04 EK= 0.56869E+02 SP= 0.98E+02 SK= 0.13E+00
Information: wavefunction orthogonal band 1206 0.8957
Information: wavefunction orthogonal band 1207 0.8801
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162788572635E+04 0.62665E+00 -0.15228E+00 2420 0.899E-01 0.676E-01
RMM: 2 -0.162792594873E+04 -0.40222E-01 -0.37493E-01 2899 0.329E-01 0.491E-01
RMM: 3 -0.162862740176E+04 -0.70145E+00 -0.97554E-02 2528 0.171E-01 0.410E+00
RMM: 4 -0.162807490711E+04 0.55249E+00 -0.48101E-02 2461 0.125E-01 0.251E+00
RMM: 5 -0.162809261055E+04 -0.17703E-01 -0.24878E-02 2529 0.879E-02 0.207E+00
RMM: 6 -0.162794422204E+04 0.14839E+00 -0.14528E-02 2553 0.633E-02 0.665E-01
RMM: 7 -0.162792746191E+04 0.16760E-01 -0.60913E-03 2474 0.472E-02 0.338E-01
RMM: 8 -0.162794032875E+04 -0.12867E-01 -0.44283E-03 2548 0.335E-02 0.628E-01
RMM: 9 -0.162792492617E+04 0.15403E-01 -0.23085E-03 2508 0.272E-02 0.192E-01
RMM: 10 -0.162792655542E+04 -0.16292E-02 -0.20296E-03 2604 0.237E-02 0.231E-01
RMM: 11 -0.162792497005E+04 0.15854E-02 -0.10980E-03 2528 0.192E-02 0.135E-01
RMM: 12 -0.162792449081E+04 0.47924E-03 -0.41860E-04 2431 0.134E-02 0.694E-02
RMM: 13 -0.162792440464E+04 0.86174E-04 -0.10374E-04 2265 0.693E-03 0.335E-02
RMM: 14 -0.162792440016E+04 0.44801E-05 -0.38059E-05 1691 0.345E-03
3347 T= 1533. E= -.14736783E+04 F= -.16279244E+04 E0= -.16279234E+04 EK= 0.56870E+02 SP= 0.97E+02 SK= 0.11E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162727615034E+04 0.64825E+00 -0.15879E+00 2420 0.909E-01 0.669E-01
RMM: 2 -0.162733203559E+04 -0.55885E-01 -0.40187E-01 2906 0.335E-01 0.826E-01
RMM: 3 -0.162784224520E+04 -0.51021E+00 -0.75986E-02 2572 0.152E-01 0.426E+00
RMM: 4 -0.162765018244E+04 0.19206E+00 -0.53561E-02 2476 0.130E-01 0.338E+00
RMM: 5 -0.162740484947E+04 0.24533E+00 -0.27554E-02 2502 0.965E-02 0.122E+00
RMM: 6 -0.162733045716E+04 0.74392E-01 -0.11885E-02 2497 0.635E-02 0.596E-01
RMM: 7 -0.162731949212E+04 0.10965E-01 -0.50259E-03 2472 0.432E-02 0.375E-01
RMM: 8 -0.162731977255E+04 -0.28044E-03 -0.22448E-03 2467 0.288E-02 0.280E-01
RMM: 9 -0.162732500318E+04 -0.52306E-02 -0.25971E-03 2609 0.254E-02 0.398E-01
RMM: 10 -0.162731903686E+04 0.59663E-02 -0.21102E-03 2625 0.238E-02 0.219E-01
RMM: 11 -0.162731824072E+04 0.79613E-03 -0.10515E-03 2520 0.193E-02 0.172E-01
RMM: 12 -0.162731757606E+04 0.66466E-03 -0.41634E-04 2431 0.134E-02 0.704E-02
RMM: 13 -0.162731755597E+04 0.20092E-04 -0.11248E-04 2274 0.703E-03 0.440E-02
RMM: 14 -0.162731751455E+04 0.41419E-04 -0.38334E-05 1729 0.366E-03 0.250E-02
RMM: 15 -0.162731750618E+04 0.83718E-05 -0.14904E-05 1410 0.236E-03
3348 T= 1532. E= -.14736718E+04 F= -.16273175E+04 E0= -.16273116E+04 EK= 0.56825E+02 SP= 0.97E+02 SK= 0.10E+00
Information: wavefunction orthogonal band 1210 0.8889
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162672861372E+04 0.58890E+00 -0.16133E+00 2420 0.908E-01 0.658E-01
RMM: 2 -0.162677830399E+04 -0.49690E-01 -0.41292E-01 2911 0.338E-01 0.652E-01
RMM: 3 -0.162734038767E+04 -0.56208E+00 -0.87112E-02 2544 0.163E-01 0.391E+00
RMM: 4 -0.162713200976E+04 0.20838E+00 -0.48649E-02 2489 0.122E-01 0.294E+00
RMM: 5 -0.162683928703E+04 0.29272E+00 -0.21921E-02 2528 0.856E-02 0.157E+00
RMM: 6 -0.162678310740E+04 0.56180E-01 -0.13303E-02 2501 0.652E-02 0.608E-01
RMM: 7 -0.162677473569E+04 0.83717E-02 -0.57140E-03 2479 0.454E-02 0.382E-01
RMM: 8 -0.162677654977E+04 -0.18141E-02 -0.29264E-03 2490 0.315E-02 0.389E-01
RMM: 9 -0.162677640532E+04 0.14445E-03 -0.24085E-03 2566 0.257E-02 0.346E-01
RMM: 10 -0.162677282520E+04 0.35801E-02 -0.18527E-03 2583 0.236E-02 0.219E-01
RMM: 11 -0.162677222107E+04 0.60413E-03 -0.10238E-03 2512 0.196E-02 0.167E-01
RMM: 12 -0.162677175353E+04 0.46754E-03 -0.42524E-04 2434 0.136E-02 0.876E-02
RMM: 13 -0.162677160871E+04 0.14482E-03 -0.12118E-04 2288 0.754E-03 0.332E-02
RMM: 14 -0.162677160293E+04 0.57826E-05 -0.41821E-05 1738 0.371E-03
3349 T= 1532. E= -.14736600E+04 F= -.16267716E+04 E0= -.16267622E+04 EK= 0.56817E+02 SP= 0.96E+02 SK= 0.91E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162636226016E+04 0.40935E+00 -0.16369E+00 2420 0.908E-01 0.659E-01
RMM: 2 -0.162641950444E+04 -0.57244E-01 -0.42877E-01 2913 0.342E-01 0.661E-01
RMM: 3 -0.162713773454E+04 -0.71823E+00 -0.87881E-02 2590 0.159E-01 0.491E+00
RMM: 4 -0.162665493782E+04 0.48280E+00 -0.53203E-02 2479 0.131E-01 0.283E+00
RMM: 5 -0.162662974350E+04 0.25194E-01 -0.37657E-02 2539 0.105E-01 0.208E+00
RMM: 6 -0.162641606657E+04 0.21368E+00 -0.17368E-02 2487 0.748E-02 0.586E-01
RMM: 7 -0.162641118954E+04 0.48770E-02 -0.63635E-03 2492 0.491E-02 0.425E-01
RMM: 8 -0.162642118735E+04 -0.99978E-02 -0.47792E-03 2534 0.351E-02 0.607E-01
RMM: 9 -0.162640833726E+04 0.12850E-01 -0.27273E-03 2520 0.294E-02 0.243E-01
RMM: 10 -0.162640768657E+04 0.65069E-03 -0.13162E-03 2460 0.232E-02 0.185E-01
RMM: 11 -0.162640769116E+04 -0.45955E-05 -0.76796E-04 2472 0.180E-02 0.174E-01
RMM: 12 -0.162640727047E+04 0.42069E-03 -0.32347E-04 2399 0.121E-02 0.735E-02
RMM: 13 -0.162640722013E+04 0.50335E-04 -0.11451E-04 2298 0.677E-03 0.403E-02
RMM: 14 -0.162640719782E+04 0.22313E-04 -0.48781E-05 1806 0.382E-03 0.245E-02
RMM: 15 -0.162640719798E+04 -0.15457E-06 -0.18928E-05 1487 0.260E-03
3350 T= 1535. E= -.14736532E+04 F= -.16264072E+04 E0= -.16263967E+04 EK= 0.56956E+02 SP= 0.96E+02 SK= 0.80E-01
Information: wavefunction orthogonal band 1204 0.8916
Information: wavefunction orthogonal band 1209 0.8770
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162625347050E+04 0.15373E+00 -0.16769E+00 2420 0.925E-01 0.659E-01
RMM: 2 -0.162637365643E+04 -0.12019E+00 -0.42003E-01 2884 0.346E-01 0.176E+00
RMM: 3 -0.162642556391E+04 -0.51907E-01 -0.66786E-02 2650 0.144E-01 0.232E+00
RMM: 4 -0.162644611555E+04 -0.20552E-01 -0.27772E-02 2503 0.992E-02 0.185E+00
RMM: 5 -0.162632159959E+04 0.12452E+00 -0.12759E-02 2476 0.658E-02 0.924E-01
RMM: 6 -0.162630842428E+04 0.13175E-01 -0.76592E-03 2504 0.513E-02 0.482E-01
RMM: 7 -0.162630330809E+04 0.51162E-02 -0.44356E-03 2495 0.369E-02 0.421E-01
RMM: 8 -0.162629889281E+04 0.44153E-02 -0.22239E-03 2476 0.287E-02 0.286E-01
RMM: 9 -0.162630073034E+04 -0.18375E-02 -0.19148E-03 2532 0.259E-02 0.295E-01
RMM: 10 -0.162630199412E+04 -0.12638E-02 -0.17592E-03 2624 0.208E-02 0.357E-01
RMM: 11 -0.162629758697E+04 0.44072E-02 -0.91032E-04 2521 0.180E-02 0.955E-02
RMM: 12 -0.162629750910E+04 0.77866E-04 -0.27476E-04 2367 0.101E-02 0.583E-02
RMM: 13 -0.162629736903E+04 0.14008E-03 -0.76559E-05 2153 0.510E-03 0.262E-02
RMM: 14 -0.162629735758E+04 0.11444E-04 -0.29827E-05 1623 0.301E-03 0.207E-02
RMM: 15 -0.162629735210E+04 0.54856E-05 -0.10960E-05 1380 0.202E-03
3351 T= 1545. E= -.14736548E+04 F= -.16262974E+04 E0= -.16262881E+04 EK= 0.57311E+02 SP= 0.95E+02 SK= 0.68E-01
Information: wavefunction orthogonal band 1199 0.8996
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162635514971E+04 -0.57792E-01 -0.16483E+00 2420 0.918E-01 0.665E-01
RMM: 2 -0.162643180962E+04 -0.76660E-01 -0.41736E-01 2886 0.345E-01 0.120E+00
RMM: 3 -0.162668992705E+04 -0.25812E+00 -0.71752E-02 2567 0.152E-01 0.325E+00
RMM: 4 -0.162699582305E+04 -0.30590E+00 -0.66778E-02 2614 0.122E-01 0.361E+00
RMM: 5 -0.162652674015E+04 0.46908E+00 -0.38974E-02 2537 0.106E-01 0.173E+00
RMM: 6 -0.162641015032E+04 0.11659E+00 -0.19625E-02 2517 0.789E-02 0.610E-01
RMM: 7 -0.162640095935E+04 0.91910E-02 -0.83844E-03 2524 0.515E-02 0.377E-01
RMM: 8 -0.162641168971E+04 -0.10730E-01 -0.44350E-03 2506 0.365E-02 0.585E-01
RMM: 9 -0.162640055490E+04 0.11135E-01 -0.27653E-03 2508 0.291E-02 0.285E-01
RMM: 10 -0.162639933763E+04 0.12173E-02 -0.16070E-03 2490 0.246E-02 0.221E-01
RMM: 11 -0.162639909483E+04 0.24280E-03 -0.10300E-03 2508 0.192E-02 0.171E-01
RMM: 12 -0.162639828532E+04 0.80951E-03 -0.43265E-04 2446 0.134E-02 0.737E-02
RMM: 13 -0.162639817793E+04 0.10740E-03 -0.13013E-04 2290 0.759E-03 0.385E-02
RMM: 14 -0.162639815214E+04 0.25784E-04 -0.49994E-05 1819 0.411E-03 0.218E-02
RMM: 15 -0.162639814922E+04 0.29204E-05 -0.19030E-05 1494 0.258E-03
3352 T= 1559. E= -.14736760E+04 F= -.16263981E+04 E0= -.16263908E+04 EK= 0.57817E+02 SP= 0.95E+02 SK= 0.54E-01
Information: wavefunction orthogonal band 1203 0.8918
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162647375487E+04 -0.75603E-01 -0.16024E+00 2421 0.897E-01 0.653E-01
RMM: 2 -0.162657922945E+04 -0.10547E+00 -0.42772E-01 2896 0.342E-01 0.151E+00
RMM: 3 -0.162669210609E+04 -0.11288E+00 -0.63731E-02 2624 0.142E-01 0.266E+00
RMM: 4 -0.162690316399E+04 -0.21106E+00 -0.46685E-02 2537 0.113E-01 0.253E+00
RMM: 5 -0.162659451463E+04 0.30865E+00 -0.26982E-02 2519 0.890E-02 0.167E+00
RMM: 6 -0.162652501885E+04 0.69496E-01 -0.13885E-02 2502 0.684E-02 0.615E-01
RMM: 7 -0.162652033570E+04 0.46832E-02 -0.44214E-03 2478 0.422E-02 0.391E-01
RMM: 8 -0.162651935360E+04 0.98210E-03 -0.22821E-03 2444 0.294E-02 0.252E-01
RMM: 9 -0.162652530110E+04 -0.59475E-02 -0.24229E-03 2589 0.259E-02 0.361E-01
RMM: 10 -0.162652000871E+04 0.52924E-02 -0.19577E-03 2607 0.224E-02 0.207E-01
RMM: 11 -0.162651869349E+04 0.13152E-02 -0.93680E-04 2510 0.178E-02 0.127E-01
RMM: 12 -0.162651815127E+04 0.54222E-03 -0.33021E-04 2413 0.115E-02 0.702E-02
RMM: 13 -0.162651802483E+04 0.12643E-03 -0.93982E-05 2263 0.646E-03 0.342E-02
RMM: 14 -0.162651801889E+04 0.59468E-05 -0.32071E-05 1656 0.353E-03
3353 T= 1571. E= -.14736955E+04 F= -.16265180E+04 E0= -.16265110E+04 EK= 0.58292E+02 SP= 0.94E+02 SK= 0.39E-01
Information: wavefunction orthogonal band 1207 0.8966
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162649150998E+04 0.26515E-01 -0.16738E+00 2421 0.920E-01 0.640E-01
RMM: 2 -0.162678777571E+04 -0.29627E+00 -0.44024E-01 2871 0.352E-01 0.300E+00
RMM: 3 -0.162659124303E+04 0.19653E+00 -0.69279E-02 2591 0.150E-01 0.165E+00
RMM: 4 -0.162687395579E+04 -0.28271E+00 -0.54839E-02 2511 0.124E-01 0.297E+00
RMM: 5 -0.162666401207E+04 0.20994E+00 -0.32189E-02 2529 0.950E-02 0.139E+00
RMM: 6 -0.162654239718E+04 0.12161E+00 -0.13204E-02 2483 0.660E-02 0.538E-01
RMM: 7 -0.162653915821E+04 0.32390E-02 -0.58448E-03 2506 0.445E-02 0.433E-01
RMM: 8 -0.162653800845E+04 0.11498E-02 -0.29147E-03 2490 0.319E-02 0.294E-01
RMM: 9 -0.162654345653E+04 -0.54481E-02 -0.26764E-03 2588 0.268E-02 0.449E-01
RMM: 10 -0.162653626224E+04 0.71943E-02 -0.18175E-03 2566 0.237E-02 0.187E-01
RMM: 11 -0.162653597736E+04 0.28488E-03 -0.81252E-04 2481 0.173E-02 0.152E-01
RMM: 12 -0.162653544363E+04 0.53374E-03 -0.29000E-04 2396 0.116E-02 0.525E-02
RMM: 13 -0.162653541260E+04 0.31027E-04 -0.88719E-05 2229 0.607E-03 0.343E-02
RMM: 14 -0.162653540066E+04 0.11942E-04 -0.34071E-05 1661 0.351E-03 0.224E-02
RMM: 15 -0.162653540276E+04 -0.21014E-05 -0.17578E-05 1456 0.233E-03
3354 T= 1581. E= -.14736774E+04 F= -.16265354E+04 E0= -.16265269E+04 EK= 0.58636E+02 SP= 0.94E+02 SK= 0.24E-01
Information: wavefunction orthogonal band 1205 0.8607
Information: wavefunction orthogonal band 1209 0.8989
Information: wavefunction orthogonal band 1210 0.8741
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162661769227E+04 -0.82292E-01 -0.16979E+00 2420 0.953E-01 0.629E-01
RMM: 2 -0.162670949525E+04 -0.91803E-01 -0.38901E-01 2862 0.347E-01 0.148E+00
RMM: 3 -0.162681356209E+04 -0.10407E+00 -0.62722E-02 2646 0.141E-01 0.257E+00
RMM: 4 -0.162681229481E+04 0.12673E-02 -0.30124E-02 2497 0.101E-01 0.184E+00
RMM: 5 -0.162669020756E+04 0.12209E+00 -0.13662E-02 2477 0.675E-02 0.101E+00
RMM: 6 -0.162666647516E+04 0.23732E-01 -0.80142E-03 2504 0.513E-02 0.483E-01
RMM: 7 -0.162666256554E+04 0.39096E-02 -0.41265E-03 2477 0.370E-02 0.415E-01
RMM: 8 -0.162665981620E+04 0.27493E-02 -0.28893E-03 2521 0.314E-02 0.378E-01
RMM: 9 -0.162666117130E+04 -0.13551E-02 -0.24260E-03 2561 0.287E-02 0.340E-01
RMM: 10 -0.162666161044E+04 -0.43915E-03 -0.24721E-03 2656 0.245E-02 0.350E-01
RMM: 11 -0.162665737301E+04 0.42374E-02 -0.12348E-03 2533 0.206E-02 0.108E-01
RMM: 12 -0.162665720573E+04 0.16729E-03 -0.34671E-04 2434 0.116E-02 0.820E-02
RMM: 13 -0.162665702622E+04 0.17951E-03 -0.10153E-04 2275 0.641E-03 0.362E-02
RMM: 14 -0.162665701305E+04 0.13170E-04 -0.33248E-05 1665 0.359E-03 0.313E-02
RMM: 15 -0.162665700159E+04 0.11462E-04 -0.17481E-05 1482 0.246E-03 0.182E-02
RMM: 16 -0.162665699952E+04 0.20633E-05 -0.85138E-06 1379 0.181E-03
3355 T= 1591. E= -.14736632E+04 F= -.16266570E+04 E0= -.16266464E+04 EK= 0.59005E+02 SP= 0.94E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 1204 0.8887
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162705950344E+04 -0.40250E+00 -0.16022E+00 2420 0.930E-01 0.665E-01
RMM: 2 -0.162710294470E+04 -0.43441E-01 -0.37890E-01 2875 0.338E-01 0.623E-01
RMM: 3 -0.162804712701E+04 -0.94418E+00 -0.85777E-02 2565 0.160E-01 0.602E+00
RMM: 4 -0.162716120017E+04 0.88593E+00 -0.45395E-02 2452 0.128E-01 0.132E+00
RMM: 5 -0.162710508532E+04 0.56115E-01 -0.17392E-02 2475 0.845E-02 0.506E-01
RMM: 6 -0.162711830942E+04 -0.13224E-01 -0.79052E-03 2565 0.476E-02 0.752E-01
RMM: 7 -0.162712513912E+04 -0.68297E-02 -0.52695E-03 2531 0.341E-02 0.793E-01
RMM: 8 -0.162710010956E+04 0.25030E-01 -0.35534E-03 2529 0.341E-02 0.283E-01
RMM: 9 -0.162709912831E+04 0.98124E-03 -0.17656E-03 2490 0.269E-02 0.189E-01
RMM: 10 -0.162710014896E+04 -0.10206E-02 -0.14153E-03 2537 0.219E-02 0.206E-01
RMM: 11 -0.162710025142E+04 -0.10246E-03 -0.87712E-04 2515 0.168E-02 0.176E-01
RMM: 12 -0.162709906840E+04 0.11830E-02 -0.40444E-04 2448 0.108E-02 0.119E-01
RMM: 13 -0.162709856633E+04 0.50207E-03 -0.13847E-04 2303 0.742E-03 0.446E-02
RMM: 14 -0.162709853582E+04 0.30511E-04 -0.37109E-05 1697 0.401E-03 0.299E-02
RMM: 15 -0.162709852704E+04 0.87807E-05 -0.16984E-05 1474 0.245E-03
3356 T= 1606. E= -.14736728E+04 F= -.16270985E+04 E0= -.16270879E+04 EK= 0.59583E+02 SP= 0.94E+02 SK= 0.29E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162769878315E+04 -0.60025E+00 -0.15009E+00 2420 0.892E-01 0.696E-01
RMM: 2 -0.162777323500E+04 -0.74452E-01 -0.37893E-01 2900 0.330E-01 0.116E+00
RMM: 3 -0.162809418435E+04 -0.32095E+00 -0.65649E-02 2586 0.143E-01 0.380E+00
RMM: 4 -0.162802354128E+04 0.70643E-01 -0.46880E-02 2522 0.115E-01 0.220E+00
RMM: 5 -0.162781432959E+04 0.20921E+00 -0.21947E-02 2483 0.835E-02 0.134E+00
RMM: 6 -0.162774376448E+04 0.70565E-01 -0.13007E-02 2519 0.621E-02 0.489E-01
RMM: 7 -0.162774079779E+04 0.29667E-02 -0.54185E-03 2504 0.428E-02 0.371E-01
RMM: 8 -0.162773830516E+04 0.24926E-02 -0.21265E-03 2429 0.289E-02 0.247E-01
RMM: 9 -0.162773891350E+04 -0.60833E-03 -0.13273E-03 2467 0.231E-02 0.232E-01
RMM: 10 -0.162774234182E+04 -0.34283E-02 -0.17673E-03 2654 0.210E-02 0.357E-01
RMM: 11 -0.162773799844E+04 0.43434E-02 -0.11887E-03 2607 0.186E-02 0.149E-01
RMM: 12 -0.162773754102E+04 0.45742E-03 -0.36409E-04 2384 0.122E-02 0.848E-02
RMM: 13 -0.162773743766E+04 0.10336E-03 -0.11078E-04 2260 0.701E-03 0.376E-02
RMM: 14 -0.162773742304E+04 0.14619E-04 -0.33579E-05 1661 0.363E-03 0.219E-02
RMM: 15 -0.162773741967E+04 0.33770E-05 -0.14485E-05 1421 0.231E-03
3357 T= 1624. E= -.14737002E+04 F= -.16277374E+04 E0= -.16277315E+04 EK= 0.60237E+02 SP= 0.94E+02 SK= 0.98E-04
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162818268306E+04 -0.44526E+00 -0.16652E+00 2420 0.937E-01 0.701E-01
RMM: 2 -0.162830553708E+04 -0.12285E+00 -0.41162E-01 2875 0.347E-01 0.162E+00
RMM: 3 -0.162839248409E+04 -0.86947E-01 -0.65797E-02 2607 0.145E-01 0.267E+00
RMM: 4 -0.162837388237E+04 0.18602E-01 -0.43218E-02 2515 0.114E-01 0.153E+00
RMM: 5 -0.162833124682E+04 0.42636E-01 -0.20543E-02 2481 0.821E-02 0.154E+00
RMM: 6 -0.162823151304E+04 0.99734E-01 -0.88390E-03 2487 0.532E-02 0.551E-01
RMM: 7 -0.162822884262E+04 0.26704E-02 -0.54831E-03 2520 0.424E-02 0.439E-01
RMM: 8 -0.162823481276E+04 -0.59701E-02 -0.40105E-03 2554 0.334E-02 0.488E-01
RMM: 9 -0.162822676654E+04 0.80462E-02 -0.28177E-03 2566 0.283E-02 0.275E-01
RMM: 10 -0.162822507581E+04 0.16907E-02 -0.14222E-03 2502 0.228E-02 0.155E-01
RMM: 11 -0.162822503830E+04 0.37513E-04 -0.79441E-04 2482 0.173E-02 0.117E-01
RMM: 12 -0.162822465923E+04 0.37907E-03 -0.31881E-04 2431 0.112E-02 0.772E-02
RMM: 13 -0.162822447484E+04 0.18439E-03 -0.92694E-05 2252 0.653E-03 0.373E-02
RMM: 14 -0.162822446460E+04 0.10238E-04 -0.32872E-05 1648 0.350E-03 0.255E-02
RMM: 15 -0.162822445680E+04 0.78046E-05 -0.14720E-05 1418 0.231E-03
3358 T= 1634. E= -.14737163E+04 F= -.16282245E+04 E0= -.16282245E+04 EK= 0.60629E+02 SP= 0.94E+02 SK= 0.66E-02
Information: wavefunction orthogonal band 1207 0.8818
Information: wavefunction orthogonal band 1209 0.8909
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162836231239E+04 -0.13785E+00 -0.17606E+00 2420 0.971E-01 0.717E-01
RMM: 2 -0.162847216166E+04 -0.10985E+00 -0.41545E-01 2870 0.357E-01 0.145E+00
RMM: 3 -0.162862193388E+04 -0.14977E+00 -0.69756E-02 2607 0.149E-01 0.298E+00
RMM: 4 -0.162855667660E+04 0.65257E-01 -0.53082E-02 2500 0.125E-01 0.189E+00
RMM: 5 -0.162851625949E+04 0.40417E-01 -0.23029E-02 2467 0.902E-02 0.157E+00
RMM: 6 -0.162841294402E+04 0.10332E+00 -0.88569E-03 2485 0.537E-02 0.674E-01
RMM: 7 -0.162840756583E+04 0.53782E-02 -0.60072E-03 2504 0.458E-02 0.346E-01
RMM: 8 -0.162841352610E+04 -0.59603E-02 -0.39382E-03 2551 0.333E-02 0.405E-01
RMM: 9 -0.162840944108E+04 0.40850E-02 -0.30357E-03 2579 0.278E-02 0.300E-01
RMM: 10 -0.162840563554E+04 0.38055E-02 -0.19182E-03 2558 0.245E-02 0.166E-01
RMM: 11 -0.162840531901E+04 0.31653E-03 -0.86394E-04 2477 0.183E-02 0.155E-01
RMM: 12 -0.162840481691E+04 0.50211E-03 -0.33143E-04 2393 0.120E-02 0.850E-02
RMM: 13 -0.162840471996E+04 0.96950E-04 -0.10614E-04 2268 0.696E-03 0.379E-02
RMM: 14 -0.162840470638E+04 0.13572E-04 -0.35835E-05 1683 0.376E-03 0.245E-02
RMM: 15 -0.162840470106E+04 0.53221E-05 -0.16034E-05 1451 0.241E-03
3359 T= 1634. E= -.14737095E+04 F= -.16284047E+04 E0= -.16284072E+04 EK= 0.60602E+02 SP= 0.94E+02 SK= 0.24E-01
Information: wavefunction orthogonal band 1205 0.8995
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162833408871E+04 0.70618E-01 -0.16574E+00 2420 0.930E-01 0.652E-01
RMM: 2 -0.162840183095E+04 -0.67742E-01 -0.42297E-01 2891 0.348E-01 0.107E+00
RMM: 3 -0.162867314037E+04 -0.27131E+00 -0.70001E-02 2606 0.148E-01 0.336E+00
RMM: 4 -0.162840211140E+04 0.27103E+00 -0.25251E-02 2476 0.987E-02 0.888E-01
RMM: 5 -0.162839361097E+04 0.85004E-02 -0.10767E-02 2517 0.626E-02 0.770E-01
RMM: 6 -0.162842180473E+04 -0.28194E-01 -0.73310E-03 2589 0.407E-02 0.810E-01
RMM: 7 -0.162838256580E+04 0.39239E-01 -0.50871E-03 2548 0.384E-02 0.373E-01
RMM: 8 -0.162838127068E+04 0.12951E-02 -0.25522E-03 2502 0.290E-02 0.257E-01
RMM: 9 -0.162838472614E+04 -0.34555E-02 -0.19954E-03 2562 0.230E-02 0.329E-01
RMM: 10 -0.162838010460E+04 0.46215E-02 -0.16094E-03 2577 0.217E-02 0.205E-01
RMM: 11 -0.162837886889E+04 0.12357E-02 -0.75330E-04 2481 0.174E-02 0.115E-01
RMM: 12 -0.162837869076E+04 0.17813E-03 -0.23886E-04 2333 0.106E-02 0.730E-02
RMM: 13 -0.162837861822E+04 0.72535E-04 -0.70341E-05 2131 0.549E-03 0.377E-02
RMM: 14 -0.162837860546E+04 0.12764E-04 -0.26882E-05 1602 0.325E-03 0.208E-02
RMM: 15 -0.162837860349E+04 0.19626E-05 -0.11782E-05 1381 0.211E-03
3360 T= 1624. E= -.14737009E+04 F= -.16283786E+04 E0= -.16283794E+04 EK= 0.60239E+02 SP= 0.94E+02 SK= 0.51E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162818253959E+04 0.19607E+00 -0.15508E+00 2421 0.885E-01 0.629E-01
RMM: 2 -0.162837251253E+04 -0.18997E+00 -0.42285E-01 2890 0.336E-01 0.214E+00
RMM: 3 -0.162829309394E+04 0.79419E-01 -0.63878E-02 2611 0.143E-01 0.174E+00
RMM: 4 -0.162860564403E+04 -0.31255E+00 -0.53804E-02 2567 0.116E-01 0.265E+00
RMM: 5 -0.162835750860E+04 0.24814E+00 -0.34056E-02 2538 0.964E-02 0.176E+00
RMM: 6 -0.162823321656E+04 0.12429E+00 -0.14283E-02 2484 0.703E-02 0.506E-01
RMM: 7 -0.162822925207E+04 0.39645E-02 -0.73588E-03 2569 0.450E-02 0.324E-01
RMM: 8 -0.162823909705E+04 -0.98450E-02 -0.40951E-03 2527 0.336E-02 0.499E-01
RMM: 9 -0.162822889484E+04 0.10202E-01 -0.27477E-03 2537 0.283E-02 0.259E-01
RMM: 10 -0.162822752583E+04 0.13690E-02 -0.14343E-03 2488 0.232E-02 0.169E-01
RMM: 11 -0.162822727374E+04 0.25209E-03 -0.68253E-04 2469 0.163E-02 0.126E-01
RMM: 12 -0.162822684746E+04 0.42628E-03 -0.25440E-04 2398 0.103E-02 0.642E-02
RMM: 13 -0.162822676707E+04 0.80394E-04 -0.80357E-05 2213 0.599E-03 0.311E-02
RMM: 14 -0.162822675900E+04 0.80695E-05 -0.31815E-05 1635 0.340E-03
3361 T= 1608. E= -.14736885E+04 F= -.16282268E+04 E0= -.16282231E+04 EK= 0.59636E+02 SP= 0.95E+02 SK= 0.84E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162797523848E+04 0.25153E+00 -0.15001E+00 2420 0.875E-01 0.623E-01
RMM: 2 -0.162804338924E+04 -0.68151E-01 -0.40115E-01 2895 0.326E-01 0.111E+00
RMM: 3 -0.162825131781E+04 -0.20793E+00 -0.63126E-02 2589 0.141E-01 0.304E+00
RMM: 4 -0.162805744303E+04 0.19387E+00 -0.23033E-02 2472 0.950E-02 0.980E-01
RMM: 5 -0.162807629412E+04 -0.18851E-01 -0.12278E-02 2540 0.614E-02 0.125E+00
RMM: 6 -0.162802666395E+04 0.49630E-01 -0.67083E-03 2492 0.468E-02 0.468E-01
RMM: 7 -0.162802257998E+04 0.40840E-02 -0.37600E-03 2500 0.348E-02 0.435E-01
RMM: 8 -0.162801898707E+04 0.35929E-02 -0.19483E-03 2476 0.274E-02 0.271E-01
RMM: 9 -0.162802353870E+04 -0.45516E-02 -0.25058E-03 2644 0.260E-02 0.377E-01
RMM: 10 -0.162801878094E+04 0.47578E-02 -0.18688E-03 2624 0.221E-02 0.196E-01
RMM: 11 -0.162801762893E+04 0.11520E-02 -0.62694E-04 2459 0.160E-02 0.124E-01
RMM: 12 -0.162801734009E+04 0.28884E-03 -0.19395E-04 2329 0.921E-03 0.598E-02
RMM: 13 -0.162801729523E+04 0.44855E-04 -0.61731E-05 2040 0.506E-03 0.287E-02
RMM: 14 -0.162801728450E+04 0.10732E-04 -0.25651E-05 1581 0.296E-03 0.157E-02
RMM: 15 -0.162801728715E+04 -0.26528E-05 -0.11364E-05 1381 0.196E-03
3362 T= 1587. E= -.14736677E+04 F= -.16280173E+04 E0= -.16280094E+04 EK= 0.58883E+02 SP= 0.95E+02 SK= 0.12E+00
Information: wavefunction orthogonal band 1209 0.8863
Information: wavefunction orthogonal band 1210 0.8755
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162783120205E+04 0.18608E+00 -0.14280E+00 2420 0.864E-01 0.631E-01
RMM: 2 -0.162787606310E+04 -0.44861E-01 -0.37320E-01 2895 0.318E-01 0.643E-01
RMM: 3 -0.162837140095E+04 -0.49534E+00 -0.76976E-02 2532 0.154E-01 0.363E+00
RMM: 4 -0.162811994822E+04 0.25145E+00 -0.38006E-02 2462 0.114E-01 0.269E+00
RMM: 5 -0.162789562859E+04 0.22432E+00 -0.16163E-02 2526 0.751E-02 0.106E+00
RMM: 6 -0.162788248331E+04 0.13145E-01 -0.97468E-03 2495 0.567E-02 0.491E-01
RMM: 7 -0.162787236121E+04 0.10122E-01 -0.40229E-03 2469 0.377E-02 0.382E-01
RMM: 8 -0.162787076212E+04 0.15991E-02 -0.20473E-03 2461 0.278E-02 0.276E-01
RMM: 9 -0.162787457310E+04 -0.38110E-02 -0.19805E-03 2562 0.252E-02 0.343E-01
RMM: 10 -0.162787203225E+04 0.25409E-02 -0.17980E-03 2616 0.218E-02 0.274E-01
RMM: 11 -0.162787001843E+04 0.20138E-02 -0.92550E-04 2510 0.187E-02 0.109E-01
RMM: 12 -0.162786996960E+04 0.48824E-04 -0.32002E-04 2426 0.112E-02 0.811E-02
RMM: 13 -0.162786967788E+04 0.29172E-03 -0.10137E-04 2293 0.627E-03 0.305E-02
RMM: 14 -0.162786965526E+04 0.22617E-04 -0.29137E-05 1621 0.323E-03 0.193E-02
RMM: 15 -0.162786965320E+04 0.20625E-05 -0.12177E-05 1383 0.215E-03
3363 T= 1566. E= -.14736555E+04 F= -.16278697E+04 E0= -.16278610E+04 EK= 0.58107E+02 SP= 0.96E+02 SK= 0.15E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162773329497E+04 0.13636E+00 -0.13842E+00 2421 0.847E-01 0.620E-01
RMM: 2 -0.162785172342E+04 -0.11843E+00 -0.37528E-01 2913 0.315E-01 0.173E+00
RMM: 3 -0.162785491350E+04 -0.31901E-02 -0.54516E-02 2596 0.133E-01 0.187E+00
RMM: 4 -0.162812966995E+04 -0.27476E+00 -0.40893E-02 2500 0.109E-01 0.294E+00
RMM: 5 -0.162779081249E+04 0.33886E+00 -0.18299E-02 2481 0.796E-02 0.677E-01
RMM: 6 -0.162778242648E+04 0.83860E-02 -0.83910E-03 2498 0.534E-02 0.460E-01
RMM: 7 -0.162777435641E+04 0.80701E-02 -0.44391E-03 2511 0.362E-02 0.402E-01
RMM: 8 -0.162777214531E+04 0.22111E-02 -0.21023E-03 2456 0.287E-02 0.248E-01
RMM: 9 -0.162777344800E+04 -0.13027E-02 -0.15921E-03 2524 0.239E-02 0.258E-01
RMM: 10 -0.162777521666E+04 -0.17687E-02 -0.17639E-03 2647 0.211E-02 0.283E-01
RMM: 11 -0.162777151063E+04 0.37060E-02 -0.10612E-03 2583 0.173E-02 0.132E-01
RMM: 12 -0.162777099320E+04 0.51743E-03 -0.26145E-04 2352 0.104E-02 0.582E-02
RMM: 13 -0.162777095112E+04 0.42081E-04 -0.78532E-05 2183 0.570E-03 0.293E-02
RMM: 14 -0.162777094316E+04 0.79585E-05 -0.30270E-05 1624 0.320E-03
3364 T= 1545. E= -.14736509E+04 F= -.16277709E+04 E0= -.16277655E+04 EK= 0.57318E+02 SP= 0.97E+02 SK= 0.17E+00
Information: wavefunction orthogonal band 1207 0.8889
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162756541491E+04 0.20554E+00 -0.12905E+00 2421 0.826E-01 0.643E-01
RMM: 2 -0.162772568009E+04 -0.16027E+00 -0.34383E-01 2896 0.304E-01 0.207E+00
RMM: 3 -0.162766653528E+04 0.59145E-01 -0.53563E-02 2583 0.132E-01 0.171E+00
RMM: 4 -0.162798474034E+04 -0.31821E+00 -0.49452E-02 2590 0.107E-01 0.238E+00
RMM: 5 -0.162768446833E+04 0.30027E+00 -0.27655E-02 2528 0.871E-02 0.158E+00
RMM: 6 -0.162760132221E+04 0.83146E-01 -0.12552E-02 2500 0.643E-02 0.405E-01
RMM: 7 -0.162760165039E+04 -0.32819E-03 -0.56715E-03 2552 0.412E-02 0.319E-01
RMM: 8 -0.162760263215E+04 -0.98175E-03 -0.25078E-03 2488 0.281E-02 0.252E-01
RMM: 9 -0.162760499522E+04 -0.23631E-02 -0.22692E-03 2592 0.233E-02 0.319E-01
RMM: 10 -0.162760035283E+04 0.46424E-02 -0.16125E-03 2586 0.212E-02 0.149E-01
RMM: 11 -0.162759991662E+04 0.43621E-03 -0.65304E-04 2488 0.152E-02 0.140E-01
RMM: 12 -0.162759935342E+04 0.56320E-03 -0.24419E-04 2365 0.101E-02 0.505E-02
RMM: 13 -0.162759931802E+04 0.35400E-04 -0.76992E-05 2187 0.575E-03 0.294E-02
RMM: 14 -0.162759931516E+04 0.28641E-05 -0.31551E-05 1639 0.333E-03
3365 T= 1521. E= -.14736554E+04 F= -.16275993E+04 E0= -.16275983E+04 EK= 0.56415E+02 SP= 0.97E+02 SK= 0.19E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162715955915E+04 0.43976E+00 -0.12742E+00 2421 0.819E-01 0.641E-01
RMM: 2 -0.162733970089E+04 -0.18014E+00 -0.34046E-01 2893 0.303E-01 0.239E+00
RMM: 3 -0.162725427924E+04 0.85422E-01 -0.53811E-02 2563 0.133E-01 0.159E+00
RMM: 4 -0.162730217257E+04 -0.47893E-01 -0.28631E-02 2566 0.947E-02 0.134E+00
RMM: 5 -0.162725684530E+04 0.45327E-01 -0.14977E-02 2492 0.650E-02 0.146E+00
RMM: 6 -0.162720277808E+04 0.54067E-01 -0.97997E-03 2521 0.565E-02 0.533E-01
RMM: 7 -0.162719514439E+04 0.76337E-02 -0.33808E-03 2457 0.353E-02 0.321E-01
RMM: 8 -0.162719450224E+04 0.64215E-03 -0.18942E-03 2473 0.262E-02 0.228E-01
RMM: 9 -0.162719770389E+04 -0.32016E-02 -0.18741E-03 2581 0.238E-02 0.301E-01
RMM: 10 -0.162719484468E+04 0.28592E-02 -0.12702E-03 2574 0.185E-02 0.188E-01
RMM: 11 -0.162719353361E+04 0.13111E-02 -0.55001E-04 2487 0.140E-02 0.109E-01
RMM: 12 -0.162719317863E+04 0.35498E-03 -0.18801E-04 2324 0.881E-03 0.460E-02
RMM: 13 -0.162719313592E+04 0.42715E-04 -0.57354E-05 1996 0.490E-03 0.236E-02
RMM: 14 -0.162719313581E+04 0.10848E-06 -0.25800E-05 1594 0.285E-03
3366 T= 1490. E= -.14736632E+04 F= -.16271931E+04 E0= -.16271948E+04 EK= 0.55268E+02 SP= 0.98E+02 SK= 0.19E+00
Information: wavefunction orthogonal band 1209 0.8772
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162637663893E+04 0.81650E+00 -0.12295E+00 2420 0.804E-01 0.586E-01
RMM: 2 -0.162642518889E+04 -0.48550E-01 -0.31648E-01 2904 0.297E-01 0.900E-01
RMM: 3 -0.162670158041E+04 -0.27639E+00 -0.54247E-02 2580 0.131E-01 0.331E+00
RMM: 4 -0.162644478739E+04 0.25679E+00 -0.22175E-02 2466 0.920E-02 0.939E-01
RMM: 5 -0.162647121394E+04 -0.26427E-01 -0.11975E-02 2538 0.606E-02 0.129E+00
RMM: 6 -0.162641197862E+04 0.59235E-01 -0.58595E-03 2491 0.452E-02 0.398E-01
RMM: 7 -0.162641828806E+04 -0.63094E-02 -0.37683E-03 2541 0.323E-02 0.471E-01
RMM: 8 -0.162641005795E+04 0.82301E-02 -0.23344E-03 2516 0.272E-02 0.232E-01
RMM: 9 -0.162640965887E+04 0.39907E-03 -0.13059E-03 2477 0.231E-02 0.182E-01
RMM: 10 -0.162641097678E+04 -0.13179E-02 -0.10631E-03 2556 0.187E-02 0.202E-01
RMM: 11 -0.162641041277E+04 0.56402E-03 -0.80023E-04 2581 0.143E-02 0.168E-01
RMM: 12 -0.162640915352E+04 0.12593E-02 -0.28342E-04 2380 0.990E-03 0.649E-02
RMM: 13 -0.162640904869E+04 0.10482E-03 -0.80416E-05 2217 0.580E-03 0.388E-02
RMM: 14 -0.162640903470E+04 0.13989E-04 -0.30462E-05 1615 0.318E-03 0.259E-02
RMM: 15 -0.162640902483E+04 0.98784E-05 -0.11771E-05 1398 0.210E-03
3367 T= 1450. E= -.14736511E+04 F= -.16264090E+04 E0= -.16264097E+04 EK= 0.53789E+02 SP= 0.99E+02 SK= 0.18E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162528502465E+04 0.11240E+01 -0.12314E+00 2421 0.797E-01 0.597E-01
RMM: 2 -0.162535317786E+04 -0.68153E-01 -0.32628E-01 2909 0.301E-01 0.118E+00
RMM: 3 -0.162551951690E+04 -0.16634E+00 -0.52627E-02 2570 0.130E-01 0.274E+00
RMM: 4 -0.162549053934E+04 0.28978E-01 -0.42806E-02 2493 0.113E-01 0.255E+00
RMM: 5 -0.162547149897E+04 0.19040E-01 -0.25839E-02 2525 0.884E-02 0.145E+00
RMM: 6 -0.162532450632E+04 0.14699E+00 -0.91151E-03 2475 0.564E-02 0.454E-01
RMM: 7 -0.162532019487E+04 0.43115E-02 -0.48173E-03 2515 0.404E-02 0.293E-01
RMM: 8 -0.162532018275E+04 0.12119E-04 -0.17569E-03 2457 0.252E-02 0.214E-01
RMM: 9 -0.162532796542E+04 -0.77827E-02 -0.23397E-03 2637 0.231E-02 0.369E-01
RMM: 10 -0.162532010998E+04 0.78554E-02 -0.18510E-03 2624 0.223E-02 0.208E-01
RMM: 11 -0.162531921964E+04 0.89034E-03 -0.78328E-04 2500 0.170E-02 0.128E-01
RMM: 12 -0.162531884935E+04 0.37028E-03 -0.25443E-04 2324 0.106E-02 0.507E-02
RMM: 13 -0.162531880546E+04 0.43896E-04 -0.70501E-05 2115 0.547E-03 0.235E-02
RMM: 14 -0.162531880546E+04 0.13097E-08 -0.26084E-05 1610 0.288E-03
3368 T= 1404. E= -.14736221E+04 F= -.16253188E+04 E0= -.16253160E+04 EK= 0.52085E+02 SP= 0.99E+02 SK= 0.15E+00
Information: wavefunction orthogonal band 1205 0.8867
Information: wavefunction orthogonal band 1208 0.8983
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162417347232E+04 0.11453E+01 -0.12177E+00 2420 0.795E-01 0.596E-01
RMM: 2 -0.162420874000E+04 -0.35268E-01 -0.31751E-01 2899 0.298E-01 0.436E-01
RMM: 3 -0.162471382395E+04 -0.50508E+00 -0.74896E-02 2574 0.144E-01 0.304E+00
RMM: 4 -0.162436463281E+04 0.34919E+00 -0.38690E-02 2454 0.111E-01 0.285E+00
RMM: 5 -0.162442456105E+04 -0.59928E-01 -0.26641E-02 2522 0.896E-02 0.238E+00
RMM: 6 -0.162421175860E+04 0.21280E+00 -0.12159E-02 2491 0.648E-02 0.493E-01
RMM: 7 -0.162420882896E+04 0.29296E-02 -0.61836E-03 2525 0.454E-02 0.339E-01
RMM: 8 -0.162420850829E+04 0.32067E-03 -0.21021E-03 2431 0.289E-02 0.260E-01
RMM: 9 -0.162421114223E+04 -0.26339E-02 -0.19141E-03 2579 0.218E-02 0.307E-01
RMM: 10 -0.162420696867E+04 0.41736E-02 -0.14696E-03 2583 0.205E-02 0.157E-01
RMM: 11 -0.162420670074E+04 0.26793E-03 -0.61419E-04 2475 0.157E-02 0.127E-01
RMM: 12 -0.162420635755E+04 0.34319E-03 -0.25661E-04 2362 0.103E-02 0.683E-02
RMM: 13 -0.162420628135E+04 0.76199E-04 -0.73070E-05 2145 0.577E-03 0.247E-02
RMM: 14 -0.162420626975E+04 0.11599E-04 -0.25705E-05 1577 0.296E-03 0.145E-02
RMM: 15 -0.162420626895E+04 0.80133E-06 -0.88429E-06 1357 0.176E-03
3369 T= 1360. E= -.14735887E+04 F= -.16242063E+04 E0= -.16241990E+04 EK= 0.50464E+02 SP= 0.10E+03 SK= 0.10E+00
Information: wavefunction orthogonal band 1206 0.8892
Information: wavefunction orthogonal band 1210 0.8855
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162342729818E+04 0.77897E+00 -0.11814E+00 2420 0.786E-01 0.561E-01
RMM: 2 -0.162347539084E+04 -0.48093E-01 -0.30453E-01 2896 0.290E-01 0.886E-01
RMM: 3 -0.162367238089E+04 -0.19699E+00 -0.48798E-02 2602 0.124E-01 0.281E+00
RMM: 4 -0.162356563114E+04 0.10675E+00 -0.22716E-02 2481 0.900E-02 0.165E+00
RMM: 5 -0.162347627737E+04 0.89354E-01 -0.96235E-03 2487 0.594E-02 0.717E-01
RMM: 6 -0.162347354628E+04 0.27311E-02 -0.67090E-03 2532 0.444E-02 0.525E-01
RMM: 7 -0.162346065853E+04 0.12888E-01 -0.33066E-03 2492 0.334E-02 0.334E-01
RMM: 8 -0.162346019601E+04 0.46251E-03 -0.17175E-03 2493 0.256E-02 0.274E-01
RMM: 9 -0.162346328795E+04 -0.30919E-02 -0.17525E-03 2606 0.221E-02 0.334E-01
RMM: 10 -0.162346007758E+04 0.32104E-02 -0.16162E-03 2633 0.210E-02 0.215E-01
RMM: 11 -0.162345880008E+04 0.12775E-02 -0.59162E-04 2475 0.154E-02 0.978E-02
RMM: 12 -0.162345865027E+04 0.14982E-03 -0.17857E-04 2307 0.873E-03 0.522E-02
RMM: 13 -0.162345858482E+04 0.65449E-04 -0.49186E-05 1859 0.453E-03 0.182E-02
RMM: 14 -0.162345858212E+04 0.26963E-05 -0.16269E-05 1450 0.233E-03
3370 T= 1330. E= -.14735638E+04 F= -.16234586E+04 E0= -.16234466E+04 EK= 0.49328E+02 SP= 0.10E+03 SK= 0.53E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162332182777E+04 0.13676E+00 -0.10540E+00 2421 0.741E-01 0.553E-01
RMM: 2 -0.162337616451E+04 -0.54337E-01 -0.28377E-01 2909 0.274E-01 0.104E+00
RMM: 3 -0.162352553441E+04 -0.14937E+00 -0.43766E-02 2576 0.118E-01 0.258E+00
RMM: 4 -0.162380970705E+04 -0.28417E+00 -0.43969E-02 2598 0.101E-01 0.282E+00
RMM: 5 -0.162340225103E+04 0.40746E+00 -0.25221E-02 2527 0.861E-02 0.139E+00
RMM: 6 -0.162335298596E+04 0.49265E-01 -0.10852E-02 2497 0.603E-02 0.386E-01
RMM: 7 -0.162335437278E+04 -0.13868E-02 -0.56019E-03 2571 0.392E-02 0.347E-01
RMM: 8 -0.162336179884E+04 -0.74261E-02 -0.35472E-03 2539 0.305E-02 0.434E-01
RMM: 9 -0.162335189236E+04 0.99065E-02 -0.19006E-03 2512 0.239E-02 0.201E-01
RMM: 10 -0.162335091772E+04 0.97464E-03 -0.10659E-03 2506 0.195E-02 0.135E-01
RMM: 11 -0.162335110529E+04 -0.18757E-03 -0.63249E-04 2504 0.146E-02 0.143E-01
RMM: 12 -0.162335040904E+04 0.69626E-03 -0.24651E-04 2361 0.103E-02 0.491E-02
RMM: 13 -0.162335038128E+04 0.27757E-04 -0.63911E-05 2057 0.527E-03 0.334E-02
RMM: 14 -0.162335036938E+04 0.11902E-04 -0.25202E-05 1568 0.293E-03 0.215E-02
RMM: 15 -0.162335036424E+04 0.51334E-05 -0.94659E-06 1373 0.187E-03
3371 T= 1320. E= -.14735606E+04 F= -.16233504E+04 E0= -.16233329E+04 EK= 0.48955E+02 SP= 0.10E+03 SK= 0.18E-01
Information: wavefunction orthogonal band 1205 0.8814
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162378659033E+04 -0.43622E+00 -0.97618E-01 2422 0.697E-01 0.504E-01
RMM: 2 -0.162382431376E+04 -0.37723E-01 -0.27121E-01 2912 0.263E-01 0.663E-01
RMM: 3 -0.162403666326E+04 -0.21235E+00 -0.45088E-02 2562 0.118E-01 0.258E+00
RMM: 4 -0.162425632327E+04 -0.21966E+00 -0.35592E-02 2557 0.967E-02 0.341E+00
RMM: 5 -0.162383469956E+04 0.42162E+00 -0.16772E-02 2494 0.767E-02 0.777E-01
RMM: 6 -0.162382208576E+04 0.12614E-01 -0.96190E-03 2525 0.544E-02 0.427E-01
RMM: 7 -0.162381712036E+04 0.49654E-02 -0.38551E-03 2484 0.357E-02 0.334E-01
RMM: 8 -0.162381479245E+04 0.23279E-02 -0.13047E-03 2420 0.233E-02 0.186E-01
RMM: 9 -0.162381633620E+04 -0.15437E-02 -0.11629E-03 2536 0.191E-02 0.265E-01
RMM: 10 -0.162381667065E+04 -0.33445E-03 -0.12730E-03 2647 0.170E-02 0.217E-01
RMM: 11 -0.162381449785E+04 0.21728E-02 -0.74993E-04 2584 0.146E-02 0.121E-01
RMM: 12 -0.162381418602E+04 0.31182E-03 -0.22920E-04 2331 0.985E-03 0.476E-02
RMM: 13 -0.162381414784E+04 0.38187E-04 -0.55226E-05 1926 0.490E-03 0.225E-02
RMM: 14 -0.162381414293E+04 0.49049E-05 -0.19971E-05 1537 0.253E-03
3372 T= 1328. E= -.14735830E+04 F= -.16238141E+04 E0= -.16237916E+04 EK= 0.49274E+02 SP= 0.10E+03 SK= 0.13E-02
Information: wavefunction orthogonal band 1207 0.8985
Information: wavefunction orthogonal band 1210 0.8892
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162450032202E+04 -0.68617E+00 -0.10222E+00 2423 0.720E-01 0.561E-01
RMM: 2 -0.162461785952E+04 -0.11754E+00 -0.29021E-01 2898 0.270E-01 0.182E+00
RMM: 3 -0.162459134580E+04 0.26514E-01 -0.41683E-02 2585 0.116E-01 0.164E+00
RMM: 4 -0.162500146756E+04 -0.41012E+00 -0.44806E-02 2514 0.108E-01 0.319E+00
RMM: 5 -0.162455060844E+04 0.45086E+00 -0.22059E-02 2497 0.842E-02 0.658E-01
RMM: 6 -0.162453577725E+04 0.14831E-01 -0.76810E-03 2507 0.518E-02 0.438E-01
RMM: 7 -0.162453202486E+04 0.37524E-02 -0.37010E-03 2488 0.345E-02 0.328E-01
RMM: 8 -0.162453286247E+04 -0.83761E-03 -0.22325E-03 2520 0.265E-02 0.289E-01
RMM: 9 -0.162453343306E+04 -0.57058E-03 -0.17205E-03 2567 0.211E-02 0.320E-01
RMM: 10 -0.162452962018E+04 0.38129E-02 -0.10312E-03 2535 0.180E-02 0.144E-01
RMM: 11 -0.162452950253E+04 0.11765E-03 -0.49979E-04 2472 0.141E-02 0.107E-01
RMM: 12 -0.162452928580E+04 0.21673E-03 -0.20657E-04 2324 0.939E-03 0.610E-02
RMM: 13 -0.162452922220E+04 0.63601E-04 -0.62049E-05 2047 0.525E-03 0.296E-02
RMM: 14 -0.162452920939E+04 0.12810E-04 -0.21219E-05 1532 0.278E-03 0.190E-02
RMM: 15 -0.162452920759E+04 0.17971E-05 -0.81558E-06 1351 0.174E-03
3373 T= 1347. E= -.14736135E+04 F= -.16245292E+04 E0= -.16245043E+04 EK= 0.49976E+02 SP= 0.10E+03 SK= 0.29E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162513740890E+04 -0.60820E+00 -0.11106E+00 2421 0.758E-01 0.592E-01
RMM: 2 -0.162527038401E+04 -0.13298E+00 -0.30397E-01 2896 0.282E-01 0.189E+00
RMM: 3 -0.162523826664E+04 0.32117E-01 -0.45947E-02 2596 0.121E-01 0.174E+00
RMM: 4 -0.162558703698E+04 -0.34877E+00 -0.40929E-02 2569 0.992E-02 0.285E+00
RMM: 5 -0.162520543461E+04 0.38160E+00 -0.22364E-02 2525 0.815E-02 0.983E-01
RMM: 6 -0.162516987351E+04 0.35561E-01 -0.78398E-03 2484 0.529E-02 0.382E-01
RMM: 7 -0.162517052832E+04 -0.65482E-03 -0.43797E-03 2553 0.350E-02 0.327E-01
RMM: 8 -0.162517145317E+04 -0.92485E-03 -0.21968E-03 2488 0.268E-02 0.288E-01
RMM: 9 -0.162517195754E+04 -0.50437E-03 -0.17528E-03 2581 0.210E-02 0.287E-01
RMM: 10 -0.162516846319E+04 0.34943E-02 -0.13055E-03 2578 0.197E-02 0.166E-01
RMM: 11 -0.162516796601E+04 0.49718E-03 -0.56779E-04 2478 0.151E-02 0.891E-02
RMM: 12 -0.162516779115E+04 0.17486E-03 -0.19243E-04 2320 0.904E-03 0.590E-02
RMM: 13 -0.162516770607E+04 0.85080E-04 -0.54143E-05 1935 0.476E-03 0.293E-02
RMM: 14 -0.162516769603E+04 0.10032E-04 -0.21841E-05 1550 0.285E-03 0.195E-02
RMM: 15 -0.162516769429E+04 0.17436E-05 -0.99732E-06 1376 0.193E-03
3374 T= 1368. E= -.14736246E+04 F= -.16251677E+04 E0= -.16251451E+04 EK= 0.50748E+02 SP= 0.10E+03 SK= 0.18E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162556802041E+04 -0.40032E+00 -0.11547E+00 2420 0.778E-01 0.593E-01
RMM: 2 -0.162561275895E+04 -0.44739E-01 -0.29743E-01 2902 0.287E-01 0.819E-01
RMM: 3 -0.162598138336E+04 -0.36862E+00 -0.54664E-02 2573 0.129E-01 0.382E+00
RMM: 4 -0.162574746506E+04 0.23392E+00 -0.29993E-02 2520 0.977E-02 0.154E+00
RMM: 5 -0.162563213323E+04 0.11533E+00 -0.12093E-02 2483 0.662E-02 0.108E+00
RMM: 6 -0.162560319154E+04 0.28942E-01 -0.75550E-03 2516 0.482E-02 0.451E-01
RMM: 7 -0.162560036192E+04 0.28296E-02 -0.33388E-03 2496 0.341E-02 0.317E-01
RMM: 8 -0.162559985578E+04 0.50614E-03 -0.15126E-03 2457 0.237E-02 0.227E-01
RMM: 9 -0.162560403330E+04 -0.41775E-02 -0.16232E-03 2600 0.205E-02 0.308E-01
RMM: 10 -0.162560055192E+04 0.34814E-02 -0.15649E-03 2643 0.199E-02 0.236E-01
RMM: 11 -0.162559887595E+04 0.16760E-02 -0.77935E-04 2521 0.171E-02 0.129E-01
RMM: 12 -0.162559859692E+04 0.27903E-03 -0.29996E-04 2370 0.114E-02 0.678E-02
RMM: 13 -0.162559853977E+04 0.57144E-04 -0.79477E-05 2222 0.597E-03 0.382E-02
RMM: 14 -0.162559852723E+04 0.12540E-04 -0.27112E-05 1614 0.319E-03 0.274E-02
RMM: 15 -0.162559851811E+04 0.91291E-05 -0.10660E-05 1376 0.207E-03
3375 T= 1387. E= -.14736229E+04 F= -.16255985E+04 E0= -.16255818E+04 EK= 0.51438E+02 SP= 0.10E+03 SK= 0.40E-01
Information: wavefunction orthogonal band 1203 0.8910
Information: wavefunction orthogonal band 1207 0.8651
Information: wavefunction orthogonal band 1208 0.8999
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162588186911E+04 -0.28334E+00 -0.11420E+00 2421 0.784E-01 0.604E-01
RMM: 2 -0.162591099143E+04 -0.29122E-01 -0.27770E-01 2890 0.284E-01 0.417E-01
RMM: 3 -0.162665681814E+04 -0.74583E+00 -0.80111E-02 2525 0.153E-01 0.470E+00
RMM: 4 -0.162607355126E+04 0.58327E+00 -0.37324E-02 2460 0.116E-01 0.274E+00
RMM: 5 -0.162596780002E+04 0.10575E+00 -0.17306E-02 2515 0.784E-02 0.105E+00
RMM: 6 -0.162592367315E+04 0.44127E-01 -0.99569E-03 2538 0.549E-02 0.513E-01
RMM: 7 -0.162591426833E+04 0.94048E-02 -0.48403E-03 2491 0.395E-02 0.389E-01
RMM: 8 -0.162591772935E+04 -0.34610E-02 -0.26136E-03 2526 0.278E-02 0.367E-01
RMM: 9 -0.162591189855E+04 0.58308E-02 -0.13722E-03 2496 0.200E-02 0.205E-01
RMM: 10 -0.162591148544E+04 0.41311E-03 -0.11710E-03 2570 0.190E-02 0.166E-01
RMM: 11 -0.162591151025E+04 -0.24806E-04 -0.90043E-04 2584 0.165E-02 0.155E-01
RMM: 12 -0.162591062716E+04 0.88309E-03 -0.38670E-04 2457 0.121E-02 0.724E-02
RMM: 13 -0.162591054352E+04 0.83638E-04 -0.99706E-05 2250 0.670E-03 0.333E-02
RMM: 14 -0.162591052647E+04 0.17052E-04 -0.33138E-05 1651 0.336E-03 0.257E-02
RMM: 15 -0.162591051985E+04 0.66235E-05 -0.10981E-05 1381 0.208E-03
3376 T= 1405. E= -.14736182E+04 F= -.16259105E+04 E0= -.16258989E+04 EK= 0.52112E+02 SP= 0.10E+03 SK= 0.66E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162623280068E+04 -0.32227E+00 -0.11681E+00 2423 0.789E-01 0.561E-01
RMM: 2 -0.162627750447E+04 -0.44704E-01 -0.30074E-01 2918 0.288E-01 0.874E-01
RMM: 3 -0.162654960953E+04 -0.27211E+00 -0.50787E-02 2556 0.128E-01 0.326E+00
RMM: 4 -0.162653069475E+04 0.18915E-01 -0.39654E-02 2512 0.108E-01 0.303E+00
RMM: 5 -0.162633589393E+04 0.19480E+00 -0.21445E-02 2510 0.843E-02 0.105E+00
RMM: 6 -0.162626758056E+04 0.68313E-01 -0.77911E-03 2487 0.537E-02 0.383E-01
RMM: 7 -0.162626688254E+04 0.69801E-03 -0.42764E-03 2526 0.370E-02 0.348E-01
RMM: 8 -0.162627440029E+04 -0.75177E-02 -0.32843E-03 2567 0.292E-02 0.421E-01
RMM: 9 -0.162626505723E+04 0.93431E-02 -0.19244E-03 2542 0.236E-02 0.224E-01
RMM: 10 -0.162626441854E+04 0.63869E-03 -0.11419E-03 2521 0.197E-02 0.171E-01
RMM: 11 -0.162626415090E+04 0.26764E-03 -0.67915E-04 2499 0.157E-02 0.125E-01
RMM: 12 -0.162626368069E+04 0.47020E-03 -0.28275E-04 2417 0.110E-02 0.657E-02
RMM: 13 -0.162626362310E+04 0.57593E-04 -0.81231E-05 2200 0.601E-03 0.403E-02
RMM: 14 -0.162626360420E+04 0.18899E-04 -0.29699E-05 1621 0.334E-03 0.279E-02
RMM: 15 -0.162626359873E+04 0.54725E-05 -0.11678E-05 1379 0.218E-03
3377 T= 1426. E= -.14736264E+04 F= -.16262636E+04 E0= -.16262526E+04 EK= 0.52901E+02 SP= 0.10E+03 SK= 0.93E-01
Information: wavefunction orthogonal band 1210 0.8854
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162661498281E+04 -0.35138E+00 -0.11258E+00 2420 0.776E-01 0.559E-01
RMM: 2 -0.162665547578E+04 -0.40493E-01 -0.29752E-01 2929 0.283E-01 0.803E-01
RMM: 3 -0.162697502042E+04 -0.31954E+00 -0.50456E-02 2578 0.126E-01 0.361E+00
RMM: 4 -0.162674370991E+04 0.23131E+00 -0.30131E-02 2550 0.944E-02 0.115E+00
RMM: 5 -0.162671415917E+04 0.29551E-01 -0.12427E-02 2500 0.646E-02 0.143E+00
RMM: 6 -0.162664740878E+04 0.66750E-01 -0.63989E-03 2490 0.458E-02 0.384E-01
RMM: 7 -0.162664803023E+04 -0.62145E-03 -0.41736E-03 2544 0.362E-02 0.306E-01
RMM: 8 -0.162665358439E+04 -0.55542E-02 -0.26424E-03 2561 0.264E-02 0.382E-01
RMM: 9 -0.162664750965E+04 0.60747E-02 -0.16519E-03 2550 0.213E-02 0.224E-01
RMM: 10 -0.162664655453E+04 0.95512E-03 -0.13330E-03 2584 0.200E-02 0.197E-01
RMM: 11 -0.162664600066E+04 0.55387E-03 -0.72446E-04 2512 0.161E-02 0.136E-01
RMM: 12 -0.162664553071E+04 0.46994E-03 -0.28602E-04 2354 0.111E-02 0.627E-02
RMM: 13 -0.162664547970E+04 0.51019E-04 -0.82197E-05 2218 0.605E-03 0.340E-02
RMM: 14 -0.162664546557E+04 0.14123E-04 -0.23804E-05 1570 0.309E-03 0.222E-02
RMM: 15 -0.162664546361E+04 0.19642E-05 -0.94550E-06 1360 0.191E-03
3378 T= 1450. E= -.14736450E+04 F= -.16266455E+04 E0= -.16266315E+04 EK= 0.53781E+02 SP= 0.99E+02 SK= 0.11E+00
Information: wavefunction orthogonal band 1207 0.8656
Information: wavefunction orthogonal band 1209 0.8771
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162679575537E+04 -0.15029E+00 -0.10816E+00 2420 0.767E-01 0.584E-01
RMM: 2 -0.162684025116E+04 -0.44496E-01 -0.27490E-01 2908 0.278E-01 0.909E-01
RMM: 3 -0.162710819595E+04 -0.26794E+00 -0.48103E-02 2587 0.123E-01 0.334E+00
RMM: 4 -0.162691135773E+04 0.19684E+00 -0.23213E-02 2495 0.895E-02 0.111E+00
RMM: 5 -0.162685248269E+04 0.58875E-01 -0.95257E-03 2495 0.580E-02 0.107E+00
RMM: 6 -0.162682851470E+04 0.23968E-01 -0.59258E-03 2503 0.434E-02 0.403E-01
RMM: 7 -0.162682467810E+04 0.38366E-02 -0.25405E-03 2458 0.315E-02 0.301E-01
RMM: 8 -0.162682432183E+04 0.35627E-03 -0.12856E-03 2468 0.223E-02 0.226E-01
RMM: 9 -0.162682540754E+04 -0.10857E-02 -0.11861E-03 2566 0.195E-02 0.220E-01
RMM: 10 -0.162682792872E+04 -0.25212E-02 -0.13204E-03 2663 0.173E-02 0.284E-01
RMM: 11 -0.162682392466E+04 0.40041E-02 -0.70640E-04 2545 0.153E-02 0.990E-02
RMM: 12 -0.162682378402E+04 0.14064E-03 -0.23435E-04 2354 0.953E-03 0.630E-02
RMM: 13 -0.162682370513E+04 0.78893E-04 -0.74513E-05 2150 0.551E-03 0.311E-02
RMM: 14 -0.162682368666E+04 0.18463E-04 -0.27147E-05 1601 0.295E-03 0.190E-02
RMM: 15 -0.162682368366E+04 0.30036E-05 -0.83811E-06 1376 0.177E-03
3379 T= 1469. E= -.14736694E+04 F= -.16268237E+04 E0= -.16268076E+04 EK= 0.54504E+02 SP= 0.99E+02 SK= 0.13E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162647499733E+04 0.34869E+00 -0.11559E+00 2420 0.785E-01 0.585E-01
RMM: 2 -0.162652711120E+04 -0.52114E-01 -0.29104E-01 2901 0.288E-01 0.100E+00
RMM: 3 -0.162673320952E+04 -0.20610E+00 -0.48415E-02 2597 0.124E-01 0.298E+00
RMM: 4 -0.162682222147E+04 -0.89012E-01 -0.36958E-02 2484 0.105E-01 0.269E+00
RMM: 5 -0.162651450202E+04 0.30772E+00 -0.15051E-02 2479 0.750E-02 0.540E-01
RMM: 6 -0.162651777240E+04 -0.32704E-02 -0.83775E-03 2559 0.488E-02 0.475E-01
RMM: 7 -0.162650758240E+04 0.10190E-01 -0.34521E-03 2463 0.338E-02 0.353E-01
RMM: 8 -0.162650519395E+04 0.23884E-02 -0.14577E-03 2444 0.241E-02 0.203E-01
RMM: 9 -0.162650575172E+04 -0.55777E-03 -0.10926E-03 2506 0.198E-02 0.212E-01
RMM: 10 -0.162650921262E+04 -0.34609E-02 -0.15181E-03 2709 0.179E-02 0.308E-01
RMM: 11 -0.162650495948E+04 0.42531E-02 -0.93137E-04 2633 0.157E-02 0.125E-01
RMM: 12 -0.162650464072E+04 0.31876E-03 -0.29206E-04 2367 0.107E-02 0.643E-02
RMM: 13 -0.162650457355E+04 0.67170E-04 -0.84729E-05 2190 0.599E-03 0.329E-02
RMM: 14 -0.162650456377E+04 0.97807E-05 -0.27192E-05 1624 0.324E-03
3380 T= 1477. E= -.14736753E+04 F= -.16265046E+04 E0= -.16264899E+04 EK= 0.54781E+02 SP= 0.98E+02 SK= 0.14E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162564503259E+04 0.85954E+00 -0.12676E+00 2420 0.814E-01 0.586E-01
RMM: 2 -0.162570145555E+04 -0.56423E-01 -0.31276E-01 2886 0.303E-01 0.103E+00
RMM: 3 -0.162591728592E+04 -0.21583E+00 -0.54697E-02 2594 0.130E-01 0.301E+00
RMM: 4 -0.162604395212E+04 -0.12667E+00 -0.37382E-02 2502 0.105E-01 0.306E+00
RMM: 5 -0.162569195522E+04 0.35200E+00 -0.20573E-02 2492 0.830E-02 0.760E-01
RMM: 6 -0.162568139255E+04 0.10563E-01 -0.66124E-03 2477 0.539E-02 0.366E-01
RMM: 7 -0.162569126397E+04 -0.98714E-02 -0.45805E-03 2527 0.344E-02 0.504E-01
RMM: 8 -0.162567869820E+04 0.12566E-01 -0.27435E-03 2517 0.289E-02 0.254E-01
RMM: 9 -0.162568093984E+04 -0.22416E-02 -0.18938E-03 2552 0.240E-02 0.292E-01
RMM: 10 -0.162568008543E+04 0.85441E-03 -0.12320E-03 2553 0.181E-02 0.266E-01
RMM: 11 -0.162567789936E+04 0.21861E-02 -0.76062E-04 2516 0.167E-02 0.118E-01
RMM: 12 -0.162567762889E+04 0.27047E-03 -0.29177E-04 2403 0.106E-02 0.714E-02
RMM: 13 -0.162567747434E+04 0.15455E-03 -0.90960E-05 2250 0.610E-03 0.370E-02
RMM: 14 -0.162567745361E+04 0.20736E-04 -0.33228E-05 1646 0.347E-03 0.284E-02
RMM: 15 -0.162567744435E+04 0.92609E-05 -0.12716E-05 1398 0.226E-03
3381 T= 1472. E= -.14736474E+04 F= -.16256774E+04 E0= -.16256665E+04 EK= 0.54605E+02 SP= 0.97E+02 SK= 0.15E+00
Information: wavefunction orthogonal band 1210 0.8905
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162469129912E+04 0.98615E+00 -0.13412E+00 2420 0.829E-01 0.565E-01
RMM: 2 -0.162472862934E+04 -0.37330E-01 -0.34558E-01 2893 0.311E-01 0.561E-01
RMM: 3 -0.162516644004E+04 -0.43781E+00 -0.68398E-02 2550 0.147E-01 0.419E+00
RMM: 4 -0.162493452765E+04 0.23191E+00 -0.39416E-02 2533 0.108E-01 0.183E+00
RMM: 5 -0.162486125697E+04 0.73271E-01 -0.20387E-02 2509 0.802E-02 0.203E+00
RMM: 6 -0.162473025191E+04 0.13101E+00 -0.11408E-02 2503 0.607E-02 0.415E-01
RMM: 7 -0.162473084619E+04 -0.59427E-03 -0.50797E-03 2493 0.436E-02 0.420E-01
RMM: 8 -0.162473857235E+04 -0.77262E-02 -0.38802E-03 2562 0.318E-02 0.496E-01
RMM: 9 -0.162472832258E+04 0.10250E-01 -0.19890E-03 2517 0.248E-02 0.236E-01
RMM: 10 -0.162472824779E+04 0.74795E-04 -0.15222E-03 2558 0.227E-02 0.214E-01
RMM: 11 -0.162472782083E+04 0.42696E-03 -0.82404E-04 2496 0.178E-02 0.119E-01
RMM: 12 -0.162472751131E+04 0.30953E-03 -0.32621E-04 2445 0.113E-02 0.745E-02
RMM: 13 -0.162472731923E+04 0.19207E-03 -0.94209E-05 2258 0.627E-03 0.351E-02
RMM: 14 -0.162472730433E+04 0.14902E-04 -0.32012E-05 1653 0.339E-03 0.265E-02
RMM: 15 -0.162472729938E+04 0.49553E-05 -0.12351E-05 1383 0.219E-03
3382 T= 1465. E= -.14736139E+04 F= -.16247273E+04 E0= -.16247193E+04 EK= 0.54334E+02 SP= 0.97E+02 SK= 0.17E+00
Information: wavefunction orthogonal band 1209 0.8731
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162411431123E+04 0.61299E+00 -0.13107E+00 2421 0.812E-01 0.566E-01
RMM: 2 -0.162419250874E+04 -0.78198E-01 -0.36303E-01 2921 0.306E-01 0.129E+00
RMM: 3 -0.162427156582E+04 -0.79057E-01 -0.50965E-02 2642 0.126E-01 0.223E+00
RMM: 4 -0.162426727530E+04 0.42905E-02 -0.27158E-02 2533 0.923E-02 0.132E+00
RMM: 5 -0.162421015974E+04 0.57116E-01 -0.11902E-02 2490 0.611E-02 0.150E+00
RMM: 6 -0.162415656398E+04 0.53596E-01 -0.77426E-03 2513 0.496E-02 0.400E-01
RMM: 7 -0.162415731074E+04 -0.74677E-03 -0.36414E-03 2484 0.361E-02 0.400E-01
RMM: 8 -0.162415796211E+04 -0.65137E-03 -0.28986E-03 2539 0.302E-02 0.395E-01
RMM: 9 -0.162415763605E+04 0.32606E-03 -0.25864E-03 2611 0.254E-02 0.321E-01
RMM: 10 -0.162415306687E+04 0.45692E-02 -0.16456E-03 2571 0.221E-02 0.180E-01
RMM: 11 -0.162415235229E+04 0.71458E-03 -0.52544E-04 2442 0.150E-02 0.895E-02
RMM: 12 -0.162415223374E+04 0.11855E-03 -0.17540E-04 2309 0.856E-03 0.626E-02
RMM: 13 -0.162415214662E+04 0.87123E-04 -0.53934E-05 1959 0.486E-03 0.300E-02
RMM: 14 -0.162415214212E+04 0.44944E-05 -0.20813E-05 1542 0.277E-03
3383 T= 1468. E= -.14736029E+04 F= -.16241521E+04 E0= -.16241438E+04 EK= 0.54447E+02 SP= 0.96E+02 SK= 0.18E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162413719577E+04 0.14951E-01 -0.12784E+00 2421 0.800E-01 0.580E-01
RMM: 2 -0.162418225773E+04 -0.45062E-01 -0.36567E-01 2940 0.300E-01 0.499E-01
RMM: 3 -0.162461972532E+04 -0.43747E+00 -0.67737E-02 2580 0.139E-01 0.334E+00
RMM: 4 -0.162444943098E+04 0.17029E+00 -0.39779E-02 2471 0.113E-01 0.317E+00
RMM: 5 -0.162429200254E+04 0.15743E+00 -0.20524E-02 2492 0.836E-02 0.180E+00
RMM: 6 -0.162417718284E+04 0.11482E+00 -0.11101E-02 2506 0.616E-02 0.343E-01
RMM: 7 -0.162417801902E+04 -0.83618E-03 -0.46580E-03 2520 0.403E-02 0.334E-01
RMM: 8 -0.162418400229E+04 -0.59833E-02 -0.32220E-03 2546 0.290E-02 0.406E-01
RMM: 9 -0.162417674410E+04 0.72582E-02 -0.16596E-03 2507 0.222E-02 0.244E-01
RMM: 10 -0.162417610758E+04 0.63652E-03 -0.15231E-03 2590 0.214E-02 0.211E-01
RMM: 11 -0.162417515520E+04 0.95237E-03 -0.67361E-04 2482 0.166E-02 0.994E-02
RMM: 12 -0.162417505124E+04 0.10397E-03 -0.24649E-04 2332 0.102E-02 0.725E-02
RMM: 13 -0.162417492504E+04 0.12620E-03 -0.77803E-05 2165 0.577E-03 0.350E-02
RMM: 14 -0.162417491064E+04 0.14393E-04 -0.27907E-05 1610 0.327E-03 0.176E-02
RMM: 15 -0.162417491148E+04 -0.83851E-06 -0.11213E-05 1379 0.204E-03
3384 T= 1487. E= -.14736248E+04 F= -.16241749E+04 E0= -.16241641E+04 EK= 0.55159E+02 SP= 0.95E+02 SK= 0.19E+00
Information: wavefunction orthogonal band 1205 0.8721
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162455581729E+04 -0.38091E+00 -0.13293E+00 2421 0.813E-01 0.581E-01
RMM: 2 -0.162462196544E+04 -0.66148E-01 -0.38234E-01 2955 0.306E-01 0.933E-01
RMM: 3 -0.162483309354E+04 -0.21113E+00 -0.55934E-02 2568 0.134E-01 0.289E+00
RMM: 4 -0.162516527953E+04 -0.33219E+00 -0.46609E-02 2551 0.110E-01 0.400E+00
RMM: 5 -0.162462055944E+04 0.54472E+00 -0.26694E-02 2513 0.926E-02 0.112E+00
RMM: 6 -0.162460601392E+04 0.14546E-01 -0.11512E-02 2505 0.646E-02 0.585E-01
RMM: 7 -0.162459809430E+04 0.79196E-02 -0.39133E-03 2468 0.367E-02 0.369E-01
RMM: 8 -0.162459665342E+04 0.14409E-02 -0.21059E-03 2501 0.268E-02 0.258E-01
RMM: 9 -0.162460188596E+04 -0.52325E-02 -0.20002E-03 2597 0.221E-02 0.341E-01
RMM: 10 -0.162459576823E+04 0.61177E-02 -0.16229E-03 2605 0.213E-02 0.191E-01
RMM: 11 -0.162459526839E+04 0.49984E-03 -0.81823E-04 2511 0.175E-02 0.139E-01
RMM: 12 -0.162459487197E+04 0.39642E-03 -0.31076E-04 2403 0.114E-02 0.727E-02
RMM: 13 -0.162459475689E+04 0.11508E-03 -0.86086E-05 2252 0.643E-03 0.284E-02
RMM: 14 -0.162459475075E+04 0.61373E-05 -0.24879E-05 1593 0.313E-03
3385 T= 1517. E= -.14736569E+04 F= -.16245948E+04 E0= -.16245811E+04 EK= 0.56282E+02 SP= 0.94E+02 SK= 0.19E+00
Information: wavefunction orthogonal band 1209 0.8934
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162498892926E+04 -0.39417E+00 -0.14113E+00 2421 0.840E-01 0.673E-01
RMM: 2 -0.162547306027E+04 -0.48413E+00 -0.41218E-01 2911 0.322E-01 0.407E+00
RMM: 3 -0.162505958946E+04 0.41347E+00 -0.70017E-02 2555 0.151E-01 0.128E+00
RMM: 4 -0.162545390885E+04 -0.39432E+00 -0.59480E-02 2605 0.115E-01 0.256E+00
RMM: 5 -0.162514118256E+04 0.31273E+00 -0.33422E-02 2540 0.930E-02 0.183E+00
RMM: 6 -0.162503573219E+04 0.10545E+00 -0.16439E-02 2513 0.712E-02 0.593E-01
RMM: 7 -0.162503212026E+04 0.36119E-02 -0.69927E-03 2558 0.454E-02 0.368E-01
RMM: 8 -0.162503865458E+04 -0.65343E-02 -0.33698E-03 2482 0.334E-02 0.445E-01
RMM: 9 -0.162503358225E+04 0.50723E-02 -0.25689E-03 2547 0.267E-02 0.312E-01
RMM: 10 -0.162502969406E+04 0.38882E-02 -0.14089E-03 2510 0.225E-02 0.171E-01
RMM: 11 -0.162502953276E+04 0.16130E-03 -0.61981E-04 2451 0.162E-02 0.136E-01
RMM: 12 -0.162502912079E+04 0.41197E-03 -0.25917E-04 2356 0.106E-02 0.664E-02
RMM: 13 -0.162502905065E+04 0.70142E-04 -0.78045E-05 2183 0.585E-03 0.294E-02
RMM: 14 -0.162502904442E+04 0.62253E-05 -0.31716E-05 1636 0.326E-03
3386 T= 1548. E= -.14736769E+04 F= -.16250290E+04 E0= -.16250133E+04 EK= 0.57430E+02 SP= 0.94E+02 SK= 0.18E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162516999812E+04 -0.14095E+00 -0.15218E+00 2420 0.864E-01 0.663E-01
RMM: 2 -0.162562543653E+04 -0.45544E+00 -0.44492E-01 2906 0.336E-01 0.400E+00
RMM: 3 -0.162524199725E+04 0.38344E+00 -0.72442E-02 2560 0.153E-01 0.127E+00
RMM: 4 -0.162546319543E+04 -0.22120E+00 -0.42024E-02 2534 0.114E-01 0.266E+00
RMM: 5 -0.162526670430E+04 0.19649E+00 -0.19299E-02 2488 0.778E-02 0.110E+00
RMM: 6 -0.162522726247E+04 0.39442E-01 -0.96158E-03 2484 0.583E-02 0.557E-01
RMM: 7 -0.162522035496E+04 0.69075E-02 -0.47265E-03 2519 0.377E-02 0.423E-01
RMM: 8 -0.162522298582E+04 -0.26309E-02 -0.38422E-03 2569 0.325E-02 0.493E-01
RMM: 9 -0.162521734472E+04 0.56411E-02 -0.26723E-03 2570 0.273E-02 0.293E-01
RMM: 10 -0.162521475332E+04 0.25914E-02 -0.13620E-03 2493 0.227E-02 0.192E-01
RMM: 11 -0.162521459040E+04 0.16292E-03 -0.63850E-04 2457 0.159E-02 0.148E-01
RMM: 12 -0.162521403030E+04 0.56010E-03 -0.21963E-04 2324 0.987E-03 0.521E-02
RMM: 13 -0.162521398562E+04 0.44675E-04 -0.71779E-05 2145 0.528E-03 0.337E-02
RMM: 14 -0.162521397208E+04 0.13539E-04 -0.26150E-05 1606 0.304E-03 0.218E-02
RMM: 15 -0.162521396628E+04 0.58086E-05 -0.12880E-05 1399 0.213E-03
3387 T= 1572. E= -.14736757E+04 F= -.16252140E+04 E0= -.16251967E+04 EK= 0.58317E+02 SP= 0.93E+02 SK= 0.15E+00
Information: wavefunction orthogonal band 1203 0.8885
Information: wavefunction orthogonal band 1206 0.8671
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162508851911E+04 0.12545E+00 -0.16088E+00 2421 0.885E-01 0.649E-01
RMM: 2 -0.162522343194E+04 -0.13491E+00 -0.46470E-01 2939 0.342E-01 0.181E+00
RMM: 3 -0.162524530590E+04 -0.21874E-01 -0.62385E-02 2636 0.141E-01 0.220E+00
RMM: 4 -0.162527223142E+04 -0.26926E-01 -0.40965E-02 2557 0.107E-01 0.145E+00
RMM: 5 -0.162521748479E+04 0.54747E-01 -0.17361E-02 2493 0.756E-02 0.147E+00
RMM: 6 -0.162514601400E+04 0.71471E-01 -0.75224E-03 2511 0.475E-02 0.585E-01
RMM: 7 -0.162513876786E+04 0.72461E-02 -0.47981E-03 2524 0.395E-02 0.347E-01
RMM: 8 -0.162513757109E+04 0.11968E-02 -0.19623E-03 2447 0.281E-02 0.257E-01
RMM: 9 -0.162514118270E+04 -0.36116E-02 -0.22112E-03 2603 0.253E-02 0.334E-01
RMM: 10 -0.162514075043E+04 0.43227E-03 -0.19963E-03 2654 0.216E-02 0.363E-01
RMM: 11 -0.162513678723E+04 0.39632E-02 -0.10945E-03 2551 0.194E-02 0.138E-01
RMM: 12 -0.162513632220E+04 0.46503E-03 -0.33992E-04 2383 0.122E-02 0.548E-02
RMM: 13 -0.162513629513E+04 0.27066E-04 -0.90198E-05 2230 0.606E-03 0.395E-02
RMM: 14 -0.162513627781E+04 0.17321E-04 -0.37874E-05 1701 0.342E-03 0.268E-02
RMM: 15 -0.162513627124E+04 0.65718E-05 -0.13679E-05 1410 0.229E-03
3388 T= 1588. E= -.14736627E+04 F= -.16251363E+04 E0= -.16251182E+04 EK= 0.58893E+02 SP= 0.92E+02 SK= 0.12E+00
Information: wavefunction orthogonal band 1209 0.8957
Information: wavefunction orthogonal band 1210 0.8970
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162488817639E+04 0.24810E+00 -0.15883E+00 2421 0.889E-01 0.629E-01
RMM: 2 -0.162493437986E+04 -0.46203E-01 -0.43899E-01 2942 0.337E-01 0.446E-01
RMM: 3 -0.162595264827E+04 -0.10183E+01 -0.97749E-02 2584 0.166E-01 0.576E+00
RMM: 4 -0.162510486413E+04 0.84778E+00 -0.44749E-02 2468 0.126E-01 0.257E+00
RMM: 5 -0.162506279262E+04 0.42072E-01 -0.25053E-02 2523 0.908E-02 0.163E+00
RMM: 6 -0.162494268014E+04 0.12011E+00 -0.12592E-02 2534 0.616E-02 0.481E-01
RMM: 7 -0.162494283363E+04 -0.15350E-03 -0.63602E-03 2503 0.466E-02 0.443E-01
RMM: 8 -0.162494313207E+04 -0.29843E-03 -0.41138E-03 2559 0.319E-02 0.529E-01
RMM: 9 -0.162493550707E+04 0.76250E-02 -0.21140E-03 2502 0.273E-02 0.238E-01
RMM: 10 -0.162493551973E+04 -0.12662E-04 -0.17235E-03 2563 0.226E-02 0.214E-01
RMM: 11 -0.162493431059E+04 0.12091E-02 -0.81514E-04 2480 0.183E-02 0.119E-01
RMM: 12 -0.162493420030E+04 0.11030E-03 -0.31384E-04 2402 0.117E-02 0.816E-02
RMM: 13 -0.162493406378E+04 0.13651E-03 -0.10332E-04 2267 0.655E-03 0.454E-02
RMM: 14 -0.162493403848E+04 0.25301E-04 -0.39347E-05 1709 0.378E-03 0.217E-02
RMM: 15 -0.162493403965E+04 -0.11696E-05 -0.16809E-05 1448 0.244E-03
3389 T= 1597. E= -.14736618E+04 F= -.16249340E+04 E0= -.16249162E+04 EK= 0.59253E+02 SP= 0.92E+02 SK= 0.85E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162464151910E+04 0.29252E+00 -0.15982E+00 2420 0.890E-01 0.639E-01
RMM: 2 -0.162470200207E+04 -0.60483E-01 -0.44822E-01 2940 0.338E-01 0.827E-01
RMM: 3 -0.162517684693E+04 -0.47484E+00 -0.75377E-02 2607 0.151E-01 0.448E+00
RMM: 4 -0.162487558523E+04 0.30126E+00 -0.41028E-02 2530 0.113E-01 0.172E+00
RMM: 5 -0.162478476762E+04 0.90818E-01 -0.19862E-02 2499 0.791E-02 0.186E+00
RMM: 6 -0.162469710087E+04 0.87667E-01 -0.13356E-02 2524 0.646E-02 0.652E-01
RMM: 7 -0.162469166081E+04 0.54401E-02 -0.56846E-03 2491 0.450E-02 0.352E-01
RMM: 8 -0.162470347841E+04 -0.11818E-01 -0.38619E-03 2557 0.325E-02 0.505E-01
RMM: 9 -0.162469118082E+04 0.12298E-01 -0.23799E-03 2544 0.257E-02 0.251E-01
RMM: 10 -0.162469001812E+04 0.11627E-02 -0.14507E-03 2518 0.230E-02 0.230E-01
RMM: 11 -0.162468958775E+04 0.43037E-03 -0.92035E-04 2506 0.186E-02 0.162E-01
RMM: 12 -0.162468905199E+04 0.53576E-03 -0.35687E-04 2423 0.126E-02 0.675E-02
RMM: 13 -0.162468896811E+04 0.83885E-04 -0.10243E-04 2277 0.663E-03 0.327E-02
RMM: 14 -0.162468895695E+04 0.11160E-04 -0.43084E-05 1760 0.365E-03 0.283E-02
RMM: 15 -0.162468894411E+04 0.12842E-04 -0.14754E-05 1414 0.234E-03 0.167E-02
RMM: 16 -0.162468894046E+04 0.36486E-05 -0.73044E-06 1368 0.167E-03
3390 T= 1603. E= -.14736690E+04 F= -.16246889E+04 E0= -.16246730E+04 EK= 0.59469E+02 SP= 0.91E+02 SK= 0.56E-01
Information: wavefunction orthogonal band 1204 0.8998
Information: wavefunction orthogonal band 1208 0.8989
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162428235748E+04 0.40659E+00 -0.15645E+00 2420 0.885E-01 0.641E-01
RMM: 2 -0.162435000946E+04 -0.67652E-01 -0.44507E-01 2940 0.335E-01 0.954E-01
RMM: 3 -0.162468076722E+04 -0.33076E+00 -0.71127E-02 2576 0.149E-01 0.359E+00
RMM: 4 -0.162496114999E+04 -0.28038E+00 -0.59514E-02 2599 0.121E-01 0.359E+00
RMM: 5 -0.162440579154E+04 0.55536E+00 -0.30225E-02 2512 0.973E-02 0.175E+00
RMM: 6 -0.162433572843E+04 0.70063E-01 -0.16333E-02 2532 0.717E-02 0.474E-01
RMM: 7 -0.162433340362E+04 0.23248E-02 -0.64665E-03 2532 0.457E-02 0.411E-01
RMM: 8 -0.162433873115E+04 -0.53275E-02 -0.34591E-03 2502 0.325E-02 0.431E-01
RMM: 9 -0.162433088552E+04 0.78456E-02 -0.18289E-03 2502 0.234E-02 0.223E-01
RMM: 10 -0.162433013065E+04 0.75487E-03 -0.13061E-03 2535 0.207E-02 0.192E-01
RMM: 11 -0.162432996547E+04 0.16518E-03 -0.83847E-04 2528 0.171E-02 0.159E-01
RMM: 12 -0.162432928399E+04 0.68148E-03 -0.37787E-04 2446 0.125E-02 0.684E-02
RMM: 13 -0.162432922888E+04 0.55103E-04 -0.11043E-04 2271 0.706E-03 0.505E-02
RMM: 14 -0.162432920307E+04 0.25813E-04 -0.40118E-05 1724 0.397E-03 0.266E-02
RMM: 15 -0.162432919747E+04 0.56040E-05 -0.18552E-05 1460 0.258E-03
3391 T= 1603. E= -.14736741E+04 F= -.16243292E+04 E0= -.16243172E+04 EK= 0.59473E+02 SP= 0.91E+02 SK= 0.32E-01
Information: wavefunction orthogonal band 1205 0.8958
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162369533484E+04 0.63387E+00 -0.15674E+00 2421 0.893E-01 0.668E-01
RMM: 2 -0.162374719561E+04 -0.51861E-01 -0.42767E-01 2933 0.335E-01 0.554E-01
RMM: 3 -0.162457640728E+04 -0.82921E+00 -0.91342E-02 2578 0.160E-01 0.507E+00
RMM: 4 -0.162403057503E+04 0.54583E+00 -0.56335E-02 2475 0.135E-01 0.284E+00
RMM: 5 -0.162390111718E+04 0.12946E+00 -0.30409E-02 2520 0.988E-02 0.231E+00
RMM: 6 -0.162374725640E+04 0.15386E+00 -0.17424E-02 2520 0.744E-02 0.564E-01
RMM: 7 -0.162374555688E+04 0.16995E-02 -0.69229E-03 2504 0.499E-02 0.449E-01
RMM: 8 -0.162375267354E+04 -0.71167E-02 -0.43572E-03 2558 0.340E-02 0.507E-01
RMM: 9 -0.162374225549E+04 0.10418E-01 -0.23134E-03 2527 0.256E-02 0.250E-01
RMM: 10 -0.162374090486E+04 0.13506E-02 -0.13773E-03 2508 0.224E-02 0.216E-01
RMM: 11 -0.162374082168E+04 0.83179E-04 -0.88804E-04 2504 0.187E-02 0.166E-01
RMM: 12 -0.162374037174E+04 0.44993E-03 -0.40937E-04 2451 0.133E-02 0.873E-02
RMM: 13 -0.162374024957E+04 0.12217E-03 -0.13540E-04 2283 0.792E-03 0.415E-02
RMM: 14 -0.162374024899E+04 0.58001E-06 -0.45886E-05 1804 0.424E-03
3392 T= 1594. E= -.14736742E+04 F= -.16237402E+04 E0= -.16237345E+04 EK= 0.59151E+02 SP= 0.91E+02 SK= 0.16E-01
Information: wavefunction orthogonal band 1207 0.8875
Information: wavefunction orthogonal band 1210 0.8958
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162294176900E+04 0.79848E+00 -0.15710E+00 2420 0.915E-01 0.681E-01
RMM: 2 -0.162300617341E+04 -0.64404E-01 -0.38787E-01 2910 0.337E-01 0.116E+00
RMM: 3 -0.162334032484E+04 -0.33415E+00 -0.67419E-02 2592 0.146E-01 0.377E+00
RMM: 4 -0.162303430459E+04 0.30602E+00 -0.28577E-02 2475 0.104E-01 0.124E+00
RMM: 5 -0.162307349745E+04 -0.39193E-01 -0.16051E-02 2522 0.702E-02 0.161E+00
RMM: 6 -0.162298751293E+04 0.85985E-01 -0.69244E-03 2471 0.514E-02 0.417E-01
RMM: 7 -0.162300073124E+04 -0.13218E-01 -0.62326E-03 2575 0.391E-02 0.625E-01
RMM: 8 -0.162298352316E+04 0.17208E-01 -0.36497E-03 2551 0.331E-02 0.279E-01
RMM: 9 -0.162298583022E+04 -0.23071E-02 -0.23544E-03 2541 0.274E-02 0.343E-01
RMM: 10 -0.162298614548E+04 -0.31526E-03 -0.19544E-03 2598 0.226E-02 0.325E-01
RMM: 11 -0.162298255127E+04 0.35942E-02 -0.11829E-03 2545 0.202E-02 0.209E-01
RMM: 12 -0.162298199193E+04 0.55934E-03 -0.42432E-04 2396 0.135E-02 0.846E-02
RMM: 13 -0.162298188808E+04 0.10385E-03 -0.13104E-04 2278 0.742E-03 0.459E-02
RMM: 14 -0.162298187059E+04 0.17487E-04 -0.40674E-05 1747 0.413E-03 0.250E-02
RMM: 15 -0.162298186781E+04 0.27803E-05 -0.19218E-05 1513 0.247E-03
3393 T= 1580. E= -.14736450E+04 F= -.16229819E+04 E0= -.16229840E+04 EK= 0.58596E+02 SP= 0.91E+02 SK= 0.60E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162240128129E+04 0.58059E+00 -0.16334E+00 2420 0.940E-01 0.668E-01
RMM: 2 -0.162246771946E+04 -0.66438E-01 -0.39058E-01 2885 0.343E-01 0.115E+00
RMM: 3 -0.162279807668E+04 -0.33036E+00 -0.74684E-02 2575 0.154E-01 0.365E+00
RMM: 4 -0.162286574210E+04 -0.67665E-01 -0.59426E-02 2620 0.119E-01 0.271E+00
RMM: 5 -0.162259375203E+04 0.27199E+00 -0.31707E-02 2520 0.952E-02 0.218E+00
RMM: 6 -0.162245528725E+04 0.13846E+00 -0.19956E-02 2547 0.770E-02 0.640E-01
RMM: 7 -0.162244498323E+04 0.10304E-01 -0.74338E-03 2497 0.505E-02 0.478E-01
RMM: 8 -0.162245724942E+04 -0.12266E-01 -0.56789E-03 2571 0.377E-02 0.616E-01
RMM: 9 -0.162244289369E+04 0.14356E-01 -0.32952E-03 2553 0.313E-02 0.283E-01
RMM: 10 -0.162244279905E+04 0.94639E-04 -0.18057E-03 2504 0.260E-02 0.308E-01
RMM: 11 -0.162244176462E+04 0.10344E-02 -0.12009E-03 2519 0.216E-02 0.170E-01
RMM: 12 -0.162244140182E+04 0.36280E-03 -0.50605E-04 2439 0.150E-02 0.841E-02
RMM: 13 -0.162244131961E+04 0.82216E-04 -0.14853E-04 2332 0.826E-03 0.500E-02
RMM: 14 -0.162244128835E+04 0.31258E-04 -0.68597E-05 2107 0.462E-03 0.322E-02
RMM: 15 -0.162244126931E+04 0.19046E-04 -0.27472E-05 1619 0.308E-03 0.240E-02
RMM: 16 -0.162244125591E+04 0.13397E-04 -0.12557E-05 1375 0.226E-03 0.111E-02
RMM: 17 -0.162244125487E+04 0.10345E-05 -0.57915E-06 1374 0.156E-03
3394 T= 1569. E= -.14736083E+04 F= -.16224413E+04 E0= -.16224509E+04 EK= 0.58189E+02 SP= 0.91E+02 SK= 0.13E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162251183733E+04 -0.70581E-01 -0.16351E+00 2420 0.940E-01 0.684E-01
RMM: 2 -0.162256867119E+04 -0.56834E-01 -0.41192E-01 2921 0.342E-01 0.711E-01
RMM: 3 -0.162316410575E+04 -0.59543E+00 -0.86626E-02 2596 0.158E-01 0.448E+00
RMM: 4 -0.162306771509E+04 0.96391E-01 -0.54599E-02 2483 0.132E-01 0.374E+00
RMM: 5 -0.162261274748E+04 0.45497E+00 -0.27697E-02 2496 0.972E-02 0.157E+00
RMM: 6 -0.162256014107E+04 0.52606E-01 -0.14874E-02 2510 0.714E-02 0.481E-01
RMM: 7 -0.162256127871E+04 -0.11376E-02 -0.62496E-03 2506 0.450E-02 0.508E-01
RMM: 8 -0.162255488668E+04 0.63920E-02 -0.26336E-03 2453 0.316E-02 0.239E-01
RMM: 9 -0.162256062692E+04 -0.57402E-02 -0.25812E-03 2581 0.273E-02 0.372E-01
RMM: 10 -0.162255863612E+04 0.19908E-02 -0.21202E-03 2622 0.226E-02 0.303E-01
RMM: 11 -0.162255476545E+04 0.38707E-02 -0.11901E-03 2535 0.208E-02 0.153E-01
RMM: 12 -0.162255429495E+04 0.47050E-03 -0.44041E-04 2428 0.133E-02 0.777E-02
RMM: 13 -0.162255418234E+04 0.11261E-03 -0.12445E-04 2296 0.729E-03 0.394E-02
RMM: 14 -0.162255416352E+04 0.18823E-04 -0.51870E-05 1863 0.401E-03 0.268E-02
RMM: 15 -0.162255415921E+04 0.43064E-05 -0.25204E-05 1581 0.271E-03
3395 T= 1573. E= -.14736003E+04 F= -.16225542E+04 E0= -.16225681E+04 EK= 0.58340E+02 SP= 0.91E+02 SK= 0.69E-05
Information: wavefunction orthogonal band 1208 0.8900
Information: wavefunction orthogonal band 1209 0.8846
Information: wavefunction orthogonal band 1210 0.8917
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162333811740E+04 -0.78395E+00 -0.15168E+00 2420 0.910E-01 0.690E-01
RMM: 2 -0.162340495283E+04 -0.66835E-01 -0.39204E-01 2904 0.330E-01 0.111E+00
RMM: 3 -0.162376627728E+04 -0.36132E+00 -0.72542E-02 2565 0.150E-01 0.370E+00
RMM: 4 -0.162401872400E+04 -0.25245E+00 -0.64804E-02 2591 0.126E-01 0.361E+00
RMM: 5 -0.162346863762E+04 0.55009E+00 -0.32787E-02 2525 0.994E-02 0.181E+00
RMM: 6 -0.162338872330E+04 0.79914E-01 -0.19777E-02 2545 0.774E-02 0.503E-01
RMM: 7 -0.162338640445E+04 0.23189E-02 -0.74007E-03 2487 0.496E-02 0.565E-01
RMM: 8 -0.162338710993E+04 -0.70549E-03 -0.44257E-03 2532 0.356E-02 0.434E-01
RMM: 9 -0.162338145604E+04 0.56539E-02 -0.28101E-03 2563 0.267E-02 0.275E-01
RMM: 10 -0.162337908756E+04 0.23685E-02 -0.14989E-03 2499 0.226E-02 0.215E-01
RMM: 11 -0.162337856558E+04 0.52198E-03 -0.83426E-04 2470 0.188E-02 0.143E-01
RMM: 12 -0.162337841616E+04 0.14942E-03 -0.38837E-04 2433 0.132E-02 0.115E-01
RMM: 13 -0.162337824870E+04 0.16746E-03 -0.13701E-04 2301 0.803E-03 0.422E-02
RMM: 14 -0.162337822468E+04 0.24018E-04 -0.50060E-05 1888 0.429E-03 0.253E-02
RMM: 15 -0.162337821850E+04 0.61806E-05 -0.20466E-05 1502 0.267E-03
3396 T= 1593. E= -.14736425E+04 F= -.16233782E+04 E0= -.16233927E+04 EK= 0.59082E+02 SP= 0.91E+02 SK= 0.23E-02
Information: wavefunction orthogonal band 1207 0.8992
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162437603895E+04 -0.99781E+00 -0.15106E+00 2420 0.916E-01 0.709E-01
RMM: 2 -0.162443330052E+04 -0.57262E-01 -0.36464E-01 2882 0.328E-01 0.917E-01
RMM: 3 -0.162502187729E+04 -0.58858E+00 -0.86735E-02 2561 0.160E-01 0.461E+00
RMM: 4 -0.162507905436E+04 -0.57177E-01 -0.64845E-02 2557 0.131E-01 0.396E+00
RMM: 5 -0.162450275568E+04 0.57630E+00 -0.33691E-02 2509 0.103E-01 0.158E+00
RMM: 6 -0.162443391453E+04 0.68841E-01 -0.18879E-02 2530 0.759E-02 0.719E-01
RMM: 7 -0.162441734987E+04 0.16565E-01 -0.80079E-03 2496 0.512E-02 0.375E-01
RMM: 8 -0.162443403907E+04 -0.16689E-01 -0.67410E-03 2586 0.399E-02 0.733E-01
RMM: 9 -0.162441440158E+04 0.19637E-01 -0.28535E-03 2497 0.304E-02 0.252E-01
RMM: 10 -0.162441495196E+04 -0.55038E-03 -0.18134E-03 2536 0.248E-02 0.256E-01
RMM: 11 -0.162441464144E+04 0.31052E-03 -0.12030E-03 2528 0.204E-02 0.167E-01
RMM: 12 -0.162441388497E+04 0.75648E-03 -0.61956E-04 2502 0.149E-02 0.112E-01
RMM: 13 -0.162441363850E+04 0.24647E-03 -0.18456E-04 2310 0.892E-03 0.686E-02
RMM: 14 -0.162441354286E+04 0.95631E-04 -0.68988E-05 2120 0.526E-03 0.352E-02
RMM: 15 -0.162441353102E+04 0.11842E-04 -0.27358E-05 1612 0.328E-03 0.197E-02
RMM: 16 -0.162441352862E+04 0.24019E-05 -0.13197E-05 1382 0.227E-03
3397 T= 1616. E= -.14736798E+04 F= -.16244135E+04 E0= -.16244267E+04 EK= 0.59949E+02 SP= 0.91E+02 SK= 0.11E-01
Information: wavefunction orthogonal band 1199 0.8978
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162506582209E+04 -0.65229E+00 -0.15972E+00 2420 0.949E-01 0.762E-01
RMM: 2 -0.162515905479E+04 -0.93233E-01 -0.35741E-01 2859 0.336E-01 0.154E+00
RMM: 3 -0.162539986141E+04 -0.24081E+00 -0.68190E-02 2597 0.146E-01 0.339E+00
RMM: 4 -0.162515201982E+04 0.24784E+00 -0.30906E-02 2480 0.105E-01 0.102E+00
RMM: 5 -0.162515898678E+04 -0.69670E-02 -0.13392E-02 2512 0.667E-02 0.113E+00
RMM: 6 -0.162512133338E+04 0.37653E-01 -0.74137E-03 2503 0.455E-02 0.810E-01
RMM: 7 -0.162510604518E+04 0.15288E-01 -0.48255E-03 2518 0.400E-02 0.420E-01
RMM: 8 -0.162511340151E+04 -0.73563E-02 -0.41912E-03 2599 0.339E-02 0.494E-01
RMM: 9 -0.162510600977E+04 0.73917E-02 -0.29609E-03 2600 0.272E-02 0.381E-01
RMM: 10 -0.162510346218E+04 0.25476E-02 -0.19929E-03 2551 0.266E-02 0.266E-01
RMM: 11 -0.162510287195E+04 0.59023E-03 -0.11887E-03 2527 0.208E-02 0.192E-01
RMM: 12 -0.162510207254E+04 0.79941E-03 -0.46603E-04 2460 0.139E-02 0.798E-02
RMM: 13 -0.162510195051E+04 0.12204E-03 -0.12798E-04 2295 0.757E-03 0.364E-02
RMM: 14 -0.162510194243E+04 0.80797E-05 -0.39161E-05 1749 0.395E-03
3398 T= 1627. E= -.14736996E+04 F= -.16251019E+04 E0= -.16251125E+04 EK= 0.60370E+02 SP= 0.91E+02 SK= 0.30E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162513484975E+04 -0.32899E-01 -0.16298E+00 2420 0.952E-01 0.785E-01
RMM: 2 -0.162520513297E+04 -0.70283E-01 -0.36896E-01 2867 0.341E-01 0.111E+00
RMM: 3 -0.162574710211E+04 -0.54197E+00 -0.81424E-02 2570 0.157E-01 0.447E+00
RMM: 4 -0.162598851177E+04 -0.24141E+00 -0.74449E-02 2507 0.146E-01 0.499E+00
RMM: 5 -0.162521573868E+04 0.77277E+00 -0.38508E-02 2513 0.113E-01 0.935E-01
RMM: 6 -0.162519630088E+04 0.19438E-01 -0.15094E-02 2500 0.729E-02 0.685E-01
RMM: 7 -0.162517745754E+04 0.18843E-01 -0.75640E-03 2509 0.480E-02 0.459E-01
RMM: 8 -0.162517558944E+04 0.18681E-02 -0.31584E-03 2448 0.353E-02 0.365E-01
RMM: 9 -0.162517620032E+04 -0.61087E-03 -0.23076E-03 2529 0.270E-02 0.313E-01
RMM: 10 -0.162517649769E+04 -0.29737E-03 -0.23406E-03 2626 0.238E-02 0.317E-01
RMM: 11 -0.162517421222E+04 0.22855E-02 -0.17100E-03 2590 0.223E-02 0.227E-01
RMM: 12 -0.162517261615E+04 0.15961E-02 -0.64100E-04 2468 0.152E-02 0.969E-02
RMM: 13 -0.162517237933E+04 0.23682E-03 -0.19827E-04 2304 0.928E-03 0.560E-02
RMM: 14 -0.162517234601E+04 0.33321E-04 -0.67377E-05 2078 0.524E-03 0.382E-02
RMM: 15 -0.162517233040E+04 0.15613E-04 -0.29233E-05 1621 0.329E-03 0.221E-02
RMM: 16 -0.162517232448E+04 0.59168E-05 -0.12333E-05 1389 0.221E-03
3399 T= 1619. E= -.14736981E+04 F= -.16251723E+04 E0= -.16251799E+04 EK= 0.60069E+02 SP= 0.91E+02 SK= 0.58E-01
Information: wavefunction orthogonal band 1207 0.8902
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162460703466E+04 0.56530E+00 -0.16641E+00 2420 0.946E-01 0.697E-01
RMM: 2 -0.162468161417E+04 -0.74580E-01 -0.39626E-01 2883 0.346E-01 0.966E-01
RMM: 3 -0.162505270947E+04 -0.37110E+00 -0.74905E-02 2576 0.152E-01 0.353E+00
RMM: 4 -0.162547628441E+04 -0.42357E+00 -0.68437E-02 2513 0.137E-01 0.514E+00
RMM: 5 -0.162473884613E+04 0.73744E+00 -0.40150E-02 2520 0.114E-01 0.154E+00
RMM: 6 -0.162465348662E+04 0.85360E-01 -0.16427E-02 2481 0.782E-02 0.522E-01
RMM: 7 -0.162465208148E+04 0.14051E-02 -0.67316E-03 2496 0.490E-02 0.487E-01
RMM: 8 -0.162465720087E+04 -0.51194E-02 -0.40241E-03 2509 0.359E-02 0.490E-01
RMM: 9 -0.162465138676E+04 0.58141E-02 -0.24577E-03 2527 0.258E-02 0.322E-01
RMM: 10 -0.162464845663E+04 0.29301E-02 -0.16000E-03 2527 0.236E-02 0.223E-01
RMM: 11 -0.162464802677E+04 0.42985E-03 -0.95929E-04 2505 0.198E-02 0.134E-01
RMM: 12 -0.162464782850E+04 0.19828E-03 -0.37861E-04 2442 0.130E-02 0.788E-02
RMM: 13 -0.162464772521E+04 0.10329E-03 -0.13080E-04 2307 0.751E-03 0.463E-02
RMM: 14 -0.162464769367E+04 0.31541E-04 -0.48915E-05 1859 0.445E-03 0.255E-02
RMM: 15 -0.162464768878E+04 0.48835E-05 -0.20720E-05 1523 0.286E-03
3400 T= 1592. E= -.14736795E+04 F= -.16246477E+04 E0= -.16246548E+04 EK= 0.59077E+02 SP= 0.92E+02 SK= 0.90E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162373031987E+04 0.91737E+00 -0.17456E+00 2420 0.960E-01 0.676E-01
RMM: 2 -0.162380501460E+04 -0.74695E-01 -0.42438E-01 2903 0.351E-01 0.134E+00
RMM: 3 -0.162409500480E+04 -0.28999E+00 -0.71844E-02 2587 0.152E-01 0.351E+00
RMM: 4 -0.162412449702E+04 -0.29492E-01 -0.58881E-02 2608 0.118E-01 0.280E+00
RMM: 5 -0.162396251050E+04 0.16199E+00 -0.34149E-02 2532 0.979E-02 0.191E+00
RMM: 6 -0.162378644132E+04 0.17607E+00 -0.15135E-02 2504 0.690E-02 0.578E-01
RMM: 7 -0.162377883560E+04 0.76057E-02 -0.91605E-03 2568 0.492E-02 0.421E-01
RMM: 8 -0.162378274789E+04 -0.39123E-02 -0.44831E-03 2505 0.381E-02 0.541E-01
RMM: 9 -0.162377912278E+04 0.36251E-02 -0.31397E-03 2539 0.300E-02 0.357E-01
RMM: 10 -0.162377628074E+04 0.28420E-02 -0.23224E-03 2566 0.268E-02 0.256E-01
RMM: 11 -0.162377517063E+04 0.11101E-02 -0.13739E-03 2521 0.218E-02 0.186E-01
RMM: 12 -0.162377429442E+04 0.87621E-03 -0.52643E-04 2444 0.151E-02 0.852E-02
RMM: 13 -0.162377418903E+04 0.10539E-03 -0.16648E-04 2304 0.869E-03 0.568E-02
RMM: 14 -0.162377415619E+04 0.32833E-04 -0.50760E-05 1883 0.470E-03 0.354E-02
RMM: 15 -0.162377414501E+04 0.11189E-04 -0.21762E-05 1548 0.289E-03 0.219E-02
RMM: 16 -0.162377414071E+04 0.42979E-05 -0.10076E-05 1372 0.198E-03
3401 T= 1554. E= -.14736531E+04 F= -.16237741E+04 E0= -.16237844E+04 EK= 0.57665E+02 SP= 0.92E+02 SK= 0.12E+00
Information: wavefunction orthogonal band 1204 0.8975
Information: wavefunction orthogonal band 1209 0.8595
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162289026176E+04 0.88388E+00 -0.16205E+00 2420 0.930E-01 0.644E-01
RMM: 2 -0.162293921169E+04 -0.48950E-01 -0.39093E-01 2899 0.336E-01 0.682E-01
RMM: 3 -0.162353990979E+04 -0.60070E+00 -0.82229E-02 2562 0.157E-01 0.466E+00
RMM: 4 -0.162317609987E+04 0.36381E+00 -0.49393E-02 2491 0.126E-01 0.309E+00
RMM: 5 -0.162311755099E+04 0.58549E-01 -0.30759E-02 2525 0.964E-02 0.183E+00
RMM: 6 -0.162293620676E+04 0.18134E+00 -0.13403E-02 2495 0.665E-02 0.495E-01
RMM: 7 -0.162293583210E+04 0.37466E-03 -0.69949E-03 2512 0.490E-02 0.467E-01
RMM: 8 -0.162295532424E+04 -0.19492E-01 -0.64747E-03 2610 0.377E-02 0.717E-01
RMM: 9 -0.162293183160E+04 0.23493E-01 -0.35202E-03 2553 0.327E-02 0.270E-01
RMM: 10 -0.162293165943E+04 0.17217E-03 -0.25837E-03 2588 0.275E-02 0.260E-01
RMM: 11 -0.162293035620E+04 0.13032E-02 -0.12194E-03 2482 0.223E-02 0.148E-01
RMM: 12 -0.162293015302E+04 0.20319E-03 -0.48451E-04 2455 0.143E-02 0.119E-01
RMM: 13 -0.162292990875E+04 0.24426E-03 -0.16473E-04 2308 0.876E-03 0.402E-02
RMM: 14 -0.162292988412E+04 0.24637E-04 -0.45777E-05 1844 0.436E-03 0.257E-02
RMM: 15 -0.162292988004E+04 0.40763E-05 -0.20235E-05 1529 0.266E-03
3402 T= 1516. E= -.14736303E+04 F= -.16229299E+04 E0= -.16229447E+04 EK= 0.56242E+02 SP= 0.93E+02 SK= 0.13E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162235560366E+04 0.57428E+00 -0.14761E+00 2420 0.881E-01 0.623E-01
RMM: 2 -0.162256998551E+04 -0.21438E+00 -0.37888E-01 2889 0.324E-01 0.268E+00
RMM: 3 -0.162244914418E+04 0.12084E+00 -0.59430E-02 2595 0.138E-01 0.147E+00
RMM: 4 -0.162279279705E+04 -0.34365E+00 -0.50329E-02 2641 0.105E-01 0.244E+00
RMM: 5 -0.162248622060E+04 0.30658E+00 -0.28633E-02 2540 0.872E-02 0.197E+00
RMM: 6 -0.162239707828E+04 0.89142E-01 -0.14510E-02 2521 0.677E-02 0.449E-01
RMM: 7 -0.162239804804E+04 -0.96976E-03 -0.78839E-03 2583 0.456E-02 0.424E-01
RMM: 8 -0.162240915486E+04 -0.11107E-01 -0.59450E-03 2598 0.392E-02 0.572E-01
RMM: 9 -0.162239480194E+04 0.14353E-01 -0.32099E-03 2533 0.311E-02 0.264E-01
RMM: 10 -0.162239383318E+04 0.96876E-03 -0.17405E-03 2499 0.250E-02 0.220E-01
RMM: 11 -0.162239293888E+04 0.89430E-03 -0.82368E-04 2474 0.178E-02 0.132E-01
RMM: 12 -0.162239250535E+04 0.43354E-03 -0.27817E-04 2391 0.113E-02 0.623E-02
RMM: 13 -0.162239244636E+04 0.58993E-04 -0.85932E-05 2239 0.620E-03 0.312E-02
RMM: 14 -0.162239244264E+04 0.37154E-05 -0.33168E-05 1666 0.351E-03
3403 T= 1486. E= -.14736220E+04 F= -.16223924E+04 E0= -.16224113E+04 EK= 0.55109E+02 SP= 0.94E+02 SK= 0.13E+00
Information: wavefunction orthogonal band 1210 0.8820
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162211965948E+04 0.27279E+00 -0.14341E+00 2420 0.877E-01 0.622E-01
RMM: 2 -0.162236595733E+04 -0.24630E+00 -0.36073E-01 2880 0.318E-01 0.285E+00
RMM: 3 -0.162219718015E+04 0.16878E+00 -0.59119E-02 2587 0.139E-01 0.125E+00
RMM: 4 -0.162289715867E+04 -0.69998E+00 -0.60990E-02 2562 0.117E-01 0.405E+00
RMM: 5 -0.162220189046E+04 0.69527E+00 -0.35781E-02 2533 0.103E-01 0.126E+00
RMM: 6 -0.162216011150E+04 0.41779E-01 -0.12618E-02 2496 0.668E-02 0.452E-01
RMM: 7 -0.162215739313E+04 0.27184E-02 -0.52987E-03 2516 0.422E-02 0.432E-01
RMM: 8 -0.162215972554E+04 -0.23324E-02 -0.31129E-03 2511 0.325E-02 0.344E-01
RMM: 9 -0.162216075474E+04 -0.10292E-02 -0.27472E-03 2585 0.269E-02 0.380E-01
RMM: 10 -0.162215675078E+04 0.40040E-02 -0.20601E-03 2584 0.244E-02 0.220E-01
RMM: 11 -0.162215572553E+04 0.10253E-02 -0.86862E-04 2479 0.180E-02 0.130E-01
RMM: 12 -0.162215520738E+04 0.51815E-03 -0.31543E-04 2434 0.111E-02 0.625E-02
RMM: 13 -0.162215507464E+04 0.13273E-03 -0.91471E-05 2266 0.615E-03 0.320E-02
RMM: 14 -0.162215505825E+04 0.16397E-04 -0.36934E-05 1700 0.360E-03 0.264E-02
RMM: 15 -0.162215505031E+04 0.79388E-05 -0.16047E-05 1442 0.247E-03
3404 T= 1463. E= -.14736336E+04 F= -.16221551E+04 E0= -.16221768E+04 EK= 0.54281E+02 SP= 0.94E+02 SK= 0.12E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162196614179E+04 0.18892E+00 -0.14286E+00 2421 0.862E-01 0.659E-01
RMM: 2 -0.162203665103E+04 -0.70509E-01 -0.35772E-01 2906 0.314E-01 0.126E+00
RMM: 3 -0.162226178335E+04 -0.22513E+00 -0.63370E-02 2594 0.141E-01 0.315E+00
RMM: 4 -0.162262441757E+04 -0.36263E+00 -0.54871E-02 2550 0.118E-01 0.374E+00
RMM: 5 -0.162205747803E+04 0.56694E+00 -0.31316E-02 2527 0.971E-02 0.101E+00
RMM: 6 -0.162201404123E+04 0.43437E-01 -0.13249E-02 2516 0.646E-02 0.548E-01
RMM: 7 -0.162200695673E+04 0.70845E-02 -0.56909E-03 2500 0.434E-02 0.418E-01
RMM: 8 -0.162200906098E+04 -0.21042E-02 -0.28868E-03 2474 0.318E-02 0.441E-01
RMM: 9 -0.162200723128E+04 0.18297E-02 -0.23987E-03 2561 0.259E-02 0.332E-01
RMM: 10 -0.162200461513E+04 0.26162E-02 -0.17998E-03 2576 0.235E-02 0.214E-01
RMM: 11 -0.162200428994E+04 0.32520E-03 -0.11776E-03 2551 0.194E-02 0.169E-01
RMM: 12 -0.162200324933E+04 0.10406E-02 -0.46523E-04 2457 0.135E-02 0.791E-02
RMM: 13 -0.162200310538E+04 0.14396E-03 -0.12027E-04 2295 0.757E-03 0.323E-02
RMM: 14 -0.162200308917E+04 0.16207E-04 -0.42389E-05 1735 0.373E-03 0.229E-02
RMM: 15 -0.162200308457E+04 0.45963E-05 -0.15441E-05 1434 0.241E-03
3405 T= 1444. E= -.14736464E+04 F= -.16220031E+04 E0= -.16220262E+04 EK= 0.53577E+02 SP= 0.95E+02 SK= 0.10E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162169070517E+04 0.31238E+00 -0.14194E+00 2420 0.851E-01 0.675E-01
RMM: 2 -0.162177957438E+04 -0.88869E-01 -0.36505E-01 2907 0.316E-01 0.112E+00
RMM: 3 -0.162197179324E+04 -0.19222E+00 -0.66261E-02 2594 0.141E-01 0.273E+00
RMM: 4 -0.162258224055E+04 -0.61045E+00 -0.66368E-02 2543 0.130E-01 0.479E+00
RMM: 5 -0.162180439509E+04 0.77785E+00 -0.35440E-02 2504 0.108E-01 0.172E+00
RMM: 6 -0.162173177983E+04 0.72615E-01 -0.16180E-02 2500 0.765E-02 0.478E-01
RMM: 7 -0.162173574962E+04 -0.39698E-02 -0.71768E-03 2545 0.469E-02 0.446E-01
RMM: 8 -0.162174200197E+04 -0.62524E-02 -0.52600E-03 2556 0.366E-02 0.534E-01
RMM: 9 -0.162172950826E+04 0.12494E-01 -0.24998E-03 2495 0.288E-02 0.223E-01
RMM: 10 -0.162172944028E+04 0.67976E-04 -0.13878E-03 2484 0.233E-02 0.197E-01
RMM: 11 -0.162172941394E+04 0.26341E-04 -0.85138E-04 2486 0.182E-02 0.152E-01
RMM: 12 -0.162172878633E+04 0.62761E-03 -0.35425E-04 2448 0.118E-02 0.771E-02
RMM: 13 -0.162172857233E+04 0.21401E-03 -0.11514E-04 2295 0.706E-03 0.341E-02
RMM: 14 -0.162172855260E+04 0.19732E-04 -0.42860E-05 1727 0.376E-03 0.218E-02
RMM: 15 -0.162172854912E+04 0.34762E-05 -0.16745E-05 1470 0.243E-03
3406 T= 1424. E= -.14736493E+04 F= -.16217285E+04 E0= -.16217513E+04 EK= 0.52816E+02 SP= 0.95E+02 SK= 0.80E-01
Information: wavefunction orthogonal band 1205 0.8748
Information: wavefunction orthogonal band 1210 0.8696
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162122888243E+04 0.49967E+00 -0.14171E+00 2422 0.855E-01 0.682E-01
RMM: 2 -0.162136502915E+04 -0.13615E+00 -0.36814E-01 2898 0.318E-01 0.136E+00
RMM: 3 -0.162141421025E+04 -0.49181E-01 -0.65004E-02 2576 0.141E-01 0.201E+00
RMM: 4 -0.162143209392E+04 -0.17884E-01 -0.53316E-02 2519 0.122E-01 0.209E+00
RMM: 5 -0.162127971743E+04 0.15238E+00 -0.18055E-02 2449 0.852E-02 0.651E-01
RMM: 6 -0.162130487105E+04 -0.25154E-01 -0.74720E-03 2615 0.429E-02 0.125E+00
RMM: 7 -0.162127149991E+04 0.33371E-01 -0.54413E-03 2539 0.386E-02 0.408E-01
RMM: 8 -0.162127605466E+04 -0.45548E-02 -0.40888E-03 2597 0.337E-02 0.415E-01
RMM: 9 -0.162126919627E+04 0.68584E-02 -0.26158E-03 2568 0.259E-02 0.260E-01
RMM: 10 -0.162126708811E+04 0.21082E-02 -0.14835E-03 2514 0.233E-02 0.177E-01
RMM: 11 -0.162126686658E+04 0.22153E-03 -0.74056E-04 2484 0.171E-02 0.121E-01
RMM: 12 -0.162126646591E+04 0.40066E-03 -0.29707E-04 2428 0.110E-02 0.737E-02
RMM: 13 -0.162126634844E+04 0.11748E-03 -0.78447E-05 2222 0.633E-03 0.268E-02
RMM: 14 -0.162126634105E+04 0.73841E-05 -0.26032E-05 1596 0.309E-03
3407 T= 1401. E= -.14736326E+04 F= -.16212663E+04 E0= -.16212871E+04 EK= 0.51961E+02 SP= 0.96E+02 SK= 0.55E-01
Information: wavefunction orthogonal band 1209 0.8989
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162071820664E+04 0.54814E+00 -0.14105E+00 2422 0.863E-01 0.672E-01
RMM: 2 -0.162081146220E+04 -0.93256E-01 -0.36312E-01 2904 0.319E-01 0.127E+00
RMM: 3 -0.162096255625E+04 -0.15109E+00 -0.61719E-02 2599 0.139E-01 0.273E+00
RMM: 4 -0.162144710005E+04 -0.48454E+00 -0.62117E-02 2576 0.121E-01 0.404E+00
RMM: 5 -0.162085305879E+04 0.59404E+00 -0.36598E-02 2536 0.103E-01 0.192E+00
RMM: 6 -0.162075965518E+04 0.93404E-01 -0.17440E-02 2513 0.760E-02 0.440E-01
RMM: 7 -0.162075874838E+04 0.90680E-03 -0.65904E-03 2529 0.457E-02 0.381E-01
RMM: 8 -0.162075676459E+04 0.19838E-02 -0.22685E-03 2442 0.295E-02 0.216E-01
RMM: 9 -0.162076401798E+04 -0.72534E-02 -0.24505E-03 2580 0.244E-02 0.390E-01
RMM: 10 -0.162075648923E+04 0.75287E-02 -0.15379E-03 2558 0.212E-02 0.163E-01
RMM: 11 -0.162075637284E+04 0.11639E-03 -0.71235E-04 2480 0.167E-02 0.136E-01
RMM: 12 -0.162075586931E+04 0.50353E-03 -0.33012E-04 2445 0.111E-02 0.704E-02
RMM: 13 -0.162075572856E+04 0.14075E-03 -0.98656E-05 2270 0.658E-03 0.374E-02
RMM: 14 -0.162075569813E+04 0.30427E-04 -0.36298E-05 1690 0.369E-03 0.210E-02
RMM: 15 -0.162075569745E+04 0.68017E-06 -0.15192E-05 1420 0.238E-03
3408 T= 1378. E= -.14736279E+04 F= -.16207557E+04 E0= -.16207751E+04 EK= 0.51135E+02 SP= 0.96E+02 SK= 0.30E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162027438679E+04 0.48131E+00 -0.14468E+00 2420 0.865E-01 0.632E-01
RMM: 2 -0.162041267313E+04 -0.13829E+00 -0.38745E-01 2916 0.325E-01 0.188E+00
RMM: 3 -0.162041120513E+04 0.14680E-02 -0.59634E-02 2613 0.138E-01 0.194E+00
RMM: 4 -0.162079487963E+04 -0.38367E+00 -0.44959E-02 2537 0.111E-01 0.341E+00
RMM: 5 -0.162033602207E+04 0.45886E+00 -0.21648E-02 2492 0.856E-02 0.889E-01
RMM: 6 -0.162032251480E+04 0.13507E-01 -0.10177E-02 2515 0.592E-02 0.515E-01
RMM: 7 -0.162031767844E+04 0.48364E-02 -0.37572E-03 2481 0.357E-02 0.390E-01
RMM: 8 -0.162031697742E+04 0.70102E-03 -0.22982E-03 2519 0.277E-02 0.305E-01
RMM: 9 -0.162032016598E+04 -0.31886E-02 -0.19532E-03 2584 0.230E-02 0.345E-01
RMM: 10 -0.162031569302E+04 0.44730E-02 -0.16990E-03 2605 0.223E-02 0.229E-01
RMM: 11 -0.162031481666E+04 0.87636E-03 -0.75321E-04 2491 0.175E-02 0.131E-01
RMM: 12 -0.162031457808E+04 0.23858E-03 -0.28885E-04 2389 0.111E-02 0.726E-02
RMM: 13 -0.162031447559E+04 0.10249E-03 -0.96596E-05 2260 0.639E-03 0.382E-02
RMM: 14 -0.162031445478E+04 0.20811E-04 -0.33799E-05 1700 0.364E-03 0.251E-02
RMM: 15 -0.162031444537E+04 0.94136E-05 -0.16375E-05 1418 0.242E-03
3409 T= 1361. E= -.14736178E+04 F= -.16203144E+04 E0= -.16203346E+04 EK= 0.50491E+02 SP= 0.96E+02 SK= 0.10E-01
Information: wavefunction orthogonal band 1203 0.8922
Information: wavefunction orthogonal band 1208 0.8967
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162003165826E+04 0.28280E+00 -0.14684E+00 2421 0.872E-01 0.635E-01
RMM: 2 -0.162014878086E+04 -0.11712E+00 -0.38521E-01 2918 0.323E-01 0.157E+00
RMM: 3 -0.162020542430E+04 -0.56643E-01 -0.60984E-02 2622 0.138E-01 0.222E+00
RMM: 4 -0.162073142322E+04 -0.52600E+00 -0.58333E-02 2537 0.120E-01 0.413E+00
RMM: 5 -0.162012154015E+04 0.60988E+00 -0.29667E-02 2516 0.988E-02 0.107E+00
RMM: 6 -0.162007610443E+04 0.45436E-01 -0.11787E-02 2501 0.648E-02 0.483E-01
RMM: 7 -0.162007557764E+04 0.52679E-03 -0.54246E-03 2516 0.415E-02 0.407E-01
RMM: 8 -0.162007858905E+04 -0.30114E-02 -0.31068E-03 2520 0.307E-02 0.426E-01
RMM: 9 -0.162007451356E+04 0.40755E-02 -0.18265E-03 2510 0.234E-02 0.287E-01
RMM: 10 -0.162007217859E+04 0.23350E-02 -0.13440E-03 2524 0.221E-02 0.213E-01
RMM: 11 -0.162007183639E+04 0.34220E-03 -0.70841E-04 2468 0.173E-02 0.139E-01
RMM: 12 -0.162007159133E+04 0.24506E-03 -0.30120E-04 2404 0.117E-02 0.741E-02
RMM: 13 -0.162007152226E+04 0.69075E-04 -0.11035E-04 2294 0.676E-03 0.415E-02
RMM: 14 -0.162007150750E+04 0.14756E-04 -0.41724E-05 1757 0.392E-03 0.269E-02
RMM: 15 -0.162007150078E+04 0.67159E-05 -0.23943E-05 1556 0.279E-03
3410 T= 1352. E= -.14736041E+04 F= -.16200715E+04 E0= -.16200924E+04 EK= 0.50166E+02 SP= 0.96E+02 SK= 0.53E-03
Information: wavefunction orthogonal band 1203 0.8933
Information: wavefunction orthogonal band 1205 0.8937
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162020041474E+04 -0.12891E+00 -0.14911E+00 2421 0.891E-01 0.628E-01
RMM: 2 -0.162032655022E+04 -0.12614E+00 -0.37380E-01 2900 0.323E-01 0.160E+00
RMM: 3 -0.162035458373E+04 -0.28034E-01 -0.60077E-02 2623 0.137E-01 0.211E+00
RMM: 4 -0.162077673687E+04 -0.42215E+00 -0.57547E-02 2524 0.122E-01 0.415E+00
RMM: 5 -0.162033899980E+04 0.43774E+00 -0.32776E-02 2538 0.101E-01 0.126E+00
RMM: 6 -0.162024323382E+04 0.95766E-01 -0.11858E-02 2476 0.677E-02 0.443E-01
RMM: 7 -0.162024282641E+04 0.40742E-03 -0.70539E-03 2546 0.449E-02 0.443E-01
RMM: 8 -0.162024928398E+04 -0.64576E-02 -0.39505E-03 2519 0.352E-02 0.538E-01
RMM: 9 -0.162024042745E+04 0.88565E-02 -0.24318E-03 2532 0.266E-02 0.276E-01
RMM: 10 -0.162023919727E+04 0.12302E-02 -0.16196E-03 2534 0.234E-02 0.208E-01
RMM: 11 -0.162023867071E+04 0.52657E-03 -0.96677E-04 2512 0.187E-02 0.151E-01
RMM: 12 -0.162023807664E+04 0.59406E-03 -0.35238E-04 2423 0.122E-02 0.711E-02
RMM: 13 -0.162023798899E+04 0.87659E-04 -0.11659E-04 2294 0.723E-03 0.373E-02
RMM: 14 -0.162023797157E+04 0.17417E-04 -0.41770E-05 1749 0.391E-03 0.230E-02
RMM: 15 -0.162023797010E+04 0.14646E-05 -0.20043E-05 1515 0.268E-03
3411 T= 1358. E= -.14735877E+04 F= -.16202380E+04 E0= -.16202564E+04 EK= 0.50376E+02 SP= 0.96E+02 SK= 0.33E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162098733209E+04 -0.74936E+00 -0.14105E+00 2421 0.864E-01 0.646E-01
RMM: 2 -0.162107014359E+04 -0.82811E-01 -0.36236E-01 2912 0.314E-01 0.141E+00
RMM: 3 -0.162120522537E+04 -0.13508E+00 -0.57694E-02 2623 0.135E-01 0.260E+00
RMM: 4 -0.162119896797E+04 0.62574E-02 -0.45039E-02 2593 0.107E-01 0.165E+00
RMM: 5 -0.162120022864E+04 -0.12607E-02 -0.22728E-02 2522 0.787E-02 0.233E+00
RMM: 6 -0.162102825878E+04 0.17197E+00 -0.13238E-02 2525 0.640E-02 0.548E-01
RMM: 7 -0.162102634945E+04 0.19093E-02 -0.61790E-03 2522 0.462E-02 0.333E-01
RMM: 8 -0.162103467695E+04 -0.83275E-02 -0.39118E-03 2526 0.341E-02 0.461E-01
RMM: 9 -0.162102728027E+04 0.73967E-02 -0.25021E-03 2529 0.269E-02 0.299E-01
RMM: 10 -0.162102467550E+04 0.26048E-02 -0.14724E-03 2511 0.229E-02 0.196E-01
RMM: 11 -0.162102439623E+04 0.27927E-03 -0.77456E-04 2477 0.177E-02 0.149E-01
RMM: 12 -0.162102393832E+04 0.45790E-03 -0.33751E-04 2416 0.122E-02 0.698E-02
RMM: 13 -0.162102388157E+04 0.56757E-04 -0.10277E-04 2251 0.675E-03 0.461E-02
RMM: 14 -0.162102385228E+04 0.29287E-04 -0.38186E-05 1709 0.385E-03 0.250E-02
RMM: 15 -0.162102385013E+04 0.21497E-05 -0.14541E-05 1409 0.235E-03
3412 T= 1382. E= -.14736107E+04 F= -.16210239E+04 E0= -.16210364E+04 EK= 0.51285E+02 SP= 0.96E+02 SK= 0.17E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162216535033E+04 -0.11415E+01 -0.13331E+00 2421 0.822E-01 0.611E-01
RMM: 2 -0.162233786500E+04 -0.17251E+00 -0.36623E-01 2918 0.309E-01 0.212E+00
RMM: 3 -0.162226878187E+04 0.69083E-01 -0.56551E-02 2613 0.134E-01 0.174E+00
RMM: 4 -0.162235544015E+04 -0.86658E-01 -0.39088E-02 2531 0.108E-01 0.204E+00
RMM: 5 -0.162234421592E+04 0.11224E-01 -0.21150E-02 2512 0.811E-02 0.169E+00
RMM: 6 -0.162220654389E+04 0.13767E+00 -0.83739E-03 2487 0.540E-02 0.374E-01
RMM: 7 -0.162220606760E+04 0.47629E-03 -0.43910E-03 2526 0.390E-02 0.363E-01
RMM: 8 -0.162221378862E+04 -0.77210E-02 -0.34383E-03 2576 0.285E-02 0.501E-01
RMM: 9 -0.162220395240E+04 0.98362E-02 -0.21893E-03 2557 0.258E-02 0.232E-01
RMM: 10 -0.162220365055E+04 0.30185E-03 -0.10990E-03 2503 0.204E-02 0.171E-01
RMM: 11 -0.162220344391E+04 0.20664E-03 -0.49884E-04 2447 0.145E-02 0.126E-01
RMM: 12 -0.162220317535E+04 0.26855E-03 -0.19317E-04 2313 0.918E-03 0.503E-02
RMM: 13 -0.162220312408E+04 0.51276E-04 -0.60303E-05 2043 0.498E-03 0.252E-02
RMM: 14 -0.162220311710E+04 0.69717E-05 -0.25613E-05 1592 0.284E-03
3413 T= 1420. E= -.14736490E+04 F= -.16222031E+04 E0= -.16222098E+04 EK= 0.52676E+02 SP= 0.96E+02 SK= 0.34E-01
Information: wavefunction orthogonal band 1206 0.8868
Information: wavefunction orthogonal band 1207 0.8970
Information: wavefunction orthogonal band 1210 0.8775
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162331223201E+04 -0.11091E+01 -0.14257E+00 2420 0.861E-01 0.646E-01
RMM: 2 -0.162360487918E+04 -0.29265E+00 -0.36606E-01 2896 0.316E-01 0.293E+00
RMM: 3 -0.162338688597E+04 0.21799E+00 -0.61402E-02 2577 0.140E-01 0.138E+00
RMM: 4 -0.162352338173E+04 -0.13650E+00 -0.50857E-02 2591 0.113E-01 0.163E+00
RMM: 5 -0.162353418843E+04 -0.10807E-01 -0.26709E-02 2528 0.851E-02 0.212E+00
RMM: 6 -0.162335320733E+04 0.18098E+00 -0.11075E-02 2489 0.600E-02 0.460E-01
RMM: 7 -0.162335361547E+04 -0.40814E-03 -0.74246E-03 2565 0.462E-02 0.448E-01
RMM: 8 -0.162335970094E+04 -0.60855E-02 -0.45064E-03 2561 0.341E-02 0.526E-01
RMM: 9 -0.162335150086E+04 0.82001E-02 -0.33585E-03 2572 0.310E-02 0.302E-01
RMM: 10 -0.162334926007E+04 0.22408E-02 -0.15484E-03 2484 0.245E-02 0.169E-01
RMM: 11 -0.162334929624E+04 -0.36175E-04 -0.80254E-04 2495 0.163E-02 0.129E-01
RMM: 12 -0.162334864604E+04 0.65021E-03 -0.30972E-04 2439 0.107E-02 0.577E-02
RMM: 13 -0.162334855836E+04 0.87672E-04 -0.82346E-05 2207 0.603E-03 0.333E-02
RMM: 14 -0.162334854258E+04 0.15779E-04 -0.32804E-05 1643 0.330E-03 0.203E-02
RMM: 15 -0.162334854044E+04 0.21461E-05 -0.12174E-05 1381 0.214E-03
3414 T= 1459. E= -.14736696E+04 F= -.16233485E+04 E0= -.16233491E+04 EK= 0.54129E+02 SP= 0.96E+02 SK= 0.47E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162419860139E+04 -0.85006E+00 -0.14985E+00 2421 0.863E-01 0.635E-01
RMM: 2 -0.162430446832E+04 -0.10587E+00 -0.41640E-01 2929 0.325E-01 0.156E+00
RMM: 3 -0.162438886941E+04 -0.84401E-01 -0.61357E-02 2595 0.139E-01 0.243E+00
RMM: 4 -0.162467208361E+04 -0.28321E+00 -0.58790E-02 2510 0.128E-01 0.390E+00
RMM: 5 -0.162439275715E+04 0.27933E+00 -0.34752E-02 2536 0.994E-02 0.150E+00
RMM: 6 -0.162424824709E+04 0.14451E+00 -0.12749E-02 2501 0.667E-02 0.484E-01
RMM: 7 -0.162424652794E+04 0.17191E-02 -0.71163E-03 2530 0.464E-02 0.417E-01
RMM: 8 -0.162425422642E+04 -0.76985E-02 -0.47923E-03 2553 0.357E-02 0.506E-01
RMM: 9 -0.162424265243E+04 0.11574E-01 -0.26825E-03 2532 0.283E-02 0.244E-01
RMM: 10 -0.162424122026E+04 0.14322E-02 -0.11953E-03 2460 0.219E-02 0.172E-01
RMM: 11 -0.162424113301E+04 0.87253E-04 -0.65593E-04 2473 0.163E-02 0.123E-01
RMM: 12 -0.162424081553E+04 0.31748E-03 -0.27695E-04 2398 0.110E-02 0.801E-02
RMM: 13 -0.162424073844E+04 0.77094E-04 -0.92164E-05 2214 0.645E-03 0.351E-02
RMM: 14 -0.162424072635E+04 0.12089E-04 -0.38753E-05 1693 0.348E-03 0.233E-02
RMM: 15 -0.162424072268E+04 0.36632E-05 -0.12921E-05 1393 0.223E-03
3415 T= 1493. E= -.14736804E+04 F= -.16242407E+04 E0= -.16242337E+04 EK= 0.55382E+02 SP= 0.95E+02 SK= 0.53E-01
Information: wavefunction orthogonal band 1203 0.8827
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162471978728E+04 -0.47906E+00 -0.13885E+00 2420 0.829E-01 0.589E-01
RMM: 2 -0.162496062773E+04 -0.24084E+00 -0.41119E-01 2930 0.320E-01 0.241E+00
RMM: 3 -0.162480531809E+04 0.15531E+00 -0.59384E-02 2601 0.138E-01 0.151E+00
RMM: 4 -0.162505296058E+04 -0.24764E+00 -0.48826E-02 2540 0.114E-01 0.276E+00
RMM: 5 -0.162496466737E+04 0.88293E-01 -0.33633E-02 2554 0.943E-02 0.197E+00
RMM: 6 -0.162476320262E+04 0.20146E+00 -0.15695E-02 2506 0.732E-02 0.351E-01
RMM: 7 -0.162476451900E+04 -0.13164E-02 -0.51346E-03 2521 0.426E-02 0.408E-01
RMM: 8 -0.162476872028E+04 -0.42013E-02 -0.32299E-03 2514 0.312E-02 0.447E-01
RMM: 9 -0.162476250705E+04 0.62132E-02 -0.17300E-03 2507 0.229E-02 0.223E-01
RMM: 10 -0.162476172407E+04 0.78299E-03 -0.10555E-03 2494 0.195E-02 0.162E-01
RMM: 11 -0.162476124005E+04 0.48401E-03 -0.50383E-04 2447 0.146E-02 0.922E-02
RMM: 12 -0.162476116484E+04 0.75212E-04 -0.18601E-04 2318 0.896E-03 0.619E-02
RMM: 13 -0.162476104856E+04 0.11628E-03 -0.75685E-05 2171 0.521E-03 0.273E-02
RMM: 14 -0.162476103785E+04 0.10711E-04 -0.25064E-05 1586 0.306E-03 0.159E-02
RMM: 15 -0.162476103576E+04 0.20849E-05 -0.10109E-05 1378 0.194E-03
3416 T= 1517. E= -.14736937E+04 F= -.16247610E+04 E0= -.16247461E+04 EK= 0.56275E+02 SP= 0.95E+02 SK= 0.52E-01
Information: wavefunction orthogonal band 1206 0.8893
Information: wavefunction orthogonal band 1209 0.8929
Information: wavefunction orthogonal band 1210 0.8600
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162469623041E+04 0.64807E-01 -0.13492E+00 2421 0.831E-01 0.598E-01
RMM: 2 -0.162478442449E+04 -0.88194E-01 -0.36890E-01 2932 0.312E-01 0.113E+00
RMM: 3 -0.162491345333E+04 -0.12903E+00 -0.57182E-02 2629 0.133E-01 0.257E+00
RMM: 4 -0.162519783242E+04 -0.28438E+00 -0.51961E-02 2550 0.115E-01 0.349E+00
RMM: 5 -0.162483996704E+04 0.35787E+00 -0.31124E-02 2534 0.964E-02 0.176E+00
RMM: 6 -0.162473716987E+04 0.10280E+00 -0.15164E-02 2505 0.734E-02 0.428E-01
RMM: 7 -0.162473713664E+04 0.33227E-04 -0.51062E-03 2522 0.419E-02 0.367E-01
RMM: 8 -0.162474637335E+04 -0.92367E-02 -0.38546E-03 2558 0.312E-02 0.502E-01
RMM: 9 -0.162473558695E+04 0.10786E-01 -0.22128E-03 2528 0.258E-02 0.230E-01
RMM: 10 -0.162473459590E+04 0.99105E-03 -0.11030E-03 2474 0.208E-02 0.159E-01
RMM: 11 -0.162473478201E+04 -0.18611E-03 -0.67497E-04 2476 0.161E-02 0.137E-01
RMM: 12 -0.162473419707E+04 0.58495E-03 -0.26837E-04 2413 0.107E-02 0.638E-02
RMM: 13 -0.162473411058E+04 0.86482E-04 -0.80824E-05 2209 0.600E-03 0.299E-02
RMM: 14 -0.162473409876E+04 0.11819E-04 -0.33979E-05 1651 0.336E-03 0.251E-02
RMM: 15 -0.162473409175E+04 0.70156E-05 -0.12468E-05 1382 0.222E-03
3417 T= 1526. E= -.14736968E+04 F= -.16247341E+04 E0= -.16247093E+04 EK= 0.56619E+02 SP= 0.94E+02 SK= 0.46E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162407246065E+04 0.66164E+00 -0.14548E+00 2421 0.859E-01 0.629E-01
RMM: 2 -0.162415390923E+04 -0.81449E-01 -0.39828E-01 2942 0.323E-01 0.107E+00
RMM: 3 -0.162433227787E+04 -0.17837E+00 -0.62361E-02 2593 0.139E-01 0.262E+00
RMM: 4 -0.162486829073E+04 -0.53601E+00 -0.57940E-02 2517 0.126E-01 0.530E+00
RMM: 5 -0.162415574351E+04 0.71255E+00 -0.31769E-02 2510 0.105E-01 0.987E-01
RMM: 6 -0.162412261626E+04 0.33127E-01 -0.11632E-02 2484 0.696E-02 0.455E-01
RMM: 7 -0.162411838454E+04 0.42317E-02 -0.54546E-03 2514 0.421E-02 0.432E-01
RMM: 8 -0.162412258562E+04 -0.42011E-02 -0.32885E-03 2503 0.322E-02 0.476E-01
RMM: 9 -0.162411538575E+04 0.71999E-02 -0.19686E-03 2523 0.240E-02 0.250E-01
RMM: 10 -0.162411435854E+04 0.10272E-02 -0.12492E-03 2523 0.206E-02 0.175E-01
RMM: 11 -0.162411398372E+04 0.37483E-03 -0.72144E-04 2494 0.167E-02 0.119E-01
RMM: 12 -0.162411373284E+04 0.25088E-03 -0.29013E-04 2410 0.113E-02 0.687E-02
RMM: 13 -0.162411364895E+04 0.83887E-04 -0.98389E-05 2281 0.611E-03 0.434E-02
RMM: 14 -0.162411360086E+04 0.48090E-04 -0.32013E-05 1651 0.340E-03 0.183E-02
RMM: 15 -0.162411359847E+04 0.23860E-05 -0.11945E-05 1380 0.215E-03
3418 T= 1520. E= -.14736754E+04 F= -.16241136E+04 E0= -.16240770E+04 EK= 0.56371E+02 SP= 0.94E+02 SK= 0.41E-01
Information: wavefunction orthogonal band 1208 0.8822
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162315966587E+04 0.95393E+00 -0.15075E+00 2421 0.878E-01 0.623E-01
RMM: 2 -0.162329152087E+04 -0.13185E+00 -0.40849E-01 2929 0.331E-01 0.192E+00
RMM: 3 -0.162330134353E+04 -0.98227E-02 -0.59834E-02 2616 0.138E-01 0.201E+00
RMM: 4 -0.162325053414E+04 0.50809E-01 -0.23316E-02 2588 0.891E-02 0.948E-01
RMM: 5 -0.162327216153E+04 -0.21627E-01 -0.11398E-02 2559 0.558E-02 0.146E+00
RMM: 6 -0.162321235964E+04 0.59802E-01 -0.81316E-03 2522 0.495E-02 0.645E-01
RMM: 7 -0.162320337077E+04 0.89889E-02 -0.34033E-03 2475 0.366E-02 0.335E-01
RMM: 8 -0.162320843746E+04 -0.50667E-02 -0.30334E-03 2557 0.305E-02 0.384E-01
RMM: 9 -0.162320750720E+04 0.93026E-03 -0.27772E-03 2610 0.267E-02 0.357E-01
RMM: 10 -0.162320240481E+04 0.51024E-02 -0.14476E-03 2523 0.227E-02 0.169E-01
RMM: 11 -0.162320223097E+04 0.17384E-03 -0.61252E-04 2463 0.158E-02 0.105E-01
RMM: 12 -0.162320200089E+04 0.23008E-03 -0.21504E-04 2359 0.938E-03 0.607E-02
RMM: 13 -0.162320188984E+04 0.11106E-03 -0.63475E-05 2074 0.521E-03 0.316E-02
RMM: 14 -0.162320187207E+04 0.17764E-04 -0.21060E-05 1524 0.284E-03 0.173E-02
RMM: 15 -0.162320187224E+04 -0.16416E-06 -0.92091E-06 1376 0.187E-03
3419 T= 1505. E= -.14736426E+04 F= -.16232019E+04 E0= -.16231550E+04 EK= 0.55822E+02 SP= 0.94E+02 SK= 0.38E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162244066353E+04 0.76121E+00 -0.15594E+00 2421 0.887E-01 0.601E-01
RMM: 2 -0.162250954655E+04 -0.68883E-01 -0.43784E-01 2931 0.336E-01 0.885E-01
RMM: 3 -0.162283500822E+04 -0.32546E+00 -0.70013E-02 2616 0.145E-01 0.348E+00
RMM: 4 -0.162286297534E+04 -0.27967E-01 -0.51303E-02 2566 0.117E-01 0.269E+00
RMM: 5 -0.162262129368E+04 0.24168E+00 -0.27263E-02 2516 0.922E-02 0.230E+00
RMM: 6 -0.162248892913E+04 0.13236E+00 -0.15409E-02 2518 0.712E-02 0.423E-01
RMM: 7 -0.162249694293E+04 -0.80138E-02 -0.73481E-03 2548 0.467E-02 0.487E-01
RMM: 8 -0.162249683798E+04 0.10495E-03 -0.46131E-03 2545 0.349E-02 0.473E-01
RMM: 9 -0.162248852138E+04 0.83166E-02 -0.23346E-03 2499 0.270E-02 0.233E-01
RMM: 10 -0.162248727437E+04 0.12470E-02 -0.13466E-03 2497 0.222E-02 0.174E-01
RMM: 11 -0.162248732735E+04 -0.52982E-04 -0.77964E-04 2490 0.176E-02 0.160E-01
RMM: 12 -0.162248672001E+04 0.60735E-03 -0.33328E-04 2417 0.120E-02 0.652E-02
RMM: 13 -0.162248667593E+04 0.44072E-04 -0.99447E-05 2264 0.654E-03 0.357E-02
RMM: 14 -0.162248665931E+04 0.16621E-04 -0.40226E-05 1711 0.356E-03 0.208E-02
RMM: 15 -0.162248665822E+04 0.10893E-05 -0.14714E-05 1428 0.228E-03
3420 T= 1494. E= -.14736309E+04 F= -.16224867E+04 E0= -.16224357E+04 EK= 0.55441E+02 SP= 0.93E+02 SK= 0.39E-01
Information: wavefunction orthogonal band 1206 0.8859
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162219619314E+04 0.29047E+00 -0.15588E+00 2422 0.875E-01 0.610E-01
RMM: 2 -0.162229738772E+04 -0.10119E+00 -0.44981E-01 2947 0.334E-01 0.104E+00
RMM: 3 -0.162243267193E+04 -0.13528E+00 -0.68254E-02 2628 0.142E-01 0.227E+00
RMM: 4 -0.162250407281E+04 -0.71401E-01 -0.47714E-02 2508 0.118E-01 0.288E+00
RMM: 5 -0.162249600771E+04 0.80651E-02 -0.29177E-02 2536 0.923E-02 0.313E+00
RMM: 6 -0.162224674903E+04 0.24926E+00 -0.16758E-02 2505 0.766E-02 0.470E-01
RMM: 7 -0.162224990140E+04 -0.31524E-02 -0.67080E-03 2502 0.493E-02 0.429E-01
RMM: 8 -0.162225478509E+04 -0.48837E-02 -0.46113E-03 2554 0.341E-02 0.527E-01
RMM: 9 -0.162224387942E+04 0.10906E-01 -0.23496E-03 2502 0.286E-02 0.207E-01
RMM: 10 -0.162224371527E+04 0.16415E-03 -0.13062E-03 2488 0.222E-02 0.186E-01
RMM: 11 -0.162224364614E+04 0.69136E-04 -0.75646E-04 2471 0.173E-02 0.140E-01
RMM: 12 -0.162224310098E+04 0.54516E-03 -0.32512E-04 2430 0.115E-02 0.743E-02
RMM: 13 -0.162224300410E+04 0.96883E-04 -0.10776E-04 2301 0.668E-03 0.355E-02
RMM: 14 -0.162224298518E+04 0.18917E-04 -0.41759E-05 1719 0.359E-03 0.254E-02
RMM: 15 -0.162224297838E+04 0.67950E-05 -0.17277E-05 1478 0.243E-03
3421 T= 1497. E= -.14736335E+04 F= -.16222430E+04 E0= -.16221968E+04 EK= 0.55522E+02 SP= 0.93E+02 SK= 0.40E-01
Information: wavefunction orthogonal band 1207 0.8443
Information: wavefunction orthogonal band 1208 0.8803
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162240722476E+04 -0.16424E+00 -0.14507E+00 2421 0.855E-01 0.640E-01
RMM: 2 -0.162258093740E+04 -0.17371E+00 -0.41519E-01 2908 0.323E-01 0.174E+00
RMM: 3 -0.162255919581E+04 0.21742E-01 -0.65184E-02 2602 0.141E-01 0.203E+00
RMM: 4 -0.162311261919E+04 -0.55342E+00 -0.62087E-02 2586 0.119E-01 0.412E+00
RMM: 5 -0.162260918373E+04 0.50344E+00 -0.45448E-02 2566 0.112E-01 0.233E+00
RMM: 6 -0.162245641126E+04 0.15277E+00 -0.19716E-02 2500 0.856E-02 0.468E-01
RMM: 7 -0.162246197027E+04 -0.55590E-02 -0.10049E-02 2572 0.504E-02 0.486E-01
RMM: 8 -0.162245868807E+04 0.32822E-02 -0.54178E-03 2546 0.369E-02 0.465E-01
RMM: 9 -0.162245095253E+04 0.77355E-02 -0.24841E-03 2478 0.295E-02 0.242E-01
RMM: 10 -0.162245033608E+04 0.61645E-03 -0.13992E-03 2491 0.227E-02 0.168E-01
RMM: 11 -0.162245044712E+04 -0.11104E-03 -0.82358E-04 2495 0.174E-02 0.155E-01
RMM: 12 -0.162244981595E+04 0.63117E-03 -0.35742E-04 2452 0.119E-02 0.782E-02
RMM: 13 -0.162244964915E+04 0.16680E-03 -0.11533E-04 2296 0.726E-03 0.418E-02
RMM: 14 -0.162244963270E+04 0.16450E-04 -0.46067E-05 1777 0.415E-03 0.284E-02
RMM: 15 -0.162244962587E+04 0.68255E-05 -0.20146E-05 1507 0.272E-03
3422 T= 1510. E= -.14736624E+04 F= -.16224496E+04 E0= -.16224153E+04 EK= 0.56031E+02 SP= 0.93E+02 SK= 0.39E-01
Information: wavefunction orthogonal band 1210 0.8959
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162276600995E+04 -0.31638E+00 -0.14278E+00 2420 0.854E-01 0.635E-01
RMM: 2 -0.162290492541E+04 -0.13892E+00 -0.37559E-01 2893 0.323E-01 0.184E+00
RMM: 3 -0.162291437985E+04 -0.94544E-02 -0.62641E-02 2626 0.139E-01 0.207E+00
RMM: 4 -0.162355941250E+04 -0.64503E+00 -0.60362E-02 2583 0.117E-01 0.399E+00
RMM: 5 -0.162286692461E+04 0.69249E+00 -0.36104E-02 2534 0.104E-01 0.153E+00
RMM: 6 -0.162280987992E+04 0.57045E-01 -0.15264E-02 2508 0.724E-02 0.504E-01
RMM: 7 -0.162281034670E+04 -0.46678E-03 -0.68353E-03 2560 0.443E-02 0.390E-01
RMM: 8 -0.162281835351E+04 -0.80068E-02 -0.47277E-03 2552 0.343E-02 0.519E-01
RMM: 9 -0.162280584277E+04 0.12511E-01 -0.25369E-03 2510 0.287E-02 0.232E-01
RMM: 10 -0.162280525213E+04 0.59064E-03 -0.13022E-03 2482 0.222E-02 0.171E-01
RMM: 11 -0.162280530729E+04 -0.55157E-04 -0.72227E-04 2477 0.167E-02 0.148E-01
RMM: 12 -0.162280482203E+04 0.48525E-03 -0.31839E-04 2444 0.114E-02 0.766E-02
RMM: 13 -0.162280467054E+04 0.15149E-03 -0.10930E-04 2297 0.693E-03 0.346E-02
RMM: 14 -0.162280465315E+04 0.17389E-04 -0.39269E-05 1712 0.392E-03 0.219E-02
RMM: 15 -0.162280465016E+04 0.29885E-05 -0.16420E-05 1454 0.249E-03
3423 T= 1528. E= -.14736776E+04 F= -.16228047E+04 E0= -.16227809E+04 EK= 0.56697E+02 SP= 0.92E+02 SK= 0.35E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162300703807E+04 -0.20238E+00 -0.15160E+00 2421 0.874E-01 0.645E-01
RMM: 2 -0.162319467091E+04 -0.18763E+00 -0.40679E-01 2893 0.337E-01 0.244E+00
RMM: 3 -0.162310233857E+04 0.92332E-01 -0.63597E-02 2639 0.141E-01 0.155E+00
RMM: 4 -0.162312228415E+04 -0.19946E-01 -0.31823E-02 2548 0.999E-02 0.146E+00
RMM: 5 -0.162306737155E+04 0.54913E-01 -0.11583E-02 2470 0.646E-02 0.664E-01
RMM: 6 -0.162305844244E+04 0.89291E-02 -0.53374E-03 2626 0.363E-02 0.595E-01
RMM: 7 -0.162305620181E+04 0.22406E-02 -0.44820E-03 2561 0.364E-02 0.481E-01
RMM: 8 -0.162305639860E+04 -0.19678E-03 -0.39623E-03 2636 0.323E-02 0.395E-01
RMM: 9 -0.162305107516E+04 0.53234E-02 -0.28161E-03 2622 0.255E-02 0.225E-01
RMM: 10 -0.162304873590E+04 0.23393E-02 -0.12236E-03 2507 0.207E-02 0.168E-01
RMM: 11 -0.162304834172E+04 0.39417E-03 -0.50905E-04 2455 0.146E-02 0.913E-02
RMM: 12 -0.162304818893E+04 0.15279E-03 -0.16673E-04 2305 0.837E-03 0.563E-02
RMM: 13 -0.162304812237E+04 0.66559E-04 -0.50188E-05 1905 0.463E-03 0.245E-02
RMM: 14 -0.162304811358E+04 0.87882E-05 -0.20453E-05 1520 0.270E-03
3424 T= 1543. E= -.14736788E+04 F= -.16230481E+04 E0= -.16230275E+04 EK= 0.57242E+02 SP= 0.92E+02 SK= 0.28E-01
Information: wavefunction orthogonal band 1205 0.8979
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162309972015E+04 -0.51598E-01 -0.15498E+00 2421 0.883E-01 0.648E-01
RMM: 2 -0.162341489480E+04 -0.31517E+00 -0.43785E-01 2904 0.342E-01 0.321E+00
RMM: 3 -0.162318666383E+04 0.22823E+00 -0.68514E-02 2591 0.148E-01 0.144E+00
RMM: 4 -0.162328818861E+04 -0.10152E+00 -0.55565E-02 2560 0.120E-01 0.186E+00
RMM: 5 -0.162324017243E+04 0.48016E-01 -0.20967E-02 2474 0.835E-02 0.149E+00
RMM: 6 -0.162315072100E+04 0.89451E-01 -0.77930E-03 2502 0.485E-02 0.586E-01
RMM: 7 -0.162314611456E+04 0.46064E-02 -0.58670E-03 2550 0.413E-02 0.362E-01
RMM: 8 -0.162315769721E+04 -0.11583E-01 -0.51506E-03 2630 0.357E-02 0.535E-01
RMM: 9 -0.162314509180E+04 0.12605E-01 -0.32765E-03 2584 0.299E-02 0.278E-01
RMM: 10 -0.162314305498E+04 0.20368E-02 -0.14110E-03 2478 0.239E-02 0.154E-01
RMM: 11 -0.162314297205E+04 0.82932E-04 -0.61181E-04 2461 0.151E-02 0.998E-02
RMM: 12 -0.162314265956E+04 0.31249E-03 -0.23048E-04 2402 0.945E-03 0.610E-02
RMM: 13 -0.162314253660E+04 0.12296E-03 -0.80934E-05 2232 0.558E-03 0.283E-02
RMM: 14 -0.162314252306E+04 0.13538E-04 -0.29231E-05 1632 0.317E-03 0.216E-02
RMM: 15 -0.162314252070E+04 0.23593E-05 -0.11684E-05 1383 0.211E-03
3425 T= 1553. E= -.14736660E+04 F= -.16231425E+04 E0= -.16231199E+04 EK= 0.57614E+02 SP= 0.92E+02 SK= 0.20E-01
Information: wavefunction orthogonal band 1210 0.8722
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162313404033E+04 0.84827E-02 -0.15357E+00 2422 0.864E-01 0.638E-01
RMM: 2 -0.162319533426E+04 -0.61294E-01 -0.43333E-01 2933 0.333E-01 0.766E-01
RMM: 3 -0.162359040193E+04 -0.39507E+00 -0.73921E-02 2576 0.149E-01 0.368E+00
RMM: 4 -0.162374274279E+04 -0.15234E+00 -0.51043E-02 2508 0.124E-01 0.396E+00
RMM: 5 -0.162322393843E+04 0.51880E+00 -0.23805E-02 2488 0.931E-02 0.121E+00
RMM: 6 -0.162318541203E+04 0.38526E-01 -0.11756E-02 2508 0.632E-02 0.488E-01
RMM: 7 -0.162318212913E+04 0.32829E-02 -0.53710E-03 2525 0.417E-02 0.348E-01
RMM: 8 -0.162318617944E+04 -0.40503E-02 -0.33336E-03 2536 0.300E-02 0.364E-01
RMM: 9 -0.162318204431E+04 0.41351E-02 -0.20011E-03 2520 0.236E-02 0.301E-01
RMM: 10 -0.162317957647E+04 0.24678E-02 -0.13414E-03 2515 0.213E-02 0.174E-01
RMM: 11 -0.162317924432E+04 0.33215E-03 -0.72584E-04 2489 0.172E-02 0.118E-01
RMM: 12 -0.162317905937E+04 0.18496E-03 -0.30203E-04 2430 0.111E-02 0.739E-02
RMM: 13 -0.162317890505E+04 0.15432E-03 -0.97788E-05 2294 0.626E-03 0.312E-02
RMM: 14 -0.162317887963E+04 0.25422E-04 -0.33025E-05 1663 0.341E-03 0.190E-02
RMM: 15 -0.162317887645E+04 0.31826E-05 -0.11986E-05 1378 0.215E-03
3426 T= 1560. E= -.14736644E+04 F= -.16231789E+04 E0= -.16231527E+04 EK= 0.57867E+02 SP= 0.92E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 1210 0.8529
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162309739162E+04 0.81488E-01 -0.14470E+00 2420 0.842E-01 0.624E-01
RMM: 2 -0.162319092957E+04 -0.93538E-01 -0.40182E-01 2924 0.323E-01 0.132E+00
RMM: 3 -0.162329464439E+04 -0.10371E+00 -0.63291E-02 2624 0.139E-01 0.245E+00
RMM: 4 -0.162390826053E+04 -0.61362E+00 -0.55900E-02 2550 0.118E-01 0.429E+00
RMM: 5 -0.162318285126E+04 0.72541E+00 -0.32031E-02 2520 0.100E-01 0.134E+00
RMM: 6 -0.162314289437E+04 0.39957E-01 -0.12766E-02 2492 0.674E-02 0.443E-01
RMM: 7 -0.162314081953E+04 0.20748E-02 -0.47188E-03 2487 0.407E-02 0.428E-01
RMM: 8 -0.162314127320E+04 -0.45368E-03 -0.25250E-03 2509 0.293E-02 0.270E-01
RMM: 9 -0.162314502214E+04 -0.37489E-02 -0.23636E-03 2598 0.237E-02 0.345E-01
RMM: 10 -0.162313904725E+04 0.59749E-02 -0.14865E-03 2553 0.216E-02 0.168E-01
RMM: 11 -0.162313868699E+04 0.36026E-03 -0.60506E-04 2453 0.163E-02 0.829E-02
RMM: 12 -0.162313866935E+04 0.17634E-04 -0.22222E-04 2387 0.970E-03 0.644E-02
RMM: 13 -0.162313855107E+04 0.11828E-03 -0.84484E-05 2278 0.544E-03 0.343E-02
RMM: 14 -0.162313851410E+04 0.36970E-04 -0.30554E-05 1655 0.341E-03 0.196E-02
RMM: 15 -0.162313851204E+04 0.20613E-05 -0.11706E-05 1378 0.216E-03
3427 T= 1563. E= -.14736586E+04 F= -.16231385E+04 E0= -.16231085E+04 EK= 0.57992E+02 SP= 0.91E+02 SK= 0.56E-02
Information: wavefunction orthogonal band 1205 0.8793
Information: wavefunction orthogonal band 1209 0.8979
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162301112598E+04 0.12739E+00 -0.14053E+00 2420 0.839E-01 0.612E-01
RMM: 2 -0.162306734184E+04 -0.56216E-01 -0.37433E-01 2927 0.317E-01 0.744E-01
RMM: 3 -0.162337333142E+04 -0.30599E+00 -0.65484E-02 2593 0.139E-01 0.285E+00
RMM: 4 -0.162336124215E+04 0.12089E-01 -0.39699E-02 2480 0.113E-01 0.377E+00
RMM: 5 -0.162313095105E+04 0.23029E+00 -0.21306E-02 2496 0.857E-02 0.143E+00
RMM: 6 -0.162305563471E+04 0.75316E-01 -0.11128E-02 2504 0.637E-02 0.443E-01
RMM: 7 -0.162305199410E+04 0.36406E-02 -0.42892E-03 2472 0.399E-02 0.430E-01
RMM: 8 -0.162305296780E+04 -0.97370E-03 -0.24234E-03 2511 0.289E-02 0.335E-01
RMM: 9 -0.162305383263E+04 -0.86483E-03 -0.24235E-03 2610 0.246E-02 0.392E-01
RMM: 10 -0.162304974203E+04 0.40906E-02 -0.15183E-03 2547 0.228E-02 0.219E-01
RMM: 11 -0.162304931099E+04 0.43104E-03 -0.92073E-04 2532 0.183E-02 0.131E-01
RMM: 12 -0.162304891323E+04 0.39776E-03 -0.34135E-04 2439 0.119E-02 0.654E-02
RMM: 13 -0.162304880621E+04 0.10702E-03 -0.92545E-05 2271 0.634E-03 0.354E-02
RMM: 14 -0.162304878589E+04 0.20319E-04 -0.31348E-05 1647 0.336E-03 0.186E-02
RMM: 15 -0.162304878738E+04 -0.14947E-05 -0.12801E-05 1403 0.215E-03
3428 T= 1564. E= -.14736568E+04 F= -.16230488E+04 E0= -.16230166E+04 EK= 0.58003E+02 SP= 0.91E+02 SK= 0.16E-02
Information: wavefunction orthogonal band 1206 0.8948
Information: wavefunction orthogonal band 1207 0.8996
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162296609987E+04 0.82686E-01 -0.14338E+00 2421 0.849E-01 0.595E-01
RMM: 2 -0.162301771535E+04 -0.51615E-01 -0.37932E-01 2922 0.321E-01 0.642E-01
RMM: 3 -0.162347760962E+04 -0.45989E+00 -0.68654E-02 2614 0.142E-01 0.420E+00
RMM: 4 -0.162314806026E+04 0.32955E+00 -0.43096E-02 2510 0.116E-01 0.178E+00
RMM: 5 -0.162318071829E+04 -0.32658E-01 -0.24039E-02 2515 0.879E-02 0.190E+00
RMM: 6 -0.162301018808E+04 0.17053E+00 -0.10814E-02 2498 0.584E-02 0.458E-01
RMM: 7 -0.162300837255E+04 0.18155E-02 -0.67265E-03 2594 0.427E-02 0.383E-01
RMM: 8 -0.162300660652E+04 0.17660E-02 -0.23213E-03 2457 0.292E-02 0.290E-01
RMM: 9 -0.162301077839E+04 -0.41719E-02 -0.25543E-03 2601 0.254E-02 0.439E-01
RMM: 10 -0.162300526114E+04 0.55172E-02 -0.18027E-03 2590 0.231E-02 0.220E-01
RMM: 11 -0.162300481017E+04 0.45097E-03 -0.97506E-04 2514 0.193E-02 0.176E-01
RMM: 12 -0.162300428410E+04 0.52607E-03 -0.39198E-04 2447 0.132E-02 0.734E-02
RMM: 13 -0.162300420691E+04 0.77190E-04 -0.11231E-04 2303 0.720E-03 0.305E-02
RMM: 14 -0.162300419952E+04 0.73913E-05 -0.35353E-05 1696 0.361E-03
3429 T= 1564. E= -.14736479E+04 F= -.16230042E+04 E0= -.16229728E+04 EK= 0.58006E+02 SP= 0.91E+02 SK= 0.23E-04
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162306587393E+04 -0.61667E-01 -0.14295E+00 2421 0.853E-01 0.626E-01
RMM: 2 -0.162312907423E+04 -0.63200E-01 -0.37507E-01 2911 0.321E-01 0.902E-01
RMM: 3 -0.162345338054E+04 -0.32431E+00 -0.73357E-02 2595 0.147E-01 0.363E+00
RMM: 4 -0.162329627989E+04 0.15710E+00 -0.47574E-02 2548 0.114E-01 0.216E+00
RMM: 5 -0.162347983846E+04 -0.18356E+00 -0.37595E-02 2548 0.996E-02 0.313E+00
RMM: 6 -0.162311278483E+04 0.36705E+00 -0.20350E-02 2535 0.797E-02 0.715E-01
RMM: 7 -0.162310463014E+04 0.81547E-02 -0.87031E-03 2505 0.555E-02 0.327E-01
RMM: 8 -0.162312087186E+04 -0.16242E-01 -0.57214E-03 2540 0.387E-02 0.546E-01
RMM: 9 -0.162310488024E+04 0.15992E-01 -0.29240E-03 2514 0.292E-02 0.228E-01
RMM: 10 -0.162310356952E+04 0.13107E-02 -0.14087E-03 2482 0.232E-02 0.170E-01
RMM: 11 -0.162310345087E+04 0.11865E-03 -0.74060E-04 2456 0.179E-02 0.137E-01
RMM: 12 -0.162310321509E+04 0.23578E-03 -0.30425E-04 2408 0.116E-02 0.829E-02
RMM: 13 -0.162310314309E+04 0.72002E-04 -0.10669E-04 2280 0.668E-03 0.403E-02
RMM: 14 -0.162310312238E+04 0.20710E-04 -0.48089E-05 1784 0.390E-03 0.234E-02
RMM: 15 -0.162310311696E+04 0.54178E-05 -0.16695E-05 1453 0.254E-03
3430 T= 1566. E= -.14736501E+04 F= -.16231031E+04 E0= -.16230754E+04 EK= 0.58081E+02 SP= 0.91E+02 SK= 0.95E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162327899245E+04 -0.17587E+00 -0.15056E+00 2421 0.873E-01 0.644E-01
RMM: 2 -0.162336151143E+04 -0.82519E-01 -0.40336E-01 2929 0.328E-01 0.995E-01
RMM: 3 -0.162354008452E+04 -0.17857E+00 -0.67489E-02 2571 0.144E-01 0.231E+00
RMM: 4 -0.162348351993E+04 0.56565E-01 -0.35696E-02 2487 0.108E-01 0.226E+00
RMM: 5 -0.162343272998E+04 0.50790E-01 -0.19752E-02 2564 0.752E-02 0.221E+00
RMM: 6 -0.162333016564E+04 0.10256E+00 -0.13010E-02 2521 0.649E-02 0.574E-01
RMM: 7 -0.162332196242E+04 0.82032E-02 -0.49250E-03 2469 0.436E-02 0.330E-01
RMM: 8 -0.162332361061E+04 -0.16482E-02 -0.22060E-03 2468 0.281E-02 0.295E-01
RMM: 9 -0.162332577835E+04 -0.21677E-02 -0.25145E-03 2611 0.250E-02 0.338E-01
RMM: 10 -0.162332123328E+04 0.45451E-02 -0.19713E-03 2620 0.226E-02 0.181E-01
RMM: 11 -0.162332012639E+04 0.11069E-02 -0.81132E-04 2504 0.165E-02 0.122E-01
RMM: 12 -0.162331971789E+04 0.40849E-03 -0.28455E-04 2391 0.110E-02 0.675E-02
RMM: 13 -0.162331965539E+04 0.62503E-04 -0.77615E-05 2189 0.602E-03 0.306E-02
RMM: 14 -0.162331964947E+04 0.59248E-05 -0.30707E-05 1632 0.320E-03
3431 T= 1569. E= -.14736635E+04 F= -.16233196E+04 E0= -.16232973E+04 EK= 0.58199E+02 SP= 0.91E+02 SK= 0.46E-02
Information: wavefunction orthogonal band 1205 0.8830
Information: wavefunction orthogonal band 1208 0.8826
Information: wavefunction orthogonal band 1210 0.8931
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162347768781E+04 -0.15803E+00 -0.14733E+00 2420 0.867E-01 0.651E-01
RMM: 2 -0.162358825467E+04 -0.11057E+00 -0.39326E-01 2907 0.324E-01 0.141E+00
RMM: 3 -0.162367135106E+04 -0.83096E-01 -0.62775E-02 2600 0.140E-01 0.239E+00
RMM: 4 -0.162415279883E+04 -0.48145E+00 -0.61079E-02 2582 0.119E-01 0.383E+00
RMM: 5 -0.162360808536E+04 0.54471E+00 -0.38703E-02 2535 0.105E-01 0.173E+00
RMM: 6 -0.162352125495E+04 0.86830E-01 -0.17013E-02 2499 0.762E-02 0.485E-01
RMM: 7 -0.162352101941E+04 0.23555E-03 -0.73397E-03 2550 0.464E-02 0.386E-01
RMM: 8 -0.162352443784E+04 -0.34184E-02 -0.33034E-03 2489 0.326E-02 0.354E-01
RMM: 9 -0.162352165271E+04 0.27851E-02 -0.23133E-03 2528 0.250E-02 0.279E-01
RMM: 10 -0.162351771730E+04 0.39354E-02 -0.12899E-03 2486 0.223E-02 0.149E-01
RMM: 11 -0.162351765292E+04 0.64377E-04 -0.60639E-04 2454 0.163E-02 0.127E-01
RMM: 12 -0.162351745504E+04 0.19788E-03 -0.24333E-04 2352 0.105E-02 0.658E-02
RMM: 13 -0.162351738120E+04 0.73835E-04 -0.83883E-05 2250 0.595E-03 0.302E-02
RMM: 14 -0.162351737906E+04 0.21395E-05 -0.32713E-05 1649 0.325E-03
3432 T= 1570. E= -.14736770E+04 F= -.16235174E+04 E0= -.16235011E+04 EK= 0.58232E+02 SP= 0.92E+02 SK= 0.11E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162350574303E+04 0.11638E-01 -0.14947E+00 2422 0.869E-01 0.667E-01
RMM: 2 -0.162360832274E+04 -0.10258E+00 -0.40234E-01 2921 0.328E-01 0.161E+00
RMM: 3 -0.162371183860E+04 -0.10352E+00 -0.62188E-02 2578 0.141E-01 0.254E+00
RMM: 4 -0.162396620500E+04 -0.25437E+00 -0.50238E-02 2527 0.116E-01 0.310E+00
RMM: 5 -0.162358189962E+04 0.38431E+00 -0.24573E-02 2514 0.876E-02 0.868E-01
RMM: 6 -0.162356533414E+04 0.16565E-01 -0.11717E-02 2541 0.583E-02 0.580E-01
RMM: 7 -0.162354910045E+04 0.16234E-01 -0.51665E-03 2479 0.416E-02 0.348E-01
RMM: 8 -0.162354927863E+04 -0.17818E-03 -0.21735E-03 2474 0.285E-02 0.279E-01
RMM: 9 -0.162355238773E+04 -0.31091E-02 -0.21320E-03 2582 0.235E-02 0.362E-01
RMM: 10 -0.162354745202E+04 0.49357E-02 -0.15612E-03 2572 0.220E-02 0.189E-01
RMM: 11 -0.162354701677E+04 0.43525E-03 -0.64159E-04 2476 0.163E-02 0.121E-01
RMM: 12 -0.162354683208E+04 0.18469E-03 -0.25845E-04 2331 0.106E-02 0.593E-02
RMM: 13 -0.162354676777E+04 0.64309E-04 -0.75933E-05 2196 0.578E-03 0.285E-02
RMM: 14 -0.162354676627E+04 0.14949E-05 -0.29940E-05 1630 0.311E-03
3433 T= 1565. E= -.14736789E+04 F= -.16235468E+04 E0= -.16235361E+04 EK= 0.58043E+02 SP= 0.92E+02 SK= 0.21E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162335952017E+04 0.18725E+00 -0.15878E+00 2420 0.893E-01 0.653E-01
RMM: 2 -0.162341541850E+04 -0.55898E-01 -0.42787E-01 2931 0.337E-01 0.818E-01
RMM: 3 -0.162389869386E+04 -0.48328E+00 -0.78489E-02 2566 0.155E-01 0.419E+00
RMM: 4 -0.162373460329E+04 0.16409E+00 -0.52401E-02 2518 0.124E-01 0.314E+00
RMM: 5 -0.162345866987E+04 0.27593E+00 -0.22905E-02 2503 0.900E-02 0.966E-01
RMM: 6 -0.162341417078E+04 0.44499E-01 -0.11047E-02 2524 0.585E-02 0.520E-01
RMM: 7 -0.162340714231E+04 0.70285E-02 -0.62894E-03 2500 0.451E-02 0.354E-01
RMM: 8 -0.162340823577E+04 -0.10935E-02 -0.23642E-03 2467 0.293E-02 0.318E-01
RMM: 9 -0.162340821905E+04 0.16726E-04 -0.16863E-03 2536 0.212E-02 0.281E-01
RMM: 10 -0.162340429848E+04 0.39206E-02 -0.12996E-03 2538 0.214E-02 0.164E-01
RMM: 11 -0.162340409224E+04 0.20623E-03 -0.61462E-04 2455 0.165E-02 0.106E-01
RMM: 12 -0.162340398218E+04 0.11007E-03 -0.22878E-04 2322 0.102E-02 0.668E-02
RMM: 13 -0.162340390222E+04 0.79957E-04 -0.73494E-05 2160 0.550E-03 0.273E-02
RMM: 14 -0.162340389394E+04 0.82849E-05 -0.25843E-05 1592 0.298E-03
3434 T= 1554. E= -.14736583E+04 F= -.16234039E+04 E0= -.16233967E+04 EK= 0.57643E+02 SP= 0.92E+02 SK= 0.31E-01
Information: wavefunction orthogonal band 1209 0.8843
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162329325638E+04 0.11065E+00 -0.15889E+00 2420 0.892E-01 0.640E-01
RMM: 2 -0.162333940745E+04 -0.46151E-01 -0.44512E-01 2944 0.335E-01 0.437E-01
RMM: 3 -0.162404398861E+04 -0.70458E+00 -0.94342E-02 2584 0.161E-01 0.406E+00
RMM: 4 -0.162346684920E+04 0.57714E+00 -0.46222E-02 2457 0.123E-01 0.171E+00
RMM: 5 -0.162345543541E+04 0.11414E-01 -0.22092E-02 2594 0.803E-02 0.211E+00
RMM: 6 -0.162334681878E+04 0.10862E+00 -0.13448E-02 2505 0.635E-02 0.572E-01
RMM: 7 -0.162334235824E+04 0.44605E-02 -0.56740E-03 2497 0.456E-02 0.351E-01
RMM: 8 -0.162334278383E+04 -0.42560E-03 -0.18653E-03 2428 0.277E-02 0.283E-01
RMM: 9 -0.162334571839E+04 -0.29346E-02 -0.20648E-03 2577 0.226E-02 0.339E-01
RMM: 10 -0.162334127503E+04 0.44434E-02 -0.19450E-03 2622 0.237E-02 0.211E-01
RMM: 11 -0.162334016629E+04 0.11087E-02 -0.77050E-04 2468 0.181E-02 0.119E-01
RMM: 12 -0.162334010614E+04 0.60153E-04 -0.26794E-04 2349 0.109E-02 0.850E-02
RMM: 13 -0.162333999409E+04 0.11205E-03 -0.83206E-05 2233 0.616E-03 0.354E-02
RMM: 14 -0.162333997973E+04 0.14359E-04 -0.31087E-05 1649 0.323E-03 0.212E-02
RMM: 15 -0.162333997535E+04 0.43788E-05 -0.11727E-05 1386 0.209E-03
3435 T= 1544. E= -.14736413E+04 F= -.16233400E+04 E0= -.16233336E+04 EK= 0.57269E+02 SP= 0.92E+02 SK= 0.41E-01
Information: wavefunction orthogonal band 1208 0.8617
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162355627985E+04 -0.21630E+00 -0.15628E+00 2421 0.875E-01 0.617E-01
RMM: 2 -0.162366258016E+04 -0.10630E+00 -0.47140E-01 2935 0.335E-01 0.156E+00
RMM: 3 -0.162375976286E+04 -0.97183E-01 -0.64275E-02 2620 0.142E-01 0.245E+00
RMM: 4 -0.162398859627E+04 -0.22883E+00 -0.48466E-02 2615 0.108E-01 0.250E+00
RMM: 5 -0.162366674815E+04 0.32185E+00 -0.26160E-02 2521 0.868E-02 0.139E+00
RMM: 6 -0.162361298720E+04 0.53761E-01 -0.12948E-02 2522 0.633E-02 0.543E-01
RMM: 7 -0.162360640532E+04 0.65819E-02 -0.47925E-03 2504 0.410E-02 0.343E-01
RMM: 8 -0.162360625325E+04 0.15207E-03 -0.21121E-03 2465 0.278E-02 0.241E-01
RMM: 9 -0.162361322522E+04 -0.69720E-02 -0.25751E-03 2641 0.254E-02 0.379E-01
RMM: 10 -0.162360578007E+04 0.74452E-02 -0.17436E-03 2613 0.213E-02 0.189E-01
RMM: 11 -0.162360512027E+04 0.65980E-03 -0.64766E-04 2462 0.165E-02 0.102E-01
RMM: 12 -0.162360503893E+04 0.81338E-04 -0.24541E-04 2386 0.100E-02 0.593E-02
RMM: 13 -0.162360491938E+04 0.11956E-03 -0.81249E-05 2226 0.554E-03 0.300E-02
RMM: 14 -0.162360490316E+04 0.16220E-04 -0.26150E-05 1618 0.317E-03 0.194E-02
RMM: 15 -0.162360490023E+04 0.29265E-05 -0.11701E-05 1386 0.210E-03
3436 T= 1541. E= -.14736480E+04 F= -.16236049E+04 E0= -.16235972E+04 EK= 0.57161E+02 SP= 0.93E+02 SK= 0.51E-01
Information: wavefunction orthogonal band 1203 0.8744
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162407286047E+04 -0.46796E+00 -0.14764E+00 2421 0.863E-01 0.646E-01
RMM: 2 -0.162417101721E+04 -0.98157E-01 -0.42896E-01 2930 0.325E-01 0.120E+00
RMM: 3 -0.162430911200E+04 -0.13809E+00 -0.66792E-02 2591 0.144E-01 0.236E+00
RMM: 4 -0.162510661234E+04 -0.79750E+00 -0.69306E-02 2566 0.131E-01 0.584E+00
RMM: 5 -0.162413012382E+04 0.97649E+00 -0.36733E-02 2513 0.111E-01 0.739E-01
RMM: 6 -0.162412342634E+04 0.66975E-02 -0.12914E-02 2510 0.711E-02 0.466E-01
RMM: 7 -0.162413148231E+04 -0.80560E-02 -0.73069E-03 2530 0.442E-02 0.605E-01
RMM: 8 -0.162411852759E+04 0.12955E-01 -0.28015E-03 2457 0.323E-02 0.279E-01
RMM: 9 -0.162411777867E+04 0.74892E-03 -0.13052E-03 2466 0.227E-02 0.211E-01
RMM: 10 -0.162412178038E+04 -0.40017E-02 -0.16548E-03 2628 0.208E-02 0.279E-01
RMM: 11 -0.162411896923E+04 0.28111E-02 -0.14578E-03 2658 0.183E-02 0.202E-01
RMM: 12 -0.162411722387E+04 0.17454E-02 -0.50564E-04 2480 0.132E-02 0.786E-02
RMM: 13 -0.162411711411E+04 0.10976E-03 -0.12955E-04 2287 0.762E-03 0.388E-02
RMM: 14 -0.162411708437E+04 0.29741E-04 -0.40093E-05 1711 0.374E-03 0.188E-02
RMM: 15 -0.162411708320E+04 0.11711E-05 -0.16048E-05 1457 0.237E-03
3437 T= 1543. E= -.14736799E+04 F= -.16241171E+04 E0= -.16241080E+04 EK= 0.57237E+02 SP= 0.93E+02 SK= 0.62E-01
Information: wavefunction orthogonal band 1210 0.8712
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162442175280E+04 -0.30467E+00 -0.14772E+00 2420 0.883E-01 0.694E-01
RMM: 2 -0.162450479302E+04 -0.83040E-01 -0.40401E-01 2914 0.323E-01 0.949E-01
RMM: 3 -0.162481677462E+04 -0.31198E+00 -0.75876E-02 2595 0.149E-01 0.317E+00
RMM: 4 -0.162530560947E+04 -0.48883E+00 -0.66601E-02 2511 0.133E-01 0.508E+00
RMM: 5 -0.162456951997E+04 0.73609E+00 -0.40236E-02 2510 0.114E-01 0.181E+00
RMM: 6 -0.162446914679E+04 0.10037E+00 -0.17999E-02 2495 0.822E-02 0.537E-01
RMM: 7 -0.162447126943E+04 -0.21226E-02 -0.87864E-03 2559 0.499E-02 0.454E-01
RMM: 8 -0.162447145119E+04 -0.18176E-03 -0.36619E-03 2507 0.334E-02 0.365E-01
RMM: 9 -0.162446699385E+04 0.44573E-02 -0.22176E-03 2515 0.244E-02 0.269E-01
RMM: 10 -0.162446429848E+04 0.26954E-02 -0.13457E-03 2496 0.221E-02 0.170E-01
RMM: 11 -0.162446418443E+04 0.11404E-03 -0.72501E-04 2475 0.174E-02 0.139E-01
RMM: 12 -0.162446382441E+04 0.36003E-03 -0.34968E-04 2451 0.120E-02 0.963E-02
RMM: 13 -0.162446363430E+04 0.19011E-03 -0.11820E-04 2289 0.732E-03 0.385E-02
RMM: 14 -0.162446362960E+04 0.46980E-05 -0.52265E-05 1851 0.423E-03
3438 T= 1539. E= -.14737086E+04 F= -.16244636E+04 E0= -.16244540E+04 EK= 0.57110E+02 SP= 0.94E+02 SK= 0.74E-01
Information: wavefunction orthogonal band 1201 0.9000
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162423508474E+04 0.22855E+00 -0.15434E+00 2421 0.916E-01 0.745E-01
RMM: 2 -0.162431395749E+04 -0.78873E-01 -0.39367E-01 2898 0.330E-01 0.133E+00
RMM: 3 -0.162468244080E+04 -0.36848E+00 -0.73315E-02 2569 0.150E-01 0.394E+00
RMM: 4 -0.162483947359E+04 -0.15703E+00 -0.69511E-02 2502 0.142E-01 0.408E+00
RMM: 5 -0.162437528745E+04 0.46419E+00 -0.38546E-02 2519 0.110E-01 0.132E+00
RMM: 6 -0.162428854756E+04 0.86740E-01 -0.14992E-02 2498 0.721E-02 0.655E-01
RMM: 7 -0.162427826475E+04 0.10283E-01 -0.59207E-03 2473 0.471E-02 0.408E-01
RMM: 8 -0.162427634709E+04 0.19177E-02 -0.23075E-03 2445 0.301E-02 0.236E-01
RMM: 9 -0.162428542698E+04 -0.90799E-02 -0.26184E-03 2607 0.250E-02 0.383E-01
RMM: 10 -0.162427670373E+04 0.87232E-02 -0.21168E-03 2620 0.233E-02 0.185E-01
RMM: 11 -0.162427578004E+04 0.92369E-03 -0.73393E-04 2470 0.175E-02 0.105E-01
RMM: 12 -0.162427555796E+04 0.22208E-03 -0.26106E-04 2362 0.103E-02 0.796E-02
RMM: 13 -0.162427542102E+04 0.13694E-03 -0.90144E-05 2265 0.620E-03 0.350E-02
RMM: 14 -0.162427540357E+04 0.17446E-04 -0.31173E-05 1654 0.350E-03 0.232E-02
RMM: 15 -0.162427539731E+04 0.62658E-05 -0.12828E-05 1385 0.223E-03
3439 T= 1521. E= -.14737148E+04 F= -.16242754E+04 E0= -.16242653E+04 EK= 0.56437E+02 SP= 0.94E+02 SK= 0.83E-01
Information: wavefunction orthogonal band 1209 0.8996
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162347901934E+04 0.79638E+00 -0.16071E+00 2421 0.936E-01 0.689E-01
RMM: 2 -0.162360802712E+04 -0.12901E+00 -0.39512E-01 2904 0.338E-01 0.134E+00
RMM: 3 -0.162367949153E+04 -0.71464E-01 -0.69494E-02 2569 0.147E-01 0.202E+00
RMM: 4 -0.162432798536E+04 -0.64849E+00 -0.62225E-02 2529 0.130E-01 0.553E+00
RMM: 5 -0.162359157677E+04 0.73641E+00 -0.33397E-02 2486 0.107E-01 0.162E+00
RMM: 6 -0.162352850566E+04 0.63071E-01 -0.17306E-02 2492 0.819E-02 0.603E-01
RMM: 7 -0.162352224002E+04 0.62656E-02 -0.52645E-03 2447 0.456E-02 0.412E-01
RMM: 8 -0.162353228293E+04 -0.10043E-01 -0.44111E-03 2561 0.338E-02 0.448E-01
RMM: 9 -0.162352153640E+04 0.10747E-01 -0.26539E-03 2546 0.263E-02 0.257E-01
RMM: 10 -0.162351966366E+04 0.18727E-02 -0.14707E-03 2503 0.240E-02 0.191E-01
RMM: 11 -0.162351987830E+04 -0.21464E-03 -0.84709E-04 2476 0.186E-02 0.167E-01
RMM: 12 -0.162351925605E+04 0.62225E-03 -0.35649E-04 2421 0.122E-02 0.780E-02
RMM: 13 -0.162351913248E+04 0.12356E-03 -0.10008E-04 2274 0.691E-03 0.307E-02
RMM: 14 -0.162351913899E+04 -0.65129E-05 -0.43807E-05 1762 0.362E-03
3440 T= 1488. E= -.14736892E+04 F= -.16235191E+04 E0= -.16235074E+04 EK= 0.55216E+02 SP= 0.95E+02 SK= 0.85E-01
Information: wavefunction orthogonal band 1208 0.8719
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162254151541E+04 0.97762E+00 -0.16193E+00 2420 0.944E-01 0.680E-01
RMM: 2 -0.162271246408E+04 -0.17095E+00 -0.39000E-01 2880 0.342E-01 0.192E+00
RMM: 3 -0.162269748441E+04 0.14980E-01 -0.65756E-02 2631 0.143E-01 0.226E+00
RMM: 4 -0.162320236484E+04 -0.50488E+00 -0.63781E-02 2559 0.123E-01 0.389E+00
RMM: 5 -0.162273390451E+04 0.46846E+00 -0.48451E-02 2571 0.115E-01 0.185E+00
RMM: 6 -0.162258408490E+04 0.14982E+00 -0.19303E-02 2500 0.821E-02 0.413E-01
RMM: 7 -0.162259200116E+04 -0.79163E-02 -0.89642E-03 2565 0.483E-02 0.493E-01
RMM: 8 -0.162259846634E+04 -0.64652E-02 -0.58849E-03 2547 0.386E-02 0.575E-01
RMM: 9 -0.162258306296E+04 0.15403E-01 -0.30615E-03 2506 0.308E-02 0.241E-01
RMM: 10 -0.162258224501E+04 0.81795E-03 -0.15241E-03 2479 0.248E-02 0.201E-01
RMM: 11 -0.162258193994E+04 0.30508E-03 -0.70597E-04 2454 0.176E-02 0.156E-01
RMM: 12 -0.162258163116E+04 0.30878E-03 -0.27542E-04 2340 0.113E-02 0.647E-02
RMM: 13 -0.162258156750E+04 0.63659E-04 -0.93031E-05 2259 0.646E-03 0.307E-02
RMM: 14 -0.162258156053E+04 0.69745E-05 -0.36752E-05 1674 0.358E-03
3441 T= 1452. E= -.14736504E+04 F= -.16225816E+04 E0= -.16225689E+04 EK= 0.53849E+02 SP= 0.95E+02 SK= 0.76E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162198969012E+04 0.59188E+00 -0.16683E+00 2420 0.951E-01 0.676E-01
RMM: 2 -0.162209775442E+04 -0.10806E+00 -0.41394E-01 2904 0.347E-01 0.146E+00
RMM: 3 -0.162222509399E+04 -0.12734E+00 -0.67524E-02 2602 0.146E-01 0.273E+00
RMM: 4 -0.162265341043E+04 -0.42832E+00 -0.68788E-02 2534 0.134E-01 0.422E+00
RMM: 5 -0.162212168830E+04 0.53172E+00 -0.36727E-02 2523 0.107E-01 0.116E+00
RMM: 6 -0.162205242350E+04 0.69265E-01 -0.16375E-02 2518 0.721E-02 0.660E-01
RMM: 7 -0.162203534905E+04 0.17074E-01 -0.64601E-03 2484 0.475E-02 0.367E-01
RMM: 8 -0.162203509275E+04 0.25629E-03 -0.26613E-03 2444 0.320E-02 0.329E-01
RMM: 9 -0.162204018118E+04 -0.50884E-02 -0.28101E-03 2595 0.271E-02 0.434E-01
RMM: 10 -0.162203344052E+04 0.67407E-02 -0.18948E-03 2564 0.242E-02 0.207E-01
RMM: 11 -0.162203306917E+04 0.37135E-03 -0.78332E-04 2479 0.180E-02 0.148E-01
RMM: 12 -0.162203275837E+04 0.31080E-03 -0.31434E-04 2378 0.117E-02 0.743E-02
RMM: 13 -0.162203266251E+04 0.95860E-04 -0.10827E-04 2288 0.676E-03 0.395E-02
RMM: 14 -0.162203264903E+04 0.13484E-04 -0.37620E-05 1701 0.374E-03 0.280E-02
RMM: 15 -0.162203263441E+04 0.14616E-04 -0.16770E-05 1444 0.249E-03 0.155E-02
RMM: 16 -0.162203263303E+04 0.13833E-05 -0.73449E-06 1373 0.168E-03
3442 T= 1426. E= -.14736189E+04 F= -.16220326E+04 E0= -.16220208E+04 EK= 0.52915E+02 SP= 0.95E+02 SK= 0.58E-01
Information: wavefunction orthogonal band 1206 0.8815
Information: wavefunction orthogonal band 1210 0.8675
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162223386275E+04 -0.20123E+00 -0.15970E+00 2420 0.926E-01 0.629E-01
RMM: 2 -0.162245640353E+04 -0.22254E+00 -0.40101E-01 2899 0.338E-01 0.272E+00
RMM: 3 -0.162231370217E+04 0.14270E+00 -0.62998E-02 2629 0.141E-01 0.139E+00
RMM: 4 -0.162232742761E+04 -0.13725E-01 -0.22547E-02 2582 0.893E-02 0.102E+00
RMM: 5 -0.162232727998E+04 0.14763E-03 -0.10650E-02 2535 0.546E-02 0.113E+00
RMM: 6 -0.162228604546E+04 0.41235E-01 -0.78777E-03 2516 0.493E-02 0.551E-01
RMM: 7 -0.162227948561E+04 0.65599E-02 -0.44625E-03 2532 0.357E-02 0.387E-01
RMM: 8 -0.162227733269E+04 0.21529E-02 -0.31481E-03 2540 0.320E-02 0.360E-01
RMM: 9 -0.162228151801E+04 -0.41853E-02 -0.28556E-03 2597 0.287E-02 0.425E-01
RMM: 10 -0.162227502502E+04 0.64930E-02 -0.16232E-03 2555 0.225E-02 0.194E-01
RMM: 11 -0.162227441147E+04 0.61355E-03 -0.57573E-04 2448 0.152E-02 0.121E-01
RMM: 12 -0.162227404839E+04 0.36308E-03 -0.20335E-04 2318 0.932E-03 0.467E-02
RMM: 13 -0.162227400758E+04 0.40804E-04 -0.52055E-05 1924 0.477E-03 0.255E-02
RMM: 14 -0.162227400623E+04 0.13575E-05 -0.22461E-05 1547 0.271E-03
3443 T= 1424. E= -.14736169E+04 F= -.16222740E+04 E0= -.16222637E+04 EK= 0.52811E+02 SP= 0.96E+02 SK= 0.40E-01
Information: wavefunction orthogonal band 1202 0.8373
Information: wavefunction orthogonal band 1209 0.8956
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162325983793E+04 -0.98583E+00 -0.14419E+00 2420 0.889E-01 0.627E-01
RMM: 2 -0.162329248899E+04 -0.32651E-01 -0.33846E-01 2904 0.316E-01 0.382E-01
RMM: 3 -0.162411770984E+04 -0.82522E+00 -0.89308E-02 2573 0.156E-01 0.429E+00
RMM: 4 -0.162337612688E+04 0.74158E+00 -0.38843E-02 2450 0.116E-01 0.204E+00
RMM: 5 -0.162337968788E+04 -0.35610E-02 -0.19486E-02 2568 0.778E-02 0.155E+00
RMM: 6 -0.162330641394E+04 0.73274E-01 -0.10391E-02 2520 0.557E-02 0.510E-01
RMM: 7 -0.162330018258E+04 0.62314E-02 -0.51257E-03 2490 0.421E-02 0.453E-01
RMM: 8 -0.162329932128E+04 0.86130E-03 -0.26759E-03 2486 0.300E-02 0.378E-01
RMM: 9 -0.162329750206E+04 0.18192E-02 -0.19039E-03 2534 0.234E-02 0.308E-01
RMM: 10 -0.162329541475E+04 0.20873E-02 -0.15179E-03 2547 0.227E-02 0.171E-01
RMM: 11 -0.162329513191E+04 0.28285E-03 -0.79594E-04 2500 0.174E-02 0.149E-01
RMM: 12 -0.162329461031E+04 0.52160E-03 -0.27411E-04 2380 0.109E-02 0.639E-02
RMM: 13 -0.162329455131E+04 0.59002E-04 -0.82686E-05 2235 0.592E-03 0.326E-02
RMM: 14 -0.162329453682E+04 0.14482E-04 -0.31912E-05 1643 0.319E-03 0.198E-02
RMM: 15 -0.162329453394E+04 0.28804E-05 -0.11092E-05 1376 0.201E-03
3444 T= 1442. E= -.14736537E+04 F= -.16232945E+04 E0= -.16232847E+04 EK= 0.53512E+02 SP= 0.96E+02 SK= 0.27E-01
Information: wavefunction orthogonal band 1203 0.8953
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162462947442E+04 -0.13349E+01 -0.14324E+00 2420 0.880E-01 0.649E-01
RMM: 2 -0.162479447773E+04 -0.16500E+00 -0.34160E-01 2877 0.319E-01 0.205E+00
RMM: 3 -0.162475068736E+04 0.43790E-01 -0.59143E-02 2637 0.135E-01 0.198E+00
RMM: 4 -0.162502610271E+04 -0.27542E+00 -0.56467E-02 2564 0.116E-01 0.255E+00
RMM: 5 -0.162486591883E+04 0.16018E+00 -0.36925E-02 2559 0.979E-02 0.215E+00
RMM: 6 -0.162467440531E+04 0.19151E+00 -0.17897E-02 2525 0.757E-02 0.603E-01
RMM: 7 -0.162466599692E+04 0.84084E-02 -0.73721E-03 2544 0.472E-02 0.317E-01
RMM: 8 -0.162467658965E+04 -0.10593E-01 -0.42713E-03 2527 0.347E-02 0.532E-01
RMM: 9 -0.162466643766E+04 0.10152E-01 -0.28865E-03 2534 0.289E-02 0.326E-01
RMM: 10 -0.162466536448E+04 0.10732E-02 -0.16529E-03 2512 0.247E-02 0.230E-01
RMM: 11 -0.162466476640E+04 0.59808E-03 -0.86215E-04 2483 0.184E-02 0.145E-01
RMM: 12 -0.162466430085E+04 0.46555E-03 -0.34582E-04 2411 0.123E-02 0.630E-02
RMM: 13 -0.162466421171E+04 0.89145E-04 -0.84226E-05 2251 0.641E-03 0.245E-02
RMM: 14 -0.162466421833E+04 -0.66200E-05 -0.36673E-05 1679 0.329E-03
3445 T= 1472. E= -.14736909E+04 F= -.16246642E+04 E0= -.16246545E+04 EK= 0.54608E+02 SP= 0.96E+02 SK= 0.19E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162591280898E+04 -0.12486E+01 -0.15495E+00 2421 0.914E-01 0.699E-01
RMM: 2 -0.162600746862E+04 -0.94660E-01 -0.35169E-01 2876 0.330E-01 0.138E+00
RMM: 3 -0.162617573062E+04 -0.16826E+00 -0.66836E-02 2635 0.142E-01 0.306E+00
RMM: 4 -0.162623004838E+04 -0.54318E-01 -0.59134E-02 2512 0.128E-01 0.266E+00
RMM: 5 -0.162620023108E+04 0.29817E-01 -0.35986E-02 2542 0.100E-01 0.214E+00
RMM: 6 -0.162595624920E+04 0.24398E+00 -0.15517E-02 2505 0.713E-02 0.520E-01
RMM: 7 -0.162595496962E+04 0.12796E-02 -0.76917E-03 2550 0.483E-02 0.413E-01
RMM: 8 -0.162596284691E+04 -0.78773E-02 -0.52860E-03 2554 0.369E-02 0.625E-01
RMM: 9 -0.162595087217E+04 0.11975E-01 -0.29817E-03 2528 0.303E-02 0.281E-01
RMM: 10 -0.162595003217E+04 0.84000E-03 -0.16739E-03 2506 0.248E-02 0.247E-01
RMM: 11 -0.162594937681E+04 0.65536E-03 -0.91048E-04 2478 0.194E-02 0.159E-01
RMM: 12 -0.162594900853E+04 0.36828E-03 -0.36519E-04 2399 0.131E-02 0.594E-02
RMM: 13 -0.162594897114E+04 0.37390E-04 -0.95012E-05 2264 0.650E-03 0.324E-02
RMM: 14 -0.162594896237E+04 0.87724E-05 -0.34664E-05 1668 0.341E-03
3446 T= 1500. E= -.14737071E+04 F= -.16259490E+04 E0= -.16259390E+04 EK= 0.55661E+02 SP= 0.97E+02 SK= 0.17E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162691002654E+04 -0.96106E+00 -0.16373E+00 2421 0.934E-01 0.737E-01
RMM: 2 -0.162695929782E+04 -0.49271E-01 -0.38273E-01 2903 0.339E-01 0.765E-01
RMM: 3 -0.162777882823E+04 -0.81953E+00 -0.99329E-02 2548 0.171E-01 0.513E+00
RMM: 4 -0.162733862649E+04 0.44020E+00 -0.59981E-02 2516 0.134E-01 0.297E+00
RMM: 5 -0.162705602977E+04 0.28260E+00 -0.27539E-02 2513 0.967E-02 0.191E+00
RMM: 6 -0.162697645073E+04 0.79579E-01 -0.18773E-02 2530 0.752E-02 0.755E-01
RMM: 7 -0.162695116240E+04 0.25288E-01 -0.69774E-03 2481 0.506E-02 0.376E-01
RMM: 8 -0.162695122901E+04 -0.66609E-04 -0.26398E-03 2445 0.318E-02 0.322E-01
RMM: 9 -0.162695489996E+04 -0.36710E-02 -0.23636E-03 2558 0.259E-02 0.411E-01
RMM: 10 -0.162695189690E+04 0.30031E-02 -0.24228E-03 2646 0.252E-02 0.259E-01
RMM: 11 -0.162695043217E+04 0.14647E-02 -0.13299E-03 2550 0.207E-02 0.162E-01
RMM: 12 -0.162694966323E+04 0.76893E-03 -0.51473E-04 2476 0.138E-02 0.931E-02
RMM: 13 -0.162694944066E+04 0.22257E-03 -0.14893E-04 2315 0.807E-03 0.521E-02
RMM: 14 -0.162694941254E+04 0.28119E-04 -0.46643E-05 1836 0.431E-03 0.326E-02
RMM: 15 -0.162694939559E+04 0.16952E-04 -0.22485E-05 1538 0.286E-03 0.172E-02
RMM: 16 -0.162694939254E+04 0.30471E-05 -0.82279E-06 1375 0.185E-03
3447 T= 1521. E= -.14737114E+04 F= -.16269494E+04 E0= -.16269380E+04 EK= 0.56437E+02 SP= 0.97E+02 SK= 0.19E-01
Information: wavefunction orthogonal band 1206 0.8771
Information: wavefunction orthogonal band 1209 0.8954
Information: wavefunction orthogonal band 1210 0.8437
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162750820821E+04 -0.55881E+00 -0.15362E+00 2422 0.909E-01 0.712E-01
RMM: 2 -0.162756375669E+04 -0.55548E-01 -0.37266E-01 2892 0.330E-01 0.791E-01
RMM: 3 -0.162830146187E+04 -0.73771E+00 -0.85313E-02 2575 0.157E-01 0.510E+00
RMM: 4 -0.162794812980E+04 0.35333E+00 -0.59261E-02 2485 0.138E-01 0.338E+00
RMM: 5 -0.162766169136E+04 0.28644E+00 -0.30120E-02 2509 0.102E-01 0.174E+00
RMM: 6 -0.162755939114E+04 0.10230E+00 -0.16281E-02 2507 0.732E-02 0.623E-01
RMM: 7 -0.162754878681E+04 0.10604E-01 -0.50678E-03 2452 0.463E-02 0.379E-01
RMM: 8 -0.162755127514E+04 -0.24883E-02 -0.32616E-03 2551 0.310E-02 0.356E-01
RMM: 9 -0.162755080811E+04 0.46702E-03 -0.22167E-03 2545 0.239E-02 0.366E-01
RMM: 10 -0.162754720131E+04 0.36068E-02 -0.13492E-03 2526 0.217E-02 0.185E-01
RMM: 11 -0.162754752695E+04 -0.32564E-03 -0.92871E-04 2537 0.188E-02 0.167E-01
RMM: 12 -0.162754699041E+04 0.53654E-03 -0.51555E-04 2509 0.135E-02 0.983E-02
RMM: 13 -0.162754678566E+04 0.20475E-03 -0.15442E-04 2333 0.823E-03 0.430E-02
RMM: 14 -0.162754676518E+04 0.20480E-04 -0.53895E-05 1955 0.430E-03 0.299E-02
RMM: 15 -0.162754674285E+04 0.22336E-04 -0.25229E-05 1581 0.279E-03 0.223E-02
RMM: 16 -0.162754673311E+04 0.97340E-05 -0.94411E-06 1375 0.198E-03
3448 T= 1530. E= -.14737300E+04 F= -.16275467E+04 E0= -.16275310E+04 EK= 0.56774E+02 SP= 0.97E+02 SK= 0.23E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162749741795E+04 0.49325E-01 -0.15020E+00 2422 0.900E-01 0.694E-01
RMM: 2 -0.162769109795E+04 -0.19368E+00 -0.37147E-01 2886 0.330E-01 0.230E+00
RMM: 3 -0.162762586835E+04 0.65230E-01 -0.62777E-02 2613 0.141E-01 0.204E+00
RMM: 4 -0.162838496093E+04 -0.75909E+00 -0.77171E-02 2558 0.134E-01 0.442E+00
RMM: 5 -0.162763302003E+04 0.75194E+00 -0.44700E-02 2549 0.113E-01 0.145E+00
RMM: 6 -0.162754167645E+04 0.91344E-01 -0.14873E-02 2486 0.737E-02 0.442E-01
RMM: 7 -0.162754163836E+04 0.38086E-04 -0.84427E-03 2591 0.454E-02 0.424E-01
RMM: 8 -0.162754896629E+04 -0.73279E-02 -0.51544E-03 2536 0.364E-02 0.612E-01
RMM: 9 -0.162753578676E+04 0.13180E-01 -0.22445E-03 2479 0.281E-02 0.241E-01
RMM: 10 -0.162753556953E+04 0.21723E-03 -0.13469E-03 2502 0.226E-02 0.183E-01
RMM: 11 -0.162753537214E+04 0.19739E-03 -0.71550E-04 2472 0.176E-02 0.153E-01
RMM: 12 -0.162753510285E+04 0.26929E-03 -0.33189E-04 2399 0.121E-02 0.703E-02
RMM: 13 -0.162753502676E+04 0.76096E-04 -0.10130E-04 2288 0.682E-03 0.311E-02
RMM: 14 -0.162753501720E+04 0.95599E-05 -0.41430E-05 1724 0.363E-03
3449 T= 1523. E= -.14737331E+04 F= -.16275350E+04 E0= -.16275133E+04 EK= 0.56489E+02 SP= 0.97E+02 SK= 0.28E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162685373793E+04 0.68129E+00 -0.15628E+00 2420 0.910E-01 0.663E-01
RMM: 2 -0.162703266758E+04 -0.17893E+00 -0.38933E-01 2889 0.340E-01 0.214E+00
RMM: 3 -0.162699505965E+04 0.37608E-01 -0.64285E-02 2640 0.141E-01 0.215E+00
RMM: 4 -0.162707007986E+04 -0.75020E-01 -0.57971E-02 2553 0.122E-01 0.180E+00
RMM: 5 -0.162698930323E+04 0.80777E-01 -0.23017E-02 2481 0.872E-02 0.146E+00
RMM: 6 -0.162690908885E+04 0.80214E-01 -0.89305E-03 2511 0.509E-02 0.782E-01
RMM: 7 -0.162689523423E+04 0.13855E-01 -0.61666E-03 2542 0.443E-02 0.316E-01
RMM: 8 -0.162690965815E+04 -0.14424E-01 -0.51731E-03 2608 0.353E-02 0.629E-01
RMM: 9 -0.162689421755E+04 0.15441E-01 -0.26828E-03 2512 0.295E-02 0.259E-01
RMM: 10 -0.162689416664E+04 0.50907E-04 -0.15800E-03 2531 0.235E-02 0.211E-01
RMM: 11 -0.162689354357E+04 0.62308E-03 -0.78996E-04 2488 0.174E-02 0.120E-01
RMM: 12 -0.162689325510E+04 0.28847E-03 -0.32495E-04 2444 0.114E-02 0.623E-02
RMM: 13 -0.162689315959E+04 0.95503E-04 -0.10243E-04 2295 0.636E-03 0.414E-02
RMM: 14 -0.162689312147E+04 0.38120E-04 -0.40426E-05 1718 0.377E-03 0.203E-02
RMM: 15 -0.162689311562E+04 0.58501E-05 -0.15216E-05 1406 0.240E-03
3450 T= 1498. E= -.14737073E+04 F= -.16268931E+04 E0= -.16268666E+04 EK= 0.55585E+02 SP= 0.98E+02 SK= 0.30E-01
Information: wavefunction orthogonal band 1207 0.8970
Information: wavefunction orthogonal band 1208 0.8820
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162591443185E+04 0.97869E+00 -0.16294E+00 2422 0.918E-01 0.645E-01
RMM: 2 -0.162601406570E+04 -0.99634E-01 -0.42089E-01 2904 0.344E-01 0.159E+00
RMM: 3 -0.162609357832E+04 -0.79513E-01 -0.63012E-02 2643 0.140E-01 0.240E+00
RMM: 4 -0.162640781770E+04 -0.31424E+00 -0.49884E-02 2501 0.121E-01 0.371E+00
RMM: 5 -0.162600740600E+04 0.40041E+00 -0.25316E-02 2505 0.921E-02 0.951E-01
RMM: 6 -0.162596570379E+04 0.41702E-01 -0.97380E-03 2497 0.598E-02 0.500E-01
RMM: 7 -0.162596138355E+04 0.43202E-02 -0.50177E-03 2497 0.419E-02 0.411E-01
RMM: 8 -0.162596729819E+04 -0.59146E-02 -0.36930E-03 2554 0.326E-02 0.399E-01
RMM: 9 -0.162596363214E+04 0.36660E-02 -0.28722E-03 2578 0.269E-02 0.361E-01
RMM: 10 -0.162595878711E+04 0.48450E-02 -0.16842E-03 2525 0.247E-02 0.193E-01
RMM: 11 -0.162595857072E+04 0.21639E-03 -0.77570E-04 2462 0.179E-02 0.126E-01
RMM: 12 -0.162595831685E+04 0.25387E-03 -0.30866E-04 2423 0.113E-02 0.851E-02
RMM: 13 -0.162595809944E+04 0.21740E-03 -0.88459E-05 2267 0.634E-03 0.303E-02
RMM: 14 -0.162595809304E+04 0.64034E-05 -0.30331E-05 1639 0.323E-03
3451 T= 1467. E= -.14736647E+04 F= -.16259581E+04 E0= -.16259294E+04 EK= 0.54411E+02 SP= 0.98E+02 SK= 0.26E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162528340309E+04 0.67470E+00 -0.16027E+00 2422 0.908E-01 0.643E-01
RMM: 2 -0.162534584756E+04 -0.62444E-01 -0.42664E-01 2939 0.337E-01 0.103E+00
RMM: 3 -0.162568534170E+04 -0.33949E+00 -0.67330E-02 2598 0.144E-01 0.381E+00
RMM: 4 -0.162543568637E+04 0.24966E+00 -0.32378E-02 2511 0.105E-01 0.137E+00
RMM: 5 -0.162538284323E+04 0.52843E-01 -0.13911E-02 2538 0.679E-02 0.149E+00
RMM: 6 -0.162533816490E+04 0.44678E-01 -0.95346E-03 2501 0.558E-02 0.599E-01
RMM: 7 -0.162533309294E+04 0.50720E-02 -0.49159E-03 2512 0.406E-02 0.448E-01
RMM: 8 -0.162532923388E+04 0.38591E-02 -0.25301E-03 2471 0.302E-02 0.241E-01
RMM: 9 -0.162533812992E+04 -0.88960E-02 -0.29958E-03 2632 0.274E-02 0.414E-01
RMM: 10 -0.162532878307E+04 0.93468E-02 -0.17888E-03 2577 0.217E-02 0.201E-01
RMM: 11 -0.162532815233E+04 0.63074E-03 -0.80841E-04 2496 0.177E-02 0.130E-01
RMM: 12 -0.162532785442E+04 0.29790E-03 -0.31418E-04 2393 0.111E-02 0.666E-02
RMM: 13 -0.162532769720E+04 0.15723E-03 -0.93461E-05 2277 0.614E-03 0.381E-02
RMM: 14 -0.162532766850E+04 0.28691E-04 -0.30072E-05 1630 0.331E-03 0.225E-02
RMM: 15 -0.162532766312E+04 0.53898E-05 -0.10849E-05 1373 0.199E-03
3452 T= 1444. E= -.14736139E+04 F= -.16253277E+04 E0= -.16252977E+04 EK= 0.53584E+02 SP= 0.98E+02 SK= 0.19E-01
Information: wavefunction orthogonal band 1204 0.8955
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162554742239E+04 -0.21975E+00 -0.14594E+00 2422 0.863E-01 0.594E-01
RMM: 2 -0.162561574825E+04 -0.68326E-01 -0.39610E-01 2946 0.320E-01 0.109E+00
RMM: 3 -0.162578092495E+04 -0.16518E+00 -0.58014E-02 2635 0.133E-01 0.287E+00
RMM: 4 -0.162595200533E+04 -0.17108E+00 -0.36900E-02 2526 0.103E-01 0.271E+00
RMM: 5 -0.162561845830E+04 0.33355E+00 -0.18065E-02 2489 0.783E-02 0.103E+00
RMM: 6 -0.162559605549E+04 0.22403E-01 -0.95011E-03 2511 0.567E-02 0.479E-01
RMM: 7 -0.162559178889E+04 0.42666E-02 -0.47368E-03 2506 0.396E-02 0.413E-01
RMM: 8 -0.162559288746E+04 -0.10986E-02 -0.24545E-03 2492 0.295E-02 0.370E-01
RMM: 9 -0.162559325950E+04 -0.37204E-03 -0.22176E-03 2584 0.244E-02 0.331E-01
RMM: 10 -0.162559063703E+04 0.26225E-02 -0.18826E-03 2614 0.229E-02 0.231E-01
RMM: 11 -0.162558888396E+04 0.17531E-02 -0.76810E-04 2484 0.172E-02 0.125E-01
RMM: 12 -0.162558861117E+04 0.27279E-03 -0.24959E-04 2328 0.105E-02 0.633E-02
RMM: 13 -0.162558853923E+04 0.71939E-04 -0.68516E-05 2129 0.563E-03 0.196E-02
RMM: 14 -0.162558853743E+04 0.17959E-05 -0.22562E-05 1549 0.271E-03
3453 T= 1446. E= -.14736017E+04 F= -.16255885E+04 E0= -.16255566E+04 EK= 0.53661E+02 SP= 0.98E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 1200 0.8939
Information: wavefunction orthogonal band 1202 0.8977
Information: wavefunction orthogonal band 1206 0.8924
Information: wavefunction orthogonal band 1208 0.8392
Information: wavefunction orthogonal band 1209 0.8838
Information: wavefunction orthogonal band 1210 0.8964
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162680926149E+04 -0.12207E+01 -0.11969E+00 2420 0.794E-01 0.583E-01
RMM: 2 -0.162684174268E+04 -0.32481E-01 -0.31936E-01 2930 0.290E-01 0.458E-01
RMM: 3 -0.162757876481E+04 -0.73702E+00 -0.74020E-02 2565 0.146E-01 0.532E+00
RMM: 4 -0.162693600813E+04 0.64276E+00 -0.38601E-02 2478 0.115E-01 0.197E+00
RMM: 5 -0.162692978335E+04 0.62248E-02 -0.20558E-02 2507 0.873E-02 0.137E+00
RMM: 6 -0.162685124039E+04 0.78543E-01 -0.81255E-03 2533 0.490E-02 0.482E-01
RMM: 7 -0.162684664213E+04 0.45983E-02 -0.57408E-03 2543 0.416E-02 0.402E-01
RMM: 8 -0.162685040172E+04 -0.37596E-02 -0.29646E-03 2515 0.295E-02 0.388E-01
RMM: 9 -0.162684375969E+04 0.66420E-02 -0.17636E-03 2516 0.224E-02 0.251E-01
RMM: 10 -0.162684201667E+04 0.17430E-02 -0.10586E-03 2497 0.200E-02 0.179E-01
RMM: 11 -0.162684200776E+04 0.89107E-05 -0.64635E-04 2483 0.162E-02 0.158E-01
RMM: 12 -0.162684158362E+04 0.42414E-03 -0.26502E-04 2345 0.112E-02 0.563E-02
RMM: 13 -0.162684155552E+04 0.28098E-04 -0.76186E-05 2181 0.566E-03 0.333E-02
RMM: 14 -0.162684154621E+04 0.93059E-05 -0.25636E-05 1585 0.301E-03
3454 T= 1475. E= -.14736383E+04 F= -.16268415E+04 E0= -.16268073E+04 EK= 0.54727E+02 SP= 0.98E+02 SK= 0.74E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162861684778E+04 -0.17753E+01 -0.11705E+00 2420 0.803E-01 0.656E-01
RMM: 2 -0.162884212607E+04 -0.22528E+00 -0.28866E-01 2855 0.289E-01 0.287E+00
RMM: 3 -0.162870471789E+04 0.13741E+00 -0.53004E-02 2574 0.130E-01 0.167E+00
RMM: 4 -0.162878017687E+04 -0.75459E-01 -0.40746E-02 2598 0.102E-01 0.147E+00
RMM: 5 -0.162881144093E+04 -0.31264E-01 -0.20978E-02 2523 0.733E-02 0.206E+00
RMM: 6 -0.162865102859E+04 0.16041E+00 -0.12035E-02 2529 0.605E-02 0.689E-01
RMM: 7 -0.162864588076E+04 0.51478E-02 -0.49999E-03 2486 0.437E-02 0.330E-01
RMM: 8 -0.162864500650E+04 0.87426E-03 -0.20795E-03 2468 0.276E-02 0.224E-01
RMM: 9 -0.162864573986E+04 -0.73336E-03 -0.14911E-03 2515 0.236E-02 0.242E-01
RMM: 10 -0.162864622167E+04 -0.48181E-03 -0.10825E-03 2539 0.185E-02 0.225E-01
RMM: 11 -0.162864592181E+04 0.29986E-03 -0.88268E-04 2585 0.149E-02 0.157E-01
RMM: 12 -0.162864432481E+04 0.15970E-02 -0.31230E-04 2404 0.104E-02 0.571E-02
RMM: 13 -0.162864425932E+04 0.65481E-04 -0.78175E-05 2185 0.587E-03 0.297E-02
RMM: 14 -0.162864424484E+04 0.14484E-04 -0.34099E-05 1643 0.324E-03 0.240E-02
RMM: 15 -0.162864424072E+04 0.41176E-05 -0.12879E-05 1403 0.222E-03
3455 T= 1519. E= -.14736922E+04 F= -.16286442E+04 E0= -.16286097E+04 EK= 0.56345E+02 SP= 0.99E+02 SK= 0.72E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163031490621E+04 -0.16707E+01 -0.12030E+00 2420 0.819E-01 0.640E-01
RMM: 2 -0.163055711256E+04 -0.24221E+00 -0.28127E-01 2840 0.294E-01 0.289E+00
RMM: 3 -0.163038644320E+04 0.17067E+00 -0.53714E-02 2588 0.131E-01 0.148E+00
RMM: 4 -0.163118695926E+04 -0.80052E+00 -0.68508E-02 2562 0.125E-01 0.433E+00
RMM: 5 -0.163037612726E+04 0.81083E+00 -0.38788E-02 2541 0.107E-01 0.983E-01
RMM: 6 -0.163034554379E+04 0.30583E-01 -0.10148E-02 2498 0.624E-02 0.377E-01
RMM: 7 -0.163034894743E+04 -0.34036E-02 -0.50786E-03 2499 0.400E-02 0.507E-01
RMM: 8 -0.163035116495E+04 -0.22175E-02 -0.39753E-03 2563 0.322E-02 0.435E-01
RMM: 9 -0.163034357375E+04 0.75912E-02 -0.21360E-03 2522 0.256E-02 0.243E-01
RMM: 10 -0.163034254568E+04 0.10281E-02 -0.11209E-03 2475 0.214E-02 0.176E-01
RMM: 11 -0.163034229959E+04 0.24609E-03 -0.53987E-04 2435 0.157E-02 0.981E-02
RMM: 12 -0.163034226560E+04 0.33986E-04 -0.23472E-04 2369 0.969E-03 0.615E-02
RMM: 13 -0.163034213140E+04 0.13421E-03 -0.74452E-05 2141 0.522E-03 0.293E-02
RMM: 14 -0.163034211256E+04 0.18842E-04 -0.29969E-05 1635 0.322E-03 0.190E-02
RMM: 15 -0.163034211643E+04 -0.38756E-05 -0.12798E-05 1391 0.215E-03
3456 T= 1559. E= -.14737417E+04 F= -.16303421E+04 E0= -.16303106E+04 EK= 0.57840E+02 SP= 0.99E+02 SK= 0.11E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163128791595E+04 -0.94580E+00 -0.12794E+00 2420 0.836E-01 0.659E-01
RMM: 2 -0.163132646342E+04 -0.38547E-01 -0.30266E-01 2884 0.306E-01 0.536E-01
RMM: 3 -0.163211232405E+04 -0.78586E+00 -0.83368E-02 2568 0.150E-01 0.463E+00
RMM: 4 -0.163158690981E+04 0.52541E+00 -0.54122E-02 2478 0.131E-01 0.289E+00
RMM: 5 -0.163144072236E+04 0.14619E+00 -0.25384E-02 2524 0.926E-02 0.208E+00
RMM: 6 -0.163132135920E+04 0.11936E+00 -0.13418E-02 2494 0.669E-02 0.482E-01
RMM: 7 -0.163132194607E+04 -0.58687E-03 -0.58565E-03 2538 0.439E-02 0.422E-01
RMM: 8 -0.163132588550E+04 -0.39394E-02 -0.31848E-03 2510 0.313E-02 0.399E-01
RMM: 9 -0.163132144920E+04 0.44363E-02 -0.17335E-03 2497 0.227E-02 0.266E-01
RMM: 10 -0.163132038453E+04 0.10647E-02 -0.14509E-03 2572 0.213E-02 0.236E-01
RMM: 11 -0.163131983160E+04 0.55293E-03 -0.12666E-03 2617 0.190E-02 0.161E-01
RMM: 12 -0.163131894299E+04 0.88861E-03 -0.46472E-04 2464 0.133E-02 0.784E-02
RMM: 13 -0.163131878900E+04 0.15399E-03 -0.13118E-04 2303 0.763E-03 0.374E-02
RMM: 14 -0.163131879687E+04 -0.78643E-05 -0.50637E-05 1873 0.401E-03
3457 T= 1579. E= -.14737683E+04 F= -.16313188E+04 E0= -.16312926E+04 EK= 0.58578E+02 SP= 0.99E+02 SK= 0.21E-01
Information: wavefunction orthogonal band 1210 0.8909
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163121146461E+04 0.10732E+00 -0.13428E+00 2420 0.853E-01 0.697E-01
RMM: 2 -0.163131481095E+04 -0.10335E+00 -0.31847E-01 2852 0.317E-01 0.170E+00
RMM: 3 -0.163147226277E+04 -0.15745E+00 -0.64733E-02 2597 0.140E-01 0.314E+00
RMM: 4 -0.163135563138E+04 0.11663E+00 -0.45721E-02 2542 0.113E-01 0.151E+00
RMM: 5 -0.163130489122E+04 0.50740E-01 -0.18046E-02 2497 0.766E-02 0.107E+00
RMM: 6 -0.163126917527E+04 0.35716E-01 -0.90382E-03 2499 0.501E-02 0.104E+00
RMM: 7 -0.163124516256E+04 0.24013E-01 -0.52546E-03 2521 0.416E-02 0.260E-01
RMM: 8 -0.163124662488E+04 -0.14623E-02 -0.27172E-03 2506 0.300E-02 0.278E-01
RMM: 9 -0.163125441730E+04 -0.77924E-02 -0.28650E-03 2628 0.257E-02 0.393E-01
RMM: 10 -0.163124476290E+04 0.96544E-02 -0.17583E-03 2573 0.229E-02 0.232E-01
RMM: 11 -0.163124472789E+04 0.35010E-04 -0.89048E-04 2513 0.181E-02 0.184E-01
RMM: 12 -0.163124412345E+04 0.60444E-03 -0.36616E-04 2448 0.126E-02 0.654E-02
RMM: 13 -0.163124406609E+04 0.57356E-04 -0.10817E-04 2301 0.679E-03 0.475E-02
RMM: 14 -0.163124403224E+04 0.33853E-04 -0.41632E-05 1749 0.397E-03 0.285E-02
RMM: 15 -0.163124402281E+04 0.94362E-05 -0.19480E-05 1499 0.265E-03
3458 T= 1569. E= -.14737605E+04 F= -.16312440E+04 E0= -.16312248E+04 EK= 0.58222E+02 SP= 0.99E+02 SK= 0.34E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163018721814E+04 0.10568E+01 -0.14470E+00 2422 0.871E-01 0.611E-01
RMM: 2 -0.163034535779E+04 -0.15814E+00 -0.36352E-01 2863 0.330E-01 0.192E+00
RMM: 3 -0.163029572798E+04 0.49630E-01 -0.61896E-02 2601 0.139E-01 0.181E+00
RMM: 4 -0.163092835026E+04 -0.63262E+00 -0.58553E-02 2547 0.120E-01 0.445E+00
RMM: 5 -0.163024532259E+04 0.68303E+00 -0.33305E-02 2506 0.104E-01 0.822E-01
RMM: 6 -0.163023577279E+04 0.95498E-02 -0.10030E-02 2481 0.651E-02 0.503E-01
RMM: 7 -0.163023131600E+04 0.44568E-02 -0.60589E-03 2559 0.395E-02 0.436E-01
RMM: 8 -0.163022931226E+04 0.20037E-02 -0.29967E-03 2502 0.307E-02 0.338E-01
RMM: 9 -0.163022946293E+04 -0.15067E-03 -0.23184E-03 2573 0.243E-02 0.318E-01
RMM: 10 -0.163022606377E+04 0.33992E-02 -0.16778E-03 2566 0.224E-02 0.206E-01
RMM: 11 -0.163022527643E+04 0.78734E-03 -0.75470E-04 2488 0.171E-02 0.135E-01
RMM: 12 -0.163022491990E+04 0.35654E-03 -0.29893E-04 2380 0.111E-02 0.758E-02
RMM: 13 -0.163022479901E+04 0.12089E-03 -0.92428E-05 2257 0.661E-03 0.346E-02
RMM: 14 -0.163022478611E+04 0.12900E-04 -0.30873E-05 1631 0.335E-03 0.244E-02
RMM: 15 -0.163022478235E+04 0.37596E-05 -0.12856E-05 1382 0.222E-03
3459 T= 1533. E= -.14737299E+04 F= -.16302248E+04 E0= -.16302130E+04 EK= 0.56883E+02 SP= 0.10E+03 SK= 0.46E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162868378912E+04 0.15410E+01 -0.14334E+00 2421 0.858E-01 0.575E-01
RMM: 2 -0.162883506982E+04 -0.15128E+00 -0.38636E-01 2895 0.325E-01 0.196E+00
RMM: 3 -0.162878860145E+04 0.46468E-01 -0.58550E-02 2628 0.135E-01 0.172E+00
RMM: 4 -0.162912397158E+04 -0.33537E+00 -0.48068E-02 2612 0.104E-01 0.266E+00
RMM: 5 -0.162881345125E+04 0.31052E+00 -0.30613E-02 2542 0.915E-02 0.181E+00
RMM: 6 -0.162872634000E+04 0.87111E-01 -0.14324E-02 2506 0.697E-02 0.387E-01
RMM: 7 -0.162872619795E+04 0.14205E-03 -0.62855E-03 2588 0.412E-02 0.290E-01
RMM: 8 -0.162872610521E+04 0.92736E-04 -0.26981E-03 2471 0.304E-02 0.264E-01
RMM: 9 -0.162873155994E+04 -0.54547E-02 -0.24399E-03 2565 0.259E-02 0.335E-01
RMM: 10 -0.162872475708E+04 0.68029E-02 -0.13481E-03 2539 0.196E-02 0.191E-01
RMM: 11 -0.162872414156E+04 0.61552E-03 -0.62571E-04 2469 0.160E-02 0.128E-01
RMM: 12 -0.162872397432E+04 0.16724E-03 -0.25445E-04 2350 0.104E-02 0.712E-02
RMM: 13 -0.162872385989E+04 0.11443E-03 -0.80108E-05 2239 0.586E-03 0.287E-02
RMM: 14 -0.162872384814E+04 0.11743E-04 -0.27491E-05 1617 0.321E-03 0.163E-02
RMM: 15 -0.162872384508E+04 0.30621E-05 -0.11901E-05 1382 0.210E-03
3460 T= 1484. E= -.14736921E+04 F= -.16287238E+04 E0= -.16287186E+04 EK= 0.55049E+02 SP= 0.10E+03 SK= 0.48E-01
Information: wavefunction orthogonal band 1204 0.8930
Information: wavefunction orthogonal band 1206 0.8979
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162728175910E+04 0.14421E+01 -0.13120E+00 2420 0.819E-01 0.552E-01
RMM: 2 -0.162733257516E+04 -0.50816E-01 -0.35918E-01 2921 0.307E-01 0.843E-01
RMM: 3 -0.162756815234E+04 -0.23558E+00 -0.56749E-02 2627 0.131E-01 0.322E+00
RMM: 4 -0.162741417736E+04 0.15397E+00 -0.25548E-02 2484 0.946E-02 0.148E+00
RMM: 5 -0.162734281686E+04 0.71361E-01 -0.10830E-02 2506 0.612E-02 0.848E-01
RMM: 6 -0.162732925807E+04 0.13559E-01 -0.69002E-03 2526 0.455E-02 0.433E-01
RMM: 7 -0.162732198041E+04 0.72777E-02 -0.33007E-03 2490 0.329E-02 0.353E-01
RMM: 8 -0.162732110632E+04 0.87409E-03 -0.18317E-03 2497 0.252E-02 0.273E-01
RMM: 9 -0.162732357686E+04 -0.24705E-02 -0.18086E-03 2599 0.214E-02 0.337E-01
RMM: 10 -0.162731930728E+04 0.42696E-02 -0.11899E-03 2566 0.197E-02 0.171E-01
RMM: 11 -0.162731908571E+04 0.22157E-03 -0.55914E-04 2477 0.151E-02 0.133E-01
RMM: 12 -0.162731883937E+04 0.24635E-03 -0.21229E-04 2324 0.982E-03 0.572E-02
RMM: 13 -0.162731879506E+04 0.44308E-04 -0.62434E-05 2064 0.517E-03 0.220E-02
RMM: 14 -0.162731878792E+04 0.71348E-05 -0.21785E-05 1538 0.267E-03
3461 T= 1438. E= -.14736509E+04 F= -.16273188E+04 E0= -.16273177E+04 EK= 0.53339E+02 SP= 0.10E+03 SK= 0.39E-01
Information: wavefunction orthogonal band 1210 0.8931
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162646478925E+04 0.85401E+00 -0.12205E+00 2421 0.785E-01 0.521E-01
RMM: 2 -0.162657386904E+04 -0.10908E+00 -0.35179E-01 2924 0.295E-01 0.176E+00
RMM: 3 -0.162654600098E+04 0.27868E-01 -0.46900E-02 2615 0.123E-01 0.143E+00
RMM: 4 -0.162654360629E+04 0.23947E-02 -0.23088E-02 2610 0.820E-02 0.100E+00
RMM: 5 -0.162650382867E+04 0.39778E-01 -0.90302E-03 2462 0.554E-02 0.393E-01
RMM: 6 -0.162654704248E+04 -0.43214E-01 -0.68951E-03 2535 0.412E-02 0.106E+00
RMM: 7 -0.162650213256E+04 0.44910E-01 -0.33872E-03 2531 0.304E-02 0.309E-01
RMM: 8 -0.162650163893E+04 0.49363E-03 -0.20562E-03 2523 0.266E-02 0.211E-01
RMM: 9 -0.162650598748E+04 -0.43485E-02 -0.19803E-03 2634 0.220E-02 0.302E-01
RMM: 10 -0.162650065692E+04 0.53306E-02 -0.12200E-03 2579 0.183E-02 0.154E-01
RMM: 11 -0.162650010788E+04 0.54904E-03 -0.44182E-04 2457 0.131E-02 0.108E-01
RMM: 12 -0.162649991816E+04 0.18972E-03 -0.14158E-04 2293 0.798E-03 0.358E-02
RMM: 13 -0.162649989751E+04 0.20644E-04 -0.44981E-05 1799 0.411E-03 0.207E-02
RMM: 14 -0.162649989400E+04 0.35155E-05 -0.14233E-05 1423 0.238E-03
3462 T= 1409. E= -.14736320E+04 F= -.16264999E+04 E0= -.16264995E+04 EK= 0.52256E+02 SP= 0.10E+03 SK= 0.24E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162641068339E+04 0.89214E-01 -0.11935E+00 2422 0.768E-01 0.545E-01
RMM: 2 -0.162702430847E+04 -0.61363E+00 -0.38853E-01 2889 0.301E-01 0.463E+00
RMM: 3 -0.162646217875E+04 0.56213E+00 -0.69501E-02 2524 0.150E-01 0.999E-01
RMM: 4 -0.162675916644E+04 -0.29699E+00 -0.54508E-02 2597 0.114E-01 0.232E+00
RMM: 5 -0.162655841456E+04 0.20075E+00 -0.29412E-02 2519 0.878E-02 0.153E+00
RMM: 6 -0.162644929197E+04 0.10912E+00 -0.13289E-02 2498 0.658E-02 0.417E-01
RMM: 7 -0.162644913957E+04 0.15240E-03 -0.42730E-03 2522 0.386E-02 0.365E-01
RMM: 8 -0.162645628888E+04 -0.71493E-02 -0.34349E-03 2552 0.295E-02 0.459E-01
RMM: 9 -0.162644774690E+04 0.85420E-02 -0.19004E-03 2527 0.235E-02 0.202E-01
RMM: 10 -0.162644718781E+04 0.55909E-03 -0.91698E-04 2475 0.190E-02 0.127E-01
RMM: 11 -0.162644719904E+04 -0.11232E-04 -0.43955E-04 2460 0.134E-02 0.102E-01
RMM: 12 -0.162644690751E+04 0.29153E-03 -0.17910E-04 2346 0.818E-03 0.591E-02
RMM: 13 -0.162644681539E+04 0.92119E-04 -0.57248E-05 2011 0.495E-03 0.256E-02
RMM: 14 -0.162644681203E+04 0.33617E-05 -0.23493E-05 1569 0.286E-03
3463 T= 1401. E= -.14736441E+04 F= -.16264468E+04 E0= -.16264442E+04 EK= 0.51991E+02 SP= 0.10E+03 SK= 0.10E-01
Information: wavefunction orthogonal band 1203 0.8964
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162687323878E+04 -0.42642E+00 -0.11742E+00 2423 0.763E-01 0.579E-01
RMM: 2 -0.162784541646E+04 -0.97218E+00 -0.39354E-01 2850 0.306E-01 0.591E+00
RMM: 3 -0.162691939792E+04 0.92602E+00 -0.85090E-02 2503 0.166E-01 0.904E-01
RMM: 4 -0.162722294024E+04 -0.30354E+00 -0.64141E-02 2621 0.122E-01 0.214E+00
RMM: 5 -0.162704869610E+04 0.17424E+00 -0.30451E-02 2502 0.885E-02 0.181E+00
RMM: 6 -0.162691108967E+04 0.13761E+00 -0.15063E-02 2505 0.689E-02 0.415E-01
RMM: 7 -0.162691062361E+04 0.46606E-03 -0.49606E-03 2555 0.401E-02 0.323E-01
RMM: 8 -0.162691121253E+04 -0.58892E-03 -0.21980E-03 2473 0.271E-02 0.280E-01
RMM: 9 -0.162691183316E+04 -0.62063E-03 -0.15477E-03 2531 0.206E-02 0.271E-01
RMM: 10 -0.162690940391E+04 0.24293E-02 -0.10320E-03 2536 0.174E-02 0.143E-01
RMM: 11 -0.162690913879E+04 0.26512E-03 -0.47606E-04 2470 0.136E-02 0.125E-01
RMM: 12 -0.162690890030E+04 0.23849E-03 -0.20415E-04 2320 0.938E-03 0.643E-02
RMM: 13 -0.162690883129E+04 0.69014E-04 -0.69468E-05 2115 0.534E-03 0.268E-02
RMM: 14 -0.162690882576E+04 0.55285E-05 -0.28023E-05 1618 0.307E-03
3464 T= 1410. E= -.14736791E+04 F= -.16269088E+04 E0= -.16269027E+04 EK= 0.52302E+02 SP= 0.10E+03 SK= 0.25E-02
Information: wavefunction orthogonal band 1206 0.8972
Information: wavefunction orthogonal band 1207 0.8821
Information: wavefunction orthogonal band 1209 0.8988
Information: wavefunction orthogonal band 1210 0.8814
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162735858797E+04 -0.44976E+00 -0.11883E+00 2423 0.780E-01 0.627E-01
RMM: 2 -0.162768776472E+04 -0.32918E+00 -0.34447E-01 2898 0.298E-01 0.345E+00
RMM: 3 -0.162742054129E+04 0.26722E+00 -0.56998E-02 2548 0.136E-01 0.120E+00
RMM: 4 -0.162776658685E+04 -0.34605E+00 -0.42571E-02 2598 0.102E-01 0.252E+00
RMM: 5 -0.162741913790E+04 0.34745E+00 -0.20951E-02 2494 0.774E-02 0.947E-01
RMM: 6 -0.162739664722E+04 0.22491E-01 -0.94722E-03 2507 0.545E-02 0.441E-01
RMM: 7 -0.162739410881E+04 0.25384E-02 -0.34991E-03 2483 0.345E-02 0.343E-01
RMM: 8 -0.162739292219E+04 0.11866E-02 -0.16826E-03 2462 0.249E-02 0.221E-01
RMM: 9 -0.162739267295E+04 0.24924E-03 -0.10129E-03 2490 0.198E-02 0.182E-01
RMM: 10 -0.162739457059E+04 -0.18976E-02 -0.89035E-04 2563 0.164E-02 0.208E-01
RMM: 11 -0.162739304301E+04 0.15276E-02 -0.66248E-04 2560 0.128E-02 0.153E-01
RMM: 12 -0.162739220269E+04 0.84031E-03 -0.21077E-04 2345 0.907E-03 0.575E-02
RMM: 13 -0.162739214888E+04 0.53811E-04 -0.62142E-05 2028 0.504E-03 0.211E-02
RMM: 14 -0.162739214695E+04 0.19299E-05 -0.23242E-05 1557 0.274E-03
3465 T= 1421. E= -.14737049E+04 F= -.16273921E+04 E0= -.16273822E+04 EK= 0.52721E+02 SP= 0.10E+03 SK= 0.95E-05
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162750494613E+04 -0.11280E+00 -0.12751E+00 2423 0.812E-01 0.648E-01
RMM: 2 -0.162753981900E+04 -0.34873E-01 -0.33666E-01 2910 0.305E-01 0.522E-01
RMM: 3 -0.162803164577E+04 -0.49183E+00 -0.86432E-02 2517 0.163E-01 0.416E+00
RMM: 4 -0.162775803945E+04 0.27361E+00 -0.45900E-02 2487 0.119E-01 0.209E+00
RMM: 5 -0.162773108863E+04 0.26951E-01 -0.21785E-02 2515 0.850E-02 0.257E+00
RMM: 6 -0.162754445265E+04 0.18664E+00 -0.10584E-02 2501 0.594E-02 0.464E-01
RMM: 7 -0.162754474304E+04 -0.29038E-03 -0.64422E-03 2553 0.451E-02 0.399E-01
RMM: 8 -0.162754587228E+04 -0.11292E-02 -0.31514E-03 2511 0.297E-02 0.397E-01
RMM: 9 -0.162754106512E+04 0.48072E-02 -0.15140E-03 2481 0.216E-02 0.251E-01
RMM: 10 -0.162753975967E+04 0.13054E-02 -0.11154E-03 2506 0.205E-02 0.177E-01
RMM: 11 -0.162753954431E+04 0.21536E-03 -0.62761E-04 2462 0.165E-02 0.127E-01
RMM: 12 -0.162753941888E+04 0.12543E-03 -0.28315E-04 2374 0.111E-02 0.903E-02
RMM: 13 -0.162753928953E+04 0.12935E-03 -0.94911E-05 2254 0.657E-03 0.302E-02
RMM: 14 -0.162753928029E+04 0.92394E-05 -0.32314E-05 1648 0.335E-03
3466 T= 1426. E= -.14737035E+04 F= -.16275393E+04 E0= -.16275248E+04 EK= 0.52898E+02 SP= 0.10E+03 SK= 0.15E-02
Information: wavefunction orthogonal band 1204 0.8990
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162724909229E+04 0.29020E+00 -0.12573E+00 2422 0.809E-01 0.614E-01
RMM: 2 -0.162802283540E+04 -0.77374E+00 -0.34129E-01 2813 0.317E-01 0.541E+00
RMM: 3 -0.162729638119E+04 0.72645E+00 -0.77354E-02 2515 0.159E-01 0.100E+00
RMM: 4 -0.162765104996E+04 -0.35467E+00 -0.59615E-02 2612 0.121E-01 0.238E+00
RMM: 5 -0.162738029494E+04 0.27076E+00 -0.29657E-02 2517 0.882E-02 0.187E+00
RMM: 6 -0.162728645603E+04 0.93839E-01 -0.16404E-02 2529 0.716E-02 0.456E-01
RMM: 7 -0.162728367135E+04 0.27847E-02 -0.50991E-03 2494 0.421E-02 0.313E-01
RMM: 8 -0.162729240760E+04 -0.87363E-02 -0.38772E-03 2577 0.307E-02 0.451E-01
RMM: 9 -0.162728328056E+04 0.91270E-02 -0.20952E-03 2514 0.238E-02 0.260E-01
RMM: 10 -0.162728244179E+04 0.83877E-03 -0.13147E-03 2523 0.214E-02 0.223E-01
RMM: 11 -0.162728179211E+04 0.64968E-03 -0.63059E-04 2466 0.162E-02 0.108E-01
RMM: 12 -0.162728158026E+04 0.21185E-03 -0.22080E-04 2313 0.101E-02 0.506E-02
RMM: 13 -0.162728155932E+04 0.20946E-04 -0.63767E-05 2079 0.519E-03 0.322E-02
RMM: 14 -0.162728154781E+04 0.11510E-04 -0.25996E-05 1605 0.303E-03 0.238E-02
RMM: 15 -0.162728154204E+04 0.57680E-05 -0.10685E-05 1377 0.205E-03
3467 T= 1422. E= -.14736988E+04 F= -.16272815E+04 E0= -.16272627E+04 EK= 0.52739E+02 SP= 0.10E+03 SK= 0.66E-02
Information: wavefunction orthogonal band 1200 0.8838
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162666116022E+04 0.62039E+00 -0.12720E+00 2422 0.806E-01 0.561E-01
RMM: 2 -0.162696700741E+04 -0.30585E+00 -0.33463E-01 2869 0.312E-01 0.294E+00
RMM: 3 -0.162673616248E+04 0.23084E+00 -0.58789E-02 2579 0.137E-01 0.153E+00
RMM: 4 -0.162686484832E+04 -0.12869E+00 -0.47764E-02 2575 0.111E-01 0.194E+00
RMM: 5 -0.162697793913E+04 -0.11309E+00 -0.33105E-02 2564 0.903E-02 0.236E+00
RMM: 6 -0.162669904774E+04 0.27889E+00 -0.15571E-02 2525 0.694E-02 0.429E-01
RMM: 7 -0.162669772296E+04 0.13248E-02 -0.57177E-03 2531 0.438E-02 0.353E-01
RMM: 8 -0.162670346733E+04 -0.57444E-02 -0.31880E-03 2520 0.302E-02 0.476E-01
RMM: 9 -0.162669666569E+04 0.68016E-02 -0.18051E-03 2496 0.237E-02 0.250E-01
RMM: 10 -0.162669609059E+04 0.57510E-03 -0.11003E-03 2509 0.198E-02 0.225E-01
RMM: 11 -0.162669537960E+04 0.71099E-03 -0.49815E-04 2446 0.148E-02 0.109E-01
RMM: 12 -0.162669525748E+04 0.12212E-03 -0.22002E-04 2350 0.938E-03 0.543E-02
RMM: 13 -0.162669517185E+04 0.85634E-04 -0.71111E-05 2176 0.526E-03 0.291E-02
RMM: 14 -0.162669514919E+04 0.22665E-04 -0.28472E-05 1619 0.298E-03 0.187E-02
RMM: 15 -0.162669513830E+04 0.10883E-04 -0.10745E-05 1376 0.197E-03 0.101E-02
RMM: 16 -0.162669513653E+04 0.17762E-05 -0.46736E-06 1345 0.136E-03
3468 T= 1411. E= -.14736780E+04 F= -.16266951E+04 E0= -.16266735E+04 EK= 0.52335E+02 SP= 0.10E+03 SK= 0.16E-01
Information: wavefunction orthogonal band 1206 0.8730
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162599048839E+04 0.70465E+00 -0.13395E+00 2423 0.830E-01 0.571E-01
RMM: 2 -0.162610151877E+04 -0.11103E+00 -0.34633E-01 2907 0.316E-01 0.172E+00
RMM: 3 -0.162609833372E+04 0.31850E-02 -0.53130E-02 2631 0.129E-01 0.184E+00
RMM: 4 -0.162609803245E+04 0.30127E-03 -0.27658E-02 2509 0.958E-02 0.142E+00
RMM: 5 -0.162605172142E+04 0.46311E-01 -0.12258E-02 2461 0.668E-02 0.847E-01
RMM: 6 -0.162603979508E+04 0.11926E-01 -0.51529E-03 2602 0.367E-02 0.547E-01
RMM: 7 -0.162602921522E+04 0.10580E-01 -0.33673E-03 2506 0.333E-02 0.325E-01
RMM: 8 -0.162603509679E+04 -0.58816E-02 -0.28485E-03 2587 0.280E-02 0.412E-01
RMM: 9 -0.162602864098E+04 0.64558E-02 -0.18311E-03 2568 0.224E-02 0.252E-01
RMM: 10 -0.162602706624E+04 0.15747E-02 -0.97506E-04 2491 0.198E-02 0.166E-01
RMM: 11 -0.162602685290E+04 0.21334E-03 -0.42323E-04 2427 0.135E-02 0.118E-01
RMM: 12 -0.162602665517E+04 0.19773E-03 -0.15104E-04 2297 0.824E-03 0.411E-02
RMM: 13 -0.162602663531E+04 0.19862E-04 -0.40513E-05 1759 0.412E-03 0.220E-02
RMM: 14 -0.162602662938E+04 0.59204E-05 -0.14428E-05 1409 0.228E-03
3469 T= 1400. E= -.14736458E+04 F= -.16260266E+04 E0= -.16260032E+04 EK= 0.51935E+02 SP= 0.10E+03 SK= 0.32E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162561796270E+04 0.40867E+00 -0.13585E+00 2425 0.836E-01 0.601E-01
RMM: 2 -0.162579535007E+04 -0.17739E+00 -0.36751E-01 2898 0.316E-01 0.228E+00
RMM: 3 -0.162569086956E+04 0.10448E+00 -0.54208E-02 2604 0.132E-01 0.135E+00
RMM: 4 -0.162603448237E+04 -0.34361E+00 -0.49903E-02 2565 0.110E-01 0.275E+00
RMM: 5 -0.162576092318E+04 0.27356E+00 -0.28752E-02 2538 0.889E-02 0.156E+00
RMM: 6 -0.162566096713E+04 0.99956E-01 -0.12685E-02 2504 0.645E-02 0.426E-01
RMM: 7 -0.162565841674E+04 0.25504E-02 -0.63486E-03 2558 0.421E-02 0.333E-01
RMM: 8 -0.162566430346E+04 -0.58867E-02 -0.34788E-03 2516 0.319E-02 0.464E-01
RMM: 9 -0.162565735128E+04 0.69522E-02 -0.22131E-03 2526 0.255E-02 0.308E-01
RMM: 10 -0.162565592935E+04 0.14219E-02 -0.11368E-03 2481 0.213E-02 0.184E-01
RMM: 11 -0.162565555614E+04 0.37321E-03 -0.59374E-04 2467 0.153E-02 0.122E-01
RMM: 12 -0.162565526754E+04 0.28860E-03 -0.21432E-04 2315 0.991E-03 0.479E-02
RMM: 13 -0.162565521952E+04 0.48017E-04 -0.61484E-05 2043 0.494E-03 0.259E-02
RMM: 14 -0.162565520768E+04 0.11839E-04 -0.23905E-05 1584 0.279E-03 0.174E-02
RMM: 15 -0.162565520006E+04 0.76213E-05 -0.89314E-06 1378 0.181E-03
3470 T= 1399. E= -.14736208E+04 F= -.16256552E+04 E0= -.16256300E+04 EK= 0.51909E+02 SP= 0.10E+03 SK= 0.55E-01
Information: wavefunction orthogonal band 1209 0.8881
Information: wavefunction orthogonal band 1210 0.8495
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162585896694E+04 -0.20376E+00 -0.12361E+00 2423 0.790E-01 0.548E-01
RMM: 2 -0.162644628502E+04 -0.58732E+00 -0.37628E-01 2880 0.308E-01 0.427E+00
RMM: 3 -0.162591619798E+04 0.53009E+00 -0.68307E-02 2530 0.150E-01 0.113E+00
RMM: 4 -0.162600900656E+04 -0.92809E-01 -0.48958E-02 2610 0.109E-01 0.131E+00
RMM: 5 -0.162621102377E+04 -0.20202E+00 -0.32208E-02 2543 0.881E-02 0.282E+00
RMM: 6 -0.162589949454E+04 0.31153E+00 -0.16474E-02 2519 0.714E-02 0.511E-01
RMM: 7 -0.162589596376E+04 0.35308E-02 -0.68198E-03 2531 0.478E-02 0.299E-01
RMM: 8 -0.162589743432E+04 -0.14706E-02 -0.27245E-03 2469 0.309E-02 0.364E-01
RMM: 9 -0.162589935400E+04 -0.19197E-02 -0.23729E-03 2555 0.258E-02 0.362E-01
RMM: 10 -0.162589430956E+04 0.50444E-02 -0.12220E-03 2515 0.200E-02 0.129E-01
RMM: 11 -0.162589436389E+04 -0.54329E-04 -0.55555E-04 2461 0.144E-02 0.121E-01
RMM: 12 -0.162589389325E+04 0.47064E-03 -0.22514E-04 2362 0.946E-03 0.489E-02
RMM: 13 -0.162589382811E+04 0.65141E-04 -0.62577E-05 2054 0.508E-03 0.358E-02
RMM: 14 -0.162589380554E+04 0.22564E-04 -0.26315E-05 1590 0.307E-03 0.206E-02
RMM: 15 -0.162589380345E+04 0.20896E-05 -0.12126E-05 1383 0.212E-03
3471 T= 1416. E= -.14736341E+04 F= -.16258938E+04 E0= -.16258670E+04 EK= 0.52544E+02 SP= 0.10E+03 SK= 0.82E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162663226543E+04 -0.73846E+00 -0.11410E+00 2423 0.752E-01 0.511E-01
RMM: 2 -0.162722618286E+04 -0.59392E+00 -0.35590E-01 2884 0.297E-01 0.446E+00
RMM: 3 -0.162667361467E+04 0.55257E+00 -0.65521E-02 2536 0.146E-01 0.784E-01
RMM: 4 -0.162696141457E+04 -0.28780E+00 -0.50847E-02 2600 0.111E-01 0.242E+00
RMM: 5 -0.162680195672E+04 0.15946E+00 -0.28547E-02 2527 0.861E-02 0.173E+00
RMM: 6 -0.162666622199E+04 0.13573E+00 -0.11841E-02 2489 0.645E-02 0.261E-01
RMM: 7 -0.162667323235E+04 -0.70104E-02 -0.63210E-03 2601 0.398E-02 0.411E-01
RMM: 8 -0.162666990846E+04 0.33239E-02 -0.29567E-03 2503 0.284E-02 0.395E-01
RMM: 9 -0.162666640222E+04 0.35062E-02 -0.16057E-03 2499 0.234E-02 0.219E-01
RMM: 10 -0.162666588431E+04 0.51791E-03 -0.81297E-04 2453 0.183E-02 0.139E-01
RMM: 11 -0.162666569617E+04 0.18814E-03 -0.39020E-04 2444 0.127E-02 0.859E-02
RMM: 12 -0.162666553544E+04 0.16073E-03 -0.13997E-04 2317 0.750E-03 0.504E-02
RMM: 13 -0.162666546733E+04 0.68105E-04 -0.54147E-05 1945 0.442E-03 0.246E-02
RMM: 14 -0.162666546171E+04 0.56283E-05 -0.19557E-05 1493 0.269E-03
3472 T= 1450. E= -.14736635E+04 F= -.16266655E+04 E0= -.16266376E+04 EK= 0.53776E+02 SP= 0.99E+02 SK= 0.10E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162755966419E+04 -0.89420E+00 -0.11907E+00 2425 0.770E-01 0.566E-01
RMM: 2 -0.162764289578E+04 -0.83232E-01 -0.34204E-01 2926 0.294E-01 0.134E+00
RMM: 3 -0.162772040195E+04 -0.77506E-01 -0.49557E-02 2596 0.126E-01 0.235E+00
RMM: 4 -0.162780614196E+04 -0.85740E-01 -0.33096E-02 2561 0.958E-02 0.202E+00
RMM: 5 -0.162766982921E+04 0.13631E+00 -0.17515E-02 2503 0.716E-02 0.140E+00
RMM: 6 -0.162759917496E+04 0.70654E-01 -0.10245E-02 2523 0.567E-02 0.469E-01
RMM: 7 -0.162759636150E+04 0.28135E-02 -0.36713E-03 2486 0.362E-02 0.288E-01
RMM: 8 -0.162760121923E+04 -0.48577E-02 -0.24282E-03 2535 0.257E-02 0.402E-01
RMM: 9 -0.162759648289E+04 0.47363E-02 -0.17279E-03 2562 0.213E-02 0.267E-01
RMM: 10 -0.162759466646E+04 0.18164E-02 -0.10310E-03 2515 0.191E-02 0.144E-01
RMM: 11 -0.162759464562E+04 0.20847E-04 -0.52471E-04 2473 0.147E-02 0.125E-01
RMM: 12 -0.162759439678E+04 0.24884E-03 -0.23370E-04 2336 0.100E-02 0.636E-02
RMM: 13 -0.162759434211E+04 0.54668E-04 -0.68261E-05 2156 0.558E-03 0.316E-02
RMM: 14 -0.162759433141E+04 0.10703E-04 -0.25985E-05 1591 0.302E-03 0.241E-02
RMM: 15 -0.162759432169E+04 0.97148E-05 -0.10188E-05 1377 0.195E-03
3473 T= 1488. E= -.14737083E+04 F= -.16275943E+04 E0= -.16275659E+04 EK= 0.55208E+02 SP= 0.99E+02 SK= 0.12E+00
Information: wavefunction orthogonal band 1207 0.8746
Information: wavefunction orthogonal band 1208 0.8998
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162817055486E+04 -0.57622E+00 -0.12930E+00 2424 0.808E-01 0.624E-01
RMM: 2 -0.162829211116E+04 -0.12156E+00 -0.34974E-01 2913 0.305E-01 0.163E+00
RMM: 3 -0.162831108857E+04 -0.18977E-01 -0.55103E-02 2609 0.130E-01 0.213E+00
RMM: 4 -0.162873366602E+04 -0.42258E+00 -0.53759E-02 2523 0.117E-01 0.349E+00
RMM: 5 -0.162831489567E+04 0.41877E+00 -0.34334E-02 2541 0.100E-01 0.177E+00
RMM: 6 -0.162821278493E+04 0.10211E+00 -0.15524E-02 2506 0.731E-02 0.532E-01
RMM: 7 -0.162820828982E+04 0.44951E-02 -0.50020E-03 2506 0.424E-02 0.324E-01
RMM: 8 -0.162820922015E+04 -0.93033E-03 -0.21716E-03 2488 0.270E-02 0.299E-01
RMM: 9 -0.162821015658E+04 -0.93643E-03 -0.18303E-03 2547 0.225E-02 0.301E-01
RMM: 10 -0.162820792154E+04 0.22350E-02 -0.17871E-03 2616 0.223E-02 0.206E-01
RMM: 11 -0.162820688691E+04 0.10346E-02 -0.84978E-04 2511 0.169E-02 0.106E-01
RMM: 12 -0.162820642224E+04 0.46467E-03 -0.25208E-04 2375 0.970E-03 0.600E-02
RMM: 13 -0.162820632072E+04 0.10152E-03 -0.72444E-05 2152 0.562E-03 0.299E-02
RMM: 14 -0.162820631851E+04 0.22080E-05 -0.28471E-05 1626 0.317E-03
3474 T= 1520. E= -.14737222E+04 F= -.16282063E+04 E0= -.16281782E+04 EK= 0.56377E+02 SP= 0.98E+02 SK= 0.11E+00
Information: wavefunction orthogonal band 1210 0.8973
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162823499863E+04 -0.28678E-01 -0.13952E+00 2422 0.838E-01 0.628E-01
RMM: 2 -0.162833206134E+04 -0.97063E-01 -0.37734E-01 2905 0.318E-01 0.115E+00
RMM: 3 -0.162844078019E+04 -0.10872E+00 -0.62714E-02 2596 0.137E-01 0.228E+00
RMM: 4 -0.162893373938E+04 -0.49296E+00 -0.56269E-02 2534 0.121E-01 0.472E+00
RMM: 5 -0.162837201478E+04 0.56172E+00 -0.35365E-02 2512 0.106E-01 0.168E+00
RMM: 6 -0.162827972440E+04 0.92290E-01 -0.15618E-02 2492 0.768E-02 0.539E-01
RMM: 7 -0.162827942880E+04 0.29559E-03 -0.75355E-03 2561 0.454E-02 0.427E-01
RMM: 8 -0.162828354623E+04 -0.41174E-02 -0.35047E-03 2493 0.320E-02 0.424E-01
RMM: 9 -0.162827551163E+04 0.80346E-02 -0.17567E-03 2477 0.231E-02 0.239E-01
RMM: 10 -0.162827420840E+04 0.13032E-02 -0.11709E-03 2495 0.214E-02 0.155E-01
RMM: 11 -0.162827395021E+04 0.25819E-03 -0.56778E-04 2432 0.161E-02 0.945E-02
RMM: 12 -0.162827384301E+04 0.10720E-03 -0.20420E-04 2310 0.983E-03 0.584E-02
RMM: 13 -0.162827381468E+04 0.28334E-04 -0.71318E-05 2134 0.523E-03 0.375E-02
RMM: 14 -0.162827379623E+04 0.18446E-04 -0.28813E-05 1617 0.325E-03 0.209E-02
RMM: 15 -0.162827379596E+04 0.27167E-06 -0.11894E-05 1382 0.212E-03
3475 T= 1537. E= -.14737180E+04 F= -.16282738E+04 E0= -.16282478E+04 EK= 0.57011E+02 SP= 0.97E+02 SK= 0.10E+00
Information: wavefunction orthogonal band 1209 0.8995
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162781930447E+04 0.45449E+00 -0.14216E+00 2420 0.856E-01 0.608E-01
RMM: 2 -0.162788123428E+04 -0.61930E-01 -0.37052E-01 2905 0.323E-01 0.932E-01
RMM: 3 -0.162813954145E+04 -0.25831E+00 -0.63769E-02 2603 0.139E-01 0.320E+00
RMM: 4 -0.162844005186E+04 -0.30051E+00 -0.49228E-02 2497 0.119E-01 0.404E+00
RMM: 5 -0.162787290515E+04 0.56715E+00 -0.24137E-02 2484 0.945E-02 0.684E-01
RMM: 6 -0.162787247701E+04 0.42813E-03 -0.10666E-02 2521 0.608E-02 0.556E-01
RMM: 7 -0.162786014144E+04 0.12336E-01 -0.39733E-03 2453 0.381E-02 0.382E-01
RMM: 8 -0.162786239795E+04 -0.22565E-02 -0.26416E-03 2534 0.285E-02 0.348E-01
RMM: 9 -0.162785973228E+04 0.26657E-02 -0.15381E-03 2518 0.208E-02 0.266E-01
RMM: 10 -0.162785859754E+04 0.11347E-02 -0.13062E-03 2566 0.212E-02 0.208E-01
RMM: 11 -0.162785816485E+04 0.43269E-03 -0.72187E-04 2506 0.168E-02 0.111E-01
RMM: 12 -0.162785786157E+04 0.30328E-03 -0.25637E-04 2357 0.103E-02 0.684E-02
RMM: 13 -0.162785777685E+04 0.84720E-04 -0.78342E-05 2216 0.589E-03 0.346E-02
RMM: 14 -0.162785775919E+04 0.17659E-04 -0.31318E-05 1653 0.328E-03 0.217E-02
RMM: 15 -0.162785775551E+04 0.36815E-05 -0.13373E-05 1389 0.216E-03
3476 T= 1540. E= -.14736981E+04 F= -.16278578E+04 E0= -.16278372E+04 EK= 0.57146E+02 SP= 0.97E+02 SK= 0.91E-01
Information: wavefunction orthogonal band 1206 0.8988
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162719965817E+04 0.65810E+00 -0.14581E+00 2421 0.869E-01 0.600E-01
RMM: 2 -0.162724624790E+04 -0.46590E-01 -0.38386E-01 2915 0.327E-01 0.806E-01
RMM: 3 -0.162763104255E+04 -0.38479E+00 -0.72051E-02 2548 0.151E-01 0.395E+00
RMM: 4 -0.162749206084E+04 0.13898E+00 -0.50598E-02 2575 0.115E-01 0.227E+00
RMM: 5 -0.162741298228E+04 0.79079E-01 -0.26270E-02 2512 0.909E-02 0.202E+00
RMM: 6 -0.162724509836E+04 0.16788E+00 -0.12145E-02 2497 0.628E-02 0.428E-01
RMM: 7 -0.162724236361E+04 0.27348E-02 -0.57167E-03 2511 0.446E-02 0.369E-01
RMM: 8 -0.162723982108E+04 0.25425E-02 -0.20250E-03 2431 0.281E-02 0.190E-01
RMM: 9 -0.162724108702E+04 -0.12659E-02 -0.14396E-03 2525 0.212E-02 0.213E-01
RMM: 10 -0.162724350036E+04 -0.24133E-02 -0.16741E-03 2659 0.192E-02 0.316E-01
RMM: 11 -0.162723963695E+04 0.38634E-02 -0.10711E-03 2603 0.174E-02 0.142E-01
RMM: 12 -0.162723927055E+04 0.36640E-03 -0.32887E-04 2401 0.118E-02 0.610E-02
RMM: 13 -0.162723918120E+04 0.89352E-04 -0.85171E-05 2221 0.613E-03 0.330E-02
RMM: 14 -0.162723918475E+04 -0.35526E-05 -0.35738E-05 1662 0.331E-03
3477 T= 1537. E= -.14736823E+04 F= -.16272392E+04 E0= -.16272272E+04 EK= 0.57037E+02 SP= 0.96E+02 SK= 0.78E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162663676910E+04 0.60241E+00 -0.14845E+00 2420 0.878E-01 0.604E-01
RMM: 2 -0.162671661440E+04 -0.79845E-01 -0.39477E-01 2908 0.328E-01 0.122E+00
RMM: 3 -0.162686538358E+04 -0.14877E+00 -0.62926E-02 2611 0.140E-01 0.277E+00
RMM: 4 -0.162687136853E+04 -0.59849E-02 -0.33033E-02 2538 0.102E-01 0.205E+00
RMM: 5 -0.162672015344E+04 0.15122E+00 -0.17415E-02 2495 0.727E-02 0.119E+00
RMM: 6 -0.162668620469E+04 0.33949E-01 -0.99459E-03 2509 0.582E-02 0.535E-01
RMM: 7 -0.162667988986E+04 0.63148E-02 -0.34650E-03 2461 0.344E-02 0.318E-01
RMM: 8 -0.162668057611E+04 -0.68625E-03 -0.20710E-03 2527 0.258E-02 0.263E-01
RMM: 9 -0.162668424667E+04 -0.36706E-02 -0.24474E-03 2648 0.232E-02 0.361E-01
RMM: 10 -0.162667873576E+04 0.55109E-02 -0.16153E-03 2590 0.218E-02 0.197E-01
RMM: 11 -0.162667804192E+04 0.69383E-03 -0.78037E-04 2510 0.165E-02 0.132E-01
RMM: 12 -0.162667764843E+04 0.39350E-03 -0.25978E-04 2320 0.107E-02 0.513E-02
RMM: 13 -0.162667761019E+04 0.38242E-04 -0.65315E-05 2069 0.529E-03 0.277E-02
RMM: 14 -0.162667759916E+04 0.11031E-04 -0.30054E-05 1650 0.296E-03 0.191E-02
RMM: 15 -0.162667758879E+04 0.10364E-04 -0.10445E-05 1386 0.193E-03 0.119E-02
RMM: 16 -0.162667758612E+04 0.26725E-05 -0.48434E-06 1338 0.137E-03
3478 T= 1535. E= -.14736736E+04 F= -.16266776E+04 E0= -.16266759E+04 EK= 0.56942E+02 SP= 0.96E+02 SK= 0.68E-01
Information: wavefunction orthogonal band 1210 0.8538
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162626244419E+04 0.41514E+00 -0.14582E+00 2421 0.871E-01 0.601E-01
RMM: 2 -0.162636108843E+04 -0.98644E-01 -0.38108E-01 2913 0.325E-01 0.136E+00
RMM: 3 -0.162643164445E+04 -0.70556E-01 -0.60163E-02 2594 0.138E-01 0.221E+00
RMM: 4 -0.162699866506E+04 -0.56702E+00 -0.55440E-02 2542 0.118E-01 0.424E+00
RMM: 5 -0.162630948687E+04 0.68918E+00 -0.28738E-02 2496 0.972E-02 0.597E-01
RMM: 6 -0.162631170133E+04 -0.22145E-02 -0.10896E-02 2538 0.595E-02 0.570E-01
RMM: 7 -0.162630570839E+04 0.59929E-02 -0.46129E-03 2472 0.385E-02 0.358E-01
RMM: 8 -0.162630902720E+04 -0.33188E-02 -0.29241E-03 2505 0.303E-02 0.372E-01
RMM: 9 -0.162630476902E+04 0.42582E-02 -0.19669E-03 2536 0.228E-02 0.265E-01
RMM: 10 -0.162630282795E+04 0.19411E-02 -0.12760E-03 2534 0.203E-02 0.184E-01
RMM: 11 -0.162630201075E+04 0.81719E-03 -0.52876E-04 2446 0.153E-02 0.963E-02
RMM: 12 -0.162630187824E+04 0.13251E-03 -0.20177E-04 2310 0.905E-03 0.678E-02
RMM: 13 -0.162630178319E+04 0.95050E-04 -0.68879E-05 2125 0.536E-03 0.272E-02
RMM: 14 -0.162630177324E+04 0.99467E-05 -0.28228E-05 1612 0.293E-03
3479 T= 1536. E= -.14736738E+04 F= -.16263018E+04 E0= -.16263099E+04 EK= 0.56990E+02 SP= 0.96E+02 SK= 0.58E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162607692432E+04 0.22486E+00 -0.14553E+00 2420 0.868E-01 0.640E-01
RMM: 2 -0.162616853956E+04 -0.91615E-01 -0.38389E-01 2901 0.326E-01 0.126E+00
RMM: 3 -0.162631097384E+04 -0.14243E+00 -0.66763E-02 2562 0.145E-01 0.254E+00
RMM: 4 -0.162684641801E+04 -0.53544E+00 -0.62667E-02 2558 0.125E-01 0.447E+00
RMM: 5 -0.162614584419E+04 0.70057E+00 -0.34833E-02 2515 0.103E-01 0.858E-01
RMM: 6 -0.162613723034E+04 0.86139E-02 -0.15737E-02 2538 0.692E-02 0.649E-01
RMM: 7 -0.162611973212E+04 0.17498E-01 -0.52894E-03 2457 0.426E-02 0.346E-01
RMM: 8 -0.162612027157E+04 -0.53944E-03 -0.29569E-03 2543 0.298E-02 0.326E-01
RMM: 9 -0.162612183709E+04 -0.15655E-02 -0.23093E-03 2569 0.238E-02 0.345E-01
RMM: 10 -0.162611747507E+04 0.43620E-02 -0.14631E-03 2534 0.219E-02 0.207E-01
RMM: 11 -0.162611721344E+04 0.26163E-03 -0.86863E-04 2525 0.175E-02 0.145E-01
RMM: 12 -0.162611662268E+04 0.59076E-03 -0.33526E-04 2386 0.122E-02 0.623E-02
RMM: 13 -0.162611659548E+04 0.27194E-04 -0.92748E-05 2237 0.635E-03 0.461E-02
RMM: 14 -0.162611654748E+04 0.47999E-04 -0.35968E-05 1695 0.364E-03 0.229E-02
RMM: 15 -0.162611654239E+04 0.50926E-05 -0.14873E-05 1420 0.237E-03
3480 T= 1542. E= -.14736821E+04 F= -.16261165E+04 E0= -.16261322E+04 EK= 0.57188E+02 SP= 0.95E+02 SK= 0.48E-01
Information: wavefunction orthogonal band 1209 0.8778
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162601196475E+04 0.10458E+00 -0.15332E+00 2422 0.876E-01 0.639E-01
RMM: 2 -0.162610433335E+04 -0.92369E-01 -0.41662E-01 2914 0.335E-01 0.110E+00
RMM: 3 -0.162625879512E+04 -0.15446E+00 -0.66860E-02 2606 0.143E-01 0.270E+00
RMM: 4 -0.162642644873E+04 -0.16765E+00 -0.55242E-02 2555 0.120E-01 0.284E+00
RMM: 5 -0.162623325438E+04 0.19319E+00 -0.36831E-02 2538 0.100E-01 0.215E+00
RMM: 6 -0.162605852119E+04 0.17473E+00 -0.20013E-02 2529 0.797E-02 0.451E-01
RMM: 7 -0.162606004058E+04 -0.15194E-02 -0.78295E-03 2575 0.471E-02 0.386E-01
RMM: 8 -0.162606500521E+04 -0.49646E-02 -0.40404E-03 2511 0.332E-02 0.450E-01
RMM: 9 -0.162605566280E+04 0.93424E-02 -0.19434E-03 2489 0.249E-02 0.223E-01
RMM: 10 -0.162605520392E+04 0.45888E-03 -0.11962E-03 2474 0.219E-02 0.161E-01
RMM: 11 -0.162605513953E+04 0.64382E-04 -0.61309E-04 2466 0.161E-02 0.105E-01
RMM: 12 -0.162605488019E+04 0.25934E-03 -0.29761E-04 2442 0.105E-02 0.799E-02
RMM: 13 -0.162605467703E+04 0.20316E-03 -0.94028E-05 2281 0.642E-03 0.279E-02
RMM: 14 -0.162605466609E+04 0.10939E-04 -0.34364E-05 1662 0.340E-03 0.236E-02
RMM: 15 -0.162605465980E+04 0.62936E-05 -0.13023E-05 1389 0.224E-03
3481 T= 1549. E= -.14736829E+04 F= -.16260547E+04 E0= -.16260721E+04 EK= 0.57480E+02 SP= 0.95E+02 SK= 0.38E-01
Information: wavefunction orthogonal band 1206 0.8891
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162608048224E+04 -0.25816E-01 -0.15285E+00 2421 0.873E-01 0.597E-01
RMM: 2 -0.162646690455E+04 -0.38642E+00 -0.42920E-01 2899 0.342E-01 0.341E+00
RMM: 3 -0.162614703566E+04 0.31987E+00 -0.71091E-02 2571 0.151E-01 0.112E+00
RMM: 4 -0.162659156326E+04 -0.44453E+00 -0.59398E-02 2601 0.118E-01 0.295E+00
RMM: 5 -0.162620996416E+04 0.38160E+00 -0.34788E-02 2528 0.971E-02 0.152E+00
RMM: 6 -0.162612512535E+04 0.84839E-01 -0.14350E-02 2489 0.697E-02 0.376E-01
RMM: 7 -0.162612562701E+04 -0.50165E-03 -0.54945E-03 2526 0.426E-02 0.392E-01
RMM: 8 -0.162612992260E+04 -0.42956E-02 -0.36288E-03 2519 0.333E-02 0.397E-01
RMM: 9 -0.162612522615E+04 0.46965E-02 -0.23072E-03 2536 0.255E-02 0.270E-01
RMM: 10 -0.162612325899E+04 0.19672E-02 -0.11538E-03 2499 0.207E-02 0.149E-01
RMM: 11 -0.162612295584E+04 0.30315E-03 -0.49243E-04 2430 0.146E-02 0.102E-01
RMM: 12 -0.162612280830E+04 0.14754E-03 -0.17328E-04 2294 0.882E-03 0.598E-02
RMM: 13 -0.162612276752E+04 0.40780E-04 -0.61405E-05 2022 0.494E-03 0.260E-02
RMM: 14 -0.162612275992E+04 0.76045E-05 -0.25549E-05 1582 0.296E-03
3482 T= 1560. E= -.14736825E+04 F= -.16261228E+04 E0= -.16261343E+04 EK= 0.57857E+02 SP= 0.95E+02 SK= 0.27E-01
Information: wavefunction orthogonal band 1203 0.8914
Information: wavefunction orthogonal band 1210 0.8646
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162634913355E+04 -0.22637E+00 -0.14681E+00 2420 0.869E-01 0.593E-01
RMM: 2 -0.162659749137E+04 -0.24836E+00 -0.39156E-01 2873 0.333E-01 0.275E+00
RMM: 3 -0.162642140493E+04 0.17609E+00 -0.64490E-02 2597 0.143E-01 0.124E+00
RMM: 4 -0.162654403478E+04 -0.12263E+00 -0.34528E-02 2567 0.998E-02 0.187E+00
RMM: 5 -0.162644005445E+04 0.10398E+00 -0.15252E-02 2467 0.688E-02 0.995E-01
RMM: 6 -0.162639480866E+04 0.45246E-01 -0.85999E-03 2514 0.506E-02 0.434E-01
RMM: 7 -0.162639132032E+04 0.34883E-02 -0.42733E-03 2497 0.384E-02 0.381E-01
RMM: 8 -0.162639199870E+04 -0.67838E-03 -0.26727E-03 2508 0.299E-02 0.307E-01
RMM: 9 -0.162639433780E+04 -0.23391E-02 -0.25701E-03 2622 0.249E-02 0.365E-01
RMM: 10 -0.162638891481E+04 0.54230E-02 -0.14715E-03 2560 0.215E-02 0.160E-01
RMM: 11 -0.162638866590E+04 0.24892E-03 -0.57810E-04 2464 0.150E-02 0.106E-01
RMM: 12 -0.162638846514E+04 0.20076E-03 -0.18640E-04 2303 0.901E-03 0.562E-02
RMM: 13 -0.162638841599E+04 0.49147E-04 -0.61138E-05 2020 0.486E-03 0.281E-02
RMM: 14 -0.162638840484E+04 0.11152E-04 -0.22492E-05 1563 0.283E-03 0.166E-02
RMM: 15 -0.162638840377E+04 0.10659E-05 -0.10476E-05 1377 0.191E-03
3483 T= 1573. E= -.14736896E+04 F= -.16263884E+04 E0= -.16263918E+04 EK= 0.58370E+02 SP= 0.94E+02 SK= 0.16E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162679215022E+04 -0.40375E+00 -0.14870E+00 2421 0.876E-01 0.617E-01
RMM: 2 -0.162688956214E+04 -0.97412E-01 -0.39693E-01 2903 0.331E-01 0.116E+00
RMM: 3 -0.162697263130E+04 -0.83069E-01 -0.64680E-02 2574 0.142E-01 0.193E+00
RMM: 4 -0.162728487715E+04 -0.31225E+00 -0.53242E-02 2592 0.113E-01 0.320E+00
RMM: 5 -0.162691476799E+04 0.37011E+00 -0.22616E-02 2483 0.849E-02 0.188E+00
RMM: 6 -0.162683484604E+04 0.79922E-01 -0.15197E-02 2534 0.693E-02 0.374E-01
RMM: 7 -0.162683953191E+04 -0.46859E-02 -0.73375E-03 2598 0.431E-02 0.415E-01
RMM: 8 -0.162684113861E+04 -0.16067E-02 -0.41019E-03 2521 0.332E-02 0.411E-01
RMM: 9 -0.162683429705E+04 0.68416E-02 -0.23697E-03 2524 0.261E-02 0.242E-01
RMM: 10 -0.162683280339E+04 0.14937E-02 -0.12090E-03 2479 0.220E-02 0.151E-01
RMM: 11 -0.162683272751E+04 0.75886E-04 -0.61869E-04 2454 0.164E-02 0.108E-01
RMM: 12 -0.162683251128E+04 0.21623E-03 -0.23918E-04 2391 0.102E-02 0.701E-02
RMM: 13 -0.162683238242E+04 0.12886E-03 -0.70185E-05 2146 0.560E-03 0.244E-02
RMM: 14 -0.162683237506E+04 0.73651E-05 -0.27744E-05 1605 0.302E-03
3484 T= 1590. E= -.14737099E+04 F= -.16268324E+04 E0= -.16268302E+04 EK= 0.58980E+02 SP= 0.94E+02 SK= 0.67E-02
Information: wavefunction orthogonal band 1205 0.8847
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162721104711E+04 -0.37866E+00 -0.15443E+00 2420 0.891E-01 0.671E-01
RMM: 2 -0.162733937962E+04 -0.12833E+00 -0.42386E-01 2925 0.337E-01 0.128E+00
RMM: 3 -0.162742894863E+04 -0.89569E-01 -0.70391E-02 2571 0.147E-01 0.221E+00
RMM: 4 -0.162769587172E+04 -0.26692E+00 -0.61226E-02 2528 0.127E-01 0.345E+00
RMM: 5 -0.162745067789E+04 0.24519E+00 -0.35306E-02 2499 0.101E-01 0.271E+00
RMM: 6 -0.162725856668E+04 0.19211E+00 -0.18469E-02 2503 0.817E-02 0.458E-01
RMM: 7 -0.162725769717E+04 0.86950E-03 -0.91026E-03 2560 0.506E-02 0.371E-01
RMM: 8 -0.162725507785E+04 0.26193E-02 -0.24064E-03 2436 0.305E-02 0.214E-01
RMM: 9 -0.162726485587E+04 -0.97780E-02 -0.26834E-03 2570 0.262E-02 0.393E-01
RMM: 10 -0.162725535281E+04 0.95031E-02 -0.18051E-03 2564 0.224E-02 0.194E-01
RMM: 11 -0.162725472416E+04 0.62865E-03 -0.69632E-04 2467 0.170E-02 0.136E-01
RMM: 12 -0.162725444398E+04 0.28018E-03 -0.27865E-04 2333 0.112E-02 0.736E-02
RMM: 13 -0.162725437167E+04 0.72313E-04 -0.84513E-05 2232 0.622E-03 0.333E-02
RMM: 14 -0.162725435776E+04 0.13905E-04 -0.32490E-05 1665 0.344E-03 0.212E-02
RMM: 15 -0.162725435636E+04 0.14003E-05 -0.13148E-05 1392 0.225E-03
3485 T= 1603. E= -.14737343E+04 F= -.16272544E+04 E0= -.16272484E+04 EK= 0.59478E+02 SP= 0.94E+02 SK= 0.81E-03
Information: wavefunction orthogonal band 1208 0.8791
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162731280016E+04 -0.58442E-01 -0.16213E+00 2420 0.917E-01 0.702E-01
RMM: 2 -0.162741574137E+04 -0.10294E+00 -0.42309E-01 2910 0.343E-01 0.126E+00
RMM: 3 -0.162758462807E+04 -0.16889E+00 -0.76449E-02 2563 0.154E-01 0.246E+00
RMM: 4 -0.162791511134E+04 -0.33048E+00 -0.49859E-02 2510 0.123E-01 0.437E+00
RMM: 5 -0.162736677483E+04 0.54834E+00 -0.20226E-02 2447 0.879E-02 0.773E-01
RMM: 6 -0.162735891353E+04 0.78613E-02 -0.93054E-03 2501 0.617E-02 0.409E-01
RMM: 7 -0.162737055739E+04 -0.11644E-01 -0.60394E-03 2552 0.399E-02 0.531E-01
RMM: 8 -0.162735898999E+04 0.11567E-01 -0.36123E-03 2540 0.310E-02 0.287E-01
RMM: 9 -0.162735722180E+04 0.17682E-02 -0.13990E-03 2448 0.240E-02 0.173E-01
RMM: 10 -0.162735779234E+04 -0.57053E-03 -0.90073E-04 2463 0.194E-02 0.161E-01
RMM: 11 -0.162736004279E+04 -0.22505E-02 -0.96629E-04 2608 0.155E-02 0.211E-01
RMM: 12 -0.162735693046E+04 0.31123E-02 -0.43972E-04 2469 0.118E-02 0.697E-02
RMM: 13 -0.162735684331E+04 0.87146E-04 -0.10030E-04 2219 0.655E-03 0.336E-02
RMM: 14 -0.162735683103E+04 0.12286E-04 -0.43725E-05 1755 0.359E-03 0.213E-02
RMM: 15 -0.162735682706E+04 0.39710E-05 -0.14627E-05 1432 0.236E-03
3486 T= 1606. E= -.14737395E+04 F= -.16273568E+04 E0= -.16273464E+04 EK= 0.59575E+02 SP= 0.94E+02 SK= 0.86E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162698919540E+04 0.36764E+00 -0.16602E+00 2420 0.930E-01 0.715E-01
RMM: 2 -0.162707397875E+04 -0.84783E-01 -0.43434E-01 2906 0.347E-01 0.117E+00
RMM: 3 -0.162735488505E+04 -0.28091E+00 -0.76857E-02 2584 0.154E-01 0.327E+00
RMM: 4 -0.162773339307E+04 -0.37851E+00 -0.67661E-02 2590 0.128E-01 0.391E+00
RMM: 5 -0.162708651343E+04 0.64688E+00 -0.34736E-02 2516 0.103E-01 0.130E+00
RMM: 6 -0.162704487806E+04 0.41635E-01 -0.17337E-02 2526 0.733E-02 0.700E-01
RMM: 7 -0.162703832039E+04 0.65577E-02 -0.61349E-03 2504 0.458E-02 0.392E-01
RMM: 8 -0.162704131364E+04 -0.29932E-02 -0.31753E-03 2516 0.306E-02 0.389E-01
RMM: 9 -0.162703706778E+04 0.42459E-02 -0.21110E-03 2524 0.239E-02 0.271E-01
RMM: 10 -0.162703483783E+04 0.22299E-02 -0.14979E-03 2533 0.233E-02 0.207E-01
RMM: 11 -0.162703464743E+04 0.19040E-03 -0.80036E-04 2488 0.182E-02 0.151E-01
RMM: 12 -0.162703423828E+04 0.40916E-03 -0.34374E-04 2397 0.121E-02 0.718E-02
RMM: 13 -0.162703414061E+04 0.97668E-04 -0.10580E-04 2287 0.690E-03 0.366E-02
RMM: 14 -0.162703412804E+04 0.12571E-04 -0.44308E-05 1762 0.379E-03 0.260E-02
RMM: 15 -0.162703411898E+04 0.90597E-05 -0.18688E-05 1481 0.256E-03
3487 T= 1595. E= -.14737286E+04 F= -.16270341E+04 E0= -.16270182E+04 EK= 0.59160E+02 SP= 0.94E+02 SK= 0.72E-02
Information: wavefunction orthogonal band 1203 0.8955
Information: wavefunction orthogonal band 1207 0.8924
Information: wavefunction orthogonal band 1209 0.8667
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162637784892E+04 0.65628E+00 -0.15977E+00 2421 0.916E-01 0.681E-01
RMM: 2 -0.162642771733E+04 -0.49868E-01 -0.41160E-01 2909 0.340E-01 0.572E-01
RMM: 3 -0.162719600117E+04 -0.76828E+00 -0.97543E-02 2581 0.164E-01 0.453E+00
RMM: 4 -0.162676085293E+04 0.43515E+00 -0.59240E-02 2469 0.136E-01 0.273E+00
RMM: 5 -0.162657360783E+04 0.18725E+00 -0.29636E-02 2534 0.957E-02 0.265E+00
RMM: 6 -0.162642313609E+04 0.15047E+00 -0.17888E-02 2507 0.765E-02 0.370E-01
RMM: 7 -0.162643059465E+04 -0.74586E-02 -0.87139E-03 2602 0.474E-02 0.416E-01
RMM: 8 -0.162642945034E+04 0.11443E-02 -0.38646E-03 2498 0.321E-02 0.395E-01
RMM: 9 -0.162642268975E+04 0.67606E-02 -0.21559E-03 2500 0.258E-02 0.261E-01
RMM: 10 -0.162642163999E+04 0.10498E-02 -0.12521E-03 2481 0.221E-02 0.163E-01
RMM: 11 -0.162642136625E+04 0.27374E-03 -0.58838E-04 2436 0.165E-02 0.105E-01
RMM: 12 -0.162642139550E+04 -0.29247E-04 -0.25608E-04 2379 0.105E-02 0.930E-02
RMM: 13 -0.162642114706E+04 0.24844E-03 -0.99559E-05 2300 0.614E-03 0.328E-02
RMM: 14 -0.162642112677E+04 0.20294E-04 -0.31987E-05 1657 0.344E-03 0.211E-02
RMM: 15 -0.162642112172E+04 0.50504E-05 -0.13266E-05 1400 0.219E-03
3488 T= 1573. E= -.14737119E+04 F= -.16264211E+04 E0= -.16264001E+04 EK= 0.58370E+02 SP= 0.94E+02 SK= 0.17E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162567603904E+04 0.74509E+00 -0.15666E+00 2420 0.903E-01 0.644E-01
RMM: 2 -0.162583006785E+04 -0.15403E+00 -0.41822E-01 2908 0.338E-01 0.156E+00
RMM: 3 -0.162580436439E+04 0.25703E-01 -0.67005E-02 2580 0.145E-01 0.156E+00
RMM: 4 -0.162612206412E+04 -0.31770E+00 -0.43774E-02 2551 0.113E-01 0.376E+00
RMM: 5 -0.162577743198E+04 0.34463E+00 -0.20423E-02 2474 0.824E-02 0.149E+00
RMM: 6 -0.162572575790E+04 0.51674E-01 -0.11946E-02 2500 0.650E-02 0.454E-01
RMM: 7 -0.162572290990E+04 0.28480E-02 -0.43487E-03 2479 0.388E-02 0.341E-01
RMM: 8 -0.162572719080E+04 -0.42809E-02 -0.29546E-03 2544 0.292E-02 0.372E-01
RMM: 9 -0.162572307859E+04 0.41122E-02 -0.23276E-03 2577 0.240E-02 0.256E-01
RMM: 10 -0.162572008124E+04 0.29974E-02 -0.12716E-03 2513 0.214E-02 0.132E-01
RMM: 11 -0.162571993775E+04 0.14348E-03 -0.54815E-04 2440 0.151E-02 0.101E-01
RMM: 12 -0.162571970722E+04 0.23053E-03 -0.20682E-04 2344 0.926E-03 0.625E-02
RMM: 13 -0.162571959321E+04 0.11401E-03 -0.58403E-05 2055 0.514E-03 0.264E-02
RMM: 14 -0.162571958544E+04 0.77715E-05 -0.21973E-05 1524 0.281E-03
3489 T= 1548. E= -.14736900E+04 F= -.16257196E+04 E0= -.16256960E+04 EK= 0.57430E+02 SP= 0.95E+02 SK= 0.27E-01
Information: wavefunction orthogonal band 1205 0.8874
Information: wavefunction orthogonal band 1207 0.8694
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162508995856E+04 0.62963E+00 -0.14925E+00 2420 0.894E-01 0.646E-01
RMM: 2 -0.162522301654E+04 -0.13306E+00 -0.37993E-01 2889 0.328E-01 0.140E+00
RMM: 3 -0.162523592611E+04 -0.12910E-01 -0.65489E-02 2589 0.142E-01 0.169E+00
RMM: 4 -0.162537277312E+04 -0.13685E+00 -0.40256E-02 2492 0.112E-01 0.319E+00
RMM: 5 -0.162524512865E+04 0.12764E+00 -0.20282E-02 2511 0.800E-02 0.186E+00
RMM: 6 -0.162513809834E+04 0.10703E+00 -0.11563E-02 2494 0.632E-02 0.466E-01
RMM: 7 -0.162513432320E+04 0.37751E-02 -0.51758E-03 2492 0.417E-02 0.396E-01
RMM: 8 -0.162513627646E+04 -0.19533E-02 -0.35863E-03 2549 0.322E-02 0.367E-01
RMM: 9 -0.162513389141E+04 0.23850E-02 -0.28325E-03 2589 0.252E-02 0.280E-01
RMM: 10 -0.162513009932E+04 0.37921E-02 -0.15541E-03 2542 0.226E-02 0.150E-01
RMM: 11 -0.162512966873E+04 0.43059E-03 -0.61474E-04 2429 0.165E-02 0.930E-02
RMM: 12 -0.162512961019E+04 0.58543E-04 -0.21780E-04 2327 0.999E-03 0.582E-02
RMM: 13 -0.162512953642E+04 0.73763E-04 -0.62218E-05 2071 0.519E-03 0.315E-02
RMM: 14 -0.162512951521E+04 0.21217E-04 -0.23823E-05 1540 0.301E-03 0.165E-02
RMM: 15 -0.162512951349E+04 0.17214E-05 -0.93063E-06 1378 0.190E-03
3490 T= 1524. E= -.14736739E+04 F= -.16251295E+04 E0= -.16251076E+04 EK= 0.56554E+02 SP= 0.95E+02 SK= 0.34E-01
Information: wavefunction orthogonal band 1210 0.8806
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162477021287E+04 0.35930E+00 -0.14828E+00 2421 0.898E-01 0.618E-01
RMM: 2 -0.162484576907E+04 -0.75556E-01 -0.36289E-01 2880 0.324E-01 0.128E+00
RMM: 3 -0.162500152976E+04 -0.15576E+00 -0.62070E-02 2616 0.139E-01 0.274E+00
RMM: 4 -0.162529035492E+04 -0.28883E+00 -0.48924E-02 2523 0.116E-01 0.350E+00
RMM: 5 -0.162482774345E+04 0.46261E+00 -0.22007E-02 2482 0.869E-02 0.731E-01
RMM: 6 -0.162483018000E+04 -0.24365E-02 -0.11293E-02 2526 0.593E-02 0.645E-01
RMM: 7 -0.162480998979E+04 0.20190E-01 -0.45975E-03 2472 0.388E-02 0.348E-01
RMM: 8 -0.162481158831E+04 -0.15985E-02 -0.27553E-03 2510 0.300E-02 0.310E-01
RMM: 9 -0.162481583704E+04 -0.42487E-02 -0.29222E-03 2619 0.261E-02 0.409E-01
RMM: 10 -0.162480841789E+04 0.74192E-02 -0.17594E-03 2568 0.233E-02 0.211E-01
RMM: 11 -0.162480838000E+04 0.37889E-04 -0.96366E-04 2520 0.190E-02 0.144E-01
RMM: 12 -0.162480799690E+04 0.38310E-03 -0.37981E-04 2453 0.122E-02 0.834E-02
RMM: 13 -0.162480783757E+04 0.15933E-03 -0.10749E-04 2283 0.695E-03 0.382E-02
RMM: 14 -0.162480782249E+04 0.15077E-04 -0.36328E-05 1699 0.362E-03 0.300E-02
RMM: 15 -0.162480780414E+04 0.18345E-04 -0.16285E-05 1423 0.241E-03 0.161E-02
RMM: 16 -0.162480780041E+04 0.37376E-05 -0.77116E-06 1377 0.174E-03
3491 T= 1508. E= -.14736582E+04 F= -.16248078E+04 E0= -.16247899E+04 EK= 0.55928E+02 SP= 0.95E+02 SK= 0.37E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162485248696E+04 -0.44683E-01 -0.14539E+00 2420 0.882E-01 0.604E-01
RMM: 2 -0.162489365086E+04 -0.41164E-01 -0.36380E-01 2892 0.321E-01 0.528E-01
RMM: 3 -0.162556956002E+04 -0.67591E+00 -0.78813E-02 2562 0.152E-01 0.445E+00
RMM: 4 -0.162511738249E+04 0.45218E+00 -0.41867E-02 2461 0.120E-01 0.271E+00
RMM: 5 -0.162492570126E+04 0.19168E+00 -0.17856E-02 2495 0.809E-02 0.998E-01
RMM: 6 -0.162490390975E+04 0.21792E-01 -0.11458E-02 2560 0.561E-02 0.538E-01
RMM: 7 -0.162489449904E+04 0.94107E-02 -0.41463E-03 2456 0.381E-02 0.405E-01
RMM: 8 -0.162489832365E+04 -0.38246E-02 -0.31144E-03 2531 0.301E-02 0.466E-01
RMM: 9 -0.162489218080E+04 0.61429E-02 -0.21375E-03 2544 0.243E-02 0.269E-01
RMM: 10 -0.162489106008E+04 0.11207E-02 -0.14064E-03 2526 0.224E-02 0.187E-01
RMM: 11 -0.162489107607E+04 -0.15990E-04 -0.95566E-04 2528 0.185E-02 0.146E-01
RMM: 12 -0.162489039904E+04 0.67703E-03 -0.41318E-04 2472 0.126E-02 0.812E-02
RMM: 13 -0.162489023649E+04 0.16255E-03 -0.10831E-04 2298 0.710E-03 0.392E-02
RMM: 14 -0.162489022410E+04 0.12386E-04 -0.35955E-05 1670 0.371E-03 0.255E-02
RMM: 15 -0.162489022041E+04 0.36901E-05 -0.15291E-05 1423 0.240E-03
3492 T= 1501. E= -.14736596E+04 F= -.16248902E+04 E0= -.16248746E+04 EK= 0.55684E+02 SP= 0.96E+02 SK= 0.38E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162524989869E+04 -0.35967E+00 -0.13695E+00 2420 0.847E-01 0.586E-01
RMM: 2 -0.162533210282E+04 -0.82204E-01 -0.36341E-01 2907 0.316E-01 0.124E+00
RMM: 3 -0.162543670569E+04 -0.10460E+00 -0.57340E-02 2617 0.134E-01 0.233E+00
RMM: 4 -0.162589757536E+04 -0.46087E+00 -0.48997E-02 2549 0.111E-01 0.367E+00
RMM: 5 -0.162530098106E+04 0.59659E+00 -0.25177E-02 2503 0.889E-02 0.889E-01
RMM: 6 -0.162529530060E+04 0.56805E-02 -0.99097E-03 2501 0.584E-02 0.480E-01
RMM: 7 -0.162529146643E+04 0.38342E-02 -0.42087E-03 2517 0.358E-02 0.364E-01
RMM: 8 -0.162529698060E+04 -0.55142E-02 -0.34364E-03 2554 0.301E-02 0.417E-01
RMM: 9 -0.162528921709E+04 0.77635E-02 -0.21281E-03 2551 0.239E-02 0.221E-01
RMM: 10 -0.162528822149E+04 0.99560E-03 -0.12440E-03 2519 0.204E-02 0.167E-01
RMM: 11 -0.162528768723E+04 0.53426E-03 -0.61025E-04 2466 0.157E-02 0.106E-01
RMM: 12 -0.162528744046E+04 0.24677E-03 -0.22573E-04 2390 0.980E-03 0.630E-02
RMM: 13 -0.162528734684E+04 0.93620E-04 -0.69920E-05 2133 0.555E-03 0.302E-02
RMM: 14 -0.162528733984E+04 0.70007E-05 -0.26226E-05 1600 0.312E-03
3493 T= 1503. E= -.14736717E+04 F= -.16252873E+04 E0= -.16252702E+04 EK= 0.55743E+02 SP= 0.96E+02 SK= 0.39E-01
Information: wavefunction orthogonal band 1204 0.8912
Information: wavefunction orthogonal band 1205 0.8915
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162566653852E+04 -0.37919E+00 -0.13521E+00 2420 0.847E-01 0.616E-01
RMM: 2 -0.162572262764E+04 -0.56089E-01 -0.34809E-01 2920 0.314E-01 0.922E-01
RMM: 3 -0.162604457406E+04 -0.32195E+00 -0.63264E-02 2562 0.140E-01 0.343E+00
RMM: 4 -0.162618068555E+04 -0.13611E+00 -0.47855E-02 2515 0.116E-01 0.368E+00
RMM: 5 -0.162573258519E+04 0.44810E+00 -0.23613E-02 2494 0.884E-02 0.835E-01
RMM: 6 -0.162571174868E+04 0.20837E-01 -0.10047E-02 2513 0.578E-02 0.495E-01
RMM: 7 -0.162570423478E+04 0.75139E-02 -0.41872E-03 2466 0.385E-02 0.360E-01
RMM: 8 -0.162570449987E+04 -0.26509E-03 -0.19574E-03 2449 0.278E-02 0.260E-01
RMM: 9 -0.162570946638E+04 -0.49665E-02 -0.19818E-03 2576 0.225E-02 0.350E-01
RMM: 10 -0.162570355415E+04 0.59122E-02 -0.14058E-03 2581 0.194E-02 0.167E-01
RMM: 11 -0.162570299306E+04 0.56109E-03 -0.71788E-04 2508 0.165E-02 0.128E-01
RMM: 12 -0.162570266986E+04 0.32319E-03 -0.29934E-04 2398 0.113E-02 0.584E-02
RMM: 13 -0.162570262197E+04 0.47899E-04 -0.81982E-05 2227 0.603E-03 0.359E-02
RMM: 14 -0.162570260805E+04 0.13917E-04 -0.31646E-05 1655 0.341E-03 0.278E-02
RMM: 15 -0.162570259976E+04 0.82926E-05 -0.12754E-05 1386 0.220E-03
3494 T= 1504. E= -.14736904E+04 F= -.16257026E+04 E0= -.16256805E+04 EK= 0.55812E+02 SP= 0.96E+02 SK= 0.40E-01
Information: wavefunction orthogonal band 1208 0.8993
Information: wavefunction orthogonal band 1209 0.8861
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162585284761E+04 -0.15024E+00 -0.14341E+00 2421 0.884E-01 0.628E-01
RMM: 2 -0.162588496872E+04 -0.32121E-01 -0.33557E-01 2885 0.321E-01 0.362E-01
RMM: 3 -0.162667476679E+04 -0.78980E+00 -0.88677E-02 2551 0.160E-01 0.410E+00
RMM: 4 -0.162592088352E+04 0.75388E+00 -0.36637E-02 2440 0.114E-01 0.990E-01
RMM: 5 -0.162596413725E+04 -0.43254E-01 -0.16692E-02 2617 0.687E-02 0.184E+00
RMM: 6 -0.162589923725E+04 0.64900E-01 -0.85825E-03 2483 0.521E-02 0.585E-01
RMM: 7 -0.162589225486E+04 0.69824E-02 -0.44614E-03 2489 0.380E-02 0.393E-01
RMM: 8 -0.162588890670E+04 0.33482E-02 -0.17206E-03 2438 0.259E-02 0.232E-01
RMM: 9 -0.162588996445E+04 -0.10577E-02 -0.14731E-03 2520 0.225E-02 0.283E-01
RMM: 10 -0.162589319102E+04 -0.32266E-02 -0.21113E-03 2712 0.226E-02 0.329E-01
RMM: 11 -0.162588849766E+04 0.46934E-02 -0.15698E-03 2665 0.202E-02 0.130E-01
RMM: 12 -0.162588801293E+04 0.48473E-03 -0.38608E-04 2441 0.123E-02 0.731E-02
RMM: 13 -0.162588786675E+04 0.14618E-03 -0.99230E-05 2266 0.651E-03 0.349E-02
RMM: 14 -0.162588785063E+04 0.16120E-04 -0.32034E-05 1671 0.347E-03 0.250E-02
RMM: 15 -0.162588784704E+04 0.35973E-05 -0.13771E-05 1401 0.229E-03
3495 T= 1501. E= -.14736862E+04 F= -.16258878E+04 E0= -.16258590E+04 EK= 0.55669E+02 SP= 0.96E+02 SK= 0.40E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162590533532E+04 -0.17485E-01 -0.14849E+00 2420 0.896E-01 0.657E-01
RMM: 2 -0.162594826577E+04 -0.42930E-01 -0.35796E-01 2906 0.325E-01 0.653E-01
RMM: 3 -0.162669521875E+04 -0.74695E+00 -0.81616E-02 2570 0.155E-01 0.522E+00
RMM: 4 -0.162607482281E+04 0.62040E+00 -0.38834E-02 2460 0.119E-01 0.178E+00
RMM: 5 -0.162598235689E+04 0.92466E-01 -0.16158E-02 2505 0.759E-02 0.105E+00
RMM: 6 -0.162595930185E+04 0.23055E-01 -0.11247E-02 2560 0.556E-02 0.585E-01
RMM: 7 -0.162594687087E+04 0.12431E-01 -0.45099E-03 2471 0.382E-02 0.405E-01
RMM: 8 -0.162595041677E+04 -0.35459E-02 -0.33896E-03 2542 0.314E-02 0.468E-01
RMM: 9 -0.162594425385E+04 0.61629E-02 -0.22958E-03 2556 0.252E-02 0.282E-01
RMM: 10 -0.162594312553E+04 0.11283E-02 -0.14679E-03 2521 0.232E-02 0.226E-01
RMM: 11 -0.162594264318E+04 0.48235E-03 -0.85411E-04 2501 0.186E-02 0.156E-01
RMM: 12 -0.162594229798E+04 0.34521E-03 -0.33697E-04 2361 0.122E-02 0.618E-02
RMM: 13 -0.162594227396E+04 0.24020E-04 -0.93041E-05 2265 0.627E-03 0.462E-02
RMM: 14 -0.162594223506E+04 0.38902E-04 -0.37613E-05 1716 0.343E-03 0.235E-02
RMM: 15 -0.162594222416E+04 0.10894E-04 -0.13403E-05 1387 0.221E-03 0.178E-02
RMM: 16 -0.162594221978E+04 0.43794E-05 -0.63369E-06 1358 0.155E-03
3496 T= 1494. E= -.14736644E+04 F= -.16259422E+04 E0= -.16259072E+04 EK= 0.55414E+02 SP= 0.97E+02 SK= 0.39E-01
Information: wavefunction orthogonal band 1207 0.8751
Information: wavefunction orthogonal band 1209 0.8989
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162618060114E+04 -0.23838E+00 -0.13751E+00 2420 0.864E-01 0.601E-01
RMM: 2 -0.162623058732E+04 -0.49986E-01 -0.33214E-01 2899 0.311E-01 0.977E-01
RMM: 3 -0.162649883091E+04 -0.26824E+00 -0.58972E-02 2612 0.135E-01 0.338E+00
RMM: 4 -0.162626233981E+04 0.23649E+00 -0.26062E-02 2512 0.912E-02 0.105E+00
RMM: 5 -0.162626014029E+04 0.21995E-02 -0.11287E-02 2476 0.633E-02 0.998E-01
RMM: 6 -0.162622575017E+04 0.34390E-01 -0.59712E-03 2579 0.392E-02 0.488E-01
RMM: 7 -0.162621996194E+04 0.57882E-02 -0.40009E-03 2510 0.360E-02 0.388E-01
RMM: 8 -0.162622333437E+04 -0.33724E-02 -0.31149E-03 2569 0.294E-02 0.450E-01
RMM: 9 -0.162621657006E+04 0.67643E-02 -0.20836E-03 2565 0.236E-02 0.258E-01
RMM: 10 -0.162621541742E+04 0.11526E-02 -0.12625E-03 2533 0.214E-02 0.179E-01
RMM: 11 -0.162621498574E+04 0.43168E-03 -0.61619E-04 2478 0.159E-02 0.107E-01
RMM: 12 -0.162621471132E+04 0.27442E-03 -0.20375E-04 2327 0.918E-03 0.566E-02
RMM: 13 -0.162621462985E+04 0.81467E-04 -0.56815E-05 2026 0.490E-03 0.227E-02
RMM: 14 -0.162621462128E+04 0.85703E-05 -0.19789E-05 1502 0.260E-03
3497 T= 1492. E= -.14736576E+04 F= -.16262146E+04 E0= -.16261752E+04 EK= 0.55368E+02 SP= 0.97E+02 SK= 0.38E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162682892716E+04 -0.61430E+00 -0.13014E+00 2420 0.832E-01 0.584E-01
RMM: 2 -0.162690634239E+04 -0.77415E-01 -0.34358E-01 2919 0.304E-01 0.119E+00
RMM: 3 -0.162700397611E+04 -0.97634E-01 -0.54171E-02 2571 0.131E-01 0.210E+00
RMM: 4 -0.162768565018E+04 -0.68167E+00 -0.54895E-02 2557 0.116E-01 0.509E+00
RMM: 5 -0.162687506795E+04 0.81058E+00 -0.30284E-02 2503 0.992E-02 0.644E-01
RMM: 6 -0.162688300556E+04 -0.79376E-02 -0.11364E-02 2523 0.626E-02 0.545E-01
RMM: 7 -0.162686862951E+04 0.14376E-01 -0.47051E-03 2488 0.384E-02 0.379E-01
RMM: 8 -0.162686698448E+04 0.16450E-02 -0.24982E-03 2486 0.286E-02 0.263E-01
RMM: 9 -0.162686779191E+04 -0.80744E-03 -0.17823E-03 2548 0.207E-02 0.322E-01
RMM: 10 -0.162686452638E+04 0.32655E-02 -0.90167E-04 2482 0.182E-02 0.157E-01
RMM: 11 -0.162686452771E+04 -0.13328E-05 -0.64612E-04 2521 0.153E-02 0.134E-01
RMM: 12 -0.162686419632E+04 0.33139E-03 -0.27574E-04 2380 0.109E-02 0.608E-02
RMM: 13 -0.162686411127E+04 0.85055E-04 -0.78453E-05 2206 0.584E-03 0.328E-02
RMM: 14 -0.162686409270E+04 0.18570E-04 -0.30885E-05 1637 0.314E-03 0.197E-02
RMM: 15 -0.162686408586E+04 0.68364E-05 -0.10784E-05 1379 0.195E-03
3498 T= 1501. E= -.14736735E+04 F= -.16268641E+04 E0= -.16268232E+04 EK= 0.55683E+02 SP= 0.97E+02 SK= 0.37E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162760758952E+04 -0.74350E+00 -0.13781E+00 2421 0.841E-01 0.582E-01
RMM: 2 -0.162768071787E+04 -0.73128E-01 -0.38458E-01 2944 0.311E-01 0.851E-01
RMM: 3 -0.162784578199E+04 -0.16506E+00 -0.59514E-02 2593 0.135E-01 0.208E+00
RMM: 4 -0.162773454990E+04 0.11123E+00 -0.35930E-02 2476 0.106E-01 0.154E+00
RMM: 5 -0.162768690375E+04 0.47646E-01 -0.13576E-02 2458 0.727E-02 0.135E+00
RMM: 6 -0.162767363079E+04 0.13273E-01 -0.68074E-03 2607 0.422E-02 0.930E-01
RMM: 7 -0.162765001789E+04 0.23613E-01 -0.43028E-03 2512 0.367E-02 0.316E-01
RMM: 8 -0.162765472798E+04 -0.47101E-02 -0.29059E-03 2540 0.289E-02 0.384E-01
RMM: 9 -0.162764923806E+04 0.54899E-02 -0.19811E-03 2551 0.230E-02 0.253E-01
RMM: 10 -0.162764759233E+04 0.16457E-02 -0.10237E-03 2499 0.201E-02 0.162E-01
RMM: 11 -0.162764736990E+04 0.22243E-03 -0.55083E-04 2462 0.157E-02 0.113E-01
RMM: 12 -0.162764730928E+04 0.60619E-04 -0.25155E-04 2336 0.103E-02 0.820E-02
RMM: 13 -0.162764719516E+04 0.11412E-03 -0.75722E-05 2220 0.608E-03 0.311E-02
RMM: 14 -0.162764718751E+04 0.76489E-05 -0.23218E-05 1567 0.307E-03
3499 T= 1513. E= -.14736946E+04 F= -.16276472E+04 E0= -.16276084E+04 EK= 0.56123E+02 SP= 0.98E+02 SK= 0.39E-01
Information: wavefunction orthogonal band 1206 0.8901
Information: wavefunction orthogonal band 1210 0.8736
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162815766545E+04 -0.51047E+00 -0.14043E+00 2421 0.857E-01 0.634E-01
RMM: 2 -0.162821077495E+04 -0.53109E-01 -0.37727E-01 2924 0.315E-01 0.673E-01
RMM: 3 -0.162864984551E+04 -0.43907E+00 -0.71446E-02 2552 0.146E-01 0.334E+00
RMM: 4 -0.162853043044E+04 0.11942E+00 -0.43871E-02 2461 0.120E-01 0.378E+00
RMM: 5 -0.162825933840E+04 0.27109E+00 -0.19627E-02 2486 0.849E-02 0.112E+00
RMM: 6 -0.162820707636E+04 0.52262E-01 -0.10731E-02 2518 0.590E-02 0.530E-01
RMM: 7 -0.162819927311E+04 0.78032E-02 -0.42033E-03 2466 0.394E-02 0.373E-01
RMM: 8 -0.162819768914E+04 0.15840E-02 -0.19796E-03 2436 0.275E-02 0.257E-01
RMM: 9 -0.162819995841E+04 -0.22693E-02 -0.15702E-03 2530 0.223E-02 0.309E-01
RMM: 10 -0.162819946408E+04 0.49433E-03 -0.19836E-03 2695 0.212E-02 0.246E-01
RMM: 11 -0.162819719423E+04 0.22699E-02 -0.11203E-03 2594 0.178E-02 0.141E-01
RMM: 12 -0.162819660363E+04 0.59059E-03 -0.34151E-04 2431 0.119E-02 0.589E-02
RMM: 13 -0.162819654489E+04 0.58748E-04 -0.85661E-05 2260 0.627E-03 0.368E-02
RMM: 14 -0.162819653359E+04 0.11298E-04 -0.29520E-05 1629 0.323E-03 0.271E-02
RMM: 15 -0.162819652651E+04 0.70749E-05 -0.14452E-05 1411 0.232E-03
3500 T= 1518. E= -.14737100E+04 F= -.16281965E+04 E0= -.16281634E+04 EK= 0.56322E+02 SP= 0.98E+02 SK= 0.42E-01
Information: wavefunction orthogonal band 1207 0.8569
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162828496968E+04 -0.88436E-01 -0.14282E+00 2420 0.863E-01 0.633E-01
RMM: 2 -0.162836273942E+04 -0.77770E-01 -0.37142E-01 2899 0.320E-01 0.135E+00
RMM: 3 -0.162850077592E+04 -0.13804E+00 -0.58727E-02 2594 0.137E-01 0.265E+00
RMM: 4 -0.162843816355E+04 0.62612E-01 -0.23729E-02 2503 0.912E-02 0.156E+00
RMM: 5 -0.162833031165E+04 0.10785E+00 -0.84923E-03 2491 0.551E-02 0.533E-01
RMM: 6 -0.162833292096E+04 -0.26093E-02 -0.60296E-03 2569 0.418E-02 0.456E-01
RMM: 7 -0.162832745246E+04 0.54685E-02 -0.32857E-03 2496 0.307E-02 0.348E-01
RMM: 8 -0.162832545796E+04 0.19945E-02 -0.18722E-03 2509 0.253E-02 0.290E-01
RMM: 9 -0.162832847560E+04 -0.30176E-02 -0.18620E-03 2606 0.218E-02 0.365E-01
RMM: 10 -0.162832406888E+04 0.44067E-02 -0.14947E-03 2602 0.209E-02 0.216E-01
RMM: 11 -0.162832348020E+04 0.58869E-03 -0.65187E-04 2490 0.163E-02 0.969E-02
RMM: 12 -0.162832337045E+04 0.10975E-03 -0.22011E-04 2314 0.970E-03 0.619E-02
RMM: 13 -0.162832328504E+04 0.85406E-04 -0.66801E-05 2100 0.515E-03 0.333E-02
RMM: 14 -0.162832326148E+04 0.23564E-04 -0.21188E-05 1524 0.278E-03 0.199E-02
RMM: 15 -0.162832325651E+04 0.49675E-05 -0.91557E-06 1378 0.183E-03
3501 T= 1512. E= -.14737057E+04 F= -.16283233E+04 E0= -.16282975E+04 EK= 0.56100E+02 SP= 0.98E+02 SK= 0.46E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162805491346E+04 0.26835E+00 -0.14666E+00 2420 0.864E-01 0.610E-01
RMM: 2 -0.162809933988E+04 -0.44426E-01 -0.38659E-01 2919 0.325E-01 0.564E-01
RMM: 3 -0.162888413381E+04 -0.78479E+00 -0.84492E-02 2589 0.155E-01 0.558E+00
RMM: 4 -0.162815150787E+04 0.73263E+00 -0.41150E-02 2460 0.122E-01 0.111E+00
RMM: 5 -0.162818191283E+04 -0.30405E-01 -0.19735E-02 2520 0.812E-02 0.133E+00
RMM: 6 -0.162812677033E+04 0.55142E-01 -0.10023E-02 2510 0.525E-02 0.867E-01
RMM: 7 -0.162809774546E+04 0.29025E-01 -0.50724E-03 2489 0.429E-02 0.345E-01
RMM: 8 -0.162810086111E+04 -0.31157E-02 -0.27737E-03 2505 0.302E-02 0.442E-01
RMM: 9 -0.162809853656E+04 0.23245E-02 -0.20401E-03 2544 0.240E-02 0.264E-01
RMM: 10 -0.162809722454E+04 0.13120E-02 -0.13992E-03 2549 0.200E-02 0.218E-01
RMM: 11 -0.162809640063E+04 0.82390E-03 -0.80185E-04 2515 0.167E-02 0.160E-01
RMM: 12 -0.162809572968E+04 0.67095E-03 -0.34685E-04 2449 0.119E-02 0.731E-02
RMM: 13 -0.162809563148E+04 0.98202E-04 -0.10092E-04 2272 0.672E-03 0.387E-02
RMM: 14 -0.162809560808E+04 0.23396E-04 -0.35346E-05 1679 0.348E-03 0.194E-02
RMM: 15 -0.162809560435E+04 0.37327E-05 -0.13974E-05 1408 0.217E-03
3502 T= 1497. E= -.14736932E+04 F= -.16280956E+04 E0= -.16280769E+04 EK= 0.55524E+02 SP= 0.99E+02 SK= 0.47E-01
Information: wavefunction orthogonal band 1209 0.8679
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162767411144E+04 0.42150E+00 -0.15033E+00 2425 0.861E-01 0.578E-01
RMM: 2 -0.162774491799E+04 -0.70807E-01 -0.42417E-01 2936 0.330E-01 0.109E+00
RMM: 3 -0.162789471945E+04 -0.14980E+00 -0.59563E-02 2612 0.138E-01 0.260E+00
RMM: 4 -0.162782246008E+04 0.72259E-01 -0.30043E-02 2510 0.985E-02 0.157E+00
RMM: 5 -0.162777409981E+04 0.48360E-01 -0.12525E-02 2490 0.648E-02 0.104E+00
RMM: 6 -0.162772898244E+04 0.45117E-01 -0.85009E-03 2581 0.469E-02 0.478E-01
RMM: 7 -0.162772056757E+04 0.84149E-02 -0.33486E-03 2472 0.341E-02 0.286E-01
RMM: 8 -0.162772649488E+04 -0.59273E-02 -0.25544E-03 2542 0.264E-02 0.410E-01
RMM: 9 -0.162772012807E+04 0.63668E-02 -0.17524E-03 2548 0.219E-02 0.266E-01
RMM: 10 -0.162771955576E+04 0.57232E-03 -0.11508E-03 2521 0.204E-02 0.204E-01
RMM: 11 -0.162771887807E+04 0.67768E-03 -0.66135E-04 2501 0.161E-02 0.110E-01
RMM: 12 -0.162771862441E+04 0.25366E-03 -0.24934E-04 2332 0.105E-02 0.663E-02
RMM: 13 -0.162771855821E+04 0.66203E-04 -0.71451E-05 2154 0.572E-03 0.324E-02
RMM: 14 -0.162771854892E+04 0.92902E-05 -0.22326E-05 1552 0.296E-03
3503 T= 1477. E= -.14736845E+04 F= -.16277185E+04 E0= -.16277050E+04 EK= 0.54802E+02 SP= 0.99E+02 SK= 0.44E-01
Information: wavefunction orthogonal band 1210 0.8944
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162731426645E+04 0.40429E+00 -0.14461E+00 2425 0.840E-01 0.581E-01
RMM: 2 -0.162745286245E+04 -0.13860E+00 -0.43472E-01 2933 0.327E-01 0.190E+00
RMM: 3 -0.162742381384E+04 0.29049E-01 -0.57427E-02 2596 0.136E-01 0.163E+00
RMM: 4 -0.162743276226E+04 -0.89484E-02 -0.29035E-02 2566 0.953E-02 0.126E+00
RMM: 5 -0.162746577537E+04 -0.33013E-01 -0.14675E-02 2514 0.646E-02 0.163E+00
RMM: 6 -0.162736270596E+04 0.10307E+00 -0.67759E-03 2493 0.463E-02 0.445E-01
RMM: 7 -0.162736195334E+04 0.75262E-03 -0.30335E-03 2472 0.343E-02 0.306E-01
RMM: 8 -0.162736908564E+04 -0.71323E-02 -0.32944E-03 2613 0.271E-02 0.447E-01
RMM: 9 -0.162736043430E+04 0.86513E-02 -0.22407E-03 2603 0.243E-02 0.190E-01
RMM: 10 -0.162736022408E+04 0.21021E-03 -0.10252E-03 2500 0.193E-02 0.172E-01
RMM: 11 -0.162735981583E+04 0.40826E-03 -0.54696E-04 2490 0.140E-02 0.926E-02
RMM: 12 -0.162735943809E+04 0.37774E-03 -0.17983E-04 2357 0.838E-03 0.439E-02
RMM: 13 -0.162735937086E+04 0.67226E-04 -0.53961E-05 1983 0.461E-03 0.266E-02
RMM: 14 -0.162735936124E+04 0.96177E-05 -0.18533E-05 1456 0.270E-03
3504 T= 1459. E= -.14736781E+04 F= -.16273594E+04 E0= -.16273483E+04 EK= 0.54121E+02 SP= 0.10E+03 SK= 0.37E-01
Information: wavefunction orthogonal band 1200 0.8860
Information: wavefunction orthogonal band 1202 0.8722
Information: wavefunction orthogonal band 1205 0.8993
Information: wavefunction orthogonal band 1208 0.8976
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162704422978E+04 0.31514E+00 -0.13167E+00 2422 0.819E-01 0.552E-01
RMM: 2 -0.162719201782E+04 -0.14779E+00 -0.36666E-01 2907 0.313E-01 0.206E+00
RMM: 3 -0.162713406326E+04 0.57955E-01 -0.54038E-02 2599 0.132E-01 0.148E+00
RMM: 4 -0.162730315779E+04 -0.16909E+00 -0.30684E-02 2562 0.946E-02 0.211E+00
RMM: 5 -0.162711023512E+04 0.19292E+00 -0.14187E-02 2479 0.665E-02 0.927E-01
RMM: 6 -0.162709091249E+04 0.19323E-01 -0.80458E-03 2524 0.500E-02 0.488E-01
RMM: 7 -0.162708421799E+04 0.66945E-02 -0.27755E-03 2442 0.318E-02 0.307E-01
RMM: 8 -0.162708275751E+04 0.14605E-02 -0.14227E-03 2461 0.230E-02 0.213E-01
RMM: 9 -0.162708295182E+04 -0.19431E-03 -0.11341E-03 2526 0.205E-02 0.181E-01
RMM: 10 -0.162708626138E+04 -0.33096E-02 -0.14508E-03 2702 0.179E-02 0.306E-01
RMM: 11 -0.162708228452E+04 0.39769E-02 -0.76089E-04 2565 0.148E-02 0.989E-02
RMM: 12 -0.162708214855E+04 0.13597E-03 -0.23820E-04 2345 0.950E-03 0.500E-02
RMM: 13 -0.162708211099E+04 0.37558E-04 -0.62713E-05 2026 0.494E-03 0.320E-02
RMM: 14 -0.162708208882E+04 0.22167E-04 -0.32357E-05 1648 0.290E-03 0.197E-02
RMM: 15 -0.162708208413E+04 0.46897E-05 -0.91435E-06 1377 0.187E-03
3505 T= 1444. E= -.14736772E+04 F= -.16270821E+04 E0= -.16270726E+04 EK= 0.53555E+02 SP= 0.10E+03 SK= 0.27E-01
Information: wavefunction orthogonal band 1206 0.8958
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162686385518E+04 0.21823E+00 -0.13506E+00 2420 0.838E-01 0.579E-01
RMM: 2 -0.162690251052E+04 -0.38655E-01 -0.34054E-01 2899 0.314E-01 0.500E-01
RMM: 3 -0.162762119994E+04 -0.71869E+00 -0.78307E-02 2605 0.148E-01 0.509E+00
RMM: 4 -0.162696467202E+04 0.65653E+00 -0.38384E-02 2464 0.116E-01 0.117E+00
RMM: 5 -0.162694284083E+04 0.21831E-01 -0.16750E-02 2521 0.768E-02 0.101E+00
RMM: 6 -0.162692721961E+04 0.15621E-01 -0.81945E-03 2534 0.461E-02 0.876E-01
RMM: 7 -0.162690155473E+04 0.25665E-01 -0.42003E-03 2482 0.391E-02 0.335E-01
RMM: 8 -0.162690246718E+04 -0.91245E-03 -0.19569E-03 2451 0.271E-02 0.300E-01
RMM: 9 -0.162690392897E+04 -0.14618E-02 -0.19261E-03 2589 0.225E-02 0.345E-01
RMM: 10 -0.162690131563E+04 0.26133E-02 -0.15841E-03 2601 0.216E-02 0.231E-01
RMM: 11 -0.162690025506E+04 0.10606E-02 -0.79835E-04 2509 0.172E-02 0.131E-01
RMM: 12 -0.162689993982E+04 0.31524E-03 -0.33462E-04 2450 0.113E-02 0.714E-02
RMM: 13 -0.162689974915E+04 0.19067E-03 -0.91859E-05 2277 0.625E-03 0.318E-02
RMM: 14 -0.162689973318E+04 0.15975E-04 -0.34425E-05 1653 0.323E-03 0.233E-02
RMM: 15 -0.162689972519E+04 0.79844E-05 -0.13432E-05 1398 0.221E-03
3506 T= 1433. E= -.14736651E+04 F= -.16268997E+04 E0= -.16268918E+04 EK= 0.53148E+02 SP= 0.10E+03 SK= 0.17E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162689579440E+04 0.39388E-02 -0.14307E+00 2423 0.856E-01 0.609E-01
RMM: 2 -0.162696099543E+04 -0.65201E-01 -0.36995E-01 2900 0.325E-01 0.842E-01
RMM: 3 -0.162719143301E+04 -0.23044E+00 -0.67192E-02 2590 0.142E-01 0.243E+00
RMM: 4 -0.162720559851E+04 -0.14166E-01 -0.36509E-02 2502 0.106E-01 0.243E+00
RMM: 5 -0.162699186937E+04 0.21373E+00 -0.15986E-02 2535 0.715E-02 0.168E+00
RMM: 6 -0.162694033534E+04 0.51534E-01 -0.11225E-02 2512 0.592E-02 0.463E-01
RMM: 7 -0.162693601921E+04 0.43161E-02 -0.35186E-03 2444 0.382E-02 0.326E-01
RMM: 8 -0.162693986808E+04 -0.38489E-02 -0.24595E-03 2531 0.274E-02 0.336E-01
RMM: 9 -0.162693751617E+04 0.23519E-02 -0.20941E-03 2591 0.229E-02 0.306E-01
RMM: 10 -0.162693546005E+04 0.20561E-02 -0.13726E-03 2535 0.223E-02 0.185E-01
RMM: 11 -0.162693525052E+04 0.20953E-03 -0.79545E-04 2514 0.170E-02 0.120E-01
RMM: 12 -0.162693479317E+04 0.45736E-03 -0.28728E-04 2382 0.109E-02 0.574E-02
RMM: 13 -0.162693470608E+04 0.87084E-04 -0.78006E-05 2217 0.580E-03 0.331E-02
RMM: 14 -0.162693468356E+04 0.22524E-04 -0.27146E-05 1607 0.313E-03 0.178E-02
RMM: 15 -0.162693468002E+04 0.35336E-05 -0.11477E-05 1379 0.207E-03
3507 T= 1429. E= -.14736532E+04 F= -.16269347E+04 E0= -.16269280E+04 EK= 0.53019E+02 SP= 0.10E+03 SK= 0.85E-02
Information: wavefunction orthogonal band 1208 0.8875
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162728369735E+04 -0.34901E+00 -0.14369E+00 2420 0.847E-01 0.596E-01
RMM: 2 -0.162733485623E+04 -0.51159E-01 -0.40006E-01 2928 0.327E-01 0.560E-01
RMM: 3 -0.162778548051E+04 -0.45062E+00 -0.74855E-02 2587 0.147E-01 0.311E+00
RMM: 4 -0.162750714937E+04 0.27833E+00 -0.40271E-02 2464 0.114E-01 0.204E+00
RMM: 5 -0.162746825513E+04 0.38894E-01 -0.22229E-02 2550 0.804E-02 0.247E+00
RMM: 6 -0.162733049401E+04 0.13776E+00 -0.13108E-02 2502 0.652E-02 0.450E-01
RMM: 7 -0.162732924548E+04 0.12485E-02 -0.54950E-03 2479 0.448E-02 0.381E-01
RMM: 8 -0.162733829768E+04 -0.90522E-02 -0.44939E-03 2575 0.330E-02 0.477E-01
RMM: 9 -0.162732686009E+04 0.11438E-01 -0.25232E-03 2559 0.259E-02 0.189E-01
RMM: 10 -0.162732686557E+04 -0.54752E-05 -0.12105E-03 2482 0.216E-02 0.171E-01
RMM: 11 -0.162732648930E+04 0.37627E-03 -0.83662E-04 2517 0.166E-02 0.128E-01
RMM: 12 -0.162732590086E+04 0.58844E-03 -0.28159E-04 2404 0.109E-02 0.538E-02
RMM: 13 -0.162732581652E+04 0.84338E-04 -0.79769E-05 2195 0.581E-03 0.258E-02
RMM: 14 -0.162732581822E+04 -0.16975E-05 -0.30884E-05 1623 0.308E-03
3508 T= 1437. E= -.14736501E+04 F= -.16273258E+04 E0= -.16273207E+04 EK= 0.53298E+02 SP= 0.10E+03 SK= 0.30E-02
Information: wavefunction orthogonal band 1207 0.8743
Information: wavefunction orthogonal band 1209 0.8969
Information: wavefunction orthogonal band 1210 0.8862
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162807234554E+04 -0.74653E+00 -0.13763E+00 2421 0.837E-01 0.597E-01
RMM: 2 -0.162813469861E+04 -0.62353E-01 -0.35647E-01 2914 0.320E-01 0.922E-01
RMM: 3 -0.162836036526E+04 -0.22567E+00 -0.59091E-02 2619 0.134E-01 0.279E+00
RMM: 4 -0.162819846612E+04 0.16190E+00 -0.36503E-02 2485 0.108E-01 0.144E+00
RMM: 5 -0.162825101692E+04 -0.52551E-01 -0.18835E-02 2508 0.753E-02 0.207E+00
RMM: 6 -0.162811705474E+04 0.13396E+00 -0.10489E-02 2500 0.572E-02 0.482E-01
RMM: 7 -0.162811403484E+04 0.30199E-02 -0.46047E-03 2482 0.408E-02 0.350E-01
RMM: 8 -0.162812086537E+04 -0.68305E-02 -0.39371E-03 2590 0.306E-02 0.425E-01
RMM: 9 -0.162811138311E+04 0.94823E-02 -0.25917E-03 2584 0.250E-02 0.247E-01
RMM: 10 -0.162811047239E+04 0.91072E-03 -0.14180E-03 2528 0.221E-02 0.180E-01
RMM: 11 -0.162810987141E+04 0.60098E-03 -0.72112E-04 2487 0.162E-02 0.114E-01
RMM: 12 -0.162810948488E+04 0.38653E-03 -0.25801E-04 2400 0.103E-02 0.516E-02
RMM: 13 -0.162810940609E+04 0.78786E-04 -0.71568E-05 2168 0.556E-03 0.324E-02
RMM: 14 -0.162810939315E+04 0.12940E-04 -0.24603E-05 1586 0.296E-03 0.213E-02
RMM: 15 -0.162810938893E+04 0.42162E-05 -0.96976E-06 1374 0.192E-03
3509 T= 1456. E= -.14736603E+04 F= -.16281094E+04 E0= -.16281074E+04 EK= 0.54012E+02 SP= 0.10E+03 SK= 0.65E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162917256441E+04 -0.10632E+01 -0.14075E+00 2420 0.842E-01 0.619E-01
RMM: 2 -0.162922839057E+04 -0.55826E-01 -0.36770E-01 2911 0.323E-01 0.920E-01
RMM: 3 -0.162952816502E+04 -0.29977E+00 -0.63524E-02 2591 0.140E-01 0.320E+00
RMM: 4 -0.162928174514E+04 0.24642E+00 -0.32452E-02 2481 0.104E-01 0.166E+00
RMM: 5 -0.162926685851E+04 0.14887E-01 -0.14084E-02 2462 0.723E-02 0.108E+00
RMM: 6 -0.162922381353E+04 0.43045E-01 -0.65585E-03 2545 0.434E-02 0.531E-01
RMM: 7 -0.162921392447E+04 0.98891E-02 -0.42382E-03 2496 0.380E-02 0.372E-01
RMM: 8 -0.162921802836E+04 -0.41039E-02 -0.35674E-03 2584 0.312E-02 0.427E-01
RMM: 9 -0.162921190051E+04 0.61279E-02 -0.21363E-03 2567 0.235E-02 0.192E-01
RMM: 10 -0.162921122040E+04 0.68011E-03 -0.11911E-03 2528 0.203E-02 0.168E-01
RMM: 11 -0.162921061661E+04 0.60379E-03 -0.59760E-04 2474 0.154E-02 0.887E-02
RMM: 12 -0.162921050683E+04 0.10978E-03 -0.21655E-04 2391 0.915E-03 0.640E-02
RMM: 13 -0.162921033489E+04 0.17194E-03 -0.71344E-05 2180 0.546E-03 0.258E-02
RMM: 14 -0.162921032920E+04 0.56906E-05 -0.22986E-05 1563 0.291E-03
3510 T= 1484. E= -.14736860E+04 F= -.16292103E+04 E0= -.16292127E+04 EK= 0.55065E+02 SP= 0.10E+03 SK= 0.79E-04
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163038382363E+04 -0.11735E+01 -0.14608E+00 2420 0.846E-01 0.610E-01
RMM: 2 -0.163049576796E+04 -0.11194E+00 -0.40581E-01 2917 0.330E-01 0.152E+00
RMM: 3 -0.163052475128E+04 -0.28983E-01 -0.58805E-02 2605 0.136E-01 0.187E+00
RMM: 4 -0.163077782882E+04 -0.25308E+00 -0.37864E-02 2499 0.105E-01 0.299E+00
RMM: 5 -0.163044783471E+04 0.32999E+00 -0.18148E-02 2477 0.789E-02 0.747E-01
RMM: 6 -0.163043411458E+04 0.13720E-01 -0.84363E-03 2508 0.544E-02 0.483E-01
RMM: 7 -0.163043051107E+04 0.36035E-02 -0.41229E-03 2486 0.366E-02 0.415E-01
RMM: 8 -0.163043097355E+04 -0.46248E-03 -0.31951E-03 2554 0.307E-02 0.377E-01
RMM: 9 -0.163042865955E+04 0.23140E-02 -0.23650E-03 2577 0.248E-02 0.253E-01
RMM: 10 -0.163042637080E+04 0.22887E-02 -0.14352E-03 2556 0.210E-02 0.160E-01
RMM: 11 -0.163042565823E+04 0.71256E-03 -0.54786E-04 2456 0.148E-02 0.108E-01
RMM: 12 -0.163042542474E+04 0.23349E-03 -0.18491E-04 2327 0.926E-03 0.432E-02
RMM: 13 -0.163042540224E+04 0.22502E-04 -0.59531E-05 1982 0.476E-03 0.279E-02
RMM: 14 -0.163042539203E+04 0.10215E-04 -0.21565E-05 1558 0.282E-03 0.162E-02
RMM: 15 -0.163042539179E+04 0.23242E-06 -0.93946E-06 1375 0.182E-03
3511 T= 1516. E= -.14737083E+04 F= -.16304254E+04 E0= -.16304342E+04 EK= 0.56251E+02 SP= 0.10E+03 SK= 0.82E-04
Information: wavefunction orthogonal band 1209 0.8740
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163142816751E+04 -0.10028E+01 -0.15187E+00 2420 0.857E-01 0.599E-01
RMM: 2 -0.163149034594E+04 -0.62178E-01 -0.41608E-01 2919 0.333E-01 0.778E-01
RMM: 3 -0.163179409891E+04 -0.30375E+00 -0.67615E-02 2594 0.144E-01 0.320E+00
RMM: 4 -0.163169683988E+04 0.97259E-01 -0.40626E-02 2492 0.112E-01 0.203E+00
RMM: 5 -0.163155076431E+04 0.14608E+00 -0.18415E-02 2482 0.787E-02 0.156E+00
RMM: 6 -0.163147354860E+04 0.77216E-01 -0.95817E-03 2485 0.575E-02 0.340E-01
RMM: 7 -0.163147387446E+04 -0.32586E-03 -0.40991E-03 2510 0.382E-02 0.354E-01
RMM: 8 -0.163147230282E+04 0.15716E-02 -0.17876E-03 2441 0.262E-02 0.224E-01
RMM: 9 -0.163147602907E+04 -0.37262E-02 -0.19027E-03 2592 0.228E-02 0.344E-01
RMM: 10 -0.163147397218E+04 0.20569E-02 -0.20563E-03 2683 0.219E-02 0.214E-01
RMM: 11 -0.163147200861E+04 0.19636E-02 -0.97234E-04 2554 0.168E-02 0.109E-01
RMM: 12 -0.163147152505E+04 0.48357E-03 -0.26134E-04 2410 0.102E-02 0.469E-02
RMM: 13 -0.163147147500E+04 0.50051E-04 -0.78496E-05 2184 0.554E-03 0.302E-02
RMM: 14 -0.163147146253E+04 0.12472E-04 -0.28642E-05 1626 0.325E-03 0.196E-02
RMM: 15 -0.163147145894E+04 0.35853E-05 -0.11625E-05 1378 0.211E-03
3512 T= 1543. E= -.14737347E+04 F= -.16314715E+04 E0= -.16314896E+04 EK= 0.57247E+02 SP= 0.10E+03 SK= 0.65E-03
Information: wavefunction orthogonal band 1200 0.8752
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163197323499E+04 -0.50177E+00 -0.15529E+00 2420 0.879E-01 0.630E-01
RMM: 2 -0.163205089950E+04 -0.77665E-01 -0.41511E-01 2903 0.339E-01 0.109E+00
RMM: 3 -0.163226094568E+04 -0.21005E+00 -0.69065E-02 2598 0.146E-01 0.284E+00
RMM: 4 -0.163216465561E+04 0.96290E-01 -0.43912E-02 2550 0.111E-01 0.153E+00
RMM: 5 -0.163216429006E+04 0.36555E-03 -0.21065E-02 2504 0.784E-02 0.217E+00
RMM: 6 -0.163201744392E+04 0.14685E+00 -0.10849E-02 2498 0.597E-02 0.366E-01
RMM: 7 -0.163202270000E+04 -0.52561E-02 -0.61116E-03 2539 0.438E-02 0.403E-01
RMM: 8 -0.163202324709E+04 -0.54710E-03 -0.35710E-03 2529 0.305E-02 0.415E-01
RMM: 9 -0.163201735338E+04 0.58937E-02 -0.18302E-03 2492 0.253E-02 0.223E-01
RMM: 10 -0.163201767193E+04 -0.31855E-03 -0.15863E-03 2558 0.225E-02 0.197E-01
RMM: 11 -0.163201661796E+04 0.10540E-02 -0.83056E-04 2505 0.175E-02 0.123E-01
RMM: 12 -0.163201625439E+04 0.36356E-03 -0.26878E-04 2383 0.110E-02 0.560E-02
RMM: 13 -0.163201622687E+04 0.27520E-04 -0.86139E-05 2255 0.607E-03 0.359E-02
RMM: 14 -0.163201621563E+04 0.11249E-04 -0.33060E-05 1652 0.345E-03 0.237E-02
RMM: 15 -0.163201620968E+04 0.59444E-05 -0.13726E-05 1406 0.226E-03
3513 T= 1556. E= -.14737502E+04 F= -.16320162E+04 E0= -.16320455E+04 EK= 0.57712E+02 SP= 0.10E+03 SK= 0.28E-02
Information: wavefunction orthogonal band 1210 0.8992
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163186321247E+04 0.15300E+00 -0.15675E+00 2421 0.892E-01 0.661E-01
RMM: 2 -0.163191007564E+04 -0.46863E-01 -0.40104E-01 2885 0.342E-01 0.613E-01
RMM: 3 -0.163259354923E+04 -0.68347E+00 -0.94232E-02 2569 0.165E-01 0.463E+00
RMM: 4 -0.163205502883E+04 0.53852E+00 -0.52628E-02 2471 0.130E-01 0.197E+00
RMM: 5 -0.163207236272E+04 -0.17334E-01 -0.27725E-02 2543 0.919E-02 0.211E+00
RMM: 6 -0.163190841462E+04 0.16395E+00 -0.11889E-02 2478 0.615E-02 0.464E-01
RMM: 7 -0.163191439664E+04 -0.59820E-02 -0.65668E-03 2521 0.467E-02 0.454E-01
RMM: 8 -0.163191170595E+04 0.26907E-02 -0.41829E-03 2531 0.334E-02 0.401E-01
RMM: 9 -0.163190583319E+04 0.58728E-02 -0.19400E-03 2485 0.259E-02 0.231E-01
RMM: 10 -0.163190615551E+04 -0.32232E-03 -0.15968E-03 2553 0.231E-02 0.205E-01
RMM: 11 -0.163190555989E+04 0.59562E-03 -0.10372E-03 2532 0.186E-02 0.131E-01
RMM: 12 -0.163190485452E+04 0.70537E-03 -0.36133E-04 2440 0.121E-02 0.637E-02
RMM: 13 -0.163190476445E+04 0.90077E-04 -0.95089E-05 2269 0.648E-03 0.320E-02
RMM: 14 -0.163190475236E+04 0.12087E-04 -0.33899E-05 1651 0.338E-03 0.184E-02
RMM: 15 -0.163190474962E+04 0.27372E-05 -0.11578E-05 1380 0.209E-03
3514 T= 1550. E= -.14737422E+04 F= -.16319047E+04 E0= -.16319438E+04 EK= 0.57492E+02 SP= 0.10E+03 SK= 0.67E-02
Information: wavefunction orthogonal band 1202 0.8901
Information: wavefunction orthogonal band 1204 0.8970
Information: wavefunction orthogonal band 1206 0.8987
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163128145944E+04 0.62329E+00 -0.15991E+00 2421 0.902E-01 0.646E-01
RMM: 2 -0.163133727953E+04 -0.55820E-01 -0.38047E-01 2862 0.346E-01 0.881E-01
RMM: 3 -0.163171361629E+04 -0.37634E+00 -0.76353E-02 2586 0.153E-01 0.361E+00
RMM: 4 -0.163146040844E+04 0.25321E+00 -0.41015E-02 2515 0.112E-01 0.141E+00
RMM: 5 -0.163139895489E+04 0.61454E-01 -0.18369E-02 2524 0.749E-02 0.163E+00
RMM: 6 -0.163132651492E+04 0.72440E-01 -0.11281E-02 2503 0.593E-02 0.563E-01
RMM: 7 -0.163132392594E+04 0.25890E-02 -0.47012E-03 2475 0.422E-02 0.355E-01
RMM: 8 -0.163133043124E+04 -0.65053E-02 -0.35021E-03 2541 0.316E-02 0.385E-01
RMM: 9 -0.163132410272E+04 0.63285E-02 -0.26949E-03 2564 0.267E-02 0.283E-01
RMM: 10 -0.163132203359E+04 0.20691E-02 -0.16641E-03 2530 0.242E-02 0.185E-01
RMM: 11 -0.163132180463E+04 0.22895E-03 -0.93529E-04 2505 0.183E-02 0.135E-01
RMM: 12 -0.163132113409E+04 0.67054E-03 -0.34751E-04 2439 0.119E-02 0.589E-02
RMM: 13 -0.163132105372E+04 0.80369E-04 -0.88169E-05 2264 0.623E-03 0.337E-02
RMM: 14 -0.163132103844E+04 0.15286E-04 -0.34398E-05 1667 0.341E-03 0.242E-02
RMM: 15 -0.163132103322E+04 0.52172E-05 -0.12800E-05 1390 0.223E-03
3515 T= 1530. E= -.14737137E+04 F= -.16313210E+04 E0= -.16313656E+04 EK= 0.56774E+02 SP= 0.10E+03 SK= 0.11E-01
Information: wavefunction orthogonal band 1208 0.8800
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163065516612E+04 0.66587E+00 -0.15970E+00 2420 0.906E-01 0.597E-01
RMM: 2 -0.163069460824E+04 -0.39442E-01 -0.36863E-01 2872 0.344E-01 0.520E-01
RMM: 3 -0.163125236025E+04 -0.55775E+00 -0.83003E-02 2573 0.157E-01 0.400E+00
RMM: 4 -0.163081971718E+04 0.43264E+00 -0.40369E-02 2468 0.116E-01 0.144E+00
RMM: 5 -0.163077834660E+04 0.41371E-01 -0.19991E-02 2568 0.771E-02 0.175E+00
RMM: 6 -0.163069915261E+04 0.79194E-01 -0.11718E-02 2502 0.598E-02 0.522E-01
RMM: 7 -0.163069619065E+04 0.29620E-02 -0.47172E-03 2466 0.428E-02 0.392E-01
RMM: 8 -0.163069535652E+04 0.83413E-03 -0.22908E-03 2456 0.299E-02 0.293E-01
RMM: 9 -0.163069778249E+04 -0.24260E-02 -0.20397E-03 2568 0.249E-02 0.329E-01
RMM: 10 -0.163069674277E+04 0.10397E-02 -0.23875E-03 2666 0.242E-02 0.235E-01
RMM: 11 -0.163069438145E+04 0.23613E-02 -0.12715E-03 2569 0.194E-02 0.136E-01
RMM: 12 -0.163069367381E+04 0.70764E-03 -0.35532E-04 2439 0.117E-02 0.681E-02
RMM: 13 -0.163069356125E+04 0.11255E-03 -0.95693E-05 2271 0.651E-03 0.318E-02
RMM: 14 -0.163069355393E+04 0.73220E-05 -0.32404E-05 1650 0.343E-03
3516 T= 1510. E= -.14736725E+04 F= -.16306936E+04 E0= -.16307385E+04 EK= 0.55999E+02 SP= 0.10E+03 SK= 0.13E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163050100601E+04 0.19256E+00 -0.15391E+00 2420 0.908E-01 0.603E-01
RMM: 2 -0.163053576901E+04 -0.34763E-01 -0.33806E-01 2855 0.333E-01 0.494E-01
RMM: 3 -0.163062660866E+04 -0.90840E-01 -0.72789E-02 2575 0.151E-01 0.186E+00
RMM: 4 -0.163057593944E+04 0.50669E-01 -0.25256E-02 2452 0.982E-02 0.101E+00
RMM: 5 -0.163055777971E+04 0.18160E-01 -0.11685E-02 2673 0.545E-02 0.715E-01
RMM: 6 -0.163054148683E+04 0.16293E-01 -0.57401E-03 2486 0.427E-02 0.405E-01
RMM: 7 -0.163058193529E+04 -0.40448E-01 -0.44650E-03 2567 0.320E-02 0.125E+00
RMM: 8 -0.163054623723E+04 0.35698E-01 -0.51500E-03 2670 0.369E-02 0.472E-01
RMM: 9 -0.163053956040E+04 0.66768E-02 -0.35116E-03 2611 0.312E-02 0.319E-01
RMM: 10 -0.163053655473E+04 0.30057E-02 -0.20220E-03 2553 0.265E-02 0.199E-01
RMM: 11 -0.163053602136E+04 0.53337E-03 -0.89101E-04 2466 0.191E-02 0.132E-01
RMM: 12 -0.163053568309E+04 0.33826E-03 -0.27205E-04 2382 0.113E-02 0.578E-02
RMM: 13 -0.163053562959E+04 0.53500E-04 -0.66181E-05 2111 0.556E-03 0.294E-02
RMM: 14 -0.163053561838E+04 0.11218E-04 -0.19696E-05 1490 0.283E-03 0.169E-02
RMM: 15 -0.163053561814E+04 0.24037E-06 -0.79204E-06 1372 0.176E-03
3517 T= 1500. E= -.14736584E+04 F= -.16305356E+04 E0= -.16305770E+04 EK= 0.55660E+02 SP= 0.10E+03 SK= 0.14E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163104025233E+04 -0.50463E+00 -0.14560E+00 2421 0.873E-01 0.612E-01
RMM: 2 -0.163113546939E+04 -0.95217E-01 -0.35160E-01 2874 0.324E-01 0.139E+00
RMM: 3 -0.163120405408E+04 -0.68585E-01 -0.59546E-02 2617 0.136E-01 0.219E+00
RMM: 4 -0.163116511873E+04 0.38935E-01 -0.36727E-02 2490 0.108E-01 0.151E+00
RMM: 5 -0.163107945217E+04 0.85667E-01 -0.12661E-02 2446 0.718E-02 0.409E-01
RMM: 6 -0.163113734323E+04 -0.57891E-01 -0.76586E-03 2516 0.450E-02 0.118E+00
RMM: 7 -0.163107754891E+04 0.59794E-01 -0.39576E-03 2487 0.346E-02 0.337E-01
RMM: 8 -0.163108417311E+04 -0.66242E-02 -0.32776E-03 2577 0.314E-02 0.427E-01
RMM: 9 -0.163107938790E+04 0.47852E-02 -0.26850E-03 2605 0.264E-02 0.309E-01
RMM: 10 -0.163107675268E+04 0.26352E-02 -0.13705E-03 2511 0.227E-02 0.171E-01
RMM: 11 -0.163107627907E+04 0.47361E-03 -0.52494E-04 2436 0.152E-02 0.807E-02
RMM: 12 -0.163107622380E+04 0.55267E-04 -0.16488E-04 2306 0.853E-03 0.480E-02
RMM: 13 -0.163107617733E+04 0.46466E-04 -0.63741E-05 2070 0.460E-03 0.295E-02
RMM: 14 -0.163107614915E+04 0.28178E-04 -0.23607E-05 1579 0.287E-03 0.169E-02
RMM: 15 -0.163107614495E+04 0.42001E-05 -0.10154E-05 1375 0.196E-03
3518 T= 1509. E= -.14736782E+04 F= -.16310761E+04 E0= -.16311120E+04 EK= 0.55985E+02 SP= 0.10E+03 SK= 0.14E-01
Information: wavefunction orthogonal band 1209 0.8937
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163203426827E+04 -0.95812E+00 -0.13706E+00 2421 0.838E-01 0.595E-01
RMM: 2 -0.163209720702E+04 -0.62939E-01 -0.35025E-01 2885 0.316E-01 0.106E+00
RMM: 3 -0.163226577494E+04 -0.16857E+00 -0.59514E-02 2634 0.135E-01 0.266E+00
RMM: 4 -0.163217875557E+04 0.87019E-01 -0.29501E-02 2524 0.962E-02 0.124E+00
RMM: 5 -0.163213089438E+04 0.47861E-01 -0.13254E-02 2498 0.642E-02 0.147E+00
RMM: 6 -0.163207394505E+04 0.56949E-01 -0.77434E-03 2498 0.497E-02 0.444E-01
RMM: 7 -0.163207226740E+04 0.16777E-02 -0.36029E-03 2495 0.364E-02 0.316E-01
RMM: 8 -0.163207174414E+04 0.52325E-03 -0.17576E-03 2453 0.263E-02 0.233E-01
RMM: 9 -0.163207230794E+04 -0.56380E-03 -0.15423E-03 2553 0.223E-02 0.205E-01
RMM: 10 -0.163207494254E+04 -0.26346E-02 -0.16444E-03 2648 0.199E-02 0.269E-01
RMM: 11 -0.163207137344E+04 0.35691E-02 -0.10183E-03 2598 0.163E-02 0.146E-01
RMM: 12 -0.163207049018E+04 0.88325E-03 -0.30308E-04 2378 0.111E-02 0.546E-02
RMM: 13 -0.163207043917E+04 0.51017E-04 -0.81109E-05 2141 0.575E-03 0.247E-02
RMM: 14 -0.163207043130E+04 0.78680E-05 -0.28729E-05 1608 0.302E-03
3519 T= 1529. E= -.14737178E+04 F= -.16320704E+04 E0= -.16321001E+04 EK= 0.56733E+02 SP= 0.10E+03 SK= 0.17E-01
Information: wavefunction orthogonal band 1210 0.8803
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163300612300E+04 -0.93568E+00 -0.13857E+00 2420 0.848E-01 0.610E-01
RMM: 2 -0.163318945885E+04 -0.18334E+00 -0.34663E-01 2867 0.321E-01 0.227E+00
RMM: 3 -0.163308538358E+04 0.10408E+00 -0.56423E-02 2613 0.134E-01 0.136E+00
RMM: 4 -0.163314009521E+04 -0.54712E-01 -0.39505E-02 2572 0.102E-01 0.157E+00
RMM: 5 -0.163308287555E+04 0.57220E-01 -0.15844E-02 2465 0.727E-02 0.967E-01
RMM: 6 -0.163304978484E+04 0.33091E-01 -0.62561E-03 2513 0.423E-02 0.624E-01
RMM: 7 -0.163304430251E+04 0.54823E-02 -0.53207E-03 2588 0.365E-02 0.311E-01
RMM: 8 -0.163304340475E+04 0.89776E-03 -0.27289E-03 2511 0.302E-02 0.295E-01
RMM: 9 -0.163304509422E+04 -0.16895E-02 -0.23596E-03 2576 0.270E-02 0.303E-01
RMM: 10 -0.163304298681E+04 0.21074E-02 -0.14466E-03 2548 0.199E-02 0.191E-01
RMM: 11 -0.163304101521E+04 0.19716E-02 -0.66063E-04 2502 0.148E-02 0.118E-01
RMM: 12 -0.163304057899E+04 0.43622E-03 -0.20762E-04 2346 0.929E-03 0.519E-02
RMM: 13 -0.163304053476E+04 0.44229E-04 -0.62691E-05 2031 0.514E-03 0.285E-02
RMM: 14 -0.163304052365E+04 0.11106E-04 -0.23394E-05 1574 0.300E-03 0.155E-02
RMM: 15 -0.163304052177E+04 0.18812E-05 -0.10737E-05 1378 0.197E-03
3520 T= 1548. E= -.14737404E+04 F= -.16330405E+04 E0= -.16330649E+04 EK= 0.57444E+02 SP= 0.10E+03 SK= 0.23E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163366219230E+04 -0.62167E+00 -0.14605E+00 2420 0.864E-01 0.623E-01
RMM: 2 -0.163378371740E+04 -0.12153E+00 -0.36970E-01 2879 0.329E-01 0.153E+00
RMM: 3 -0.163381674679E+04 -0.33029E-01 -0.58854E-02 2633 0.136E-01 0.214E+00
RMM: 4 -0.163389164194E+04 -0.74895E-01 -0.47099E-02 2519 0.113E-01 0.191E+00
RMM: 5 -0.163391198235E+04 -0.20340E-01 -0.29845E-02 2529 0.910E-02 0.218E+00
RMM: 6 -0.163370472868E+04 0.20725E+00 -0.14701E-02 2509 0.684E-02 0.532E-01
RMM: 7 -0.163370203340E+04 0.26953E-02 -0.59732E-03 2524 0.454E-02 0.362E-01
RMM: 8 -0.163370455082E+04 -0.25174E-02 -0.28646E-03 2491 0.314E-02 0.390E-01
RMM: 9 -0.163370494344E+04 -0.39262E-03 -0.29359E-03 2601 0.278E-02 0.370E-01
RMM: 10 -0.163370030254E+04 0.46409E-02 -0.22006E-03 2594 0.251E-02 0.203E-01
RMM: 11 -0.163369955810E+04 0.74444E-03 -0.82399E-04 2482 0.175E-02 0.137E-01
RMM: 12 -0.163369907636E+04 0.48174E-03 -0.29158E-04 2418 0.111E-02 0.604E-02
RMM: 13 -0.163369900358E+04 0.72787E-04 -0.89465E-05 2268 0.634E-03 0.358E-02
RMM: 14 -0.163369898478E+04 0.18796E-04 -0.31824E-05 1653 0.358E-03 0.206E-02
RMM: 15 -0.163369898194E+04 0.28365E-05 -0.13466E-05 1404 0.228E-03
3521 T= 1559. E= -.14737368E+04 F= -.16336990E+04 E0= -.16337191E+04 EK= 0.57821E+02 SP= 0.10E+03 SK= 0.33E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163394392035E+04 -0.24494E+00 -0.14042E+00 2420 0.839E-01 0.603E-01
RMM: 2 -0.163400606305E+04 -0.62143E-01 -0.37718E-01 2893 0.323E-01 0.853E-01
RMM: 3 -0.163423166369E+04 -0.22560E+00 -0.64036E-02 2579 0.141E-01 0.265E+00
RMM: 4 -0.163454978585E+04 -0.31812E+00 -0.52646E-02 2522 0.121E-01 0.449E+00
RMM: 5 -0.163400851782E+04 0.54127E+00 -0.25774E-02 2490 0.949E-02 0.745E-01
RMM: 6 -0.163399838578E+04 0.10132E-01 -0.11413E-02 2533 0.630E-02 0.557E-01
RMM: 7 -0.163398601099E+04 0.12375E-01 -0.58202E-03 2505 0.421E-02 0.357E-01
RMM: 8 -0.163398871084E+04 -0.26999E-02 -0.29369E-03 2518 0.308E-02 0.395E-01
RMM: 9 -0.163398425672E+04 0.44541E-02 -0.15201E-03 2480 0.221E-02 0.229E-01
RMM: 10 -0.163398304994E+04 0.12068E-02 -0.11259E-03 2521 0.202E-02 0.161E-01
RMM: 11 -0.163398311622E+04 -0.66278E-04 -0.70964E-04 2518 0.162E-02 0.127E-01
RMM: 12 -0.163398266947E+04 0.44675E-03 -0.27757E-04 2423 0.105E-02 0.700E-02
RMM: 13 -0.163398254133E+04 0.12814E-03 -0.87319E-05 2250 0.601E-03 0.371E-02
RMM: 14 -0.163398250763E+04 0.33699E-04 -0.32053E-05 1644 0.333E-03 0.192E-02
RMM: 15 -0.163398250250E+04 0.51301E-05 -0.11633E-05 1380 0.207E-03
3522 T= 1557. E= -.14737389E+04 F= -.16339825E+04 E0= -.16339983E+04 EK= 0.57762E+02 SP= 0.10E+03 SK= 0.46E-01
Information: wavefunction orthogonal band 1209 0.8908
Information: wavefunction orthogonal band 1210 0.8968
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163377712493E+04 0.20538E+00 -0.12847E+00 2420 0.808E-01 0.564E-01
RMM: 2 -0.163405286142E+04 -0.27574E+00 -0.34446E-01 2863 0.313E-01 0.258E+00
RMM: 3 -0.163384299469E+04 0.20987E+00 -0.58425E-02 2588 0.136E-01 0.118E+00
RMM: 4 -0.163428358877E+04 -0.44059E+00 -0.51103E-02 2574 0.109E-01 0.334E+00
RMM: 5 -0.163389402138E+04 0.38957E+00 -0.35850E-02 2555 0.995E-02 0.156E+00
RMM: 6 -0.163381828899E+04 0.75732E-01 -0.12718E-02 2472 0.695E-02 0.532E-01
RMM: 7 -0.163381404316E+04 0.42458E-02 -0.60597E-03 2574 0.417E-02 0.288E-01
RMM: 8 -0.163381315538E+04 0.88779E-03 -0.21500E-03 2452 0.281E-02 0.260E-01
RMM: 9 -0.163381349619E+04 -0.34081E-03 -0.15084E-03 2495 0.236E-02 0.210E-01
RMM: 10 -0.163381592968E+04 -0.24335E-02 -0.13700E-03 2580 0.188E-02 0.244E-01
RMM: 11 -0.163381237492E+04 0.35548E-02 -0.76260E-04 2539 0.154E-02 0.895E-02
RMM: 12 -0.163381206985E+04 0.30507E-03 -0.24766E-04 2411 0.942E-03 0.579E-02
RMM: 13 -0.163381195956E+04 0.11030E-03 -0.84635E-05 2240 0.571E-03 0.343E-02
RMM: 14 -0.163381193157E+04 0.27990E-04 -0.29415E-05 1636 0.329E-03 0.177E-02
RMM: 15 -0.163381192562E+04 0.59500E-05 -0.11333E-05 1377 0.207E-03
3523 T= 1542. E= -.14737472E+04 F= -.16338119E+04 E0= -.16338225E+04 EK= 0.57190E+02 SP= 0.10E+03 SK= 0.58E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163304824095E+04 0.76369E+00 -0.13142E+00 2422 0.812E-01 0.543E-01
RMM: 2 -0.163308808960E+04 -0.39849E-01 -0.34729E-01 2894 0.314E-01 0.472E-01
RMM: 3 -0.163348485540E+04 -0.39677E+00 -0.71267E-02 2588 0.143E-01 0.329E+00
RMM: 4 -0.163321762249E+04 0.26723E+00 -0.36455E-02 2467 0.107E-01 0.169E+00
RMM: 5 -0.163326462858E+04 -0.47006E-01 -0.21678E-02 2570 0.798E-02 0.246E+00
RMM: 6 -0.163309028463E+04 0.17434E+00 -0.11793E-02 2493 0.620E-02 0.606E-01
RMM: 7 -0.163308597168E+04 0.43130E-02 -0.63774E-03 2521 0.458E-02 0.293E-01
RMM: 8 -0.163308647394E+04 -0.50226E-03 -0.21600E-03 2494 0.272E-02 0.282E-01
RMM: 9 -0.163308952064E+04 -0.30467E-02 -0.19559E-03 2574 0.224E-02 0.318E-01
RMM: 10 -0.163308506566E+04 0.44550E-02 -0.12161E-03 2544 0.195E-02 0.178E-01
RMM: 11 -0.163308460889E+04 0.45678E-03 -0.67246E-04 2493 0.165E-02 0.124E-01
RMM: 12 -0.163308429014E+04 0.31875E-03 -0.29243E-04 2445 0.112E-02 0.681E-02
RMM: 13 -0.163308422460E+04 0.65536E-04 -0.83378E-05 2240 0.616E-03 0.335E-02
RMM: 14 -0.163308421261E+04 0.11994E-04 -0.32548E-05 1644 0.340E-03 0.215E-02
RMM: 15 -0.163308420898E+04 0.36240E-05 -0.12686E-05 1378 0.217E-03
3524 T= 1511. E= -.14737378E+04 F= -.16330842E+04 E0= -.16330885E+04 EK= 0.56046E+02 SP= 0.10E+03 SK= 0.65E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163184030391E+04 0.12439E+01 -0.13997E+00 2421 0.822E-01 0.560E-01
RMM: 2 -0.163216499507E+04 -0.32469E+00 -0.40614E-01 2892 0.329E-01 0.315E+00
RMM: 3 -0.163189950219E+04 0.26549E+00 -0.61483E-02 2586 0.141E-01 0.961E-01
RMM: 4 -0.163234550515E+04 -0.44600E+00 -0.52273E-02 2597 0.110E-01 0.299E+00
RMM: 5 -0.163194708817E+04 0.39842E+00 -0.29221E-02 2523 0.909E-02 0.165E+00
RMM: 6 -0.163188261120E+04 0.64477E-01 -0.12472E-02 2492 0.668E-02 0.367E-01
RMM: 7 -0.163188300111E+04 -0.38991E-03 -0.53939E-03 2584 0.396E-02 0.326E-01
RMM: 8 -0.163189287374E+04 -0.98726E-02 -0.33993E-03 2523 0.310E-02 0.442E-01
RMM: 9 -0.163188243238E+04 0.10441E-01 -0.19189E-03 2518 0.237E-02 0.215E-01
RMM: 10 -0.163188222143E+04 0.21095E-03 -0.12864E-03 2534 0.199E-02 0.180E-01
RMM: 11 -0.163188103076E+04 0.11907E-02 -0.52459E-04 2468 0.143E-02 0.935E-02
RMM: 12 -0.163188085097E+04 0.17980E-03 -0.16796E-04 2310 0.870E-03 0.517E-02
RMM: 13 -0.163188081341E+04 0.37551E-04 -0.57761E-05 1979 0.480E-03 0.263E-02
RMM: 14 -0.163188081258E+04 0.83218E-06 -0.25848E-05 1585 0.292E-03
3525 T= 1468. E= -.14736962E+04 F= -.16318808E+04 E0= -.16318777E+04 EK= 0.54458E+02 SP= 0.10E+03 SK= 0.62E-01
Information: wavefunction orthogonal band 1210 0.8911
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163056948912E+04 0.13113E+01 -0.13774E+00 2421 0.815E-01 0.538E-01
RMM: 2 -0.163093430181E+04 -0.36481E+00 -0.40268E-01 2891 0.326E-01 0.322E+00
RMM: 3 -0.163062986522E+04 0.30444E+00 -0.62535E-02 2566 0.143E-01 0.100E+00
RMM: 4 -0.163102008529E+04 -0.39022E+00 -0.49046E-02 2623 0.107E-01 0.305E+00
RMM: 5 -0.163069832389E+04 0.32176E+00 -0.32981E-02 2539 0.946E-02 0.177E+00
RMM: 6 -0.163061108973E+04 0.87234E-01 -0.12610E-02 2475 0.697E-02 0.344E-01
RMM: 7 -0.163061498832E+04 -0.38986E-02 -0.73123E-03 2588 0.419E-02 0.387E-01
RMM: 8 -0.163062386802E+04 -0.88797E-02 -0.43960E-03 2541 0.346E-02 0.460E-01
RMM: 9 -0.163061089427E+04 0.12974E-01 -0.22449E-03 2511 0.256E-02 0.208E-01
RMM: 10 -0.163060962060E+04 0.12737E-02 -0.98712E-04 2452 0.203E-02 0.112E-01
RMM: 11 -0.163060951583E+04 0.10477E-03 -0.36517E-04 2414 0.131E-02 0.849E-02
RMM: 12 -0.163060941075E+04 0.10509E-03 -0.12371E-04 2298 0.741E-03 0.510E-02
RMM: 13 -0.163060938608E+04 0.24665E-04 -0.53888E-05 1898 0.428E-03 0.309E-02
RMM: 14 -0.163060937554E+04 0.10541E-04 -0.20425E-05 1509 0.277E-03 0.182E-02
RMM: 15 -0.163060937435E+04 0.11941E-05 -0.85695E-06 1376 0.179E-03
3526 T= 1424. E= -.14736571E+04 F= -.16306094E+04 E0= -.16305996E+04 EK= 0.52841E+02 SP= 0.10E+03 SK= 0.48E-01
Information: wavefunction orthogonal band 1208 0.8755
Information: wavefunction orthogonal band 1209 0.8957
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162967438571E+04 0.93499E+00 -0.12320E+00 2422 0.775E-01 0.521E-01
RMM: 2 -0.162975577999E+04 -0.81394E-01 -0.33953E-01 2926 0.301E-01 0.104E+00
RMM: 3 -0.162979687988E+04 -0.41100E-01 -0.50299E-02 2632 0.124E-01 0.159E+00
RMM: 4 -0.162982102560E+04 -0.24146E-01 -0.30105E-02 2527 0.928E-02 0.170E+00
RMM: 5 -0.162984793170E+04 -0.26906E-01 -0.15464E-02 2518 0.685E-02 0.221E+00
RMM: 6 -0.162971471613E+04 0.13322E+00 -0.90931E-03 2499 0.559E-02 0.513E-01
RMM: 7 -0.162971108861E+04 0.36275E-02 -0.49518E-03 2525 0.403E-02 0.279E-01
RMM: 8 -0.162971926881E+04 -0.81802E-02 -0.29435E-03 2524 0.298E-02 0.434E-01
RMM: 9 -0.162971266316E+04 0.66057E-02 -0.23594E-03 2567 0.249E-02 0.266E-01
RMM: 10 -0.162970986914E+04 0.27940E-02 -0.12382E-03 2507 0.212E-02 0.155E-01
RMM: 11 -0.162970968113E+04 0.18801E-03 -0.57579E-04 2453 0.152E-02 0.118E-01
RMM: 12 -0.162970933873E+04 0.34240E-03 -0.22208E-04 2390 0.935E-03 0.598E-02
RMM: 13 -0.162970921609E+04 0.12264E-03 -0.58556E-05 2049 0.529E-03 0.300E-02
RMM: 14 -0.162970920995E+04 0.61413E-05 -0.19251E-05 1496 0.262E-03
3527 T= 1392. E= -.14736432E+04 F= -.16297092E+04 E0= -.16296940E+04 EK= 0.51644E+02 SP= 0.10E+03 SK= 0.29E-01
Information: wavefunction orthogonal band 1205 0.8909
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162931915932E+04 0.39006E+00 -0.11188E+00 2422 0.738E-01 0.506E-01
RMM: 2 -0.162950653527E+04 -0.18738E+00 -0.32184E-01 2911 0.290E-01 0.246E+00
RMM: 3 -0.162939235638E+04 0.11418E+00 -0.49808E-02 2562 0.127E-01 0.127E+00
RMM: 4 -0.162970704076E+04 -0.31468E+00 -0.38155E-02 2521 0.104E-01 0.322E+00
RMM: 5 -0.162939749964E+04 0.30954E+00 -0.20423E-02 2497 0.793E-02 0.908E-01
RMM: 6 -0.162935715364E+04 0.40346E-01 -0.73453E-03 2502 0.519E-02 0.380E-01
RMM: 7 -0.162935650508E+04 0.64856E-03 -0.36661E-03 2469 0.357E-02 0.387E-01
RMM: 8 -0.162936022154E+04 -0.37165E-02 -0.35585E-03 2586 0.303E-02 0.476E-01
RMM: 9 -0.162935342783E+04 0.67937E-02 -0.23796E-03 2584 0.252E-02 0.227E-01
RMM: 10 -0.162935202764E+04 0.14002E-02 -0.93704E-04 2478 0.194E-02 0.143E-01
RMM: 11 -0.162935180080E+04 0.22685E-03 -0.41647E-04 2416 0.135E-02 0.104E-01
RMM: 12 -0.162935173471E+04 0.66091E-04 -0.14549E-04 2303 0.828E-03 0.587E-02
RMM: 13 -0.162935166303E+04 0.71675E-04 -0.49906E-05 1863 0.448E-03 0.302E-02
RMM: 14 -0.162935166120E+04 0.18317E-05 -0.17661E-05 1442 0.256E-03
3528 T= 1376. E= -.14736524E+04 F= -.16293517E+04 E0= -.16293317E+04 EK= 0.51064E+02 SP= 0.10E+03 SK= 0.11E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162937529175E+04 -0.23629E-01 -0.10831E+00 2421 0.729E-01 0.501E-01
RMM: 2 -0.162940483667E+04 -0.29545E-01 -0.30040E-01 2913 0.283E-01 0.395E-01
RMM: 3 -0.162986544140E+04 -0.46060E+00 -0.59535E-02 2539 0.135E-01 0.355E+00
RMM: 4 -0.162944015314E+04 0.42529E+00 -0.27286E-02 2445 0.981E-02 0.931E-01
RMM: 5 -0.162944184867E+04 -0.16955E-02 -0.12577E-02 2569 0.641E-02 0.905E-01
RMM: 6 -0.162942336375E+04 0.18485E-01 -0.48243E-03 2561 0.360E-02 0.982E-01
RMM: 7 -0.162940740725E+04 0.15957E-01 -0.34087E-03 2508 0.347E-02 0.272E-01
RMM: 8 -0.162940740225E+04 0.49947E-05 -0.14551E-03 2458 0.239E-02 0.260E-01
RMM: 9 -0.162940903472E+04 -0.16325E-02 -0.11406E-03 2523 0.185E-02 0.287E-01
RMM: 10 -0.162940700346E+04 0.20313E-02 -0.10485E-03 2616 0.169E-02 0.160E-01
RMM: 11 -0.162940660255E+04 0.40091E-03 -0.69299E-04 2590 0.142E-02 0.136E-01
RMM: 12 -0.162940606493E+04 0.53762E-03 -0.27317E-04 2393 0.103E-02 0.671E-02
RMM: 13 -0.162940597022E+04 0.94710E-04 -0.69098E-05 2125 0.562E-03 0.265E-02
RMM: 14 -0.162940596475E+04 0.54762E-05 -0.20660E-05 1548 0.275E-03
3529 T= 1375. E= -.14736661E+04 F= -.16294060E+04 E0= -.16293828E+04 EK= 0.50996E+02 SP= 0.10E+03 SK= 0.13E-02
Information: wavefunction orthogonal band 1208 0.8944
Information: wavefunction orthogonal band 1210 0.8832
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162958486873E+04 -0.17890E+00 -0.10541E+00 2420 0.724E-01 0.518E-01
RMM: 2 -0.162961821838E+04 -0.33350E-01 -0.28472E-01 2913 0.280E-01 0.405E-01
RMM: 3 -0.163008049101E+04 -0.46227E+00 -0.61183E-02 2606 0.128E-01 0.331E+00
RMM: 4 -0.162972694552E+04 0.35355E+00 -0.34438E-02 2466 0.104E-01 0.173E+00
RMM: 5 -0.162979286632E+04 -0.65921E-01 -0.20859E-02 2538 0.770E-02 0.258E+00
RMM: 6 -0.162962052021E+04 0.17235E+00 -0.11701E-02 2503 0.623E-02 0.631E-01
RMM: 7 -0.162961513396E+04 0.53862E-02 -0.61237E-03 2519 0.462E-02 0.256E-01
RMM: 8 -0.162961517298E+04 -0.39020E-04 -0.20204E-03 2459 0.278E-02 0.275E-01
RMM: 9 -0.162961712553E+04 -0.19525E-02 -0.12913E-03 2481 0.211E-02 0.265E-01
RMM: 10 -0.162961608754E+04 0.10380E-02 -0.11764E-03 2581 0.173E-02 0.212E-01
RMM: 11 -0.162961435957E+04 0.17280E-02 -0.83085E-04 2577 0.155E-02 0.129E-01
RMM: 12 -0.162961393131E+04 0.42826E-03 -0.38176E-04 2479 0.116E-02 0.826E-02
RMM: 13 -0.162961373028E+04 0.20103E-03 -0.10872E-04 2288 0.694E-03 0.297E-02
RMM: 14 -0.162961371644E+04 0.13839E-04 -0.27628E-05 1623 0.342E-03 0.160E-02
RMM: 15 -0.162961371349E+04 0.29543E-05 -0.10696E-05 1381 0.197E-03
3530 T= 1380. E= -.14736844E+04 F= -.16296137E+04 E0= -.16295891E+04 EK= 0.51183E+02 SP= 0.10E+03 SK= 0.98E-03
Information: wavefunction orthogonal band 1209 0.8949
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162967943976E+04 -0.65723E-01 -0.10723E+00 2420 0.731E-01 0.498E-01
RMM: 2 -0.162984159840E+04 -0.16216E+00 -0.29446E-01 2893 0.287E-01 0.234E+00
RMM: 3 -0.162974205903E+04 0.99539E-01 -0.46404E-02 2604 0.122E-01 0.118E+00
RMM: 4 -0.162977698382E+04 -0.34925E-01 -0.22735E-02 2577 0.842E-02 0.148E+00
RMM: 5 -0.162976875305E+04 0.82308E-02 -0.10826E-02 2482 0.576E-02 0.117E+00
RMM: 6 -0.162972006642E+04 0.48687E-01 -0.60122E-03 2532 0.422E-02 0.496E-01
RMM: 7 -0.162971000919E+04 0.10057E-01 -0.28082E-03 2471 0.321E-02 0.285E-01
RMM: 8 -0.162972190418E+04 -0.11895E-01 -0.35368E-03 2651 0.288E-02 0.579E-01
RMM: 9 -0.162970916565E+04 0.12739E-01 -0.21249E-03 2585 0.253E-02 0.182E-01
RMM: 10 -0.162970905795E+04 0.10770E-03 -0.90871E-04 2482 0.191E-02 0.119E-01
RMM: 11 -0.162970902927E+04 0.28681E-04 -0.44112E-04 2462 0.130E-02 0.998E-02
RMM: 12 -0.162970870044E+04 0.32883E-03 -0.17685E-04 2347 0.832E-03 0.481E-02
RMM: 13 -0.162970865207E+04 0.48372E-04 -0.47069E-05 1841 0.449E-03 0.275E-02
RMM: 14 -0.162970864618E+04 0.58894E-05 -0.23624E-05 1568 0.263E-03
3531 T= 1385. E= -.14736951E+04 F= -.16297086E+04 E0= -.16296841E+04 EK= 0.51366E+02 SP= 0.10E+03 SK= 0.93E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162955173348E+04 0.15692E+00 -0.11319E+00 2422 0.747E-01 0.532E-01
RMM: 2 -0.162972231283E+04 -0.17058E+00 -0.31414E-01 2890 0.293E-01 0.224E+00
RMM: 3 -0.162962529299E+04 0.97020E-01 -0.48543E-02 2583 0.125E-01 0.139E+00
RMM: 4 -0.163003402064E+04 -0.40873E+00 -0.44726E-02 2530 0.109E-01 0.355E+00
RMM: 5 -0.162964542441E+04 0.38860E+00 -0.24068E-02 2511 0.853E-02 0.971E-01
RMM: 6 -0.162958858273E+04 0.56842E-01 -0.92623E-03 2499 0.570E-02 0.455E-01
RMM: 7 -0.162958755397E+04 0.10288E-02 -0.54677E-03 2525 0.397E-02 0.394E-01
RMM: 8 -0.162958739418E+04 0.15979E-03 -0.25934E-03 2485 0.298E-02 0.333E-01
RMM: 9 -0.162958711928E+04 0.27491E-03 -0.17395E-03 2523 0.220E-02 0.345E-01
RMM: 10 -0.162958387154E+04 0.32477E-02 -0.11382E-03 2514 0.205E-02 0.175E-01
RMM: 11 -0.162958368920E+04 0.18233E-03 -0.71426E-04 2504 0.156E-02 0.134E-01
RMM: 12 -0.162958317518E+04 0.51402E-03 -0.29896E-04 2431 0.109E-02 0.668E-02
RMM: 13 -0.162958303729E+04 0.13790E-03 -0.87228E-05 2254 0.609E-03 0.327E-02
RMM: 14 -0.162958301791E+04 0.19373E-04 -0.28883E-05 1623 0.322E-03 0.227E-02
RMM: 15 -0.162958301113E+04 0.67814E-05 -0.10228E-05 1374 0.200E-03
3532 T= 1387. E= -.14736864E+04 F= -.16295830E+04 E0= -.16295594E+04 EK= 0.51445E+02 SP= 0.10E+03 SK= 0.25E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162932954418E+04 0.25347E+00 -0.12153E+00 2423 0.765E-01 0.554E-01
RMM: 2 -0.162941708122E+04 -0.87537E-01 -0.33974E-01 2913 0.299E-01 0.130E+00
RMM: 3 -0.162944199541E+04 -0.24914E-01 -0.47246E-02 2623 0.122E-01 0.164E+00
RMM: 4 -0.162994324185E+04 -0.50125E+00 -0.44300E-02 2551 0.104E-01 0.396E+00
RMM: 5 -0.162940472901E+04 0.53851E+00 -0.25224E-02 2509 0.904E-02 0.137E+00
RMM: 6 -0.162936779144E+04 0.36938E-01 -0.10452E-02 2484 0.647E-02 0.480E-01
RMM: 7 -0.162936822270E+04 -0.43125E-03 -0.50109E-03 2534 0.404E-02 0.375E-01
RMM: 8 -0.162936650403E+04 0.17187E-02 -0.21426E-03 2474 0.274E-02 0.221E-01
RMM: 9 -0.162937036712E+04 -0.38631E-02 -0.19423E-03 2606 0.214E-02 0.317E-01
RMM: 10 -0.162936669403E+04 0.36731E-02 -0.15967E-03 2631 0.195E-02 0.214E-01
RMM: 11 -0.162936492260E+04 0.17714E-02 -0.86859E-04 2559 0.158E-02 0.127E-01
RMM: 12 -0.162936447007E+04 0.45253E-03 -0.30584E-04 2367 0.111E-02 0.737E-02
RMM: 13 -0.162936437530E+04 0.94770E-04 -0.91331E-05 2235 0.627E-03 0.417E-02
RMM: 14 -0.162936433705E+04 0.38250E-04 -0.29657E-05 1643 0.337E-03 0.188E-02
RMM: 15 -0.162936433138E+04 0.56678E-05 -0.10292E-05 1376 0.207E-03
3533 T= 1389. E= -.14736671E+04 F= -.16293643E+04 E0= -.16293431E+04 EK= 0.51538E+02 SP= 0.10E+03 SK= 0.49E-01
Information: wavefunction orthogonal band 1208 0.8953
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162922436135E+04 0.13998E+00 -0.12029E+00 2424 0.764E-01 0.511E-01
RMM: 2 -0.162928342869E+04 -0.59067E-01 -0.33949E-01 2936 0.297E-01 0.917E-01
RMM: 3 -0.162939096652E+04 -0.10754E+00 -0.49188E-02 2601 0.125E-01 0.195E+00
RMM: 4 -0.162944180847E+04 -0.50842E-01 -0.25666E-02 2506 0.914E-02 0.277E+00
RMM: 5 -0.162928808593E+04 0.15372E+00 -0.11162E-02 2486 0.644E-02 0.808E-01
RMM: 6 -0.162927054395E+04 0.17542E-01 -0.71302E-03 2569 0.465E-02 0.485E-01
RMM: 7 -0.162926230593E+04 0.82380E-02 -0.35216E-03 2482 0.341E-02 0.329E-01
RMM: 8 -0.162926138265E+04 0.92328E-03 -0.18349E-03 2479 0.258E-02 0.283E-01
RMM: 9 -0.162926388284E+04 -0.25002E-02 -0.15584E-03 2572 0.212E-02 0.360E-01
RMM: 10 -0.162926002447E+04 0.38584E-02 -0.11879E-03 2570 0.191E-02 0.195E-01
RMM: 11 -0.162925938369E+04 0.64077E-03 -0.63864E-04 2494 0.161E-02 0.108E-01
RMM: 12 -0.162925920924E+04 0.17445E-03 -0.20893E-04 2323 0.991E-03 0.524E-02
RMM: 13 -0.162925916819E+04 0.41058E-04 -0.53076E-05 1919 0.483E-03 0.317E-02
RMM: 14 -0.162925915958E+04 0.86029E-05 -0.17871E-05 1469 0.266E-03
3534 T= 1397. E= -.14736556E+04 F= -.16292592E+04 E0= -.16292423E+04 EK= 0.51833E+02 SP= 0.10E+03 SK= 0.79E-01
Information: wavefunction orthogonal band 1208 0.8517
Information: wavefunction orthogonal band 1209 0.8683
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162931250999E+04 -0.53342E-01 -0.11650E+00 2429 0.754E-01 0.538E-01
RMM: 2 -0.162936349743E+04 -0.50987E-01 -0.32569E-01 2920 0.291E-01 0.914E-01
RMM: 3 -0.162952518402E+04 -0.16169E+00 -0.49259E-02 2585 0.124E-01 0.239E+00
RMM: 4 -0.162972540589E+04 -0.20022E+00 -0.35636E-02 2569 0.965E-02 0.315E+00
RMM: 5 -0.162938837275E+04 0.33703E+00 -0.18884E-02 2486 0.789E-02 0.109E+00
RMM: 6 -0.162935521344E+04 0.33159E-01 -0.10588E-02 2532 0.588E-02 0.486E-01
RMM: 7 -0.162934820671E+04 0.70067E-02 -0.36413E-03 2458 0.369E-02 0.317E-01
RMM: 8 -0.162934978876E+04 -0.15821E-02 -0.22351E-03 2499 0.273E-02 0.378E-01
RMM: 9 -0.162934914440E+04 0.64436E-03 -0.16042E-03 2531 0.220E-02 0.296E-01
RMM: 10 -0.162934758612E+04 0.15583E-02 -0.13811E-03 2596 0.192E-02 0.195E-01
RMM: 11 -0.162934639221E+04 0.11939E-02 -0.79935E-04 2556 0.161E-02 0.120E-01
RMM: 12 -0.162934615754E+04 0.23467E-03 -0.31733E-04 2400 0.113E-02 0.911E-02
RMM: 13 -0.162934593799E+04 0.21955E-03 -0.10024E-04 2266 0.663E-03 0.345E-02
RMM: 14 -0.162934592290E+04 0.15092E-04 -0.26329E-05 1607 0.331E-03 0.168E-02
RMM: 15 -0.162934591948E+04 0.34173E-05 -0.95467E-06 1379 0.188E-03
3535 T= 1412. E= -.14736684E+04 F= -.16293459E+04 E0= -.16293351E+04 EK= 0.52386E+02 SP= 0.10E+03 SK= 0.11E+00
Information: wavefunction orthogonal band 1204 0.8653
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162948981089E+04 -0.14389E+00 -0.11716E+00 2422 0.760E-01 0.537E-01
RMM: 2 -0.162952852703E+04 -0.38716E-01 -0.32159E-01 2922 0.292E-01 0.546E-01
RMM: 3 -0.162996198951E+04 -0.43346E+00 -0.56481E-02 2583 0.130E-01 0.395E+00
RMM: 4 -0.162958930132E+04 0.37269E+00 -0.30115E-02 2458 0.103E-01 0.130E+00
RMM: 5 -0.162952553409E+04 0.63767E-01 -0.11458E-02 2466 0.686E-02 0.346E-01
RMM: 6 -0.162955508560E+04 -0.29552E-01 -0.60106E-03 2547 0.417E-02 0.979E-01
RMM: 7 -0.162952807403E+04 0.27012E-01 -0.28569E-03 2494 0.284E-02 0.425E-01
RMM: 8 -0.162952693821E+04 0.11358E-02 -0.21486E-03 2556 0.254E-02 0.329E-01
RMM: 9 -0.162952456997E+04 0.23682E-02 -0.13563E-03 2553 0.192E-02 0.262E-01
RMM: 10 -0.162952335233E+04 0.12176E-02 -0.98156E-04 2545 0.182E-02 0.191E-01
RMM: 11 -0.162952289429E+04 0.45804E-03 -0.62610E-04 2526 0.153E-02 0.115E-01
RMM: 12 -0.162952266938E+04 0.22491E-03 -0.26749E-04 2372 0.105E-02 0.740E-02
RMM: 13 -0.162952255374E+04 0.11564E-03 -0.80765E-05 2225 0.610E-03 0.258E-02
RMM: 14 -0.162952254209E+04 0.11651E-04 -0.23075E-05 1574 0.294E-03 0.183E-02
RMM: 15 -0.162952253717E+04 0.49213E-05 -0.82199E-06 1373 0.182E-03
3536 T= 1432. E= -.14736724E+04 F= -.16295225E+04 E0= -.16295180E+04 EK= 0.53121E+02 SP= 0.10E+03 SK= 0.14E+00
Information: wavefunction orthogonal band 1210 0.8342
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162972918466E+04 -0.20664E+00 -0.11929E+00 2421 0.779E-01 0.559E-01
RMM: 2 -0.162979601038E+04 -0.66826E-01 -0.30688E-01 2899 0.294E-01 0.120E+00
RMM: 3 -0.162989001239E+04 -0.94002E-01 -0.48693E-02 2619 0.124E-01 0.223E+00
RMM: 4 -0.162995042152E+04 -0.60409E-01 -0.27525E-02 2481 0.958E-02 0.259E+00
RMM: 5 -0.162979166948E+04 0.15875E+00 -0.13235E-02 2471 0.682E-02 0.828E-01
RMM: 6 -0.162976737044E+04 0.24299E-01 -0.59355E-03 2491 0.475E-02 0.410E-01
RMM: 7 -0.162976285857E+04 0.45119E-02 -0.28998E-03 2494 0.312E-02 0.315E-01
RMM: 8 -0.162976262613E+04 0.23245E-03 -0.19297E-03 2535 0.243E-02 0.239E-01
RMM: 9 -0.162976546087E+04 -0.28347E-02 -0.17896E-03 2607 0.211E-02 0.326E-01
RMM: 10 -0.162976128103E+04 0.41798E-02 -0.12363E-03 2590 0.186E-02 0.184E-01
RMM: 11 -0.162976052396E+04 0.75707E-03 -0.65821E-04 2522 0.152E-02 0.112E-01
RMM: 12 -0.162976022103E+04 0.30293E-03 -0.23929E-04 2364 0.101E-02 0.567E-02
RMM: 13 -0.162976014697E+04 0.74059E-04 -0.64919E-05 2098 0.529E-03 0.283E-02
RMM: 14 -0.162976013275E+04 0.14222E-04 -0.21696E-05 1549 0.277E-03 0.179E-02
RMM: 15 -0.162976012742E+04 0.53245E-05 -0.74266E-06 1375 0.169E-03
3537 T= 1455. E= -.14736710E+04 F= -.16297601E+04 E0= -.16297614E+04 EK= 0.53990E+02 SP= 0.10E+03 SK= 0.17E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163011467330E+04 -0.35454E+00 -0.12593E+00 2420 0.800E-01 0.564E-01
RMM: 2 -0.163017442684E+04 -0.59754E-01 -0.32901E-01 2909 0.301E-01 0.108E+00
RMM: 3 -0.163033553315E+04 -0.16111E+00 -0.52404E-02 2599 0.129E-01 0.267E+00
RMM: 4 -0.163019143596E+04 0.14410E+00 -0.25331E-02 2506 0.928E-02 0.136E+00
RMM: 5 -0.163024765571E+04 -0.56220E-01 -0.14411E-02 2493 0.677E-02 0.156E+00
RMM: 6 -0.163016577175E+04 0.81884E-01 -0.73576E-03 2501 0.484E-02 0.599E-01
RMM: 7 -0.163014918654E+04 0.16585E-01 -0.35786E-03 2471 0.365E-02 0.282E-01
RMM: 8 -0.163015142039E+04 -0.22338E-02 -0.20384E-03 2505 0.268E-02 0.323E-01
RMM: 9 -0.163015385889E+04 -0.24385E-02 -0.22251E-03 2622 0.232E-02 0.342E-01
RMM: 10 -0.163014899729E+04 0.48616E-02 -0.17342E-03 2620 0.220E-02 0.190E-01
RMM: 11 -0.163014858766E+04 0.40963E-03 -0.83030E-04 2515 0.171E-02 0.135E-01
RMM: 12 -0.163014804470E+04 0.54296E-03 -0.36830E-04 2466 0.116E-02 0.728E-02
RMM: 13 -0.163014786496E+04 0.17974E-03 -0.98712E-05 2273 0.650E-03 0.356E-02
RMM: 14 -0.163014783549E+04 0.29466E-04 -0.27346E-05 1604 0.334E-03 0.217E-02
RMM: 15 -0.163014782682E+04 0.86689E-05 -0.96824E-06 1376 0.198E-03
3538 T= 1484. E= -.14736687E+04 F= -.16301478E+04 E0= -.16301537E+04 EK= 0.55061E+02 SP= 0.10E+03 SK= 0.18E+00
Information: wavefunction orthogonal band 1203 0.8732
Information: wavefunction orthogonal band 1205 0.8967
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163072568406E+04 -0.57785E+00 -0.12336E+00 2420 0.790E-01 0.553E-01
RMM: 2 -0.163076648182E+04 -0.40798E-01 -0.33635E-01 2932 0.299E-01 0.689E-01
RMM: 3 -0.163114353373E+04 -0.37705E+00 -0.57658E-02 2570 0.134E-01 0.383E+00
RMM: 4 -0.163082600055E+04 0.31753E+00 -0.28704E-02 2553 0.941E-02 0.993E-01
RMM: 5 -0.163083824562E+04 -0.12245E-01 -0.12251E-02 2509 0.630E-02 0.147E+00
RMM: 6 -0.163077227881E+04 0.65967E-01 -0.78976E-03 2519 0.481E-02 0.578E-01
RMM: 7 -0.163076157303E+04 0.10706E-01 -0.39964E-03 2479 0.382E-02 0.299E-01
RMM: 8 -0.163076051961E+04 0.10534E-02 -0.13980E-03 2426 0.245E-02 0.215E-01
RMM: 9 -0.163076061040E+04 -0.90787E-04 -0.91618E-04 2460 0.195E-02 0.183E-01
RMM: 10 -0.163076088620E+04 -0.27580E-03 -0.98001E-04 2581 0.182E-02 0.181E-01
RMM: 11 -0.163076033010E+04 0.55610E-03 -0.59398E-04 2520 0.148E-02 0.117E-01
RMM: 12 -0.163076062210E+04 -0.29199E-03 -0.28340E-04 2388 0.916E-03 0.111E-01
RMM: 13 -0.163076003278E+04 0.58931E-03 -0.10636E-04 2292 0.595E-03 0.399E-02
RMM: 14 -0.163075998826E+04 0.44526E-04 -0.27805E-05 1612 0.334E-03 0.212E-02
RMM: 15 -0.163075998229E+04 0.59633E-05 -0.10765E-05 1377 0.202E-03
3539 T= 1520. E= -.14736817E+04 F= -.16307600E+04 E0= -.16307672E+04 EK= 0.56371E+02 SP= 0.10E+03 SK= 0.18E+00
Information: wavefunction orthogonal band 1208 0.8984
Information: wavefunction orthogonal band 1209 0.8923
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163143727564E+04 -0.67729E+00 -0.11923E+00 2420 0.781E-01 0.568E-01
RMM: 2 -0.163147181956E+04 -0.34544E-01 -0.32416E-01 2928 0.293E-01 0.406E-01
RMM: 3 -0.163221432994E+04 -0.74251E+00 -0.75280E-02 2588 0.144E-01 0.464E+00
RMM: 4 -0.163160340786E+04 0.61092E+00 -0.36995E-02 2447 0.114E-01 0.191E+00
RMM: 5 -0.163153061474E+04 0.72793E-01 -0.15817E-02 2519 0.747E-02 0.130E+00
RMM: 6 -0.163147860770E+04 0.52007E-01 -0.96608E-03 2547 0.518E-02 0.491E-01
RMM: 7 -0.163147472281E+04 0.38849E-02 -0.45619E-03 2496 0.389E-02 0.392E-01
RMM: 8 -0.163147244332E+04 0.22795E-02 -0.17106E-03 2427 0.262E-02 0.269E-01
RMM: 9 -0.163147425095E+04 -0.18076E-02 -0.14134E-03 2542 0.193E-02 0.293E-01
RMM: 10 -0.163147170691E+04 0.25440E-02 -0.12723E-03 2595 0.198E-02 0.177E-01
RMM: 11 -0.163147186967E+04 -0.16275E-03 -0.87844E-04 2580 0.160E-02 0.153E-01
RMM: 12 -0.163147081074E+04 0.10589E-02 -0.36977E-04 2477 0.110E-02 0.643E-02
RMM: 13 -0.163147067211E+04 0.13863E-03 -0.87802E-05 2251 0.625E-03 0.256E-02
RMM: 14 -0.163147066447E+04 0.76315E-05 -0.29801E-05 1604 0.308E-03
3540 T= 1557. E= -.14737074E+04 F= -.16314707E+04 E0= -.16314746E+04 EK= 0.57765E+02 SP= 0.10E+03 SK= 0.16E+00
Information: wavefunction orthogonal band 1210 0.8874
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163195549336E+04 -0.48482E+00 -0.12658E+00 2420 0.813E-01 0.607E-01
RMM: 2 -0.163200039159E+04 -0.44898E-01 -0.33161E-01 2917 0.301E-01 0.774E-01
RMM: 3 -0.163241439496E+04 -0.41400E+00 -0.63551E-02 2540 0.141E-01 0.379E+00
RMM: 4 -0.163229714159E+04 0.11725E+00 -0.38813E-02 2535 0.107E-01 0.271E+00
RMM: 5 -0.163202650369E+04 0.27064E+00 -0.15912E-02 2473 0.754E-02 0.114E+00
RMM: 6 -0.163200375339E+04 0.22750E-01 -0.10635E-02 2529 0.568E-02 0.552E-01
RMM: 7 -0.163199076866E+04 0.12985E-01 -0.37619E-03 2447 0.381E-02 0.328E-01
RMM: 8 -0.163199323424E+04 -0.24656E-02 -0.21370E-03 2508 0.263E-02 0.338E-01
RMM: 9 -0.163199231034E+04 0.92390E-03 -0.16140E-03 2544 0.213E-02 0.294E-01
RMM: 10 -0.163198990905E+04 0.24013E-02 -0.11053E-03 2532 0.198E-02 0.165E-01
RMM: 11 -0.163199001793E+04 -0.10888E-03 -0.70686E-04 2525 0.161E-02 0.143E-01
RMM: 12 -0.163198955546E+04 0.46247E-03 -0.34689E-04 2470 0.116E-02 0.792E-02
RMM: 13 -0.163198941548E+04 0.13998E-03 -0.97007E-05 2286 0.661E-03 0.387E-02
RMM: 14 -0.163198939607E+04 0.19408E-04 -0.35343E-05 1657 0.345E-03 0.272E-02
RMM: 15 -0.163198938501E+04 0.11066E-04 -0.14354E-05 1395 0.235E-03 0.161E-02
RMM: 16 -0.163198938299E+04 0.20215E-05 -0.68460E-06 1371 0.161E-03
3541 T= 1589. E= -.14737224E+04 F= -.16319894E+04 E0= -.16319872E+04 EK= 0.58940E+02 SP= 0.99E+02 SK= 0.13E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163205473118E+04 -0.65346E-01 -0.14124E+00 2421 0.854E-01 0.619E-01
RMM: 2 -0.163214595105E+04 -0.91220E-01 -0.38268E-01 2918 0.318E-01 0.126E+00
RMM: 3 -0.163228823452E+04 -0.14228E+00 -0.59469E-02 2588 0.136E-01 0.263E+00
RMM: 4 -0.163261313190E+04 -0.32490E+00 -0.55457E-02 2530 0.120E-01 0.381E+00
RMM: 5 -0.163218331032E+04 0.42982E+00 -0.29778E-02 2519 0.951E-02 0.125E+00
RMM: 6 -0.163210446242E+04 0.78848E-01 -0.13381E-02 2502 0.659E-02 0.571E-01
RMM: 7 -0.163209710232E+04 0.73601E-02 -0.59754E-03 2531 0.423E-02 0.375E-01
RMM: 8 -0.163210520151E+04 -0.80992E-02 -0.38783E-03 2532 0.321E-02 0.505E-01
RMM: 9 -0.163209482184E+04 0.10380E-01 -0.20529E-03 2510 0.250E-02 0.267E-01
RMM: 10 -0.163209436940E+04 0.45244E-03 -0.12248E-03 2510 0.213E-02 0.180E-01
RMM: 11 -0.163209453709E+04 -0.16768E-03 -0.89268E-04 2538 0.177E-02 0.159E-01
RMM: 12 -0.163209382824E+04 0.70885E-03 -0.46962E-04 2502 0.131E-02 0.807E-02
RMM: 13 -0.163209366487E+04 0.16337E-03 -0.12895E-04 2304 0.757E-03 0.399E-02
RMM: 14 -0.163209364608E+04 0.18793E-04 -0.46352E-05 1771 0.414E-03 0.267E-02
RMM: 15 -0.163209364120E+04 0.48777E-05 -0.18164E-05 1468 0.260E-03
3542 T= 1608. E= -.14737241E+04 F= -.16320936E+04 E0= -.16320862E+04 EK= 0.59637E+02 SP= 0.99E+02 SK= 0.95E-01
Information: wavefunction orthogonal band 1209 0.8850
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163171926099E+04 0.37439E+00 -0.14395E+00 2422 0.860E-01 0.658E-01
RMM: 2 -0.163185139060E+04 -0.13213E+00 -0.40275E-01 2913 0.324E-01 0.157E+00
RMM: 3 -0.163190455672E+04 -0.53166E-01 -0.63852E-02 2587 0.141E-01 0.225E+00
RMM: 4 -0.163263106870E+04 -0.72651E+00 -0.68366E-02 2546 0.130E-01 0.505E+00
RMM: 5 -0.163184053585E+04 0.79053E+00 -0.39707E-02 2536 0.109E-01 0.130E+00
RMM: 6 -0.163176740734E+04 0.73129E-01 -0.14724E-02 2484 0.731E-02 0.523E-01
RMM: 7 -0.163176812836E+04 -0.72102E-03 -0.64068E-03 2528 0.446E-02 0.492E-01
RMM: 8 -0.163177496907E+04 -0.68407E-02 -0.49227E-03 2554 0.353E-02 0.558E-01
RMM: 9 -0.163176132625E+04 0.13643E-01 -0.23951E-03 2506 0.276E-02 0.234E-01
RMM: 10 -0.163176106984E+04 0.25641E-03 -0.12229E-03 2488 0.215E-02 0.173E-01
RMM: 11 -0.163176106819E+04 0.16482E-05 -0.80174E-04 2509 0.174E-02 0.129E-01
RMM: 12 -0.163176072514E+04 0.34304E-03 -0.43789E-04 2483 0.123E-02 0.842E-02
RMM: 13 -0.163176043537E+04 0.28978E-03 -0.12486E-04 2303 0.724E-03 0.337E-02
RMM: 14 -0.163176042068E+04 0.14683E-04 -0.46750E-05 1761 0.383E-03 0.224E-02
RMM: 15 -0.163176041099E+04 0.96947E-05 -0.18670E-05 1468 0.252E-03
3543 T= 1612. E= -.14737127E+04 F= -.16317604E+04 E0= -.16317514E+04 EK= 0.59809E+02 SP= 0.98E+02 SK= 0.61E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163110495470E+04 0.65547E+00 -0.15376E+00 2424 0.872E-01 0.622E-01
RMM: 2 -0.163120709305E+04 -0.10214E+00 -0.44527E-01 2933 0.335E-01 0.119E+00
RMM: 3 -0.163128485284E+04 -0.77760E-01 -0.64174E-02 2611 0.141E-01 0.196E+00
RMM: 4 -0.163190305688E+04 -0.61820E+00 -0.55354E-02 2558 0.118E-01 0.477E+00
RMM: 5 -0.163119591829E+04 0.70714E+00 -0.30349E-02 2491 0.995E-02 0.124E+00
RMM: 6 -0.163115714537E+04 0.38773E-01 -0.12766E-02 2497 0.677E-02 0.463E-01
RMM: 7 -0.163115454836E+04 0.25970E-02 -0.53001E-03 2525 0.414E-02 0.390E-01
RMM: 8 -0.163115601771E+04 -0.14694E-02 -0.28141E-03 2518 0.295E-02 0.332E-01
RMM: 9 -0.163115672803E+04 -0.71031E-03 -0.20753E-03 2564 0.228E-02 0.320E-01
RMM: 10 -0.163115258850E+04 0.41395E-02 -0.16195E-03 2580 0.217E-02 0.168E-01
RMM: 11 -0.163115211704E+04 0.47147E-03 -0.83360E-04 2510 0.174E-02 0.142E-01
RMM: 12 -0.163115161517E+04 0.50187E-03 -0.36082E-04 2455 0.120E-02 0.739E-02
RMM: 13 -0.163115147808E+04 0.13709E-03 -0.95501E-05 2282 0.680E-03 0.280E-02
RMM: 14 -0.163115146826E+04 0.98201E-05 -0.28388E-05 1611 0.335E-03
3544 T= 1607. E= -.14736960E+04 F= -.16311515E+04 E0= -.16311457E+04 EK= 0.59600E+02 SP= 0.98E+02 SK= 0.35E-01
Information: wavefunction orthogonal band 1204 0.8895
Information: wavefunction orthogonal band 1207 0.8690
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163050240892E+04 0.64907E+00 -0.16030E+00 2424 0.897E-01 0.648E-01
RMM: 2 -0.163055758624E+04 -0.55177E-01 -0.45477E-01 2945 0.339E-01 0.565E-01
RMM: 3 -0.163130828468E+04 -0.75070E+00 -0.91072E-02 2603 0.159E-01 0.482E+00
RMM: 4 -0.163070669686E+04 0.60159E+00 -0.52050E-02 2478 0.128E-01 0.213E+00
RMM: 5 -0.163064420489E+04 0.62492E-01 -0.24136E-02 2492 0.931E-02 0.152E+00
RMM: 6 -0.163057033118E+04 0.73874E-01 -0.99398E-03 2500 0.547E-02 0.794E-01
RMM: 7 -0.163055574094E+04 0.14590E-01 -0.66905E-03 2532 0.459E-02 0.382E-01
RMM: 8 -0.163056201136E+04 -0.62704E-02 -0.46713E-03 2570 0.338E-02 0.521E-01
RMM: 9 -0.163055070874E+04 0.11303E-01 -0.24369E-03 2514 0.284E-02 0.201E-01
RMM: 10 -0.163055108475E+04 -0.37602E-03 -0.13804E-03 2522 0.214E-02 0.185E-01
RMM: 11 -0.163055060480E+04 0.47996E-03 -0.89345E-04 2521 0.173E-02 0.153E-01
RMM: 12 -0.163054992063E+04 0.68417E-03 -0.37909E-04 2450 0.128E-02 0.673E-02
RMM: 13 -0.163054982993E+04 0.90698E-04 -0.10557E-04 2271 0.685E-03 0.391E-02
RMM: 14 -0.163054981394E+04 0.15995E-04 -0.38401E-05 1695 0.366E-03 0.227E-02
RMM: 15 -0.163054980602E+04 0.79202E-05 -0.13557E-05 1397 0.225E-03
3545 T= 1599. E= -.14736674E+04 F= -.16305498E+04 E0= -.16305499E+04 EK= 0.59305E+02 SP= 0.98E+02 SK= 0.17E-01
Information: wavefunction orthogonal band 1209 0.8974
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163029032264E+04 0.25949E+00 -0.16411E+00 2421 0.912E-01 0.649E-01
RMM: 2 -0.163035664253E+04 -0.66320E-01 -0.46183E-01 2943 0.341E-01 0.709E-01
RMM: 3 -0.163073931191E+04 -0.38267E+00 -0.77928E-02 2551 0.154E-01 0.302E+00
RMM: 4 -0.163041576534E+04 0.32355E+00 -0.36098E-02 2449 0.114E-01 0.148E+00
RMM: 5 -0.163050577824E+04 -0.90013E-01 -0.19106E-02 2583 0.738E-02 0.252E+00
RMM: 6 -0.163034415210E+04 0.16163E+00 -0.10390E-02 2488 0.579E-02 0.532E-01
RMM: 7 -0.163034188177E+04 0.22703E-02 -0.43075E-03 2467 0.414E-02 0.365E-01
RMM: 8 -0.163035074222E+04 -0.88605E-02 -0.42526E-03 2576 0.334E-02 0.514E-01
RMM: 9 -0.163034000983E+04 0.10732E-01 -0.25177E-03 2551 0.261E-02 0.214E-01
RMM: 10 -0.163033928532E+04 0.72451E-03 -0.12058E-03 2485 0.216E-02 0.168E-01
RMM: 11 -0.163033912873E+04 0.15659E-03 -0.77555E-04 2481 0.173E-02 0.139E-01
RMM: 12 -0.163033871620E+04 0.41254E-03 -0.28549E-04 2423 0.110E-02 0.754E-02
RMM: 13 -0.163033850667E+04 0.20953E-03 -0.90962E-05 2270 0.615E-03 0.329E-02
RMM: 14 -0.163033849321E+04 0.13463E-04 -0.32761E-05 1656 0.336E-03 0.215E-02
RMM: 15 -0.163033848572E+04 0.74841E-05 -0.12788E-05 1392 0.214E-03
3546 T= 1598. E= -.14736504E+04 F= -.16303385E+04 E0= -.16303434E+04 EK= 0.59292E+02 SP= 0.97E+02 SK= 0.57E-02
Information: wavefunction orthogonal band 1210 0.8924
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163069773973E+04 -0.35925E+00 -0.15560E+00 2423 0.889E-01 0.626E-01
RMM: 2 -0.163081413051E+04 -0.11639E+00 -0.44572E-01 2934 0.332E-01 0.123E+00
RMM: 3 -0.163088325306E+04 -0.69123E-01 -0.65315E-02 2588 0.144E-01 0.200E+00
RMM: 4 -0.163134886262E+04 -0.46561E+00 -0.56271E-02 2576 0.119E-01 0.421E+00
RMM: 5 -0.163081754629E+04 0.53132E+00 -0.27200E-02 2488 0.941E-02 0.168E+00
RMM: 6 -0.163074575656E+04 0.71790E-01 -0.14205E-02 2503 0.711E-02 0.423E-01
RMM: 7 -0.163074546550E+04 0.29106E-03 -0.47877E-03 2505 0.418E-02 0.395E-01
RMM: 8 -0.163074424503E+04 0.12205E-02 -0.20431E-03 2433 0.284E-02 0.212E-01
RMM: 9 -0.163074500539E+04 -0.76036E-03 -0.17670E-03 2545 0.238E-02 0.218E-01
RMM: 10 -0.163074680314E+04 -0.17978E-02 -0.15479E-03 2599 0.210E-02 0.260E-01
RMM: 11 -0.163074576642E+04 0.10367E-02 -0.10770E-03 2590 0.166E-02 0.178E-01
RMM: 12 -0.163074360963E+04 0.21568E-02 -0.43481E-04 2474 0.119E-02 0.696E-02
RMM: 13 -0.163074349869E+04 0.11094E-03 -0.99479E-05 2266 0.649E-03 0.387E-02
RMM: 14 -0.163074347396E+04 0.24735E-04 -0.45147E-05 1774 0.380E-03 0.279E-02
RMM: 15 -0.163074346595E+04 0.80038E-05 -0.17241E-05 1464 0.257E-03
3547 T= 1611. E= -.14736695E+04 F= -.16307435E+04 E0= -.16307505E+04 EK= 0.59763E+02 SP= 0.97E+02 SK= 0.31E-03
Information: wavefunction orthogonal band 1206 0.8757
Information: wavefunction orthogonal band 1207 0.8989
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163154822785E+04 -0.80475E+00 -0.14251E+00 2420 0.855E-01 0.629E-01
RMM: 2 -0.163167206266E+04 -0.12383E+00 -0.40398E-01 2926 0.321E-01 0.131E+00
RMM: 3 -0.163169053331E+04 -0.18471E-01 -0.61163E-02 2580 0.139E-01 0.170E+00
RMM: 4 -0.163213879082E+04 -0.44826E+00 -0.49497E-02 2539 0.116E-01 0.426E+00
RMM: 5 -0.163166233666E+04 0.47645E+00 -0.24758E-02 2475 0.906E-02 0.164E+00
RMM: 6 -0.163159237838E+04 0.69958E-01 -0.12482E-02 2497 0.681E-02 0.393E-01
RMM: 7 -0.163159356846E+04 -0.11901E-02 -0.51041E-03 2525 0.409E-02 0.381E-01
RMM: 8 -0.163160230684E+04 -0.87384E-02 -0.44653E-03 2588 0.325E-02 0.498E-01
RMM: 9 -0.163159056874E+04 0.11738E-01 -0.22765E-03 2520 0.262E-02 0.233E-01
RMM: 10 -0.163159009406E+04 0.47468E-03 -0.15731E-03 2548 0.229E-02 0.190E-01
RMM: 11 -0.163158971804E+04 0.37603E-03 -0.73521E-04 2474 0.172E-02 0.132E-01
RMM: 12 -0.163158923487E+04 0.48317E-03 -0.27857E-04 2413 0.110E-02 0.679E-02
RMM: 13 -0.163158915685E+04 0.78022E-04 -0.78545E-05 2238 0.619E-03 0.281E-02
RMM: 14 -0.163158914799E+04 0.88542E-05 -0.29779E-05 1626 0.319E-03
3548 T= 1632. E= -.14737113E+04 F= -.16315891E+04 E0= -.16315960E+04 EK= 0.60542E+02 SP= 0.97E+02 SK= 0.25E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163234028822E+04 -0.75113E+00 -0.14333E+00 2421 0.857E-01 0.630E-01
RMM: 2 -0.163240071399E+04 -0.60426E-01 -0.39024E-01 2929 0.322E-01 0.797E-01
RMM: 3 -0.163279436309E+04 -0.39365E+00 -0.69006E-02 2596 0.144E-01 0.381E+00
RMM: 4 -0.163270383071E+04 0.90532E-01 -0.48508E-02 2502 0.119E-01 0.274E+00
RMM: 5 -0.163246600163E+04 0.23783E+00 -0.24001E-02 2492 0.884E-02 0.160E+00
RMM: 6 -0.163238788089E+04 0.78121E-01 -0.12736E-02 2494 0.650E-02 0.527E-01
RMM: 7 -0.163238289068E+04 0.49902E-02 -0.59241E-03 2539 0.428E-02 0.355E-01
RMM: 8 -0.163238275835E+04 0.13233E-03 -0.22514E-03 2443 0.291E-02 0.279E-01
RMM: 9 -0.163238635668E+04 -0.35983E-02 -0.20396E-03 2574 0.222E-02 0.350E-01
RMM: 10 -0.163238072426E+04 0.56324E-02 -0.15786E-03 2569 0.224E-02 0.177E-01
RMM: 11 -0.163238083798E+04 -0.11372E-03 -0.10449E-03 2564 0.186E-02 0.150E-01
RMM: 12 -0.163238000211E+04 0.83587E-03 -0.35873E-04 2452 0.120E-02 0.569E-02
RMM: 13 -0.163237993287E+04 0.69241E-04 -0.93290E-05 2287 0.639E-03 0.338E-02
RMM: 14 -0.163237991066E+04 0.22217E-04 -0.37571E-05 1683 0.348E-03 0.262E-02
RMM: 15 -0.163237990381E+04 0.68484E-05 -0.14991E-05 1414 0.243E-03
3549 T= 1648. E= -.14737453E+04 F= -.16323799E+04 E0= -.16323849E+04 EK= 0.61143E+02 SP= 0.97E+02 SK= 0.16E-01
Information: wavefunction orthogonal band 1200 0.8901
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163261464600E+04 -0.23474E+00 -0.16046E+00 2420 0.911E-01 0.672E-01
RMM: 2 -0.163270588258E+04 -0.91237E-01 -0.41560E-01 2909 0.341E-01 0.131E+00
RMM: 3 -0.163290537535E+04 -0.19949E+00 -0.67532E-02 2613 0.145E-01 0.314E+00
RMM: 4 -0.163291110686E+04 -0.57315E-02 -0.48146E-02 2507 0.121E-01 0.215E+00
RMM: 5 -0.163275980709E+04 0.15130E+00 -0.23204E-02 2489 0.853E-02 0.170E+00
RMM: 6 -0.163266378013E+04 0.96027E-01 -0.12332E-02 2495 0.633E-02 0.511E-01
RMM: 7 -0.163266022782E+04 0.35523E-02 -0.43664E-03 2459 0.420E-02 0.383E-01
RMM: 8 -0.163266715435E+04 -0.69265E-02 -0.36798E-03 2543 0.320E-02 0.495E-01
RMM: 9 -0.163265957802E+04 0.75763E-02 -0.27892E-03 2575 0.276E-02 0.295E-01
RMM: 10 -0.163265792834E+04 0.16497E-02 -0.17770E-03 2543 0.244E-02 0.215E-01
RMM: 11 -0.163265722367E+04 0.70467E-03 -0.81412E-04 2460 0.187E-02 0.125E-01
RMM: 12 -0.163265694917E+04 0.27449E-03 -0.32787E-04 2408 0.117E-02 0.703E-02
RMM: 13 -0.163265685367E+04 0.95503E-04 -0.99636E-05 2293 0.648E-03 0.433E-02
RMM: 14 -0.163265680497E+04 0.48705E-04 -0.43657E-05 1750 0.374E-03 0.231E-02
RMM: 15 -0.163265679797E+04 0.69924E-05 -0.17009E-05 1439 0.248E-03
3550 T= 1647. E= -.14737527E+04 F= -.16326568E+04 E0= -.16326580E+04 EK= 0.61107E+02 SP= 0.98E+02 SK= 0.44E-01
Information: wavefunction orthogonal band 1210 0.8534
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163228348248E+04 0.37332E+00 -0.16526E+00 2421 0.934E-01 0.715E-01
RMM: 2 -0.163262456919E+04 -0.34109E+00 -0.42304E-01 2883 0.349E-01 0.319E+00
RMM: 3 -0.163238418384E+04 0.24039E+00 -0.71389E-02 2573 0.153E-01 0.171E+00
RMM: 4 -0.163313433907E+04 -0.75016E+00 -0.79328E-02 2557 0.135E-01 0.400E+00
RMM: 5 -0.163242837319E+04 0.70597E+00 -0.48391E-02 2549 0.116E-01 0.159E+00
RMM: 6 -0.163232768108E+04 0.10069E+00 -0.16506E-02 2482 0.766E-02 0.424E-01
RMM: 7 -0.163233278585E+04 -0.51048E-02 -0.73623E-03 2572 0.451E-02 0.491E-01
RMM: 8 -0.163233925233E+04 -0.64665E-02 -0.55605E-03 2557 0.376E-02 0.585E-01
RMM: 9 -0.163232617187E+04 0.13080E-01 -0.26995E-03 2494 0.298E-02 0.249E-01
RMM: 10 -0.163232565758E+04 0.51429E-03 -0.18297E-03 2517 0.258E-02 0.189E-01
RMM: 11 -0.163232522804E+04 0.42954E-03 -0.77362E-04 2435 0.186E-02 0.143E-01
RMM: 12 -0.163232490016E+04 0.32788E-03 -0.28816E-04 2385 0.113E-02 0.775E-02
RMM: 13 -0.163232479663E+04 0.10353E-03 -0.10281E-04 2306 0.659E-03 0.328E-02
RMM: 14 -0.163232477973E+04 0.16902E-04 -0.44277E-05 1784 0.381E-03 0.230E-02
RMM: 15 -0.163232477668E+04 0.30512E-05 -0.20110E-05 1501 0.262E-03
3551 T= 1627. E= -.14737285E+04 F= -.16323248E+04 E0= -.16323212E+04 EK= 0.60349E+02 SP= 0.98E+02 SK= 0.81E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163162344955E+04 0.70133E+00 -0.15804E+00 2420 0.908E-01 0.659E-01
RMM: 2 -0.163210515838E+04 -0.48171E+00 -0.42042E-01 2889 0.345E-01 0.400E+00
RMM: 3 -0.163170056945E+04 0.40459E+00 -0.73329E-02 2552 0.155E-01 0.136E+00
RMM: 4 -0.163236158627E+04 -0.66102E+00 -0.72514E-02 2585 0.128E-01 0.359E+00
RMM: 5 -0.163174335863E+04 0.61823E+00 -0.44390E-02 2548 0.110E-01 0.153E+00
RMM: 6 -0.163166642405E+04 0.76935E-01 -0.15424E-02 2481 0.731E-02 0.424E-01
RMM: 7 -0.163166811991E+04 -0.16959E-02 -0.65095E-03 2569 0.437E-02 0.421E-01
RMM: 8 -0.163167815541E+04 -0.10036E-01 -0.49293E-03 2551 0.360E-02 0.551E-01
RMM: 9 -0.163166603998E+04 0.12115E-01 -0.28728E-03 2539 0.289E-02 0.248E-01
RMM: 10 -0.163166487775E+04 0.11622E-02 -0.17086E-03 2516 0.243E-02 0.197E-01
RMM: 11 -0.163166436138E+04 0.51636E-03 -0.79455E-04 2468 0.178E-02 0.143E-01
RMM: 12 -0.163166380395E+04 0.55744E-03 -0.28805E-04 2406 0.111E-02 0.644E-02
RMM: 13 -0.163166371196E+04 0.91989E-04 -0.86535E-05 2257 0.623E-03 0.290E-02
RMM: 14 -0.163166370300E+04 0.89607E-05 -0.35790E-05 1694 0.356E-03
3552 T= 1594. E= -.14737059E+04 F= -.16316637E+04 E0= -.16316559E+04 EK= 0.59143E+02 SP= 0.99E+02 SK= 0.12E+00
Information: wavefunction orthogonal band 1209 0.8986
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163091914111E+04 0.74457E+00 -0.15033E+00 2420 0.879E-01 0.619E-01
RMM: 2 -0.163099483481E+04 -0.75694E-01 -0.39097E-01 2906 0.330E-01 0.115E+00
RMM: 3 -0.163117471471E+04 -0.17988E+00 -0.61678E-02 2614 0.140E-01 0.288E+00
RMM: 4 -0.163157174251E+04 -0.39703E+00 -0.53433E-02 2549 0.116E-01 0.372E+00
RMM: 5 -0.163099799392E+04 0.57375E+00 -0.31228E-02 2519 0.978E-02 0.111E+00
RMM: 6 -0.163096622247E+04 0.31771E-01 -0.12261E-02 2500 0.638E-02 0.522E-01
RMM: 7 -0.163096273685E+04 0.34856E-02 -0.48221E-03 2492 0.408E-02 0.400E-01
RMM: 8 -0.163096244831E+04 0.28854E-03 -0.24329E-03 2455 0.296E-02 0.318E-01
RMM: 9 -0.163096546661E+04 -0.30183E-02 -0.22308E-03 2580 0.240E-02 0.326E-01
RMM: 10 -0.163096052282E+04 0.49438E-02 -0.16927E-03 2576 0.225E-02 0.203E-01
RMM: 11 -0.163095962570E+04 0.89711E-03 -0.77873E-04 2488 0.175E-02 0.149E-01
RMM: 12 -0.163095927685E+04 0.34885E-03 -0.31953E-04 2408 0.120E-02 0.586E-02
RMM: 13 -0.163095922335E+04 0.53504E-04 -0.87922E-05 2234 0.625E-03 0.339E-02
RMM: 14 -0.163095920837E+04 0.14976E-04 -0.34981E-05 1686 0.355E-03 0.253E-02
RMM: 15 -0.163095919921E+04 0.91610E-05 -0.13811E-05 1390 0.234E-03
3553 T= 1558. E= -.14736982E+04 F= -.16309592E+04 E0= -.16309492E+04 EK= 0.57801E+02 SP= 0.99E+02 SK= 0.15E+00
Information: wavefunction orthogonal band 1208 0.8574
Information: wavefunction orthogonal band 1210 0.8744
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163031209026E+04 0.64712E+00 -0.14825E+00 2420 0.878E-01 0.613E-01
RMM: 2 -0.163037019726E+04 -0.58107E-01 -0.38035E-01 2903 0.326E-01 0.955E-01
RMM: 3 -0.163067316908E+04 -0.30297E+00 -0.65271E-02 2599 0.142E-01 0.354E+00
RMM: 4 -0.163085570318E+04 -0.18253E+00 -0.48529E-02 2567 0.112E-01 0.312E+00
RMM: 5 -0.163039368590E+04 0.46202E+00 -0.26208E-02 2507 0.904E-02 0.127E+00
RMM: 6 -0.163035766904E+04 0.36017E-01 -0.12086E-02 2511 0.623E-02 0.471E-01
RMM: 7 -0.163035406287E+04 0.36062E-02 -0.48453E-03 2504 0.407E-02 0.386E-01
RMM: 8 -0.163036011868E+04 -0.60558E-02 -0.30305E-03 2509 0.306E-02 0.437E-01
RMM: 9 -0.163035436176E+04 0.57569E-02 -0.22290E-03 2549 0.249E-02 0.284E-01
RMM: 10 -0.163035231119E+04 0.20506E-02 -0.13905E-03 2524 0.222E-02 0.203E-01
RMM: 11 -0.163035200612E+04 0.30507E-03 -0.74731E-04 2484 0.172E-02 0.158E-01
RMM: 12 -0.163035140851E+04 0.59761E-03 -0.31780E-04 2431 0.114E-02 0.775E-02
RMM: 13 -0.163035131401E+04 0.94499E-04 -0.90876E-05 2243 0.651E-03 0.341E-02
RMM: 14 -0.163035129690E+04 0.17109E-04 -0.33551E-05 1660 0.347E-03 0.186E-02
RMM: 15 -0.163035129816E+04 -0.12535E-05 -0.13577E-05 1388 0.224E-03
3554 T= 1524. E= -.14736809E+04 F= -.16303513E+04 E0= -.16303405E+04 EK= 0.56524E+02 SP= 0.10E+03 SK= 0.17E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162997113843E+04 0.38016E+00 -0.15058E+00 2420 0.888E-01 0.630E-01
RMM: 2 -0.163011950635E+04 -0.14837E+00 -0.38115E-01 2881 0.329E-01 0.227E+00
RMM: 3 -0.163008973068E+04 0.29776E-01 -0.61331E-02 2629 0.140E-01 0.184E+00
RMM: 4 -0.163006786680E+04 0.21864E-01 -0.27525E-02 2613 0.922E-02 0.106E+00
RMM: 5 -0.163003795275E+04 0.29914E-01 -0.11671E-02 2478 0.619E-02 0.882E-01
RMM: 6 -0.163003974577E+04 -0.17930E-02 -0.65923E-03 2543 0.412E-02 0.775E-01
RMM: 7 -0.163001250553E+04 0.27240E-01 -0.38834E-03 2507 0.365E-02 0.315E-01
RMM: 8 -0.163001210769E+04 0.39783E-03 -0.21484E-03 2478 0.294E-02 0.264E-01
RMM: 9 -0.163001453005E+04 -0.24224E-02 -0.19698E-03 2564 0.257E-02 0.336E-01
RMM: 10 -0.163001360035E+04 0.92970E-03 -0.17651E-03 2605 0.222E-02 0.286E-01
RMM: 11 -0.163001114788E+04 0.24525E-02 -0.90568E-04 2532 0.169E-02 0.131E-01
RMM: 12 -0.163001065112E+04 0.49676E-03 -0.25157E-04 2336 0.102E-02 0.621E-02
RMM: 13 -0.163001058581E+04 0.65310E-04 -0.69753E-05 2163 0.546E-03 0.362E-02
RMM: 14 -0.163001055803E+04 0.27780E-04 -0.25951E-05 1601 0.310E-03 0.202E-02
RMM: 15 -0.163001055506E+04 0.29680E-05 -0.10998E-05 1380 0.209E-03
3555 T= 1496. E= -.14736620E+04 F= -.16300106E+04 E0= -.16299998E+04 EK= 0.55508E+02 SP= 0.10E+03 SK= 0.17E+00
Information: wavefunction orthogonal band 1200 0.8894
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163009840649E+04 -0.87848E-01 -0.14874E+00 2421 0.877E-01 0.642E-01
RMM: 2 -0.163017724388E+04 -0.78837E-01 -0.38294E-01 2907 0.324E-01 0.126E+00
RMM: 3 -0.163036624619E+04 -0.18900E+00 -0.63519E-02 2635 0.139E-01 0.308E+00
RMM: 4 -0.163048921003E+04 -0.12296E+00 -0.47034E-02 2505 0.118E-01 0.281E+00
RMM: 5 -0.163019809276E+04 0.29112E+00 -0.23253E-02 2500 0.867E-02 0.126E+00
RMM: 6 -0.163015663689E+04 0.41456E-01 -0.12728E-02 2506 0.630E-02 0.672E-01
RMM: 7 -0.163013932930E+04 0.17308E-01 -0.46770E-03 2464 0.423E-02 0.292E-01
RMM: 8 -0.163013955286E+04 -0.22356E-03 -0.21249E-03 2449 0.290E-02 0.258E-01
RMM: 9 -0.163014601121E+04 -0.64584E-02 -0.27766E-03 2628 0.263E-02 0.456E-01
RMM: 10 -0.163013888436E+04 0.71268E-02 -0.18468E-03 2595 0.234E-02 0.201E-01
RMM: 11 -0.163013825648E+04 0.62788E-03 -0.71286E-04 2467 0.173E-02 0.123E-01
RMM: 12 -0.163013807388E+04 0.18260E-03 -0.26240E-04 2348 0.107E-02 0.676E-02
RMM: 13 -0.163013800376E+04 0.70122E-04 -0.80326E-05 2194 0.598E-03 0.346E-02
RMM: 14 -0.163013799134E+04 0.12420E-04 -0.33838E-05 1663 0.334E-03 0.186E-02
RMM: 15 -0.163013798996E+04 0.13774E-05 -0.13080E-05 1402 0.216E-03
3556 T= 1481. E= -.14736614E+04 F= -.16301380E+04 E0= -.16301287E+04 EK= 0.54954E+02 SP= 0.10E+03 SK= 0.17E+00
Information: wavefunction orthogonal band 1210 0.8760
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163069629687E+04 -0.55831E+00 -0.13575E+00 2421 0.828E-01 0.596E-01
RMM: 2 -0.163075315744E+04 -0.56861E-01 -0.37191E-01 2925 0.311E-01 0.691E-01
RMM: 3 -0.163102996656E+04 -0.27681E+00 -0.63985E-02 2592 0.137E-01 0.266E+00
RMM: 4 -0.163101921600E+04 0.10751E-01 -0.37932E-02 2470 0.109E-01 0.305E+00
RMM: 5 -0.163081408979E+04 0.20513E+00 -0.18137E-02 2509 0.782E-02 0.189E+00
RMM: 6 -0.163073659780E+04 0.77492E-01 -0.11465E-02 2504 0.640E-02 0.360E-01
RMM: 7 -0.163073673605E+04 -0.13826E-03 -0.40237E-03 2510 0.386E-02 0.351E-01
RMM: 8 -0.163073887319E+04 -0.21371E-02 -0.20934E-03 2481 0.267E-02 0.293E-01
RMM: 9 -0.163073834346E+04 0.52973E-03 -0.15677E-03 2541 0.203E-02 0.270E-01
RMM: 10 -0.163073523246E+04 0.31110E-02 -0.11525E-03 2539 0.199E-02 0.155E-01
RMM: 11 -0.163073497883E+04 0.25363E-03 -0.53629E-04 2467 0.149E-02 0.967E-02
RMM: 12 -0.163073476175E+04 0.21709E-03 -0.17986E-04 2334 0.865E-03 0.613E-02
RMM: 13 -0.163073469567E+04 0.66081E-04 -0.58685E-05 2035 0.492E-03 0.258E-02
RMM: 14 -0.163073468669E+04 0.89798E-05 -0.26065E-05 1591 0.285E-03
3557 T= 1479. E= -.14736737E+04 F= -.16307347E+04 E0= -.16307268E+04 EK= 0.54878E+02 SP= 0.10E+03 SK= 0.16E+00
Information: wavefunction orthogonal band 1202 0.8972
Information: wavefunction orthogonal band 1206 0.8930
Information: wavefunction orthogonal band 1207 0.8584
Information: wavefunction orthogonal band 1209 0.8976
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163151539376E+04 -0.78070E+00 -0.12446E+00 2420 0.815E-01 0.627E-01
RMM: 2 -0.163156875618E+04 -0.53362E-01 -0.32461E-01 2903 0.299E-01 0.104E+00
RMM: 3 -0.163197823813E+04 -0.40948E+00 -0.63722E-02 2556 0.141E-01 0.433E+00
RMM: 4 -0.163173303362E+04 0.24520E+00 -0.51745E-02 2552 0.118E-01 0.176E+00
RMM: 5 -0.163178920402E+04 -0.56170E-01 -0.28330E-02 2530 0.901E-02 0.247E+00
RMM: 6 -0.163155689594E+04 0.23231E+00 -0.14332E-02 2511 0.664E-02 0.655E-01
RMM: 7 -0.163155038314E+04 0.65128E-02 -0.72016E-03 2523 0.488E-02 0.325E-01
RMM: 8 -0.163155038495E+04 -0.18054E-05 -0.21888E-03 2422 0.296E-02 0.286E-01
RMM: 9 -0.163155485001E+04 -0.44651E-02 -0.21742E-03 2555 0.245E-02 0.355E-01
RMM: 10 -0.163154964179E+04 0.52082E-02 -0.16181E-03 2589 0.208E-02 0.221E-01
RMM: 11 -0.163154858022E+04 0.10616E-02 -0.77333E-04 2492 0.175E-02 0.143E-01
RMM: 12 -0.163154838530E+04 0.19492E-03 -0.32184E-04 2392 0.120E-02 0.826E-02
RMM: 13 -0.163154831591E+04 0.69388E-04 -0.10370E-04 2272 0.711E-03 0.438E-02
RMM: 14 -0.163154829536E+04 0.20556E-04 -0.35990E-05 1687 0.380E-03 0.271E-02
RMM: 15 -0.163154829318E+04 0.21734E-05 -0.16048E-05 1430 0.249E-03
3558 T= 1483. E= -.14736897E+04 F= -.16315483E+04 E0= -.16315402E+04 EK= 0.55034E+02 SP= 0.10E+03 SK= 0.15E+00
Information: wavefunction orthogonal band 1208 0.8982
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163225367040E+04 -0.70538E+00 -0.13144E+00 2421 0.851E-01 0.686E-01
RMM: 2 -0.163239535360E+04 -0.14168E+00 -0.32771E-01 2862 0.306E-01 0.224E+00
RMM: 3 -0.163245027645E+04 -0.54923E-01 -0.60525E-02 2561 0.139E-01 0.267E+00
RMM: 4 -0.163260281929E+04 -0.15254E+00 -0.42102E-02 2539 0.112E-01 0.252E+00
RMM: 5 -0.163232452673E+04 0.27829E+00 -0.20401E-02 2500 0.798E-02 0.126E+00
RMM: 6 -0.163230070709E+04 0.23820E-01 -0.11102E-02 2499 0.619E-02 0.642E-01
RMM: 7 -0.163229019341E+04 0.10514E-01 -0.37646E-03 2449 0.373E-02 0.430E-01
RMM: 8 -0.163228752512E+04 0.26683E-02 -0.24075E-03 2474 0.295E-02 0.278E-01
RMM: 9 -0.163228846536E+04 -0.94024E-03 -0.16978E-03 2518 0.251E-02 0.268E-01
RMM: 10 -0.163229107184E+04 -0.26065E-02 -0.17143E-03 2618 0.207E-02 0.285E-01
RMM: 11 -0.163228693964E+04 0.41322E-02 -0.11286E-03 2583 0.184E-02 0.122E-01
RMM: 12 -0.163228667451E+04 0.26513E-03 -0.39092E-04 2450 0.117E-02 0.856E-02
RMM: 13 -0.163228634839E+04 0.32613E-03 -0.11527E-04 2310 0.683E-03 0.390E-02
RMM: 14 -0.163228631622E+04 0.32162E-04 -0.36335E-05 1692 0.388E-03 0.239E-02
RMM: 15 -0.163228631861E+04 -0.23840E-05 -0.17389E-05 1434 0.258E-03
3559 T= 1486. E= -.14736989E+04 F= -.16322863E+04 E0= -.16322774E+04 EK= 0.55134E+02 SP= 0.10E+03 SK= 0.14E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163280425662E+04 -0.51794E+00 -0.13082E+00 2422 0.854E-01 0.655E-01
RMM: 2 -0.163283330200E+04 -0.29045E-01 -0.31196E-01 2875 0.302E-01 0.412E-01
RMM: 3 -0.163356814009E+04 -0.73484E+00 -0.79245E-02 2535 0.157E-01 0.593E+00
RMM: 4 -0.163289830457E+04 0.66984E+00 -0.36425E-02 2465 0.116E-01 0.143E+00
RMM: 5 -0.163289429629E+04 0.40083E-02 -0.16999E-02 2496 0.826E-02 0.120E+00
RMM: 6 -0.163285499125E+04 0.39305E-01 -0.76982E-03 2565 0.455E-02 0.592E-01
RMM: 7 -0.163283849544E+04 0.16496E-01 -0.39812E-03 2482 0.379E-02 0.379E-01
RMM: 8 -0.163283739402E+04 0.11014E-02 -0.17738E-03 2451 0.267E-02 0.262E-01
RMM: 9 -0.163284136095E+04 -0.39669E-02 -0.17317E-03 2564 0.227E-02 0.325E-01
RMM: 10 -0.163283837670E+04 0.29843E-02 -0.17808E-03 2630 0.212E-02 0.235E-01
RMM: 11 -0.163283656390E+04 0.18128E-02 -0.83871E-04 2524 0.174E-02 0.141E-01
RMM: 12 -0.163283624185E+04 0.32205E-03 -0.27931E-04 2399 0.109E-02 0.861E-02
RMM: 13 -0.163283610083E+04 0.14101E-03 -0.85654E-05 2240 0.620E-03 0.330E-02
RMM: 14 -0.163283609548E+04 0.53521E-05 -0.31347E-05 1644 0.326E-03
3560 T= 1484. E= -.14736956E+04 F= -.16328361E+04 E0= -.16328273E+04 EK= 0.55070E+02 SP= 0.10E+03 SK= 0.14E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163322285293E+04 -0.38675E+00 -0.12945E+00 2420 0.839E-01 0.641E-01
RMM: 2 -0.163327816926E+04 -0.55316E-01 -0.33270E-01 2891 0.304E-01 0.111E+00
RMM: 3 -0.163357537042E+04 -0.29720E+00 -0.59766E-02 2572 0.138E-01 0.373E+00
RMM: 4 -0.163340305819E+04 0.17231E+00 -0.43170E-02 2562 0.109E-01 0.157E+00
RMM: 5 -0.163339547296E+04 0.75852E-02 -0.20577E-02 2502 0.803E-02 0.177E+00
RMM: 6 -0.163327467603E+04 0.12080E+00 -0.12089E-02 2525 0.582E-02 0.658E-01
RMM: 7 -0.163325849434E+04 0.16182E-01 -0.53666E-03 2485 0.445E-02 0.319E-01
RMM: 8 -0.163325952142E+04 -0.10271E-02 -0.20739E-03 2482 0.272E-02 0.326E-01
RMM: 9 -0.163326182665E+04 -0.23052E-02 -0.19925E-03 2581 0.224E-02 0.367E-01
RMM: 10 -0.163325774649E+04 0.40802E-02 -0.16862E-03 2589 0.231E-02 0.227E-01
RMM: 11 -0.163325721810E+04 0.52839E-03 -0.80478E-04 2512 0.174E-02 0.136E-01
RMM: 12 -0.163325685487E+04 0.36323E-03 -0.32229E-04 2403 0.118E-02 0.617E-02
RMM: 13 -0.163325677682E+04 0.78049E-04 -0.86151E-05 2252 0.618E-03 0.328E-02
RMM: 14 -0.163325676050E+04 0.16320E-04 -0.28834E-05 1608 0.318E-03 0.237E-02
RMM: 15 -0.163325675085E+04 0.96483E-05 -0.11811E-05 1381 0.212E-03
3561 T= 1480. E= -.14736962E+04 F= -.16332568E+04 E0= -.16332502E+04 EK= 0.54889E+02 SP= 0.10E+03 SK= 0.13E+00
Information: wavefunction orthogonal band 1207 0.8996
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163354589976E+04 -0.28914E+00 -0.13191E+00 2420 0.830E-01 0.593E-01
RMM: 2 -0.163359076788E+04 -0.44868E-01 -0.36393E-01 2922 0.309E-01 0.637E-01
RMM: 3 -0.163407390336E+04 -0.48314E+00 -0.70972E-02 2541 0.149E-01 0.422E+00
RMM: 4 -0.163374620406E+04 0.32770E+00 -0.42640E-02 2506 0.115E-01 0.267E+00
RMM: 5 -0.163380144094E+04 -0.55237E-01 -0.28649E-02 2535 0.940E-02 0.202E+00
RMM: 6 -0.163358908713E+04 0.21235E+00 -0.11010E-02 2479 0.621E-02 0.471E-01
RMM: 7 -0.163358644823E+04 0.26389E-02 -0.64669E-03 2536 0.450E-02 0.340E-01
RMM: 8 -0.163358559568E+04 0.85256E-03 -0.21150E-03 2438 0.287E-02 0.275E-01
RMM: 9 -0.163359061623E+04 -0.50206E-02 -0.20832E-03 2563 0.231E-02 0.333E-01
RMM: 10 -0.163358398679E+04 0.66294E-02 -0.15641E-03 2570 0.208E-02 0.184E-01
RMM: 11 -0.163358350851E+04 0.47828E-03 -0.65306E-04 2469 0.167E-02 0.119E-01
RMM: 12 -0.163358332473E+04 0.18378E-03 -0.26153E-04 2374 0.108E-02 0.826E-02
RMM: 13 -0.163358324204E+04 0.82695E-04 -0.82403E-05 2227 0.615E-03 0.364E-02
RMM: 14 -0.163358322796E+04 0.14078E-04 -0.29428E-05 1625 0.333E-03 0.213E-02
RMM: 15 -0.163358322198E+04 0.59773E-05 -0.11212E-05 1375 0.209E-03
3562 T= 1472. E= -.14737097E+04 F= -.16335832E+04 E0= -.16335816E+04 EK= 0.54622E+02 SP= 0.11E+03 SK= 0.12E+00
Information: wavefunction orthogonal band 1209 0.8787
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163367188551E+04 -0.88658E-01 -0.13144E+00 2420 0.825E-01 0.571E-01
RMM: 2 -0.163374395958E+04 -0.72074E-01 -0.36441E-01 2926 0.311E-01 0.124E+00
RMM: 3 -0.163382770746E+04 -0.83748E-01 -0.51271E-02 2628 0.128E-01 0.222E+00
RMM: 4 -0.163393775291E+04 -0.11005E+00 -0.31835E-02 2564 0.953E-02 0.210E+00
RMM: 5 -0.163374919342E+04 0.18856E+00 -0.15541E-02 2482 0.706E-02 0.113E+00
RMM: 6 -0.163371948855E+04 0.29705E-01 -0.10485E-02 2529 0.569E-02 0.626E-01
RMM: 7 -0.163371071141E+04 0.87771E-02 -0.32257E-03 2455 0.358E-02 0.305E-01
RMM: 8 -0.163371056739E+04 0.14402E-03 -0.16665E-03 2546 0.231E-02 0.220E-01
RMM: 9 -0.163371587133E+04 -0.53039E-02 -0.17524E-03 2617 0.209E-02 0.319E-01
RMM: 10 -0.163371134519E+04 0.45261E-02 -0.16885E-03 2663 0.202E-02 0.219E-01
RMM: 11 -0.163370991728E+04 0.14279E-02 -0.83777E-04 2548 0.162E-02 0.124E-01
RMM: 12 -0.163370943664E+04 0.48065E-03 -0.25566E-04 2388 0.103E-02 0.550E-02
RMM: 13 -0.163370937291E+04 0.63724E-04 -0.66496E-05 2094 0.545E-03 0.272E-02
RMM: 14 -0.163370936289E+04 0.10019E-04 -0.22307E-05 1537 0.272E-03 0.184E-02
RMM: 15 -0.163370935840E+04 0.44987E-05 -0.79932E-06 1372 0.175E-03
3563 T= 1461. E= -.14737176E+04 F= -.16337094E+04 E0= -.16337132E+04 EK= 0.54188E+02 SP= 0.11E+03 SK= 0.11E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163349936207E+04 0.21000E+00 -0.13627E+00 2420 0.832E-01 0.570E-01
RMM: 2 -0.163355100413E+04 -0.51642E-01 -0.36956E-01 2919 0.316E-01 0.661E-01
RMM: 3 -0.163384981923E+04 -0.29882E+00 -0.62870E-02 2601 0.137E-01 0.302E+00
RMM: 4 -0.163381951210E+04 0.30307E-01 -0.36919E-02 2484 0.108E-01 0.290E+00
RMM: 5 -0.163360163574E+04 0.21788E+00 -0.18240E-02 2489 0.803E-02 0.123E+00
RMM: 6 -0.163354212930E+04 0.59506E-01 -0.98612E-03 2507 0.580E-02 0.448E-01
RMM: 7 -0.163354076162E+04 0.13677E-02 -0.42378E-03 2534 0.373E-02 0.324E-01
RMM: 8 -0.163353874501E+04 0.20166E-02 -0.14954E-03 2429 0.243E-02 0.185E-01
RMM: 9 -0.163354375644E+04 -0.50114E-02 -0.16678E-03 2584 0.214E-02 0.321E-01
RMM: 10 -0.163353943546E+04 0.43210E-02 -0.14389E-03 2614 0.192E-02 0.184E-01
RMM: 11 -0.163353840221E+04 0.10333E-02 -0.60657E-04 2495 0.152E-02 0.105E-01
RMM: 12 -0.163353821180E+04 0.19041E-03 -0.19339E-04 2322 0.915E-03 0.629E-02
RMM: 13 -0.163353814612E+04 0.65673E-04 -0.60674E-05 2051 0.515E-03 0.261E-02
RMM: 14 -0.163353813833E+04 0.77915E-05 -0.20981E-05 1528 0.282E-03
3564 T= 1442. E= -.14737141E+04 F= -.16335381E+04 E0= -.16335447E+04 EK= 0.53509E+02 SP= 0.11E+03 SK= 0.92E-01
Information: wavefunction orthogonal band 1207 0.8937
Information: wavefunction orthogonal band 1208 0.8974
Information: wavefunction orthogonal band 1210 0.8845
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163310944492E+04 0.42870E+00 -0.13849E+00 2421 0.843E-01 0.557E-01
RMM: 2 -0.163317108632E+04 -0.61641E-01 -0.35815E-01 2894 0.320E-01 0.112E+00
RMM: 3 -0.163331452495E+04 -0.14344E+00 -0.55621E-02 2626 0.132E-01 0.260E+00
RMM: 4 -0.163328594527E+04 0.28580E-01 -0.28238E-02 2548 0.932E-02 0.157E+00
RMM: 5 -0.163319060781E+04 0.95337E-01 -0.13170E-02 2483 0.644E-02 0.113E+00
RMM: 6 -0.163315957599E+04 0.31032E-01 -0.98747E-03 2533 0.539E-02 0.563E-01
RMM: 7 -0.163314864151E+04 0.10934E-01 -0.32978E-03 2455 0.353E-02 0.290E-01
RMM: 8 -0.163314825811E+04 0.38340E-03 -0.14941E-03 2448 0.242E-02 0.235E-01
RMM: 9 -0.163315063104E+04 -0.23729E-02 -0.14668E-03 2564 0.216E-02 0.280E-01
RMM: 10 -0.163315041734E+04 0.21370E-03 -0.16506E-03 2675 0.201E-02 0.291E-01
RMM: 11 -0.163314744437E+04 0.29730E-02 -0.84279E-04 2535 0.168E-02 0.949E-02
RMM: 12 -0.163314728718E+04 0.15718E-03 -0.21930E-04 2334 0.994E-03 0.457E-02
RMM: 13 -0.163314723821E+04 0.48970E-04 -0.66319E-05 2050 0.484E-03 0.274E-02
RMM: 14 -0.163314722130E+04 0.16913E-04 -0.19958E-05 1512 0.273E-03 0.170E-02
RMM: 15 -0.163314721696E+04 0.43411E-05 -0.85208E-06 1372 0.176E-03
3565 T= 1420. E= -.14736960E+04 F= -.16331472E+04 E0= -.16331532E+04 EK= 0.52682E+02 SP= 0.11E+03 SK= 0.70E-01
Information: wavefunction orthogonal band 1200 0.8976
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163274103071E+04 0.40619E+00 -0.13927E+00 2421 0.841E-01 0.541E-01
RMM: 2 -0.163278427951E+04 -0.43249E-01 -0.36186E-01 2893 0.320E-01 0.637E-01
RMM: 3 -0.163309787979E+04 -0.31360E+00 -0.61882E-02 2599 0.138E-01 0.329E+00
RMM: 4 -0.163306603031E+04 0.31849E-01 -0.32812E-02 2496 0.102E-01 0.298E+00
RMM: 5 -0.163278793122E+04 0.27810E+00 -0.13584E-02 2465 0.732E-02 0.519E-01
RMM: 6 -0.163279162379E+04 -0.36926E-02 -0.84470E-03 2533 0.519E-02 0.576E-01
RMM: 7 -0.163278121776E+04 0.10406E-01 -0.33693E-03 2463 0.338E-02 0.310E-01
RMM: 8 -0.163277959178E+04 0.16260E-02 -0.14140E-03 2441 0.243E-02 0.186E-01
RMM: 9 -0.163278382869E+04 -0.42369E-02 -0.15547E-03 2576 0.211E-02 0.335E-01
RMM: 10 -0.163278053293E+04 0.32958E-02 -0.14650E-03 2629 0.193E-02 0.228E-01
RMM: 11 -0.163277913066E+04 0.14023E-02 -0.60406E-04 2485 0.152E-02 0.892E-02
RMM: 12 -0.163277904101E+04 0.89653E-04 -0.19263E-04 2324 0.902E-03 0.521E-02
RMM: 13 -0.163277896163E+04 0.79376E-04 -0.57250E-05 1954 0.454E-03 0.230E-02
RMM: 14 -0.163277895094E+04 0.10693E-04 -0.19133E-05 1487 0.255E-03 0.152E-02
RMM: 15 -0.163277894810E+04 0.28395E-05 -0.74439E-06 1375 0.165E-03
3566 T= 1400. E= -.14736857E+04 F= -.16327789E+04 E0= -.16327830E+04 EK= 0.51946E+02 SP= 0.11E+03 SK= 0.46E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163261931871E+04 0.15963E+00 -0.13691E+00 2421 0.833E-01 0.550E-01
RMM: 2 -0.163268281086E+04 -0.63492E-01 -0.37400E-01 2904 0.318E-01 0.102E+00
RMM: 3 -0.163283562658E+04 -0.15282E+00 -0.54706E-02 2632 0.131E-01 0.270E+00
RMM: 4 -0.163273759070E+04 0.98036E-01 -0.29219E-02 2524 0.956E-02 0.115E+00
RMM: 5 -0.163276932706E+04 -0.31736E-01 -0.15442E-02 2531 0.673E-02 0.161E+00
RMM: 6 -0.163266646818E+04 0.10286E+00 -0.94288E-03 2503 0.532E-02 0.607E-01
RMM: 7 -0.163265976534E+04 0.67028E-02 -0.39163E-03 2482 0.393E-02 0.323E-01
RMM: 8 -0.163265867946E+04 0.10859E-02 -0.17379E-03 2473 0.256E-02 0.217E-01
RMM: 9 -0.163265866698E+04 0.12481E-04 -0.11187E-03 2481 0.212E-02 0.182E-01
RMM: 10 -0.163265848021E+04 0.18677E-03 -0.79017E-04 2506 0.174E-02 0.142E-01
RMM: 11 -0.163265855751E+04 -0.77302E-04 -0.44860E-04 2486 0.128E-02 0.100E-01
RMM: 12 -0.163265843592E+04 0.12160E-03 -0.24135E-04 2429 0.781E-03 0.108E-01
RMM: 13 -0.163265796946E+04 0.46646E-03 -0.88419E-05 2235 0.588E-03 0.388E-02
RMM: 14 -0.163265793940E+04 0.30055E-04 -0.28699E-05 1621 0.334E-03 0.195E-02
RMM: 15 -0.163265793630E+04 0.31012E-05 -0.10675E-05 1376 0.201E-03
3567 T= 1389. E= -.14736777E+04 F= -.16326579E+04 E0= -.16326606E+04 EK= 0.51543E+02 SP= 0.11E+03 SK= 0.25E-01
Information: wavefunction orthogonal band 1209 0.8912
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163285659762E+04 -0.19866E+00 -0.13557E+00 2420 0.830E-01 0.597E-01
RMM: 2 -0.163316685926E+04 -0.31026E+00 -0.38045E-01 2885 0.320E-01 0.321E+00
RMM: 3 -0.163293334198E+04 0.23352E+00 -0.62969E-02 2570 0.144E-01 0.139E+00
RMM: 4 -0.163314174344E+04 -0.20840E+00 -0.40918E-02 2520 0.112E-01 0.265E+00
RMM: 5 -0.163296906463E+04 0.17268E+00 -0.20489E-02 2492 0.796E-02 0.114E+00
RMM: 6 -0.163289931453E+04 0.69750E-01 -0.88145E-03 2513 0.552E-02 0.461E-01
RMM: 7 -0.163289747043E+04 0.18441E-02 -0.31781E-03 2445 0.356E-02 0.357E-01
RMM: 8 -0.163289903892E+04 -0.15685E-02 -0.25462E-03 2547 0.274E-02 0.314E-01
RMM: 9 -0.163289761858E+04 0.14203E-02 -0.19444E-03 2576 0.226E-02 0.294E-01
RMM: 10 -0.163289484552E+04 0.27731E-02 -0.11016E-03 2519 0.197E-02 0.136E-01
RMM: 11 -0.163289476824E+04 0.77288E-04 -0.50113E-04 2465 0.138E-02 0.110E-01
RMM: 12 -0.163289445665E+04 0.31159E-03 -0.18406E-04 2342 0.884E-03 0.529E-02
RMM: 13 -0.163289439403E+04 0.62614E-04 -0.59563E-05 2051 0.504E-03 0.256E-02
RMM: 14 -0.163289438999E+04 0.40421E-05 -0.23709E-05 1565 0.280E-03
3568 T= 1390. E= -.14736816E+04 F= -.16328944E+04 E0= -.16328972E+04 EK= 0.51581E+02 SP= 0.11E+03 SK= 0.93E-02
Information: wavefunction orthogonal band 1207 0.8892
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163342258323E+04 -0.52819E+00 -0.13996E+00 2421 0.849E-01 0.622E-01
RMM: 2 -0.163376864897E+04 -0.34607E+00 -0.37800E-01 2869 0.324E-01 0.334E+00
RMM: 3 -0.163350289824E+04 0.26575E+00 -0.65948E-02 2567 0.147E-01 0.146E+00
RMM: 4 -0.163361893727E+04 -0.11604E+00 -0.44201E-02 2582 0.110E-01 0.171E+00
RMM: 5 -0.163358449376E+04 0.34444E-01 -0.21052E-02 2501 0.774E-02 0.163E+00
RMM: 6 -0.163346824033E+04 0.11625E+00 -0.10888E-02 2505 0.577E-02 0.533E-01
RMM: 7 -0.163346335323E+04 0.48871E-02 -0.49962E-03 2512 0.411E-02 0.392E-01
RMM: 8 -0.163346829041E+04 -0.49372E-02 -0.36030E-03 2559 0.312E-02 0.485E-01
RMM: 9 -0.163346170572E+04 0.65847E-02 -0.25739E-03 2564 0.265E-02 0.302E-01
RMM: 10 -0.163346008526E+04 0.16205E-02 -0.12414E-03 2498 0.219E-02 0.175E-01
RMM: 11 -0.163345989852E+04 0.18675E-03 -0.71690E-04 2490 0.163E-02 0.140E-01
RMM: 12 -0.163345945309E+04 0.44542E-03 -0.28233E-04 2401 0.114E-02 0.544E-02
RMM: 13 -0.163345942223E+04 0.30864E-04 -0.78261E-05 2223 0.580E-03 0.402E-02
RMM: 14 -0.163345938850E+04 0.33732E-04 -0.34779E-05 1680 0.338E-03 0.243E-02
RMM: 15 -0.163345938248E+04 0.60204E-05 -0.13222E-05 1387 0.227E-03
3569 T= 1403. E= -.14736818E+04 F= -.16334594E+04 E0= -.16334636E+04 EK= 0.52044E+02 SP= 0.11E+03 SK= 0.15E-02
Information: wavefunction orthogonal band 1210 0.8697
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163431039328E+04 -0.85100E+00 -0.14461E+00 2421 0.868E-01 0.625E-01
RMM: 2 -0.163435287731E+04 -0.42484E-01 -0.35674E-01 2883 0.323E-01 0.561E-01
RMM: 3 -0.163502474734E+04 -0.67187E+00 -0.82952E-02 2590 0.153E-01 0.470E+00
RMM: 4 -0.163449728396E+04 0.52746E+00 -0.47982E-02 2465 0.125E-01 0.181E+00
RMM: 5 -0.163454099433E+04 -0.43710E-01 -0.26657E-02 2550 0.903E-02 0.241E+00
RMM: 6 -0.163435323142E+04 0.18776E+00 -0.14565E-02 2500 0.679E-02 0.661E-01
RMM: 7 -0.163434857387E+04 0.46576E-02 -0.70361E-03 2505 0.495E-02 0.344E-01
RMM: 8 -0.163434894893E+04 -0.37506E-03 -0.22795E-03 2452 0.294E-02 0.293E-01
RMM: 9 -0.163435374212E+04 -0.47932E-02 -0.21155E-03 2557 0.248E-02 0.361E-01
RMM: 10 -0.163434861860E+04 0.51235E-02 -0.20191E-03 2612 0.226E-02 0.214E-01
RMM: 11 -0.163434719206E+04 0.14265E-02 -0.97695E-04 2514 0.190E-02 0.131E-01
RMM: 12 -0.163434687742E+04 0.31464E-03 -0.39329E-04 2458 0.124E-02 0.901E-02
RMM: 13 -0.163434663773E+04 0.23968E-03 -0.11883E-04 2309 0.731E-03 0.345E-02
RMM: 14 -0.163434662674E+04 0.10991E-04 -0.35240E-05 1697 0.386E-03 0.254E-02
RMM: 15 -0.163434662253E+04 0.42069E-05 -0.15706E-05 1433 0.246E-03
3570 T= 1426. E= -.14736841E+04 F= -.16343466E+04 E0= -.16343525E+04 EK= 0.52910E+02 SP= 0.11E+03 SK= 0.63E-04
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163548948231E+04 -0.11429E+01 -0.14437E+00 2420 0.866E-01 0.621E-01
RMM: 2 -0.163561526573E+04 -0.12578E+00 -0.35568E-01 2885 0.324E-01 0.190E+00
RMM: 3 -0.163561363034E+04 0.16354E-02 -0.59526E-02 2640 0.136E-01 0.193E+00
RMM: 4 -0.163565605909E+04 -0.42429E-01 -0.27647E-02 2495 0.983E-02 0.196E+00
RMM: 5 -0.163557417456E+04 0.81885E-01 -0.13715E-02 2487 0.671E-02 0.110E+00
RMM: 6 -0.163553710662E+04 0.37068E-01 -0.76482E-03 2504 0.518E-02 0.495E-01
RMM: 7 -0.163552898527E+04 0.81214E-02 -0.31739E-03 2476 0.332E-02 0.362E-01
RMM: 8 -0.163552811606E+04 0.86922E-03 -0.20344E-03 2486 0.275E-02 0.274E-01
RMM: 9 -0.163553309935E+04 -0.49833E-02 -0.22904E-03 2628 0.248E-02 0.410E-01
RMM: 10 -0.163552718328E+04 0.59161E-02 -0.19739E-03 2635 0.234E-02 0.192E-01
RMM: 11 -0.163552631050E+04 0.87278E-03 -0.65507E-04 2468 0.160E-02 0.957E-02
RMM: 12 -0.163552606846E+04 0.24204E-03 -0.19582E-04 2353 0.896E-03 0.528E-02
RMM: 13 -0.163552596638E+04 0.10208E-03 -0.52577E-05 1934 0.458E-03 0.211E-02
RMM: 14 -0.163552596423E+04 0.21486E-05 -0.21274E-05 1513 0.268E-03
3571 T= 1459. E= -.14737030E+04 F= -.16355260E+04 E0= -.16355332E+04 EK= 0.54116E+02 SP= 0.11E+03 SK= 0.16E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163675368435E+04 -0.12277E+01 -0.14782E+00 2421 0.864E-01 0.616E-01
RMM: 2 -0.163693669419E+04 -0.18301E+00 -0.38564E-01 2896 0.330E-01 0.242E+00
RMM: 3 -0.163686586600E+04 0.70828E-01 -0.63692E-02 2596 0.143E-01 0.173E+00
RMM: 4 -0.163683932832E+04 0.26538E-01 -0.32039E-02 2548 0.102E-01 0.130E+00
RMM: 5 -0.163680259964E+04 0.36729E-01 -0.12748E-02 2451 0.692E-02 0.531E-01
RMM: 6 -0.163679476024E+04 0.78394E-02 -0.46606E-03 2525 0.397E-02 0.266E-01
RMM: 7 -0.163686030441E+04 -0.65544E-01 -0.58373E-03 2625 0.350E-02 0.125E+00
RMM: 8 -0.163679609245E+04 0.64212E-01 -0.42081E-03 2620 0.327E-02 0.319E-01
RMM: 9 -0.163679857064E+04 -0.24782E-02 -0.22914E-03 2548 0.278E-02 0.305E-01
RMM: 10 -0.163679632586E+04 0.22448E-02 -0.15328E-03 2569 0.197E-02 0.261E-01
RMM: 11 -0.163679391560E+04 0.24103E-02 -0.71847E-04 2504 0.155E-02 0.104E-01
RMM: 12 -0.163679351187E+04 0.40373E-03 -0.21858E-04 2347 0.942E-03 0.555E-02
RMM: 13 -0.163679343524E+04 0.76625E-04 -0.61208E-05 2037 0.500E-03 0.283E-02
RMM: 14 -0.163679342664E+04 0.86043E-05 -0.25920E-05 1590 0.299E-03
3572 T= 1494. E= -.14737317E+04 F= -.16367934E+04 E0= -.16368013E+04 EK= 0.55438E+02 SP= 0.11E+03 SK= 0.28E-02
Information: wavefunction orthogonal band 1202 0.8970
Information: wavefunction orthogonal band 1204 0.8330
Information: wavefunction orthogonal band 1205 0.8735
Information: wavefunction orthogonal band 1208 0.8972
Information: wavefunction orthogonal band 1210 0.8813
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163774222035E+04 -0.94879E+00 -0.13957E+00 2421 0.858E-01 0.610E-01
RMM: 2 -0.163787412603E+04 -0.13191E+00 -0.33919E-01 2883 0.320E-01 0.191E+00
RMM: 3 -0.163790036357E+04 -0.26238E-01 -0.59655E-02 2593 0.137E-01 0.230E+00
RMM: 4 -0.163795534651E+04 -0.54983E-01 -0.45739E-02 2496 0.119E-01 0.262E+00
RMM: 5 -0.163800710627E+04 -0.51760E-01 -0.31072E-02 2544 0.928E-02 0.200E+00
RMM: 6 -0.163778328035E+04 0.22383E+00 -0.12563E-02 2485 0.664E-02 0.533E-01
RMM: 7 -0.163777948297E+04 0.37974E-02 -0.42554E-03 2475 0.423E-02 0.332E-01
RMM: 8 -0.163778887050E+04 -0.93875E-02 -0.42762E-03 2578 0.318E-02 0.491E-01
RMM: 9 -0.163777805926E+04 0.10811E-01 -0.21825E-03 2527 0.251E-02 0.218E-01
RMM: 10 -0.163777779600E+04 0.26327E-03 -0.10853E-03 2497 0.201E-02 0.192E-01
RMM: 11 -0.163777757129E+04 0.22471E-03 -0.68343E-04 2502 0.157E-02 0.137E-01
RMM: 12 -0.163777696072E+04 0.61057E-03 -0.28527E-04 2439 0.107E-02 0.558E-02
RMM: 13 -0.163777690003E+04 0.60695E-04 -0.79331E-05 2208 0.573E-03 0.325E-02
RMM: 14 -0.163777687409E+04 0.25934E-04 -0.33575E-05 1640 0.330E-03 0.199E-02
RMM: 15 -0.163777687052E+04 0.35678E-05 -0.11987E-05 1382 0.219E-03
3573 T= 1522. E= -.14737627E+04 F= -.16377769E+04 E0= -.16377849E+04 EK= 0.56481E+02 SP= 0.11E+03 SK= 0.23E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163808140935E+04 -0.30454E+00 -0.14492E+00 2420 0.875E-01 0.631E-01
RMM: 2 -0.163812890869E+04 -0.47499E-01 -0.33648E-01 2873 0.326E-01 0.813E-01
RMM: 3 -0.163860740009E+04 -0.47849E+00 -0.72005E-02 2603 0.147E-01 0.437E+00
RMM: 4 -0.163815201783E+04 0.45538E+00 -0.30371E-02 2457 0.108E-01 0.105E+00
RMM: 5 -0.163816826956E+04 -0.16252E-01 -0.13089E-02 2562 0.661E-02 0.112E+00
RMM: 6 -0.163812179114E+04 0.46478E-01 -0.55349E-03 2505 0.409E-02 0.497E-01
RMM: 7 -0.163811949648E+04 0.22947E-02 -0.37582E-03 2522 0.357E-02 0.325E-01
RMM: 8 -0.163812011078E+04 -0.61430E-03 -0.22879E-03 2556 0.254E-02 0.315E-01
RMM: 9 -0.163812282850E+04 -0.27177E-02 -0.19684E-03 2596 0.222E-02 0.351E-01
RMM: 10 -0.163811752653E+04 0.53020E-02 -0.16396E-03 2613 0.221E-02 0.212E-01
RMM: 11 -0.163811673679E+04 0.78974E-03 -0.70810E-04 2485 0.169E-02 0.106E-01
RMM: 12 -0.163811656471E+04 0.17207E-03 -0.22716E-04 2407 0.986E-03 0.701E-02
RMM: 13 -0.163811641543E+04 0.14928E-03 -0.73254E-05 2198 0.544E-03 0.311E-02
RMM: 14 -0.163811640303E+04 0.12400E-04 -0.25438E-05 1596 0.311E-03 0.185E-02
RMM: 15 -0.163811640312E+04 -0.90469E-07 -0.12311E-05 1386 0.216E-03
3574 T= 1534. E= -.14737622E+04 F= -.16381164E+04 E0= -.16381244E+04 EK= 0.56891E+02 SP= 0.11E+03 SK= 0.11E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163778802040E+04 0.32838E+00 -0.14481E+00 2420 0.873E-01 0.623E-01
RMM: 2 -0.163789719444E+04 -0.10917E+00 -0.33612E-01 2856 0.330E-01 0.192E+00
RMM: 3 -0.163792570536E+04 -0.28511E-01 -0.58280E-02 2629 0.137E-01 0.201E+00
RMM: 4 -0.163799155689E+04 -0.65852E-01 -0.42927E-02 2594 0.106E-01 0.174E+00
RMM: 5 -0.163797959243E+04 0.11964E-01 -0.24232E-02 2526 0.822E-02 0.190E+00
RMM: 6 -0.163783317818E+04 0.14641E+00 -0.11684E-02 2509 0.597E-02 0.551E-01
RMM: 7 -0.163782371815E+04 0.94600E-02 -0.45177E-03 2477 0.428E-02 0.317E-01
RMM: 8 -0.163782448659E+04 -0.76843E-03 -0.25863E-03 2545 0.281E-02 0.298E-01
RMM: 9 -0.163782784340E+04 -0.33568E-02 -0.22533E-03 2598 0.243E-02 0.407E-01
RMM: 10 -0.163782284306E+04 0.50003E-02 -0.13546E-03 2545 0.215E-02 0.172E-01
RMM: 11 -0.163782283852E+04 0.45429E-05 -0.61342E-04 2476 0.157E-02 0.139E-01
RMM: 12 -0.163782242435E+04 0.41416E-03 -0.24270E-04 2376 0.103E-02 0.643E-02
RMM: 13 -0.163782232860E+04 0.95754E-04 -0.72142E-05 2189 0.570E-03 0.250E-02
RMM: 14 -0.163782233012E+04 -0.15242E-05 -0.25718E-05 1579 0.301E-03
3575 T= 1527. E= -.14737371E+04 F= -.16378223E+04 E0= -.16378302E+04 EK= 0.56662E+02 SP= 0.11E+03 SK= 0.25E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163722164487E+04 0.60068E+00 -0.14480E+00 2421 0.866E-01 0.574E-01
RMM: 2 -0.163737337789E+04 -0.15173E+00 -0.35747E-01 2881 0.330E-01 0.208E+00
RMM: 3 -0.163731014163E+04 0.63236E-01 -0.55045E-02 2618 0.134E-01 0.155E+00
RMM: 4 -0.163733806274E+04 -0.27921E-01 -0.32533E-02 2567 0.978E-02 0.126E+00
RMM: 5 -0.163735280271E+04 -0.14740E-01 -0.16385E-02 2492 0.703E-02 0.151E+00
RMM: 6 -0.163727051866E+04 0.82284E-01 -0.79695E-03 2514 0.483E-02 0.564E-01
RMM: 7 -0.163725996803E+04 0.10551E-01 -0.39457E-03 2489 0.382E-02 0.296E-01
RMM: 8 -0.163726303693E+04 -0.30689E-02 -0.29072E-03 2524 0.297E-02 0.354E-01
RMM: 9 -0.163726417401E+04 -0.11371E-02 -0.26180E-03 2622 0.255E-02 0.396E-01
RMM: 10 -0.163725830572E+04 0.58683E-02 -0.14376E-03 2551 0.220E-02 0.132E-01
RMM: 11 -0.163725825096E+04 0.54754E-04 -0.54796E-04 2470 0.146E-02 0.106E-01
RMM: 12 -0.163725800137E+04 0.24959E-03 -0.18722E-04 2322 0.903E-03 0.549E-02
RMM: 13 -0.163725794733E+04 0.54036E-04 -0.58219E-05 1980 0.483E-03 0.301E-02
RMM: 14 -0.163725793960E+04 0.77332E-05 -0.21587E-05 1545 0.277E-03
3576 T= 1514. E= -.14736991E+04 F= -.16372579E+04 E0= -.16372651E+04 EK= 0.56149E+02 SP= 0.11E+03 SK= 0.19E-04
Information: wavefunction orthogonal band 1209 0.8802
Information: wavefunction orthogonal band 1210 0.8676
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163687146312E+04 0.38648E+00 -0.13727E+00 2422 0.841E-01 0.565E-01
RMM: 2 -0.163707588573E+04 -0.20442E+00 -0.35808E-01 2899 0.320E-01 0.249E+00
RMM: 3 -0.163693674445E+04 0.13914E+00 -0.54565E-02 2621 0.133E-01 0.125E+00
RMM: 4 -0.163699731201E+04 -0.60568E-01 -0.29826E-02 2576 0.942E-02 0.120E+00
RMM: 5 -0.163703996430E+04 -0.42652E-01 -0.17079E-02 2503 0.684E-02 0.177E+00
RMM: 6 -0.163691524015E+04 0.12472E+00 -0.91579E-03 2508 0.533E-02 0.525E-01
RMM: 7 -0.163690838831E+04 0.68518E-02 -0.33916E-03 2463 0.378E-02 0.320E-01
RMM: 8 -0.163691133280E+04 -0.29445E-02 -0.27719E-03 2533 0.302E-02 0.407E-01
RMM: 9 -0.163691200774E+04 -0.67493E-03 -0.24496E-03 2591 0.264E-02 0.344E-01
RMM: 10 -0.163690828880E+04 0.37189E-02 -0.13974E-03 2550 0.210E-02 0.172E-01
RMM: 11 -0.163690773962E+04 0.54918E-03 -0.58047E-04 2471 0.148E-02 0.114E-01
RMM: 12 -0.163690737281E+04 0.36681E-03 -0.18415E-04 2322 0.894E-03 0.465E-02
RMM: 13 -0.163690733595E+04 0.36862E-04 -0.53762E-05 1967 0.462E-03 0.301E-02
RMM: 14 -0.163690730929E+04 0.26659E-04 -0.19509E-05 1484 0.270E-03 0.151E-02
RMM: 15 -0.163690730783E+04 0.14625E-05 -0.81615E-06 1374 0.176E-03
3577 T= 1504. E= -.14736878E+04 F= -.16369073E+04 E0= -.16369133E+04 EK= 0.55811E+02 SP= 0.11E+03 SK= 0.31E-06
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163695738078E+04 -0.50071E-01 -0.12582E+00 2420 0.797E-01 0.533E-01
RMM: 2 -0.163710995678E+04 -0.15258E+00 -0.35183E-01 2922 0.304E-01 0.197E+00
RMM: 3 -0.163702975881E+04 0.80198E-01 -0.48337E-02 2629 0.125E-01 0.137E+00
RMM: 4 -0.163719083896E+04 -0.16108E+00 -0.36880E-02 2571 0.976E-02 0.188E+00
RMM: 5 -0.163712594882E+04 0.64890E-01 -0.21432E-02 2522 0.761E-02 0.190E+00
RMM: 6 -0.163699358525E+04 0.13236E+00 -0.10901E-02 2512 0.597E-02 0.277E-01
RMM: 7 -0.163699808362E+04 -0.44984E-02 -0.41967E-03 2525 0.384E-02 0.394E-01
RMM: 8 -0.163699991617E+04 -0.18326E-02 -0.33876E-03 2561 0.298E-02 0.461E-01
RMM: 9 -0.163699373579E+04 0.61804E-02 -0.17506E-03 2509 0.247E-02 0.206E-01
RMM: 10 -0.163699327342E+04 0.46237E-03 -0.98482E-04 2515 0.182E-02 0.149E-01
RMM: 11 -0.163699278199E+04 0.49143E-03 -0.41411E-04 2446 0.131E-02 0.721E-02
RMM: 12 -0.163699270521E+04 0.76781E-04 -0.15214E-04 2362 0.760E-03 0.468E-02
RMM: 13 -0.163699263485E+04 0.70364E-04 -0.52784E-05 1931 0.437E-03 0.361E-02
RMM: 14 -0.163699260161E+04 0.33238E-04 -0.20169E-05 1518 0.278E-03 0.178E-02
RMM: 15 -0.163699260022E+04 0.13871E-05 -0.88033E-06 1373 0.187E-03
3578 T= 1506. E= -.14737031E+04 F= -.16369926E+04 E0= -.16369961E+04 EK= 0.55878E+02 SP= 0.11E+03 SK= 0.12E-04
Information: wavefunction orthogonal band 1210 0.8953
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163731808485E+04 -0.32548E+00 -0.11827E+00 2421 0.778E-01 0.564E-01
RMM: 2 -0.163745371610E+04 -0.13563E+00 -0.32660E-01 2914 0.293E-01 0.194E+00
RMM: 3 -0.163741078066E+04 0.42935E-01 -0.47318E-02 2620 0.123E-01 0.168E+00
RMM: 4 -0.163764346680E+04 -0.23269E+00 -0.36644E-02 2545 0.987E-02 0.255E+00
RMM: 5 -0.163742090752E+04 0.22256E+00 -0.19747E-02 2507 0.763E-02 0.110E+00
RMM: 6 -0.163735438599E+04 0.66522E-01 -0.89681E-03 2499 0.544E-02 0.389E-01
RMM: 7 -0.163735528292E+04 -0.89693E-03 -0.37025E-03 2504 0.356E-02 0.400E-01
RMM: 8 -0.163735710685E+04 -0.18239E-02 -0.32956E-03 2565 0.309E-02 0.485E-01
RMM: 9 -0.163735400555E+04 0.31013E-02 -0.27251E-03 2605 0.267E-02 0.267E-01
RMM: 10 -0.163735114327E+04 0.28623E-02 -0.12046E-03 2506 0.198E-02 0.155E-01
RMM: 11 -0.163735064478E+04 0.49850E-03 -0.46926E-04 2443 0.140E-02 0.927E-02
RMM: 12 -0.163735051916E+04 0.12562E-03 -0.16629E-04 2305 0.868E-03 0.562E-02
RMM: 13 -0.163735047182E+04 0.47337E-04 -0.53764E-05 1978 0.485E-03 0.327E-02
RMM: 14 -0.163735045660E+04 0.15213E-04 -0.19861E-05 1513 0.274E-03 0.197E-02
RMM: 15 -0.163735045300E+04 0.36078E-05 -0.84598E-06 1360 0.181E-03
3579 T= 1515. E= -.14737337E+04 F= -.16373505E+04 E0= -.16373503E+04 EK= 0.56197E+02 SP= 0.11E+03 SK= 0.87E-04
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163758225808E+04 -0.23180E+00 -0.12320E+00 2421 0.791E-01 0.607E-01
RMM: 2 -0.163761325198E+04 -0.30994E-01 -0.33170E-01 2930 0.296E-01 0.336E-01
RMM: 3 -0.163819418475E+04 -0.58093E+00 -0.72522E-02 2544 0.149E-01 0.425E+00
RMM: 4 -0.163767709361E+04 0.51709E+00 -0.29218E-02 2449 0.103E-01 0.160E+00
RMM: 5 -0.163766369749E+04 0.13396E-01 -0.13435E-02 2566 0.675E-02 0.114E+00
RMM: 6 -0.163762465115E+04 0.39046E-01 -0.68281E-03 2572 0.436E-02 0.495E-01
RMM: 7 -0.163762082023E+04 0.38309E-02 -0.41458E-03 2498 0.375E-02 0.382E-01
RMM: 8 -0.163762193177E+04 -0.11115E-02 -0.24098E-03 2526 0.270E-02 0.306E-01
RMM: 9 -0.163761899722E+04 0.29346E-02 -0.14113E-03 2530 0.194E-02 0.228E-01
RMM: 10 -0.163761767804E+04 0.13192E-02 -0.13774E-03 2614 0.199E-02 0.213E-01
RMM: 11 -0.163761643289E+04 0.12451E-02 -0.73818E-04 2518 0.166E-02 0.902E-02
RMM: 12 -0.163761628371E+04 0.14918E-03 -0.21606E-04 2340 0.987E-03 0.491E-02
RMM: 13 -0.163761624180E+04 0.41913E-04 -0.57592E-05 2024 0.498E-03 0.293E-02
RMM: 14 -0.163761622919E+04 0.12606E-04 -0.20582E-05 1523 0.272E-03 0.191E-02
RMM: 15 -0.163761622471E+04 0.44831E-05 -0.71255E-06 1343 0.167E-03
3580 T= 1521. E= -.14737573E+04 F= -.16376162E+04 E0= -.16376133E+04 EK= 0.56416E+02 SP= 0.11E+03 SK= 0.37E-03
Information: wavefunction orthogonal band 1208 0.8829
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163746958712E+04 0.14664E+00 -0.12890E+00 2420 0.798E-01 0.607E-01
RMM: 2 -0.163752744313E+04 -0.57856E-01 -0.35697E-01 2938 0.305E-01 0.917E-01
RMM: 3 -0.163778784134E+04 -0.26040E+00 -0.56312E-02 2615 0.131E-01 0.334E+00
RMM: 4 -0.163766073126E+04 0.12711E+00 -0.32082E-02 2489 0.103E-01 0.175E+00
RMM: 5 -0.163759799872E+04 0.62733E-01 -0.15809E-02 2491 0.715E-02 0.145E+00
RMM: 6 -0.163751158735E+04 0.86411E-01 -0.87393E-03 2506 0.521E-02 0.387E-01
RMM: 7 -0.163751209965E+04 -0.51229E-03 -0.47007E-03 2544 0.379E-02 0.390E-01
RMM: 8 -0.163751768799E+04 -0.55883E-02 -0.34260E-03 2556 0.297E-02 0.545E-01
RMM: 9 -0.163750752834E+04 0.10160E-01 -0.17789E-03 2505 0.243E-02 0.247E-01
RMM: 10 -0.163750756774E+04 -0.39400E-04 -0.14225E-03 2567 0.218E-02 0.201E-01
RMM: 11 -0.163750703846E+04 0.52928E-03 -0.75851E-04 2507 0.167E-02 0.111E-01
RMM: 12 -0.163750664347E+04 0.39499E-03 -0.25199E-04 2342 0.100E-02 0.592E-02
RMM: 13 -0.163750655521E+04 0.88259E-04 -0.66915E-05 2141 0.543E-03 0.273E-02
RMM: 14 -0.163750654464E+04 0.10570E-04 -0.24247E-05 1580 0.285E-03 0.189E-02
RMM: 15 -0.163750654227E+04 0.23665E-05 -0.84355E-06 1370 0.180E-03
3581 T= 1517. E= -.14737504E+04 F= -.16375065E+04 E0= -.16375031E+04 EK= 0.56272E+02 SP= 0.11E+03 SK= 0.87E-03
Information: wavefunction orthogonal band 1206 0.8938
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163699097173E+04 0.51557E+00 -0.12878E+00 2422 0.797E-01 0.572E-01
RMM: 2 -0.163704315871E+04 -0.52187E-01 -0.35633E-01 2924 0.306E-01 0.101E+00
RMM: 3 -0.163725584870E+04 -0.21269E+00 -0.53468E-02 2600 0.131E-01 0.299E+00
RMM: 4 -0.163724980213E+04 0.60466E-02 -0.39637E-02 2585 0.101E-01 0.205E+00
RMM: 5 -0.163714218046E+04 0.10762E+00 -0.20848E-02 2519 0.787E-02 0.158E+00
RMM: 6 -0.163703074115E+04 0.11144E+00 -0.10539E-02 2519 0.572E-02 0.347E-01
RMM: 7 -0.163703235564E+04 -0.16145E-02 -0.42127E-03 2489 0.389E-02 0.487E-01
RMM: 8 -0.163703340591E+04 -0.10503E-02 -0.28646E-03 2527 0.294E-02 0.419E-01
RMM: 9 -0.163702892637E+04 0.44795E-02 -0.17633E-03 2532 0.234E-02 0.237E-01
RMM: 10 -0.163702801707E+04 0.90930E-03 -0.10242E-03 2491 0.201E-02 0.136E-01
RMM: 11 -0.163702800654E+04 0.10534E-04 -0.52261E-04 2467 0.145E-02 0.103E-01
RMM: 12 -0.163702768908E+04 0.31746E-03 -0.18375E-04 2344 0.857E-03 0.544E-02
RMM: 13 -0.163702758284E+04 0.10624E-03 -0.55995E-05 1962 0.476E-03 0.255E-02
RMM: 14 -0.163702757428E+04 0.85595E-05 -0.17890E-05 1448 0.265E-03
3582 T= 1503. E= -.14737233E+04 F= -.16370276E+04 E0= -.16370263E+04 EK= 0.55763E+02 SP= 0.11E+03 SK= 0.12E-02
Information: wavefunction orthogonal band 1209 0.8790
Information: wavefunction orthogonal band 1210 0.8981
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163643488297E+04 0.59270E+00 -0.12262E+00 2420 0.787E-01 0.555E-01
RMM: 2 -0.163648930257E+04 -0.54420E-01 -0.32659E-01 2921 0.299E-01 0.110E+00
RMM: 3 -0.163664168777E+04 -0.15239E+00 -0.48489E-02 2600 0.125E-01 0.259E+00
RMM: 4 -0.163667871935E+04 -0.37032E-01 -0.36572E-02 2590 0.959E-02 0.174E+00
RMM: 5 -0.163658436046E+04 0.94359E-01 -0.19335E-02 2512 0.742E-02 0.185E+00
RMM: 6 -0.163647112864E+04 0.11323E+00 -0.11650E-02 2525 0.596E-02 0.399E-01
RMM: 7 -0.163646961167E+04 0.15170E-02 -0.43288E-03 2489 0.409E-02 0.366E-01
RMM: 8 -0.163646889499E+04 0.71668E-03 -0.17764E-03 2430 0.274E-02 0.218E-01
RMM: 9 -0.163647415343E+04 -0.52584E-02 -0.24111E-03 2631 0.247E-02 0.404E-01
RMM: 10 -0.163646855247E+04 0.56010E-02 -0.14150E-03 2568 0.206E-02 0.152E-01
RMM: 11 -0.163646808990E+04 0.46257E-03 -0.45897E-04 2440 0.140E-02 0.673E-02
RMM: 12 -0.163646808943E+04 0.46931E-06 -0.19874E-04 2394 0.803E-03 0.561E-02
RMM: 13 -0.163646791981E+04 0.16961E-03 -0.57928E-05 2026 0.467E-03 0.297E-02
RMM: 14 -0.163646789963E+04 0.20189E-04 -0.18438E-05 1489 0.270E-03 0.136E-02
RMM: 15 -0.163646790039E+04 -0.76566E-06 -0.70460E-06 1370 0.166E-03
3583 T= 1487. E= -.14736975E+04 F= -.16364679E+04 E0= -.16364711E+04 EK= 0.55170E+02 SP= 0.11E+03 SK= 0.10E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163614960201E+04 0.31830E+00 -0.12340E+00 2420 0.783E-01 0.527E-01
RMM: 2 -0.163618218294E+04 -0.32581E-01 -0.34388E-01 2935 0.300E-01 0.359E-01
RMM: 3 -0.163666051484E+04 -0.47833E+00 -0.63431E-02 2552 0.139E-01 0.354E+00
RMM: 4 -0.163621949660E+04 0.44102E+00 -0.24953E-02 2443 0.943E-02 0.103E+00
RMM: 5 -0.163623612875E+04 -0.16632E-01 -0.12444E-02 2599 0.602E-02 0.137E+00
RMM: 6 -0.163619767678E+04 0.38452E-01 -0.80649E-03 2508 0.493E-02 0.513E-01
RMM: 7 -0.163618741812E+04 0.10259E-01 -0.31969E-03 2469 0.333E-02 0.346E-01
RMM: 8 -0.163618686618E+04 0.55193E-03 -0.16444E-03 2472 0.251E-02 0.261E-01
RMM: 9 -0.163618910240E+04 -0.22362E-02 -0.16948E-03 2598 0.210E-02 0.362E-01
RMM: 10 -0.163618530167E+04 0.38007E-02 -0.13628E-03 2597 0.208E-02 0.158E-01
RMM: 11 -0.163618485353E+04 0.44814E-03 -0.63165E-04 2500 0.152E-02 0.914E-02
RMM: 12 -0.163618470504E+04 0.14848E-03 -0.19822E-04 2329 0.904E-03 0.654E-02
RMM: 13 -0.163618457463E+04 0.13041E-03 -0.63195E-05 2096 0.514E-03 0.252E-02
RMM: 14 -0.163618455744E+04 0.17191E-04 -0.17640E-05 1442 0.260E-03 0.163E-02
RMM: 15 -0.163618455280E+04 0.46449E-05 -0.71613E-06 1356 0.159E-03
3584 T= 1479. E= -.14736789E+04 F= -.16361846E+04 E0= -.16361936E+04 EK= 0.54858E+02 SP= 0.11E+03 SK= 0.53E-03
Information: wavefunction orthogonal band 1208 0.8994
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163640401232E+04 -0.21945E+00 -0.12163E+00 2420 0.779E-01 0.550E-01
RMM: 2 -0.163643701909E+04 -0.33007E-01 -0.33923E-01 2946 0.297E-01 0.353E-01
RMM: 3 -0.163691946755E+04 -0.48245E+00 -0.68046E-02 2615 0.137E-01 0.339E+00
RMM: 4 -0.163650677544E+04 0.41269E+00 -0.27690E-02 2466 0.966E-02 0.166E+00
RMM: 5 -0.163652197090E+04 -0.15195E-01 -0.17635E-02 2530 0.728E-02 0.150E+00
RMM: 6 -0.163644946444E+04 0.72506E-01 -0.80973E-03 2522 0.483E-02 0.536E-01
RMM: 7 -0.163644183579E+04 0.76287E-02 -0.36638E-03 2466 0.379E-02 0.356E-01
RMM: 8 -0.163644414504E+04 -0.23092E-02 -0.23764E-03 2515 0.274E-02 0.396E-01
RMM: 9 -0.163644079882E+04 0.33462E-02 -0.16347E-03 2531 0.217E-02 0.241E-01
RMM: 10 -0.163643882620E+04 0.19726E-02 -0.89484E-04 2476 0.190E-02 0.128E-01
RMM: 11 -0.163643869676E+04 0.12944E-03 -0.41703E-04 2431 0.136E-02 0.806E-02
RMM: 12 -0.163643861097E+04 0.85791E-04 -0.14370E-04 2304 0.806E-03 0.484E-02
RMM: 13 -0.163643856529E+04 0.45674E-04 -0.47242E-05 1791 0.412E-03 0.249E-02
RMM: 14 -0.163643855534E+04 0.99569E-05 -0.14795E-05 1407 0.243E-03
3585 T= 1485. E= -.14736864E+04 F= -.16364386E+04 E0= -.16364539E+04 EK= 0.55076E+02 SP= 0.11E+03 SK= 0.16E-03
Information: wavefunction orthogonal band 1206 0.8949
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163717469270E+04 -0.73613E+00 -0.12225E+00 2423 0.782E-01 0.548E-01
RMM: 2 -0.163722744519E+04 -0.52752E-01 -0.33815E-01 2941 0.296E-01 0.912E-01
RMM: 3 -0.163738196530E+04 -0.15452E+00 -0.49180E-02 2595 0.125E-01 0.249E+00
RMM: 4 -0.163748213792E+04 -0.10017E+00 -0.30517E-02 2535 0.937E-02 0.223E+00
RMM: 5 -0.163722787609E+04 0.25426E+00 -0.14232E-02 2488 0.687E-02 0.991E-01
RMM: 6 -0.163721654892E+04 0.11327E-01 -0.77720E-03 2517 0.507E-02 0.432E-01
RMM: 7 -0.163721295297E+04 0.35959E-02 -0.37482E-03 2487 0.351E-02 0.344E-01
RMM: 8 -0.163721106820E+04 0.18848E-02 -0.17126E-03 2458 0.254E-02 0.216E-01
RMM: 9 -0.163721455372E+04 -0.34855E-02 -0.18566E-03 2613 0.217E-02 0.298E-01
RMM: 10 -0.163721090495E+04 0.36488E-02 -0.14697E-03 2620 0.190E-02 0.180E-01
RMM: 11 -0.163720985306E+04 0.10519E-02 -0.69087E-04 2510 0.148E-02 0.979E-02
RMM: 12 -0.163720942197E+04 0.43109E-03 -0.18598E-04 2322 0.875E-03 0.465E-02
RMM: 13 -0.163720936867E+04 0.53309E-04 -0.46917E-05 1808 0.449E-03 0.231E-02
RMM: 14 -0.163720936225E+04 0.64119E-05 -0.15443E-05 1449 0.246E-03
3586 T= 1504. E= -.14737123E+04 F= -.16372094E+04 E0= -.16372310E+04 EK= 0.55807E+02 SP= 0.11E+03 SK= 0.95E-04
Information: wavefunction orthogonal band 1206 0.8916
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163817731625E+04 -0.96795E+00 -0.13056E+00 2421 0.803E-01 0.566E-01
RMM: 2 -0.163826852798E+04 -0.91212E-01 -0.36940E-01 2918 0.309E-01 0.132E+00
RMM: 3 -0.163830615715E+04 -0.37629E-01 -0.50755E-02 2615 0.127E-01 0.187E+00
RMM: 4 -0.163856276135E+04 -0.25660E+00 -0.37068E-02 2586 0.970E-02 0.252E+00
RMM: 5 -0.163825182245E+04 0.31094E+00 -0.20121E-02 2500 0.775E-02 0.112E+00
RMM: 6 -0.163821804847E+04 0.33774E-01 -0.91380E-03 2499 0.548E-02 0.411E-01
RMM: 7 -0.163821798342E+04 0.65050E-04 -0.46063E-03 2549 0.371E-02 0.323E-01
RMM: 8 -0.163821926882E+04 -0.12854E-02 -0.25828E-03 2510 0.281E-02 0.274E-01
RMM: 9 -0.163821945899E+04 -0.19017E-03 -0.21346E-03 2577 0.232E-02 0.292E-01
RMM: 10 -0.163821536011E+04 0.40989E-02 -0.12171E-03 2518 0.204E-02 0.150E-01
RMM: 11 -0.163821502809E+04 0.33202E-03 -0.47871E-04 2445 0.144E-02 0.938E-02
RMM: 12 -0.163821487804E+04 0.15004E-03 -0.16833E-04 2297 0.860E-03 0.488E-02
RMM: 13 -0.163821483476E+04 0.43285E-04 -0.47129E-05 1823 0.450E-03 0.210E-02
RMM: 14 -0.163821482908E+04 0.56763E-05 -0.17136E-05 1457 0.252E-03
3587 T= 1530. E= -.14737441E+04 F= -.16382148E+04 E0= -.16382420E+04 EK= 0.56762E+02 SP= 0.11E+03 SK= 0.37E-03
Information: wavefunction orthogonal band 1201 0.8949
Information: wavefunction orthogonal band 1208 0.8916
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163909297569E+04 -0.87814E+00 -0.13652E+00 2420 0.825E-01 0.608E-01
RMM: 2 -0.163916662275E+04 -0.73647E-01 -0.38330E-01 2923 0.317E-01 0.103E+00
RMM: 3 -0.163934219012E+04 -0.17557E+00 -0.56577E-02 2596 0.133E-01 0.278E+00
RMM: 4 -0.163923783306E+04 0.10436E+00 -0.40083E-02 2507 0.109E-01 0.144E+00
RMM: 5 -0.163919481623E+04 0.43017E-01 -0.18273E-02 2472 0.795E-02 0.125E+00
RMM: 6 -0.163914537345E+04 0.49443E-01 -0.71964E-03 2516 0.460E-02 0.577E-01
RMM: 7 -0.163913376646E+04 0.11607E-01 -0.39417E-03 2492 0.373E-02 0.293E-01
RMM: 8 -0.163914123877E+04 -0.74723E-02 -0.35489E-03 2576 0.305E-02 0.487E-01
RMM: 9 -0.163913281160E+04 0.84272E-02 -0.21301E-03 2547 0.254E-02 0.232E-01
RMM: 10 -0.163913195422E+04 0.85738E-03 -0.11026E-03 2491 0.210E-02 0.147E-01
RMM: 11 -0.163913182910E+04 0.12512E-03 -0.50789E-04 2448 0.149E-02 0.884E-02
RMM: 12 -0.163913167748E+04 0.15163E-03 -0.21202E-04 2355 0.901E-03 0.527E-02
RMM: 13 -0.163913157400E+04 0.10348E-03 -0.62281E-05 2084 0.509E-03 0.267E-02
RMM: 14 -0.163913155680E+04 0.17201E-04 -0.21812E-05 1548 0.267E-03 0.168E-02
RMM: 15 -0.163913155322E+04 0.35829E-05 -0.82626E-06 1373 0.176E-03
3588 T= 1553. E= -.14737560E+04 F= -.16391316E+04 E0= -.16391631E+04 EK= 0.57620E+02 SP= 0.11E+03 SK= 0.18E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163978231197E+04 -0.65076E+00 -0.15001E+00 2421 0.861E-01 0.625E-01
RMM: 2 -0.163988253150E+04 -0.10022E+00 -0.42455E-01 2921 0.331E-01 0.140E+00
RMM: 3 -0.163995369806E+04 -0.71167E-01 -0.60151E-02 2610 0.138E-01 0.221E+00
RMM: 4 -0.163994993105E+04 0.37670E-02 -0.27306E-02 2539 0.925E-02 0.134E+00
RMM: 5 -0.163987295014E+04 0.76981E-01 -0.12235E-02 2475 0.621E-02 0.111E+00
RMM: 6 -0.163982893201E+04 0.44018E-01 -0.74993E-03 2517 0.477E-02 0.361E-01
RMM: 7 -0.163982858122E+04 0.35080E-03 -0.38758E-03 2498 0.366E-02 0.340E-01
RMM: 8 -0.163982656281E+04 0.20184E-02 -0.18961E-03 2466 0.270E-02 0.194E-01
RMM: 9 -0.163982787561E+04 -0.13128E-02 -0.15252E-03 2532 0.224E-02 0.230E-01
RMM: 10 -0.163982827135E+04 -0.39575E-03 -0.12508E-03 2581 0.176E-02 0.249E-01
RMM: 11 -0.163982581955E+04 0.24518E-02 -0.60029E-04 2499 0.143E-02 0.924E-02
RMM: 12 -0.163982558351E+04 0.23604E-03 -0.17860E-04 2313 0.853E-03 0.444E-02
RMM: 13 -0.163982553230E+04 0.51211E-04 -0.48399E-05 1811 0.450E-03 0.200E-02
RMM: 14 -0.163982552986E+04 0.24360E-05 -0.19259E-05 1510 0.250E-03
3589 T= 1569. E= -.14737612E+04 F= -.16398255E+04 E0= -.16398608E+04 EK= 0.58211E+02 SP= 0.11E+03 SK= 0.58E-02
Information: wavefunction orthogonal band 1210 0.8719
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164023339713E+04 -0.40786E+00 -0.15027E+00 2420 0.868E-01 0.619E-01
RMM: 2 -0.164029182304E+04 -0.58426E-01 -0.42028E-01 2920 0.331E-01 0.857E-01
RMM: 3 -0.164062917026E+04 -0.33735E+00 -0.68356E-02 2579 0.146E-01 0.353E+00
RMM: 4 -0.164033133520E+04 0.29784E+00 -0.30111E-02 2481 0.103E-01 0.102E+00
RMM: 5 -0.164035601159E+04 -0.24676E-01 -0.14010E-02 2538 0.665E-02 0.135E+00
RMM: 6 -0.164028133654E+04 0.74675E-01 -0.71115E-03 2485 0.467E-02 0.519E-01
RMM: 7 -0.164027877239E+04 0.25642E-02 -0.33724E-03 2480 0.363E-02 0.333E-01
RMM: 8 -0.164028544600E+04 -0.66736E-02 -0.29155E-03 2564 0.282E-02 0.384E-01
RMM: 9 -0.164027868722E+04 0.67588E-02 -0.18318E-03 2552 0.223E-02 0.229E-01
RMM: 10 -0.164027771732E+04 0.96990E-03 -0.12251E-03 2534 0.210E-02 0.165E-01
RMM: 11 -0.164027730634E+04 0.41098E-03 -0.59739E-04 2477 0.158E-02 0.857E-02
RMM: 12 -0.164027716959E+04 0.13675E-03 -0.19530E-04 2334 0.909E-03 0.570E-02
RMM: 13 -0.164027708622E+04 0.83365E-04 -0.60947E-05 2051 0.490E-03 0.327E-02
RMM: 14 -0.164027706605E+04 0.20177E-04 -0.21429E-05 1519 0.285E-03 0.173E-02
RMM: 15 -0.164027706443E+04 0.16165E-05 -0.86480E-06 1376 0.183E-03
3590 T= 1576. E= -.14737742E+04 F= -.16402771E+04 E0= -.16403153E+04 EK= 0.58484E+02 SP= 0.11E+03 SK= 0.14E-01
Information: wavefunction orthogonal band 1208 0.8891
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164032899701E+04 -0.51931E-01 -0.14621E+00 2422 0.862E-01 0.619E-01
RMM: 2 -0.164037459876E+04 -0.45602E-01 -0.39967E-01 2922 0.327E-01 0.532E-01
RMM: 3 -0.164096305545E+04 -0.58846E+00 -0.83470E-02 2554 0.157E-01 0.371E+00
RMM: 4 -0.164050466378E+04 0.45839E+00 -0.37598E-02 2452 0.115E-01 0.230E+00
RMM: 5 -0.164039791602E+04 0.10675E+00 -0.15670E-02 2548 0.732E-02 0.865E-01
RMM: 6 -0.164038336949E+04 0.14547E-01 -0.90693E-03 2545 0.517E-02 0.462E-01
RMM: 7 -0.164037352587E+04 0.98436E-02 -0.33554E-03 2472 0.332E-02 0.348E-01
RMM: 8 -0.164037541512E+04 -0.18893E-02 -0.21537E-03 2506 0.261E-02 0.369E-01
RMM: 9 -0.164037228143E+04 0.31337E-02 -0.12858E-03 2500 0.197E-02 0.234E-01
RMM: 10 -0.164037182316E+04 0.45827E-03 -0.13714E-03 2597 0.217E-02 0.201E-01
RMM: 11 -0.164037119288E+04 0.63028E-03 -0.84579E-04 2539 0.177E-02 0.108E-01
RMM: 12 -0.164037087415E+04 0.31873E-03 -0.24331E-04 2359 0.102E-02 0.512E-02
RMM: 13 -0.164037082910E+04 0.45051E-04 -0.62057E-05 2074 0.515E-03 0.297E-02
RMM: 14 -0.164037081493E+04 0.14170E-04 -0.28594E-05 1622 0.288E-03 0.212E-02
RMM: 15 -0.164037080774E+04 0.71849E-05 -0.10241E-05 1380 0.201E-03
3591 T= 1572. E= -.14737939E+04 F= -.16403708E+04 E0= -.16404082E+04 EK= 0.58319E+02 SP= 0.11E+03 SK= 0.25E-01
Information: wavefunction orthogonal band 1204 0.8957
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163985867954E+04 0.51214E+00 -0.14682E+00 2422 0.870E-01 0.651E-01
RMM: 2 -0.163989551531E+04 -0.36836E-01 -0.38207E-01 2917 0.328E-01 0.388E-01
RMM: 3 -0.164055823790E+04 -0.66272E+00 -0.86748E-02 2565 0.162E-01 0.494E+00
RMM: 4 -0.163996217904E+04 0.59606E+00 -0.36975E-02 2458 0.115E-01 0.149E+00
RMM: 5 -0.163990603025E+04 0.56149E-01 -0.15534E-02 2510 0.774E-02 0.453E-01
RMM: 6 -0.163995819373E+04 -0.52163E-01 -0.91707E-03 2583 0.466E-02 0.121E+00
RMM: 7 -0.163990146623E+04 0.56727E-01 -0.49483E-03 2508 0.387E-02 0.395E-01
RMM: 8 -0.163990658339E+04 -0.51172E-02 -0.35224E-03 2567 0.311E-02 0.386E-01
RMM: 9 -0.163989978980E+04 0.67936E-02 -0.16617E-03 2500 0.224E-02 0.212E-01
RMM: 10 -0.163989900473E+04 0.78507E-03 -0.10594E-03 2505 0.201E-02 0.171E-01
RMM: 11 -0.163989899610E+04 0.86318E-05 -0.69330E-04 2504 0.166E-02 0.120E-01
RMM: 12 -0.163989864325E+04 0.35284E-03 -0.27133E-04 2391 0.106E-02 0.618E-02
RMM: 13 -0.163989855904E+04 0.84217E-04 -0.73335E-05 2194 0.566E-03 0.294E-02
RMM: 14 -0.163989854806E+04 0.10973E-04 -0.29026E-05 1608 0.304E-03 0.221E-02
RMM: 15 -0.163989854333E+04 0.47306E-05 -0.11115E-05 1378 0.202E-03
3592 T= 1551. E= -.14737918E+04 F= -.16398985E+04 E0= -.16399283E+04 EK= 0.57544E+02 SP= 0.11E+03 SK= 0.37E-01
Information: wavefunction orthogonal band 1205 0.8939
Information: wavefunction orthogonal band 1207 0.8882
Information: wavefunction orthogonal band 1210 0.8241
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163882095896E+04 0.10776E+01 -0.15098E+00 2420 0.895E-01 0.671E-01
RMM: 2 -0.163886113208E+04 -0.40173E-01 -0.36195E-01 2878 0.334E-01 0.500E-01
RMM: 3 -0.163985905896E+04 -0.99793E+00 -0.96996E-02 2577 0.166E-01 0.570E+00
RMM: 4 -0.163893235758E+04 0.92670E+00 -0.47554E-02 2455 0.131E-01 0.134E+00
RMM: 5 -0.163890851607E+04 0.23842E-01 -0.20681E-02 2497 0.877E-02 0.117E+00
RMM: 6 -0.163888664165E+04 0.21874E-01 -0.10679E-02 2610 0.502E-02 0.740E-01
RMM: 7 -0.163886365634E+04 0.22985E-01 -0.54345E-03 2488 0.431E-02 0.447E-01
RMM: 8 -0.163886459747E+04 -0.94113E-03 -0.28574E-03 2489 0.313E-02 0.395E-01
RMM: 9 -0.163886060224E+04 0.39952E-02 -0.18235E-03 2515 0.230E-02 0.251E-01
RMM: 10 -0.163885949945E+04 0.11028E-02 -0.12599E-03 2518 0.215E-02 0.185E-01
RMM: 11 -0.163885910944E+04 0.39001E-03 -0.71887E-04 2501 0.169E-02 0.125E-01
RMM: 12 -0.163885881491E+04 0.29453E-03 -0.25820E-04 2366 0.106E-02 0.641E-02
RMM: 13 -0.163885874623E+04 0.68677E-04 -0.80894E-05 2217 0.590E-03 0.381E-02
RMM: 14 -0.163885872303E+04 0.23200E-04 -0.34855E-05 1670 0.325E-03 0.248E-02
RMM: 15 -0.163885871264E+04 0.10391E-04 -0.11439E-05 1379 0.211E-03 0.133E-02
RMM: 16 -0.163885871107E+04 0.15671E-05 -0.55203E-06 1359 0.145E-03
3593 T= 1514. E= -.14737637E+04 F= -.16388587E+04 E0= -.16388775E+04 EK= 0.56184E+02 SP= 0.11E+03 SK= 0.44E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163753958226E+04 0.13191E+01 -0.15466E+00 2420 0.904E-01 0.640E-01
RMM: 2 -0.163759142131E+04 -0.51839E-01 -0.37605E-01 2884 0.337E-01 0.729E-01
RMM: 3 -0.163799820461E+04 -0.40678E+00 -0.72756E-02 2590 0.149E-01 0.352E+00
RMM: 4 -0.163792108725E+04 0.77117E-01 -0.43539E-02 2481 0.115E-01 0.276E+00
RMM: 5 -0.163762350170E+04 0.29759E+00 -0.18944E-02 2494 0.818E-02 0.138E+00
RMM: 6 -0.163758392898E+04 0.39573E-01 -0.10792E-02 2509 0.598E-02 0.413E-01
RMM: 7 -0.163758289299E+04 0.10360E-02 -0.49080E-03 2517 0.403E-02 0.401E-01
RMM: 8 -0.163758007592E+04 0.28171E-02 -0.19462E-03 2426 0.281E-02 0.230E-01
RMM: 9 -0.163758538796E+04 -0.53120E-02 -0.24350E-03 2629 0.249E-02 0.359E-01
RMM: 10 -0.163758059523E+04 0.47927E-02 -0.21009E-03 2643 0.229E-02 0.208E-01
RMM: 11 -0.163757908562E+04 0.15096E-02 -0.74411E-04 2478 0.173E-02 0.969E-02
RMM: 12 -0.163757900266E+04 0.82958E-04 -0.23613E-04 2322 0.100E-02 0.677E-02
RMM: 13 -0.163757890404E+04 0.98617E-04 -0.69182E-05 2114 0.535E-03 0.256E-02
RMM: 14 -0.163757889660E+04 0.74373E-05 -0.24091E-05 1568 0.288E-03
3594 T= 1471. E= -.14737277E+04 F= -.16375789E+04 E0= -.16375899E+04 EK= 0.54588E+02 SP= 0.11E+03 SK= 0.42E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163650195266E+04 0.10770E+01 -0.14800E+00 2420 0.875E-01 0.567E-01
RMM: 2 -0.163660204258E+04 -0.10009E+00 -0.38161E-01 2881 0.332E-01 0.125E+00
RMM: 3 -0.163663011857E+04 -0.28076E-01 -0.58501E-02 2628 0.136E-01 0.162E+00
RMM: 4 -0.163711275752E+04 -0.48264E+00 -0.46357E-02 2566 0.108E-01 0.396E+00
RMM: 5 -0.163656988325E+04 0.54287E+00 -0.23154E-02 2487 0.877E-02 0.117E+00
RMM: 6 -0.163654611833E+04 0.23765E-01 -0.11545E-02 2507 0.632E-02 0.373E-01
RMM: 7 -0.163654709797E+04 -0.97964E-03 -0.47867E-03 2488 0.395E-02 0.413E-01
RMM: 8 -0.163654639483E+04 0.70314E-03 -0.28148E-03 2503 0.302E-02 0.306E-01
RMM: 9 -0.163654553297E+04 0.86187E-03 -0.22684E-03 2580 0.239E-02 0.260E-01
RMM: 10 -0.163654265956E+04 0.28734E-02 -0.13302E-03 2549 0.197E-02 0.139E-01
RMM: 11 -0.163654199900E+04 0.66056E-03 -0.48504E-04 2448 0.141E-02 0.791E-02
RMM: 12 -0.163654188245E+04 0.11655E-03 -0.14900E-04 2305 0.806E-03 0.423E-02
RMM: 13 -0.163654184539E+04 0.37057E-04 -0.51678E-05 1888 0.439E-03 0.251E-02
RMM: 14 -0.163654183054E+04 0.14848E-04 -0.19520E-05 1490 0.268E-03 0.151E-02
RMM: 15 -0.163654182893E+04 0.16142E-05 -0.80238E-06 1375 0.176E-03
3595 T= 1436. E= -.14737019E+04 F= -.16365418E+04 E0= -.16365505E+04 EK= 0.53260E+02 SP= 0.11E+03 SK= 0.32E-01
Information: wavefunction orthogonal band 1208 0.8807
Information: wavefunction orthogonal band 1210 0.8677
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163603439184E+04 0.50744E+00 -0.13672E+00 2421 0.831E-01 0.542E-01
RMM: 2 -0.163607567571E+04 -0.41284E-01 -0.36926E-01 2916 0.317E-01 0.443E-01
RMM: 3 -0.163647089601E+04 -0.39522E+00 -0.67176E-02 2618 0.138E-01 0.294E+00
RMM: 4 -0.163618099588E+04 0.28990E+00 -0.36080E-02 2473 0.106E-01 0.176E+00
RMM: 5 -0.163623680438E+04 -0.55809E-01 -0.20251E-02 2556 0.775E-02 0.234E+00
RMM: 6 -0.163607822557E+04 0.15858E+00 -0.11414E-02 2500 0.602E-02 0.536E-01
RMM: 7 -0.163607667136E+04 0.15542E-02 -0.56619E-03 2528 0.441E-02 0.324E-01
RMM: 8 -0.163608450244E+04 -0.78311E-02 -0.39312E-03 2564 0.314E-02 0.449E-01
RMM: 9 -0.163607350417E+04 0.10998E-01 -0.20455E-03 2515 0.248E-02 0.197E-01
RMM: 10 -0.163607336248E+04 0.14169E-03 -0.10849E-03 2499 0.199E-02 0.192E-01
RMM: 11 -0.163607288246E+04 0.48002E-03 -0.57649E-04 2464 0.158E-02 0.102E-01
RMM: 12 -0.163607274099E+04 0.14147E-03 -0.24151E-04 2331 0.103E-02 0.643E-02
RMM: 13 -0.163607266616E+04 0.74835E-04 -0.67430E-05 2139 0.563E-03 0.318E-02
RMM: 14 -0.163607265287E+04 0.13284E-04 -0.24737E-05 1582 0.294E-03 0.174E-02
RMM: 15 -0.163607264992E+04 0.29563E-05 -0.86302E-06 1373 0.184E-03
3596 T= 1416. E= -.14736954E+04 F= -.16360726E+04 E0= -.16360821E+04 EK= 0.52542E+02 SP= 0.11E+03 SK= 0.19E-01
Information: wavefunction orthogonal band 1208 0.8780
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163618367933E+04 -0.11103E+00 -0.13186E+00 2421 0.815E-01 0.566E-01
RMM: 2 -0.163625204867E+04 -0.68369E-01 -0.37755E-01 2922 0.310E-01 0.116E+00
RMM: 3 -0.163637148901E+04 -0.11944E+00 -0.52703E-02 2619 0.130E-01 0.233E+00
RMM: 4 -0.163633625883E+04 0.35230E-01 -0.37568E-02 2601 0.976E-02 0.136E+00
RMM: 5 -0.163632814686E+04 0.81120E-02 -0.15689E-02 2513 0.682E-02 0.161E+00
RMM: 6 -0.163622522233E+04 0.10292E+00 -0.69455E-03 2490 0.471E-02 0.384E-01
RMM: 7 -0.163622448008E+04 0.74225E-03 -0.55616E-03 2578 0.392E-02 0.280E-01
RMM: 8 -0.163622596384E+04 -0.14838E-02 -0.23148E-03 2488 0.281E-02 0.301E-01
RMM: 9 -0.163622714925E+04 -0.11854E-02 -0.17392E-03 2535 0.218E-02 0.297E-01
RMM: 10 -0.163622290051E+04 0.42487E-02 -0.13201E-03 2543 0.208E-02 0.182E-01
RMM: 11 -0.163622268911E+04 0.21139E-03 -0.61057E-04 2487 0.156E-02 0.104E-01
RMM: 12 -0.163622243199E+04 0.25712E-03 -0.21515E-04 2335 0.952E-03 0.592E-02
RMM: 13 -0.163622234259E+04 0.89404E-04 -0.62051E-05 2089 0.527E-03 0.283E-02
RMM: 14 -0.163622233042E+04 0.12166E-04 -0.20295E-05 1518 0.277E-03 0.182E-02
RMM: 15 -0.163622232667E+04 0.37509E-05 -0.81664E-06 1366 0.177E-03
3597 T= 1415. E= -.14737108E+04 F= -.16362223E+04 E0= -.16362322E+04 EK= 0.52495E+02 SP= 0.11E+03 SK= 0.85E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163673773743E+04 -0.51541E+00 -0.13157E+00 2423 0.808E-01 0.605E-01
RMM: 2 -0.163686988575E+04 -0.13215E+00 -0.38395E-01 2923 0.309E-01 0.180E+00
RMM: 3 -0.163684363411E+04 0.26252E-01 -0.52671E-02 2604 0.130E-01 0.153E+00
RMM: 4 -0.163728370497E+04 -0.44007E+00 -0.54248E-02 2624 0.106E-01 0.292E+00
RMM: 5 -0.163686870662E+04 0.41500E+00 -0.32403E-02 2542 0.931E-02 0.176E+00
RMM: 6 -0.163677916367E+04 0.89543E-01 -0.14900E-02 2513 0.697E-02 0.342E-01
RMM: 7 -0.163678017261E+04 -0.10089E-02 -0.66431E-03 2607 0.409E-02 0.318E-01
RMM: 8 -0.163678181641E+04 -0.16438E-02 -0.29679E-03 2482 0.308E-02 0.346E-01
RMM: 9 -0.163678058377E+04 0.12326E-02 -0.17228E-03 2496 0.227E-02 0.277E-01
RMM: 10 -0.163677731516E+04 0.32686E-02 -0.11211E-03 2489 0.205E-02 0.163E-01
RMM: 11 -0.163677725832E+04 0.56838E-04 -0.53601E-04 2469 0.151E-02 0.105E-01
RMM: 12 -0.163677701790E+04 0.24043E-03 -0.20969E-04 2372 0.919E-03 0.614E-02
RMM: 13 -0.163677690074E+04 0.11716E-03 -0.64103E-05 2109 0.518E-03 0.285E-02
RMM: 14 -0.163677688479E+04 0.15945E-04 -0.26519E-05 1593 0.306E-03 0.179E-02
RMM: 15 -0.163677688349E+04 0.13086E-05 -0.99424E-06 1379 0.197E-03
3598 T= 1427. E= -.14737308E+04 F= -.16367769E+04 E0= -.16367850E+04 EK= 0.52921E+02 SP= 0.11E+03 SK= 0.24E-02
Information: wavefunction orthogonal band 1204 0.8986
Information: wavefunction orthogonal band 1205 0.8915
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163734597869E+04 -0.56909E+00 -0.12705E+00 2421 0.800E-01 0.595E-01
RMM: 2 -0.163743197573E+04 -0.85997E-01 -0.35235E-01 2922 0.302E-01 0.991E-01
RMM: 3 -0.163752143860E+04 -0.89463E-01 -0.54647E-02 2593 0.130E-01 0.179E+00
RMM: 4 -0.163749160131E+04 0.29837E-01 -0.35600E-02 2499 0.103E-01 0.150E+00
RMM: 5 -0.163756587174E+04 -0.74270E-01 -0.17690E-02 2508 0.739E-02 0.266E+00
RMM: 6 -0.163738487011E+04 0.18100E+00 -0.80018E-03 2470 0.533E-02 0.371E-01
RMM: 7 -0.163738566821E+04 -0.79810E-03 -0.54550E-03 2595 0.392E-02 0.297E-01
RMM: 8 -0.163738324053E+04 0.24277E-02 -0.19115E-03 2449 0.269E-02 0.201E-01
RMM: 9 -0.163738289989E+04 0.34064E-03 -0.10613E-03 2470 0.208E-02 0.140E-01
RMM: 10 -0.163738355472E+04 -0.65483E-03 -0.71370E-04 2490 0.167E-02 0.161E-01
RMM: 11 -0.163738373982E+04 -0.18509E-03 -0.53605E-04 2512 0.124E-02 0.140E-01
RMM: 12 -0.163738264600E+04 0.10938E-02 -0.23042E-04 2385 0.889E-03 0.561E-02
RMM: 13 -0.163738254757E+04 0.98431E-04 -0.61234E-05 2057 0.506E-03 0.223E-02
RMM: 14 -0.163738254027E+04 0.73035E-05 -0.23460E-05 1562 0.272E-03
3599 T= 1441. E= -.14737506E+04 F= -.16373825E+04 E0= -.16373873E+04 EK= 0.53462E+02 SP= 0.11E+03 SK= 0.14E-03
Information: wavefunction orthogonal band 1200 0.8992
Information: wavefunction orthogonal band 1208 0.8830
Information: wavefunction orthogonal band 1209 0.8607
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163766531635E+04 -0.28277E+00 -0.12061E+00 2420 0.793E-01 0.597E-01
RMM: 2 -0.163774264632E+04 -0.77330E-01 -0.31197E-01 2890 0.296E-01 0.106E+00
RMM: 3 -0.163784869012E+04 -0.10604E+00 -0.53533E-02 2587 0.129E-01 0.204E+00
RMM: 4 -0.163827230952E+04 -0.42362E+00 -0.44382E-02 2532 0.110E-01 0.421E+00
RMM: 5 -0.163772671217E+04 0.54560E+00 -0.23862E-02 2482 0.891E-02 0.873E-01
RMM: 6 -0.163770522225E+04 0.21490E-01 -0.95431E-03 2523 0.578E-02 0.491E-01
RMM: 7 -0.163769989181E+04 0.53304E-02 -0.38413E-03 2482 0.359E-02 0.333E-01
RMM: 8 -0.163769902423E+04 0.86758E-03 -0.19074E-03 2449 0.271E-02 0.222E-01
RMM: 9 -0.163770149641E+04 -0.24722E-02 -0.14840E-03 2528 0.216E-02 0.277E-01
RMM: 10 -0.163769974390E+04 0.17525E-02 -0.13222E-03 2596 0.181E-02 0.192E-01
RMM: 11 -0.163769809829E+04 0.16456E-02 -0.62344E-04 2491 0.153E-02 0.113E-01
RMM: 12 -0.163769787440E+04 0.22389E-03 -0.22973E-04 2352 0.993E-03 0.553E-02
RMM: 13 -0.163769781492E+04 0.59480E-04 -0.62404E-05 2083 0.527E-03 0.236E-02
RMM: 14 -0.163769780720E+04 0.77194E-05 -0.24132E-05 1575 0.285E-03
3600 T= 1449. E= -.14737628E+04 F= -.16376978E+04 E0= -.16376981E+04 EK= 0.53772E+02 SP= 0.11E+03 SK= 0.33E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163751198927E+04 0.18583E+00 -0.11832E+00 2421 0.785E-01 0.547E-01
RMM: 2 -0.163754725187E+04 -0.35263E-01 -0.29862E-01 2873 0.296E-01 0.588E-01
RMM: 3 -0.163798365085E+04 -0.43640E+00 -0.62569E-02 2558 0.138E-01 0.384E+00
RMM: 4 -0.163771547958E+04 0.26817E+00 -0.36641E-02 2532 0.103E-01 0.166E+00
RMM: 5 -0.163762378940E+04 0.91690E-01 -0.15781E-02 2497 0.719E-02 0.155E+00
RMM: 6 -0.163754901286E+04 0.74777E-01 -0.99692E-03 2509 0.556E-02 0.435E-01
RMM: 7 -0.163754539912E+04 0.36137E-02 -0.40637E-03 2490 0.385E-02 0.328E-01
RMM: 8 -0.163754477922E+04 0.61989E-03 -0.14584E-03 2435 0.240E-02 0.235E-01
RMM: 9 -0.163754716217E+04 -0.23830E-02 -0.14819E-03 2563 0.196E-02 0.306E-01
RMM: 10 -0.163754420491E+04 0.29573E-02 -0.12716E-03 2599 0.194E-02 0.163E-01
RMM: 11 -0.163754381525E+04 0.38965E-03 -0.61970E-04 2499 0.151E-02 0.113E-01
RMM: 12 -0.163754351180E+04 0.30345E-03 -0.21978E-04 2364 0.981E-03 0.486E-02
RMM: 13 -0.163754345612E+04 0.55686E-04 -0.59136E-05 2030 0.496E-03 0.292E-02
RMM: 14 -0.163754344388E+04 0.12239E-04 -0.22434E-05 1519 0.282E-03 0.189E-02
RMM: 15 -0.163754343857E+04 0.53050E-05 -0.88684E-06 1378 0.186E-03
3601 T= 1447. E= -.14737619E+04 F= -.16375434E+04 E0= -.16375377E+04 EK= 0.53670E+02 SP= 0.11E+03 SK= 0.22E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163688666235E+04 0.65678E+00 -0.12195E+00 2420 0.789E-01 0.532E-01
RMM: 2 -0.163692712021E+04 -0.40458E-01 -0.31802E-01 2888 0.304E-01 0.527E-01
RMM: 3 -0.163728609192E+04 -0.35897E+00 -0.62224E-02 2612 0.134E-01 0.311E+00
RMM: 4 -0.163714025681E+04 0.14584E+00 -0.37145E-02 2486 0.105E-01 0.216E+00
RMM: 5 -0.163701958993E+04 0.12067E+00 -0.19267E-02 2522 0.767E-02 0.195E+00
RMM: 6 -0.163692433333E+04 0.95257E-01 -0.11782E-02 2502 0.621E-02 0.439E-01
RMM: 7 -0.163692218139E+04 0.21519E-02 -0.49616E-03 2509 0.411E-02 0.289E-01
RMM: 8 -0.163692171064E+04 0.47075E-03 -0.16250E-03 2474 0.246E-02 0.228E-01
RMM: 9 -0.163692571807E+04 -0.40074E-02 -0.17639E-03 2593 0.207E-02 0.313E-01
RMM: 10 -0.163692106292E+04 0.46552E-02 -0.13652E-03 2598 0.197E-02 0.212E-01
RMM: 11 -0.163692046416E+04 0.59876E-03 -0.72081E-04 2521 0.162E-02 0.921E-02
RMM: 12 -0.163692030715E+04 0.15701E-03 -0.24781E-04 2405 0.101E-02 0.676E-02
RMM: 13 -0.163692017476E+04 0.13239E-03 -0.76558E-05 2203 0.574E-03 0.316E-02
RMM: 14 -0.163692015648E+04 0.18272E-04 -0.24641E-05 1586 0.311E-03 0.184E-02
RMM: 15 -0.163692015390E+04 0.25806E-05 -0.96088E-06 1376 0.197E-03
3602 T= 1433. E= -.14737528E+04 F= -.16369202E+04 E0= -.16369070E+04 EK= 0.53154E+02 SP= 0.11E+03 SK= 0.64E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163591880837E+04 0.10013E+01 -0.13165E+00 2422 0.804E-01 0.522E-01
RMM: 2 -0.163597940832E+04 -0.60600E-01 -0.36241E-01 2902 0.315E-01 0.923E-01
RMM: 3 -0.163609903692E+04 -0.11963E+00 -0.52201E-02 2661 0.128E-01 0.228E+00
RMM: 4 -0.163630349426E+04 -0.20446E+00 -0.34837E-02 2560 0.966E-02 0.276E+00
RMM: 5 -0.163598780285E+04 0.31569E+00 -0.18621E-02 2496 0.765E-02 0.108E+00
RMM: 6 -0.163596244391E+04 0.25359E-01 -0.87044E-03 2495 0.546E-02 0.415E-01
RMM: 7 -0.163595785421E+04 0.45897E-02 -0.30585E-03 2458 0.345E-02 0.315E-01
RMM: 8 -0.163595767695E+04 0.17726E-03 -0.14155E-03 2462 0.236E-02 0.194E-01
RMM: 9 -0.163595939344E+04 -0.17165E-02 -0.14756E-03 2571 0.211E-02 0.251E-01
RMM: 10 -0.163595998902E+04 -0.59557E-03 -0.14149E-03 2645 0.186E-02 0.238E-01
RMM: 11 -0.163595731153E+04 0.26775E-02 -0.77885E-04 2547 0.153E-02 0.106E-01
RMM: 12 -0.163595686829E+04 0.44324E-03 -0.21362E-04 2359 0.916E-03 0.477E-02
RMM: 13 -0.163595681665E+04 0.51637E-04 -0.60269E-05 2019 0.497E-03 0.262E-02
RMM: 14 -0.163595680004E+04 0.16611E-04 -0.19899E-05 1506 0.265E-03 0.156E-02
RMM: 15 -0.163595679814E+04 0.18993E-05 -0.76151E-06 1371 0.170E-03
3603 T= 1412. E= -.14737304E+04 F= -.16359568E+04 E0= -.16359365E+04 EK= 0.52368E+02 SP= 0.11E+03 SK= 0.15E-01
Information: wavefunction orthogonal band 1208 0.8847
Information: wavefunction orthogonal band 1210 0.8966
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163490869910E+04 0.10481E+01 -0.13440E+00 2422 0.807E-01 0.533E-01
RMM: 2 -0.163496632249E+04 -0.57623E-01 -0.38982E-01 2916 0.316E-01 0.776E-01
RMM: 3 -0.163517619137E+04 -0.20987E+00 -0.55957E-02 2643 0.131E-01 0.283E+00
RMM: 4 -0.163518778599E+04 -0.11595E-01 -0.35331E-02 2520 0.101E-01 0.244E+00
RMM: 5 -0.163502483310E+04 0.16295E+00 -0.19022E-02 2502 0.774E-02 0.129E+00
RMM: 6 -0.163495541727E+04 0.69416E-01 -0.98250E-03 2499 0.569E-02 0.431E-01
RMM: 7 -0.163495159387E+04 0.38234E-02 -0.43164E-03 2526 0.371E-02 0.313E-01
RMM: 8 -0.163495010937E+04 0.14845E-02 -0.16391E-03 2427 0.256E-02 0.207E-01
RMM: 9 -0.163494991508E+04 0.19429E-03 -0.11166E-03 2472 0.212E-02 0.167E-01
RMM: 10 -0.163495145916E+04 -0.15441E-02 -0.10826E-03 2590 0.175E-02 0.201E-01
RMM: 11 -0.163495075192E+04 0.70724E-03 -0.80253E-04 2597 0.139E-02 0.204E-01
RMM: 12 -0.163494934027E+04 0.14116E-02 -0.35737E-04 2422 0.114E-02 0.584E-02
RMM: 13 -0.163494928435E+04 0.55921E-04 -0.89280E-05 2226 0.623E-03 0.293E-02
RMM: 14 -0.163494927276E+04 0.11591E-04 -0.28240E-05 1610 0.313E-03 0.174E-02
RMM: 15 -0.163494927090E+04 0.18578E-05 -0.10033E-05 1374 0.194E-03
3604 T= 1391. E= -.14737083E+04 F= -.16349493E+04 E0= -.16349227E+04 EK= 0.51611E+02 SP= 0.11E+03 SK= 0.32E-01
Information: wavefunction orthogonal band 1204 0.8990
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163417858187E+04 0.77069E+00 -0.12929E+00 2426 0.790E-01 0.536E-01
RMM: 2 -0.163429668653E+04 -0.11810E+00 -0.37597E-01 2915 0.309E-01 0.175E+00
RMM: 3 -0.163426844989E+04 0.28237E-01 -0.49561E-02 2643 0.126E-01 0.148E+00
RMM: 4 -0.163428249545E+04 -0.14046E-01 -0.19836E-02 2540 0.821E-02 0.130E+00
RMM: 5 -0.163426725602E+04 0.15239E-01 -0.97659E-03 2490 0.553E-02 0.106E+00
RMM: 6 -0.163422477008E+04 0.42486E-01 -0.61015E-03 2518 0.429E-02 0.425E-01
RMM: 7 -0.163421843405E+04 0.63360E-02 -0.24846E-03 2457 0.311E-02 0.305E-01
RMM: 8 -0.163421916973E+04 -0.73568E-03 -0.16615E-03 2492 0.251E-02 0.262E-01
RMM: 9 -0.163422204960E+04 -0.28799E-02 -0.18859E-03 2645 0.220E-02 0.346E-01
RMM: 10 -0.163421755860E+04 0.44910E-02 -0.11882E-03 2584 0.194E-02 0.130E-01
RMM: 11 -0.163421731026E+04 0.24834E-03 -0.37716E-04 2423 0.128E-02 0.800E-02
RMM: 12 -0.163421721339E+04 0.96872E-04 -0.12979E-04 2306 0.732E-03 0.414E-02
RMM: 13 -0.163421716566E+04 0.47728E-04 -0.37225E-05 1711 0.383E-03 0.197E-02
RMM: 14 -0.163421715929E+04 0.63720E-05 -0.13788E-05 1397 0.223E-03
3605 T= 1380. E= -.14736945E+04 F= -.16342172E+04 E0= -.16341860E+04 EK= 0.51210E+02 SP= 0.11E+03 SK= 0.58E-01
Information: wavefunction orthogonal band 1207 0.8962
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163393012865E+04 0.28704E+00 -0.12214E+00 2421 0.774E-01 0.560E-01
RMM: 2 -0.163399045224E+04 -0.60324E-01 -0.33649E-01 2911 0.297E-01 0.111E+00
RMM: 3 -0.163414159450E+04 -0.15114E+00 -0.50281E-02 2608 0.126E-01 0.258E+00
RMM: 4 -0.163399065674E+04 0.15094E+00 -0.18332E-02 2542 0.792E-02 0.788E-01
RMM: 5 -0.163400222729E+04 -0.11571E-01 -0.78092E-03 2535 0.502E-02 0.101E+00
RMM: 6 -0.163397956921E+04 0.22658E-01 -0.53462E-03 2532 0.382E-02 0.502E-01
RMM: 7 -0.163396760719E+04 0.11962E-01 -0.34590E-03 2514 0.335E-02 0.365E-01
RMM: 8 -0.163396625187E+04 0.13553E-02 -0.17240E-03 2489 0.250E-02 0.194E-01
RMM: 9 -0.163397143588E+04 -0.51840E-02 -0.20641E-03 2662 0.216E-02 0.394E-01
RMM: 10 -0.163396540913E+04 0.60267E-02 -0.13157E-03 2597 0.198E-02 0.158E-01
RMM: 11 -0.163396511722E+04 0.29191E-03 -0.62088E-04 2500 0.150E-02 0.112E-01
RMM: 12 -0.163396486735E+04 0.24988E-03 -0.18559E-04 2310 0.919E-03 0.529E-02
RMM: 13 -0.163396480952E+04 0.57826E-04 -0.54857E-05 1940 0.472E-03 0.257E-02
RMM: 14 -0.163396480447E+04 0.50545E-05 -0.18403E-05 1489 0.265E-03
3606 T= 1385. E= -.14736986E+04 F= -.16339648E+04 E0= -.16339317E+04 EK= 0.51372E+02 SP= 0.11E+03 SK= 0.93E-01
Information: wavefunction orthogonal band 1203 0.8950
Information: wavefunction orthogonal band 1210 0.8519
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163420890024E+04 -0.24409E+00 -0.12417E+00 2423 0.784E-01 0.564E-01
RMM: 2 -0.163425850234E+04 -0.49602E-01 -0.33242E-01 2896 0.296E-01 0.825E-01
RMM: 3 -0.163449529694E+04 -0.23679E+00 -0.55188E-02 2549 0.133E-01 0.273E+00
RMM: 4 -0.163465671071E+04 -0.16141E+00 -0.42243E-02 2535 0.109E-01 0.405E+00
RMM: 5 -0.163430008618E+04 0.35662E+00 -0.20405E-02 2485 0.838E-02 0.103E+00
RMM: 6 -0.163424761070E+04 0.52475E-01 -0.92215E-03 2491 0.579E-02 0.417E-01
RMM: 7 -0.163424598042E+04 0.16303E-02 -0.53178E-03 2535 0.404E-02 0.378E-01
RMM: 8 -0.163424428489E+04 0.16955E-02 -0.17945E-03 2431 0.273E-02 0.215E-01
RMM: 9 -0.163424873373E+04 -0.44488E-02 -0.19066E-03 2585 0.223E-02 0.331E-01
RMM: 10 -0.163424558854E+04 0.31452E-02 -0.16201E-03 2621 0.203E-02 0.232E-01
RMM: 11 -0.163424345166E+04 0.21369E-02 -0.83410E-04 2531 0.170E-02 0.119E-01
RMM: 12 -0.163424312930E+04 0.32236E-03 -0.27267E-04 2413 0.108E-02 0.656E-02
RMM: 13 -0.163424304390E+04 0.85400E-04 -0.77698E-05 2182 0.587E-03 0.271E-02
RMM: 14 -0.163424303668E+04 0.72209E-05 -0.24671E-05 1587 0.300E-03
3607 T= 1406. E= -.14737065E+04 F= -.16342430E+04 E0= -.16342107E+04 EK= 0.52163E+02 SP= 0.11E+03 SK= 0.13E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163496220142E+04 -0.71916E+00 -0.13154E+00 2420 0.804E-01 0.569E-01
RMM: 2 -0.163500147144E+04 -0.39270E-01 -0.36078E-01 2915 0.305E-01 0.525E-01
RMM: 3 -0.163551719677E+04 -0.51573E+00 -0.69512E-02 2531 0.147E-01 0.391E+00
RMM: 4 -0.163513813639E+04 0.37906E+00 -0.33536E-02 2487 0.106E-01 0.187E+00
RMM: 5 -0.163506764459E+04 0.70492E-01 -0.16172E-02 2564 0.714E-02 0.153E+00
RMM: 6 -0.163501573957E+04 0.51905E-01 -0.10758E-02 2514 0.564E-02 0.627E-01
RMM: 7 -0.163500163810E+04 0.14101E-01 -0.48653E-03 2481 0.416E-02 0.334E-01
RMM: 8 -0.163500246873E+04 -0.83063E-03 -0.23101E-03 2480 0.285E-02 0.360E-01
RMM: 9 -0.163500284014E+04 -0.37142E-03 -0.17637E-03 2537 0.231E-02 0.295E-01
RMM: 10 -0.163500113951E+04 0.17006E-02 -0.14927E-03 2597 0.197E-02 0.204E-01
RMM: 11 -0.163500010209E+04 0.10374E-02 -0.11114E-03 2594 0.178E-02 0.138E-01
RMM: 12 -0.163499938883E+04 0.71326E-03 -0.38310E-04 2453 0.126E-02 0.759E-02
RMM: 13 -0.163499926958E+04 0.11926E-03 -0.97804E-05 2255 0.664E-03 0.355E-02
RMM: 14 -0.163499925410E+04 0.15473E-04 -0.32813E-05 1649 0.343E-03 0.199E-02
RMM: 15 -0.163499925038E+04 0.37242E-05 -0.11673E-05 1382 0.214E-03
3608 T= 1442. E= -.14737310E+04 F= -.16349993E+04 E0= -.16349695E+04 EK= 0.53507E+02 SP= 0.11E+03 SK= 0.16E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163592455914E+04 -0.92531E+00 -0.13200E+00 2420 0.800E-01 0.568E-01
RMM: 2 -0.163596731637E+04 -0.42757E-01 -0.38313E-01 2935 0.310E-01 0.505E-01
RMM: 3 -0.163661914165E+04 -0.65183E+00 -0.69092E-02 2570 0.143E-01 0.455E+00
RMM: 4 -0.163612084492E+04 0.49830E+00 -0.37785E-02 2467 0.114E-01 0.233E+00
RMM: 5 -0.163601821484E+04 0.10263E+00 -0.16763E-02 2501 0.779E-02 0.107E+00
RMM: 6 -0.163597565324E+04 0.42562E-01 -0.97596E-03 2556 0.527E-02 0.518E-01
RMM: 7 -0.163596680513E+04 0.88481E-02 -0.42782E-03 2480 0.389E-02 0.346E-01
RMM: 8 -0.163596552211E+04 0.12830E-02 -0.17128E-03 2438 0.260E-02 0.237E-01
RMM: 9 -0.163596941483E+04 -0.38927E-02 -0.17682E-03 2571 0.220E-02 0.382E-01
RMM: 10 -0.163596479078E+04 0.46240E-02 -0.11731E-03 2559 0.189E-02 0.162E-01
RMM: 11 -0.163596429563E+04 0.49515E-03 -0.55742E-04 2474 0.155E-02 0.793E-02
RMM: 12 -0.163596433260E+04 -0.36967E-04 -0.23470E-04 2412 0.989E-03 0.705E-02
RMM: 13 -0.163596418021E+04 0.15239E-03 -0.73001E-05 2158 0.532E-03 0.286E-02
RMM: 14 -0.163596416554E+04 0.14662E-04 -0.27384E-05 1601 0.296E-03 0.196E-02
RMM: 15 -0.163596416076E+04 0.47808E-05 -0.10825E-05 1384 0.196E-03
3609 T= 1486. E= -.14737700E+04 F= -.16359642E+04 E0= -.16359371E+04 EK= 0.55114E+02 SP= 0.11E+03 SK= 0.18E+00
Information: wavefunction orthogonal band 1207 0.8986
Information: wavefunction orthogonal band 1209 0.8756
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163665029127E+04 -0.68613E+00 -0.13503E+00 2420 0.816E-01 0.589E-01
RMM: 2 -0.163671607360E+04 -0.65782E-01 -0.37278E-01 2904 0.315E-01 0.103E+00
RMM: 3 -0.163692489659E+04 -0.20882E+00 -0.57055E-02 2630 0.133E-01 0.300E+00
RMM: 4 -0.163675183083E+04 0.17307E+00 -0.28314E-02 2491 0.989E-02 0.116E+00
RMM: 5 -0.163672142644E+04 0.30404E-01 -0.12345E-02 2479 0.661E-02 0.905E-01
RMM: 6 -0.163671085285E+04 0.10574E-01 -0.62484E-03 2539 0.412E-02 0.811E-01
RMM: 7 -0.163669115432E+04 0.19699E-01 -0.34933E-03 2492 0.357E-02 0.323E-01
RMM: 8 -0.163669833579E+04 -0.71815E-02 -0.30461E-03 2585 0.283E-02 0.475E-01
RMM: 9 -0.163668989937E+04 0.84364E-02 -0.18389E-03 2563 0.229E-02 0.216E-01
RMM: 10 -0.163668965904E+04 0.24033E-03 -0.11437E-03 2529 0.203E-02 0.180E-01
RMM: 11 -0.163668936444E+04 0.29460E-03 -0.66702E-04 2503 0.157E-02 0.112E-01
RMM: 12 -0.163668897292E+04 0.39152E-03 -0.27203E-04 2440 0.103E-02 0.587E-02
RMM: 13 -0.163668886052E+04 0.11240E-03 -0.68589E-05 2166 0.556E-03 0.287E-02
RMM: 14 -0.163668885419E+04 0.63309E-05 -0.25294E-05 1589 0.300E-03
3610 T= 1523. E= -.14738044E+04 F= -.16366889E+04 E0= -.16366643E+04 EK= 0.56518E+02 SP= 0.11E+03 SK= 0.18E+00
Information: wavefunction orthogonal band 1209 0.8904
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163674393829E+04 -0.55078E-01 -0.14246E+00 2423 0.836E-01 0.611E-01
RMM: 2 -0.163697125576E+04 -0.22732E+00 -0.38922E-01 2875 0.326E-01 0.264E+00
RMM: 3 -0.163682574218E+04 0.14551E+00 -0.58888E-02 2600 0.138E-01 0.137E+00
RMM: 4 -0.163710157604E+04 -0.27583E+00 -0.45400E-02 2577 0.107E-01 0.219E+00
RMM: 5 -0.163686293982E+04 0.23864E+00 -0.24099E-02 2508 0.816E-02 0.187E+00
RMM: 6 -0.163678646304E+04 0.76477E-01 -0.14191E-02 2528 0.675E-02 0.406E-01
RMM: 7 -0.163678467521E+04 0.17878E-02 -0.37569E-03 2452 0.394E-02 0.315E-01
RMM: 8 -0.163678437556E+04 0.29965E-03 -0.19529E-03 2485 0.266E-02 0.213E-01
RMM: 9 -0.163679024233E+04 -0.58668E-02 -0.18553E-03 2588 0.216E-02 0.331E-01
RMM: 10 -0.163678415074E+04 0.60916E-02 -0.14181E-03 2595 0.198E-02 0.177E-01
RMM: 11 -0.163678358722E+04 0.56352E-03 -0.45379E-04 2441 0.139E-02 0.105E-01
RMM: 12 -0.163678339598E+04 0.19124E-03 -0.16331E-04 2309 0.846E-03 0.455E-02
RMM: 13 -0.163678338845E+04 0.75301E-05 -0.55710E-05 1975 0.460E-03
3611 T= 1545. E= -.14738151E+04 F= -.16367834E+04 E0= -.16367614E+04 EK= 0.57307E+02 SP= 0.11E+03 SK= 0.16E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163606097728E+04 0.72242E+00 -0.14771E+00 2421 0.846E-01 0.586E-01
RMM: 2 -0.163631765296E+04 -0.25668E+00 -0.41778E-01 2881 0.337E-01 0.265E+00
RMM: 3 -0.163613627345E+04 0.18138E+00 -0.61603E-02 2612 0.141E-01 0.128E+00
RMM: 4 -0.163663719086E+04 -0.50092E+00 -0.57693E-02 2535 0.120E-01 0.345E+00
RMM: 5 -0.163616980067E+04 0.46739E+00 -0.31205E-02 2510 0.968E-02 0.131E+00
RMM: 6 -0.163610972055E+04 0.60080E-01 -0.11817E-02 2478 0.657E-02 0.392E-01
RMM: 7 -0.163610803652E+04 0.16840E-02 -0.52743E-03 2516 0.406E-02 0.390E-01
RMM: 8 -0.163611273230E+04 -0.46958E-02 -0.36567E-03 2523 0.327E-02 0.452E-01
RMM: 9 -0.163610569057E+04 0.70417E-02 -0.24495E-03 2556 0.251E-02 0.228E-01
RMM: 10 -0.163610399068E+04 0.16999E-02 -0.10701E-03 2480 0.200E-02 0.158E-01
RMM: 11 -0.163610376124E+04 0.22944E-03 -0.50720E-04 2461 0.143E-02 0.126E-01
RMM: 12 -0.163610347480E+04 0.28644E-03 -0.18559E-04 2313 0.926E-03 0.443E-02
RMM: 13 -0.163610345368E+04 0.21120E-04 -0.64833E-05 2039 0.491E-03 0.267E-02
RMM: 14 -0.163610344575E+04 0.79301E-05 -0.25233E-05 1589 0.293E-03
3612 T= 1545. E= -.14738029E+04 F= -.16361034E+04 E0= -.16360851E+04 EK= 0.57307E+02 SP= 0.10E+03 SK= 0.14E+00
Information: wavefunction orthogonal band 1208 0.8867
Information: wavefunction orthogonal band 1210 0.8808
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163473777399E+04 0.13657E+01 -0.14601E+00 2420 0.844E-01 0.551E-01
RMM: 2 -0.163479347396E+04 -0.55700E-01 -0.40161E-01 2906 0.333E-01 0.649E-01
RMM: 3 -0.163513276526E+04 -0.33929E+00 -0.68105E-02 2619 0.141E-01 0.328E+00
RMM: 4 -0.163507407323E+04 0.58692E-01 -0.40260E-02 2510 0.108E-01 0.255E+00
RMM: 5 -0.163487460407E+04 0.19947E+00 -0.24316E-02 2502 0.861E-02 0.177E+00
RMM: 6 -0.163478591779E+04 0.88686E-01 -0.13926E-02 2507 0.677E-02 0.589E-01
RMM: 7 -0.163478226726E+04 0.36505E-02 -0.57930E-03 2505 0.440E-02 0.291E-01
RMM: 8 -0.163478536059E+04 -0.30933E-02 -0.25439E-03 2502 0.286E-02 0.331E-01
RMM: 9 -0.163478399967E+04 0.13609E-02 -0.18819E-03 2535 0.223E-02 0.292E-01
RMM: 10 -0.163478054317E+04 0.34565E-02 -0.14293E-03 2540 0.221E-02 0.193E-01
RMM: 11 -0.163478029787E+04 0.24529E-03 -0.75198E-04 2489 0.175E-02 0.135E-01
RMM: 12 -0.163477999533E+04 0.30255E-03 -0.27140E-04 2384 0.113E-02 0.562E-02
RMM: 13 -0.163477995767E+04 0.37659E-04 -0.79613E-05 2192 0.598E-03 0.309E-02
RMM: 14 -0.163477994633E+04 0.11334E-04 -0.29661E-05 1638 0.326E-03 0.190E-02
RMM: 15 -0.163477994515E+04 0.11840E-05 -0.11321E-05 1382 0.207E-03
3613 T= 1527. E= -.14737679E+04 F= -.16347799E+04 E0= -.16347660E+04 EK= 0.56641E+02 SP= 0.10E+03 SK= 0.13E+00
Information: wavefunction orthogonal band 1206 0.8889
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163316957320E+04 0.16104E+01 -0.14715E+00 2421 0.842E-01 0.522E-01
RMM: 2 -0.163347187733E+04 -0.30230E+00 -0.41297E-01 2894 0.334E-01 0.307E+00
RMM: 3 -0.163322495954E+04 0.24692E+00 -0.59498E-02 2586 0.139E-01 0.864E-01
RMM: 4 -0.163328610868E+04 -0.61149E-01 -0.30404E-02 2619 0.941E-02 0.108E+00
RMM: 5 -0.163327816220E+04 0.79465E-02 -0.12839E-02 2489 0.615E-02 0.130E+00
RMM: 6 -0.163321563740E+04 0.62525E-01 -0.59649E-03 2482 0.435E-02 0.371E-01
RMM: 7 -0.163321504915E+04 0.58825E-03 -0.34226E-03 2498 0.353E-02 0.361E-01
RMM: 8 -0.163322567076E+04 -0.10622E-01 -0.41030E-03 2665 0.315E-02 0.528E-01
RMM: 9 -0.163321391164E+04 0.11759E-01 -0.25547E-03 2595 0.266E-02 0.226E-01
RMM: 10 -0.163321313650E+04 0.77514E-03 -0.11836E-03 2503 0.213E-02 0.131E-01
RMM: 11 -0.163321290084E+04 0.23566E-03 -0.39965E-04 2417 0.131E-02 0.675E-02
RMM: 12 -0.163321278626E+04 0.11459E-03 -0.14986E-04 2343 0.721E-03 0.465E-02
RMM: 13 -0.163321271791E+04 0.68344E-04 -0.43671E-05 1826 0.417E-03 0.221E-02
RMM: 14 -0.163321270980E+04 0.81144E-05 -0.17438E-05 1444 0.256E-03
3614 T= 1502. E= -.14737159E+04 F= -.16332127E+04 E0= -.16332011E+04 EK= 0.55714E+02 SP= 0.10E+03 SK= 0.12E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163190694426E+04 0.13058E+01 -0.14387E+00 2422 0.827E-01 0.530E-01
RMM: 2 -0.163202306485E+04 -0.11612E+00 -0.41725E-01 2921 0.326E-01 0.174E+00
RMM: 3 -0.163200898169E+04 0.14083E-01 -0.54317E-02 2638 0.131E-01 0.152E+00
RMM: 4 -0.163215553304E+04 -0.14655E+00 -0.35827E-02 2639 0.923E-02 0.167E+00
RMM: 5 -0.163202104386E+04 0.13449E+00 -0.18718E-02 2498 0.715E-02 0.161E+00
RMM: 6 -0.163195507381E+04 0.65970E-01 -0.11339E-02 2526 0.594E-02 0.443E-01
RMM: 7 -0.163195267763E+04 0.23962E-02 -0.49494E-03 2510 0.400E-02 0.305E-01
RMM: 8 -0.163195692173E+04 -0.42441E-02 -0.29339E-03 2534 0.293E-02 0.357E-01
RMM: 9 -0.163195379688E+04 0.31248E-02 -0.22823E-03 2574 0.239E-02 0.281E-01
RMM: 10 -0.163195044020E+04 0.33567E-02 -0.12024E-03 2502 0.212E-02 0.136E-01
RMM: 11 -0.163195024445E+04 0.19575E-03 -0.46640E-04 2443 0.141E-02 0.807E-02
RMM: 12 -0.163195013787E+04 0.10658E-03 -0.17474E-04 2325 0.832E-03 0.554E-02
RMM: 13 -0.163195002743E+04 0.11044E-03 -0.54152E-05 1971 0.468E-03 0.225E-02
RMM: 14 -0.163195001422E+04 0.13201E-04 -0.19296E-05 1485 0.266E-03 0.140E-02
RMM: 15 -0.163195001380E+04 0.42708E-06 -0.80782E-06 1375 0.172E-03
3615 T= 1484. E= -.14736844E+04 F= -.16319500E+04 E0= -.16319351E+04 EK= 0.55062E+02 SP= 0.10E+03 SK= 0.13E+00
Information: wavefunction orthogonal band 1208 0.8842
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163130526373E+04 0.64475E+00 -0.13805E+00 2422 0.802E-01 0.544E-01
RMM: 2 -0.163149274780E+04 -0.18748E+00 -0.43819E-01 2938 0.322E-01 0.231E+00
RMM: 3 -0.163137991207E+04 0.11284E+00 -0.52306E-02 2586 0.132E-01 0.119E+00
RMM: 4 -0.163185011292E+04 -0.47020E+00 -0.46314E-02 2519 0.109E-01 0.348E+00
RMM: 5 -0.163136500158E+04 0.48511E+00 -0.24144E-02 2497 0.883E-02 0.596E-01
RMM: 6 -0.163136247039E+04 0.25312E-02 -0.85843E-03 2513 0.552E-02 0.483E-01
RMM: 7 -0.163135248302E+04 0.99874E-02 -0.41352E-03 2467 0.376E-02 0.345E-01
RMM: 8 -0.163135577944E+04 -0.32964E-02 -0.29286E-03 2533 0.303E-02 0.379E-01
RMM: 9 -0.163135165132E+04 0.41281E-02 -0.17434E-03 2526 0.224E-02 0.263E-01
RMM: 10 -0.163134992185E+04 0.17295E-02 -0.87613E-04 2479 0.184E-02 0.138E-01
RMM: 11 -0.163134979833E+04 0.12352E-03 -0.40320E-04 2432 0.131E-02 0.766E-02
RMM: 12 -0.163134969963E+04 0.98701E-04 -0.16470E-04 2337 0.769E-03 0.513E-02
RMM: 13 -0.163134958865E+04 0.11098E-03 -0.54049E-05 1938 0.451E-03 0.209E-02
RMM: 14 -0.163134957773E+04 0.10919E-04 -0.16683E-05 1458 0.246E-03 0.136E-02
RMM: 15 -0.163134957852E+04 -0.78938E-06 -0.72512E-06 1333 0.159E-03
3616 T= 1484. E= -.14736715E+04 F= -.16313496E+04 E0= -.16313264E+04 EK= 0.55064E+02 SP= 0.10E+03 SK= 0.13E+00
Information: wavefunction orthogonal band 1205 0.8912
Information: wavefunction orthogonal band 1208 0.8952
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163144200054E+04 -0.92423E-01 -0.13118E+00 2424 0.789E-01 0.534E-01
RMM: 2 -0.163154489215E+04 -0.10289E+00 -0.39700E-01 2946 0.310E-01 0.156E+00
RMM: 3 -0.163153589453E+04 0.89976E-02 -0.46295E-02 2630 0.123E-01 0.153E+00
RMM: 4 -0.163182135332E+04 -0.28546E+00 -0.35646E-02 2536 0.968E-02 0.272E+00
RMM: 5 -0.163151126389E+04 0.31009E+00 -0.19669E-02 2497 0.779E-02 0.798E-01
RMM: 6 -0.163149050075E+04 0.20763E-01 -0.81722E-03 2515 0.522E-02 0.451E-01
RMM: 7 -0.163148416371E+04 0.63370E-02 -0.35456E-03 2480 0.356E-02 0.318E-01
RMM: 8 -0.163148352260E+04 0.64111E-03 -0.18063E-03 2456 0.267E-02 0.235E-01
RMM: 9 -0.163148753703E+04 -0.40144E-02 -0.18492E-03 2583 0.229E-02 0.363E-01
RMM: 10 -0.163148272647E+04 0.48106E-02 -0.11896E-03 2558 0.186E-02 0.159E-01
RMM: 11 -0.163148230555E+04 0.42093E-03 -0.47777E-04 2480 0.131E-02 0.929E-02
RMM: 12 -0.163148208761E+04 0.21794E-03 -0.18642E-04 2320 0.859E-03 0.518E-02
RMM: 13 -0.163148201570E+04 0.71908E-04 -0.53044E-05 1894 0.466E-03 0.223E-02
RMM: 14 -0.163148200888E+04 0.68138E-05 -0.18622E-05 1505 0.246E-03
3617 T= 1504. E= -.14736783E+04 F= -.16314820E+04 E0= -.16314510E+04 EK= 0.55797E+02 SP= 0.10E+03 SK= 0.13E+00
Information: wavefunction orthogonal band 1210 0.8379
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163217363338E+04 -0.69162E+00 -0.11938E+00 2422 0.763E-01 0.547E-01
RMM: 2 -0.163222519648E+04 -0.51563E-01 -0.33949E-01 2938 0.294E-01 0.101E+00
RMM: 3 -0.163238620030E+04 -0.16100E+00 -0.47210E-02 2598 0.123E-01 0.265E+00
RMM: 4 -0.163230639113E+04 0.79809E-01 -0.29135E-02 2602 0.871E-02 0.117E+00
RMM: 5 -0.163228962269E+04 0.16768E-01 -0.13703E-02 2498 0.641E-02 0.135E+00
RMM: 6 -0.163221425431E+04 0.75368E-01 -0.80833E-03 2522 0.486E-02 0.487E-01
RMM: 7 -0.163220921903E+04 0.50353E-02 -0.41682E-03 2503 0.380E-02 0.293E-01
RMM: 8 -0.163220815759E+04 0.10614E-02 -0.16095E-03 2442 0.255E-02 0.192E-01
RMM: 9 -0.163220792673E+04 0.23086E-03 -0.10376E-03 2468 0.206E-02 0.165E-01
RMM: 10 -0.163220787507E+04 0.51665E-04 -0.63668E-04 2471 0.160E-02 0.139E-01
RMM: 11 -0.163220852750E+04 -0.65244E-03 -0.46388E-04 2510 0.122E-02 0.150E-01
RMM: 12 -0.163220753136E+04 0.99614E-03 -0.19319E-04 2360 0.771E-03 0.664E-02
RMM: 13 -0.163220741991E+04 0.11145E-03 -0.64814E-05 2074 0.526E-03 0.285E-02
RMM: 14 -0.163220740809E+04 0.11823E-04 -0.22996E-05 1564 0.281E-03 0.152E-02
RMM: 15 -0.163220740715E+04 0.94190E-06 -0.73900E-06 1336 0.165E-03
3618 T= 1539. E= -.14737051E+04 F= -.16322074E+04 E0= -.16321740E+04 EK= 0.57111E+02 SP= 0.10E+03 SK= 0.13E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163311020873E+04 -0.90280E+00 -0.12145E+00 2421 0.756E-01 0.539E-01
RMM: 2 -0.163314982914E+04 -0.39620E-01 -0.35666E-01 2937 0.299E-01 0.485E-01
RMM: 3 -0.163369547470E+04 -0.54565E+00 -0.64948E-02 2604 0.136E-01 0.443E+00
RMM: 4 -0.163332271181E+04 0.37276E+00 -0.35230E-02 2478 0.109E-01 0.190E+00
RMM: 5 -0.163320680033E+04 0.11591E+00 -0.17155E-02 2498 0.766E-02 0.121E+00
RMM: 6 -0.163315449095E+04 0.52309E-01 -0.97354E-03 2512 0.546E-02 0.472E-01
RMM: 7 -0.163314829589E+04 0.61951E-02 -0.39288E-03 2482 0.383E-02 0.293E-01
RMM: 8 -0.163314796625E+04 0.32964E-03 -0.15048E-03 2448 0.241E-02 0.216E-01
RMM: 9 -0.163315029035E+04 -0.23241E-02 -0.13833E-03 2557 0.188E-02 0.287E-01
RMM: 10 -0.163314725349E+04 0.30369E-02 -0.11511E-03 2582 0.185E-02 0.164E-01
RMM: 11 -0.163314675074E+04 0.50275E-03 -0.46435E-04 2466 0.140E-02 0.103E-01
RMM: 12 -0.163314661869E+04 0.13205E-03 -0.16941E-04 2300 0.873E-03 0.529E-02
RMM: 13 -0.163314658579E+04 0.32898E-04 -0.53196E-05 1926 0.476E-03 0.217E-02
RMM: 14 -0.163314658275E+04 0.30431E-05 -0.18020E-05 1476 0.255E-03
3619 T= 1580. E= -.14737441E+04 F= -.16331466E+04 E0= -.16331170E+04 EK= 0.58604E+02 SP= 0.10E+03 SK= 0.10E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163377873701E+04 -0.63215E+00 -0.13544E+00 2421 0.800E-01 0.567E-01
RMM: 2 -0.163381833126E+04 -0.39594E-01 -0.40172E-01 2944 0.318E-01 0.382E-01
RMM: 3 -0.163440488050E+04 -0.58655E+00 -0.79835E-02 2532 0.155E-01 0.380E+00
RMM: 4 -0.163388780944E+04 0.51707E+00 -0.31820E-02 2449 0.107E-01 0.162E+00
RMM: 5 -0.163386334116E+04 0.24468E-01 -0.13993E-02 2581 0.659E-02 0.125E+00
RMM: 6 -0.163383113780E+04 0.32203E-01 -0.79910E-03 2529 0.488E-02 0.484E-01
RMM: 7 -0.163382236241E+04 0.87754E-02 -0.34706E-03 2475 0.340E-02 0.356E-01
RMM: 8 -0.163382083747E+04 0.15249E-02 -0.14132E-03 2439 0.239E-02 0.187E-01
RMM: 9 -0.163382574804E+04 -0.49106E-02 -0.17349E-03 2609 0.209E-02 0.309E-01
RMM: 10 -0.163382165272E+04 0.40953E-02 -0.13661E-03 2614 0.188E-02 0.177E-01
RMM: 11 -0.163382080039E+04 0.85233E-03 -0.85930E-04 2569 0.161E-02 0.151E-01
RMM: 12 -0.163382005533E+04 0.74506E-03 -0.30867E-04 2403 0.114E-02 0.557E-02
RMM: 13 -0.163382001961E+04 0.35724E-04 -0.77022E-05 2169 0.571E-03 0.335E-02
RMM: 14 -0.163382000862E+04 0.10993E-04 -0.25489E-05 1589 0.308E-03 0.212E-02
RMM: 15 -0.163382000407E+04 0.45518E-05 -0.99957E-06 1367 0.191E-03
3620 T= 1611. E= -.14737696E+04 F= -.16338200E+04 E0= -.16337973E+04 EK= 0.59781E+02 SP= 0.10E+03 SK= 0.73E-01
Information: wavefunction orthogonal band 1200 0.8952
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163393413745E+04 -0.11413E+00 -0.15169E+00 2422 0.846E-01 0.613E-01
RMM: 2 -0.163398554269E+04 -0.51405E-01 -0.44472E-01 2943 0.337E-01 0.608E-01
RMM: 3 -0.163457953054E+04 -0.59399E+00 -0.73438E-02 2581 0.149E-01 0.460E+00
RMM: 4 -0.163403377123E+04 0.54576E+00 -0.32338E-02 2464 0.111E-01 0.104E+00
RMM: 5 -0.163401893597E+04 0.14835E-01 -0.13925E-02 2499 0.715E-02 0.959E-01
RMM: 6 -0.163399369466E+04 0.25241E-01 -0.70940E-03 2580 0.427E-02 0.548E-01
RMM: 7 -0.163398286431E+04 0.10830E-01 -0.40564E-03 2499 0.367E-02 0.324E-01
RMM: 8 -0.163398139161E+04 0.14727E-02 -0.16325E-03 2462 0.250E-02 0.252E-01
RMM: 9 -0.163398440265E+04 -0.30110E-02 -0.17545E-03 2590 0.215E-02 0.339E-01
RMM: 10 -0.163398116232E+04 0.32403E-02 -0.15905E-03 2631 0.206E-02 0.188E-01
RMM: 11 -0.163398012293E+04 0.10394E-02 -0.68877E-04 2500 0.160E-02 0.876E-02
RMM: 12 -0.163397997927E+04 0.14366E-03 -0.21494E-04 2350 0.940E-03 0.567E-02
RMM: 13 -0.163397987397E+04 0.10529E-03 -0.60225E-05 2052 0.496E-03 0.255E-02
RMM: 14 -0.163397986067E+04 0.13304E-04 -0.21815E-05 1539 0.273E-03 0.174E-02
RMM: 15 -0.163397985796E+04 0.27134E-05 -0.82308E-06 1369 0.177E-03
3621 T= 1628. E= -.14737499E+04 F= -.16339799E+04 E0= -.16339642E+04 EK= 0.60387E+02 SP= 0.10E+03 SK= 0.41E-01
Information: wavefunction orthogonal band 1206 0.8807
Information: wavefunction orthogonal band 1207 0.8853
Information: wavefunction orthogonal band 1210 0.8496
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163371899389E+04 0.26087E+00 -0.14204E+00 2422 0.837E-01 0.606E-01
RMM: 2 -0.163375830074E+04 -0.39307E-01 -0.38676E-01 2902 0.328E-01 0.366E-01
RMM: 3 -0.163453653419E+04 -0.77823E+00 -0.84137E-02 2597 0.153E-01 0.449E+00
RMM: 4 -0.163386018310E+04 0.67635E+00 -0.37395E-02 2488 0.113E-01 0.178E+00
RMM: 5 -0.163376910976E+04 0.91073E-01 -0.21030E-02 2496 0.868E-02 0.629E-01
RMM: 6 -0.163381096660E+04 -0.41857E-01 -0.10661E-02 2607 0.500E-02 0.102E+00
RMM: 7 -0.163376397310E+04 0.46993E-01 -0.65567E-03 2537 0.424E-02 0.394E-01
RMM: 8 -0.163376523230E+04 -0.12592E-02 -0.27008E-03 2476 0.310E-02 0.388E-01
RMM: 9 -0.163376095721E+04 0.42751E-02 -0.17414E-03 2513 0.221E-02 0.247E-01
RMM: 10 -0.163375939549E+04 0.15617E-02 -0.12517E-03 2516 0.209E-02 0.164E-01
RMM: 11 -0.163375907900E+04 0.31649E-03 -0.59879E-04 2460 0.159E-02 0.991E-02
RMM: 12 -0.163375892698E+04 0.15202E-03 -0.24177E-04 2362 0.100E-02 0.694E-02
RMM: 13 -0.163375879671E+04 0.13027E-03 -0.75625E-05 2198 0.573E-03 0.276E-02
RMM: 14 -0.163375878590E+04 0.10815E-04 -0.28310E-05 1613 0.300E-03 0.179E-02
RMM: 15 -0.163375878296E+04 0.29385E-05 -0.95269E-06 1368 0.186E-03
3622 T= 1631. E= -.14737251E+04 F= -.16337588E+04 E0= -.16337507E+04 EK= 0.60493E+02 SP= 0.10E+03 SK= 0.17E-01
Information: wavefunction orthogonal band 1210 0.8863
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163338736080E+04 0.37143E+00 -0.13623E+00 2420 0.827E-01 0.529E-01
RMM: 2 -0.163344363346E+04 -0.56273E-01 -0.36540E-01 2911 0.320E-01 0.803E-01
RMM: 3 -0.163362113528E+04 -0.17750E+00 -0.54332E-02 2649 0.130E-01 0.268E+00
RMM: 4 -0.163364421429E+04 -0.23079E-01 -0.33795E-02 2516 0.997E-02 0.204E+00
RMM: 5 -0.163349402543E+04 0.15019E+00 -0.18280E-02 2497 0.754E-02 0.122E+00
RMM: 6 -0.163342774322E+04 0.66282E-01 -0.91634E-03 2497 0.550E-02 0.395E-01
RMM: 7 -0.163342774376E+04 -0.53154E-06 -0.36150E-03 2494 0.364E-02 0.368E-01
RMM: 8 -0.163343226379E+04 -0.45200E-02 -0.31030E-03 2561 0.287E-02 0.431E-01
RMM: 9 -0.163342577623E+04 0.64876E-02 -0.19266E-03 2543 0.239E-02 0.217E-01
RMM: 10 -0.163342498722E+04 0.78901E-03 -0.10726E-03 2500 0.203E-02 0.140E-01
RMM: 11 -0.163342475408E+04 0.23314E-03 -0.49943E-04 2437 0.147E-02 0.938E-02
RMM: 12 -0.163342460260E+04 0.15149E-03 -0.16588E-04 2314 0.878E-03 0.463E-02
RMM: 13 -0.163342456906E+04 0.33537E-04 -0.56058E-05 1937 0.452E-03 0.235E-02
RMM: 14 -0.163342456317E+04 0.58850E-05 -0.18721E-05 1458 0.265E-03
3623 T= 1627. E= -.14737110E+04 F= -.16334246E+04 E0= -.16334252E+04 EK= 0.60346E+02 SP= 0.99E+02 SK= 0.37E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163314037957E+04 0.28419E+00 -0.13609E+00 2420 0.822E-01 0.537E-01
RMM: 2 -0.163326916533E+04 -0.12879E+00 -0.39066E-01 2914 0.319E-01 0.170E+00
RMM: 3 -0.163323841008E+04 0.30755E-01 -0.53237E-02 2623 0.131E-01 0.157E+00
RMM: 4 -0.163361119463E+04 -0.37278E+00 -0.43655E-02 2582 0.101E-01 0.281E+00
RMM: 5 -0.163322773809E+04 0.38346E+00 -0.27222E-02 2526 0.882E-02 0.114E+00
RMM: 6 -0.163318297224E+04 0.44766E-01 -0.99487E-03 2490 0.591E-02 0.429E-01
RMM: 7 -0.163318203072E+04 0.94152E-03 -0.41825E-03 2516 0.375E-02 0.336E-01
RMM: 8 -0.163318169419E+04 0.33653E-03 -0.22357E-03 2463 0.286E-02 0.236E-01
RMM: 9 -0.163318545279E+04 -0.37586E-02 -0.20813E-03 2578 0.239E-02 0.300E-01
RMM: 10 -0.163318044854E+04 0.50043E-02 -0.13469E-03 2565 0.190E-02 0.133E-01
RMM: 11 -0.163318003074E+04 0.41780E-03 -0.45979E-04 2450 0.135E-02 0.928E-02
RMM: 12 -0.163317979370E+04 0.23705E-03 -0.15603E-04 2298 0.820E-03 0.477E-02
RMM: 13 -0.163317975295E+04 0.40747E-04 -0.50285E-05 1866 0.444E-03 0.233E-02
RMM: 14 -0.163317974829E+04 0.46615E-05 -0.20286E-05 1519 0.273E-03
3624 T= 1621. E= -.14737158E+04 F= -.16331797E+04 E0= -.16331881E+04 EK= 0.60143E+02 SP= 0.99E+02 SK= 0.56E-04
Information: wavefunction orthogonal band 1209 0.8812
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163296548786E+04 0.21427E+00 -0.13572E+00 2424 0.808E-01 0.552E-01
RMM: 2 -0.163307096586E+04 -0.10548E+00 -0.41546E-01 2931 0.317E-01 0.150E+00
RMM: 3 -0.163307976375E+04 -0.87979E-02 -0.52389E-02 2597 0.130E-01 0.167E+00
RMM: 4 -0.163351768934E+04 -0.43793E+00 -0.49602E-02 2524 0.113E-01 0.350E+00
RMM: 5 -0.163302848718E+04 0.48920E+00 -0.24056E-02 2500 0.882E-02 0.635E-01
RMM: 6 -0.163301622676E+04 0.12260E-01 -0.88400E-03 2507 0.554E-02 0.430E-01
RMM: 7 -0.163300994307E+04 0.62837E-02 -0.40489E-03 2477 0.371E-02 0.345E-01
RMM: 8 -0.163300978768E+04 0.15539E-03 -0.18428E-03 2449 0.270E-02 0.249E-01
RMM: 9 -0.163301335920E+04 -0.35715E-02 -0.18464E-03 2581 0.218E-02 0.332E-01
RMM: 10 -0.163300841211E+04 0.49471E-02 -0.13022E-03 2576 0.193E-02 0.158E-01
RMM: 11 -0.163300803971E+04 0.37241E-03 -0.50593E-04 2457 0.143E-02 0.109E-01
RMM: 12 -0.163300780036E+04 0.23935E-03 -0.16819E-04 2293 0.882E-03 0.437E-02
RMM: 13 -0.163300777748E+04 0.22879E-04 -0.50961E-05 1851 0.447E-03 0.240E-02
RMM: 14 -0.163300776832E+04 0.91630E-05 -0.20118E-05 1518 0.257E-03
3625 T= 1614. E= -.14737337E+04 F= -.16330078E+04 E0= -.16330204E+04 EK= 0.59880E+02 SP= 0.99E+02 SK= 0.53E-02
Information: wavefunction orthogonal band 1210 0.8957
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163264911123E+04 0.35867E+00 -0.13655E+00 2422 0.805E-01 0.581E-01
RMM: 2 -0.163272930226E+04 -0.80191E-01 -0.42007E-01 2939 0.317E-01 0.127E+00
RMM: 3 -0.163284620418E+04 -0.11690E+00 -0.54555E-02 2590 0.132E-01 0.237E+00
RMM: 4 -0.163281086866E+04 0.35336E-01 -0.36472E-02 2507 0.104E-01 0.203E+00
RMM: 5 -0.163279393232E+04 0.16936E-01 -0.20824E-02 2512 0.811E-02 0.127E+00
RMM: 6 -0.163270245889E+04 0.91473E-01 -0.79425E-03 2507 0.497E-02 0.477E-01
RMM: 7 -0.163269419998E+04 0.82589E-02 -0.41460E-03 2483 0.379E-02 0.302E-01
RMM: 8 -0.163269945506E+04 -0.52551E-02 -0.29157E-03 2535 0.290E-02 0.338E-01
RMM: 9 -0.163269543738E+04 0.40177E-02 -0.23056E-03 2565 0.243E-02 0.272E-01
RMM: 10 -0.163269246714E+04 0.29702E-02 -0.11095E-03 2491 0.203E-02 0.130E-01
RMM: 11 -0.163269236850E+04 0.98641E-04 -0.45897E-04 2435 0.141E-02 0.917E-02
RMM: 12 -0.163269223217E+04 0.13633E-03 -0.17710E-04 2311 0.880E-03 0.509E-02
RMM: 13 -0.163269213633E+04 0.95843E-04 -0.58286E-05 2001 0.454E-03 0.221E-02
RMM: 14 -0.163269212478E+04 0.11549E-04 -0.19118E-05 1500 0.258E-03 0.165E-02
RMM: 15 -0.163269212376E+04 0.10195E-05 -0.68752E-06 1345 0.159E-03
3626 T= 1601. E= -.14737382E+04 F= -.16326921E+04 E0= -.16327062E+04 EK= 0.59376E+02 SP= 0.10E+03 SK= 0.17E-01
Information: wavefunction orthogonal band 1199 0.8939
Information: wavefunction orthogonal band 1203 0.8924
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163202245924E+04 0.66967E+00 -0.14265E+00 2422 0.830E-01 0.588E-01
RMM: 2 -0.163210622248E+04 -0.83763E-01 -0.40852E-01 2922 0.324E-01 0.118E+00
RMM: 3 -0.163222236645E+04 -0.11614E+00 -0.57261E-02 2598 0.135E-01 0.227E+00
RMM: 4 -0.163273705568E+04 -0.51469E+00 -0.55869E-02 2552 0.116E-01 0.393E+00
RMM: 5 -0.163207820289E+04 0.65885E+00 -0.29165E-02 2500 0.976E-02 0.682E-01
RMM: 6 -0.163207400288E+04 0.42000E-02 -0.10472E-02 2534 0.583E-02 0.535E-01
RMM: 7 -0.163206825883E+04 0.57441E-02 -0.45811E-03 2479 0.387E-02 0.373E-01
RMM: 8 -0.163206634522E+04 0.19136E-02 -0.22626E-03 2479 0.281E-02 0.234E-01
RMM: 9 -0.163207102111E+04 -0.46759E-02 -0.22161E-03 2583 0.240E-02 0.325E-01
RMM: 10 -0.163206538793E+04 0.56332E-02 -0.13995E-03 2550 0.201E-02 0.185E-01
RMM: 11 -0.163206468813E+04 0.69980E-03 -0.60212E-04 2464 0.158E-02 0.772E-02
RMM: 12 -0.163206467259E+04 0.15543E-04 -0.19503E-04 2323 0.930E-03 0.566E-02
RMM: 13 -0.163206456757E+04 0.10501E-03 -0.76675E-05 2185 0.493E-03 0.308E-02
RMM: 14 -0.163206454202E+04 0.25555E-04 -0.24073E-05 1601 0.297E-03 0.171E-02
RMM: 15 -0.163206453976E+04 0.22593E-05 -0.95450E-06 1378 0.189E-03
3627 T= 1576. E= -.14737295E+04 F= -.16320645E+04 E0= -.16320804E+04 EK= 0.58477E+02 SP= 0.10E+03 SK= 0.33E-01
Information: wavefunction orthogonal band 1206 0.8862
Information: wavefunction orthogonal band 1207 0.8750
Information: wavefunction orthogonal band 1208 0.8959
Information: wavefunction orthogonal band 1209 0.8983
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163116317099E+04 0.90137E+00 -0.14140E+00 2420 0.845E-01 0.577E-01
RMM: 2 -0.163120424352E+04 -0.41073E-01 -0.36975E-01 2899 0.322E-01 0.420E-01
RMM: 3 -0.163167337156E+04 -0.46913E+00 -0.78568E-02 2605 0.145E-01 0.281E+00
RMM: 4 -0.163128562772E+04 0.38774E+00 -0.38626E-02 2454 0.112E-01 0.171E+00
RMM: 5 -0.163134617559E+04 -0.60548E-01 -0.19538E-02 2525 0.781E-02 0.216E+00
RMM: 6 -0.163120604900E+04 0.14013E+00 -0.85896E-03 2514 0.519E-02 0.462E-01
RMM: 7 -0.163120436458E+04 0.16844E-02 -0.48430E-03 2528 0.401E-02 0.323E-01
RMM: 8 -0.163120266050E+04 0.17041E-02 -0.19034E-03 2448 0.267E-02 0.215E-01
RMM: 9 -0.163120799301E+04 -0.53325E-02 -0.22861E-03 2621 0.248E-02 0.316E-01
RMM: 10 -0.163120323951E+04 0.47535E-02 -0.17868E-03 2613 0.211E-02 0.238E-01
RMM: 11 -0.163120197355E+04 0.12660E-02 -0.10074E-03 2533 0.189E-02 0.130E-01
RMM: 12 -0.163120149902E+04 0.47454E-03 -0.30503E-04 2416 0.112E-02 0.469E-02
RMM: 13 -0.163120143362E+04 0.65398E-04 -0.68460E-05 2095 0.530E-03 0.279E-02
RMM: 14 -0.163120142039E+04 0.13228E-04 -0.25900E-05 1598 0.280E-03 0.168E-02
RMM: 15 -0.163120141903E+04 0.13621E-05 -0.88070E-06 1378 0.180E-03
3628 T= 1545. E= -.14736904E+04 F= -.16312014E+04 E0= -.16312223E+04 EK= 0.57306E+02 SP= 0.10E+03 SK= 0.46E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163051592536E+04 0.68550E+00 -0.14310E+00 2421 0.860E-01 0.570E-01
RMM: 2 -0.163055657971E+04 -0.40654E-01 -0.35946E-01 2899 0.321E-01 0.580E-01
RMM: 3 -0.163099132432E+04 -0.43474E+00 -0.70966E-02 2581 0.145E-01 0.379E+00
RMM: 4 -0.163092239792E+04 0.68926E-01 -0.38940E-02 2506 0.109E-01 0.279E+00
RMM: 5 -0.163056374480E+04 0.35865E+00 -0.16514E-02 2468 0.786E-02 0.641E-01
RMM: 6 -0.163056404155E+04 -0.29675E-03 -0.10559E-02 2568 0.542E-02 0.507E-01
RMM: 7 -0.163055618871E+04 0.78528E-02 -0.46969E-03 2481 0.387E-02 0.375E-01
RMM: 8 -0.163055344326E+04 0.27454E-02 -0.17117E-03 2429 0.268E-02 0.194E-01
RMM: 9 -0.163056191082E+04 -0.84676E-02 -0.27736E-03 2674 0.257E-02 0.430E-01
RMM: 10 -0.163055391972E+04 0.79911E-02 -0.18429E-03 2619 0.219E-02 0.176E-01
RMM: 11 -0.163055287661E+04 0.10431E-02 -0.65926E-04 2468 0.165E-02 0.712E-02
RMM: 12 -0.163055282808E+04 0.48528E-04 -0.17981E-04 2334 0.885E-03 0.456E-02
RMM: 13 -0.163055278254E+04 0.45538E-04 -0.71660E-05 2080 0.434E-03 0.252E-02
RMM: 14 -0.163055276522E+04 0.17323E-04 -0.18626E-05 1482 0.256E-03 0.132E-02
RMM: 15 -0.163055276489E+04 0.33072E-06 -0.79657E-06 1374 0.171E-03
3629 T= 1518. E= -.14736566E+04 F= -.16305528E+04 E0= -.16305808E+04 EK= 0.56308E+02 SP= 0.10E+03 SK= 0.53E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163047478077E+04 0.77984E-01 -0.13411E+00 2420 0.834E-01 0.585E-01
RMM: 2 -0.163051342246E+04 -0.38642E-01 -0.35475E-01 2901 0.312E-01 0.519E-01
RMM: 3 -0.163067630473E+04 -0.16288E+00 -0.71391E-02 2560 0.149E-01 0.277E+00
RMM: 4 -0.163086570738E+04 -0.18940E+00 -0.36919E-02 2512 0.105E-01 0.292E+00
RMM: 5 -0.163056834801E+04 0.29736E+00 -0.18870E-02 2473 0.813E-02 0.122E+00
RMM: 6 -0.163054122785E+04 0.27120E-01 -0.10238E-02 2542 0.544E-02 0.753E-01
RMM: 7 -0.163051338263E+04 0.27845E-01 -0.62763E-03 2521 0.442E-02 0.328E-01
RMM: 8 -0.163051874389E+04 -0.53613E-02 -0.30144E-03 2493 0.316E-02 0.410E-01
RMM: 9 -0.163051336265E+04 0.53812E-02 -0.19073E-03 2507 0.237E-02 0.237E-01
RMM: 10 -0.163051216062E+04 0.12020E-02 -0.15095E-03 2542 0.225E-02 0.193E-01
RMM: 11 -0.163051145275E+04 0.70787E-03 -0.84935E-04 2508 0.174E-02 0.119E-01
RMM: 12 -0.163051105358E+04 0.39917E-03 -0.28913E-04 2402 0.109E-02 0.637E-02
RMM: 13 -0.163051096260E+04 0.90978E-04 -0.80935E-05 2198 0.590E-03 0.266E-02
RMM: 14 -0.163051095241E+04 0.10190E-04 -0.29803E-05 1627 0.308E-03 0.174E-02
RMM: 15 -0.163051095103E+04 0.13774E-05 -0.93812E-06 1373 0.188E-03
3630 T= 1506. E= -.14736687E+04 F= -.16305110E+04 E0= -.16305442E+04 EK= 0.55860E+02 SP= 0.10E+03 SK= 0.57E-01
Information: wavefunction orthogonal band 1208 0.8652
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163087076754E+04 -0.35982E+00 -0.12364E+00 2420 0.796E-01 0.570E-01
RMM: 2 -0.163095228791E+04 -0.81520E-01 -0.33643E-01 2911 0.302E-01 0.932E-01
RMM: 3 -0.163103797598E+04 -0.85688E-01 -0.55062E-02 2589 0.130E-01 0.172E+00
RMM: 4 -0.163122393076E+04 -0.18595E+00 -0.38589E-02 2508 0.104E-01 0.274E+00
RMM: 5 -0.163099675867E+04 0.22717E+00 -0.18331E-02 2505 0.762E-02 0.194E+00
RMM: 6 -0.163090742460E+04 0.89334E-01 -0.11764E-02 2510 0.632E-02 0.351E-01
RMM: 7 -0.163090851905E+04 -0.10945E-02 -0.55954E-03 2556 0.402E-02 0.326E-01
RMM: 8 -0.163090596820E+04 0.25508E-02 -0.19247E-03 2437 0.271E-02 0.208E-01
RMM: 9 -0.163090845159E+04 -0.24834E-02 -0.16510E-03 2535 0.224E-02 0.275E-01
RMM: 10 -0.163090700827E+04 0.14433E-02 -0.13543E-03 2587 0.183E-02 0.210E-01
RMM: 11 -0.163090506874E+04 0.19395E-02 -0.63239E-04 2496 0.156E-02 0.948E-02
RMM: 12 -0.163090498399E+04 0.84753E-04 -0.21298E-04 2333 0.954E-03 0.602E-02
RMM: 13 -0.163090492010E+04 0.63888E-04 -0.61393E-05 2037 0.507E-03 0.293E-02
RMM: 14 -0.163090490708E+04 0.13028E-04 -0.22003E-05 1563 0.284E-03 0.165E-02
RMM: 15 -0.163090490740E+04 -0.32621E-06 -0.85503E-06 1367 0.180E-03
3631 T= 1505. E= -.14737007E+04 F= -.16309049E+04 E0= -.16309367E+04 EK= 0.55824E+02 SP= 0.10E+03 SK= 0.58E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163117534031E+04 -0.27043E+00 -0.13799E+00 2422 0.840E-01 0.618E-01
RMM: 2 -0.163124448364E+04 -0.69143E-01 -0.35674E-01 2893 0.317E-01 0.728E-01
RMM: 3 -0.163148811156E+04 -0.24363E+00 -0.66117E-02 2588 0.139E-01 0.241E+00
RMM: 4 -0.163141234104E+04 0.75771E-01 -0.46976E-02 2474 0.119E-01 0.265E+00
RMM: 5 -0.163152806170E+04 -0.11572E+00 -0.28625E-02 2511 0.926E-02 0.294E+00
RMM: 6 -0.163121536496E+04 0.31270E+00 -0.14789E-02 2481 0.728E-02 0.425E-01
RMM: 7 -0.163121565783E+04 -0.29287E-03 -0.81051E-03 2551 0.495E-02 0.344E-01
RMM: 8 -0.163121225199E+04 0.34058E-02 -0.21738E-03 2428 0.295E-02 0.204E-01
RMM: 9 -0.163121504199E+04 -0.27900E-02 -0.16443E-03 2506 0.230E-02 0.258E-01
RMM: 10 -0.163121371349E+04 0.13285E-02 -0.14625E-03 2583 0.188E-02 0.224E-01
RMM: 11 -0.163121175270E+04 0.19608E-02 -0.75370E-04 2503 0.167E-02 0.101E-01
RMM: 12 -0.163121164233E+04 0.11037E-03 -0.30298E-04 2437 0.109E-02 0.654E-02
RMM: 13 -0.163121148121E+04 0.16112E-03 -0.92533E-05 2257 0.612E-03 0.309E-02
RMM: 14 -0.163121146452E+04 0.16691E-04 -0.31779E-05 1640 0.342E-03 0.210E-02
RMM: 15 -0.163121146054E+04 0.39815E-05 -0.13688E-05 1407 0.227E-03
3632 T= 1502. E= -.14737161E+04 F= -.16312115E+04 E0= -.16312357E+04 EK= 0.55713E+02 SP= 0.10E+03 SK= 0.59E-01
Information: wavefunction orthogonal band 1205 0.8969
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163114098550E+04 0.70479E-01 -0.15334E+00 2420 0.883E-01 0.673E-01
RMM: 2 -0.163121579675E+04 -0.74811E-01 -0.38697E-01 2896 0.332E-01 0.124E+00
RMM: 3 -0.163144376405E+04 -0.22797E+00 -0.63975E-02 2586 0.142E-01 0.298E+00
RMM: 4 -0.163131018954E+04 0.13357E+00 -0.33923E-02 2608 0.962E-02 0.133E+00
RMM: 5 -0.163123855775E+04 0.71632E-01 -0.13918E-02 2488 0.661E-02 0.122E+00
RMM: 6 -0.163118862240E+04 0.49935E-01 -0.10304E-02 2532 0.534E-02 0.527E-01
RMM: 7 -0.163118379140E+04 0.48310E-02 -0.53234E-03 2523 0.406E-02 0.334E-01
RMM: 8 -0.163118940856E+04 -0.56172E-02 -0.31763E-03 2515 0.307E-02 0.424E-01
RMM: 9 -0.163118248884E+04 0.69197E-02 -0.19769E-03 2513 0.241E-02 0.242E-01
RMM: 10 -0.163118134669E+04 0.11422E-02 -0.11903E-03 2496 0.210E-02 0.179E-01
RMM: 11 -0.163118100573E+04 0.34096E-03 -0.66650E-04 2479 0.163E-02 0.128E-01
RMM: 12 -0.163118058375E+04 0.42198E-03 -0.24196E-04 2385 0.104E-02 0.490E-02
RMM: 13 -0.163118053180E+04 0.51951E-04 -0.65005E-05 2105 0.539E-03 0.238E-02
RMM: 14 -0.163118052495E+04 0.68553E-05 -0.21499E-05 1516 0.276E-03
3633 T= 1491. E= -.14736974E+04 F= -.16311805E+04 E0= -.16311961E+04 EK= 0.55300E+02 SP= 0.10E+03 SK= 0.58E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163099625810E+04 0.18427E+00 -0.15444E+00 2420 0.882E-01 0.647E-01
RMM: 2 -0.163106732314E+04 -0.71065E-01 -0.40300E-01 2900 0.333E-01 0.874E-01
RMM: 3 -0.163139636231E+04 -0.32904E+00 -0.69145E-02 2611 0.143E-01 0.351E+00
RMM: 4 -0.163135579597E+04 0.40566E-01 -0.57654E-02 2509 0.126E-01 0.239E+00
RMM: 5 -0.163126204796E+04 0.93748E-01 -0.34803E-02 2522 0.989E-02 0.237E+00
RMM: 6 -0.163104442785E+04 0.21762E+00 -0.18114E-02 2505 0.765E-02 0.524E-01
RMM: 7 -0.163104505807E+04 -0.63022E-03 -0.80176E-03 2536 0.488E-02 0.418E-01
RMM: 8 -0.163104758036E+04 -0.25223E-02 -0.47076E-03 2516 0.354E-02 0.505E-01
RMM: 9 -0.163103881645E+04 0.87639E-02 -0.20982E-03 2473 0.275E-02 0.192E-01
RMM: 10 -0.163103864191E+04 0.17454E-03 -0.10545E-03 2455 0.207E-02 0.167E-01
RMM: 11 -0.163103841490E+04 0.22701E-03 -0.60169E-04 2445 0.164E-02 0.113E-01
RMM: 12 -0.163103825442E+04 0.16048E-03 -0.22834E-04 2328 0.103E-02 0.521E-02
RMM: 13 -0.163103820300E+04 0.51417E-04 -0.81398E-05 2177 0.542E-03 0.298E-02
RMM: 14 -0.163103819375E+04 0.92479E-05 -0.29215E-05 1620 0.314E-03
3634 T= 1477. E= -.14736602E+04 F= -.16310382E+04 E0= -.16310475E+04 EK= 0.54805E+02 SP= 0.10E+03 SK= 0.54E-01
Information: wavefunction orthogonal band 1200 0.8810
Information: wavefunction orthogonal band 1208 0.8761
Information: wavefunction orthogonal band 1210 0.8927
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163116146359E+04 -0.12326E+00 -0.13897E+00 2421 0.840E-01 0.577E-01
RMM: 2 -0.163120983748E+04 -0.48374E-01 -0.37537E-01 2918 0.315E-01 0.553E-01
RMM: 3 -0.163169553864E+04 -0.48570E+00 -0.70545E-02 2603 0.141E-01 0.388E+00
RMM: 4 -0.163150102753E+04 0.19451E+00 -0.43688E-02 2482 0.115E-01 0.256E+00
RMM: 5 -0.163131957990E+04 0.18145E+00 -0.24091E-02 2492 0.881E-02 0.182E+00
RMM: 6 -0.163120614284E+04 0.11344E+00 -0.14143E-02 2503 0.679E-02 0.515E-01
RMM: 7 -0.163120561813E+04 0.52471E-03 -0.64000E-03 2509 0.453E-02 0.376E-01
RMM: 8 -0.163120881839E+04 -0.32003E-02 -0.34165E-03 2509 0.317E-02 0.412E-01
RMM: 9 -0.163120194394E+04 0.68744E-02 -0.17767E-03 2496 0.225E-02 0.192E-01
RMM: 10 -0.163120121539E+04 0.72855E-03 -0.10474E-03 2485 0.197E-02 0.161E-01
RMM: 11 -0.163120080308E+04 0.41231E-03 -0.53353E-04 2442 0.155E-02 0.906E-02
RMM: 12 -0.163120069281E+04 0.11027E-03 -0.19511E-04 2364 0.946E-03 0.501E-02
RMM: 13 -0.163120065547E+04 0.37340E-04 -0.73656E-05 2127 0.506E-03 0.280E-02
RMM: 14 -0.163120064297E+04 0.12499E-04 -0.25176E-05 1598 0.305E-03 0.201E-02
RMM: 15 -0.163120063991E+04 0.30572E-05 -0.10707E-05 1380 0.202E-03
3635 T= 1472. E= -.14736484E+04 F= -.16312006E+04 E0= -.16312070E+04 EK= 0.54612E+02 SP= 0.10E+03 SK= 0.47E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163183111610E+04 -0.63047E+00 -0.12854E+00 2420 0.806E-01 0.557E-01
RMM: 2 -0.163194694778E+04 -0.11583E+00 -0.36366E-01 2922 0.305E-01 0.149E+00
RMM: 3 -0.163196697874E+04 -0.20031E-01 -0.51076E-02 2606 0.128E-01 0.189E+00
RMM: 4 -0.163212304766E+04 -0.15607E+00 -0.41226E-02 2606 0.991E-02 0.197E+00
RMM: 5 -0.163197636355E+04 0.14668E+00 -0.22766E-02 2509 0.787E-02 0.177E+00
RMM: 6 -0.163187188506E+04 0.10448E+00 -0.13236E-02 2517 0.643E-02 0.439E-01
RMM: 7 -0.163187302522E+04 -0.11402E-02 -0.52776E-03 2554 0.390E-02 0.344E-01
RMM: 8 -0.163187509801E+04 -0.20728E-02 -0.32036E-03 2525 0.286E-02 0.361E-01
RMM: 9 -0.163186954780E+04 0.55502E-02 -0.18567E-03 2512 0.240E-02 0.218E-01
RMM: 10 -0.163186844754E+04 0.11003E-02 -0.92279E-04 2477 0.192E-02 0.118E-01
RMM: 11 -0.163186837530E+04 0.72235E-04 -0.42614E-04 2437 0.139E-02 0.742E-02
RMM: 12 -0.163186826540E+04 0.10990E-03 -0.14691E-04 2330 0.836E-03 0.486E-02
RMM: 13 -0.163186822685E+04 0.38550E-04 -0.49774E-05 1883 0.457E-03 0.215E-02
RMM: 14 -0.163186822510E+04 0.17546E-05 -0.20701E-05 1502 0.271E-03
3636 T= 1481. E= -.14736588E+04 F= -.16318682E+04 E0= -.16318749E+04 EK= 0.54927E+02 SP= 0.10E+03 SK= 0.42E-01
Information: wavefunction orthogonal band 1210 0.8813
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163288754703E+04 -0.10193E+01 -0.12478E+00 2420 0.804E-01 0.581E-01
RMM: 2 -0.163314912022E+04 -0.26157E+00 -0.35519E-01 2904 0.305E-01 0.221E+00
RMM: 3 -0.163300044031E+04 0.14868E+00 -0.56654E-02 2558 0.134E-01 0.173E+00
RMM: 4 -0.163322006588E+04 -0.21963E+00 -0.50954E-02 2581 0.110E-01 0.267E+00
RMM: 5 -0.163306344013E+04 0.15663E+00 -0.35234E-02 2548 0.936E-02 0.157E+00
RMM: 6 -0.163293160608E+04 0.13183E+00 -0.17567E-02 2512 0.746E-02 0.572E-01
RMM: 7 -0.163292431101E+04 0.72951E-02 -0.60174E-03 2502 0.440E-02 0.291E-01
RMM: 8 -0.163293565314E+04 -0.11342E-01 -0.40600E-03 2544 0.315E-02 0.545E-01
RMM: 9 -0.163292308275E+04 0.12570E-01 -0.23955E-03 2523 0.267E-02 0.202E-01
RMM: 10 -0.163292237965E+04 0.70310E-03 -0.10329E-03 2471 0.202E-02 0.147E-01
RMM: 11 -0.163292226470E+04 0.11495E-03 -0.53922E-04 2459 0.150E-02 0.109E-01
RMM: 12 -0.163292206551E+04 0.19919E-03 -0.19417E-04 2336 0.958E-03 0.506E-02
RMM: 13 -0.163292202450E+04 0.41008E-04 -0.64591E-05 2037 0.525E-03 0.226E-02
RMM: 14 -0.163292202317E+04 0.13335E-05 -0.26417E-05 1592 0.300E-03
3637 T= 1500. E= -.14736768E+04 F= -.16329220E+04 E0= -.16329318E+04 EK= 0.55635E+02 SP= 0.10E+03 SK= 0.40E-01
Information: wavefunction orthogonal band 1209 0.8982
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163402984902E+04 -0.11078E+01 -0.12764E+00 2421 0.815E-01 0.603E-01
RMM: 2 -0.163427969419E+04 -0.24985E+00 -0.35935E-01 2899 0.308E-01 0.234E+00
RMM: 3 -0.163411478305E+04 0.16491E+00 -0.57233E-02 2562 0.135E-01 0.137E+00
RMM: 4 -0.163473165403E+04 -0.61687E+00 -0.60018E-02 2573 0.116E-01 0.388E+00
RMM: 5 -0.163413981021E+04 0.59184E+00 -0.39795E-02 2541 0.105E-01 0.137E+00
RMM: 6 -0.163406956415E+04 0.70246E-01 -0.13348E-02 2470 0.696E-02 0.421E-01
RMM: 7 -0.163407446027E+04 -0.48961E-02 -0.63394E-03 2571 0.407E-02 0.420E-01
RMM: 8 -0.163407287016E+04 0.15901E-02 -0.42364E-03 2531 0.328E-02 0.406E-01
RMM: 9 -0.163406639296E+04 0.64772E-02 -0.18423E-03 2472 0.258E-02 0.176E-01
RMM: 10 -0.163406624319E+04 0.14977E-03 -0.99550E-04 2474 0.193E-02 0.145E-01
RMM: 11 -0.163406597391E+04 0.26928E-03 -0.55189E-04 2471 0.150E-02 0.929E-02
RMM: 12 -0.163406576232E+04 0.21159E-03 -0.18482E-04 2332 0.917E-03 0.505E-02
RMM: 13 -0.163406571625E+04 0.46068E-04 -0.62071E-05 2025 0.500E-03 0.245E-02
RMM: 14 -0.163406570855E+04 0.76994E-05 -0.26510E-05 1608 0.291E-03
3638 T= 1521. E= -.14737041E+04 F= -.16340657E+04 E0= -.16340778E+04 EK= 0.56419E+02 SP= 0.10E+03 SK= 0.42E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163489180816E+04 -0.82609E+00 -0.13078E+00 2422 0.816E-01 0.600E-01
RMM: 2 -0.163493432727E+04 -0.42519E-01 -0.36588E-01 2913 0.310E-01 0.440E-01
RMM: 3 -0.163557968600E+04 -0.64536E+00 -0.78361E-02 2561 0.148E-01 0.361E+00
RMM: 4 -0.163510468869E+04 0.47500E+00 -0.45418E-02 2461 0.121E-01 0.209E+00
RMM: 5 -0.163507373367E+04 0.30955E-01 -0.21724E-02 2549 0.823E-02 0.233E+00
RMM: 6 -0.163493247735E+04 0.14126E+00 -0.12649E-02 2497 0.632E-02 0.430E-01
RMM: 7 -0.163493432651E+04 -0.18492E-02 -0.59769E-03 2537 0.440E-02 0.353E-01
RMM: 8 -0.163493254568E+04 0.17808E-02 -0.19512E-03 2447 0.265E-02 0.244E-01
RMM: 9 -0.163493294831E+04 -0.40263E-03 -0.13729E-03 2500 0.193E-02 0.252E-01
RMM: 10 -0.163493044656E+04 0.25018E-02 -0.95186E-04 2505 0.186E-02 0.124E-01
RMM: 11 -0.163493033511E+04 0.11145E-03 -0.45735E-04 2451 0.143E-02 0.754E-02
RMM: 12 -0.163493028275E+04 0.52358E-04 -0.20326E-04 2366 0.878E-03 0.610E-02
RMM: 13 -0.163493014762E+04 0.13513E-03 -0.63405E-05 2087 0.498E-03 0.254E-02
RMM: 14 -0.163493013590E+04 0.11719E-04 -0.22630E-05 1553 0.286E-03 0.166E-02
RMM: 15 -0.163493013541E+04 0.48432E-06 -0.91046E-06 1379 0.185E-03
3639 T= 1534. E= -.14737269E+04 F= -.16349301E+04 E0= -.16349415E+04 EK= 0.56906E+02 SP= 0.10E+03 SK= 0.48E-01
Information: wavefunction orthogonal band 1201 0.8816
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163518073597E+04 -0.25060E+00 -0.12960E+00 2421 0.800E-01 0.583E-01
RMM: 2 -0.163536689689E+04 -0.18616E+00 -0.37646E-01 2912 0.312E-01 0.198E+00
RMM: 3 -0.163528619292E+04 0.80704E-01 -0.57121E-02 2587 0.134E-01 0.159E+00
RMM: 4 -0.163560318407E+04 -0.31699E+00 -0.49734E-02 2590 0.107E-01 0.257E+00
RMM: 5 -0.163534425048E+04 0.25893E+00 -0.31391E-02 2533 0.914E-02 0.199E+00
RMM: 6 -0.163522242405E+04 0.12183E+00 -0.15960E-02 2517 0.724E-02 0.388E-01
RMM: 7 -0.163522547582E+04 -0.30518E-02 -0.66971E-03 2567 0.429E-02 0.355E-01
RMM: 8 -0.163522993304E+04 -0.44572E-02 -0.40183E-03 2545 0.313E-02 0.424E-01
RMM: 9 -0.163522046833E+04 0.94647E-02 -0.19890E-03 2494 0.251E-02 0.179E-01
RMM: 10 -0.163522027298E+04 0.19535E-03 -0.89920E-04 2451 0.193E-02 0.153E-01
RMM: 11 -0.163521997090E+04 0.30208E-03 -0.42281E-04 2423 0.140E-02 0.778E-02
RMM: 12 -0.163521992775E+04 0.43148E-04 -0.14740E-04 2309 0.803E-03 0.487E-02
RMM: 13 -0.163521985282E+04 0.74934E-04 -0.59129E-05 1996 0.458E-03 0.270E-02
RMM: 14 -0.163521983848E+04 0.14337E-04 -0.21493E-05 1537 0.278E-03 0.149E-02
RMM: 15 -0.163521983553E+04 0.29439E-05 -0.88331E-06 1378 0.185E-03
3640 T= 1531. E= -.14737272E+04 F= -.16352198E+04 E0= -.16352301E+04 EK= 0.56807E+02 SP= 0.10E+03 SK= 0.57E-01
Information: wavefunction orthogonal band 1210 0.8972
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163487737764E+04 0.34246E+00 -0.13054E+00 2421 0.802E-01 0.536E-01
RMM: 2 -0.163501762001E+04 -0.14024E+00 -0.37557E-01 2915 0.312E-01 0.129E+00
RMM: 3 -0.163500274222E+04 0.14878E-01 -0.56442E-02 2601 0.132E-01 0.159E+00
RMM: 4 -0.163517957165E+04 -0.17683E+00 -0.40679E-02 2539 0.105E-01 0.275E+00
RMM: 5 -0.163506526048E+04 0.11431E+00 -0.26554E-02 2513 0.857E-02 0.213E+00
RMM: 6 -0.163492015865E+04 0.14510E+00 -0.13200E-02 2493 0.696E-02 0.407E-01
RMM: 7 -0.163492319710E+04 -0.30384E-02 -0.60780E-03 2551 0.412E-02 0.352E-01
RMM: 8 -0.163492559867E+04 -0.24016E-02 -0.42540E-03 2562 0.320E-02 0.454E-01
RMM: 9 -0.163491648168E+04 0.91170E-02 -0.18705E-03 2481 0.258E-02 0.169E-01
RMM: 10 -0.163491655361E+04 -0.71930E-04 -0.10228E-03 2493 0.197E-02 0.146E-01
RMM: 11 -0.163491636499E+04 0.18863E-03 -0.51332E-04 2460 0.147E-02 0.105E-01
RMM: 12 -0.163491618409E+04 0.18090E-03 -0.18509E-04 2340 0.893E-03 0.561E-02
RMM: 13 -0.163491608216E+04 0.10193E-03 -0.68137E-05 2110 0.517E-03 0.216E-02
RMM: 14 -0.163491607642E+04 0.57415E-05 -0.24128E-05 1571 0.286E-03
3641 T= 1513. E= -.14737005E+04 F= -.16349161E+04 E0= -.16349275E+04 EK= 0.56116E+02 SP= 0.11E+03 SK= 0.62E-01
Information: wavefunction orthogonal band 1203 0.8912
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163427612573E+04 0.63996E+00 -0.13024E+00 2421 0.802E-01 0.509E-01
RMM: 2 -0.163434904835E+04 -0.72923E-01 -0.37105E-01 2932 0.309E-01 0.834E-01
RMM: 3 -0.163442181752E+04 -0.72769E-01 -0.52468E-02 2628 0.127E-01 0.166E+00
RMM: 4 -0.163440268220E+04 0.19135E-01 -0.31163E-02 2491 0.977E-02 0.154E+00
RMM: 5 -0.163446783205E+04 -0.65150E-01 -0.15295E-02 2487 0.711E-02 0.222E+00
RMM: 6 -0.163431736513E+04 0.15047E+00 -0.67976E-03 2468 0.491E-02 0.382E-01
RMM: 7 -0.163431898021E+04 -0.16151E-02 -0.45707E-03 2533 0.386E-02 0.348E-01
RMM: 8 -0.163432335638E+04 -0.43762E-02 -0.34834E-03 2561 0.303E-02 0.393E-01
RMM: 9 -0.163431615069E+04 0.72057E-02 -0.21432E-03 2555 0.246E-02 0.212E-01
RMM: 10 -0.163431473313E+04 0.14176E-02 -0.98924E-04 2485 0.195E-02 0.128E-01
RMM: 11 -0.163431457113E+04 0.16201E-03 -0.42139E-04 2439 0.137E-02 0.102E-01
RMM: 12 -0.163431445606E+04 0.11507E-03 -0.14728E-04 2305 0.836E-03 0.464E-02
RMM: 13 -0.163431441876E+04 0.37295E-04 -0.50316E-05 1835 0.439E-03 0.213E-02
RMM: 14 -0.163431441611E+04 0.26563E-05 -0.16662E-05 1432 0.254E-03
3642 T= 1486. E= -.14736711E+04 F= -.16343144E+04 E0= -.16343268E+04 EK= 0.55124E+02 SP= 0.11E+03 SK= 0.62E-01
Information: wavefunction orthogonal band 1205 0.8821
Information: wavefunction orthogonal band 1208 0.8917
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163379087786E+04 0.52354E+00 -0.12153E+00 2421 0.774E-01 0.526E-01
RMM: 2 -0.163385633130E+04 -0.65453E-01 -0.34935E-01 2942 0.297E-01 0.110E+00
RMM: 3 -0.163393312642E+04 -0.76795E-01 -0.46904E-02 2605 0.123E-01 0.192E+00
RMM: 4 -0.163390542713E+04 0.27699E-01 -0.26208E-02 2501 0.908E-02 0.170E+00
RMM: 5 -0.163389405192E+04 0.11375E-01 -0.12557E-02 2485 0.649E-02 0.109E+00
RMM: 6 -0.163383253977E+04 0.61512E-01 -0.56321E-03 2527 0.419E-02 0.405E-01
RMM: 7 -0.163382892891E+04 0.36109E-02 -0.33993E-03 2485 0.345E-02 0.293E-01
RMM: 8 -0.163383805625E+04 -0.91273E-02 -0.34641E-03 2620 0.293E-02 0.453E-01
RMM: 9 -0.163382803797E+04 0.10018E-01 -0.21983E-03 2577 0.245E-02 0.190E-01
RMM: 10 -0.163382726937E+04 0.76860E-03 -0.11573E-03 2513 0.201E-02 0.171E-01
RMM: 11 -0.163382670923E+04 0.56013E-03 -0.53093E-04 2466 0.146E-02 0.879E-02
RMM: 12 -0.163382654586E+04 0.16338E-03 -0.15063E-04 2300 0.842E-03 0.459E-02
RMM: 13 -0.163382651758E+04 0.28274E-04 -0.48414E-05 1818 0.423E-03 0.222E-02
RMM: 14 -0.163382650970E+04 0.78812E-05 -0.14326E-05 1395 0.239E-03
3643 T= 1462. E= -.14736513E+04 F= -.16338265E+04 E0= -.16338383E+04 EK= 0.54255E+02 SP= 0.11E+03 SK= 0.55E-01
Information: wavefunction orthogonal band 1210 0.8767
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163366997500E+04 0.15654E+00 -0.10909E+00 2423 0.735E-01 0.527E-01
RMM: 2 -0.163371364483E+04 -0.43670E-01 -0.30858E-01 2944 0.281E-01 0.730E-01
RMM: 3 -0.163394283969E+04 -0.22919E+00 -0.48614E-02 2570 0.123E-01 0.276E+00
RMM: 4 -0.163385202819E+04 0.90811E-01 -0.30372E-02 2563 0.915E-02 0.141E+00
RMM: 5 -0.163376882866E+04 0.83200E-01 -0.12933E-02 2486 0.638E-02 0.158E+00
RMM: 6 -0.163370477569E+04 0.64053E-01 -0.84056E-03 2516 0.516E-02 0.385E-01
RMM: 7 -0.163370372854E+04 0.10471E-02 -0.42109E-03 2521 0.375E-02 0.309E-01
RMM: 8 -0.163370418965E+04 -0.46110E-03 -0.18181E-03 2456 0.259E-02 0.263E-01
RMM: 9 -0.163370552758E+04 -0.13379E-02 -0.15690E-03 2549 0.207E-02 0.280E-01
RMM: 10 -0.163370195780E+04 0.35698E-02 -0.11132E-03 2540 0.189E-02 0.141E-01
RMM: 11 -0.163370167492E+04 0.28289E-03 -0.40862E-04 2418 0.135E-02 0.855E-02
RMM: 12 -0.163370157149E+04 0.10343E-03 -0.13260E-04 2291 0.789E-03 0.445E-02
RMM: 13 -0.163370154437E+04 0.27115E-04 -0.44230E-05 1765 0.414E-03 0.189E-02
RMM: 14 -0.163370154295E+04 0.14195E-05 -0.13862E-05 1401 0.225E-03
3644 T= 1449. E= -.14736504E+04 F= -.16337015E+04 E0= -.16337126E+04 EK= 0.53770E+02 SP= 0.11E+03 SK= 0.44E-01
Information: wavefunction orthogonal band 1208 0.8976
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163381372351E+04 -0.11218E+00 -0.10452E+00 2423 0.718E-01 0.503E-01
RMM: 2 -0.163391463843E+04 -0.10091E+00 -0.30258E-01 2933 0.279E-01 0.143E+00
RMM: 3 -0.163389281335E+04 0.21825E-01 -0.41514E-02 2614 0.115E-01 0.134E+00
RMM: 4 -0.163402118585E+04 -0.12837E+00 -0.33362E-02 2587 0.906E-02 0.188E+00
RMM: 5 -0.163391920519E+04 0.10198E+00 -0.16473E-02 2491 0.692E-02 0.136E+00
RMM: 6 -0.163384935287E+04 0.69852E-01 -0.97755E-03 2520 0.553E-02 0.455E-01
RMM: 7 -0.163384493814E+04 0.44147E-02 -0.40210E-03 2493 0.369E-02 0.226E-01
RMM: 8 -0.163384570210E+04 -0.76397E-03 -0.14507E-03 2446 0.235E-02 0.234E-01
RMM: 9 -0.163384839133E+04 -0.26892E-02 -0.15501E-03 2596 0.201E-02 0.295E-01
RMM: 10 -0.163384456946E+04 0.38219E-02 -0.11391E-03 2590 0.178E-02 0.150E-01
RMM: 11 -0.163384406218E+04 0.50728E-03 -0.39883E-04 2432 0.130E-02 0.822E-02
RMM: 12 -0.163384398738E+04 0.74800E-04 -0.13699E-04 2296 0.768E-03 0.449E-02
RMM: 13 -0.163384393795E+04 0.49438E-04 -0.41189E-05 1745 0.411E-03 0.209E-02
RMM: 14 -0.163384393497E+04 0.29744E-05 -0.15605E-05 1413 0.239E-03
3645 T= 1444. E= -.14736651E+04 F= -.16338439E+04 E0= -.16338556E+04 EK= 0.53582E+02 SP= 0.11E+03 SK= 0.33E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163395354521E+04 -0.10961E+00 -0.10821E+00 2423 0.723E-01 0.520E-01
RMM: 2 -0.163404154004E+04 -0.87995E-01 -0.31621E-01 2940 0.286E-01 0.130E+00
RMM: 3 -0.163405780069E+04 -0.16261E-01 -0.43809E-02 2599 0.118E-01 0.162E+00
RMM: 4 -0.163421043308E+04 -0.15263E+00 -0.34853E-02 2497 0.101E-01 0.276E+00
RMM: 5 -0.163407356246E+04 0.13687E+00 -0.19328E-02 2501 0.776E-02 0.110E+00
RMM: 6 -0.163398854178E+04 0.85021E-01 -0.75307E-03 2477 0.521E-02 0.319E-01
RMM: 7 -0.163398714152E+04 0.14003E-02 -0.37692E-03 2493 0.357E-02 0.324E-01
RMM: 8 -0.163398792331E+04 -0.78179E-03 -0.19155E-03 2470 0.267E-02 0.267E-01
RMM: 9 -0.163398846279E+04 -0.53948E-03 -0.15333E-03 2556 0.197E-02 0.245E-01
RMM: 10 -0.163398580060E+04 0.26622E-02 -0.10640E-03 2549 0.181E-02 0.124E-01
RMM: 11 -0.163398554509E+04 0.25551E-03 -0.40661E-04 2453 0.127E-02 0.978E-02
RMM: 12 -0.163398529999E+04 0.24510E-03 -0.14542E-04 2303 0.793E-03 0.415E-02
RMM: 13 -0.163398526910E+04 0.30886E-04 -0.45950E-05 1770 0.428E-03 0.225E-02
RMM: 14 -0.163398525952E+04 0.95778E-05 -0.16202E-05 1447 0.244E-03
3646 T= 1441. E= -.14736803E+04 F= -.16339853E+04 E0= -.16339979E+04 EK= 0.53443E+02 SP= 0.11E+03 SK= 0.22E-01
Information: wavefunction orthogonal band 1210 0.8918
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163388582401E+04 0.99445E-01 -0.11237E+00 2422 0.734E-01 0.519E-01
RMM: 2 -0.163394229300E+04 -0.56469E-01 -0.31857E-01 2926 0.290E-01 0.917E-01
RMM: 3 -0.163405190065E+04 -0.10961E+00 -0.45837E-02 2614 0.119E-01 0.215E+00
RMM: 4 -0.163400017119E+04 0.51729E-01 -0.23564E-02 2485 0.895E-02 0.166E+00
RMM: 5 -0.163398645745E+04 0.13714E-01 -0.12272E-02 2484 0.638E-02 0.111E+00
RMM: 6 -0.163392451810E+04 0.61939E-01 -0.61190E-03 2490 0.446E-02 0.364E-01
RMM: 7 -0.163391974490E+04 0.47732E-02 -0.26266E-03 2460 0.323E-02 0.270E-01
RMM: 8 -0.163391942427E+04 0.32062E-03 -0.13617E-03 2483 0.222E-02 0.182E-01
RMM: 9 -0.163392288605E+04 -0.34618E-02 -0.16720E-03 2636 0.194E-02 0.333E-01
RMM: 10 -0.163391865618E+04 0.42299E-02 -0.11338E-03 2578 0.184E-02 0.147E-01
RMM: 11 -0.163391841609E+04 0.24009E-03 -0.52821E-04 2492 0.140E-02 0.895E-02
RMM: 12 -0.163391824626E+04 0.16983E-03 -0.16296E-04 2299 0.856E-03 0.518E-02
RMM: 13 -0.163391819906E+04 0.47203E-04 -0.46045E-05 1797 0.446E-03 0.182E-02
RMM: 14 -0.163391819762E+04 0.14418E-05 -0.14589E-05 1427 0.230E-03
3647 T= 1433. E= -.14736817E+04 F= -.16339182E+04 E0= -.16339305E+04 EK= 0.53163E+02 SP= 0.11E+03 SK= 0.13E-01
Information: wavefunction orthogonal band 1208 0.8919
Information: wavefunction orthogonal band 1209 0.8922
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163359256558E+04 0.32563E+00 -0.11430E+00 2420 0.745E-01 0.523E-01
RMM: 2 -0.163364022289E+04 -0.47657E-01 -0.32097E-01 2931 0.292E-01 0.624E-01
RMM: 3 -0.163385444212E+04 -0.21422E+00 -0.51388E-02 2591 0.124E-01 0.237E+00
RMM: 4 -0.163391507207E+04 -0.60630E-01 -0.33755E-02 2486 0.100E-01 0.284E+00
RMM: 5 -0.163366682863E+04 0.24824E+00 -0.14621E-02 2474 0.720E-02 0.120E+00
RMM: 6 -0.163362830284E+04 0.38526E-01 -0.82230E-03 2487 0.535E-02 0.381E-01
RMM: 7 -0.163362813502E+04 0.16782E-03 -0.43466E-03 2539 0.362E-02 0.276E-01
RMM: 8 -0.163363207763E+04 -0.39426E-02 -0.25168E-03 2526 0.263E-02 0.329E-01
RMM: 9 -0.163362702547E+04 0.50522E-02 -0.14446E-03 2505 0.203E-02 0.203E-01
RMM: 10 -0.163362579560E+04 0.12299E-02 -0.93283E-04 2509 0.185E-02 0.133E-01
RMM: 11 -0.163362559373E+04 0.20187E-03 -0.42004E-04 2429 0.137E-02 0.760E-02
RMM: 12 -0.163362551185E+04 0.81881E-04 -0.14050E-04 2302 0.793E-03 0.455E-02
RMM: 13 -0.163362546997E+04 0.41879E-04 -0.52750E-05 1913 0.425E-03 0.256E-02
RMM: 14 -0.163362545037E+04 0.19602E-04 -0.16531E-05 1414 0.256E-03 0.122E-02
RMM: 15 -0.163362544953E+04 0.83668E-06 -0.69210E-06 1364 0.158E-03
3648 T= 1421. E= -.14736755E+04 F= -.16336254E+04 E0= -.16336354E+04 EK= 0.52724E+02 SP= 0.11E+03 SK= 0.56E-02
Information: wavefunction orthogonal band 1207 0.8964
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163323311161E+04 0.39234E+00 -0.11366E+00 2420 0.748E-01 0.501E-01
RMM: 2 -0.163327205588E+04 -0.38944E-01 -0.32391E-01 2937 0.290E-01 0.407E-01
RMM: 3 -0.163362325437E+04 -0.35120E+00 -0.55807E-02 2576 0.127E-01 0.278E+00
RMM: 4 -0.163337573546E+04 0.24752E+00 -0.31054E-02 2467 0.998E-02 0.200E+00
RMM: 5 -0.163343214368E+04 -0.56408E-01 -0.19243E-02 2521 0.765E-02 0.201E+00
RMM: 6 -0.163327056745E+04 0.16158E+00 -0.98633E-03 2494 0.563E-02 0.417E-01
RMM: 7 -0.163326899547E+04 0.15720E-02 -0.46748E-03 2539 0.388E-02 0.323E-01
RMM: 8 -0.163326706930E+04 0.19262E-02 -0.14423E-03 2425 0.241E-02 0.209E-01
RMM: 9 -0.163327030908E+04 -0.32398E-02 -0.15420E-03 2560 0.210E-02 0.323E-01
RMM: 10 -0.163326755513E+04 0.27540E-02 -0.13780E-03 2597 0.194E-02 0.203E-01
RMM: 11 -0.163326654354E+04 0.10116E-02 -0.63326E-04 2486 0.159E-02 0.958E-02
RMM: 12 -0.163326638860E+04 0.15494E-03 -0.21677E-04 2349 0.961E-03 0.532E-02
RMM: 13 -0.163326631823E+04 0.70370E-04 -0.56292E-05 2012 0.503E-03 0.199E-02
RMM: 14 -0.163326631702E+04 0.12026E-05 -0.21099E-05 1508 0.263E-03
3649 T= 1410. E= -.14736601E+04 F= -.16332663E+04 E0= -.16332728E+04 EK= 0.52298E+02 SP= 0.11E+03 SK= 0.78E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163304235966E+04 0.22396E+00 -0.11464E+00 2427 0.744E-01 0.521E-01
RMM: 2 -0.163313251994E+04 -0.90160E-01 -0.34354E-01 2941 0.289E-01 0.136E+00
RMM: 3 -0.163314934199E+04 -0.16822E-01 -0.44756E-02 2583 0.120E-01 0.168E+00
RMM: 4 -0.163336046341E+04 -0.21112E+00 -0.32333E-02 2603 0.885E-02 0.214E+00
RMM: 5 -0.163311902925E+04 0.24143E+00 -0.16759E-02 2498 0.696E-02 0.110E+00
RMM: 6 -0.163307999822E+04 0.39031E-01 -0.83933E-03 2501 0.520E-02 0.368E-01
RMM: 7 -0.163307943589E+04 0.56233E-03 -0.41672E-03 2553 0.347E-02 0.299E-01
RMM: 8 -0.163307819186E+04 0.12440E-02 -0.14852E-03 2428 0.241E-02 0.186E-01
RMM: 9 -0.163308258279E+04 -0.43909E-02 -0.16109E-03 2590 0.203E-02 0.298E-01
RMM: 10 -0.163307793597E+04 0.46468E-02 -0.11222E-03 2574 0.176E-02 0.145E-01
RMM: 11 -0.163307755548E+04 0.38050E-03 -0.47587E-04 2472 0.138E-02 0.911E-02
RMM: 12 -0.163307738478E+04 0.17070E-03 -0.16139E-04 2315 0.819E-03 0.473E-02
RMM: 13 -0.163307731415E+04 0.70627E-04 -0.48655E-05 1864 0.440E-03 0.210E-02
RMM: 14 -0.163307730535E+04 0.87998E-05 -0.15438E-05 1408 0.251E-03
3650 T= 1405. E= -.14736531E+04 F= -.16330773E+04 E0= -.16330801E+04 EK= 0.52111E+02 SP= 0.11E+03 SK= 0.54E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163311541743E+04 -0.38103E-01 -0.12222E+00 2433 0.742E-01 0.545E-01
RMM: 2 -0.163316075887E+04 -0.45341E-01 -0.37684E-01 2953 0.294E-01 0.590E-01
RMM: 3 -0.163360369933E+04 -0.44294E+00 -0.58725E-02 2558 0.134E-01 0.389E+00
RMM: 4 -0.163320800787E+04 0.39569E+00 -0.31940E-02 2483 0.103E-01 0.109E+00
RMM: 5 -0.163317303535E+04 0.34973E-01 -0.11589E-02 2484 0.671E-02 0.684E-01
RMM: 6 -0.163319222672E+04 -0.19191E-01 -0.64784E-03 2510 0.418E-02 0.110E+00
RMM: 7 -0.163315552772E+04 0.36699E-01 -0.37267E-03 2504 0.352E-02 0.256E-01
RMM: 8 -0.163315538795E+04 0.13977E-03 -0.13821E-03 2461 0.232E-02 0.214E-01
RMM: 9 -0.163315822444E+04 -0.28365E-02 -0.12563E-03 2568 0.185E-02 0.246E-01
RMM: 10 -0.163315553157E+04 0.26929E-02 -0.11882E-03 2619 0.176E-02 0.181E-01
RMM: 11 -0.163315451804E+04 0.10135E-02 -0.52176E-04 2490 0.144E-02 0.916E-02
RMM: 12 -0.163315435682E+04 0.16123E-03 -0.17651E-04 2309 0.886E-03 0.460E-02
RMM: 13 -0.163315432369E+04 0.33129E-04 -0.49667E-05 1874 0.466E-03 0.246E-02
RMM: 14 -0.163315431633E+04 0.73560E-05 -0.15955E-05 1420 0.258E-03
3651 T= 1409. E= -.14736527E+04 F= -.16331543E+04 E0= -.16331531E+04 EK= 0.52265E+02 SP= 0.11E+03 SK= 0.56E-02
Information: wavefunction orthogonal band 1208 0.8875
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163338883850E+04 -0.23451E+00 -0.12465E+00 2430 0.748E-01 0.537E-01
RMM: 2 -0.163344535983E+04 -0.56521E-01 -0.40179E-01 2967 0.299E-01 0.689E-01
RMM: 3 -0.163370463050E+04 -0.25927E+00 -0.54920E-02 2572 0.130E-01 0.308E+00
RMM: 4 -0.163372965640E+04 -0.25026E-01 -0.37553E-02 2494 0.107E-01 0.255E+00
RMM: 5 -0.163351082802E+04 0.21883E+00 -0.18971E-02 2487 0.790E-02 0.135E+00
RMM: 6 -0.163343430578E+04 0.76522E-01 -0.99575E-03 2487 0.582E-02 0.417E-01
RMM: 7 -0.163343190838E+04 0.23974E-02 -0.35606E-03 2496 0.364E-02 0.283E-01
RMM: 8 -0.163343309444E+04 -0.11861E-02 -0.16935E-03 2496 0.236E-02 0.284E-01
RMM: 9 -0.163343301877E+04 0.75670E-04 -0.12524E-03 2521 0.186E-02 0.256E-01
RMM: 10 -0.163343120915E+04 0.18096E-02 -0.10312E-03 2573 0.177E-02 0.162E-01
RMM: 11 -0.163343086832E+04 0.34082E-03 -0.53607E-04 2505 0.144E-02 0.992E-02
RMM: 12 -0.163343061692E+04 0.25140E-03 -0.20637E-04 2343 0.944E-03 0.526E-02
RMM: 13 -0.163343057300E+04 0.43925E-04 -0.58023E-05 2014 0.506E-03 0.260E-02
RMM: 14 -0.163343056628E+04 0.67188E-05 -0.21772E-05 1538 0.284E-03
3652 T= 1420. E= -.14736586E+04 F= -.16334306E+04 E0= -.16334261E+04 EK= 0.52692E+02 SP= 0.11E+03 SK= 0.15E-01
Information: wavefunction orthogonal band 1200 0.8988
Information: wavefunction orthogonal band 1205 0.8976
Information: wavefunction orthogonal band 1210 0.8856
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163371153120E+04 -0.28096E+00 -0.12237E+00 2423 0.759E-01 0.567E-01
RMM: 2 -0.163378986596E+04 -0.78335E-01 -0.38256E-01 2943 0.298E-01 0.104E+00
RMM: 3 -0.163390289882E+04 -0.11303E+00 -0.52119E-02 2566 0.128E-01 0.236E+00
RMM: 4 -0.163424671174E+04 -0.34381E+00 -0.45648E-02 2519 0.112E-01 0.362E+00
RMM: 5 -0.163383686140E+04 0.40985E+00 -0.27345E-02 2516 0.913E-02 0.122E+00
RMM: 6 -0.163375744689E+04 0.79415E-01 -0.11984E-02 2489 0.651E-02 0.474E-01
RMM: 7 -0.163375266151E+04 0.47854E-02 -0.43407E-03 2504 0.390E-02 0.287E-01
RMM: 8 -0.163375562817E+04 -0.29667E-02 -0.22805E-03 2515 0.263E-02 0.370E-01
RMM: 9 -0.163375417589E+04 0.14523E-02 -0.17558E-03 2538 0.222E-02 0.297E-01
RMM: 10 -0.163375180252E+04 0.23734E-02 -0.12308E-03 2533 0.196E-02 0.165E-01
RMM: 11 -0.163375157584E+04 0.22668E-03 -0.61652E-04 2496 0.156E-02 0.141E-01
RMM: 12 -0.163375117236E+04 0.40348E-03 -0.26031E-04 2352 0.109E-02 0.493E-02
RMM: 13 -0.163375114288E+04 0.29481E-04 -0.69598E-05 2166 0.567E-03 0.226E-02
RMM: 14 -0.163375113867E+04 0.42137E-05 -0.23033E-05 1540 0.290E-03
3653 T= 1435. E= -.14736681E+04 F= -.16337511E+04 E0= -.16337461E+04 EK= 0.53231E+02 SP= 0.11E+03 SK= 0.26E-01
Information: wavefunction orthogonal band 1203 0.8842
Information: wavefunction orthogonal band 1209 0.8884
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163393799176E+04 -0.18685E+00 -0.11872E+00 2421 0.763E-01 0.578E-01
RMM: 2 -0.163398568902E+04 -0.47697E-01 -0.34450E-01 2927 0.292E-01 0.577E-01
RMM: 3 -0.163438851597E+04 -0.40283E+00 -0.60793E-02 2566 0.133E-01 0.310E+00
RMM: 4 -0.163425095371E+04 0.13756E+00 -0.44336E-02 2475 0.116E-01 0.278E+00
RMM: 5 -0.163407813324E+04 0.17282E+00 -0.21095E-02 2500 0.843E-02 0.194E+00
RMM: 6 -0.163397774983E+04 0.10038E+00 -0.11900E-02 2491 0.646E-02 0.483E-01
RMM: 7 -0.163397487554E+04 0.28743E-02 -0.51641E-03 2498 0.429E-02 0.276E-01
RMM: 8 -0.163397432540E+04 0.55013E-03 -0.14823E-03 2443 0.240E-02 0.210E-01
RMM: 9 -0.163397489524E+04 -0.56983E-03 -0.11892E-03 2510 0.201E-02 0.209E-01
RMM: 10 -0.163397879241E+04 -0.38972E-02 -0.17379E-03 2709 0.197E-02 0.306E-01
RMM: 11 -0.163397362964E+04 0.51628E-02 -0.10542E-03 2603 0.176E-02 0.860E-02
RMM: 12 -0.163397354242E+04 0.87215E-04 -0.26434E-04 2377 0.101E-02 0.665E-02
RMM: 13 -0.163397342233E+04 0.12010E-03 -0.87298E-05 2228 0.578E-03 0.342E-02
RMM: 14 -0.163397339628E+04 0.26044E-04 -0.24555E-05 1585 0.315E-03 0.183E-02
RMM: 15 -0.163397339383E+04 0.24518E-05 -0.10466E-05 1378 0.201E-03
3654 T= 1449. E= -.14736674E+04 F= -.16339734E+04 E0= -.16339703E+04 EK= 0.53740E+02 SP= 0.11E+03 SK= 0.38E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163407553774E+04 -0.10214E+00 -0.11558E+00 2424 0.757E-01 0.547E-01
RMM: 2 -0.163412392523E+04 -0.48387E-01 -0.32560E-01 2927 0.288E-01 0.772E-01
RMM: 3 -0.163437569879E+04 -0.25177E+00 -0.51585E-02 2581 0.126E-01 0.312E+00
RMM: 4 -0.163442835025E+04 -0.52651E-01 -0.37913E-02 2487 0.108E-01 0.289E+00
RMM: 5 -0.163416055140E+04 0.26780E+00 -0.18230E-02 2487 0.796E-02 0.984E-01
RMM: 6 -0.163411668987E+04 0.43862E-01 -0.88376E-03 2510 0.541E-02 0.445E-01
RMM: 7 -0.163411072858E+04 0.59613E-02 -0.38530E-03 2490 0.366E-02 0.289E-01
RMM: 8 -0.163411317195E+04 -0.24434E-02 -0.18581E-03 2498 0.248E-02 0.348E-01
RMM: 9 -0.163411055357E+04 0.26184E-02 -0.11188E-03 2490 0.184E-02 0.238E-01
RMM: 10 -0.163410964102E+04 0.91255E-03 -0.10530E-03 2563 0.187E-02 0.193E-01
RMM: 11 -0.163410902563E+04 0.61540E-03 -0.55003E-04 2468 0.155E-02 0.860E-02
RMM: 12 -0.163410896817E+04 0.57454E-04 -0.20977E-04 2320 0.955E-03 0.650E-02
RMM: 13 -0.163410888691E+04 0.81261E-04 -0.65106E-05 2100 0.543E-03 0.286E-02
RMM: 14 -0.163410887546E+04 0.11453E-04 -0.22157E-05 1555 0.277E-03 0.194E-02
RMM: 15 -0.163410886936E+04 0.60964E-05 -0.97973E-06 1375 0.186E-03
3655 T= 1461. E= -.14736687E+04 F= -.16341089E+04 E0= -.16341088E+04 EK= 0.54209E+02 SP= 0.11E+03 SK= 0.48E-01
Information: wavefunction orthogonal band 1206 0.8747
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163416052147E+04 -0.51646E-01 -0.11570E+00 2422 0.756E-01 0.529E-01
RMM: 2 -0.163422583572E+04 -0.65314E-01 -0.32861E-01 2929 0.290E-01 0.116E+00
RMM: 3 -0.163431916908E+04 -0.93333E-01 -0.46215E-02 2605 0.121E-01 0.217E+00
RMM: 4 -0.163435518669E+04 -0.36018E-01 -0.31481E-02 2489 0.996E-02 0.247E+00
RMM: 5 -0.163429580719E+04 0.59379E-01 -0.17991E-02 2505 0.755E-02 0.126E+00
RMM: 6 -0.163419736517E+04 0.98442E-01 -0.67107E-03 2489 0.496E-02 0.367E-01
RMM: 7 -0.163419647545E+04 0.88972E-03 -0.32156E-03 2502 0.338E-02 0.292E-01
RMM: 8 -0.163419672034E+04 -0.24489E-03 -0.14766E-03 2453 0.234E-02 0.241E-01
RMM: 9 -0.163419869881E+04 -0.19785E-02 -0.16344E-03 2599 0.207E-02 0.288E-01
RMM: 10 -0.163419531273E+04 0.33861E-02 -0.12824E-03 2599 0.185E-02 0.171E-01
RMM: 11 -0.163419447211E+04 0.84062E-03 -0.48437E-04 2466 0.142E-02 0.795E-02
RMM: 12 -0.163419435594E+04 0.11617E-03 -0.16657E-04 2315 0.839E-03 0.494E-02
RMM: 13 -0.163419429325E+04 0.62688E-04 -0.46144E-05 1811 0.447E-03 0.196E-02
RMM: 14 -0.163419428931E+04 0.39416E-05 -0.15444E-05 1435 0.237E-03
3656 T= 1474. E= -.14736668E+04 F= -.16341943E+04 E0= -.16341980E+04 EK= 0.54669E+02 SP= 0.11E+03 SK= 0.56E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163418619108E+04 0.81022E-02 -0.11915E+00 2425 0.760E-01 0.534E-01
RMM: 2 -0.163424082266E+04 -0.54632E-01 -0.34354E-01 2933 0.295E-01 0.832E-01
RMM: 3 -0.163441795882E+04 -0.17714E+00 -0.48324E-02 2585 0.124E-01 0.264E+00
RMM: 4 -0.163448848775E+04 -0.70529E-01 -0.34927E-02 2552 0.985E-02 0.206E+00
RMM: 5 -0.163428779145E+04 0.20070E+00 -0.16875E-02 2492 0.732E-02 0.162E+00
RMM: 6 -0.163422420697E+04 0.63584E-01 -0.11211E-02 2522 0.601E-02 0.411E-01
RMM: 7 -0.163422225353E+04 0.19534E-02 -0.30714E-03 2454 0.360E-02 0.238E-01
RMM: 8 -0.163422244112E+04 -0.18759E-03 -0.13533E-03 2461 0.224E-02 0.198E-01
RMM: 9 -0.163422315863E+04 -0.71751E-03 -0.12943E-03 2562 0.191E-02 0.193E-01
RMM: 10 -0.163422476592E+04 -0.16073E-02 -0.12767E-03 2646 0.172E-02 0.260E-01
RMM: 11 -0.163422165898E+04 0.31069E-02 -0.74783E-04 2537 0.150E-02 0.110E-01
RMM: 12 -0.163422134480E+04 0.31418E-03 -0.19981E-04 2325 0.932E-03 0.424E-02
RMM: 13 -0.163422132435E+04 0.20459E-04 -0.53410E-05 1884 0.464E-03 0.270E-02
RMM: 14 -0.163422131919E+04 0.51597E-05 -0.21802E-05 1549 0.271E-03
3657 T= 1485. E= -.14736722E+04 F= -.16342213E+04 E0= -.16342297E+04 EK= 0.55090E+02 SP= 0.11E+03 SK= 0.62E-01
Information: wavefunction orthogonal band 1210 0.8554
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163409781323E+04 0.12351E+00 -0.12448E+00 2425 0.774E-01 0.548E-01
RMM: 2 -0.163421639981E+04 -0.11859E+00 -0.36600E-01 2925 0.303E-01 0.139E+00
RMM: 3 -0.163423482257E+04 -0.18423E-01 -0.50195E-02 2601 0.127E-01 0.205E+00
RMM: 4 -0.163427752201E+04 -0.42699E-01 -0.40072E-02 2549 0.103E-01 0.151E+00
RMM: 5 -0.163437304788E+04 -0.95526E-01 -0.26349E-02 2541 0.823E-02 0.240E+00
RMM: 6 -0.163414401528E+04 0.22903E+00 -0.17106E-02 2531 0.713E-02 0.640E-01
RMM: 7 -0.163413787495E+04 0.61403E-02 -0.54846E-03 2483 0.459E-02 0.307E-01
RMM: 8 -0.163414316742E+04 -0.52925E-02 -0.30947E-03 2522 0.283E-02 0.535E-01
RMM: 9 -0.163413502891E+04 0.81385E-02 -0.16020E-03 2474 0.240E-02 0.160E-01
RMM: 10 -0.163413509483E+04 -0.65922E-04 -0.90388E-04 2479 0.190E-02 0.167E-01
RMM: 11 -0.163413473625E+04 0.35858E-03 -0.45993E-04 2446 0.142E-02 0.915E-02
RMM: 12 -0.163413463917E+04 0.97074E-04 -0.18085E-04 2298 0.893E-03 0.450E-02
RMM: 13 -0.163413460999E+04 0.29183E-04 -0.59688E-05 1936 0.473E-03 0.223E-02
RMM: 14 -0.163413460888E+04 0.11057E-05 -0.20706E-05 1533 0.268E-03
3658 T= 1494. E= -.14736766E+04 F= -.16341346E+04 E0= -.16341476E+04 EK= 0.55415E+02 SP= 0.10E+03 SK= 0.65E-01
Information: wavefunction orthogonal band 1202 0.8867
Information: wavefunction orthogonal band 1208 0.8987
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163387696263E+04 0.25765E+00 -0.12387E+00 2420 0.783E-01 0.547E-01
RMM: 2 -0.163402787305E+04 -0.15091E+00 -0.35457E-01 2915 0.304E-01 0.199E+00
RMM: 3 -0.163395903511E+04 0.68838E-01 -0.50548E-02 2603 0.128E-01 0.138E+00
RMM: 4 -0.163408172319E+04 -0.12269E+00 -0.37386E-02 2504 0.105E-01 0.257E+00
RMM: 5 -0.163404992640E+04 0.31797E-01 -0.21881E-02 2514 0.815E-02 0.141E+00
RMM: 6 -0.163391569632E+04 0.13423E+00 -0.75809E-03 2472 0.530E-02 0.362E-01
RMM: 7 -0.163391489818E+04 0.79814E-03 -0.43829E-03 2537 0.368E-02 0.308E-01
RMM: 8 -0.163391360816E+04 0.12900E-02 -0.17570E-03 2439 0.260E-02 0.232E-01
RMM: 9 -0.163391318647E+04 0.42168E-03 -0.10594E-03 2447 0.212E-02 0.170E-01
RMM: 10 -0.163391587885E+04 -0.26924E-02 -0.11590E-03 2597 0.178E-02 0.261E-01
RMM: 11 -0.163391337328E+04 0.25056E-02 -0.83479E-04 2591 0.147E-02 0.122E-01
RMM: 12 -0.163391265853E+04 0.71475E-03 -0.21918E-04 2335 0.926E-03 0.479E-02
RMM: 13 -0.163391260218E+04 0.56343E-04 -0.61824E-05 2021 0.492E-03 0.261E-02
RMM: 14 -0.163391258793E+04 0.14252E-04 -0.23315E-05 1556 0.270E-03 0.160E-02
RMM: 15 -0.163391258576E+04 0.21727E-05 -0.84653E-06 1378 0.178E-03
3659 T= 1499. E= -.14736744E+04 F= -.16339126E+04 E0= -.16339283E+04 EK= 0.55618E+02 SP= 0.10E+03 SK= 0.66E-01
Information: wavefunction orthogonal band 1203 0.8965
Information: wavefunction orthogonal band 1206 0.8813
Information: wavefunction orthogonal band 1209 0.8958
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163359021481E+04 0.32237E+00 -0.12055E+00 2420 0.782E-01 0.548E-01
RMM: 2 -0.163363209710E+04 -0.41882E-01 -0.32069E-01 2918 0.298E-01 0.613E-01
RMM: 3 -0.163402237112E+04 -0.39027E+00 -0.56708E-02 2583 0.132E-01 0.366E+00
RMM: 4 -0.163368894325E+04 0.33343E+00 -0.32248E-02 2470 0.105E-01 0.111E+00
RMM: 5 -0.163368565560E+04 0.32876E-02 -0.14303E-02 2481 0.722E-02 0.130E+00
RMM: 6 -0.163364097107E+04 0.44685E-01 -0.72487E-03 2538 0.444E-02 0.651E-01
RMM: 7 -0.163362482530E+04 0.16146E-01 -0.38495E-03 2481 0.372E-02 0.286E-01
RMM: 8 -0.163363389220E+04 -0.90669E-02 -0.28356E-03 2557 0.270E-02 0.482E-01
RMM: 9 -0.163362363082E+04 0.10261E-01 -0.16750E-03 2537 0.219E-02 0.194E-01
RMM: 10 -0.163362351361E+04 0.11721E-03 -0.11367E-03 2538 0.200E-02 0.180E-01
RMM: 11 -0.163362309955E+04 0.41406E-03 -0.57249E-04 2474 0.157E-02 0.104E-01
RMM: 12 -0.163362297369E+04 0.12586E-03 -0.21721E-04 2319 0.982E-03 0.578E-02
RMM: 13 -0.163362292238E+04 0.51308E-04 -0.71003E-05 2140 0.539E-03 0.349E-02
RMM: 14 -0.163362290377E+04 0.18613E-04 -0.23086E-05 1566 0.292E-03 0.192E-02
RMM: 15 -0.163362289849E+04 0.52791E-05 -0.86780E-06 1376 0.181E-03
3660 T= 1503. E= -.14736692E+04 F= -.16336229E+04 E0= -.16336394E+04 EK= 0.55759E+02 SP= 0.10E+03 SK= 0.65E-01
Information: wavefunction orthogonal band 1210 0.8977
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163332385966E+04 0.29904E+00 -0.11465E+00 2421 0.773E-01 0.556E-01
RMM: 2 -0.163335334576E+04 -0.29486E-01 -0.30117E-01 2914 0.289E-01 0.363E-01
RMM: 3 -0.163381445285E+04 -0.46111E+00 -0.68487E-02 2581 0.141E-01 0.362E+00
RMM: 4 -0.163345588173E+04 0.35857E+00 -0.28539E-02 2472 0.985E-02 0.209E+00
RMM: 5 -0.163337767683E+04 0.78205E-01 -0.17295E-02 2490 0.785E-02 0.841E-01
RMM: 6 -0.163337649150E+04 0.11853E-02 -0.71192E-03 2595 0.439E-02 0.624E-01
RMM: 7 -0.163335739674E+04 0.19095E-01 -0.41507E-03 2501 0.366E-02 0.341E-01
RMM: 8 -0.163335516095E+04 0.22358E-02 -0.12984E-03 2418 0.241E-02 0.177E-01
RMM: 9 -0.163335571741E+04 -0.55646E-03 -0.89930E-04 2458 0.187E-02 0.200E-01
RMM: 10 -0.163335770834E+04 -0.19909E-02 -0.10754E-03 2617 0.178E-02 0.245E-01
RMM: 11 -0.163335560435E+04 0.21040E-02 -0.86070E-04 2608 0.146E-02 0.126E-01
RMM: 12 -0.163335479457E+04 0.80978E-03 -0.25250E-04 2367 0.964E-03 0.558E-02
RMM: 13 -0.163335471685E+04 0.77717E-04 -0.63069E-05 2047 0.528E-03 0.210E-02
RMM: 14 -0.163335471454E+04 0.23129E-05 -0.18065E-05 1496 0.257E-03
3661 T= 1507. E= -.14736644E+04 F= -.16333547E+04 E0= -.16333708E+04 EK= 0.55919E+02 SP= 0.10E+03 SK= 0.64E-01
Information: wavefunction orthogonal band 1200 0.8995
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163311011316E+04 0.24460E+00 -0.11458E+00 2420 0.778E-01 0.583E-01
RMM: 2 -0.163314880087E+04 -0.38688E-01 -0.29051E-01 2908 0.289E-01 0.598E-01
RMM: 3 -0.163359243325E+04 -0.44363E+00 -0.59548E-02 2567 0.134E-01 0.383E+00
RMM: 4 -0.163336407879E+04 0.22835E+00 -0.35266E-02 2457 0.111E-01 0.255E+00
RMM: 5 -0.163319887870E+04 0.16520E+00 -0.16729E-02 2481 0.774E-02 0.110E+00
RMM: 6 -0.163314746363E+04 0.51415E-01 -0.90805E-03 2497 0.552E-02 0.401E-01
RMM: 7 -0.163314666773E+04 0.79590E-03 -0.44434E-03 2509 0.372E-02 0.379E-01
RMM: 8 -0.163314750321E+04 -0.83548E-03 -0.32077E-03 2546 0.288E-02 0.478E-01
RMM: 9 -0.163314090559E+04 0.65976E-02 -0.16221E-03 2500 0.235E-02 0.189E-01
RMM: 10 -0.163314039780E+04 0.50778E-03 -0.90098E-04 2482 0.188E-02 0.132E-01
RMM: 11 -0.163314018966E+04 0.20814E-03 -0.41259E-04 2423 0.137E-02 0.901E-02
RMM: 12 -0.163314009673E+04 0.92926E-04 -0.14564E-04 2288 0.830E-03 0.452E-02
RMM: 13 -0.163314005760E+04 0.39138E-04 -0.53849E-05 1896 0.430E-03 0.209E-02
RMM: 14 -0.163314005644E+04 0.11602E-05 -0.15515E-05 1411 0.238E-03
3662 T= 1513. E= -.14736620E+04 F= -.16331401E+04 E0= -.16331549E+04 EK= 0.56125E+02 SP= 0.10E+03 SK= 0.61E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163291784577E+04 0.22221E+00 -0.12428E+00 2421 0.798E-01 0.570E-01
RMM: 2 -0.163296360928E+04 -0.45764E-01 -0.32400E-01 2920 0.301E-01 0.638E-01
RMM: 3 -0.163335056051E+04 -0.38695E+00 -0.60739E-02 2566 0.136E-01 0.363E+00
RMM: 4 -0.163309105686E+04 0.25950E+00 -0.38955E-02 2486 0.112E-01 0.224E+00
RMM: 5 -0.163313349154E+04 -0.42435E-01 -0.24926E-02 2517 0.875E-02 0.183E+00
RMM: 6 -0.163296096657E+04 0.17252E+00 -0.10770E-02 2485 0.597E-02 0.476E-01
RMM: 7 -0.163295298101E+04 0.79856E-02 -0.49497E-03 2500 0.415E-02 0.272E-01
RMM: 8 -0.163295169027E+04 0.12907E-02 -0.15397E-03 2448 0.244E-02 0.196E-01
RMM: 9 -0.163295229008E+04 -0.59981E-03 -0.10431E-03 2471 0.202E-02 0.204E-01
RMM: 10 -0.163295602131E+04 -0.37312E-02 -0.15086E-03 2677 0.190E-02 0.313E-01
RMM: 11 -0.163295171284E+04 0.43085E-02 -0.10024E-03 2620 0.165E-02 0.132E-01
RMM: 12 -0.163295129519E+04 0.41766E-03 -0.26441E-04 2319 0.106E-02 0.467E-02
RMM: 13 -0.163295126332E+04 0.31866E-04 -0.67551E-05 2077 0.525E-03 0.242E-02
RMM: 14 -0.163295126353E+04 -0.20895E-06 -0.28448E-05 1621 0.283E-03
3663 T= 1519. E= -.14736524E+04 F= -.16329513E+04 E0= -.16329639E+04 EK= 0.56354E+02 SP= 0.10E+03 SK= 0.57E-01
Information: wavefunction orthogonal band 1205 0.8980
Information: wavefunction orthogonal band 1209 0.8970
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163280470497E+04 0.14656E+00 -0.12965E+00 2421 0.807E-01 0.591E-01
RMM: 2 -0.163285989181E+04 -0.55187E-01 -0.34708E-01 2922 0.308E-01 0.866E-01
RMM: 3 -0.163312404207E+04 -0.26415E+00 -0.57677E-02 2584 0.134E-01 0.317E+00
RMM: 4 -0.163308367691E+04 0.40365E-01 -0.36494E-02 2524 0.103E-01 0.194E+00
RMM: 5 -0.163291478897E+04 0.16889E+00 -0.17039E-02 2483 0.742E-02 0.161E+00
RMM: 6 -0.163284364118E+04 0.71148E-01 -0.10098E-02 2499 0.582E-02 0.416E-01
RMM: 7 -0.163284471660E+04 -0.10754E-02 -0.52500E-03 2521 0.410E-02 0.339E-01
RMM: 8 -0.163285111253E+04 -0.63959E-02 -0.34798E-03 2540 0.304E-02 0.419E-01
RMM: 9 -0.163284165082E+04 0.94617E-02 -0.18075E-03 2512 0.230E-02 0.199E-01
RMM: 10 -0.163284127008E+04 0.38074E-03 -0.96477E-04 2471 0.198E-02 0.183E-01
RMM: 11 -0.163284090790E+04 0.36218E-03 -0.51023E-04 2450 0.149E-02 0.113E-01
RMM: 12 -0.163284071930E+04 0.18860E-03 -0.18560E-04 2311 0.924E-03 0.451E-02
RMM: 13 -0.163284068771E+04 0.31591E-04 -0.57405E-05 1970 0.479E-03 0.227E-02
RMM: 14 -0.163284068212E+04 0.55889E-05 -0.22402E-05 1554 0.274E-03
3664 T= 1527. E= -.14736538E+04 F= -.16328407E+04 E0= -.16328507E+04 EK= 0.56634E+02 SP= 0.10E+03 SK= 0.51E-01
Information: wavefunction orthogonal band 1201 0.8962
Information: wavefunction orthogonal band 1207 0.8979
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163279463580E+04 0.46052E-01 -0.12834E+00 2421 0.805E-01 0.570E-01
RMM: 2 -0.163289816328E+04 -0.10353E+00 -0.35437E-01 2912 0.310E-01 0.157E+00
RMM: 3 -0.163290780910E+04 -0.96458E-02 -0.49730E-02 2592 0.128E-01 0.166E+00
RMM: 4 -0.163311165808E+04 -0.20385E+00 -0.39325E-02 2616 0.975E-02 0.206E+00
RMM: 5 -0.163289357131E+04 0.21809E+00 -0.19294E-02 2498 0.754E-02 0.149E+00
RMM: 6 -0.163283305331E+04 0.60518E-01 -0.10892E-02 2513 0.592E-02 0.382E-01
RMM: 7 -0.163283316721E+04 -0.11391E-03 -0.46381E-03 2534 0.385E-02 0.312E-01
RMM: 8 -0.163283967467E+04 -0.65075E-02 -0.25530E-03 2534 0.263E-02 0.353E-01
RMM: 9 -0.163283355373E+04 0.61209E-02 -0.19884E-03 2548 0.227E-02 0.284E-01
RMM: 10 -0.163283138953E+04 0.21642E-02 -0.12405E-03 2522 0.206E-02 0.147E-01
RMM: 11 -0.163283099537E+04 0.39416E-03 -0.47228E-04 2439 0.144E-02 0.989E-02
RMM: 12 -0.163283085529E+04 0.14008E-03 -0.15819E-04 2297 0.871E-03 0.403E-02
RMM: 13 -0.163283082814E+04 0.27150E-04 -0.48153E-05 1855 0.437E-03 0.207E-02
RMM: 14 -0.163283082613E+04 0.20121E-05 -0.17776E-05 1455 0.251E-03
3665 T= 1536. E= -.14736547E+04 F= -.16328308E+04 E0= -.16328383E+04 EK= 0.56993E+02 SP= 0.10E+03 SK= 0.43E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163282767243E+04 0.31557E-02 -0.13105E+00 2423 0.812E-01 0.566E-01
RMM: 2 -0.163291612882E+04 -0.88456E-01 -0.36731E-01 2924 0.310E-01 0.117E+00
RMM: 3 -0.163299792222E+04 -0.81793E-01 -0.51490E-02 2601 0.129E-01 0.227E+00
RMM: 4 -0.163302663885E+04 -0.28717E-01 -0.39149E-02 2540 0.103E-01 0.166E+00
RMM: 5 -0.163304346064E+04 -0.16822E-01 -0.22956E-02 2501 0.813E-02 0.198E+00
RMM: 6 -0.163286792266E+04 0.17554E+00 -0.10070E-02 2492 0.590E-02 0.363E-01
RMM: 7 -0.163287014518E+04 -0.22225E-02 -0.53088E-03 2559 0.390E-02 0.338E-01
RMM: 8 -0.163287299155E+04 -0.28464E-02 -0.30263E-03 2526 0.277E-02 0.458E-01
RMM: 9 -0.163286628114E+04 0.67104E-02 -0.17232E-03 2504 0.244E-02 0.196E-01
RMM: 10 -0.163286577705E+04 0.50409E-03 -0.90968E-04 2475 0.195E-02 0.128E-01
RMM: 11 -0.163286566107E+04 0.11597E-03 -0.41943E-04 2425 0.141E-02 0.735E-02
RMM: 12 -0.163286558564E+04 0.75435E-04 -0.14319E-04 2318 0.806E-03 0.443E-02
RMM: 13 -0.163286554068E+04 0.44956E-04 -0.58977E-05 2036 0.437E-03 0.270E-02
RMM: 14 -0.163286552509E+04 0.15599E-04 -0.19756E-05 1474 0.274E-03 0.203E-02
RMM: 15 -0.163286551852E+04 0.65687E-05 -0.82367E-06 1378 0.179E-03
3666 T= 1546. E= -.14736671E+04 F= -.16328655E+04 E0= -.16328718E+04 EK= 0.57353E+02 SP= 0.10E+03 SK= 0.34E-01
Information: wavefunction orthogonal band 1209 0.8898
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163273257944E+04 0.13295E+00 -0.13488E+00 2421 0.830E-01 0.592E-01
RMM: 2 -0.163277964582E+04 -0.47066E-01 -0.37673E-01 2937 0.314E-01 0.626E-01
RMM: 3 -0.163321872774E+04 -0.43908E+00 -0.71910E-02 2525 0.150E-01 0.343E+00
RMM: 4 -0.163295975899E+04 0.25897E+00 -0.40909E-02 2507 0.112E-01 0.280E+00
RMM: 5 -0.163290111057E+04 0.58648E-01 -0.19655E-02 2511 0.811E-02 0.162E+00
RMM: 6 -0.163277981652E+04 0.12129E+00 -0.10206E-02 2526 0.570E-02 0.486E-01
RMM: 7 -0.163277536544E+04 0.44511E-02 -0.56693E-03 2515 0.424E-02 0.321E-01
RMM: 8 -0.163278214390E+04 -0.67785E-02 -0.34309E-03 2569 0.290E-02 0.481E-01
RMM: 9 -0.163277266159E+04 0.94823E-02 -0.19333E-03 2517 0.240E-02 0.220E-01
RMM: 10 -0.163277267742E+04 -0.15825E-04 -0.13813E-03 2536 0.216E-02 0.227E-01
RMM: 11 -0.163277196331E+04 0.71411E-03 -0.81606E-04 2503 0.183E-02 0.131E-01
RMM: 12 -0.163277172225E+04 0.24106E-03 -0.34293E-04 2420 0.125E-02 0.652E-02
RMM: 13 -0.163277164286E+04 0.79388E-04 -0.93447E-05 2279 0.655E-03 0.392E-02
RMM: 14 -0.163277162824E+04 0.14615E-04 -0.33295E-05 1668 0.341E-03 0.267E-02
RMM: 15 -0.163277161460E+04 0.13644E-04 -0.13711E-05 1387 0.232E-03 0.156E-02
RMM: 16 -0.163277161306E+04 0.15432E-05 -0.64199E-06 1369 0.162E-03
3667 T= 1551. E= -.14736906E+04 F= -.16327716E+04 E0= -.16327773E+04 EK= 0.57531E+02 SP= 0.10E+03 SK= 0.25E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163228167204E+04 0.48994E+00 -0.13803E+00 2421 0.845E-01 0.644E-01
RMM: 2 -0.163236380986E+04 -0.82138E-01 -0.37690E-01 2918 0.319E-01 0.125E+00
RMM: 3 -0.163252843687E+04 -0.16463E+00 -0.60246E-02 2568 0.139E-01 0.266E+00
RMM: 4 -0.163306242321E+04 -0.53399E+00 -0.55910E-02 2516 0.121E-01 0.420E+00
RMM: 5 -0.163233245628E+04 0.72997E+00 -0.29544E-02 2507 0.988E-02 0.637E-01
RMM: 6 -0.163233793179E+04 -0.54755E-02 -0.10857E-02 2538 0.604E-02 0.536E-01
RMM: 7 -0.163232475043E+04 0.13181E-01 -0.43784E-03 2457 0.387E-02 0.390E-01
RMM: 8 -0.163232747361E+04 -0.27232E-02 -0.28533E-03 2520 0.288E-02 0.392E-01
RMM: 9 -0.163232234730E+04 0.51263E-02 -0.15895E-03 2496 0.221E-02 0.242E-01
RMM: 10 -0.163232177160E+04 0.57571E-03 -0.12248E-03 2538 0.208E-02 0.180E-01
RMM: 11 -0.163232125235E+04 0.51924E-03 -0.66270E-04 2489 0.164E-02 0.108E-01
RMM: 12 -0.163232100338E+04 0.24898E-03 -0.23640E-04 2321 0.103E-02 0.530E-02
RMM: 13 -0.163232096483E+04 0.38552E-04 -0.64559E-05 2113 0.540E-03 0.278E-02
RMM: 14 -0.163232096790E+04 -0.30695E-05 -0.32465E-05 1658 0.293E-03
3668 T= 1545. E= -.14737015E+04 F= -.16323210E+04 E0= -.16323254E+04 EK= 0.57318E+02 SP= 0.10E+03 SK= 0.18E-01
Information: wavefunction orthogonal band 1208 0.8898
Information: wavefunction orthogonal band 1210 0.8965
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163142739085E+04 0.89357E+00 -0.13950E+00 2421 0.862E-01 0.677E-01
RMM: 2 -0.163146760244E+04 -0.40212E-01 -0.35302E-01 2914 0.320E-01 0.553E-01
RMM: 3 -0.163237775896E+04 -0.91016E+00 -0.91476E-02 2523 0.165E-01 0.528E+00
RMM: 4 -0.163172157444E+04 0.65618E+00 -0.46008E-02 2472 0.126E-01 0.268E+00
RMM: 5 -0.163149007291E+04 0.23150E+00 -0.17210E-02 2508 0.815E-02 0.825E-01
RMM: 6 -0.163147758292E+04 0.12490E-01 -0.10251E-02 2541 0.546E-02 0.555E-01
RMM: 7 -0.163146781187E+04 0.97711E-02 -0.53513E-03 2484 0.421E-02 0.391E-01
RMM: 8 -0.163146974018E+04 -0.19283E-02 -0.26256E-03 2484 0.299E-02 0.348E-01
RMM: 9 -0.163146813246E+04 0.16077E-02 -0.17669E-03 2521 0.219E-02 0.283E-01
RMM: 10 -0.163146493500E+04 0.31975E-02 -0.12869E-03 2526 0.211E-02 0.182E-01
RMM: 11 -0.163146451586E+04 0.41914E-03 -0.64843E-04 2469 0.165E-02 0.109E-01
RMM: 12 -0.163146433049E+04 0.18538E-03 -0.24626E-04 2315 0.107E-02 0.591E-02
RMM: 13 -0.163146429956E+04 0.30926E-04 -0.74448E-05 2138 0.567E-03 0.339E-02
RMM: 14 -0.163146428806E+04 0.11496E-04 -0.27541E-05 1608 0.301E-03 0.230E-02
RMM: 15 -0.163146428352E+04 0.45422E-05 -0.10073E-05 1360 0.191E-03
3669 T= 1528. E= -.14736793E+04 F= -.16314643E+04 E0= -.16314671E+04 EK= 0.56687E+02 SP= 0.10E+03 SK= 0.13E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163048187768E+04 0.98241E+00 -0.15143E+00 2420 0.895E-01 0.609E-01
RMM: 2 -0.163052786965E+04 -0.45992E-01 -0.37790E-01 2921 0.330E-01 0.743E-01
RMM: 3 -0.163101973942E+04 -0.49187E+00 -0.71010E-02 2557 0.150E-01 0.432E+00
RMM: 4 -0.163063010895E+04 0.38963E+00 -0.39793E-02 2543 0.110E-01 0.154E+00
RMM: 5 -0.163059041281E+04 0.39696E-01 -0.16814E-02 2479 0.779E-02 0.124E+00
RMM: 6 -0.163053799898E+04 0.52414E-01 -0.77962E-03 2526 0.475E-02 0.612E-01
RMM: 7 -0.163052305145E+04 0.14948E-01 -0.47241E-03 2497 0.409E-02 0.356E-01
RMM: 8 -0.163052252983E+04 0.52162E-03 -0.17457E-03 2434 0.272E-02 0.206E-01
RMM: 9 -0.163052988129E+04 -0.73515E-02 -0.26222E-03 2665 0.247E-02 0.429E-01
RMM: 10 -0.163052234010E+04 0.75412E-02 -0.21754E-03 2659 0.242E-02 0.209E-01
RMM: 11 -0.163052200481E+04 0.33528E-03 -0.96941E-04 2516 0.179E-02 0.123E-01
RMM: 12 -0.163052136909E+04 0.63572E-03 -0.29148E-04 2376 0.107E-02 0.687E-02
RMM: 13 -0.163052124593E+04 0.12316E-03 -0.71723E-05 2187 0.584E-03 0.363E-02
RMM: 14 -0.163052122674E+04 0.19186E-04 -0.23723E-05 1544 0.287E-03 0.198E-02
RMM: 15 -0.163052122531E+04 0.14354E-05 -0.90853E-06 1369 0.189E-03
3670 T= 1508. E= -.14736419E+04 F= -.16305212E+04 E0= -.16305230E+04 EK= 0.55957E+02 SP= 0.10E+03 SK= 0.10E-01
Information: wavefunction orthogonal band 1208 0.8876
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162996720278E+04 0.55402E+00 -0.14958E+00 2422 0.891E-01 0.579E-01
RMM: 2 -0.163002209445E+04 -0.54892E-01 -0.38296E-01 2930 0.325E-01 0.820E-01
RMM: 3 -0.163026427850E+04 -0.24218E+00 -0.61850E-02 2612 0.139E-01 0.289E+00
RMM: 4 -0.163039898443E+04 -0.13471E+00 -0.39633E-02 2563 0.103E-01 0.273E+00
RMM: 5 -0.163005020227E+04 0.34878E+00 -0.20021E-02 2495 0.800E-02 0.123E+00
RMM: 6 -0.163001221598E+04 0.37986E-01 -0.10886E-02 2507 0.588E-02 0.425E-01
RMM: 7 -0.163001027752E+04 0.19385E-02 -0.46614E-03 2499 0.401E-02 0.365E-01
RMM: 8 -0.163001169270E+04 -0.14152E-02 -0.23208E-03 2467 0.294E-02 0.342E-01
RMM: 9 -0.163001259472E+04 -0.90202E-03 -0.24607E-03 2607 0.257E-02 0.362E-01
RMM: 10 -0.163000895857E+04 0.36361E-02 -0.20721E-03 2628 0.238E-02 0.203E-01
RMM: 11 -0.163000752436E+04 0.14342E-02 -0.70781E-04 2461 0.169E-02 0.945E-02
RMM: 12 -0.163000734934E+04 0.17502E-03 -0.22172E-04 2351 0.944E-03 0.542E-02
RMM: 13 -0.163000723819E+04 0.11115E-03 -0.61837E-05 2058 0.499E-03 0.220E-02
RMM: 14 -0.163000723269E+04 0.55029E-05 -0.23601E-05 1559 0.268E-03
3671 T= 1500. E= -.14736151E+04 F= -.16300072E+04 E0= -.16300092E+04 EK= 0.55635E+02 SP= 0.10E+03 SK= 0.10E-01
Information: wavefunction orthogonal band 1202 0.8988
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163020692824E+04 -0.19969E+00 -0.13239E+00 2421 0.825E-01 0.561E-01
RMM: 2 -0.163025316671E+04 -0.46238E-01 -0.37893E-01 2950 0.311E-01 0.607E-01
RMM: 3 -0.163064289376E+04 -0.38973E+00 -0.63917E-02 2547 0.141E-01 0.352E+00
RMM: 4 -0.163045409667E+04 0.18880E+00 -0.37287E-02 2501 0.108E-01 0.265E+00
RMM: 5 -0.163030230486E+04 0.15179E+00 -0.16912E-02 2502 0.761E-02 0.958E-01
RMM: 6 -0.163025885364E+04 0.43451E-01 -0.98002E-03 2536 0.538E-02 0.588E-01
RMM: 7 -0.163024857383E+04 0.10280E-01 -0.49984E-03 2489 0.409E-02 0.317E-01
RMM: 8 -0.163024866045E+04 -0.86618E-04 -0.17897E-03 2466 0.265E-02 0.214E-01
RMM: 9 -0.163025377278E+04 -0.51123E-02 -0.20484E-03 2617 0.215E-02 0.333E-01
RMM: 10 -0.163024707880E+04 0.66940E-02 -0.15381E-03 2589 0.208E-02 0.177E-01
RMM: 11 -0.163024711305E+04 -0.34249E-04 -0.88872E-04 2540 0.172E-02 0.151E-01
RMM: 12 -0.163024640397E+04 0.70908E-03 -0.28567E-04 2369 0.112E-02 0.456E-02
RMM: 13 -0.163024636196E+04 0.42009E-04 -0.63035E-05 2060 0.538E-03 0.240E-02
RMM: 14 -0.163024635406E+04 0.78971E-05 -0.22060E-05 1553 0.272E-03
3672 T= 1510. E= -.14736227E+04 F= -.16302464E+04 E0= -.16302484E+04 EK= 0.56033E+02 SP= 0.10E+03 SK= 0.95E-02
Information: wavefunction orthogonal band 1205 0.8880
Information: wavefunction orthogonal band 1206 0.8985
Information: wavefunction orthogonal band 1210 0.8994
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163107324576E+04 -0.82688E+00 -0.12959E+00 2421 0.816E-01 0.590E-01
RMM: 2 -0.163116538200E+04 -0.92136E-01 -0.36462E-01 2940 0.305E-01 0.135E+00
RMM: 3 -0.163122251019E+04 -0.57128E-01 -0.51310E-02 2608 0.128E-01 0.205E+00
RMM: 4 -0.163135394791E+04 -0.13144E+00 -0.31834E-02 2525 0.976E-02 0.230E+00
RMM: 5 -0.163114711164E+04 0.20684E+00 -0.14814E-02 2485 0.699E-02 0.921E-01
RMM: 6 -0.163111731009E+04 0.29802E-01 -0.77979E-03 2497 0.505E-02 0.415E-01
RMM: 7 -0.163111311734E+04 0.41927E-02 -0.32718E-03 2472 0.347E-02 0.326E-01
RMM: 8 -0.163111545030E+04 -0.23330E-02 -0.22500E-03 2515 0.272E-02 0.369E-01
RMM: 9 -0.163111263957E+04 0.28107E-02 -0.15543E-03 2535 0.207E-02 0.240E-01
RMM: 10 -0.163111102772E+04 0.16119E-02 -0.10002E-03 2507 0.196E-02 0.146E-01
RMM: 11 -0.163111079032E+04 0.23740E-03 -0.41490E-04 2407 0.136E-02 0.746E-02
RMM: 12 -0.163111069082E+04 0.99497E-04 -0.13477E-04 2309 0.742E-03 0.417E-02
RMM: 13 -0.163111064411E+04 0.46709E-04 -0.46757E-05 1793 0.392E-03 0.217E-02
RMM: 14 -0.163111063134E+04 0.12770E-04 -0.16414E-05 1427 0.241E-03 0.163E-02
RMM: 15 -0.163111062660E+04 0.47417E-05 -0.70477E-06 1352 0.163E-03
3673 T= 1537. E= -.14736600E+04 F= -.16311106E+04 E0= -.16311117E+04 EK= 0.57019E+02 SP= 0.10E+03 SK= 0.71E-02
Information: wavefunction orthogonal band 1209 0.8817
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163214047055E+04 -0.10298E+01 -0.13785E+00 2420 0.853E-01 0.645E-01
RMM: 2 -0.163221537389E+04 -0.74903E-01 -0.36183E-01 2917 0.312E-01 0.108E+00
RMM: 3 -0.163239186054E+04 -0.17649E+00 -0.58154E-02 2590 0.135E-01 0.258E+00
RMM: 4 -0.163274503532E+04 -0.35317E+00 -0.51318E-02 2504 0.120E-01 0.407E+00
RMM: 5 -0.163220318957E+04 0.54185E+00 -0.25584E-02 2494 0.940E-02 0.741E-01
RMM: 6 -0.163218954805E+04 0.13642E-01 -0.10132E-02 2501 0.599E-02 0.476E-01
RMM: 7 -0.163218079738E+04 0.87507E-02 -0.42711E-03 2469 0.392E-02 0.405E-01
RMM: 8 -0.163218181067E+04 -0.10133E-02 -0.24818E-03 2490 0.298E-02 0.336E-01
RMM: 9 -0.163218051602E+04 0.12946E-02 -0.17560E-03 2531 0.216E-02 0.310E-01
RMM: 10 -0.163217852686E+04 0.19892E-02 -0.13788E-03 2554 0.224E-02 0.180E-01
RMM: 11 -0.163217825711E+04 0.26975E-03 -0.90534E-04 2539 0.176E-02 0.119E-01
RMM: 12 -0.163217767712E+04 0.57999E-03 -0.28357E-04 2400 0.107E-02 0.555E-02
RMM: 13 -0.163217758294E+04 0.94182E-04 -0.71298E-05 2157 0.555E-03 0.226E-02
RMM: 14 -0.163217757672E+04 0.62125E-05 -0.24883E-05 1577 0.292E-03
3674 T= 1568. E= -.14736905E+04 F= -.16321776E+04 E0= -.16321772E+04 EK= 0.58182E+02 SP= 0.10E+03 SK= 0.30E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163305865983E+04 -0.88108E+00 -0.13238E+00 2420 0.836E-01 0.635E-01
RMM: 2 -0.163310789704E+04 -0.49237E-01 -0.34259E-01 2920 0.308E-01 0.669E-01
RMM: 3 -0.163356113701E+04 -0.45324E+00 -0.69641E-02 2568 0.143E-01 0.367E+00
RMM: 4 -0.163351837552E+04 0.42761E-01 -0.48191E-02 2486 0.122E-01 0.340E+00
RMM: 5 -0.163316588133E+04 0.35249E+00 -0.23140E-02 2479 0.899E-02 0.113E+00
RMM: 6 -0.163310071833E+04 0.65163E-01 -0.11839E-02 2510 0.621E-02 0.448E-01
RMM: 7 -0.163309992830E+04 0.79003E-03 -0.55822E-03 2524 0.418E-02 0.401E-01
RMM: 8 -0.163310211243E+04 -0.21841E-02 -0.35317E-03 2526 0.316E-02 0.499E-01
RMM: 9 -0.163309556960E+04 0.65428E-02 -0.20773E-03 2502 0.256E-02 0.251E-01
RMM: 10 -0.163309475755E+04 0.81205E-03 -0.13976E-03 2515 0.230E-02 0.188E-01
RMM: 11 -0.163309438552E+04 0.37203E-03 -0.72480E-04 2469 0.178E-02 0.112E-01
RMM: 12 -0.163309416368E+04 0.22184E-03 -0.24930E-04 2357 0.106E-02 0.489E-02
RMM: 13 -0.163309411634E+04 0.47342E-04 -0.81513E-05 2254 0.527E-03 0.323E-02
RMM: 14 -0.163309408440E+04 0.31942E-04 -0.31420E-05 1640 0.313E-03 0.201E-02
RMM: 15 -0.163309407674E+04 0.76562E-05 -0.12089E-05 1379 0.218E-03
3675 T= 1594. E= -.14737057E+04 F= -.16330941E+04 E0= -.16330939E+04 EK= 0.59146E+02 SP= 0.10E+03 SK= 0.10E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163363516352E+04 -0.54108E+00 -0.13996E+00 2421 0.841E-01 0.642E-01
RMM: 2 -0.163370485685E+04 -0.69693E-01 -0.37756E-01 2914 0.322E-01 0.103E+00
RMM: 3 -0.163393146729E+04 -0.22661E+00 -0.61306E-02 2607 0.138E-01 0.305E+00
RMM: 4 -0.163381920157E+04 0.11227E+00 -0.39274E-02 2482 0.113E-01 0.187E+00
RMM: 5 -0.163380945783E+04 0.97437E-02 -0.20302E-02 2502 0.808E-02 0.159E+00
RMM: 6 -0.163367961119E+04 0.12985E+00 -0.87088E-03 2482 0.537E-02 0.401E-01
RMM: 7 -0.163367799489E+04 0.16163E-02 -0.50448E-03 2547 0.396E-02 0.314E-01
RMM: 8 -0.163368014478E+04 -0.21499E-02 -0.28531E-03 2517 0.283E-02 0.351E-01
RMM: 9 -0.163367805653E+04 0.20883E-02 -0.18769E-03 2529 0.224E-02 0.309E-01
RMM: 10 -0.163367535656E+04 0.27000E-02 -0.14362E-03 2532 0.227E-02 0.178E-01
RMM: 11 -0.163367486005E+04 0.49651E-03 -0.66050E-04 2468 0.169E-02 0.102E-01
RMM: 12 -0.163367472264E+04 0.13742E-03 -0.23636E-04 2373 0.100E-02 0.670E-02
RMM: 13 -0.163367458932E+04 0.13332E-03 -0.69330E-05 2210 0.550E-03 0.289E-02
RMM: 14 -0.163367457786E+04 0.11462E-04 -0.23210E-05 1574 0.293E-03 0.183E-02
RMM: 15 -0.163367457544E+04 0.24125E-05 -0.95176E-06 1373 0.192E-03
3676 T= 1609. E= -.14737132E+04 F= -.16336746E+04 E0= -.16336758E+04 EK= 0.59691E+02 SP= 0.10E+03 SK= 0.21E-02
Information: wavefunction orthogonal band 1196 0.8868
Information: wavefunction orthogonal band 1207 0.8950
Information: wavefunction orthogonal band 1210 0.8613
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163382580000E+04 -0.15122E+00 -0.14888E+00 2420 0.881E-01 0.621E-01
RMM: 2 -0.163387259404E+04 -0.46794E-01 -0.38871E-01 2927 0.331E-01 0.665E-01
RMM: 3 -0.163444888989E+04 -0.57630E+00 -0.74685E-02 2556 0.152E-01 0.441E+00
RMM: 4 -0.163408847748E+04 0.36041E+00 -0.39339E-02 2508 0.112E-01 0.193E+00
RMM: 5 -0.163389920174E+04 0.18928E+00 -0.15036E-02 2511 0.740E-02 0.998E-01
RMM: 6 -0.163387340895E+04 0.25793E-01 -0.88741E-03 2515 0.521E-02 0.517E-01
RMM: 7 -0.163387120032E+04 0.22086E-02 -0.54616E-03 2539 0.403E-02 0.386E-01
RMM: 8 -0.163386753257E+04 0.36678E-02 -0.21514E-03 2454 0.285E-02 0.227E-01
RMM: 9 -0.163387359620E+04 -0.60636E-02 -0.22396E-03 2604 0.248E-02 0.339E-01
RMM: 10 -0.163386825372E+04 0.53425E-02 -0.19061E-03 2620 0.213E-02 0.226E-01
RMM: 11 -0.163386671786E+04 0.15359E-02 -0.83643E-04 2499 0.180E-02 0.113E-01
RMM: 12 -0.163386649069E+04 0.22717E-03 -0.27508E-04 2376 0.109E-02 0.615E-02
RMM: 13 -0.163386642762E+04 0.63078E-04 -0.80917E-05 2240 0.585E-03 0.361E-02
RMM: 14 -0.163386640513E+04 0.22483E-04 -0.30195E-05 1645 0.329E-03 0.235E-02
RMM: 15 -0.163386640084E+04 0.42872E-05 -0.12224E-05 1381 0.222E-03
3677 T= 1611. E= -.14737099E+04 F= -.16338664E+04 E0= -.16338683E+04 EK= 0.59750E+02 SP= 0.10E+03 SK= 0.11E-01
Information: wavefunction orthogonal band 1209 0.8722
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163373213000E+04 0.13428E+00 -0.15143E+00 2420 0.896E-01 0.661E-01
RMM: 2 -0.163387132423E+04 -0.13919E+00 -0.39145E-01 2906 0.334E-01 0.189E+00
RMM: 3 -0.163386597968E+04 0.53445E-02 -0.61249E-02 2618 0.140E-01 0.185E+00
RMM: 4 -0.163403431613E+04 -0.16834E+00 -0.38679E-02 2627 0.983E-02 0.189E+00
RMM: 5 -0.163382645816E+04 0.20786E+00 -0.16410E-02 2488 0.702E-02 0.137E+00
RMM: 6 -0.163377577169E+04 0.50686E-01 -0.10830E-02 2526 0.574E-02 0.446E-01
RMM: 7 -0.163377639093E+04 -0.61924E-03 -0.59124E-03 2575 0.413E-02 0.333E-01
RMM: 8 -0.163377570742E+04 0.68351E-03 -0.28220E-03 2483 0.307E-02 0.273E-01
RMM: 9 -0.163377788756E+04 -0.21801E-02 -0.23549E-03 2560 0.268E-02 0.305E-01
RMM: 10 -0.163377540548E+04 0.24821E-02 -0.15938E-03 2559 0.205E-02 0.226E-01
RMM: 11 -0.163377295908E+04 0.24464E-02 -0.66304E-04 2466 0.165E-02 0.107E-01
RMM: 12 -0.163377279392E+04 0.16515E-03 -0.20646E-04 2314 0.971E-03 0.536E-02
RMM: 13 -0.163377274963E+04 0.44294E-04 -0.64147E-05 2053 0.513E-03 0.249E-02
RMM: 14 -0.163377274494E+04 0.46821E-05 -0.24846E-05 1577 0.290E-03
3678 T= 1602. E= -.14737034E+04 F= -.16337727E+04 E0= -.16337745E+04 EK= 0.59420E+02 SP= 0.10E+03 SK= 0.27E-01
Information: wavefunction orthogonal band 1205 0.8796
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163351612889E+04 0.25662E+00 -0.14965E+00 2420 0.889E-01 0.609E-01
RMM: 2 -0.163358677326E+04 -0.70644E-01 -0.38821E-01 2912 0.330E-01 0.119E+00
RMM: 3 -0.163376793861E+04 -0.18117E+00 -0.62183E-02 2610 0.140E-01 0.270E+00
RMM: 4 -0.163361781800E+04 0.15012E+00 -0.31177E-02 2607 0.955E-02 0.964E-01
RMM: 5 -0.163360799137E+04 0.98266E-02 -0.12469E-02 2499 0.634E-02 0.109E+00
RMM: 6 -0.163357519124E+04 0.32800E-01 -0.67090E-03 2525 0.432E-02 0.675E-01
RMM: 7 -0.163355824619E+04 0.16945E-01 -0.39545E-03 2501 0.373E-02 0.313E-01
RMM: 8 -0.163355809025E+04 0.15594E-03 -0.18269E-03 2452 0.270E-02 0.254E-01
RMM: 9 -0.163356341524E+04 -0.53250E-02 -0.22446E-03 2642 0.245E-02 0.413E-01
RMM: 10 -0.163355777779E+04 0.56375E-02 -0.17210E-03 2632 0.219E-02 0.194E-01
RMM: 11 -0.163355698664E+04 0.79116E-03 -0.65909E-04 2477 0.165E-02 0.119E-01
RMM: 12 -0.163355672101E+04 0.26562E-03 -0.20829E-04 2315 0.991E-03 0.445E-02
RMM: 13 -0.163355670119E+04 0.19821E-04 -0.56989E-05 1977 0.486E-03 0.274E-02
RMM: 14 -0.163355669333E+04 0.78590E-05 -0.20608E-05 1508 0.280E-03
3679 T= 1587. E= -.14736854E+04 F= -.16335567E+04 E0= -.16335594E+04 EK= 0.58881E+02 SP= 0.10E+03 SK= 0.47E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163331929849E+04 0.23740E+00 -0.15580E+00 2420 0.897E-01 0.634E-01
RMM: 2 -0.163337475301E+04 -0.55455E-01 -0.41944E-01 2932 0.336E-01 0.773E-01
RMM: 3 -0.163378519533E+04 -0.41044E+00 -0.73270E-02 2574 0.150E-01 0.370E+00
RMM: 4 -0.163371349113E+04 0.71704E-01 -0.43000E-02 2496 0.117E-01 0.304E+00
RMM: 5 -0.163338626651E+04 0.32722E+00 -0.19154E-02 2484 0.833E-02 0.705E-01
RMM: 6 -0.163337762125E+04 0.86453E-02 -0.10526E-02 2537 0.569E-02 0.604E-01
RMM: 7 -0.163336822255E+04 0.93987E-02 -0.53150E-03 2494 0.408E-02 0.441E-01
RMM: 8 -0.163336400148E+04 0.42211E-02 -0.18919E-03 2439 0.276E-02 0.213E-01
RMM: 9 -0.163336978246E+04 -0.57810E-02 -0.20892E-03 2582 0.238E-02 0.325E-01
RMM: 10 -0.163336628825E+04 0.34942E-02 -0.21940E-03 2657 0.228E-02 0.265E-01
RMM: 11 -0.163336356126E+04 0.27270E-02 -0.10170E-03 2517 0.193E-02 0.124E-01
RMM: 12 -0.163336325654E+04 0.30472E-03 -0.33400E-04 2419 0.117E-02 0.718E-02
RMM: 13 -0.163336312937E+04 0.12716E-03 -0.95484E-05 2278 0.625E-03 0.270E-02
RMM: 14 -0.163336311929E+04 0.10084E-04 -0.30968E-05 1631 0.313E-03 0.211E-02
RMM: 15 -0.163336311354E+04 0.57497E-05 -0.10518E-05 1382 0.201E-03
3680 T= 1571. E= -.14736771E+04 F= -.16333631E+04 E0= -.16333685E+04 EK= 0.58275E+02 SP= 0.10E+03 SK= 0.68E-01
Information: wavefunction orthogonal band 1204 0.8808
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163318142138E+04 0.18170E+00 -0.15256E+00 2420 0.881E-01 0.649E-01
RMM: 2 -0.163322947782E+04 -0.48056E-01 -0.42443E-01 2942 0.332E-01 0.439E-01
RMM: 3 -0.163389632058E+04 -0.66684E+00 -0.92936E-02 2631 0.154E-01 0.343E+00
RMM: 4 -0.163338093279E+04 0.51539E+00 -0.51431E-02 2469 0.125E-01 0.214E+00
RMM: 5 -0.163342689287E+04 -0.45960E-01 -0.27728E-02 2542 0.912E-02 0.252E+00
RMM: 6 -0.163323678880E+04 0.19010E+00 -0.12320E-02 2490 0.636E-02 0.655E-01
RMM: 7 -0.163322729238E+04 0.94964E-02 -0.76507E-03 2535 0.496E-02 0.319E-01
RMM: 8 -0.163322893341E+04 -0.16410E-02 -0.23515E-03 2515 0.283E-02 0.294E-01
RMM: 9 -0.163323088108E+04 -0.19477E-02 -0.19192E-03 2545 0.223E-02 0.311E-01
RMM: 10 -0.163322645165E+04 0.44294E-02 -0.14896E-03 2538 0.223E-02 0.207E-01
RMM: 11 -0.163322598324E+04 0.46841E-03 -0.80064E-04 2489 0.182E-02 0.122E-01
RMM: 12 -0.163322573048E+04 0.25276E-03 -0.28476E-04 2387 0.112E-02 0.704E-02
RMM: 13 -0.163322563497E+04 0.95512E-04 -0.87013E-05 2261 0.604E-03 0.366E-02
RMM: 14 -0.163322560581E+04 0.29156E-04 -0.34359E-05 1669 0.332E-03 0.217E-02
RMM: 15 -0.163322560118E+04 0.46302E-05 -0.12733E-05 1386 0.219E-03
3681 T= 1554. E= -.14736758E+04 F= -.16332256E+04 E0= -.16332338E+04 EK= 0.57654E+02 SP= 0.10E+03 SK= 0.87E-01
Information: wavefunction orthogonal band 1208 0.8862
Information: wavefunction orthogonal band 1209 0.8863
Information: wavefunction orthogonal band 1210 0.8864
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163304171822E+04 0.18389E+00 -0.14354E+00 2420 0.865E-01 0.627E-01
RMM: 2 -0.163307880337E+04 -0.37085E-01 -0.38318E-01 2922 0.323E-01 0.363E-01
RMM: 3 -0.163400008316E+04 -0.92128E+00 -0.92720E-02 2564 0.164E-01 0.548E+00
RMM: 4 -0.163312893058E+04 0.87115E+00 -0.38726E-02 2457 0.120E-01 0.123E+00
RMM: 5 -0.163311157904E+04 0.17352E-01 -0.15842E-02 2590 0.733E-02 0.865E-01
RMM: 6 -0.163309780796E+04 0.13771E-01 -0.90987E-03 2581 0.494E-02 0.591E-01
RMM: 7 -0.163308591335E+04 0.11895E-01 -0.37219E-03 2475 0.342E-02 0.381E-01
RMM: 8 -0.163308335645E+04 0.25569E-02 -0.19107E-03 2480 0.263E-02 0.201E-01
RMM: 9 -0.163308887767E+04 -0.55212E-02 -0.19996E-03 2601 0.219E-02 0.306E-01
RMM: 10 -0.163308483384E+04 0.40438E-02 -0.17346E-03 2631 0.209E-02 0.228E-01
RMM: 11 -0.163308280501E+04 0.20288E-02 -0.96493E-04 2556 0.177E-02 0.138E-01
RMM: 12 -0.163308244105E+04 0.36396E-03 -0.34014E-04 2421 0.119E-02 0.814E-02
RMM: 13 -0.163308230000E+04 0.14105E-03 -0.90137E-05 2258 0.637E-03 0.348E-02
RMM: 14 -0.163308228684E+04 0.13159E-04 -0.30792E-05 1637 0.319E-03 0.202E-02
RMM: 15 -0.163308228725E+04 -0.40510E-06 -0.11212E-05 1381 0.202E-03
3682 T= 1536. E= -.14736816E+04 F= -.16330823E+04 E0= -.16330924E+04 EK= 0.56975E+02 SP= 0.10E+03 SK= 0.10E+00
Information: wavefunction orthogonal band 1203 0.8955
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163279478839E+04 0.28750E+00 -0.13903E+00 2420 0.864E-01 0.632E-01
RMM: 2 -0.163283608049E+04 -0.41292E-01 -0.34520E-01 2890 0.318E-01 0.526E-01
RMM: 3 -0.163351872248E+04 -0.68264E+00 -0.80979E-02 2570 0.153E-01 0.427E+00
RMM: 4 -0.163306203628E+04 0.45669E+00 -0.42912E-02 2470 0.122E-01 0.287E+00
RMM: 5 -0.163289056864E+04 0.17147E+00 -0.20762E-02 2509 0.848E-02 0.110E+00
RMM: 6 -0.163284058308E+04 0.49986E-01 -0.11071E-02 2534 0.590E-02 0.428E-01
RMM: 7 -0.163283487692E+04 0.57062E-02 -0.46020E-03 2506 0.388E-02 0.361E-01
RMM: 8 -0.163283315889E+04 0.17180E-02 -0.20132E-03 2461 0.274E-02 0.234E-01
RMM: 9 -0.163283780846E+04 -0.46496E-02 -0.23184E-03 2607 0.238E-02 0.446E-01
RMM: 10 -0.163283208057E+04 0.57279E-02 -0.15285E-03 2570 0.221E-02 0.192E-01
RMM: 11 -0.163283149956E+04 0.58101E-03 -0.77778E-04 2496 0.174E-02 0.114E-01
RMM: 12 -0.163283132775E+04 0.17181E-03 -0.27275E-04 2355 0.111E-02 0.626E-02
RMM: 13 -0.163283126882E+04 0.58931E-04 -0.81370E-05 2234 0.580E-03 0.261E-02
RMM: 14 -0.163283126412E+04 0.47075E-05 -0.29102E-05 1633 0.301E-03
3683 T= 1514. E= -.14736867E+04 F= -.16328313E+04 E0= -.16328431E+04 EK= 0.56163E+02 SP= 0.10E+03 SK= 0.11E+00
Information: wavefunction orthogonal band 1206 0.8877
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163242875645E+04 0.40251E+00 -0.13777E+00 2421 0.867E-01 0.647E-01
RMM: 2 -0.163247874314E+04 -0.49987E-01 -0.32466E-01 2866 0.316E-01 0.661E-01
RMM: 3 -0.163292644929E+04 -0.44771E+00 -0.71655E-02 2569 0.145E-01 0.340E+00
RMM: 4 -0.163273199556E+04 0.19445E+00 -0.53796E-02 2485 0.127E-01 0.333E+00
RMM: 5 -0.163269885159E+04 0.33144E-01 -0.34794E-02 2534 0.102E-01 0.202E+00
RMM: 6 -0.163246999280E+04 0.22886E+00 -0.15923E-02 2494 0.728E-02 0.507E-01
RMM: 7 -0.163246493784E+04 0.50550E-02 -0.65210E-03 2526 0.466E-02 0.334E-01
RMM: 8 -0.163246871589E+04 -0.37781E-02 -0.28914E-03 2472 0.315E-02 0.382E-01
RMM: 9 -0.163246492070E+04 0.37952E-02 -0.17824E-03 2494 0.234E-02 0.310E-01
RMM: 10 -0.163246321832E+04 0.17024E-02 -0.11205E-03 2482 0.212E-02 0.160E-01
RMM: 11 -0.163246282849E+04 0.38983E-03 -0.53580E-04 2431 0.156E-02 0.102E-01
RMM: 12 -0.163246267737E+04 0.15112E-03 -0.20465E-04 2317 0.965E-03 0.484E-02
RMM: 13 -0.163246264689E+04 0.30480E-04 -0.68286E-05 2066 0.488E-03 0.240E-02
RMM: 14 -0.163246263995E+04 0.69362E-05 -0.25713E-05 1601 0.274E-03
3684 T= 1489. E= -.14736846E+04 F= -.16324626E+04 E0= -.16324771E+04 EK= 0.55236E+02 SP= 0.10E+03 SK= 0.11E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163204801816E+04 0.41463E+00 -0.14434E+00 2421 0.876E-01 0.603E-01
RMM: 2 -0.163209203357E+04 -0.44015E-01 -0.35618E-01 2892 0.325E-01 0.599E-01
RMM: 3 -0.163260585728E+04 -0.51382E+00 -0.75934E-02 2565 0.151E-01 0.411E+00
RMM: 4 -0.163222179458E+04 0.38406E+00 -0.45464E-02 2512 0.117E-01 0.209E+00
RMM: 5 -0.163209843298E+04 0.12336E+00 -0.19265E-02 2473 0.879E-02 0.659E-01
RMM: 6 -0.163216030677E+04 -0.61874E-01 -0.11016E-02 2604 0.493E-02 0.120E+00
RMM: 7 -0.163208874453E+04 0.71562E-01 -0.68918E-03 2526 0.441E-02 0.316E-01
RMM: 8 -0.163209966332E+04 -0.10919E-01 -0.48199E-03 2572 0.356E-02 0.511E-01
RMM: 9 -0.163208612757E+04 0.13536E-01 -0.24817E-03 2525 0.273E-02 0.216E-01
RMM: 10 -0.163208541860E+04 0.70897E-03 -0.10810E-03 2464 0.208E-02 0.174E-01
RMM: 11 -0.163208521869E+04 0.19992E-03 -0.63072E-04 2484 0.161E-02 0.127E-01
RMM: 12 -0.163208498586E+04 0.23283E-03 -0.23097E-04 2353 0.103E-02 0.532E-02
RMM: 13 -0.163208494761E+04 0.38249E-04 -0.79443E-05 2192 0.552E-03 0.343E-02
RMM: 14 -0.163208492634E+04 0.21267E-04 -0.27626E-05 1612 0.308E-03 0.214E-02
RMM: 15 -0.163208491603E+04 0.10308E-04 -0.10787E-05 1378 0.198E-03 0.111E-02
RMM: 16 -0.163208491512E+04 0.90698E-06 -0.45749E-06 1321 0.130E-03
3685 T= 1465. E= -.14736610E+04 F= -.16320849E+04 E0= -.16321013E+04 EK= 0.54340E+02 SP= 0.10E+03 SK= 0.10E+00
Information: wavefunction orthogonal band 1209 0.8816
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163189701897E+04 0.18790E+00 -0.14819E+00 2421 0.871E-01 0.601E-01
RMM: 2 -0.163196047974E+04 -0.63461E-01 -0.39264E-01 2909 0.330E-01 0.959E-01
RMM: 3 -0.163213605383E+04 -0.17557E+00 -0.59638E-02 2620 0.137E-01 0.254E+00
RMM: 4 -0.163221905044E+04 -0.82997E-01 -0.36034E-02 2515 0.105E-01 0.261E+00
RMM: 5 -0.163194484631E+04 0.27420E+00 -0.14196E-02 2475 0.722E-02 0.575E-01
RMM: 6 -0.163194083001E+04 0.40163E-02 -0.74741E-03 2514 0.511E-02 0.316E-01
RMM: 7 -0.163195401613E+04 -0.13186E-01 -0.53895E-03 2594 0.353E-02 0.565E-01
RMM: 8 -0.163193934694E+04 0.14669E-01 -0.31716E-03 2537 0.311E-02 0.252E-01
RMM: 9 -0.163193861390E+04 0.73305E-03 -0.15408E-03 2498 0.237E-02 0.156E-01
RMM: 10 -0.163193829596E+04 0.31794E-03 -0.79892E-04 2466 0.178E-02 0.129E-01
RMM: 11 -0.163193800155E+04 0.29442E-03 -0.30796E-04 2370 0.116E-02 0.718E-02
RMM: 12 -0.163193813783E+04 -0.13628E-03 -0.15021E-04 2407 0.677E-03 0.742E-02
RMM: 13 -0.163193787037E+04 0.26746E-03 -0.61536E-05 2009 0.423E-03 0.263E-02
RMM: 14 -0.163193784367E+04 0.26703E-04 -0.18262E-05 1464 0.259E-03 0.166E-02
RMM: 15 -0.163193783736E+04 0.63057E-05 -0.79079E-06 1374 0.172E-03
3686 T= 1448. E= -.14736428E+04 F= -.16319378E+04 E0= -.16319551E+04 EK= 0.53708E+02 SP= 0.10E+03 SK= 0.89E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163216111189E+04 -0.22327E+00 -0.14286E+00 2421 0.844E-01 0.550E-01
RMM: 2 -0.163225340724E+04 -0.92295E-01 -0.39408E-01 2928 0.324E-01 0.146E+00
RMM: 3 -0.163227599162E+04 -0.22584E-01 -0.54024E-02 2645 0.131E-01 0.160E+00
RMM: 4 -0.163226366886E+04 0.12323E-01 -0.27292E-02 2627 0.858E-02 0.112E+00
RMM: 5 -0.163220583836E+04 0.57831E-01 -0.92340E-03 2471 0.573E-02 0.347E-01
RMM: 6 -0.163224591551E+04 -0.40077E-01 -0.65515E-03 2554 0.394E-02 0.101E+00
RMM: 7 -0.163220623887E+04 0.39677E-01 -0.49140E-03 2597 0.345E-02 0.358E-01
RMM: 8 -0.163220430174E+04 0.19371E-02 -0.20499E-03 2486 0.278E-02 0.222E-01
RMM: 9 -0.163220875254E+04 -0.44508E-02 -0.23536E-03 2650 0.246E-02 0.368E-01
RMM: 10 -0.163220295335E+04 0.57992E-02 -0.15697E-03 2596 0.207E-02 0.153E-01
RMM: 11 -0.163220217232E+04 0.78103E-03 -0.42513E-04 2432 0.135E-02 0.799E-02
RMM: 12 -0.163220208690E+04 0.85423E-04 -0.13381E-04 2309 0.750E-03 0.447E-02
RMM: 13 -0.163220205339E+04 0.33507E-04 -0.41243E-05 1766 0.401E-03 0.252E-02
RMM: 14 -0.163220204559E+04 0.77938E-05 -0.15937E-05 1445 0.242E-03
3687 T= 1443. E= -.14736462E+04 F= -.16322020E+04 E0= -.16322212E+04 EK= 0.53516E+02 SP= 0.10E+03 SK= 0.72E-01
Information: wavefunction orthogonal band 1203 0.8988
Information: wavefunction orthogonal band 1210 0.8656
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163278728827E+04 -0.58523E+00 -0.13721E+00 2420 0.825E-01 0.563E-01
RMM: 2 -0.163285067900E+04 -0.63391E-01 -0.37504E-01 2918 0.317E-01 0.109E+00
RMM: 3 -0.163300990977E+04 -0.15923E+00 -0.57803E-02 2597 0.136E-01 0.249E+00
RMM: 4 -0.163310114231E+04 -0.91233E-01 -0.38428E-02 2585 0.100E-01 0.229E+00
RMM: 5 -0.163289128731E+04 0.20986E+00 -0.20346E-02 2509 0.778E-02 0.123E+00
RMM: 6 -0.163283084460E+04 0.60443E-01 -0.97142E-03 2506 0.566E-02 0.375E-01
RMM: 7 -0.163282824035E+04 0.26042E-02 -0.36755E-03 2490 0.368E-02 0.372E-01
RMM: 8 -0.163283214660E+04 -0.39062E-02 -0.26478E-03 2543 0.279E-02 0.387E-01
RMM: 9 -0.163282852440E+04 0.36222E-02 -0.18279E-03 2557 0.229E-02 0.250E-01
RMM: 10 -0.163282718709E+04 0.13373E-02 -0.11011E-03 2514 0.197E-02 0.164E-01
RMM: 11 -0.163282674574E+04 0.44135E-03 -0.50444E-04 2462 0.146E-02 0.937E-02
RMM: 12 -0.163282652285E+04 0.22289E-03 -0.16833E-04 2334 0.886E-03 0.408E-02
RMM: 13 -0.163282650425E+04 0.18604E-04 -0.49396E-05 1847 0.447E-03 0.290E-02
RMM: 14 -0.163282649580E+04 0.84443E-05 -0.17734E-05 1445 0.255E-03
3688 T= 1448. E= -.14736628E+04 F= -.16328265E+04 E0= -.16328500E+04 EK= 0.53722E+02 SP= 0.11E+03 SK= 0.56E-01
Information: wavefunction orthogonal band 1209 0.8799
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163353359560E+04 -0.70709E+00 -0.13989E+00 2422 0.835E-01 0.604E-01
RMM: 2 -0.163359236955E+04 -0.58774E-01 -0.38351E-01 2933 0.318E-01 0.696E-01
RMM: 3 -0.163393418847E+04 -0.34182E+00 -0.71846E-02 2583 0.145E-01 0.306E+00
RMM: 4 -0.163375056459E+04 0.18362E+00 -0.43564E-02 2495 0.114E-01 0.208E+00
RMM: 5 -0.163389136194E+04 -0.14080E+00 -0.31929E-02 2546 0.924E-02 0.313E+00
RMM: 6 -0.163357885812E+04 0.31250E+00 -0.17837E-02 2514 0.765E-02 0.546E-01
RMM: 7 -0.163357388112E+04 0.49770E-02 -0.69259E-03 2507 0.502E-02 0.267E-01
RMM: 8 -0.163357510945E+04 -0.12283E-02 -0.23686E-03 2496 0.294E-02 0.302E-01
RMM: 9 -0.163357840529E+04 -0.32958E-02 -0.20990E-03 2550 0.244E-02 0.340E-01
RMM: 10 -0.163357448399E+04 0.39213E-02 -0.17721E-03 2590 0.223E-02 0.238E-01
RMM: 11 -0.163357301743E+04 0.14666E-02 -0.87756E-04 2488 0.188E-02 0.119E-01
RMM: 12 -0.163357274831E+04 0.26911E-03 -0.30588E-04 2399 0.120E-02 0.524E-02
RMM: 13 -0.163357271577E+04 0.32544E-04 -0.82999E-05 2239 0.618E-03 0.310E-02
RMM: 14 -0.163357269974E+04 0.16029E-04 -0.30906E-05 1646 0.326E-03 0.181E-02
RMM: 15 -0.163357269789E+04 0.18487E-05 -0.12445E-05 1406 0.213E-03
3689 T= 1458. E= -.14736929E+04 F= -.16335727E+04 E0= -.16336019E+04 EK= 0.54080E+02 SP= 0.11E+03 SK= 0.45E-01
Information: wavefunction orthogonal band 1205 0.8931
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163406969524E+04 -0.49700E+00 -0.13996E+00 2420 0.842E-01 0.626E-01
RMM: 2 -0.163415490201E+04 -0.85207E-01 -0.37520E-01 2932 0.318E-01 0.108E+00
RMM: 3 -0.163431399738E+04 -0.15910E+00 -0.60008E-02 2613 0.136E-01 0.267E+00
RMM: 4 -0.163434875407E+04 -0.34757E-01 -0.51011E-02 2526 0.119E-01 0.238E+00
RMM: 5 -0.163430151626E+04 0.47238E-01 -0.30144E-02 2531 0.924E-02 0.196E+00
RMM: 6 -0.163411658529E+04 0.18493E+00 -0.14964E-02 2506 0.696E-02 0.556E-01
RMM: 7 -0.163411003333E+04 0.65520E-02 -0.55302E-03 2517 0.446E-02 0.324E-01
RMM: 8 -0.163411977923E+04 -0.97459E-02 -0.38408E-03 2547 0.316E-02 0.534E-01
RMM: 9 -0.163410965142E+04 0.10128E-01 -0.26365E-03 2537 0.286E-02 0.243E-01
RMM: 10 -0.163410902305E+04 0.62837E-03 -0.11957E-03 2465 0.222E-02 0.153E-01
RMM: 11 -0.163410909337E+04 -0.70321E-04 -0.73309E-04 2492 0.165E-02 0.127E-01
RMM: 12 -0.163410853836E+04 0.55500E-03 -0.27548E-04 2420 0.104E-02 0.572E-02
RMM: 13 -0.163410843943E+04 0.98939E-04 -0.84968E-05 2253 0.585E-03 0.319E-02
RMM: 14 -0.163410841501E+04 0.24412E-04 -0.31150E-05 1630 0.329E-03 0.172E-02
RMM: 15 -0.163410841318E+04 0.18376E-05 -0.12289E-05 1382 0.220E-03
3690 T= 1463. E= -.14737043E+04 F= -.16341084E+04 E0= -.16341424E+04 EK= 0.54282E+02 SP= 0.11E+03 SK= 0.36E-01
Information: wavefunction orthogonal band 1202 0.8944
Information: wavefunction orthogonal band 1206 0.8973
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163419873754E+04 -0.90323E-01 -0.13428E+00 2422 0.830E-01 0.644E-01
RMM: 2 -0.163428312092E+04 -0.84383E-01 -0.34317E-01 2915 0.313E-01 0.140E+00
RMM: 3 -0.163440745070E+04 -0.12433E+00 -0.58525E-02 2616 0.136E-01 0.247E+00
RMM: 4 -0.163430403817E+04 0.10341E+00 -0.29755E-02 2503 0.981E-02 0.146E+00
RMM: 5 -0.163429206091E+04 0.11977E-01 -0.12626E-02 2490 0.676E-02 0.105E+00
RMM: 6 -0.163424460426E+04 0.47457E-01 -0.59538E-03 2581 0.410E-02 0.472E-01
RMM: 7 -0.163423754534E+04 0.70589E-02 -0.41319E-03 2510 0.365E-02 0.332E-01
RMM: 8 -0.163423996477E+04 -0.24194E-02 -0.22180E-03 2496 0.269E-02 0.315E-01
RMM: 9 -0.163423747521E+04 0.24896E-02 -0.14908E-03 2525 0.204E-02 0.236E-01
RMM: 10 -0.163423529755E+04 0.21777E-02 -0.11532E-03 2526 0.201E-02 0.152E-01
RMM: 11 -0.163423502469E+04 0.27287E-03 -0.53812E-04 2474 0.145E-02 0.101E-01
RMM: 12 -0.163423468690E+04 0.33779E-03 -0.18368E-04 2352 0.882E-03 0.529E-02
RMM: 13 -0.163423462091E+04 0.65991E-04 -0.52225E-05 1932 0.482E-03 0.246E-02
RMM: 14 -0.163423461623E+04 0.46786E-05 -0.19874E-05 1506 0.270E-03
3691 T= 1459. E= -.14737130E+04 F= -.16342346E+04 E0= -.16342709E+04 EK= 0.54110E+02 SP= 0.11E+03 SK= 0.28E-01
Information: wavefunction orthogonal band 1197 0.8988
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163384086630E+04 0.39375E+00 -0.13758E+00 2421 0.834E-01 0.609E-01
RMM: 2 -0.163388008255E+04 -0.39216E-01 -0.36373E-01 2923 0.318E-01 0.375E-01
RMM: 3 -0.163455907916E+04 -0.67900E+00 -0.81761E-02 2595 0.146E-01 0.352E+00
RMM: 4 -0.163400618684E+04 0.55289E+00 -0.42073E-02 2466 0.117E-01 0.214E+00
RMM: 5 -0.163401849496E+04 -0.12308E-01 -0.22890E-02 2534 0.855E-02 0.198E+00
RMM: 6 -0.163388269386E+04 0.13580E+00 -0.10316E-02 2501 0.577E-02 0.416E-01
RMM: 7 -0.163388334233E+04 -0.64847E-03 -0.60743E-03 2567 0.425E-02 0.334E-01
RMM: 8 -0.163388314094E+04 0.20139E-03 -0.26652E-03 2496 0.285E-02 0.333E-01
RMM: 9 -0.163388220723E+04 0.93371E-03 -0.17169E-03 2507 0.225E-02 0.305E-01
RMM: 10 -0.163387937760E+04 0.28296E-02 -0.12083E-03 2502 0.207E-02 0.194E-01
RMM: 11 -0.163387920612E+04 0.17149E-03 -0.59709E-04 2461 0.161E-02 0.132E-01
RMM: 12 -0.163387886022E+04 0.34589E-03 -0.24721E-04 2356 0.108E-02 0.504E-02
RMM: 13 -0.163387882950E+04 0.30726E-04 -0.68733E-05 2157 0.550E-03 0.257E-02
RMM: 14 -0.163387882323E+04 0.62682E-05 -0.25726E-05 1587 0.294E-03
3692 T= 1442. E= -.14737024E+04 F= -.16338788E+04 E0= -.16339145E+04 EK= 0.53513E+02 SP= 0.11E+03 SK= 0.20E-01
Information: wavefunction orthogonal band 1208 0.8915
Information: wavefunction orthogonal band 1210 0.8905
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163317727202E+04 0.70156E+00 -0.14191E+00 2421 0.850E-01 0.574E-01
RMM: 2 -0.163328169671E+04 -0.10442E+00 -0.37501E-01 2913 0.324E-01 0.128E+00
RMM: 3 -0.163334339548E+04 -0.61699E-01 -0.55904E-02 2619 0.133E-01 0.223E+00
RMM: 4 -0.163333385636E+04 0.95391E-02 -0.41932E-02 2522 0.108E-01 0.169E+00
RMM: 5 -0.163340068430E+04 -0.66828E-01 -0.24155E-02 2516 0.870E-02 0.188E+00
RMM: 6 -0.163322184540E+04 0.17884E+00 -0.86961E-03 2474 0.553E-02 0.447E-01
RMM: 7 -0.163321867308E+04 0.31723E-02 -0.51143E-03 2534 0.404E-02 0.339E-01
RMM: 8 -0.163322412287E+04 -0.54498E-02 -0.32759E-03 2526 0.308E-02 0.476E-01
RMM: 9 -0.163321721051E+04 0.69124E-02 -0.18340E-03 2504 0.241E-02 0.236E-01
RMM: 10 -0.163321618900E+04 0.10215E-02 -0.11857E-03 2507 0.214E-02 0.138E-01
RMM: 11 -0.163321596065E+04 0.22835E-03 -0.50687E-04 2443 0.151E-02 0.934E-02
RMM: 12 -0.163321582974E+04 0.13091E-03 -0.17517E-04 2324 0.880E-03 0.496E-02
RMM: 13 -0.163321578532E+04 0.44416E-04 -0.63918E-05 2073 0.491E-03 0.240E-02
RMM: 14 -0.163321577828E+04 0.70451E-05 -0.27235E-05 1611 0.283E-03
3693 T= 1420. E= -.14736708E+04 F= -.16332158E+04 E0= -.16332473E+04 EK= 0.52684E+02 SP= 0.11E+03 SK= 0.11E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163259603282E+04 0.61975E+00 -0.13658E+00 2420 0.837E-01 0.582E-01
RMM: 2 -0.163281524010E+04 -0.21921E+00 -0.36029E-01 2899 0.318E-01 0.260E+00
RMM: 3 -0.163266148777E+04 0.15375E+00 -0.56170E-02 2586 0.136E-01 0.115E+00
RMM: 4 -0.163268246543E+04 -0.20978E-01 -0.20906E-02 2591 0.857E-02 0.116E+00
RMM: 5 -0.163266351219E+04 0.18953E-01 -0.89729E-03 2521 0.517E-02 0.857E-01
RMM: 6 -0.163263958659E+04 0.23926E-01 -0.49226E-03 2492 0.413E-02 0.399E-01
RMM: 7 -0.163264068419E+04 -0.10976E-02 -0.41446E-03 2544 0.334E-02 0.454E-01
RMM: 8 -0.163263440697E+04 0.62772E-02 -0.23245E-03 2514 0.282E-02 0.244E-01
RMM: 9 -0.163263587138E+04 -0.14644E-02 -0.18655E-03 2569 0.235E-02 0.257E-01
RMM: 10 -0.163263455324E+04 0.13181E-02 -0.11485E-03 2545 0.176E-02 0.235E-01
RMM: 11 -0.163263282355E+04 0.17297E-02 -0.58702E-04 2479 0.150E-02 0.107E-01
RMM: 12 -0.163263257099E+04 0.25257E-03 -0.17695E-04 2308 0.878E-03 0.392E-02
RMM: 13 -0.163263253655E+04 0.34443E-04 -0.51158E-05 1889 0.442E-03 0.232E-02
RMM: 14 -0.163263253038E+04 0.61673E-05 -0.20520E-05 1520 0.256E-03
3694 T= 1402. E= -.14736527E+04 F= -.16326325E+04 E0= -.16326579E+04 EK= 0.51993E+02 SP= 0.11E+03 SK= 0.29E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163237072220E+04 0.26181E+00 -0.13146E+00 2420 0.809E-01 0.571E-01
RMM: 2 -0.163244834678E+04 -0.77625E-01 -0.35741E-01 2929 0.310E-01 0.127E+00
RMM: 3 -0.163254974754E+04 -0.10140E+00 -0.51911E-02 2582 0.130E-01 0.226E+00
RMM: 4 -0.163262983028E+04 -0.80083E-01 -0.38740E-02 2494 0.108E-01 0.270E+00
RMM: 5 -0.163250269084E+04 0.12714E+00 -0.19769E-02 2503 0.806E-02 0.120E+00
RMM: 6 -0.163241183660E+04 0.90854E-01 -0.81912E-03 2500 0.539E-02 0.401E-01
RMM: 7 -0.163241319338E+04 -0.13568E-02 -0.47518E-03 2516 0.388E-02 0.349E-01
RMM: 8 -0.163241750132E+04 -0.43079E-02 -0.35430E-03 2560 0.303E-02 0.422E-01
RMM: 9 -0.163240961596E+04 0.78854E-02 -0.23405E-03 2560 0.255E-02 0.252E-01
RMM: 10 -0.163240811307E+04 0.15029E-02 -0.12310E-03 2501 0.213E-02 0.158E-01
RMM: 11 -0.163240790591E+04 0.20716E-03 -0.61094E-04 2468 0.159E-02 0.115E-01
RMM: 12 -0.163240762463E+04 0.28128E-03 -0.24479E-04 2358 0.103E-02 0.588E-02
RMM: 13 -0.163240754315E+04 0.81481E-04 -0.67220E-05 2169 0.549E-03 0.319E-02
RMM: 14 -0.163240752308E+04 0.20073E-04 -0.24548E-05 1567 0.297E-03 0.205E-02
RMM: 15 -0.163240752078E+04 0.22959E-05 -0.89920E-06 1375 0.186E-03
3695 T= 1394. E= -.14736512E+04 F= -.16324075E+04 E0= -.16324269E+04 EK= 0.51729E+02 SP= 0.11E+03 SK= 0.80E-05
Information: wavefunction orthogonal band 1208 0.8831
Information: wavefunction orthogonal band 1209 0.8958
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163251339556E+04 -0.10587E+00 -0.13034E+00 2421 0.811E-01 0.572E-01
RMM: 2 -0.163256004783E+04 -0.46652E-01 -0.35034E-01 2918 0.308E-01 0.653E-01
RMM: 3 -0.163288379919E+04 -0.32375E+00 -0.62533E-02 2558 0.139E-01 0.273E+00
RMM: 4 -0.163266166524E+04 0.22213E+00 -0.29674E-02 2515 0.957E-02 0.134E+00
RMM: 5 -0.163264044637E+04 0.21219E-01 -0.13501E-02 2595 0.642E-02 0.190E+00
RMM: 6 -0.163255224061E+04 0.88206E-01 -0.73395E-03 2476 0.492E-02 0.357E-01
RMM: 7 -0.163255234151E+04 -0.10090E-03 -0.44771E-03 2529 0.386E-02 0.327E-01
RMM: 8 -0.163255127595E+04 0.10656E-02 -0.15360E-03 2437 0.250E-02 0.215E-01
RMM: 9 -0.163255646441E+04 -0.51885E-02 -0.19842E-03 2624 0.223E-02 0.391E-01
RMM: 10 -0.163255090506E+04 0.55594E-02 -0.17212E-03 2638 0.216E-02 0.176E-01
RMM: 11 -0.163255021483E+04 0.69023E-03 -0.66939E-04 2490 0.160E-02 0.942E-02
RMM: 12 -0.163255014124E+04 0.73588E-04 -0.22738E-04 2376 0.957E-03 0.622E-02
RMM: 13 -0.163254999544E+04 0.14579E-03 -0.70799E-05 2160 0.534E-03 0.281E-02
RMM: 14 -0.163254998059E+04 0.14858E-04 -0.20184E-05 1491 0.283E-03 0.203E-02
RMM: 15 -0.163254997821E+04 0.23721E-05 -0.96074E-06 1378 0.189E-03
3696 T= 1399. E= -.14736664E+04 F= -.16325500E+04 E0= -.16325640E+04 EK= 0.51905E+02 SP= 0.11E+03 SK= 0.36E-02
Information: wavefunction orthogonal band 1210 0.8879
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163278444575E+04 -0.23447E+00 -0.13129E+00 2421 0.825E-01 0.599E-01
RMM: 2 -0.163285298363E+04 -0.68538E-01 -0.33841E-01 2910 0.310E-01 0.102E+00
RMM: 3 -0.163301198785E+04 -0.15900E+00 -0.56251E-02 2602 0.132E-01 0.230E+00
RMM: 4 -0.163346537272E+04 -0.45338E+00 -0.46299E-02 2559 0.111E-01 0.437E+00
RMM: 5 -0.163282954996E+04 0.63582E+00 -0.20793E-02 2478 0.879E-02 0.617E-01
RMM: 6 -0.163283248472E+04 -0.29348E-02 -0.10846E-02 2546 0.593E-02 0.502E-01
RMM: 7 -0.163282361474E+04 0.88700E-02 -0.43904E-03 2492 0.375E-02 0.365E-01
RMM: 8 -0.163282371127E+04 -0.96523E-04 -0.22507E-03 2493 0.273E-02 0.315E-01
RMM: 9 -0.163282281901E+04 0.89225E-03 -0.15926E-03 2517 0.209E-02 0.312E-01
RMM: 10 -0.163282062622E+04 0.21928E-02 -0.12755E-03 2542 0.213E-02 0.184E-01
RMM: 11 -0.163282044241E+04 0.18380E-03 -0.77516E-04 2525 0.169E-02 0.139E-01
RMM: 12 -0.163282001246E+04 0.42995E-03 -0.29446E-04 2407 0.112E-02 0.802E-02
RMM: 13 -0.163281986460E+04 0.14785E-03 -0.83163E-05 2262 0.612E-03 0.294E-02
RMM: 14 -0.163281986050E+04 0.41049E-05 -0.31385E-05 1627 0.327E-03
3697 T= 1410. E= -.14736839E+04 F= -.16328199E+04 E0= -.16328275E+04 EK= 0.52294E+02 SP= 0.11E+03 SK= 0.13E-01
Information: wavefunction orthogonal band 1207 0.8826
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163292186457E+04 -0.10200E+00 -0.13211E+00 2420 0.833E-01 0.641E-01
RMM: 2 -0.163298289132E+04 -0.61027E-01 -0.32633E-01 2904 0.313E-01 0.973E-01
RMM: 3 -0.163327377455E+04 -0.29088E+00 -0.61454E-02 2563 0.138E-01 0.307E+00
RMM: 4 -0.163367292688E+04 -0.39915E+00 -0.52629E-02 2543 0.120E-01 0.458E+00
RMM: 5 -0.163297190524E+04 0.70102E+00 -0.25709E-02 2481 0.959E-02 0.702E-01
RMM: 6 -0.163297373794E+04 -0.18327E-02 -0.12307E-02 2542 0.637E-02 0.575E-01
RMM: 7 -0.163295882452E+04 0.14913E-01 -0.46581E-03 2464 0.407E-02 0.364E-01
RMM: 8 -0.163295707847E+04 0.17460E-02 -0.20555E-03 2464 0.281E-02 0.228E-01
RMM: 9 -0.163295964235E+04 -0.25639E-02 -0.15895E-03 2512 0.226E-02 0.313E-01
RMM: 10 -0.163295740256E+04 0.22398E-02 -0.11645E-03 2553 0.177E-02 0.217E-01
RMM: 11 -0.163295627502E+04 0.11275E-02 -0.62663E-04 2505 0.154E-02 0.952E-02
RMM: 12 -0.163295620283E+04 0.72192E-04 -0.25084E-04 2400 0.102E-02 0.737E-02
RMM: 13 -0.163295600494E+04 0.19790E-03 -0.96902E-05 2316 0.563E-03 0.386E-02
RMM: 14 -0.163295596578E+04 0.39158E-04 -0.30622E-05 1632 0.351E-03 0.167E-02
RMM: 15 -0.163295596285E+04 0.29272E-05 -0.12230E-05 1380 0.214E-03
3698 T= 1419. E= -.14736911E+04 F= -.16329560E+04 E0= -.16329564E+04 EK= 0.52638E+02 SP= 0.11E+03 SK= 0.26E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163283611255E+04 0.11985E+00 -0.14563E+00 2422 0.865E-01 0.641E-01
RMM: 2 -0.163287581916E+04 -0.39707E-01 -0.36243E-01 2904 0.327E-01 0.521E-01
RMM: 3 -0.163376415499E+04 -0.88834E+00 -0.93732E-02 2538 0.168E-01 0.571E+00
RMM: 4 -0.163305641981E+04 0.70774E+00 -0.46751E-02 2492 0.126E-01 0.196E+00
RMM: 5 -0.163298130485E+04 0.75115E-01 -0.20867E-02 2526 0.853E-02 0.162E+00
RMM: 6 -0.163289334317E+04 0.87962E-01 -0.13905E-02 2542 0.622E-02 0.674E-01
RMM: 7 -0.163287675729E+04 0.16586E-01 -0.62510E-03 2484 0.468E-02 0.338E-01
RMM: 8 -0.163288116520E+04 -0.44079E-02 -0.30819E-03 2498 0.319E-02 0.420E-01
RMM: 9 -0.163287701063E+04 0.41546E-02 -0.19341E-03 2504 0.236E-02 0.300E-01
RMM: 10 -0.163287466301E+04 0.23476E-02 -0.11947E-03 2499 0.211E-02 0.200E-01
RMM: 11 -0.163287461633E+04 0.46689E-04 -0.82576E-04 2521 0.178E-02 0.152E-01
RMM: 12 -0.163287429871E+04 0.31761E-03 -0.41531E-04 2475 0.129E-02 0.902E-02
RMM: 13 -0.163287407513E+04 0.22359E-03 -0.12948E-04 2306 0.752E-03 0.407E-02
RMM: 14 -0.163287403736E+04 0.37769E-04 -0.43120E-05 1737 0.380E-03 0.223E-02
RMM: 15 -0.163287403165E+04 0.57072E-05 -0.13787E-05 1391 0.230E-03
3699 T= 1425. E= -.14736718E+04 F= -.16328740E+04 E0= -.16328697E+04 EK= 0.52862E+02 SP= 0.11E+03 SK= 0.41E-01
Information: wavefunction orthogonal band 1204 0.8971
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163274343220E+04 0.13061E+00 -0.15264E+00 2421 0.888E-01 0.667E-01
RMM: 2 -0.163280469168E+04 -0.61259E-01 -0.39134E-01 2918 0.334E-01 0.886E-01
RMM: 3 -0.163315945794E+04 -0.35477E+00 -0.67738E-02 2584 0.145E-01 0.339E+00
RMM: 4 -0.163341613091E+04 -0.25667E+00 -0.51344E-02 2513 0.122E-01 0.411E+00
RMM: 5 -0.163280157598E+04 0.61455E+00 -0.26579E-02 2497 0.973E-02 0.837E-01
RMM: 6 -0.163279983582E+04 0.17402E-02 -0.11633E-02 2506 0.662E-02 0.621E-01
RMM: 7 -0.163278795046E+04 0.11885E-01 -0.48482E-03 2484 0.394E-02 0.426E-01
RMM: 8 -0.163278478429E+04 0.31662E-02 -0.20322E-03 2437 0.291E-02 0.202E-01
RMM: 9 -0.163278579215E+04 -0.10079E-02 -0.14583E-03 2508 0.231E-02 0.216E-01
RMM: 10 -0.163278905587E+04 -0.32637E-02 -0.16766E-03 2646 0.203E-02 0.285E-01
RMM: 11 -0.163278554516E+04 0.35107E-02 -0.10916E-03 2600 0.168E-02 0.186E-01
RMM: 12 -0.163278437936E+04 0.11658E-02 -0.45486E-04 2454 0.126E-02 0.669E-02
RMM: 13 -0.163278421642E+04 0.16295E-03 -0.10394E-04 2266 0.673E-03 0.338E-02
RMM: 14 -0.163278420578E+04 0.10638E-04 -0.37622E-05 1683 0.352E-03 0.235E-02
RMM: 15 -0.163278419718E+04 0.85983E-05 -0.12969E-05 1392 0.223E-03
3700 T= 1433. E= -.14736438E+04 F= -.16327842E+04 E0= -.16327807E+04 EK= 0.53154E+02 SP= 0.11E+03 SK= 0.59E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163299586252E+04 -0.21166E+00 -0.14927E+00 2422 0.868E-01 0.630E-01
RMM: 2 -0.163304882824E+04 -0.52966E-01 -0.41507E-01 2950 0.329E-01 0.658E-01
RMM: 3 -0.163346755760E+04 -0.41873E+00 -0.73403E-02 2558 0.150E-01 0.299E+00
RMM: 4 -0.163310342089E+04 0.36414E+00 -0.31428E-02 2471 0.105E-01 0.103E+00
RMM: 5 -0.163316865613E+04 -0.65235E-01 -0.15684E-02 2642 0.666E-02 0.235E+00
RMM: 6 -0.163304283915E+04 0.12582E+00 -0.77401E-03 2476 0.506E-02 0.459E-01
RMM: 7 -0.163304032244E+04 0.25167E-02 -0.38102E-03 2464 0.406E-02 0.294E-01
RMM: 8 -0.163304145794E+04 -0.11355E-02 -0.19805E-03 2485 0.272E-02 0.274E-01
RMM: 9 -0.163304603954E+04 -0.45816E-02 -0.25024E-03 2661 0.241E-02 0.433E-01
RMM: 10 -0.163303992547E+04 0.61141E-02 -0.16761E-03 2600 0.224E-02 0.200E-01
RMM: 11 -0.163303950830E+04 0.41718E-03 -0.88814E-04 2516 0.178E-02 0.108E-01
RMM: 12 -0.163303930645E+04 0.20185E-03 -0.25922E-04 2378 0.103E-02 0.799E-02
RMM: 13 -0.163303909089E+04 0.21556E-03 -0.79435E-05 2207 0.567E-03 0.382E-02
RMM: 14 -0.163303906693E+04 0.23960E-04 -0.24417E-05 1599 0.314E-03 0.194E-02
RMM: 15 -0.163303906817E+04 -0.12413E-05 -0.10401E-05 1379 0.199E-03
3701 T= 1451. E= -.14736275E+04 F= -.16330391E+04 E0= -.16330397E+04 EK= 0.53841E+02 SP= 0.11E+03 SK= 0.75E-01
Information: wavefunction orthogonal band 1207 0.8802
Information: wavefunction orthogonal band 1208 0.8797
Information: wavefunction orthogonal band 1210 0.8526
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163377956618E+04 -0.74050E+00 -0.13248E+00 2424 0.814E-01 0.603E-01
RMM: 2 -0.163383382681E+04 -0.54261E-01 -0.38337E-01 2954 0.311E-01 0.830E-01
RMM: 3 -0.163413297956E+04 -0.29915E+00 -0.58811E-02 2582 0.137E-01 0.311E+00
RMM: 4 -0.163419596224E+04 -0.62983E-01 -0.43435E-02 2509 0.115E-01 0.363E+00
RMM: 5 -0.163388803965E+04 0.30792E+00 -0.25024E-02 2511 0.916E-02 0.111E+00
RMM: 6 -0.163383011843E+04 0.57921E-01 -0.10622E-02 2500 0.625E-02 0.535E-01
RMM: 7 -0.163382057783E+04 0.95406E-02 -0.40535E-03 2458 0.401E-02 0.326E-01
RMM: 8 -0.163381976949E+04 0.80834E-03 -0.16724E-03 2448 0.263E-02 0.209E-01
RMM: 9 -0.163382020905E+04 -0.43956E-03 -0.11865E-03 2482 0.213E-02 0.185E-01
RMM: 10 -0.163382273645E+04 -0.25274E-02 -0.12794E-03 2614 0.190E-02 0.284E-01
RMM: 11 -0.163382045243E+04 0.22840E-02 -0.99546E-04 2619 0.162E-02 0.138E-01
RMM: 12 -0.163381951444E+04 0.93799E-03 -0.38741E-04 2452 0.108E-02 0.798E-02
RMM: 13 -0.163381921507E+04 0.29937E-03 -0.97878E-05 2253 0.629E-03 0.285E-02
RMM: 14 -0.163381919949E+04 0.15577E-04 -0.26273E-05 1605 0.320E-03 0.173E-02
RMM: 15 -0.163381919930E+04 0.19549E-06 -0.96075E-06 1379 0.192E-03
3702 T= 1484. E= -.14736536E+04 F= -.16338192E+04 E0= -.16338234E+04 EK= 0.55062E+02 SP= 0.11E+03 SK= 0.85E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163479858712E+04 -0.97939E+00 -0.13053E+00 2424 0.808E-01 0.574E-01
RMM: 2 -0.163484529316E+04 -0.46706E-01 -0.37868E-01 2947 0.308E-01 0.705E-01
RMM: 3 -0.163527540217E+04 -0.43011E+00 -0.62723E-02 2604 0.139E-01 0.408E+00
RMM: 4 -0.163496808940E+04 0.30731E+00 -0.29153E-02 2509 0.993E-02 0.156E+00
RMM: 5 -0.163486981422E+04 0.98275E-01 -0.12302E-02 2516 0.665E-02 0.866E-01
RMM: 6 -0.163485054517E+04 0.19269E-01 -0.88370E-03 2550 0.499E-02 0.537E-01
RMM: 7 -0.163484116433E+04 0.93808E-02 -0.39124E-03 2479 0.367E-02 0.353E-01
RMM: 8 -0.163483912712E+04 0.20372E-02 -0.14469E-03 2432 0.245E-02 0.232E-01
RMM: 9 -0.163484337164E+04 -0.42445E-02 -0.16363E-03 2601 0.210E-02 0.369E-01
RMM: 10 -0.163483884381E+04 0.45278E-02 -0.15152E-03 2617 0.206E-02 0.191E-01
RMM: 11 -0.163483812784E+04 0.71597E-03 -0.57710E-04 2466 0.159E-02 0.837E-02
RMM: 12 -0.163483804854E+04 0.79297E-04 -0.17347E-04 2305 0.892E-03 0.555E-02
RMM: 13 -0.163483801172E+04 0.36822E-04 -0.53560E-05 1929 0.476E-03 0.271E-02
RMM: 14 -0.163483800376E+04 0.79585E-05 -0.18849E-05 1481 0.264E-03
3703 T= 1524. E= -.14737009E+04 F= -.16348380E+04 E0= -.16348448E+04 EK= 0.56527E+02 SP= 0.10E+03 SK= 0.84E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163552422448E+04 -0.68621E+00 -0.13793E+00 2423 0.841E-01 0.620E-01
RMM: 2 -0.163569933141E+04 -0.17511E+00 -0.39435E-01 2917 0.318E-01 0.235E+00
RMM: 3 -0.163562514354E+04 0.74188E-01 -0.56893E-02 2590 0.136E-01 0.154E+00
RMM: 4 -0.163560449590E+04 0.20648E-01 -0.24278E-02 2653 0.868E-02 0.797E-01
RMM: 5 -0.163563107025E+04 -0.26574E-01 -0.10611E-02 2540 0.536E-02 0.117E+00
RMM: 6 -0.163557567676E+04 0.55393E-01 -0.71097E-03 2519 0.450E-02 0.608E-01
RMM: 7 -0.163556601147E+04 0.96653E-02 -0.35841E-03 2493 0.359E-02 0.337E-01
RMM: 8 -0.163556529601E+04 0.71546E-03 -0.17627E-03 2460 0.261E-02 0.234E-01
RMM: 9 -0.163557173781E+04 -0.64418E-02 -0.21412E-03 2639 0.236E-02 0.341E-01
RMM: 10 -0.163556490044E+04 0.68374E-02 -0.13416E-03 2589 0.188E-02 0.200E-01
RMM: 11 -0.163556457551E+04 0.32493E-03 -0.66168E-04 2503 0.158E-02 0.128E-01
RMM: 12 -0.163556416010E+04 0.41540E-03 -0.22595E-04 2331 0.982E-03 0.455E-02
RMM: 13 -0.163556410388E+04 0.56221E-04 -0.52176E-05 1921 0.475E-03 0.225E-02
RMM: 14 -0.163556410096E+04 0.29261E-05 -0.20390E-05 1513 0.264E-03
3704 T= 1556. E= -.14737281E+04 F= -.16355641E+04 E0= -.16355762E+04 EK= 0.57708E+02 SP= 0.10E+03 SK= 0.72E-01
Information: wavefunction orthogonal band 1209 0.8615
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163559634864E+04 -0.32245E-01 -0.14345E+00 2421 0.855E-01 0.654E-01
RMM: 2 -0.163571700639E+04 -0.12066E+00 -0.41023E-01 2926 0.326E-01 0.183E+00
RMM: 3 -0.163577683663E+04 -0.59830E-01 -0.60400E-02 2568 0.140E-01 0.223E+00
RMM: 4 -0.163599349752E+04 -0.21666E+00 -0.50837E-02 2506 0.119E-01 0.303E+00
RMM: 5 -0.163569962472E+04 0.29387E+00 -0.24088E-02 2513 0.885E-02 0.998E-01
RMM: 6 -0.163564877114E+04 0.50854E-01 -0.94862E-03 2502 0.565E-02 0.531E-01
RMM: 7 -0.163564089159E+04 0.78795E-02 -0.55085E-03 2514 0.419E-02 0.371E-01
RMM: 8 -0.163564273236E+04 -0.18408E-02 -0.25532E-03 2481 0.298E-02 0.331E-01
RMM: 9 -0.163564310207E+04 -0.36971E-03 -0.21369E-03 2559 0.241E-02 0.305E-01
RMM: 10 -0.163563896106E+04 0.41410E-02 -0.15419E-03 2558 0.221E-02 0.215E-01
RMM: 11 -0.163563834593E+04 0.61513E-03 -0.68816E-04 2476 0.169E-02 0.132E-01
RMM: 12 -0.163563799513E+04 0.35080E-03 -0.25484E-04 2327 0.108E-02 0.626E-02
RMM: 13 -0.163563795936E+04 0.35770E-04 -0.77950E-05 2191 0.588E-03 0.337E-02
RMM: 14 -0.163563794863E+04 0.10729E-04 -0.28439E-05 1607 0.305E-03 0.216E-02
RMM: 15 -0.163563794143E+04 0.72004E-05 -0.11063E-05 1375 0.202E-03
3705 T= 1569. E= -.14737355E+04 F= -.16356379E+04 E0= -.16356577E+04 EK= 0.58210E+02 SP= 0.10E+03 SK= 0.55E-01
Information: wavefunction orthogonal band 1205 0.8902
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163492122495E+04 0.71672E+00 -0.14249E+00 2425 0.839E-01 0.637E-01
RMM: 2 -0.163496282501E+04 -0.41600E-01 -0.41126E-01 2946 0.323E-01 0.417E-01
RMM: 3 -0.163552611224E+04 -0.56329E+00 -0.84515E-02 2563 0.158E-01 0.425E+00
RMM: 4 -0.163514391321E+04 0.38220E+00 -0.43091E-02 2480 0.119E-01 0.177E+00
RMM: 5 -0.163509477739E+04 0.49136E-01 -0.21134E-02 2578 0.811E-02 0.194E+00
RMM: 6 -0.163497059814E+04 0.12418E+00 -0.11787E-02 2498 0.604E-02 0.536E-01
RMM: 7 -0.163496759926E+04 0.29989E-02 -0.65141E-03 2548 0.451E-02 0.342E-01
RMM: 8 -0.163496541807E+04 0.21812E-02 -0.19647E-03 2453 0.271E-02 0.234E-01
RMM: 9 -0.163496948774E+04 -0.40697E-02 -0.19090E-03 2578 0.217E-02 0.389E-01
RMM: 10 -0.163496459385E+04 0.48939E-02 -0.13025E-03 2548 0.206E-02 0.200E-01
RMM: 11 -0.163496427387E+04 0.31998E-03 -0.82330E-04 2532 0.174E-02 0.140E-01
RMM: 12 -0.163496382165E+04 0.45222E-03 -0.30552E-04 2362 0.116E-02 0.548E-02
RMM: 13 -0.163496376331E+04 0.58343E-04 -0.75382E-05 2194 0.591E-03 0.251E-02
RMM: 14 -0.163496375797E+04 0.53329E-05 -0.24138E-05 1574 0.289E-03
3706 T= 1562. E= -.14737144E+04 F= -.16349638E+04 E0= -.16349895E+04 EK= 0.57929E+02 SP= 0.10E+03 SK= 0.39E-01
Information: wavefunction orthogonal band 1210 0.8991
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163371057087E+04 0.12532E+01 -0.14185E+00 2423 0.840E-01 0.621E-01
RMM: 2 -0.163391021102E+04 -0.19964E+00 -0.40957E-01 2930 0.325E-01 0.239E+00
RMM: 3 -0.163380261555E+04 0.10760E+00 -0.59998E-02 2583 0.140E-01 0.150E+00
RMM: 4 -0.163412077959E+04 -0.31816E+00 -0.44046E-02 2611 0.106E-01 0.234E+00
RMM: 5 -0.163380460883E+04 0.31617E+00 -0.22535E-02 2501 0.805E-02 0.138E+00
RMM: 6 -0.163375521240E+04 0.49396E-01 -0.11730E-02 2520 0.617E-02 0.386E-01
RMM: 7 -0.163375467831E+04 0.53409E-03 -0.42447E-03 2481 0.397E-02 0.347E-01
RMM: 8 -0.163375597782E+04 -0.12995E-02 -0.27650E-03 2518 0.303E-02 0.281E-01
RMM: 9 -0.163375894915E+04 -0.29713E-02 -0.28177E-03 2636 0.267E-02 0.317E-01
RMM: 10 -0.163375392152E+04 0.50276E-02 -0.15778E-03 2573 0.203E-02 0.158E-01
RMM: 11 -0.163375306494E+04 0.85658E-03 -0.52880E-04 2448 0.139E-02 0.106E-01
RMM: 12 -0.163375268125E+04 0.38369E-03 -0.17908E-04 2321 0.841E-03 0.509E-02
RMM: 13 -0.163375260648E+04 0.74763E-04 -0.55507E-05 1984 0.464E-03 0.222E-02
RMM: 14 -0.163375259757E+04 0.89124E-05 -0.19854E-05 1492 0.274E-03
3707 T= 1538. E= -.14736853E+04 F= -.16337526E+04 E0= -.16337781E+04 EK= 0.57056E+02 SP= 0.10E+03 SK= 0.29E-01
Information: wavefunction orthogonal band 1199 0.8961
Information: wavefunction orthogonal band 1200 0.8903
Information: wavefunction orthogonal band 1207 0.8965
Information: wavefunction orthogonal band 1208 0.8979
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163236755021E+04 0.13851E+01 -0.13487E+00 2421 0.838E-01 0.580E-01
RMM: 2 -0.163244491959E+04 -0.77369E-01 -0.36534E-01 2933 0.313E-01 0.128E+00
RMM: 3 -0.163252828158E+04 -0.83362E-01 -0.52519E-02 2621 0.130E-01 0.217E+00
RMM: 4 -0.163260958352E+04 -0.81302E-01 -0.34858E-02 2583 0.969E-02 0.174E+00
RMM: 5 -0.163247866184E+04 0.13092E+00 -0.17012E-02 2498 0.714E-02 0.164E+00
RMM: 6 -0.163240650527E+04 0.72157E-01 -0.10794E-02 2512 0.593E-02 0.389E-01
RMM: 7 -0.163240632158E+04 0.18370E-03 -0.40954E-03 2497 0.389E-02 0.346E-01
RMM: 8 -0.163240744634E+04 -0.11248E-02 -0.20645E-03 2462 0.280E-02 0.262E-01
RMM: 9 -0.163241066290E+04 -0.32166E-02 -0.23354E-03 2621 0.249E-02 0.297E-01
RMM: 10 -0.163240631337E+04 0.43495E-02 -0.17708E-03 2608 0.213E-02 0.179E-01
RMM: 11 -0.163240484310E+04 0.14703E-02 -0.61781E-04 2461 0.155E-02 0.842E-02
RMM: 12 -0.163240464526E+04 0.19784E-03 -0.17898E-04 2325 0.849E-03 0.551E-02
RMM: 13 -0.163240455708E+04 0.88186E-04 -0.53312E-05 1950 0.475E-03 0.274E-02
RMM: 14 -0.163240454461E+04 0.12461E-04 -0.19417E-05 1503 0.272E-03 0.151E-02
RMM: 15 -0.163240454346E+04 0.11529E-05 -0.75538E-06 1371 0.172E-03
3708 T= 1510. E= -.14736538E+04 F= -.16324045E+04 E0= -.16324239E+04 EK= 0.56009E+02 SP= 0.10E+03 SK= 0.25E-01
Information: wavefunction orthogonal band 1209 0.8709
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163128723824E+04 0.11173E+01 -0.12027E+00 2420 0.799E-01 0.586E-01
RMM: 2 -0.163141042623E+04 -0.12319E+00 -0.32158E-01 2925 0.298E-01 0.179E+00
RMM: 3 -0.163138142556E+04 0.29001E-01 -0.48145E-02 2622 0.125E-01 0.164E+00
RMM: 4 -0.163141414860E+04 -0.32723E-01 -0.32046E-02 2577 0.943E-02 0.112E+00
RMM: 5 -0.163139326081E+04 0.20888E-01 -0.14234E-02 2484 0.669E-02 0.124E+00
RMM: 6 -0.163132574338E+04 0.67517E-01 -0.63693E-03 2506 0.438E-02 0.474E-01
RMM: 7 -0.163132105660E+04 0.46868E-02 -0.40115E-03 2532 0.365E-02 0.301E-01
RMM: 8 -0.163132377531E+04 -0.27187E-02 -0.22889E-03 2502 0.285E-02 0.370E-01
RMM: 9 -0.163132303583E+04 0.73949E-03 -0.18553E-03 2553 0.238E-02 0.306E-01
RMM: 10 -0.163132078351E+04 0.22523E-02 -0.14719E-03 2585 0.208E-02 0.193E-01
RMM: 11 -0.163131955290E+04 0.12306E-02 -0.55285E-04 2455 0.147E-02 0.839E-02
RMM: 12 -0.163131938696E+04 0.16594E-03 -0.15891E-04 2299 0.829E-03 0.456E-02
RMM: 13 -0.163131934242E+04 0.44543E-04 -0.49024E-05 1841 0.438E-03 0.219E-02
RMM: 14 -0.163131933529E+04 0.71322E-05 -0.16220E-05 1440 0.248E-03
3709 T= 1488. E= -.14736362E+04 F= -.16313193E+04 E0= -.16313303E+04 EK= 0.55197E+02 SP= 0.10E+03 SK= 0.25E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163064004745E+04 0.67929E+00 -0.11827E+00 2422 0.786E-01 0.546E-01
RMM: 2 -0.163074942334E+04 -0.10938E+00 -0.32391E-01 2922 0.296E-01 0.169E+00
RMM: 3 -0.163072850848E+04 0.20915E-01 -0.46643E-02 2626 0.122E-01 0.155E+00
RMM: 4 -0.163074438681E+04 -0.15878E-01 -0.22181E-02 2586 0.822E-02 0.973E-01
RMM: 5 -0.163072793368E+04 0.16453E-01 -0.92508E-03 2509 0.527E-02 0.115E+00
RMM: 6 -0.163067532019E+04 0.52613E-01 -0.56693E-03 2497 0.412E-02 0.356E-01
RMM: 7 -0.163067431345E+04 0.10067E-02 -0.29905E-03 2501 0.335E-02 0.312E-01
RMM: 8 -0.163067423149E+04 0.81963E-04 -0.17113E-03 2485 0.256E-02 0.237E-01
RMM: 9 -0.163067939574E+04 -0.51643E-02 -0.20739E-03 2658 0.226E-02 0.375E-01
RMM: 10 -0.163067303467E+04 0.63611E-02 -0.12351E-03 2580 0.194E-02 0.120E-01
RMM: 11 -0.163067277106E+04 0.26361E-03 -0.38320E-04 2428 0.127E-02 0.619E-02
RMM: 12 -0.163067271351E+04 0.57551E-04 -0.10380E-04 2271 0.656E-03 0.340E-02
RMM: 13 -0.163067268682E+04 0.26689E-04 -0.50017E-05 1827 0.355E-03 0.215E-02
RMM: 14 -0.163067267503E+04 0.11786E-04 -0.12724E-05 1411 0.219E-03 0.129E-02
RMM: 15 -0.163067267364E+04 0.13962E-05 -0.66089E-06 1369 0.156E-03
3710 T= 1478. E= -.14736294E+04 F= -.16306727E+04 E0= -.16306759E+04 EK= 0.54821E+02 SP= 0.10E+03 SK= 0.28E-01
Information: wavefunction orthogonal band 1202 0.8925
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163043906978E+04 0.23361E+00 -0.13117E+00 2422 0.826E-01 0.604E-01
RMM: 2 -0.163048948496E+04 -0.50415E-01 -0.35156E-01 2930 0.309E-01 0.581E-01
RMM: 3 -0.163085795971E+04 -0.36847E+00 -0.66541E-02 2580 0.139E-01 0.269E+00
RMM: 4 -0.163057740386E+04 0.28056E+00 -0.41808E-02 2477 0.116E-01 0.179E+00
RMM: 5 -0.163065455424E+04 -0.77150E-01 -0.18873E-02 2495 0.802E-02 0.262E+00
RMM: 6 -0.163047689684E+04 0.17766E+00 -0.81122E-03 2479 0.542E-02 0.410E-01
RMM: 7 -0.163047779087E+04 -0.89403E-03 -0.49309E-03 2535 0.413E-02 0.347E-01
RMM: 8 -0.163047873786E+04 -0.94699E-03 -0.23417E-03 2483 0.281E-02 0.267E-01
RMM: 9 -0.163048019251E+04 -0.14546E-02 -0.22214E-03 2581 0.234E-02 0.288E-01
RMM: 10 -0.163047566396E+04 0.45285E-02 -0.14984E-03 2558 0.220E-02 0.163E-01
RMM: 11 -0.163047521160E+04 0.45236E-03 -0.63688E-04 2474 0.158E-02 0.121E-01
RMM: 12 -0.163047483368E+04 0.37792E-03 -0.21484E-04 2337 0.982E-03 0.537E-02
RMM: 13 -0.163047478838E+04 0.45299E-04 -0.62414E-05 2059 0.509E-03 0.280E-02
RMM: 14 -0.163047478458E+04 0.38048E-05 -0.21695E-05 1533 0.277E-03
3711 T= 1480. E= -.14736263E+04 F= -.16304748E+04 E0= -.16304714E+04 EK= 0.54909E+02 SP= 0.10E+03 SK= 0.32E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163064674351E+04 -0.17196E+00 -0.14155E+00 2425 0.857E-01 0.650E-01
RMM: 2 -0.163070678434E+04 -0.60041E-01 -0.38189E-01 2933 0.322E-01 0.720E-01
RMM: 3 -0.163112882049E+04 -0.42204E+00 -0.73703E-02 2570 0.147E-01 0.352E+00
RMM: 4 -0.163110208630E+04 0.26734E-01 -0.55585E-02 2506 0.129E-01 0.364E+00
RMM: 5 -0.163080137720E+04 0.30071E+00 -0.29031E-02 2510 0.970E-02 0.155E+00
RMM: 6 -0.163069709243E+04 0.10428E+00 -0.14479E-02 2496 0.701E-02 0.566E-01
RMM: 7 -0.163068778023E+04 0.93122E-02 -0.58207E-03 2497 0.452E-02 0.306E-01
RMM: 8 -0.163069247133E+04 -0.46911E-02 -0.29104E-03 2533 0.297E-02 0.396E-01
RMM: 9 -0.163068761216E+04 0.48592E-02 -0.17981E-03 2505 0.227E-02 0.231E-01
RMM: 10 -0.163068638044E+04 0.12317E-02 -0.10534E-03 2480 0.205E-02 0.152E-01
RMM: 11 -0.163068628059E+04 0.99843E-04 -0.51841E-04 2440 0.152E-02 0.108E-01
RMM: 12 -0.163068603332E+04 0.24727E-03 -0.19043E-04 2337 0.925E-03 0.484E-02
RMM: 13 -0.163068601387E+04 0.19450E-04 -0.69505E-05 2105 0.502E-03 0.271E-02
RMM: 14 -0.163068600444E+04 0.94264E-05 -0.31859E-05 1670 0.304E-03
3712 T= 1494. E= -.14736340E+04 F= -.16306860E+04 E0= -.16306765E+04 EK= 0.55415E+02 SP= 0.10E+03 SK= 0.35E-01
Information: wavefunction orthogonal band 1203 0.8975
Information: wavefunction orthogonal band 1206 0.8834
Information: wavefunction orthogonal band 1210 0.8752
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163118507274E+04 -0.49906E+00 -0.13148E+00 2420 0.836E-01 0.643E-01
RMM: 2 -0.163127952157E+04 -0.94449E-01 -0.34189E-01 2917 0.310E-01 0.145E+00
RMM: 3 -0.163136684438E+04 -0.87323E-01 -0.53911E-02 2594 0.131E-01 0.247E+00
RMM: 4 -0.163136733324E+04 -0.48886E-03 -0.42129E-02 2499 0.113E-01 0.211E+00
RMM: 5 -0.163136014777E+04 0.71855E-02 -0.22849E-02 2521 0.845E-02 0.151E+00
RMM: 6 -0.163122685679E+04 0.13329E+00 -0.83616E-03 2485 0.529E-02 0.450E-01
RMM: 7 -0.163122268132E+04 0.41755E-02 -0.46515E-03 2513 0.395E-02 0.302E-01
RMM: 8 -0.163122157696E+04 0.11044E-02 -0.18287E-03 2448 0.260E-02 0.224E-01
RMM: 9 -0.163122735988E+04 -0.57829E-02 -0.25059E-03 2644 0.247E-02 0.343E-01
RMM: 10 -0.163122163635E+04 0.57235E-02 -0.16736E-03 2604 0.206E-02 0.200E-01
RMM: 11 -0.163122038507E+04 0.12513E-02 -0.59927E-04 2472 0.157E-02 0.871E-02
RMM: 12 -0.163122027356E+04 0.11151E-03 -0.19280E-04 2334 0.905E-03 0.585E-02
RMM: 13 -0.163122018105E+04 0.92504E-04 -0.69144E-05 2121 0.498E-03 0.260E-02
RMM: 14 -0.163122016687E+04 0.14183E-04 -0.21601E-05 1545 0.282E-03 0.134E-02
RMM: 15 -0.163122016557E+04 0.12971E-05 -0.83284E-06 1370 0.177E-03
3713 T= 1516. E= -.14736511E+04 F= -.16312202E+04 E0= -.16312050E+04 EK= 0.56245E+02 SP= 0.10E+03 SK= 0.34E-01
Information: wavefunction orthogonal band 1207 0.8941
Information: wavefunction orthogonal band 1208 0.8884
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163189417875E+04 -0.67401E+00 -0.12520E+00 2420 0.820E-01 0.634E-01
RMM: 2 -0.163195936136E+04 -0.65183E-01 -0.31412E-01 2916 0.302E-01 0.101E+00
RMM: 3 -0.163219642834E+04 -0.23707E+00 -0.57162E-02 2606 0.131E-01 0.307E+00
RMM: 4 -0.163242219292E+04 -0.22576E+00 -0.52728E-02 2548 0.115E-01 0.313E+00
RMM: 5 -0.163205575452E+04 0.36644E+00 -0.34673E-02 2532 0.998E-02 0.208E+00
RMM: 6 -0.163193100008E+04 0.12475E+00 -0.18237E-02 2516 0.784E-02 0.501E-01
RMM: 7 -0.163192910242E+04 0.18977E-02 -0.81135E-03 2551 0.485E-02 0.333E-01
RMM: 8 -0.163192681323E+04 0.22892E-02 -0.20321E-03 2433 0.289E-02 0.194E-01
RMM: 9 -0.163193256480E+04 -0.57516E-02 -0.20498E-03 2572 0.237E-02 0.320E-01
RMM: 10 -0.163192804379E+04 0.45210E-02 -0.18497E-03 2617 0.218E-02 0.230E-01
RMM: 11 -0.163192616358E+04 0.18802E-02 -0.71348E-04 2470 0.168E-02 0.103E-01
RMM: 12 -0.163192596741E+04 0.19617E-03 -0.24210E-04 2341 0.101E-02 0.565E-02
RMM: 13 -0.163192590317E+04 0.64240E-04 -0.63315E-05 2072 0.542E-03 0.209E-02
RMM: 14 -0.163192589713E+04 0.60374E-05 -0.23146E-05 1572 0.284E-03
3714 T= 1543. E= -.14736785E+04 F= -.16319259E+04 E0= -.16319073E+04 EK= 0.57225E+02 SP= 0.10E+03 SK= 0.28E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163249050966E+04 -0.56461E+00 -0.12402E+00 2420 0.821E-01 0.601E-01
RMM: 2 -0.163254293461E+04 -0.52425E-01 -0.30260E-01 2907 0.301E-01 0.704E-01
RMM: 3 -0.163281648925E+04 -0.27355E+00 -0.60156E-02 2576 0.134E-01 0.245E+00
RMM: 4 -0.163267859194E+04 0.13790E+00 -0.32982E-02 2465 0.106E-01 0.255E+00
RMM: 5 -0.163262220311E+04 0.56389E-01 -0.16739E-02 2530 0.731E-02 0.181E+00
RMM: 6 -0.163252617167E+04 0.96031E-01 -0.10005E-02 2499 0.585E-02 0.453E-01
RMM: 7 -0.163252359912E+04 0.25725E-02 -0.42159E-03 2487 0.391E-02 0.345E-01
RMM: 8 -0.163252898691E+04 -0.53878E-02 -0.29019E-03 2548 0.288E-02 0.356E-01
RMM: 9 -0.163252377226E+04 0.52147E-02 -0.22393E-03 2569 0.238E-02 0.261E-01
RMM: 10 -0.163252161755E+04 0.21547E-02 -0.12184E-03 2512 0.212E-02 0.167E-01
RMM: 11 -0.163252141529E+04 0.20227E-03 -0.64425E-04 2474 0.160E-02 0.104E-01
RMM: 12 -0.163252114061E+04 0.27467E-03 -0.26313E-04 2408 0.100E-02 0.678E-02
RMM: 13 -0.163252097100E+04 0.16961E-03 -0.68654E-05 2187 0.571E-03 0.221E-02
RMM: 14 -0.163252096801E+04 0.29907E-05 -0.24001E-05 1557 0.294E-03
3715 T= 1565. E= -.14736972E+04 F= -.16325210E+04 E0= -.16325032E+04 EK= 0.58068E+02 SP= 0.10E+03 SK= 0.19E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163270478970E+04 -0.18382E+00 -0.12987E+00 2421 0.835E-01 0.617E-01
RMM: 2 -0.163288648142E+04 -0.18169E+00 -0.33010E-01 2894 0.310E-01 0.226E+00
RMM: 3 -0.163279270021E+04 0.93781E-01 -0.51973E-02 2600 0.130E-01 0.161E+00
RMM: 4 -0.163287798487E+04 -0.85285E-01 -0.41576E-02 2574 0.104E-01 0.140E+00
RMM: 5 -0.163279250832E+04 0.85477E-01 -0.18166E-02 2479 0.767E-02 0.107E+00
RMM: 6 -0.163274452480E+04 0.47984E-01 -0.62001E-03 2529 0.426E-02 0.446E-01
RMM: 7 -0.163274150994E+04 0.30149E-02 -0.49394E-03 2594 0.356E-02 0.372E-01
RMM: 8 -0.163274674349E+04 -0.52336E-02 -0.36936E-03 2599 0.316E-02 0.492E-01
RMM: 9 -0.163273997720E+04 0.67663E-02 -0.23636E-03 2566 0.261E-02 0.287E-01
RMM: 10 -0.163273792293E+04 0.20543E-02 -0.12142E-03 2502 0.218E-02 0.135E-01
RMM: 11 -0.163273768625E+04 0.23668E-03 -0.45684E-04 2429 0.144E-02 0.789E-02
RMM: 12 -0.163273760827E+04 0.77976E-04 -0.15009E-04 2309 0.802E-03 0.472E-02
RMM: 13 -0.163273757255E+04 0.35718E-04 -0.54433E-05 1971 0.455E-03 0.262E-02
RMM: 14 -0.163273755725E+04 0.15306E-04 -0.26160E-05 1581 0.284E-03 0.180E-02
RMM: 15 -0.163273755281E+04 0.44381E-05 -0.95255E-06 1374 0.186E-03
3716 T= 1576. E= -.14737083E+04 F= -.16327376E+04 E0= -.16327229E+04 EK= 0.58481E+02 SP= 0.10E+03 SK= 0.97E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163239991062E+04 0.33765E+00 -0.13841E+00 2421 0.849E-01 0.613E-01
RMM: 2 -0.163273779079E+04 -0.33788E+00 -0.37894E-01 2899 0.324E-01 0.319E+00
RMM: 3 -0.163247626169E+04 0.26153E+00 -0.61593E-02 2561 0.143E-01 0.136E+00
RMM: 4 -0.163306737393E+04 -0.59111E+00 -0.59975E-02 2570 0.119E-01 0.360E+00
RMM: 5 -0.163249922219E+04 0.56815E+00 -0.37460E-02 2536 0.103E-01 0.976E-01
RMM: 6 -0.163244240905E+04 0.56813E-01 -0.10832E-02 2482 0.639E-02 0.416E-01
RMM: 7 -0.163244254946E+04 -0.14041E-03 -0.63735E-03 2576 0.411E-02 0.441E-01
RMM: 8 -0.163244705244E+04 -0.45030E-02 -0.40524E-03 2530 0.340E-02 0.454E-01
RMM: 9 -0.163244098353E+04 0.60689E-02 -0.28226E-03 2554 0.279E-02 0.304E-01
RMM: 10 -0.163243796276E+04 0.30208E-02 -0.13977E-03 2497 0.225E-02 0.156E-01
RMM: 11 -0.163243777874E+04 0.18402E-03 -0.58302E-04 2434 0.157E-02 0.978E-02
RMM: 12 -0.163243757514E+04 0.20361E-03 -0.23503E-04 2391 0.985E-03 0.640E-02
RMM: 13 -0.163243744019E+04 0.13494E-03 -0.76204E-05 2223 0.577E-03 0.261E-02
RMM: 14 -0.163243743035E+04 0.98390E-05 -0.29919E-05 1631 0.317E-03
3717 T= 1572. E= -.14737004E+04 F= -.16324374E+04 E0= -.16324246E+04 EK= 0.58323E+02 SP= 0.10E+03 SK= 0.33E-02
Information: wavefunction orthogonal band 1210 0.8887
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163166191250E+04 0.77553E+00 -0.14206E+00 2420 0.853E-01 0.637E-01
RMM: 2 -0.163220760704E+04 -0.54569E+00 -0.40613E-01 2897 0.333E-01 0.441E+00
RMM: 3 -0.163173022571E+04 0.47738E+00 -0.72901E-02 2534 0.156E-01 0.114E+00
RMM: 4 -0.163248230027E+04 -0.75207E+00 -0.70561E-02 2564 0.128E-01 0.379E+00
RMM: 5 -0.163172630038E+04 0.75600E+00 -0.39424E-02 2518 0.109E-01 0.996E-01
RMM: 6 -0.163171356966E+04 0.12731E-01 -0.13264E-02 2509 0.671E-02 0.627E-01
RMM: 7 -0.163170310263E+04 0.10467E-01 -0.47931E-03 2460 0.415E-02 0.349E-01
RMM: 8 -0.163170834455E+04 -0.52419E-02 -0.31354E-03 2529 0.312E-02 0.331E-01
RMM: 9 -0.163170535751E+04 0.29870E-02 -0.24731E-03 2569 0.248E-02 0.283E-01
RMM: 10 -0.163170219620E+04 0.31613E-02 -0.14078E-03 2511 0.219E-02 0.159E-01
RMM: 11 -0.163170205490E+04 0.14129E-03 -0.66758E-04 2474 0.155E-02 0.124E-01
RMM: 12 -0.163170148651E+04 0.56840E-03 -0.25676E-04 2367 0.103E-02 0.517E-02
RMM: 13 -0.163170142886E+04 0.57642E-04 -0.77561E-05 2188 0.555E-03 0.307E-02
RMM: 14 -0.163170141290E+04 0.15964E-04 -0.35141E-05 1672 0.324E-03 0.238E-02
RMM: 15 -0.163170139958E+04 0.13316E-04 -0.12079E-05 1378 0.213E-03 0.118E-02
RMM: 16 -0.163170139815E+04 0.14301E-05 -0.59515E-06 1368 0.148E-03
3718 T= 1555. E= -.14736768E+04 F= -.16317014E+04 E0= -.16316871E+04 EK= 0.57675E+02 SP= 0.10E+03 SK= 0.49E-03
Information: wavefunction orthogonal band 1207 0.8987
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163074761442E+04 0.95379E+00 -0.14405E+00 2422 0.846E-01 0.590E-01
RMM: 2 -0.163079526836E+04 -0.47654E-01 -0.41125E-01 2946 0.326E-01 0.549E-01
RMM: 3 -0.163137689734E+04 -0.58163E+00 -0.73805E-02 2553 0.150E-01 0.432E+00
RMM: 4 -0.163112058684E+04 0.25631E+00 -0.41680E-02 2489 0.118E-01 0.324E+00
RMM: 5 -0.163083813855E+04 0.28245E+00 -0.22000E-02 2501 0.879E-02 0.976E-01
RMM: 6 -0.163080308940E+04 0.35049E-01 -0.11275E-02 2524 0.604E-02 0.512E-01
RMM: 7 -0.163079361823E+04 0.94712E-02 -0.46949E-03 2473 0.395E-02 0.369E-01
RMM: 8 -0.163079122704E+04 0.23912E-02 -0.17588E-03 2430 0.272E-02 0.215E-01
RMM: 9 -0.163079327008E+04 -0.20430E-02 -0.15004E-03 2525 0.216E-02 0.270E-01
RMM: 10 -0.163079430810E+04 -0.10380E-02 -0.16995E-03 2663 0.195E-02 0.320E-01
RMM: 11 -0.163079078092E+04 0.35272E-02 -0.10436E-03 2581 0.182E-02 0.133E-01
RMM: 12 -0.163079038170E+04 0.39922E-03 -0.32333E-04 2389 0.117E-02 0.695E-02
RMM: 13 -0.163079032139E+04 0.60313E-04 -0.97476E-05 2256 0.655E-03 0.303E-02
RMM: 14 -0.163079030571E+04 0.15676E-04 -0.29795E-05 1638 0.322E-03 0.186E-02
RMM: 15 -0.163079030109E+04 0.46217E-05 -0.10802E-05 1381 0.197E-03
3719 T= 1531. E= -.14736512E+04 F= -.16307903E+04 E0= -.16307715E+04 EK= 0.56802E+02 SP= 0.10E+03 SK= 0.22E-05
Information: wavefunction orthogonal band 1201 0.8648
Information: wavefunction orthogonal band 1209 0.8917
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162995663007E+04 0.83368E+00 -0.12934E+00 2421 0.807E-01 0.594E-01
RMM: 2 -0.163004850750E+04 -0.91877E-01 -0.37093E-01 2947 0.308E-01 0.131E+00
RMM: 3 -0.163012559869E+04 -0.77091E-01 -0.50823E-02 2614 0.127E-01 0.235E+00
RMM: 4 -0.163055723068E+04 -0.43163E+00 -0.49437E-02 2520 0.113E-01 0.331E+00
RMM: 5 -0.163006595272E+04 0.49128E+00 -0.30606E-02 2525 0.963E-02 0.117E+00
RMM: 6 -0.162999652134E+04 0.69431E-01 -0.98116E-03 2474 0.614E-02 0.302E-01
RMM: 7 -0.162999985715E+04 -0.33358E-02 -0.51901E-03 2529 0.401E-02 0.407E-01
RMM: 8 -0.163000250444E+04 -0.26473E-02 -0.34498E-03 2545 0.299E-02 0.441E-01
RMM: 9 -0.162999562699E+04 0.68775E-02 -0.17118E-03 2492 0.242E-02 0.188E-01
RMM: 10 -0.162999585615E+04 -0.22916E-03 -0.10354E-03 2495 0.198E-02 0.194E-01
RMM: 11 -0.162999505872E+04 0.79743E-03 -0.46981E-04 2418 0.141E-02 0.836E-02
RMM: 12 -0.162999494939E+04 0.10933E-03 -0.14882E-04 2299 0.827E-03 0.485E-02
RMM: 13 -0.162999491802E+04 0.31370E-04 -0.51236E-05 1802 0.423E-03 0.227E-02
RMM: 14 -0.162999491291E+04 0.51115E-05 -0.18821E-05 1498 0.258E-03
3720 T= 1510. E= -.14736281E+04 F= -.16299949E+04 E0= -.16299730E+04 EK= 0.56012E+02 SP= 0.10E+03 SK= 0.16E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162944397832E+04 0.55094E+00 -0.12491E+00 2424 0.794E-01 0.605E-01
RMM: 2 -0.162962626424E+04 -0.18229E+00 -0.35867E-01 2929 0.302E-01 0.200E+00
RMM: 3 -0.162954882575E+04 0.77438E-01 -0.51952E-02 2565 0.129E-01 0.180E+00
RMM: 4 -0.162997825193E+04 -0.42943E+00 -0.48669E-02 2532 0.112E-01 0.341E+00
RMM: 5 -0.162957021913E+04 0.40803E+00 -0.33156E-02 2543 0.974E-02 0.122E+00
RMM: 6 -0.162948425991E+04 0.85959E-01 -0.10650E-02 2470 0.646E-02 0.356E-01
RMM: 7 -0.162948641418E+04 -0.21543E-02 -0.54193E-03 2516 0.407E-02 0.391E-01
RMM: 8 -0.162949312118E+04 -0.67070E-02 -0.46552E-03 2578 0.329E-02 0.597E-01
RMM: 9 -0.162948102473E+04 0.12096E-01 -0.21875E-03 2505 0.272E-02 0.192E-01
RMM: 10 -0.162948125428E+04 -0.22954E-03 -0.12674E-03 2514 0.212E-02 0.198E-01
RMM: 11 -0.162948055112E+04 0.70315E-03 -0.58935E-04 2459 0.154E-02 0.934E-02
RMM: 12 -0.162948036523E+04 0.18590E-03 -0.17842E-04 2311 0.906E-03 0.451E-02
RMM: 13 -0.162948036470E+04 0.52291E-06 -0.62116E-05 2038 0.470E-03
3721 T= 1495. E= -.14736272E+04 F= -.16294804E+04 E0= -.16294605E+04 EK= 0.55473E+02 SP= 0.10E+03 SK= 0.20E-03
Information: wavefunction orthogonal band 1207 0.8830
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162911429220E+04 0.36607E+00 -0.12562E+00 2422 0.794E-01 0.591E-01
RMM: 2 -0.162927137253E+04 -0.15708E+00 -0.35861E-01 2927 0.304E-01 0.205E+00
RMM: 3 -0.162921677757E+04 0.54595E-01 -0.51663E-02 2601 0.128E-01 0.173E+00
RMM: 4 -0.162963780567E+04 -0.42103E+00 -0.48076E-02 2576 0.105E-01 0.283E+00
RMM: 5 -0.162920491984E+04 0.43289E+00 -0.32787E-02 2547 0.948E-02 0.130E+00
RMM: 6 -0.162915879432E+04 0.46126E-01 -0.11778E-02 2483 0.646E-02 0.521E-01
RMM: 7 -0.162915290507E+04 0.58892E-02 -0.45884E-03 2511 0.388E-02 0.326E-01
RMM: 8 -0.162915522678E+04 -0.23217E-02 -0.25938E-03 2504 0.287E-02 0.327E-01
RMM: 9 -0.162915661485E+04 -0.13881E-02 -0.21717E-03 2592 0.231E-02 0.306E-01
RMM: 10 -0.162915288119E+04 0.37337E-02 -0.17162E-03 2608 0.220E-02 0.216E-01
RMM: 11 -0.162915137989E+04 0.15013E-02 -0.88381E-04 2514 0.171E-02 0.115E-01
RMM: 12 -0.162915095126E+04 0.42863E-03 -0.25090E-04 2345 0.107E-02 0.500E-02
RMM: 13 -0.162915092776E+04 0.23500E-04 -0.60199E-05 2049 0.519E-03 0.301E-02
RMM: 14 -0.162915090929E+04 0.18477E-04 -0.23257E-05 1577 0.296E-03 0.182E-02
RMM: 15 -0.162915090594E+04 0.33493E-05 -0.92043E-06 1374 0.192E-03
3722 T= 1486. E= -.14736405E+04 F= -.16291509E+04 E0= -.16291374E+04 EK= 0.55109E+02 SP= 0.10E+03 SK= 0.80E-04
Information: wavefunction orthogonal band 1208 0.8888
Information: wavefunction orthogonal band 1210 0.8836
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162872947456E+04 0.42143E+00 -0.12782E+00 2422 0.801E-01 0.567E-01
RMM: 2 -0.162876735683E+04 -0.37882E-01 -0.35568E-01 2933 0.306E-01 0.434E-01
RMM: 3 -0.162958686008E+04 -0.81950E+00 -0.77133E-02 2600 0.147E-01 0.539E+00
RMM: 4 -0.162884755666E+04 0.73930E+00 -0.38749E-02 2467 0.117E-01 0.157E+00
RMM: 5 -0.162882726339E+04 0.20293E-01 -0.19538E-02 2499 0.848E-02 0.110E+00
RMM: 6 -0.162877908519E+04 0.48178E-01 -0.81440E-03 2570 0.469E-02 0.511E-01
RMM: 7 -0.162876870659E+04 0.10379E-01 -0.40207E-03 2480 0.379E-02 0.334E-01
RMM: 8 -0.162876798321E+04 0.72338E-03 -0.16215E-03 2460 0.249E-02 0.256E-01
RMM: 9 -0.162877122926E+04 -0.32460E-02 -0.17321E-03 2599 0.210E-02 0.349E-01
RMM: 10 -0.162876737648E+04 0.38528E-02 -0.15323E-03 2613 0.210E-02 0.224E-01
RMM: 11 -0.162876646826E+04 0.90821E-03 -0.79418E-04 2514 0.176E-02 0.140E-01
RMM: 12 -0.162876620466E+04 0.26360E-03 -0.29715E-04 2408 0.115E-02 0.583E-02
RMM: 13 -0.162876615563E+04 0.49033E-04 -0.79906E-05 2243 0.601E-03 0.307E-02
RMM: 14 -0.162876614644E+04 0.91898E-05 -0.28864E-05 1622 0.320E-03
3723 T= 1475. E= -.14736472E+04 F= -.16287661E+04 E0= -.16287593E+04 EK= 0.54709E+02 SP= 0.10E+03 SK= 0.42E-05
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162816610789E+04 0.60005E+00 -0.13099E+00 2420 0.820E-01 0.613E-01
RMM: 2 -0.162823165281E+04 -0.65545E-01 -0.35582E-01 2918 0.313E-01 0.123E+00
RMM: 3 -0.162843613630E+04 -0.20448E+00 -0.54858E-02 2577 0.133E-01 0.303E+00
RMM: 4 -0.162824962383E+04 0.18651E+00 -0.25217E-02 2489 0.957E-02 0.111E+00
RMM: 5 -0.162826803681E+04 -0.18413E-01 -0.12307E-02 2505 0.639E-02 0.119E+00
RMM: 6 -0.162821513607E+04 0.52901E-01 -0.64779E-03 2489 0.453E-02 0.466E-01
RMM: 7 -0.162820569062E+04 0.94455E-02 -0.35060E-03 2529 0.329E-02 0.347E-01
RMM: 8 -0.162820407760E+04 0.16130E-02 -0.17236E-03 2469 0.249E-02 0.250E-01
RMM: 9 -0.162820814193E+04 -0.40643E-02 -0.19035E-03 2625 0.225E-02 0.329E-01
RMM: 10 -0.162820364358E+04 0.44984E-02 -0.15271E-03 2625 0.198E-02 0.181E-01
RMM: 11 -0.162820283552E+04 0.80806E-03 -0.62311E-04 2483 0.156E-02 0.118E-01
RMM: 12 -0.162820259969E+04 0.23583E-03 -0.21688E-04 2317 0.983E-03 0.496E-02
RMM: 13 -0.162820256034E+04 0.39354E-04 -0.60402E-05 2069 0.510E-03 0.282E-02
RMM: 14 -0.162820255312E+04 0.72180E-05 -0.23090E-05 1542 0.278E-03
3724 T= 1460. E= -.14736355E+04 F= -.16282026E+04 E0= -.16282000E+04 EK= 0.54172E+02 SP= 0.10E+03 SK= 0.40E-03
Information: wavefunction orthogonal band 1203 0.8923
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162756875250E+04 0.63381E+00 -0.13997E+00 2422 0.859E-01 0.634E-01
RMM: 2 -0.162769788270E+04 -0.12913E+00 -0.35284E-01 2891 0.323E-01 0.190E+00
RMM: 3 -0.162770210342E+04 -0.42207E-02 -0.55890E-02 2614 0.134E-01 0.202E+00
RMM: 4 -0.162773346840E+04 -0.31365E-01 -0.29480E-02 2590 0.912E-02 0.127E+00
RMM: 5 -0.162766488889E+04 0.68580E-01 -0.13443E-02 2494 0.620E-02 0.124E+00
RMM: 6 -0.162760937543E+04 0.55513E-01 -0.85413E-03 2518 0.503E-02 0.484E-01
RMM: 7 -0.162760711266E+04 0.22628E-02 -0.41910E-03 2495 0.380E-02 0.307E-01
RMM: 8 -0.162760777859E+04 -0.66593E-03 -0.22239E-03 2481 0.283E-02 0.286E-01
RMM: 9 -0.162760999014E+04 -0.22116E-02 -0.19027E-03 2550 0.246E-02 0.289E-01
RMM: 10 -0.162760740001E+04 0.25901E-02 -0.16928E-03 2609 0.209E-02 0.211E-01
RMM: 11 -0.162760526428E+04 0.21357E-02 -0.69328E-04 2487 0.158E-02 0.110E-01
RMM: 12 -0.162760502842E+04 0.23587E-03 -0.20934E-04 2313 0.969E-03 0.432E-02
RMM: 13 -0.162760501527E+04 0.13150E-04 -0.61833E-05 2024 0.488E-03 0.331E-02
RMM: 14 -0.162760499990E+04 0.15364E-04 -0.22284E-05 1567 0.287E-03 0.193E-02
RMM: 15 -0.162760499760E+04 0.23009E-05 -0.95594E-06 1373 0.187E-03
3725 T= 1446. E= -.14736026E+04 F= -.16276050E+04 E0= -.16276053E+04 EK= 0.53657E+02 SP= 0.10E+03 SK= 0.21E-02
Information: wavefunction orthogonal band 1208 0.8602
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162739196185E+04 0.21304E+00 -0.14450E+00 2420 0.878E-01 0.644E-01
RMM: 2 -0.162743001533E+04 -0.38053E-01 -0.36784E-01 2926 0.323E-01 0.408E-01
RMM: 3 -0.162788616217E+04 -0.45615E+00 -0.85787E-02 2577 0.156E-01 0.280E+00
RMM: 4 -0.162760294185E+04 0.28322E+00 -0.35201E-02 2470 0.107E-01 0.295E+00
RMM: 5 -0.162758802777E+04 0.14914E-01 -0.25392E-02 2528 0.878E-02 0.190E+00
RMM: 6 -0.162743732602E+04 0.15070E+00 -0.11736E-02 2504 0.617E-02 0.466E-01
RMM: 7 -0.162743308239E+04 0.42436E-02 -0.55273E-03 2498 0.448E-02 0.405E-01
RMM: 8 -0.162743569402E+04 -0.26116E-02 -0.27495E-03 2487 0.305E-02 0.413E-01
RMM: 9 -0.162743273504E+04 0.29590E-02 -0.19551E-03 2521 0.239E-02 0.286E-01
RMM: 10 -0.162743066139E+04 0.20736E-02 -0.15029E-03 2547 0.226E-02 0.181E-01
RMM: 11 -0.162743013436E+04 0.52704E-03 -0.62557E-04 2441 0.168E-02 0.838E-02
RMM: 12 -0.162743012515E+04 0.92131E-05 -0.21265E-04 2333 0.945E-03 0.592E-02
RMM: 13 -0.162743001531E+04 0.10983E-03 -0.77331E-05 2191 0.528E-03 0.266E-02
RMM: 14 -0.162742999663E+04 0.18683E-04 -0.25853E-05 1599 0.284E-03 0.174E-02
RMM: 15 -0.162742999255E+04 0.40850E-05 -0.89800E-06 1366 0.178E-03
3726 T= 1445. E= -.14735732E+04 F= -.16274300E+04 E0= -.16274328E+04 EK= 0.53608E+02 SP= 0.10E+03 SK= 0.57E-02
Information: wavefunction orthogonal band 1207 0.8900
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162809388840E+04 -0.66389E+00 -0.13200E+00 2420 0.826E-01 0.590E-01
RMM: 2 -0.162816991126E+04 -0.76023E-01 -0.37700E-01 2938 0.308E-01 0.123E+00
RMM: 3 -0.162828125312E+04 -0.11134E+00 -0.51514E-02 2614 0.129E-01 0.246E+00
RMM: 4 -0.162836753471E+04 -0.86282E-01 -0.32372E-02 2570 0.940E-02 0.202E+00
RMM: 5 -0.162815891485E+04 0.20862E+00 -0.16160E-02 2499 0.701E-02 0.855E-01
RMM: 6 -0.162814121483E+04 0.17700E-01 -0.89854E-03 2524 0.523E-02 0.562E-01
RMM: 7 -0.162813441305E+04 0.68018E-02 -0.36389E-03 2481 0.354E-02 0.322E-01
RMM: 8 -0.162813339322E+04 0.10198E-02 -0.20817E-03 2487 0.279E-02 0.233E-01
RMM: 9 -0.162813356469E+04 -0.17147E-03 -0.13912E-03 2504 0.229E-02 0.179E-01
RMM: 10 -0.162813750942E+04 -0.39447E-02 -0.17296E-03 2670 0.195E-02 0.257E-01
RMM: 11 -0.162813246282E+04 0.50466E-02 -0.97203E-04 2563 0.165E-02 0.102E-01
RMM: 12 -0.162813221699E+04 0.24584E-03 -0.30040E-04 2355 0.106E-02 0.689E-02
RMM: 13 -0.162813209227E+04 0.12471E-03 -0.78022E-05 2151 0.585E-03 0.249E-02
RMM: 14 -0.162813208498E+04 0.72935E-05 -0.25722E-05 1590 0.288E-03
3727 T= 1468. E= -.14735722E+04 F= -.16281321E+04 E0= -.16281367E+04 EK= 0.54458E+02 SP= 0.10E+03 SK= 0.10E-01
Information: wavefunction orthogonal band 1210 0.8749
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162971287016E+04 -0.15808E+01 -0.12100E+00 2421 0.788E-01 0.541E-01
RMM: 2 -0.162976044926E+04 -0.47579E-01 -0.34747E-01 2948 0.294E-01 0.750E-01
RMM: 3 -0.162999646582E+04 -0.23602E+00 -0.49723E-02 2589 0.125E-01 0.305E+00
RMM: 4 -0.163003124952E+04 -0.34784E-01 -0.31853E-02 2509 0.975E-02 0.256E+00
RMM: 5 -0.162975952808E+04 0.27172E+00 -0.15637E-02 2485 0.737E-02 0.583E-01
RMM: 6 -0.162976010387E+04 -0.57579E-03 -0.81203E-03 2525 0.516E-02 0.510E-01
RMM: 7 -0.162975263563E+04 0.74682E-02 -0.38977E-03 2496 0.347E-02 0.419E-01
RMM: 8 -0.162974985301E+04 0.27826E-02 -0.19067E-03 2475 0.264E-02 0.228E-01
RMM: 9 -0.162975388144E+04 -0.40284E-02 -0.20109E-03 2620 0.227E-02 0.338E-01
RMM: 10 -0.162974915521E+04 0.47262E-02 -0.16076E-03 2618 0.205E-02 0.148E-01
RMM: 11 -0.162974859466E+04 0.56056E-03 -0.70927E-04 2507 0.149E-02 0.124E-01
RMM: 12 -0.162974804863E+04 0.54602E-03 -0.24046E-04 2346 0.101E-02 0.494E-02
RMM: 13 -0.162974799975E+04 0.48883E-04 -0.60243E-05 2009 0.515E-03 0.235E-02
RMM: 14 -0.162974799417E+04 0.55817E-05 -0.19728E-05 1510 0.266E-03
3728 T= 1515. E= -.14736101E+04 F= -.16297480E+04 E0= -.16297519E+04 EK= 0.56215E+02 SP= 0.10E+03 SK= 0.11E-01
Information: wavefunction orthogonal band 1198 0.8998
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163176029167E+04 -0.20123E+01 -0.13035E+00 2422 0.838E-01 0.644E-01
RMM: 2 -0.163181509808E+04 -0.54806E-01 -0.34858E-01 2936 0.302E-01 0.841E-01
RMM: 3 -0.163221540518E+04 -0.40031E+00 -0.62335E-02 2549 0.139E-01 0.387E+00
RMM: 4 -0.163234380363E+04 -0.12840E+00 -0.52509E-02 2492 0.125E-01 0.395E+00
RMM: 5 -0.163181924124E+04 0.52456E+00 -0.25062E-02 2490 0.953E-02 0.745E-01
RMM: 6 -0.163181007036E+04 0.91709E-02 -0.10323E-02 2490 0.613E-02 0.541E-01
RMM: 7 -0.163179814891E+04 0.11921E-01 -0.47542E-03 2495 0.395E-02 0.412E-01
RMM: 8 -0.163179856942E+04 -0.42051E-03 -0.22174E-03 2458 0.292E-02 0.301E-01
RMM: 9 -0.163179994650E+04 -0.13771E-02 -0.18143E-03 2550 0.221E-02 0.299E-01
RMM: 10 -0.163179722669E+04 0.27198E-02 -0.17629E-03 2609 0.220E-02 0.213E-01
RMM: 11 -0.163179616372E+04 0.10630E-02 -0.92991E-04 2522 0.180E-02 0.134E-01
RMM: 12 -0.163179569091E+04 0.47281E-03 -0.30542E-04 2400 0.116E-02 0.694E-02
RMM: 13 -0.163179561724E+04 0.73664E-04 -0.89641E-05 2246 0.642E-03 0.326E-02
RMM: 14 -0.163179560291E+04 0.14330E-04 -0.31925E-05 1654 0.335E-03 0.232E-02
RMM: 15 -0.163179559802E+04 0.48896E-05 -0.12405E-05 1387 0.220E-03
3729 T= 1574. E= -.14736676E+04 F= -.16317956E+04 E0= -.16317947E+04 EK= 0.58376E+02 SP= 0.10E+03 SK= 0.64E-02
Information: wavefunction orthogonal band 1200 0.8992
Information: wavefunction orthogonal band 1201 0.8987
Information: wavefunction orthogonal band 1209 0.8874
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163353702761E+04 -0.17414E+01 -0.13645E+00 2423 0.874E-01 0.701E-01
RMM: 2 -0.163358473800E+04 -0.47710E-01 -0.32927E-01 2892 0.309E-01 0.800E-01
RMM: 3 -0.163428023589E+04 -0.69550E+00 -0.74905E-02 2563 0.149E-01 0.517E+00
RMM: 4 -0.163395704492E+04 0.32319E+00 -0.46239E-02 2487 0.123E-01 0.279E+00
RMM: 5 -0.163359051645E+04 0.36653E+00 -0.19363E-02 2474 0.859E-02 0.846E-01
RMM: 6 -0.163358518924E+04 0.53272E-02 -0.11503E-02 2541 0.590E-02 0.725E-01
RMM: 7 -0.163357351982E+04 0.11669E-01 -0.44091E-03 2461 0.400E-02 0.382E-01
RMM: 8 -0.163357325980E+04 0.26002E-03 -0.23878E-03 2492 0.287E-02 0.276E-01
RMM: 9 -0.163357619734E+04 -0.29375E-02 -0.20538E-03 2559 0.236E-02 0.308E-01
RMM: 10 -0.163357405015E+04 0.21472E-02 -0.21347E-03 2654 0.231E-02 0.241E-01
RMM: 11 -0.163357131847E+04 0.27317E-02 -0.12052E-03 2562 0.193E-02 0.133E-01
RMM: 12 -0.163357098747E+04 0.33100E-03 -0.39003E-04 2413 0.129E-02 0.953E-02
RMM: 13 -0.163357081970E+04 0.16777E-03 -0.11801E-04 2276 0.739E-03 0.317E-02
RMM: 14 -0.163357082809E+04 -0.83950E-05 -0.35267E-05 1673 0.352E-03
3730 T= 1623. E= -.14737139E+04 F= -.16335708E+04 E0= -.16335609E+04 EK= 0.60209E+02 SP= 0.10E+03 SK= 0.66E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163451755868E+04 -0.94674E+00 -0.14667E+00 2420 0.903E-01 0.747E-01
RMM: 2 -0.163463465259E+04 -0.11709E+00 -0.34395E-01 2871 0.325E-01 0.191E+00
RMM: 3 -0.163480373642E+04 -0.16908E+00 -0.65407E-02 2576 0.144E-01 0.327E+00
RMM: 4 -0.163473709141E+04 0.66645E-01 -0.39753E-02 2580 0.106E-01 0.167E+00
RMM: 5 -0.163461731875E+04 0.11977E+00 -0.17000E-02 2490 0.718E-02 0.128E+00
RMM: 6 -0.163456680517E+04 0.50514E-01 -0.13036E-02 2539 0.607E-02 0.679E-01
RMM: 7 -0.163455561083E+04 0.11194E-01 -0.52251E-03 2479 0.427E-02 0.365E-01
RMM: 8 -0.163455845799E+04 -0.28472E-02 -0.28911E-03 2505 0.305E-02 0.404E-01
RMM: 9 -0.163455872390E+04 -0.26591E-03 -0.22305E-03 2544 0.246E-02 0.384E-01
RMM: 10 -0.163455352286E+04 0.52010E-02 -0.14403E-03 2511 0.234E-02 0.189E-01
RMM: 11 -0.163455322048E+04 0.30238E-03 -0.76899E-04 2482 0.176E-02 0.119E-01
RMM: 12 -0.163455295115E+04 0.26933E-03 -0.25333E-04 2358 0.110E-02 0.570E-02
RMM: 13 -0.163455291022E+04 0.40927E-04 -0.74312E-05 2152 0.553E-03 0.324E-02
RMM: 14 -0.163455289823E+04 0.11994E-04 -0.30066E-05 1627 0.313E-03 0.181E-02
RMM: 15 -0.163455290380E+04 -0.55747E-05 -0.15159E-05 1417 0.227E-03
3731 T= 1649. E= -.14737282E+04 F= -.16345529E+04 E0= -.16345318E+04 EK= 0.61161E+02 SP= 0.10E+03 SK= 0.24E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163461614050E+04 -0.63242E-01 -0.16128E+00 2421 0.931E-01 0.708E-01
RMM: 2 -0.163468736599E+04 -0.71225E-01 -0.39568E-01 2897 0.343E-01 0.101E+00
RMM: 3 -0.163523227722E+04 -0.54491E+00 -0.77070E-02 2594 0.151E-01 0.485E+00
RMM: 4 -0.163492647704E+04 0.30580E+00 -0.62296E-02 2500 0.134E-01 0.216E+00
RMM: 5 -0.163488418062E+04 0.42296E-01 -0.34932E-02 2520 0.101E-01 0.218E+00
RMM: 6 -0.163466881047E+04 0.21537E+00 -0.18147E-02 2502 0.746E-02 0.658E-01
RMM: 7 -0.163465964633E+04 0.91641E-02 -0.82297E-03 2506 0.529E-02 0.381E-01
RMM: 8 -0.163466958962E+04 -0.99433E-02 -0.45267E-03 2515 0.365E-02 0.565E-01
RMM: 9 -0.163465842073E+04 0.11169E-01 -0.24508E-03 2496 0.273E-02 0.260E-01
RMM: 10 -0.163465780069E+04 0.62005E-03 -0.13698E-03 2482 0.229E-02 0.208E-01
RMM: 11 -0.163465764385E+04 0.15684E-03 -0.91827E-04 2496 0.190E-02 0.160E-01
RMM: 12 -0.163465724316E+04 0.40069E-03 -0.44008E-04 2456 0.134E-02 0.837E-02
RMM: 13 -0.163465702890E+04 0.21426E-03 -0.13247E-04 2311 0.754E-03 0.443E-02
RMM: 14 -0.163465697861E+04 0.50291E-04 -0.53932E-05 1886 0.402E-03 0.260E-02
RMM: 15 -0.163465696413E+04 0.14476E-04 -0.21760E-05 1533 0.286E-03 0.175E-02
RMM: 16 -0.163465696245E+04 0.16767E-05 -0.10432E-05 1382 0.205E-03
3732 T= 1648. E= -.14737035E+04 F= -.16346570E+04 E0= -.16346271E+04 EK= 0.61126E+02 SP= 0.10E+03 SK= 0.17E-01
Information: wavefunction orthogonal band 1204 0.8895
Information: wavefunction orthogonal band 1210 0.8674
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163420175981E+04 0.45520E+00 -0.16547E+00 2420 0.943E-01 0.645E-01
RMM: 2 -0.163428746182E+04 -0.85702E-01 -0.41453E-01 2904 0.349E-01 0.113E+00
RMM: 3 -0.163446170570E+04 -0.17424E+00 -0.69335E-02 2566 0.148E-01 0.247E+00
RMM: 4 -0.163526069854E+04 -0.79899E+00 -0.63441E-02 2559 0.125E-01 0.577E+00
RMM: 5 -0.163427853645E+04 0.98216E+00 -0.32307E-02 2500 0.105E-01 0.895E-01
RMM: 6 -0.163425901615E+04 0.19520E-01 -0.14872E-02 2506 0.710E-02 0.541E-01
RMM: 7 -0.163424916686E+04 0.98493E-02 -0.73056E-03 2508 0.473E-02 0.456E-01
RMM: 8 -0.163424627363E+04 0.28932E-02 -0.26227E-03 2429 0.332E-02 0.291E-01
RMM: 9 -0.163424850773E+04 -0.22341E-02 -0.20242E-03 2530 0.249E-02 0.359E-01
RMM: 10 -0.163424727559E+04 0.12321E-02 -0.22460E-03 2626 0.236E-02 0.309E-01
RMM: 11 -0.163424457716E+04 0.26984E-02 -0.10675E-03 2506 0.198E-02 0.143E-01
RMM: 12 -0.163424420226E+04 0.37489E-03 -0.40055E-04 2445 0.129E-02 0.767E-02
RMM: 13 -0.163424409592E+04 0.10634E-03 -0.11252E-04 2298 0.715E-03 0.341E-02
RMM: 14 -0.163424408029E+04 0.15634E-04 -0.41884E-05 1734 0.378E-03 0.263E-02
RMM: 15 -0.163424407576E+04 0.45331E-05 -0.17260E-05 1466 0.252E-03
3733 T= 1629. E= -.14736690E+04 F= -.16342441E+04 E0= -.16342100E+04 EK= 0.60436E+02 SP= 0.10E+03 SK= 0.43E-01
Information: wavefunction orthogonal band 1207 0.8952
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163373773484E+04 0.50635E+00 -0.15755E+00 2420 0.928E-01 0.656E-01
RMM: 2 -0.163399662479E+04 -0.25889E+00 -0.40363E-01 2889 0.341E-01 0.286E+00
RMM: 3 -0.163384044395E+04 0.15618E+00 -0.63870E-02 2597 0.144E-01 0.169E+00
RMM: 4 -0.163453675576E+04 -0.69631E+00 -0.65070E-02 2569 0.120E-01 0.376E+00
RMM: 5 -0.163384482332E+04 0.69193E+00 -0.42535E-02 2544 0.110E-01 0.137E+00
RMM: 6 -0.163378079017E+04 0.64033E-01 -0.12934E-02 2478 0.686E-02 0.468E-01
RMM: 7 -0.163378333038E+04 -0.25402E-02 -0.66597E-03 2548 0.443E-02 0.396E-01
RMM: 8 -0.163378478852E+04 -0.14581E-02 -0.36477E-03 2509 0.332E-02 0.372E-01
RMM: 9 -0.163378372779E+04 0.10607E-02 -0.27613E-03 2553 0.272E-02 0.333E-01
RMM: 10 -0.163377947878E+04 0.42490E-02 -0.20213E-03 2556 0.249E-02 0.219E-01
RMM: 11 -0.163377825193E+04 0.12268E-02 -0.77885E-04 2452 0.180E-02 0.103E-01
RMM: 12 -0.163377813162E+04 0.12031E-03 -0.24368E-04 2354 0.105E-02 0.624E-02
RMM: 13 -0.163377805563E+04 0.75994E-04 -0.78775E-05 2222 0.551E-03 0.275E-02
RMM: 14 -0.163377804277E+04 0.12854E-04 -0.36791E-05 1697 0.330E-03 0.231E-02
RMM: 15 -0.163377802914E+04 0.13637E-04 -0.15076E-05 1418 0.236E-03 0.157E-02
RMM: 16 -0.163377802529E+04 0.38435E-05 -0.69662E-06 1380 0.167E-03
3734 T= 1605. E= -.14736539E+04 F= -.16337780E+04 E0= -.16337438E+04 EK= 0.59551E+02 SP= 0.10E+03 SK= 0.74E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163337090379E+04 0.40713E+00 -0.15393E+00 2422 0.910E-01 0.658E-01
RMM: 2 -0.163372236953E+04 -0.35147E+00 -0.41399E-01 2886 0.337E-01 0.350E+00
RMM: 3 -0.163346287364E+04 0.25950E+00 -0.66945E-02 2567 0.148E-01 0.155E+00
RMM: 4 -0.163413316778E+04 -0.67029E+00 -0.67592E-02 2603 0.120E-01 0.335E+00
RMM: 5 -0.163347920936E+04 0.65396E+00 -0.39848E-02 2544 0.103E-01 0.143E+00
RMM: 6 -0.163341453269E+04 0.64677E-01 -0.13369E-02 2480 0.677E-02 0.447E-01
RMM: 7 -0.163341743297E+04 -0.29003E-02 -0.73618E-03 2572 0.438E-02 0.415E-01
RMM: 8 -0.163341509407E+04 0.23389E-02 -0.29170E-03 2454 0.324E-02 0.277E-01
RMM: 9 -0.163342036660E+04 -0.52725E-02 -0.29232E-03 2585 0.276E-02 0.367E-01
RMM: 10 -0.163341359552E+04 0.67711E-02 -0.21709E-03 2580 0.244E-02 0.214E-01
RMM: 11 -0.163341226216E+04 0.13334E-02 -0.67942E-04 2438 0.175E-02 0.748E-02
RMM: 12 -0.163341220916E+04 0.53005E-04 -0.19528E-04 2325 0.932E-03 0.543E-02
RMM: 13 -0.163341217277E+04 0.36391E-04 -0.65398E-05 2076 0.505E-03 0.300E-02
RMM: 14 -0.163341216444E+04 0.83290E-05 -0.28634E-05 1627 0.313E-03
3735 T= 1581. E= -.14736516E+04 F= -.16334122E+04 E0= -.16333812E+04 EK= 0.58657E+02 SP= 0.10E+03 SK= 0.10E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163300625252E+04 0.40592E+00 -0.16290E+00 2423 0.927E-01 0.698E-01
RMM: 2 -0.163319315604E+04 -0.18690E+00 -0.41933E-01 2898 0.342E-01 0.236E+00
RMM: 3 -0.163317035222E+04 0.22804E-01 -0.65592E-02 2595 0.145E-01 0.230E+00
RMM: 4 -0.163322145758E+04 -0.51105E-01 -0.47326E-02 2596 0.109E-01 0.150E+00
RMM: 5 -0.163318329980E+04 0.38158E-01 -0.21139E-02 2493 0.766E-02 0.172E+00
RMM: 6 -0.163305713996E+04 0.12616E+00 -0.12551E-02 2519 0.602E-02 0.618E-01
RMM: 7 -0.163305317638E+04 0.39636E-02 -0.67440E-03 2524 0.462E-02 0.421E-01
RMM: 8 -0.163306672927E+04 -0.13553E-01 -0.48790E-03 2552 0.367E-02 0.627E-01
RMM: 9 -0.163305125292E+04 0.15476E-01 -0.35607E-03 2554 0.322E-02 0.286E-01
RMM: 10 -0.163305008072E+04 0.11722E-02 -0.18052E-03 2493 0.260E-02 0.204E-01
RMM: 11 -0.163304930070E+04 0.78002E-03 -0.86257E-04 2466 0.181E-02 0.117E-01
RMM: 12 -0.163304889318E+04 0.40752E-03 -0.28606E-04 2410 0.109E-02 0.651E-02
RMM: 13 -0.163304876709E+04 0.12608E-03 -0.87601E-05 2259 0.608E-03 0.290E-02
RMM: 14 -0.163304875567E+04 0.11422E-04 -0.33165E-05 1642 0.343E-03 0.204E-02
RMM: 15 -0.163304875139E+04 0.42781E-05 -0.13806E-05 1407 0.226E-03
3736 T= 1556. E= -.14736388E+04 F= -.16330488E+04 E0= -.16330234E+04 EK= 0.57707E+02 SP= 0.10E+03 SK= 0.13E+00
Information: wavefunction orthogonal band 1208 0.8822
Information: wavefunction orthogonal band 1210 0.8864
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163268969184E+04 0.35906E+00 -0.16635E+00 2422 0.943E-01 0.708E-01
RMM: 2 -0.163273572569E+04 -0.46034E-01 -0.39861E-01 2910 0.341E-01 0.548E-01
RMM: 3 -0.163357837588E+04 -0.84265E+00 -0.97878E-02 2536 0.168E-01 0.433E+00
RMM: 4 -0.163307027151E+04 0.50810E+00 -0.45990E-02 2455 0.126E-01 0.330E+00
RMM: 5 -0.163274422034E+04 0.32605E+00 -0.17945E-02 2539 0.814E-02 0.837E-01
RMM: 6 -0.163274982129E+04 -0.56009E-02 -0.12217E-02 2541 0.598E-02 0.621E-01
RMM: 7 -0.163273652563E+04 0.13296E-01 -0.58930E-03 2488 0.434E-02 0.467E-01
RMM: 8 -0.163273376402E+04 0.27616E-02 -0.28967E-03 2479 0.326E-02 0.292E-01
RMM: 9 -0.163273874071E+04 -0.49767E-02 -0.25156E-03 2541 0.253E-02 0.445E-01
RMM: 10 -0.163273190800E+04 0.68327E-02 -0.18069E-03 2544 0.250E-02 0.208E-01
RMM: 11 -0.163273158381E+04 0.32418E-03 -0.10198E-03 2510 0.194E-02 0.133E-01
RMM: 12 -0.163273106862E+04 0.51519E-03 -0.31650E-04 2405 0.115E-02 0.704E-02
RMM: 13 -0.163273096286E+04 0.10576E-03 -0.91139E-05 2270 0.635E-03 0.315E-02
RMM: 14 -0.163273094862E+04 0.14239E-04 -0.33011E-05 1661 0.324E-03 0.208E-02
RMM: 15 -0.163273094605E+04 0.25653E-05 -0.12636E-05 1390 0.218E-03
3737 T= 1530. E= -.14736145E+04 F= -.16327309E+04 E0= -.16327119E+04 EK= 0.56771E+02 SP= 0.10E+03 SK= 0.15E+00
Information: wavefunction orthogonal band 1199 0.8867
Information: wavefunction orthogonal band 1204 0.8909
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163264795075E+04 0.82998E-01 -0.15589E+00 2421 0.919E-01 0.696E-01
RMM: 2 -0.163273072536E+04 -0.82775E-01 -0.36062E-01 2881 0.332E-01 0.103E+00
RMM: 3 -0.163294921155E+04 -0.21849E+00 -0.70748E-02 2577 0.147E-01 0.266E+00
RMM: 4 -0.163370065343E+04 -0.75144E+00 -0.66253E-02 2523 0.134E-01 0.587E+00
RMM: 5 -0.163272649564E+04 0.97416E+00 -0.35973E-02 2494 0.112E-01 0.100E+00
RMM: 6 -0.163269675483E+04 0.29741E-01 -0.13837E-02 2499 0.725E-02 0.592E-01
RMM: 7 -0.163269158007E+04 0.51748E-02 -0.61717E-03 2472 0.468E-02 0.527E-01
RMM: 8 -0.163269840183E+04 -0.68218E-02 -0.52551E-03 2561 0.381E-02 0.530E-01
RMM: 9 -0.163268692182E+04 0.11480E-01 -0.28091E-03 2528 0.291E-02 0.232E-01
RMM: 10 -0.163268712549E+04 -0.20367E-03 -0.16991E-03 2503 0.246E-02 0.220E-01
RMM: 11 -0.163268598656E+04 0.11389E-02 -0.98526E-04 2490 0.190E-02 0.124E-01
RMM: 12 -0.163268553871E+04 0.44785E-03 -0.33519E-04 2417 0.121E-02 0.655E-02
RMM: 13 -0.163268541823E+04 0.12048E-03 -0.10215E-04 2297 0.649E-03 0.324E-02
RMM: 14 -0.163268541399E+04 0.42339E-05 -0.37544E-05 1688 0.360E-03
3738 T= 1511. E= -.14736074E+04 F= -.16326854E+04 E0= -.16326714E+04 EK= 0.56072E+02 SP= 0.10E+03 SK= 0.16E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163302257108E+04 -0.33715E+00 -0.15005E+00 2422 0.898E-01 0.671E-01
RMM: 2 -0.163317361206E+04 -0.15104E+00 -0.34686E-01 2871 0.327E-01 0.190E+00
RMM: 3 -0.163317313136E+04 0.48070E-03 -0.61379E-02 2603 0.139E-01 0.215E+00
RMM: 4 -0.163385193619E+04 -0.67880E+00 -0.61696E-02 2567 0.119E-01 0.410E+00
RMM: 5 -0.163312333326E+04 0.72860E+00 -0.45033E-02 2549 0.114E-01 0.152E+00
RMM: 6 -0.163306314996E+04 0.60183E-01 -0.14936E-02 2478 0.737E-02 0.515E-01
RMM: 7 -0.163306412365E+04 -0.97370E-03 -0.73386E-03 2530 0.468E-02 0.467E-01
RMM: 8 -0.163307385641E+04 -0.97328E-02 -0.45678E-03 2546 0.350E-02 0.486E-01
RMM: 9 -0.163306076185E+04 0.13095E-01 -0.29590E-03 2544 0.282E-02 0.246E-01
RMM: 10 -0.163305933307E+04 0.14288E-02 -0.14884E-03 2481 0.241E-02 0.200E-01
RMM: 11 -0.163305899744E+04 0.33563E-03 -0.80607E-04 2482 0.173E-02 0.125E-01
RMM: 12 -0.163305842754E+04 0.56990E-03 -0.30387E-04 2424 0.110E-02 0.690E-02
RMM: 13 -0.163305830087E+04 0.12667E-03 -0.90778E-05 2280 0.609E-03 0.329E-02
RMM: 14 -0.163305827051E+04 0.30366E-04 -0.35789E-05 1677 0.355E-03 0.205E-02
RMM: 15 -0.163305826481E+04 0.56999E-05 -0.14258E-05 1393 0.240E-03
3739 T= 1504. E= -.14736057E+04 F= -.16330583E+04 E0= -.16330462E+04 EK= 0.55780E+02 SP= 0.10E+03 SK= 0.16E+00
Information: wavefunction orthogonal band 1205 0.8955
Information: wavefunction orthogonal band 1208 0.8829
Information: wavefunction orthogonal band 1210 0.8717
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163383571640E+04 -0.77745E+00 -0.15461E+00 2420 0.935E-01 0.729E-01
RMM: 2 -0.163393476188E+04 -0.99045E-01 -0.33112E-01 2853 0.325E-01 0.169E+00
RMM: 3 -0.163412817962E+04 -0.19342E+00 -0.63994E-02 2577 0.143E-01 0.319E+00
RMM: 4 -0.163428798629E+04 -0.15981E+00 -0.59207E-02 2606 0.116E-01 0.241E+00
RMM: 5 -0.163396911127E+04 0.31888E+00 -0.31189E-02 2528 0.925E-02 0.158E+00
RMM: 6 -0.163387756815E+04 0.91543E-01 -0.15494E-02 2522 0.678E-02 0.588E-01
RMM: 7 -0.163387154149E+04 0.60267E-02 -0.65768E-03 2509 0.463E-02 0.380E-01
RMM: 8 -0.163388107778E+04 -0.95363E-02 -0.43593E-03 2544 0.353E-02 0.542E-01
RMM: 9 -0.163387222910E+04 0.88487E-02 -0.33451E-03 2561 0.307E-02 0.320E-01
RMM: 10 -0.163386993174E+04 0.22974E-02 -0.17871E-03 2501 0.258E-02 0.188E-01
RMM: 11 -0.163386974166E+04 0.19008E-03 -0.84045E-04 2465 0.187E-02 0.132E-01
RMM: 12 -0.163386930587E+04 0.43579E-03 -0.35441E-04 2423 0.120E-02 0.764E-02
RMM: 13 -0.163386914215E+04 0.16372E-03 -0.99214E-05 2283 0.672E-03 0.360E-02
RMM: 14 -0.163386912975E+04 0.12406E-04 -0.37616E-05 1708 0.360E-03 0.308E-02
RMM: 15 -0.163386911343E+04 0.16317E-04 -0.16987E-05 1433 0.261E-03 0.148E-02
RMM: 16 -0.163386911174E+04 0.16868E-05 -0.83306E-06 1380 0.182E-03
3740 T= 1507. E= -.14736054E+04 F= -.16338691E+04 E0= -.16338571E+04 EK= 0.55923E+02 SP= 0.10E+03 SK= 0.16E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163499195484E+04 -0.11228E+01 -0.14748E+00 2420 0.921E-01 0.754E-01
RMM: 2 -0.163504198820E+04 -0.50033E-01 -0.31703E-01 2861 0.315E-01 0.966E-01
RMM: 3 -0.163576326083E+04 -0.72127E+00 -0.81873E-02 2542 0.157E-01 0.533E+00
RMM: 4 -0.163564127200E+04 0.12199E+00 -0.71299E-02 2495 0.144E-01 0.394E+00
RMM: 5 -0.163508242721E+04 0.55884E+00 -0.32772E-02 2510 0.107E-01 0.945E-01
RMM: 6 -0.163503460398E+04 0.47823E-01 -0.12440E-02 2498 0.642E-02 0.515E-01
RMM: 7 -0.163503303312E+04 0.15709E-02 -0.85471E-03 2519 0.496E-02 0.501E-01
RMM: 8 -0.163502781476E+04 0.52184E-02 -0.27103E-03 2439 0.334E-02 0.284E-01
RMM: 9 -0.163503026258E+04 -0.24478E-02 -0.24289E-03 2556 0.242E-02 0.332E-01
RMM: 10 -0.163502521198E+04 0.50506E-02 -0.16913E-03 2545 0.235E-02 0.181E-01
RMM: 11 -0.163502484461E+04 0.36737E-03 -0.82153E-04 2482 0.184E-02 0.112E-01
RMM: 12 -0.163502465937E+04 0.18524E-03 -0.29901E-04 2399 0.115E-02 0.711E-02
RMM: 13 -0.163502460932E+04 0.50049E-04 -0.10169E-04 2277 0.636E-03 0.530E-02
RMM: 14 -0.163502454190E+04 0.67415E-04 -0.38745E-05 1720 0.377E-03 0.248E-02
RMM: 15 -0.163502453705E+04 0.48507E-05 -0.14908E-05 1422 0.243E-03
3741 T= 1520. E= -.14736247E+04 F= -.16350245E+04 E0= -.16350142E+04 EK= 0.56380E+02 SP= 0.10E+03 SK= 0.17E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163621551736E+04 -0.11910E+01 -0.13836E+00 2420 0.895E-01 0.717E-01
RMM: 2 -0.163625573638E+04 -0.40219E-01 -0.30280E-01 2868 0.306E-01 0.713E-01
RMM: 3 -0.163721199888E+04 -0.95626E+00 -0.83738E-02 2558 0.156E-01 0.595E+00
RMM: 4 -0.163641839828E+04 0.79360E+00 -0.42004E-02 2454 0.125E-01 0.203E+00
RMM: 5 -0.163626742679E+04 0.15097E+00 -0.16086E-02 2493 0.803E-02 0.730E-01
RMM: 6 -0.163626288894E+04 0.45379E-02 -0.10512E-02 2524 0.559E-02 0.547E-01
RMM: 7 -0.163625142807E+04 0.11461E-01 -0.47077E-03 2488 0.381E-02 0.371E-01
RMM: 8 -0.163624780233E+04 0.36257E-02 -0.17788E-03 2463 0.257E-02 0.215E-01
RMM: 9 -0.163625060165E+04 -0.27993E-02 -0.20937E-03 2591 0.245E-02 0.311E-01
RMM: 10 -0.163625309606E+04 -0.24944E-02 -0.23310E-03 2698 0.233E-02 0.427E-01
RMM: 11 -0.163624731908E+04 0.57770E-02 -0.12489E-03 2566 0.198E-02 0.123E-01
RMM: 12 -0.163624712713E+04 0.19195E-03 -0.39923E-04 2420 0.126E-02 0.746E-02
RMM: 13 -0.163624701883E+04 0.10830E-03 -0.11063E-04 2282 0.682E-03 0.350E-02
RMM: 14 -0.163624701404E+04 0.47826E-05 -0.50506E-05 1828 0.366E-03
3742 T= 1533. E= -.14736518E+04 F= -.16362470E+04 E0= -.16362400E+04 EK= 0.56872E+02 SP= 0.11E+03 SK= 0.18E+00
Information: wavefunction orthogonal band 1208 0.8856
Information: wavefunction orthogonal band 1209 0.8921
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163712850211E+04 -0.88148E+00 -0.13408E+00 2420 0.888E-01 0.700E-01
RMM: 2 -0.163717206828E+04 -0.43566E-01 -0.28972E-01 2868 0.302E-01 0.902E-01
RMM: 3 -0.163780974085E+04 -0.63767E+00 -0.80209E-02 2530 0.157E-01 0.502E+00
RMM: 4 -0.163761974160E+04 0.19000E+00 -0.65389E-02 2547 0.133E-01 0.329E+00
RMM: 5 -0.163733944112E+04 0.28030E+00 -0.34623E-02 2519 0.105E-01 0.179E+00
RMM: 6 -0.163716501276E+04 0.17443E+00 -0.15175E-02 2498 0.704E-02 0.491E-01
RMM: 7 -0.163716202729E+04 0.29855E-02 -0.82214E-03 2545 0.494E-02 0.392E-01
RMM: 8 -0.163715936510E+04 0.26622E-02 -0.22282E-03 2421 0.301E-02 0.235E-01
RMM: 9 -0.163716326177E+04 -0.38967E-02 -0.20542E-03 2533 0.250E-02 0.345E-01
RMM: 10 -0.163716199098E+04 0.12708E-02 -0.19229E-03 2615 0.217E-02 0.316E-01
RMM: 11 -0.163715900477E+04 0.29862E-02 -0.11025E-03 2536 0.201E-02 0.175E-01
RMM: 12 -0.163715861567E+04 0.38909E-03 -0.44044E-04 2452 0.138E-02 0.784E-02
RMM: 13 -0.163715852135E+04 0.94326E-04 -0.12909E-04 2294 0.733E-03 0.493E-02
RMM: 14 -0.163715848217E+04 0.39181E-04 -0.47444E-05 1849 0.422E-03 0.291E-02
RMM: 15 -0.163715846783E+04 0.14341E-04 -0.23103E-05 1572 0.294E-03 0.183E-02
RMM: 16 -0.163715846458E+04 0.32481E-05 -0.11329E-05 1380 0.212E-03
3743 T= 1537. E= -.14736615E+04 F= -.16371585E+04 E0= -.16371533E+04 EK= 0.57036E+02 SP= 0.11E+03 SK= 0.20E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163750019158E+04 -0.34172E+00 -0.13848E+00 2420 0.881E-01 0.701E-01
RMM: 2 -0.163755548018E+04 -0.55289E-01 -0.32299E-01 2875 0.310E-01 0.955E-01
RMM: 3 -0.163807731736E+04 -0.52184E+00 -0.70047E-02 2559 0.147E-01 0.459E+00
RMM: 4 -0.163767271814E+04 0.40460E+00 -0.48983E-02 2493 0.126E-01 0.187E+00
RMM: 5 -0.163762323256E+04 0.49486E-01 -0.19512E-02 2475 0.857E-02 0.133E+00
RMM: 6 -0.163754126311E+04 0.81969E-01 -0.77940E-03 2491 0.490E-02 0.625E-01
RMM: 7 -0.163753561437E+04 0.56487E-02 -0.47942E-03 2500 0.414E-02 0.346E-01
RMM: 8 -0.163753621376E+04 -0.59939E-03 -0.19972E-03 2442 0.279E-02 0.280E-01
RMM: 9 -0.163754039635E+04 -0.41826E-02 -0.23530E-03 2608 0.242E-02 0.324E-01
RMM: 10 -0.163753571123E+04 0.46851E-02 -0.23040E-03 2640 0.233E-02 0.220E-01
RMM: 11 -0.163753430088E+04 0.14103E-02 -0.95311E-04 2508 0.186E-02 0.129E-01
RMM: 12 -0.163753393323E+04 0.36765E-03 -0.34483E-04 2426 0.115E-02 0.832E-02
RMM: 13 -0.163753371186E+04 0.22137E-03 -0.94770E-05 2268 0.672E-03 0.307E-02
RMM: 14 -0.163753370646E+04 0.54051E-05 -0.29709E-05 1627 0.342E-03
3744 T= 1527. E= -.14736579E+04 F= -.16375337E+04 E0= -.16375261E+04 EK= 0.56643E+02 SP= 0.11E+03 SK= 0.21E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163736018224E+04 0.17353E+00 -0.13691E+00 2420 0.869E-01 0.637E-01
RMM: 2 -0.163746462513E+04 -0.10444E+00 -0.32804E-01 2888 0.310E-01 0.166E+00
RMM: 3 -0.163754762926E+04 -0.83004E-01 -0.57210E-02 2582 0.135E-01 0.247E+00
RMM: 4 -0.163817664408E+04 -0.62901E+00 -0.61231E-02 2555 0.121E-01 0.387E+00
RMM: 5 -0.163741896446E+04 0.75768E+00 -0.35156E-02 2525 0.104E-01 0.966E-01
RMM: 6 -0.163740254949E+04 0.16415E-01 -0.11985E-02 2494 0.648E-02 0.532E-01
RMM: 7 -0.163739630292E+04 0.62466E-02 -0.40883E-03 2453 0.395E-02 0.374E-01
RMM: 8 -0.163739823691E+04 -0.19340E-02 -0.26835E-03 2520 0.294E-02 0.313E-01
RMM: 9 -0.163739896670E+04 -0.72980E-03 -0.20260E-03 2550 0.228E-02 0.322E-01
RMM: 10 -0.163739487899E+04 0.40877E-02 -0.13886E-03 2540 0.219E-02 0.184E-01
RMM: 11 -0.163739488854E+04 -0.95498E-05 -0.72099E-04 2487 0.166E-02 0.149E-01
RMM: 12 -0.163739430185E+04 0.58669E-03 -0.23703E-04 2339 0.103E-02 0.526E-02
RMM: 13 -0.163739425261E+04 0.49240E-04 -0.62124E-05 2030 0.527E-03 0.262E-02
RMM: 14 -0.163739424438E+04 0.82323E-05 -0.24074E-05 1574 0.296E-03
3745 T= 1502. E= -.14736376E+04 F= -.16373942E+04 E0= -.16373813E+04 EK= 0.55736E+02 SP= 0.11E+03 SK= 0.22E+00
Information: wavefunction orthogonal band 1210 0.8810
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163697174147E+04 0.42251E+00 -0.13362E+00 2421 0.856E-01 0.619E-01
RMM: 2 -0.163701170404E+04 -0.39963E-01 -0.32341E-01 2905 0.306E-01 0.601E-01
RMM: 3 -0.163746574221E+04 -0.45404E+00 -0.72176E-02 2532 0.147E-01 0.324E+00
RMM: 4 -0.163716991515E+04 0.29583E+00 -0.31337E-02 2465 0.105E-01 0.244E+00
RMM: 5 -0.163704593061E+04 0.12398E+00 -0.14644E-02 2563 0.686E-02 0.127E+00
RMM: 6 -0.163702370636E+04 0.22224E-01 -0.10846E-02 2519 0.582E-02 0.678E-01
RMM: 7 -0.163700630992E+04 0.17396E-01 -0.36278E-03 2451 0.370E-02 0.313E-01
RMM: 8 -0.163700770125E+04 -0.13913E-02 -0.21701E-03 2491 0.276E-02 0.272E-01
RMM: 9 -0.163700858846E+04 -0.88721E-03 -0.20530E-03 2577 0.248E-02 0.258E-01
RMM: 10 -0.163701067884E+04 -0.20904E-02 -0.21198E-03 2652 0.224E-02 0.307E-01
RMM: 11 -0.163700537350E+04 0.53053E-02 -0.12015E-03 2568 0.189E-02 0.103E-01
RMM: 12 -0.163700515265E+04 0.22085E-03 -0.29244E-04 2362 0.112E-02 0.686E-02
RMM: 13 -0.163700508227E+04 0.70372E-04 -0.92428E-05 2247 0.605E-03 0.381E-02
RMM: 14 -0.163700505366E+04 0.28615E-04 -0.25594E-05 1610 0.325E-03 0.158E-02
RMM: 15 -0.163700505197E+04 0.16883E-05 -0.99845E-06 1381 0.193E-03
3746 T= 1472. E= -.14736113E+04 F= -.16370051E+04 E0= -.16369873E+04 EK= 0.54598E+02 SP= 0.11E+03 SK= 0.22E+00
Information: wavefunction orthogonal band 1209 0.8771
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163665501546E+04 0.35004E+00 -0.12934E+00 2420 0.830E-01 0.582E-01
RMM: 2 -0.163675293953E+04 -0.97924E-01 -0.34309E-01 2921 0.305E-01 0.173E+00
RMM: 3 -0.163678881027E+04 -0.35871E-01 -0.50140E-02 2598 0.128E-01 0.200E+00
RMM: 4 -0.163710612270E+04 -0.31731E+00 -0.49841E-02 2523 0.115E-01 0.319E+00
RMM: 5 -0.163676976922E+04 0.33635E+00 -0.25505E-02 2519 0.887E-02 0.110E+00
RMM: 6 -0.163669473601E+04 0.75033E-01 -0.93522E-03 2497 0.576E-02 0.442E-01
RMM: 7 -0.163669229072E+04 0.24453E-02 -0.50156E-03 2520 0.402E-02 0.319E-01
RMM: 8 -0.163669231066E+04 -0.19935E-04 -0.20758E-03 2444 0.285E-02 0.283E-01
RMM: 9 -0.163669509754E+04 -0.27869E-02 -0.20243E-03 2577 0.233E-02 0.317E-01
RMM: 10 -0.163669130315E+04 0.37944E-02 -0.15261E-03 2584 0.203E-02 0.190E-01
RMM: 11 -0.163669014558E+04 0.11576E-02 -0.59141E-04 2460 0.156E-02 0.108E-01
RMM: 12 -0.163668995520E+04 0.19038E-03 -0.21529E-04 2313 0.980E-03 0.651E-02
RMM: 13 -0.163668990642E+04 0.48774E-04 -0.67657E-05 2096 0.546E-03 0.287E-02
RMM: 14 -0.163668989168E+04 0.14740E-04 -0.21991E-05 1550 0.288E-03 0.169E-02
RMM: 15 -0.163668989010E+04 0.15801E-05 -0.91165E-06 1368 0.184E-03
3747 T= 1444. E= -.14735979E+04 F= -.16366899E+04 E0= -.16366701E+04 EK= 0.53561E+02 SP= 0.11E+03 SK= 0.19E+00
Information: wavefunction orthogonal band 1208 0.8857
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163657027060E+04 0.11962E+00 -0.12522E+00 2420 0.813E-01 0.552E-01
RMM: 2 -0.163660329280E+04 -0.33022E-01 -0.33672E-01 2946 0.298E-01 0.381E-01
RMM: 3 -0.163733981151E+04 -0.73652E+00 -0.70676E-02 2562 0.145E-01 0.503E+00
RMM: 4 -0.163668861354E+04 0.65120E+00 -0.33220E-02 2461 0.111E-01 0.153E+00
RMM: 5 -0.163662244317E+04 0.66170E-01 -0.13505E-02 2574 0.703E-02 0.734E-01
RMM: 6 -0.163661291549E+04 0.95277E-02 -0.67460E-03 2488 0.472E-02 0.536E-01
RMM: 7 -0.163660974289E+04 0.31726E-02 -0.32995E-03 2486 0.327E-02 0.424E-01
RMM: 8 -0.163660623872E+04 0.35042E-02 -0.16061E-03 2450 0.249E-02 0.227E-01
RMM: 9 -0.163660685977E+04 -0.62105E-03 -0.10555E-03 2483 0.199E-02 0.211E-01
RMM: 10 -0.163661080450E+04 -0.39447E-02 -0.17573E-03 2737 0.192E-02 0.270E-01
RMM: 11 -0.163660554456E+04 0.52599E-02 -0.10328E-03 2602 0.168E-02 0.100E-01
RMM: 12 -0.163660541342E+04 0.13114E-03 -0.26813E-04 2336 0.106E-02 0.626E-02
RMM: 13 -0.163660534181E+04 0.71614E-04 -0.79153E-05 2176 0.565E-03 0.266E-02
RMM: 14 -0.163660533139E+04 0.10420E-04 -0.29572E-05 1640 0.299E-03 0.165E-02
RMM: 15 -0.163660532829E+04 0.30983E-05 -0.90671E-06 1378 0.176E-03
3748 T= 1423. E= -.14735948E+04 F= -.16366053E+04 E0= -.16365863E+04 EK= 0.52806E+02 SP= 0.11E+03 SK= 0.16E+00
Information: wavefunction orthogonal band 1205 0.8999
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163669502371E+04 -0.89692E-01 -0.13103E+00 2420 0.837E-01 0.619E-01
RMM: 2 -0.163674182374E+04 -0.46800E-01 -0.34903E-01 2923 0.303E-01 0.884E-01
RMM: 3 -0.163716382077E+04 -0.42200E+00 -0.61389E-02 2563 0.140E-01 0.420E+00
RMM: 4 -0.163684769034E+04 0.31613E+00 -0.35280E-02 2553 0.104E-01 0.147E+00
RMM: 5 -0.163679022621E+04 0.57464E-01 -0.13381E-02 2482 0.706E-02 0.107E+00
RMM: 6 -0.163673968685E+04 0.50539E-01 -0.74981E-03 2526 0.469E-02 0.431E-01
RMM: 7 -0.163673297411E+04 0.67127E-02 -0.32245E-03 2459 0.354E-02 0.341E-01
RMM: 8 -0.163673318835E+04 -0.21424E-03 -0.16142E-03 2444 0.257E-02 0.283E-01
RMM: 9 -0.163673503966E+04 -0.18513E-02 -0.16878E-03 2576 0.216E-02 0.350E-01
RMM: 10 -0.163673280102E+04 0.22386E-02 -0.16035E-03 2628 0.213E-02 0.189E-01
RMM: 11 -0.163673196948E+04 0.83155E-03 -0.80314E-04 2530 0.163E-02 0.123E-01
RMM: 12 -0.163673140126E+04 0.56821E-03 -0.26244E-04 2351 0.104E-02 0.578E-02
RMM: 13 -0.163673133349E+04 0.67775E-04 -0.64613E-05 2083 0.553E-03 0.283E-02
RMM: 14 -0.163673132771E+04 0.57740E-05 -0.22824E-05 1562 0.287E-03
3749 T= 1411. E= -.14735937E+04 F= -.16367313E+04 E0= -.16367149E+04 EK= 0.52333E+02 SP= 0.11E+03 SK= 0.13E+00
Information: wavefunction orthogonal band 1198 0.8933
Information: wavefunction orthogonal band 1204 0.8981
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163695698467E+04 -0.22565E+00 -0.13281E+00 2421 0.856E-01 0.697E-01
RMM: 2 -0.163701930243E+04 -0.62318E-01 -0.33377E-01 2917 0.303E-01 0.122E+00
RMM: 3 -0.163738391858E+04 -0.36462E+00 -0.62099E-02 2557 0.140E-01 0.397E+00
RMM: 4 -0.163718669266E+04 0.19723E+00 -0.48019E-02 2570 0.113E-01 0.166E+00
RMM: 5 -0.163711997260E+04 0.66720E-01 -0.20790E-02 2503 0.812E-02 0.166E+00
RMM: 6 -0.163699539082E+04 0.12458E+00 -0.11908E-02 2524 0.600E-02 0.514E-01
RMM: 7 -0.163699462061E+04 0.77021E-03 -0.60313E-03 2534 0.437E-02 0.356E-01
RMM: 8 -0.163700084932E+04 -0.62287E-02 -0.29646E-03 2489 0.305E-02 0.443E-01
RMM: 9 -0.163699311142E+04 0.77379E-02 -0.19689E-03 2504 0.244E-02 0.247E-01
RMM: 10 -0.163699174643E+04 0.13650E-02 -0.10608E-03 2471 0.208E-02 0.142E-01
RMM: 11 -0.163699206575E+04 -0.31932E-03 -0.65198E-04 2475 0.158E-02 0.149E-01
RMM: 12 -0.163699139101E+04 0.67474E-03 -0.26541E-04 2404 0.105E-02 0.602E-02
RMM: 13 -0.163699131062E+04 0.80384E-04 -0.79309E-05 2212 0.588E-03 0.362E-02
RMM: 14 -0.163699129071E+04 0.19917E-04 -0.33100E-05 1640 0.336E-03 0.225E-02
RMM: 15 -0.163699128698E+04 0.37307E-05 -0.11607E-05 1388 0.216E-03
3750 T= 1404. E= -.14735982E+04 F= -.16369913E+04 E0= -.16369780E+04 EK= 0.52069E+02 SP= 0.11E+03 SK= 0.94E-01
Information: wavefunction orthogonal band 1209 0.8884
Information: wavefunction orthogonal band 1210 0.8841
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163726587238E+04 -0.27458E+00 -0.13552E+00 2421 0.872E-01 0.680E-01
RMM: 2 -0.163732451135E+04 -0.58639E-01 -0.32952E-01 2899 0.305E-01 0.918E-01
RMM: 3 -0.163774983815E+04 -0.42533E+00 -0.67059E-02 2542 0.144E-01 0.396E+00
RMM: 4 -0.163807820276E+04 -0.32836E+00 -0.63789E-02 2511 0.134E-01 0.474E+00
RMM: 5 -0.163732833725E+04 0.74987E+00 -0.32047E-02 2486 0.108E-01 0.765E-01
RMM: 6 -0.163731548692E+04 0.12850E-01 -0.13279E-02 2531 0.676E-02 0.526E-01
RMM: 7 -0.163730402789E+04 0.11459E-01 -0.49325E-03 2460 0.415E-02 0.421E-01
RMM: 8 -0.163730169541E+04 0.23325E-02 -0.22930E-03 2464 0.295E-02 0.278E-01
RMM: 9 -0.163730303716E+04 -0.13418E-02 -0.13637E-03 2475 0.224E-02 0.314E-01
RMM: 10 -0.163730306824E+04 -0.31073E-04 -0.16536E-03 2622 0.204E-02 0.297E-01
RMM: 11 -0.163730043122E+04 0.26370E-02 -0.10072E-03 2541 0.189E-02 0.103E-01
RMM: 12 -0.163730030661E+04 0.12460E-03 -0.30282E-04 2397 0.115E-02 0.809E-02
RMM: 13 -0.163730014872E+04 0.15789E-03 -0.98365E-05 2267 0.643E-03 0.330E-02
RMM: 14 -0.163730015005E+04 -0.13244E-05 -0.34838E-05 1657 0.352E-03
3751 T= 1400. E= -.14735952E+04 F= -.16373002E+04 E0= -.16372894E+04 EK= 0.51947E+02 SP= 0.11E+03 SK= 0.64E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163757559689E+04 -0.27545E+00 -0.14022E+00 2421 0.893E-01 0.697E-01
RMM: 2 -0.163769990457E+04 -0.12431E+00 -0.34706E-01 2898 0.311E-01 0.187E+00
RMM: 3 -0.163781814000E+04 -0.11824E+00 -0.60195E-02 2552 0.139E-01 0.288E+00
RMM: 4 -0.163813281103E+04 -0.31467E+00 -0.61207E-02 2607 0.118E-01 0.278E+00
RMM: 5 -0.163771288258E+04 0.41993E+00 -0.36109E-02 2547 0.993E-02 0.174E+00
RMM: 6 -0.163761722087E+04 0.95662E-01 -0.16675E-02 2507 0.740E-02 0.589E-01
RMM: 7 -0.163761448666E+04 0.27342E-02 -0.71328E-03 2546 0.460E-02 0.339E-01
RMM: 8 -0.163761989362E+04 -0.54070E-02 -0.32596E-03 2508 0.310E-02 0.396E-01
RMM: 9 -0.163761445888E+04 0.54347E-02 -0.23003E-03 2534 0.254E-02 0.271E-01
RMM: 10 -0.163761186652E+04 0.25924E-02 -0.12813E-03 2497 0.213E-02 0.184E-01
RMM: 11 -0.163761164765E+04 0.21886E-03 -0.76605E-04 2477 0.177E-02 0.135E-01
RMM: 12 -0.163761132328E+04 0.32437E-03 -0.29379E-04 2398 0.118E-02 0.606E-02
RMM: 13 -0.163761127291E+04 0.50374E-04 -0.91171E-05 2240 0.612E-03 0.452E-02
RMM: 14 -0.163761123707E+04 0.35839E-04 -0.37119E-05 1683 0.377E-03 0.283E-02
RMM: 15 -0.163761122500E+04 0.12069E-04 -0.15704E-05 1412 0.250E-03 0.140E-02
RMM: 16 -0.163761122395E+04 0.10501E-05 -0.69271E-06 1380 0.165E-03
3752 T= 1399. E= -.14735993E+04 F= -.16376112E+04 E0= -.16376027E+04 EK= 0.51905E+02 SP= 0.11E+03 SK= 0.39E-01
Information: wavefunction orthogonal band 1202 0.8956
Information: wavefunction orthogonal band 1204 0.8886
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163782291175E+04 -0.21169E+00 -0.13846E+00 2421 0.896E-01 0.655E-01
RMM: 2 -0.163791064017E+04 -0.87728E-01 -0.33205E-01 2904 0.309E-01 0.154E+00
RMM: 3 -0.163806253556E+04 -0.15190E+00 -0.55929E-02 2569 0.135E-01 0.284E+00
RMM: 4 -0.163788180613E+04 0.18073E+00 -0.22274E-02 2569 0.882E-02 0.682E-01
RMM: 5 -0.163788306125E+04 -0.12551E-02 -0.87622E-03 2531 0.534E-02 0.676E-01
RMM: 6 -0.163788245981E+04 0.60144E-03 -0.54196E-03 2526 0.370E-02 0.773E-01
RMM: 7 -0.163785936475E+04 0.23095E-01 -0.34783E-03 2508 0.338E-02 0.340E-01
RMM: 8 -0.163785921389E+04 0.15085E-03 -0.18850E-03 2485 0.262E-02 0.315E-01
RMM: 9 -0.163786135557E+04 -0.21417E-02 -0.18130E-03 2589 0.226E-02 0.314E-01
RMM: 10 -0.163785922979E+04 0.21258E-02 -0.17164E-03 2624 0.208E-02 0.235E-01
RMM: 11 -0.163785737289E+04 0.18569E-02 -0.74501E-04 2493 0.171E-02 0.105E-01
RMM: 12 -0.163785724220E+04 0.13069E-03 -0.25433E-04 2359 0.107E-02 0.572E-02
RMM: 13 -0.163785719390E+04 0.48294E-04 -0.64999E-05 2115 0.550E-03 0.296E-02
RMM: 14 -0.163785719212E+04 0.17877E-05 -0.22972E-05 1575 0.283E-03
3753 T= 1399. E= -.14736044E+04 F= -.16378572E+04 E0= -.16378508E+04 EK= 0.51884E+02 SP= 0.11E+03 SK= 0.20E-01
Information: wavefunction orthogonal band 1208 0.8916
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163798391358E+04 -0.12672E+00 -0.13132E+00 2421 0.870E-01 0.632E-01
RMM: 2 -0.163801764397E+04 -0.33730E-01 -0.31403E-01 2909 0.304E-01 0.534E-01
RMM: 3 -0.163893706571E+04 -0.91942E+00 -0.81993E-02 2543 0.156E-01 0.590E+00
RMM: 4 -0.163810820138E+04 0.82886E+00 -0.44622E-02 2463 0.125E-01 0.165E+00
RMM: 5 -0.163801841388E+04 0.89788E-01 -0.15876E-02 2466 0.852E-02 0.449E-01
RMM: 6 -0.163802324527E+04 -0.48314E-02 -0.72742E-03 2569 0.475E-02 0.419E-01
RMM: 7 -0.163806031391E+04 -0.37069E-01 -0.62214E-03 2557 0.377E-02 0.996E-01
RMM: 8 -0.163803232129E+04 0.27993E-01 -0.43420E-03 2600 0.321E-02 0.496E-01
RMM: 9 -0.163801729255E+04 0.15029E-01 -0.21851E-03 2535 0.262E-02 0.196E-01
RMM: 10 -0.163801750015E+04 -0.20760E-03 -0.12871E-03 2526 0.202E-02 0.167E-01
RMM: 11 -0.163801700916E+04 0.49098E-03 -0.69706E-04 2495 0.156E-02 0.126E-01
RMM: 12 -0.163801655278E+04 0.45638E-03 -0.28262E-04 2377 0.113E-02 0.713E-02
RMM: 13 -0.163801648457E+04 0.68215E-04 -0.96569E-05 2281 0.644E-03 0.386E-02
RMM: 14 -0.163801647145E+04 0.13119E-04 -0.32235E-05 1654 0.352E-03 0.306E-02
RMM: 15 -0.163801645073E+04 0.20722E-04 -0.13516E-05 1387 0.228E-03 0.141E-02
RMM: 16 -0.163801644914E+04 0.15833E-05 -0.51315E-06 1330 0.141E-03
3754 T= 1398. E= -.14736059E+04 F= -.16380164E+04 E0= -.16380130E+04 EK= 0.51866E+02 SP= 0.11E+03 SK= 0.73E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163813966283E+04 -0.12321E+00 -0.13434E+00 2421 0.857E-01 0.594E-01
RMM: 2 -0.163818222963E+04 -0.42567E-01 -0.34787E-01 2928 0.311E-01 0.528E-01
RMM: 3 -0.163879243743E+04 -0.61021E+00 -0.68688E-02 2560 0.143E-01 0.449E+00
RMM: 4 -0.163837268175E+04 0.41976E+00 -0.40946E-02 2486 0.117E-01 0.222E+00
RMM: 5 -0.163827526847E+04 0.97413E-01 -0.20766E-02 2507 0.843E-02 0.135E+00
RMM: 6 -0.163818498255E+04 0.90286E-01 -0.12286E-02 2528 0.603E-02 0.522E-01
RMM: 7 -0.163817764881E+04 0.73337E-02 -0.48064E-03 2469 0.423E-02 0.342E-01
RMM: 8 -0.163817662026E+04 0.10285E-02 -0.18778E-03 2437 0.274E-02 0.231E-01
RMM: 9 -0.163817649744E+04 0.12282E-03 -0.12622E-03 2465 0.225E-02 0.222E-01
RMM: 10 -0.163818024433E+04 -0.37469E-02 -0.17426E-03 2662 0.214E-02 0.357E-01
RMM: 11 -0.163817621206E+04 0.40323E-02 -0.11708E-03 2612 0.179E-02 0.124E-01
RMM: 12 -0.163817565566E+04 0.55641E-03 -0.32166E-04 2424 0.111E-02 0.649E-02
RMM: 13 -0.163817555356E+04 0.10210E-03 -0.10316E-04 2273 0.632E-03 0.385E-02
RMM: 14 -0.163817551910E+04 0.34459E-04 -0.32076E-05 1646 0.347E-03 0.189E-02
RMM: 15 -0.163817551375E+04 0.53521E-05 -0.11786E-05 1380 0.213E-03
3755 T= 1400. E= -.14736043E+04 F= -.16381755E+04 E0= -.16381758E+04 EK= 0.51939E+02 SP= 0.11E+03 SK= 0.88E-03
Information: wavefunction orthogonal band 1209 0.8944
Information: wavefunction orthogonal band 1210 0.8879
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163842598717E+04 -0.25047E+00 -0.13298E+00 2424 0.838E-01 0.578E-01
RMM: 2 -0.163847492197E+04 -0.48935E-01 -0.35277E-01 2952 0.309E-01 0.649E-01
RMM: 3 -0.163880454216E+04 -0.32962E+00 -0.58575E-02 2569 0.135E-01 0.309E+00
RMM: 4 -0.163879890540E+04 0.56368E-02 -0.41481E-02 2507 0.112E-01 0.345E+00
RMM: 5 -0.163855176420E+04 0.24714E+00 -0.24893E-02 2509 0.894E-02 0.121E+00
RMM: 6 -0.163846853980E+04 0.83224E-01 -0.11459E-02 2500 0.633E-02 0.404E-01
RMM: 7 -0.163846666609E+04 0.18737E-02 -0.52766E-03 2532 0.405E-02 0.394E-01
RMM: 8 -0.163846453351E+04 0.21326E-02 -0.22863E-03 2458 0.294E-02 0.284E-01
RMM: 9 -0.163846851351E+04 -0.39800E-02 -0.22710E-03 2590 0.241E-02 0.381E-01
RMM: 10 -0.163846310791E+04 0.54056E-02 -0.17629E-03 2588 0.221E-02 0.186E-01
RMM: 11 -0.163846240236E+04 0.70555E-03 -0.68094E-04 2456 0.171E-02 0.102E-01
RMM: 12 -0.163846223636E+04 0.16601E-03 -0.23444E-04 2346 0.102E-02 0.576E-02
RMM: 13 -0.163846216322E+04 0.73134E-04 -0.67650E-05 2128 0.546E-03 0.262E-02
RMM: 14 -0.163846215239E+04 0.10829E-04 -0.24341E-05 1566 0.279E-03 0.192E-02
RMM: 15 -0.163846214557E+04 0.68176E-05 -0.91100E-06 1379 0.185E-03
3756 T= 1408. E= -.14736079E+04 F= -.16384621E+04 E0= -.16384674E+04 EK= 0.52219E+02 SP= 0.11E+03 SK= 0.55E-03
Information: wavefunction orthogonal band 1207 0.8685
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163889508508E+04 -0.43293E+00 -0.12557E+00 2424 0.806E-01 0.567E-01
RMM: 2 -0.163894743719E+04 -0.52352E-01 -0.33375E-01 2946 0.301E-01 0.643E-01
RMM: 3 -0.163917149611E+04 -0.22406E+00 -0.56122E-02 2605 0.129E-01 0.227E+00
RMM: 4 -0.163913894642E+04 0.32550E-01 -0.35247E-02 2473 0.105E-01 0.279E+00
RMM: 5 -0.163903708129E+04 0.10187E+00 -0.17795E-02 2519 0.765E-02 0.175E+00
RMM: 6 -0.163893117858E+04 0.10590E+00 -0.91807E-03 2482 0.579E-02 0.346E-01
RMM: 7 -0.163893474283E+04 -0.35643E-02 -0.58367E-03 2597 0.395E-02 0.348E-01
RMM: 8 -0.163893095212E+04 0.37907E-02 -0.21861E-03 2452 0.280E-02 0.219E-01
RMM: 9 -0.163893691229E+04 -0.59602E-02 -0.23837E-03 2610 0.238E-02 0.357E-01
RMM: 10 -0.163892989295E+04 0.70193E-02 -0.15412E-03 2561 0.216E-02 0.149E-01
RMM: 11 -0.163892951508E+04 0.37787E-03 -0.55428E-04 2456 0.152E-02 0.107E-01
RMM: 12 -0.163892932368E+04 0.19140E-03 -0.18721E-04 2307 0.929E-03 0.475E-02
RMM: 13 -0.163892928694E+04 0.36741E-04 -0.50783E-05 1874 0.459E-03 0.202E-02
RMM: 14 -0.163892928300E+04 0.39426E-05 -0.18397E-05 1493 0.252E-03
3757 T= 1422. E= -.14736129E+04 F= -.16389293E+04 E0= -.16389402E+04 EK= 0.52757E+02 SP= 0.11E+03 SK= 0.50E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163948574165E+04 -0.55645E+00 -0.12215E+00 2424 0.786E-01 0.572E-01
RMM: 2 -0.163954972282E+04 -0.63981E-01 -0.34128E-01 2936 0.298E-01 0.821E-01
RMM: 3 -0.163968279893E+04 -0.13308E+00 -0.53095E-02 2588 0.128E-01 0.191E+00
RMM: 4 -0.163972819409E+04 -0.45395E-01 -0.29055E-02 2494 0.957E-02 0.230E+00
RMM: 5 -0.163956356784E+04 0.16463E+00 -0.12250E-02 2524 0.642E-02 0.139E+00
RMM: 6 -0.163952206633E+04 0.41502E-01 -0.71554E-03 2488 0.501E-02 0.299E-01
RMM: 7 -0.163952214705E+04 -0.80717E-04 -0.32379E-03 2522 0.340E-02 0.264E-01
RMM: 8 -0.163952256164E+04 -0.41459E-03 -0.17161E-03 2467 0.253E-02 0.216E-01
RMM: 9 -0.163952479591E+04 -0.22343E-02 -0.17060E-03 2594 0.215E-02 0.279E-01
RMM: 10 -0.163952311906E+04 0.16769E-02 -0.15006E-03 2638 0.191E-02 0.194E-01
RMM: 11 -0.163952097804E+04 0.21410E-02 -0.59919E-04 2477 0.146E-02 0.974E-02
RMM: 12 -0.163952082390E+04 0.15415E-03 -0.17106E-04 2290 0.867E-03 0.499E-02
RMM: 13 -0.163952079128E+04 0.32619E-04 -0.45712E-05 1792 0.442E-03 0.232E-02
RMM: 14 -0.163952078819E+04 0.30832E-05 -0.19044E-05 1519 0.247E-03
3758 T= 1441. E= -.14736371E+04 F= -.16395208E+04 E0= -.16395358E+04 EK= 0.53471E+02 SP= 0.11E+03 SK= 0.12E-01
Information: wavefunction orthogonal band 1203 0.8894
Information: wavefunction orthogonal band 1206 0.8894
Information: wavefunction orthogonal band 1209 0.8909
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163996233216E+04 -0.44154E+00 -0.12212E+00 2422 0.791E-01 0.573E-01
RMM: 2 -0.164000112315E+04 -0.38791E-01 -0.32124E-01 2923 0.296E-01 0.530E-01
RMM: 3 -0.164052098047E+04 -0.51986E+00 -0.66040E-02 2575 0.138E-01 0.395E+00
RMM: 4 -0.164025029300E+04 0.27069E+00 -0.37203E-02 2469 0.111E-01 0.238E+00
RMM: 5 -0.164002252487E+04 0.22777E+00 -0.15381E-02 2487 0.763E-02 0.108E+00
RMM: 6 -0.164000003639E+04 0.22488E-01 -0.82887E-03 2499 0.530E-02 0.416E-01
RMM: 7 -0.163999866248E+04 0.13739E-02 -0.44942E-03 2542 0.364E-02 0.324E-01
RMM: 8 -0.163999812655E+04 0.53593E-03 -0.22258E-03 2482 0.271E-02 0.250E-01
RMM: 9 -0.164000059916E+04 -0.24726E-02 -0.19719E-03 2585 0.223E-02 0.326E-01
RMM: 10 -0.163999669720E+04 0.39020E-02 -0.13139E-03 2557 0.194E-02 0.191E-01
RMM: 11 -0.163999573296E+04 0.96424E-03 -0.65122E-04 2485 0.161E-02 0.109E-01
RMM: 12 -0.163999553539E+04 0.19756E-03 -0.22112E-04 2361 0.985E-03 0.602E-02
RMM: 13 -0.163999545305E+04 0.82340E-04 -0.67018E-05 2151 0.541E-03 0.247E-02
RMM: 14 -0.163999544931E+04 0.37465E-05 -0.24987E-05 1574 0.282E-03
3759 T= 1459. E= -.14736577E+04 F= -.16399954E+04 E0= -.16400113E+04 EK= 0.54124E+02 SP= 0.11E+03 SK= 0.18E-01
Information: wavefunction orthogonal band 1201 0.8984
Information: wavefunction orthogonal band 1210 0.8921
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164012240436E+04 -0.12695E+00 -0.12134E+00 2421 0.794E-01 0.591E-01
RMM: 2 -0.164017490602E+04 -0.52502E-01 -0.30939E-01 2904 0.295E-01 0.817E-01
RMM: 3 -0.164047898119E+04 -0.30408E+00 -0.57121E-02 2610 0.131E-01 0.341E+00
RMM: 4 -0.164024810350E+04 0.23088E+00 -0.33428E-02 2496 0.103E-01 0.129E+00
RMM: 5 -0.164026657563E+04 -0.18472E-01 -0.16600E-02 2507 0.717E-02 0.153E+00
RMM: 6 -0.164016164927E+04 0.10493E+00 -0.89708E-03 2499 0.525E-02 0.560E-01
RMM: 7 -0.164015643911E+04 0.52102E-02 -0.45781E-03 2510 0.391E-02 0.299E-01
RMM: 8 -0.164015586640E+04 0.57271E-03 -0.19184E-03 2465 0.273E-02 0.260E-01
RMM: 9 -0.164015830841E+04 -0.24420E-02 -0.17540E-03 2571 0.224E-02 0.299E-01
RMM: 10 -0.164015716845E+04 0.11400E-02 -0.16542E-03 2619 0.203E-02 0.280E-01
RMM: 11 -0.164015453617E+04 0.26323E-02 -0.85758E-04 2522 0.175E-02 0.106E-01
RMM: 12 -0.164015429546E+04 0.24071E-03 -0.26349E-04 2424 0.105E-02 0.548E-02
RMM: 13 -0.164015422502E+04 0.70446E-04 -0.80891E-05 2236 0.574E-03 0.290E-02
RMM: 14 -0.164015420439E+04 0.20625E-04 -0.29422E-05 1612 0.311E-03 0.199E-02
RMM: 15 -0.164015419765E+04 0.67422E-05 -0.10430E-05 1380 0.200E-03
3760 T= 1470. E= -.14736630E+04 F= -.16401542E+04 E0= -.16401689E+04 EK= 0.54516E+02 SP= 0.11E+03 SK= 0.24E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163995421126E+04 0.19999E+00 -0.12318E+00 2422 0.805E-01 0.586E-01
RMM: 2 -0.164002595179E+04 -0.71741E-01 -0.29983E-01 2889 0.298E-01 0.961E-01
RMM: 3 -0.164018432134E+04 -0.15837E+00 -0.53155E-02 2627 0.127E-01 0.268E+00
RMM: 4 -0.164021308865E+04 -0.28767E-01 -0.41886E-02 2508 0.110E-01 0.248E+00
RMM: 5 -0.164017382457E+04 0.39264E-01 -0.29716E-02 2548 0.896E-02 0.186E+00
RMM: 6 -0.163998861643E+04 0.18521E+00 -0.13559E-02 2502 0.667E-02 0.426E-01
RMM: 7 -0.163998668407E+04 0.19324E-02 -0.56187E-03 2534 0.424E-02 0.289E-01
RMM: 8 -0.163999181350E+04 -0.51294E-02 -0.27865E-03 2481 0.300E-02 0.425E-01
RMM: 9 -0.163998745651E+04 0.43570E-02 -0.21241E-03 2530 0.252E-02 0.304E-01
RMM: 10 -0.163998577545E+04 0.16811E-02 -0.14283E-03 2528 0.227E-02 0.201E-01
RMM: 11 -0.163998505341E+04 0.72203E-03 -0.60395E-04 2446 0.162E-02 0.924E-02
RMM: 12 -0.163998491941E+04 0.13400E-03 -0.22679E-04 2376 0.950E-03 0.636E-02
RMM: 13 -0.163998476260E+04 0.15681E-03 -0.74103E-05 2215 0.546E-03 0.326E-02
RMM: 14 -0.163998473657E+04 0.26034E-04 -0.26648E-05 1602 0.313E-03 0.197E-02
RMM: 15 -0.163998473362E+04 0.29476E-05 -0.11417E-05 1378 0.214E-03
3761 T= 1473. E= -.14736483E+04 F= -.16399847E+04 E0= -.16399983E+04 EK= 0.54627E+02 SP= 0.11E+03 SK= 0.29E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163966065508E+04 0.32408E+00 -0.12713E+00 2423 0.816E-01 0.573E-01
RMM: 2 -0.163969048270E+04 -0.29828E-01 -0.30957E-01 2905 0.301E-01 0.416E-01
RMM: 3 -0.163985105311E+04 -0.16057E+00 -0.59316E-02 2557 0.141E-01 0.287E+00
RMM: 4 -0.163989548033E+04 -0.44427E-01 -0.28875E-02 2531 0.960E-02 0.212E+00
RMM: 5 -0.163970199889E+04 0.19348E+00 -0.13951E-02 2521 0.699E-02 0.549E-01
RMM: 6 -0.163975676556E+04 -0.54767E-01 -0.82950E-03 2548 0.473E-02 0.115E+00
RMM: 7 -0.163969344837E+04 0.63317E-01 -0.38840E-03 2485 0.364E-02 0.293E-01
RMM: 8 -0.163969396876E+04 -0.52039E-03 -0.19070E-03 2463 0.274E-02 0.238E-01
RMM: 9 -0.163969882586E+04 -0.48571E-02 -0.23545E-03 2659 0.238E-02 0.391E-01
RMM: 10 -0.163969341161E+04 0.54143E-02 -0.12932E-03 2551 0.197E-02 0.199E-01
RMM: 11 -0.163969281361E+04 0.59800E-03 -0.79687E-04 2531 0.168E-02 0.101E-01
RMM: 12 -0.163969259254E+04 0.22107E-03 -0.27133E-04 2399 0.105E-02 0.605E-02
RMM: 13 -0.163969245743E+04 0.13511E-03 -0.68693E-05 2144 0.549E-03 0.283E-02
RMM: 14 -0.163969245009E+04 0.73399E-05 -0.24344E-05 1580 0.282E-03
3762 T= 1473. E= -.14736280E+04 F= -.16396925E+04 E0= -.16397060E+04 EK= 0.54647E+02 SP= 0.11E+03 SK= 0.35E-01
Information: wavefunction orthogonal band 1210 0.8813
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163951801361E+04 0.17444E+00 -0.12477E+00 2421 0.805E-01 0.561E-01
RMM: 2 -0.163960804149E+04 -0.90028E-01 -0.32060E-01 2914 0.299E-01 0.154E+00
RMM: 3 -0.163963431001E+04 -0.26269E-01 -0.47867E-02 2609 0.125E-01 0.176E+00
RMM: 4 -0.163964645371E+04 -0.12144E-01 -0.21449E-02 2532 0.846E-02 0.156E+00
RMM: 5 -0.163956724391E+04 0.79210E-01 -0.90921E-03 2490 0.551E-02 0.603E-01
RMM: 6 -0.163955627400E+04 0.10970E-01 -0.48321E-03 2479 0.420E-02 0.394E-01
RMM: 7 -0.163955937105E+04 -0.30970E-02 -0.44385E-03 2623 0.314E-02 0.443E-01
RMM: 8 -0.163955332392E+04 0.60471E-02 -0.34888E-03 2626 0.298E-02 0.293E-01
RMM: 9 -0.163955161260E+04 0.17113E-02 -0.13656E-03 2472 0.230E-02 0.171E-01
RMM: 10 -0.163955313948E+04 -0.15269E-02 -0.10876E-03 2554 0.175E-02 0.230E-01
RMM: 11 -0.163955129548E+04 0.18440E-02 -0.71607E-04 2535 0.141E-02 0.119E-01
RMM: 12 -0.163955060808E+04 0.68741E-03 -0.18723E-04 2323 0.866E-03 0.459E-02
RMM: 13 -0.163955055185E+04 0.56229E-04 -0.45771E-05 1805 0.447E-03 0.229E-02
RMM: 14 -0.163955054561E+04 0.62414E-05 -0.17051E-05 1481 0.236E-03
3763 T= 1478. E= -.14736312E+04 F= -.16395505E+04 E0= -.16395656E+04 EK= 0.54818E+02 SP= 0.11E+03 SK= 0.40E-01
Information: wavefunction orthogonal band 1208 0.8939
Information: wavefunction orthogonal band 1209 0.8901
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163955269967E+04 -0.21478E-02 -0.11858E+00 2421 0.787E-01 0.547E-01
RMM: 2 -0.163977620735E+04 -0.22351E+00 -0.32056E-01 2905 0.294E-01 0.265E+00
RMM: 3 -0.163961635539E+04 0.15985E+00 -0.50740E-02 2555 0.130E-01 0.115E+00
RMM: 4 -0.163958869619E+04 0.27659E-01 -0.16919E-02 2662 0.776E-02 0.434E-01
RMM: 5 -0.163960911183E+04 -0.20416E-01 -0.74719E-03 2587 0.461E-02 0.631E-01
RMM: 6 -0.163961009039E+04 -0.97856E-03 -0.40340E-03 2502 0.325E-02 0.778E-01
RMM: 7 -0.163958721539E+04 0.22875E-01 -0.34980E-03 2558 0.316E-02 0.339E-01
RMM: 8 -0.163958629218E+04 0.92321E-03 -0.23955E-03 2551 0.281E-02 0.228E-01
RMM: 9 -0.163958696683E+04 -0.67465E-03 -0.15485E-03 2536 0.215E-02 0.237E-01
RMM: 10 -0.163958589495E+04 0.10719E-02 -0.84254E-04 2507 0.154E-02 0.208E-01
RMM: 11 -0.163958441376E+04 0.14812E-02 -0.38017E-04 2378 0.125E-02 0.879E-02
RMM: 12 -0.163958431169E+04 0.10207E-03 -0.13726E-04 2304 0.758E-03 0.480E-02
RMM: 13 -0.163958426630E+04 0.45384E-04 -0.41247E-05 1792 0.425E-03 0.200E-02
RMM: 14 -0.163958426528E+04 0.10235E-05 -0.16304E-05 1441 0.239E-03
3764 T= 1487. E= -.14736515E+04 F= -.16395843E+04 E0= -.16396028E+04 EK= 0.55169E+02 SP= 0.11E+03 SK= 0.44E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163952382819E+04 0.60438E-01 -0.11634E+00 2422 0.774E-01 0.566E-01
RMM: 2 -0.163966506776E+04 -0.14124E+00 -0.32466E-01 2910 0.291E-01 0.172E+00
RMM: 3 -0.163962860820E+04 0.36460E-01 -0.48456E-02 2593 0.125E-01 0.174E+00
RMM: 4 -0.163970818785E+04 -0.79580E-01 -0.42486E-02 2582 0.103E-01 0.149E+00
RMM: 5 -0.163975171363E+04 -0.43526E-01 -0.25042E-02 2530 0.810E-02 0.198E+00
RMM: 6 -0.163956010682E+04 0.19161E+00 -0.12667E-02 2518 0.621E-02 0.440E-01
RMM: 7 -0.163955786488E+04 0.22419E-02 -0.52137E-03 2528 0.416E-02 0.284E-01
RMM: 8 -0.163955750125E+04 0.36364E-03 -0.18593E-03 2447 0.262E-02 0.240E-01
RMM: 9 -0.163956163591E+04 -0.41347E-02 -0.19682E-03 2580 0.228E-02 0.380E-01
RMM: 10 -0.163955632602E+04 0.53099E-02 -0.11932E-03 2526 0.199E-02 0.146E-01
RMM: 11 -0.163955623100E+04 0.95015E-04 -0.48795E-04 2447 0.143E-02 0.107E-01
RMM: 12 -0.163955604448E+04 0.18652E-03 -0.18604E-04 2310 0.914E-03 0.468E-02
RMM: 13 -0.163955602632E+04 0.18158E-04 -0.75387E-05 2132 0.506E-03 0.363E-02
RMM: 14 -0.163955598925E+04 0.37071E-04 -0.25576E-05 1593 0.302E-03 0.174E-02
RMM: 15 -0.163955598368E+04 0.55723E-05 -0.94221E-06 1380 0.192E-03
3765 T= 1495. E= -.14736710E+04 F= -.16395560E+04 E0= -.16395789E+04 EK= 0.55473E+02 SP= 0.11E+03 SK= 0.46E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163914480632E+04 0.41118E+00 -0.12526E+00 2421 0.799E-01 0.577E-01
RMM: 2 -0.163922273714E+04 -0.77931E-01 -0.34033E-01 2921 0.302E-01 0.105E+00
RMM: 3 -0.163933146059E+04 -0.10872E+00 -0.51387E-02 2615 0.127E-01 0.233E+00
RMM: 4 -0.163947948920E+04 -0.14803E+00 -0.41827E-02 2540 0.106E-01 0.252E+00
RMM: 5 -0.163927898380E+04 0.20051E+00 -0.24634E-02 2520 0.850E-02 0.146E+00
RMM: 6 -0.163918191394E+04 0.97070E-01 -0.11539E-02 2501 0.625E-02 0.348E-01
RMM: 7 -0.163918091686E+04 0.99709E-03 -0.39645E-03 2514 0.378E-02 0.282E-01
RMM: 8 -0.163918085100E+04 0.65853E-04 -0.18263E-03 2459 0.254E-02 0.238E-01
RMM: 9 -0.163917998976E+04 0.86125E-03 -0.10721E-03 2461 0.207E-02 0.171E-01
RMM: 10 -0.163918167718E+04 -0.16874E-02 -0.10664E-03 2577 0.180E-02 0.240E-01
RMM: 11 -0.163918031709E+04 0.13601E-02 -0.66205E-04 2538 0.133E-02 0.134E-01
RMM: 12 -0.163917953342E+04 0.78367E-03 -0.22879E-04 2378 0.942E-03 0.548E-02
RMM: 13 -0.163917944902E+04 0.84396E-04 -0.66790E-05 2116 0.534E-03 0.224E-02
RMM: 14 -0.163917944824E+04 0.77931E-06 -0.25213E-05 1575 0.285E-03
3766 T= 1495. E= -.14736699E+04 F= -.16391794E+04 E0= -.16392048E+04 EK= 0.55455E+02 SP= 0.11E+03 SK= 0.47E-01
Information: wavefunction orthogonal band 1205 0.8997
Information: wavefunction orthogonal band 1210 0.8922
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163835506531E+04 0.82438E+00 -0.13223E+00 2421 0.825E-01 0.615E-01
RMM: 2 -0.163844212820E+04 -0.87063E-01 -0.34204E-01 2911 0.311E-01 0.120E+00
RMM: 3 -0.163853398599E+04 -0.91858E-01 -0.53512E-02 2604 0.130E-01 0.227E+00
RMM: 4 -0.163886076289E+04 -0.32678E+00 -0.48307E-02 2543 0.112E-01 0.316E+00
RMM: 5 -0.163845172230E+04 0.40904E+00 -0.27318E-02 2518 0.912E-02 0.125E+00
RMM: 6 -0.163839318459E+04 0.58538E-01 -0.11193E-02 2489 0.631E-02 0.322E-01
RMM: 7 -0.163839276816E+04 0.41642E-03 -0.40407E-03 2481 0.382E-02 0.329E-01
RMM: 8 -0.163839108479E+04 0.16834E-02 -0.20767E-03 2476 0.270E-02 0.202E-01
RMM: 9 -0.163839078481E+04 0.29997E-03 -0.10861E-03 2452 0.209E-02 0.160E-01
RMM: 10 -0.163839133394E+04 -0.54912E-03 -0.77907E-04 2512 0.165E-02 0.165E-01
RMM: 11 -0.163839171503E+04 -0.38110E-03 -0.56010E-04 2536 0.122E-02 0.166E-01
RMM: 12 -0.163839033772E+04 0.13773E-02 -0.21499E-04 2361 0.851E-03 0.520E-02
RMM: 13 -0.163839029378E+04 0.43941E-04 -0.66159E-05 2068 0.505E-03 0.200E-02
RMM: 14 -0.163839028730E+04 0.64865E-05 -0.26706E-05 1588 0.273E-03
3767 T= 1484. E= -.14736478E+04 F= -.16383903E+04 E0= -.16384137E+04 EK= 0.55048E+02 SP= 0.11E+03 SK= 0.50E-01
Information: wavefunction orthogonal band 1208 0.8988
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163739881592E+04 0.99148E+00 -0.13497E+00 2421 0.827E-01 0.604E-01
RMM: 2 -0.163746829573E+04 -0.69480E-01 -0.35253E-01 2925 0.314E-01 0.121E+00
RMM: 3 -0.163763849591E+04 -0.17020E+00 -0.55915E-02 2603 0.133E-01 0.271E+00
RMM: 4 -0.163751092157E+04 0.12757E+00 -0.31210E-02 2602 0.941E-02 0.995E-01
RMM: 5 -0.163751237667E+04 -0.14551E-02 -0.13298E-02 2511 0.629E-02 0.130E+00
RMM: 6 -0.163744435498E+04 0.68022E-01 -0.79370E-03 2524 0.470E-02 0.539E-01
RMM: 7 -0.163743774548E+04 0.66095E-02 -0.40594E-03 2485 0.384E-02 0.306E-01
RMM: 8 -0.163743743739E+04 0.30810E-03 -0.15859E-03 2433 0.256E-02 0.252E-01
RMM: 9 -0.163743918843E+04 -0.17510E-02 -0.16621E-03 2559 0.232E-02 0.349E-01
RMM: 10 -0.163743772412E+04 0.14643E-02 -0.14082E-03 2598 0.193E-02 0.214E-01
RMM: 11 -0.163743585717E+04 0.18670E-02 -0.60577E-04 2490 0.148E-02 0.823E-02
RMM: 12 -0.163743571671E+04 0.14046E-03 -0.19414E-04 2345 0.857E-03 0.509E-02
RMM: 13 -0.163743560398E+04 0.11274E-03 -0.58049E-05 1977 0.459E-03 0.274E-02
RMM: 14 -0.163743558732E+04 0.16655E-04 -0.18675E-05 1503 0.266E-03 0.155E-02
RMM: 15 -0.163743558514E+04 0.21864E-05 -0.79222E-06 1374 0.175E-03
3768 T= 1469. E= -.14736126E+04 F= -.16374356E+04 E0= -.16374539E+04 EK= 0.54500E+02 SP= 0.11E+03 SK= 0.56E-01
Information: wavefunction orthogonal band 1202 0.8903
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163666110525E+04 0.77448E+00 -0.13267E+00 2422 0.809E-01 0.541E-01
RMM: 2 -0.163674730746E+04 -0.86202E-01 -0.37796E-01 2936 0.312E-01 0.112E+00
RMM: 3 -0.163684272617E+04 -0.95419E-01 -0.53454E-02 2661 0.128E-01 0.234E+00
RMM: 4 -0.163680650811E+04 0.36218E-01 -0.38165E-02 2534 0.102E-01 0.132E+00
RMM: 5 -0.163673261108E+04 0.73897E-01 -0.14546E-02 2461 0.729E-02 0.877E-01
RMM: 6 -0.163671953009E+04 0.13081E-01 -0.62012E-03 2558 0.412E-02 0.667E-01
RMM: 7 -0.163670236686E+04 0.17163E-01 -0.40646E-03 2521 0.352E-02 0.281E-01
RMM: 8 -0.163670691269E+04 -0.45458E-02 -0.25131E-03 2533 0.276E-02 0.445E-01
RMM: 9 -0.163670246262E+04 0.44501E-02 -0.19753E-03 2563 0.239E-02 0.244E-01
RMM: 10 -0.163670122107E+04 0.12416E-02 -0.10981E-03 2515 0.198E-02 0.184E-01
RMM: 11 -0.163670058280E+04 0.63827E-03 -0.50865E-04 2465 0.143E-02 0.861E-02
RMM: 12 -0.163670040236E+04 0.18044E-03 -0.16580E-04 2329 0.832E-03 0.492E-02
RMM: 13 -0.163670034430E+04 0.58059E-04 -0.55892E-05 1961 0.472E-03 0.306E-02
RMM: 14 -0.163670032458E+04 0.19718E-04 -0.19473E-05 1500 0.272E-03 0.140E-02
RMM: 15 -0.163670032326E+04 0.13185E-05 -0.78778E-06 1373 0.174E-03
3769 T= 1461. E= -.14735912E+04 F= -.16367003E+04 E0= -.16367146E+04 EK= 0.54182E+02 SP= 0.11E+03 SK= 0.65E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163641514508E+04 0.28518E+00 -0.13383E+00 2424 0.799E-01 0.535E-01
RMM: 2 -0.163645976689E+04 -0.44622E-01 -0.40234E-01 2967 0.310E-01 0.401E-01
RMM: 3 -0.163694171740E+04 -0.48195E+00 -0.72659E-02 2643 0.141E-01 0.331E+00
RMM: 4 -0.163658256319E+04 0.35915E+00 -0.34192E-02 2495 0.105E-01 0.219E+00
RMM: 5 -0.163662696057E+04 -0.44397E-01 -0.23498E-02 2534 0.841E-02 0.194E+00
RMM: 6 -0.163645908426E+04 0.16788E+00 -0.10088E-02 2490 0.585E-02 0.333E-01
RMM: 7 -0.163645984796E+04 -0.76371E-03 -0.57749E-03 2599 0.401E-02 0.332E-01
RMM: 8 -0.163645803140E+04 0.18166E-02 -0.17487E-03 2438 0.260E-02 0.211E-01
RMM: 9 -0.163646164558E+04 -0.36142E-02 -0.15295E-03 2545 0.204E-02 0.343E-01
RMM: 10 -0.163645763150E+04 0.40141E-02 -0.13050E-03 2586 0.197E-02 0.158E-01
RMM: 11 -0.163645715000E+04 0.48150E-03 -0.51164E-04 2453 0.145E-02 0.875E-02
RMM: 12 -0.163645702108E+04 0.12892E-03 -0.18531E-04 2348 0.867E-03 0.586E-02
RMM: 13 -0.163645690830E+04 0.11278E-03 -0.60987E-05 2073 0.489E-03 0.236E-02
RMM: 14 -0.163645689844E+04 0.98533E-05 -0.22093E-05 1536 0.274E-03
3770 T= 1466. E= -.14735856E+04 F= -.16364569E+04 E0= -.16364705E+04 EK= 0.54376E+02 SP= 0.11E+03 SK= 0.76E-01
Information: wavefunction orthogonal band 1206 0.8840
Information: wavefunction orthogonal band 1207 0.8763
Information: wavefunction orthogonal band 1210 0.8905
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163674240860E+04 -0.28550E+00 -0.12880E+00 2425 0.792E-01 0.579E-01
RMM: 2 -0.163678632274E+04 -0.43914E-01 -0.37685E-01 2958 0.303E-01 0.565E-01
RMM: 3 -0.163716415319E+04 -0.37783E+00 -0.67652E-02 2552 0.144E-01 0.301E+00
RMM: 4 -0.163690614699E+04 0.25801E+00 -0.38198E-02 2484 0.108E-01 0.145E+00
RMM: 5 -0.163698363706E+04 -0.77490E-01 -0.21016E-02 2576 0.786E-02 0.269E+00
RMM: 6 -0.163678691161E+04 0.19673E+00 -0.10619E-02 2485 0.598E-02 0.587E-01
RMM: 7 -0.163678240414E+04 0.45075E-02 -0.48942E-03 2491 0.448E-02 0.273E-01
RMM: 8 -0.163678626767E+04 -0.38635E-02 -0.23544E-03 2520 0.271E-02 0.378E-01
RMM: 9 -0.163678333441E+04 0.29333E-02 -0.16080E-03 2533 0.213E-02 0.238E-01
RMM: 10 -0.163678189830E+04 0.14361E-02 -0.10878E-03 2529 0.197E-02 0.174E-01
RMM: 11 -0.163678166809E+04 0.23022E-03 -0.58766E-04 2497 0.153E-02 0.103E-01
RMM: 12 -0.163678139131E+04 0.27678E-03 -0.21225E-04 2343 0.945E-03 0.567E-02
RMM: 13 -0.163678133436E+04 0.56950E-04 -0.59559E-05 2014 0.516E-03 0.212E-02
RMM: 14 -0.163678132928E+04 0.50864E-05 -0.19338E-05 1495 0.265E-03
3771 T= 1487. E= -.14736053E+04 F= -.16367813E+04 E0= -.16367964E+04 EK= 0.55146E+02 SP= 0.11E+03 SK= 0.84E-01
Information: wavefunction orthogonal band 1204 0.8932
Information: wavefunction orthogonal band 1208 0.8861
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163744720534E+04 -0.66587E+00 -0.12257E+00 2422 0.782E-01 0.578E-01
RMM: 2 -0.163751006086E+04 -0.62856E-01 -0.35677E-01 2955 0.297E-01 0.925E-01
RMM: 3 -0.163771112425E+04 -0.20106E+00 -0.52803E-02 2592 0.128E-01 0.269E+00
RMM: 4 -0.163778524682E+04 -0.74123E-01 -0.44534E-02 2604 0.104E-01 0.227E+00
RMM: 5 -0.163758603919E+04 0.19921E+00 -0.24208E-02 2518 0.836E-02 0.179E+00
RMM: 6 -0.163748889247E+04 0.97147E-01 -0.14730E-02 2526 0.681E-02 0.514E-01
RMM: 7 -0.163748532722E+04 0.35653E-02 -0.56845E-03 2548 0.415E-02 0.272E-01
RMM: 8 -0.163748451229E+04 0.81493E-03 -0.16663E-03 2453 0.256E-02 0.218E-01
RMM: 9 -0.163748438042E+04 0.13187E-03 -0.10845E-03 2457 0.211E-02 0.187E-01
RMM: 10 -0.163748890169E+04 -0.45213E-02 -0.15485E-03 2672 0.194E-02 0.308E-01
RMM: 11 -0.163748434421E+04 0.45575E-02 -0.10401E-03 2610 0.167E-02 0.135E-01
RMM: 12 -0.163748369419E+04 0.65002E-03 -0.31533E-04 2400 0.112E-02 0.534E-02
RMM: 13 -0.163748364284E+04 0.51357E-04 -0.73669E-05 2131 0.570E-03 0.319E-02
RMM: 14 -0.163748362807E+04 0.14766E-04 -0.29331E-05 1622 0.312E-03 0.170E-02
RMM: 15 -0.163748362584E+04 0.22278E-05 -0.96448E-06 1377 0.193E-03
3772 T= 1518. E= -.14736343E+04 F= -.16374836E+04 E0= -.16374986E+04 EK= 0.56306E+02 SP= 0.11E+03 SK= 0.83E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163821870939E+04 -0.73508E+00 -0.12642E+00 2424 0.788E-01 0.604E-01
RMM: 2 -0.163827217563E+04 -0.53466E-01 -0.37891E-01 2952 0.304E-01 0.760E-01
RMM: 3 -0.163862091726E+04 -0.34874E+00 -0.62420E-02 2580 0.138E-01 0.320E+00
RMM: 4 -0.163859373333E+04 0.27184E-01 -0.44023E-02 2546 0.110E-01 0.264E+00
RMM: 5 -0.163831500920E+04 0.27872E+00 -0.19007E-02 2501 0.808E-02 0.137E+00
RMM: 6 -0.163826425269E+04 0.50757E-01 -0.12254E-02 2514 0.620E-02 0.505E-01
RMM: 7 -0.163825986199E+04 0.43907E-02 -0.50581E-03 2521 0.407E-02 0.330E-01
RMM: 8 -0.163825896757E+04 0.89441E-03 -0.21048E-03 2457 0.280E-02 0.245E-01
RMM: 9 -0.163826494080E+04 -0.59732E-02 -0.23511E-03 2609 0.245E-02 0.397E-01
RMM: 10 -0.163825814790E+04 0.67929E-02 -0.14606E-03 2575 0.205E-02 0.188E-01
RMM: 11 -0.163825785044E+04 0.29746E-03 -0.72236E-04 2496 0.169E-02 0.114E-01
RMM: 12 -0.163825758009E+04 0.27035E-03 -0.28117E-04 2411 0.108E-02 0.599E-02
RMM: 13 -0.163825744569E+04 0.13439E-03 -0.76515E-05 2202 0.578E-03 0.297E-02
RMM: 14 -0.163825743102E+04 0.14678E-04 -0.23235E-05 1563 0.299E-03 0.176E-02
RMM: 15 -0.163825742939E+04 0.16233E-05 -0.99584E-06 1376 0.195E-03
3773 T= 1551. E= -.14736541E+04 F= -.16382574E+04 E0= -.16382682E+04 EK= 0.57540E+02 SP= 0.11E+03 SK= 0.72E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163877820628E+04 -0.52078E+00 -0.13405E+00 2426 0.795E-01 0.591E-01
RMM: 2 -0.163881994386E+04 -0.41738E-01 -0.40485E-01 2955 0.314E-01 0.457E-01
RMM: 3 -0.163944656130E+04 -0.62662E+00 -0.80763E-02 2557 0.155E-01 0.411E+00
RMM: 4 -0.163890212440E+04 0.54444E+00 -0.35275E-02 2461 0.112E-01 0.197E+00
RMM: 5 -0.163887573573E+04 0.26389E-01 -0.16485E-02 2586 0.727E-02 0.118E+00
RMM: 6 -0.163883033805E+04 0.45398E-01 -0.75988E-03 2500 0.508E-02 0.466E-01
RMM: 7 -0.163882565551E+04 0.46825E-02 -0.48388E-03 2598 0.356E-02 0.363E-01
RMM: 8 -0.163882149952E+04 0.41560E-02 -0.23071E-03 2503 0.266E-02 0.221E-01
RMM: 9 -0.163882248907E+04 -0.98955E-03 -0.13378E-03 2490 0.220E-02 0.235E-01
RMM: 10 -0.163882403861E+04 -0.15495E-02 -0.15894E-03 2634 0.196E-02 0.287E-01
RMM: 11 -0.163882061288E+04 0.34257E-02 -0.98084E-04 2578 0.174E-02 0.135E-01
RMM: 12 -0.163882015437E+04 0.45852E-03 -0.29085E-04 2370 0.110E-02 0.597E-02
RMM: 13 -0.163882008465E+04 0.69719E-04 -0.76429E-05 2177 0.587E-03 0.257E-02
RMM: 14 -0.163882008011E+04 0.45410E-05 -0.25397E-05 1590 0.288E-03
3774 T= 1577. E= -.14736797E+04 F= -.16388201E+04 E0= -.16388232E+04 EK= 0.58518E+02 SP= 0.11E+03 SK= 0.55E-01
Information: wavefunction orthogonal band 1209 0.8885
Information: wavefunction orthogonal band 1210 0.8961
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163886842616E+04 -0.48342E-01 -0.13443E+00 2423 0.802E-01 0.555E-01
RMM: 2 -0.163891768019E+04 -0.49254E-01 -0.38890E-01 2941 0.318E-01 0.644E-01
RMM: 3 -0.163930959667E+04 -0.39192E+00 -0.65174E-02 2607 0.139E-01 0.368E+00
RMM: 4 -0.163909211070E+04 0.21749E+00 -0.35379E-02 2503 0.107E-01 0.182E+00
RMM: 5 -0.163901191753E+04 0.80193E-01 -0.19510E-02 2516 0.774E-02 0.204E+00
RMM: 6 -0.163891087651E+04 0.10104E+00 -0.11561E-02 2511 0.624E-02 0.354E-01
RMM: 7 -0.163890980620E+04 0.10703E-02 -0.35808E-03 2469 0.390E-02 0.285E-01
RMM: 8 -0.163891169042E+04 -0.18842E-02 -0.19674E-03 2496 0.261E-02 0.280E-01
RMM: 9 -0.163891328236E+04 -0.15919E-02 -0.17693E-03 2580 0.212E-02 0.286E-01
RMM: 10 -0.163890960234E+04 0.36800E-02 -0.12791E-03 2564 0.200E-02 0.171E-01
RMM: 11 -0.163890934496E+04 0.25739E-03 -0.57719E-04 2473 0.153E-02 0.102E-01
RMM: 12 -0.163890909349E+04 0.25147E-03 -0.22560E-04 2380 0.930E-03 0.644E-02
RMM: 13 -0.163890894667E+04 0.14681E-03 -0.67921E-05 2174 0.535E-03 0.253E-02
RMM: 14 -0.163890893563E+04 0.11042E-04 -0.21108E-05 1516 0.283E-03 0.174E-02
RMM: 15 -0.163890893320E+04 0.24352E-05 -0.90867E-06 1378 0.186E-03
3775 T= 1590. E= -.14736868E+04 F= -.16389089E+04 E0= -.16389055E+04 EK= 0.58971E+02 SP= 0.11E+03 SK= 0.35E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163843606775E+04 0.47287E+00 -0.14271E+00 2422 0.826E-01 0.561E-01
RMM: 2 -0.163855172006E+04 -0.11565E+00 -0.41035E-01 2938 0.330E-01 0.152E+00
RMM: 3 -0.163856823910E+04 -0.16519E-01 -0.56502E-02 2654 0.133E-01 0.179E+00
RMM: 4 -0.163871937795E+04 -0.15114E+00 -0.41507E-02 2610 0.993E-02 0.196E+00
RMM: 5 -0.163859476296E+04 0.12461E+00 -0.24268E-02 2530 0.812E-02 0.206E+00
RMM: 6 -0.163848223915E+04 0.11252E+00 -0.13818E-02 2518 0.682E-02 0.455E-01
RMM: 7 -0.163847951849E+04 0.27207E-02 -0.53747E-03 2554 0.411E-02 0.279E-01
RMM: 8 -0.163847999456E+04 -0.47608E-03 -0.21866E-03 2450 0.290E-02 0.283E-01
RMM: 9 -0.163848213877E+04 -0.21442E-02 -0.18654E-03 2523 0.256E-02 0.296E-01
RMM: 10 -0.163848130773E+04 0.83104E-03 -0.17468E-03 2606 0.216E-02 0.265E-01
RMM: 11 -0.163847855429E+04 0.27534E-02 -0.91495E-04 2530 0.172E-02 0.125E-01
RMM: 12 -0.163847808648E+04 0.46781E-03 -0.26778E-04 2370 0.107E-02 0.544E-02
RMM: 13 -0.163847803147E+04 0.55002E-04 -0.76127E-05 2197 0.573E-03 0.263E-02
RMM: 14 -0.163847802713E+04 0.43405E-05 -0.30479E-05 1639 0.312E-03
3776 T= 1586. E= -.14736653E+04 F= -.16384780E+04 E0= -.16384726E+04 EK= 0.58847E+02 SP= 0.11E+03 SK= 0.19E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163774818427E+04 0.72985E+00 -0.15114E+00 2426 0.843E-01 0.587E-01
RMM: 2 -0.163792319944E+04 -0.17502E+00 -0.44887E-01 2948 0.337E-01 0.212E+00
RMM: 3 -0.163784238782E+04 0.80812E-01 -0.59009E-02 2618 0.138E-01 0.139E+00
RMM: 4 -0.163781538475E+04 0.27003E-01 -0.19663E-02 2584 0.831E-02 0.907E-01
RMM: 5 -0.163783479771E+04 -0.19413E-01 -0.98288E-03 2501 0.562E-02 0.108E+00
RMM: 6 -0.163781135093E+04 0.23447E-01 -0.56394E-03 2539 0.392E-02 0.543E-01
RMM: 7 -0.163779903941E+04 0.12312E-01 -0.46967E-03 2574 0.364E-02 0.372E-01
RMM: 8 -0.163779635884E+04 0.26806E-02 -0.28344E-03 2543 0.304E-02 0.234E-01
RMM: 9 -0.163780259234E+04 -0.62335E-02 -0.26384E-03 2620 0.254E-02 0.405E-01
RMM: 10 -0.163779432900E+04 0.82633E-02 -0.12764E-03 2533 0.200E-02 0.115E-01
RMM: 11 -0.163779431276E+04 0.16236E-04 -0.49199E-04 2451 0.133E-02 0.933E-02
RMM: 12 -0.163779399826E+04 0.31450E-03 -0.15156E-04 2308 0.791E-03 0.358E-02
RMM: 13 -0.163779396350E+04 0.34762E-04 -0.52466E-05 1857 0.412E-03 0.234E-02
RMM: 14 -0.163779395533E+04 0.81737E-05 -0.14819E-05 1441 0.235E-03
3777 T= 1574. E= -.14736368E+04 F= -.16377940E+04 E0= -.16377912E+04 EK= 0.58393E+02 SP= 0.11E+03 SK= 0.90E-02
Information: wavefunction orthogonal band 1207 0.8794
Information: wavefunction orthogonal band 1210 0.8954
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163717620617E+04 0.61776E+00 -0.14664E+00 2428 0.824E-01 0.575E-01
RMM: 2 -0.163730733332E+04 -0.13113E+00 -0.45341E-01 2965 0.329E-01 0.167E+00
RMM: 3 -0.163729502631E+04 0.12307E-01 -0.54830E-02 2615 0.133E-01 0.167E+00
RMM: 4 -0.163729083313E+04 0.41932E-02 -0.29835E-02 2557 0.942E-02 0.131E+00
RMM: 5 -0.163722666852E+04 0.64165E-01 -0.11927E-02 2465 0.658E-02 0.508E-01
RMM: 6 -0.163728825462E+04 -0.61586E-01 -0.83091E-03 2594 0.431E-02 0.119E+00
RMM: 7 -0.163722650906E+04 0.61746E-01 -0.53629E-03 2545 0.390E-02 0.400E-01
RMM: 8 -0.163722382280E+04 0.26863E-02 -0.23803E-03 2484 0.308E-02 0.225E-01
RMM: 9 -0.163722318931E+04 0.63349E-03 -0.12816E-03 2474 0.225E-02 0.170E-01
RMM: 10 -0.163722409160E+04 -0.90229E-03 -0.78593E-04 2497 0.164E-02 0.201E-01
RMM: 11 -0.163722302913E+04 0.10625E-02 -0.49523E-04 2489 0.119E-02 0.124E-01
RMM: 12 -0.163722233427E+04 0.69485E-03 -0.17269E-04 2319 0.839E-03 0.417E-02
RMM: 13 -0.163722231140E+04 0.22873E-04 -0.50734E-05 1836 0.441E-03 0.282E-02
RMM: 14 -0.163722229660E+04 0.14799E-04 -0.20861E-05 1528 0.255E-03 0.162E-02
RMM: 15 -0.163722229276E+04 0.38397E-05 -0.77639E-06 1378 0.167E-03
3778 T= 1563. E= -.14736204E+04 F= -.16372223E+04 E0= -.16372249E+04 EK= 0.57967E+02 SP= 0.11E+03 SK= 0.33E-02
Information: wavefunction orthogonal band 1203 0.8714
Information: wavefunction orthogonal band 1204 0.8935
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163688194350E+04 0.34035E+00 -0.13697E+00 2434 0.790E-01 0.538E-01
RMM: 2 -0.163694378458E+04 -0.61841E-01 -0.41756E-01 2978 0.314E-01 0.686E-01
RMM: 3 -0.163710282962E+04 -0.15905E+00 -0.56553E-02 2622 0.131E-01 0.202E+00
RMM: 4 -0.163699503088E+04 0.10780E+00 -0.29164E-02 2486 0.978E-02 0.137E+00
RMM: 5 -0.163700184289E+04 -0.68120E-02 -0.11348E-02 2489 0.651E-02 0.161E+00
RMM: 6 -0.163692681951E+04 0.75023E-01 -0.50158E-03 2595 0.386E-02 0.357E-01
RMM: 7 -0.163692730390E+04 -0.48439E-03 -0.32907E-03 2503 0.346E-02 0.302E-01
RMM: 8 -0.163692572348E+04 0.15804E-02 -0.16010E-03 2476 0.246E-02 0.179E-01
RMM: 9 -0.163692753124E+04 -0.18078E-02 -0.13253E-03 2536 0.204E-02 0.235E-01
RMM: 10 -0.163692689225E+04 0.63900E-03 -0.10323E-03 2574 0.163E-02 0.208E-01
RMM: 11 -0.163692491900E+04 0.19733E-02 -0.55298E-04 2508 0.140E-02 0.945E-02
RMM: 12 -0.163692477396E+04 0.14504E-03 -0.17357E-04 2314 0.865E-03 0.471E-02
RMM: 13 -0.163692473371E+04 0.40244E-04 -0.50111E-05 1863 0.454E-03 0.217E-02
RMM: 14 -0.163692472551E+04 0.82035E-05 -0.18588E-05 1473 0.253E-03
3779 T= 1556. E= -.14736232E+04 F= -.16369247E+04 E0= -.16369327E+04 EK= 0.57735E+02 SP= 0.11E+03 SK= 0.59E-03
Information: wavefunction orthogonal band 1204 0.8892
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163678248230E+04 0.14225E+00 -0.13237E+00 2426 0.789E-01 0.579E-01
RMM: 2 -0.163688701379E+04 -0.10453E+00 -0.40272E-01 2956 0.312E-01 0.121E+00
RMM: 3 -0.163693477817E+04 -0.47764E-01 -0.54793E-02 2607 0.131E-01 0.189E+00
RMM: 4 -0.163730351550E+04 -0.36874E+00 -0.48269E-02 2576 0.108E-01 0.340E+00
RMM: 5 -0.163693209683E+04 0.37142E+00 -0.31637E-02 2529 0.962E-02 0.180E+00
RMM: 6 -0.163682751826E+04 0.10458E+00 -0.14536E-02 2505 0.723E-02 0.423E-01
RMM: 7 -0.163682758323E+04 -0.64975E-04 -0.69388E-03 2567 0.436E-02 0.363E-01
RMM: 8 -0.163683234639E+04 -0.47632E-02 -0.38456E-03 2530 0.334E-02 0.427E-01
RMM: 9 -0.163682693830E+04 0.54081E-02 -0.26169E-03 2549 0.263E-02 0.274E-01
RMM: 10 -0.163682389339E+04 0.30449E-02 -0.13383E-03 2490 0.220E-02 0.161E-01
RMM: 11 -0.163682357680E+04 0.31659E-03 -0.58083E-04 2446 0.156E-02 0.114E-01
RMM: 12 -0.163682334433E+04 0.23247E-03 -0.21521E-04 2359 0.100E-02 0.537E-02
RMM: 13 -0.163682329652E+04 0.47816E-04 -0.66878E-05 2120 0.550E-03 0.226E-02
RMM: 14 -0.163682328822E+04 0.82939E-05 -0.23423E-05 1555 0.292E-03
3780 T= 1554. E= -.14736314E+04 F= -.16368233E+04 E0= -.16368357E+04 EK= 0.57640E+02 SP= 0.11E+03 SK= 0.37E-04
Information: wavefunction orthogonal band 1207 0.8782
Information: wavefunction orthogonal band 1208 0.8763
Information: wavefunction orthogonal band 1210 0.8842
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163674212735E+04 0.81169E-01 -0.12817E+00 2421 0.795E-01 0.571E-01
RMM: 2 -0.163678689667E+04 -0.44769E-01 -0.36395E-01 2954 0.304E-01 0.509E-01
RMM: 3 -0.163722916628E+04 -0.44227E+00 -0.68196E-02 2584 0.138E-01 0.314E+00
RMM: 4 -0.163691153917E+04 0.31763E+00 -0.39497E-02 2471 0.113E-01 0.203E+00
RMM: 5 -0.163692436786E+04 -0.12829E-01 -0.19930E-02 2545 0.788E-02 0.203E+00
RMM: 6 -0.163678630792E+04 0.13806E+00 -0.10928E-02 2512 0.591E-02 0.534E-01
RMM: 7 -0.163678146626E+04 0.48417E-02 -0.52361E-03 2515 0.425E-02 0.298E-01
RMM: 8 -0.163679029215E+04 -0.88259E-02 -0.36735E-03 2556 0.311E-02 0.504E-01
RMM: 9 -0.163678065207E+04 0.96401E-02 -0.22479E-03 2541 0.255E-02 0.219E-01
RMM: 10 -0.163677983134E+04 0.82072E-03 -0.12214E-03 2502 0.209E-02 0.178E-01
RMM: 11 -0.163677932742E+04 0.50392E-03 -0.64600E-04 2487 0.159E-02 0.100E-01
RMM: 12 -0.163677913204E+04 0.19538E-03 -0.23804E-04 2413 0.995E-03 0.576E-02
RMM: 13 -0.163677905502E+04 0.77016E-04 -0.91885E-05 2289 0.579E-03 0.352E-02
RMM: 14 -0.163677902084E+04 0.34182E-04 -0.29099E-05 1635 0.329E-03 0.209E-02
RMM: 15 -0.163677901388E+04 0.69638E-05 -0.11635E-05 1377 0.219E-03
3781 T= 1551. E= -.14736418E+04 F= -.16367790E+04 E0= -.16367959E+04 EK= 0.57550E+02 SP= 0.11E+03 SK= 0.12E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163664301631E+04 0.13600E+00 -0.12954E+00 2422 0.799E-01 0.596E-01
RMM: 2 -0.163675252196E+04 -0.10951E+00 -0.37008E-01 2946 0.307E-01 0.146E+00
RMM: 3 -0.163677919571E+04 -0.26674E-01 -0.51139E-02 2630 0.127E-01 0.191E+00
RMM: 4 -0.163685480237E+04 -0.75607E-01 -0.36240E-02 2548 0.989E-02 0.165E+00
RMM: 5 -0.163679618797E+04 0.58614E-01 -0.17799E-02 2505 0.721E-02 0.175E+00
RMM: 6 -0.163668323113E+04 0.11296E+00 -0.10893E-02 2521 0.586E-02 0.425E-01
RMM: 7 -0.163668532944E+04 -0.20983E-02 -0.55808E-03 2562 0.410E-02 0.381E-01
RMM: 8 -0.163669211731E+04 -0.67879E-02 -0.41508E-03 2576 0.326E-02 0.542E-01
RMM: 9 -0.163668167337E+04 0.10444E-01 -0.25320E-03 2544 0.278E-02 0.239E-01
RMM: 10 -0.163668059844E+04 0.10749E-02 -0.12936E-03 2490 0.226E-02 0.168E-01
RMM: 11 -0.163668028707E+04 0.31137E-03 -0.54308E-04 2436 0.156E-02 0.909E-02
RMM: 12 -0.163668016991E+04 0.11716E-03 -0.18786E-04 2330 0.888E-03 0.531E-02
RMM: 13 -0.163668009029E+04 0.79617E-04 -0.62257E-05 2081 0.497E-03 0.259E-02
RMM: 14 -0.163668008070E+04 0.95991E-05 -0.24975E-05 1589 0.281E-03
3782 T= 1546. E= -.14736463E+04 F= -.16366801E+04 E0= -.16367014E+04 EK= 0.57362E+02 SP= 0.11E+03 SK= 0.39E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163641046808E+04 0.26962E+00 -0.13251E+00 2422 0.806E-01 0.588E-01
RMM: 2 -0.163654202241E+04 -0.13155E+00 -0.39272E-01 2943 0.313E-01 0.153E+00
RMM: 3 -0.163653369792E+04 0.83245E-02 -0.54089E-02 2595 0.132E-01 0.178E+00
RMM: 4 -0.163700914174E+04 -0.47544E+00 -0.51089E-02 2535 0.114E-01 0.396E+00
RMM: 5 -0.163653081965E+04 0.47832E+00 -0.30841E-02 2533 0.972E-02 0.122E+00
RMM: 6 -0.163645217747E+04 0.78642E-01 -0.11343E-02 2479 0.664E-02 0.354E-01
RMM: 7 -0.163645339966E+04 -0.12222E-02 -0.49421E-03 2509 0.412E-02 0.372E-01
RMM: 8 -0.163645726008E+04 -0.38604E-02 -0.34225E-03 2531 0.316E-02 0.442E-01
RMM: 9 -0.163645337781E+04 0.38823E-02 -0.24770E-03 2566 0.259E-02 0.277E-01
RMM: 10 -0.163645047895E+04 0.28989E-02 -0.13323E-03 2522 0.207E-02 0.156E-01
RMM: 11 -0.163644995562E+04 0.52333E-03 -0.55652E-04 2437 0.154E-02 0.947E-02
RMM: 12 -0.163644978190E+04 0.17371E-03 -0.17256E-04 2318 0.923E-03 0.395E-02
RMM: 13 -0.163644976728E+04 0.14620E-04 -0.63661E-05 2017 0.449E-03 0.292E-02
RMM: 14 -0.163644974996E+04 0.17319E-04 -0.21878E-05 1542 0.279E-03 0.159E-02
RMM: 15 -0.163644974394E+04 0.60195E-05 -0.97022E-06 1378 0.190E-03
3783 T= 1537. E= -.14736474E+04 F= -.16364497E+04 E0= -.16364741E+04 EK= 0.57003E+02 SP= 0.11E+03 SK= 0.72E-02
Information: wavefunction orthogonal band 1201 0.8997
Information: wavefunction orthogonal band 1207 0.8783
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163601776838E+04 0.43198E+00 -0.13702E+00 2423 0.819E-01 0.580E-01
RMM: 2 -0.163606890964E+04 -0.51141E-01 -0.38698E-01 2944 0.316E-01 0.555E-01
RMM: 3 -0.163645997958E+04 -0.39107E+00 -0.67360E-02 2582 0.140E-01 0.307E+00
RMM: 4 -0.163615521533E+04 0.30476E+00 -0.39967E-02 2476 0.114E-01 0.175E+00
RMM: 5 -0.163622827831E+04 -0.73063E-01 -0.19730E-02 2523 0.807E-02 0.217E+00
RMM: 6 -0.163606647451E+04 0.16180E+00 -0.10061E-02 2511 0.573E-02 0.571E-01
RMM: 7 -0.163605946783E+04 0.70067E-02 -0.51196E-03 2511 0.427E-02 0.303E-01
RMM: 8 -0.163606343658E+04 -0.39688E-02 -0.27514E-03 2517 0.295E-02 0.380E-01
RMM: 9 -0.163606092649E+04 0.25101E-02 -0.21227E-03 2554 0.239E-02 0.294E-01
RMM: 10 -0.163605792238E+04 0.30041E-02 -0.13024E-03 2523 0.216E-02 0.157E-01
RMM: 11 -0.163605767661E+04 0.24576E-03 -0.64627E-04 2464 0.165E-02 0.111E-01
RMM: 12 -0.163605750739E+04 0.16922E-03 -0.24598E-04 2407 0.106E-02 0.628E-02
RMM: 13 -0.163605743681E+04 0.70581E-04 -0.72624E-05 2179 0.572E-03 0.269E-02
RMM: 14 -0.163605743541E+04 0.14018E-05 -0.28157E-05 1604 0.303E-03
3784 T= 1522. E= -.14736318E+04 F= -.16360574E+04 E0= -.16360831E+04 EK= 0.56466E+02 SP= 0.11E+03 SK= 0.10E-01
Information: wavefunction orthogonal band 1209 0.8695
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163554941836E+04 0.50802E+00 -0.13608E+00 2421 0.820E-01 0.589E-01
RMM: 2 -0.163560333328E+04 -0.53915E-01 -0.36942E-01 2943 0.314E-01 0.753E-01
RMM: 3 -0.163590098129E+04 -0.29765E+00 -0.60822E-02 2591 0.136E-01 0.302E+00
RMM: 4 -0.163585744529E+04 0.43536E-01 -0.39874E-02 2520 0.110E-01 0.284E+00
RMM: 5 -0.163561780589E+04 0.23964E+00 -0.17127E-02 2484 0.781E-02 0.780E-01
RMM: 6 -0.163560277703E+04 0.15029E-01 -0.10439E-02 2560 0.548E-02 0.559E-01
RMM: 7 -0.163559066638E+04 0.12111E-01 -0.46290E-03 2481 0.390E-02 0.352E-01
RMM: 8 -0.163559300263E+04 -0.23362E-02 -0.26572E-03 2512 0.297E-02 0.340E-01
RMM: 9 -0.163559128835E+04 0.17143E-02 -0.18678E-03 2532 0.229E-02 0.302E-01
RMM: 10 -0.163558833338E+04 0.29550E-02 -0.11754E-03 2514 0.206E-02 0.135E-01
RMM: 11 -0.163558816195E+04 0.17143E-03 -0.54435E-04 2450 0.153E-02 0.110E-01
RMM: 12 -0.163558798232E+04 0.17963E-03 -0.19587E-04 2362 0.975E-03 0.519E-02
RMM: 13 -0.163558791693E+04 0.65396E-04 -0.62056E-05 2066 0.482E-03 0.238E-02
RMM: 14 -0.163558790806E+04 0.88639E-05 -0.22982E-05 1548 0.280E-03
3785 T= 1505. E= -.14736251E+04 F= -.16355879E+04 E0= -.16356142E+04 EK= 0.55824E+02 SP= 0.11E+03 SK= 0.12E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163503530296E+04 0.55261E+00 -0.14429E+00 2423 0.835E-01 0.581E-01
RMM: 2 -0.163508599862E+04 -0.50696E-01 -0.41508E-01 2967 0.323E-01 0.595E-01
RMM: 3 -0.163551364757E+04 -0.42765E+00 -0.67409E-02 2589 0.142E-01 0.354E+00
RMM: 4 -0.163524761213E+04 0.26604E+00 -0.38532E-02 2482 0.112E-01 0.179E+00
RMM: 5 -0.163519379300E+04 0.53819E-01 -0.20193E-02 2519 0.792E-02 0.201E+00
RMM: 6 -0.163508215081E+04 0.11164E+00 -0.11229E-02 2499 0.618E-02 0.441E-01
RMM: 7 -0.163508101551E+04 0.11353E-02 -0.54787E-03 2521 0.435E-02 0.312E-01
RMM: 8 -0.163508164884E+04 -0.63333E-03 -0.20120E-03 2490 0.263E-02 0.254E-01
RMM: 9 -0.163508341927E+04 -0.17704E-02 -0.17404E-03 2553 0.212E-02 0.299E-01
RMM: 10 -0.163507933790E+04 0.40814E-02 -0.13812E-03 2564 0.211E-02 0.175E-01
RMM: 11 -0.163507890511E+04 0.43279E-03 -0.56308E-04 2457 0.155E-02 0.111E-01
RMM: 12 -0.163507864170E+04 0.26341E-03 -0.20471E-04 2351 0.962E-03 0.440E-02
RMM: 13 -0.163507861616E+04 0.25542E-04 -0.63869E-05 2090 0.496E-03 0.264E-02
RMM: 14 -0.163507860198E+04 0.14171E-04 -0.24590E-05 1589 0.275E-03 0.191E-02
RMM: 15 -0.163507859458E+04 0.74014E-05 -0.85106E-06 1377 0.181E-03
3786 T= 1486. E= -.14736265E+04 F= -.16350786E+04 E0= -.16351049E+04 EK= 0.55132E+02 SP= 0.11E+03 SK= 0.11E-01
Information: wavefunction orthogonal band 1208 0.8600
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163450097406E+04 0.57763E+00 -0.14996E+00 2429 0.847E-01 0.598E-01
RMM: 2 -0.163455903906E+04 -0.58065E-01 -0.43300E-01 2964 0.327E-01 0.831E-01
RMM: 3 -0.163484789984E+04 -0.28886E+00 -0.67090E-02 2569 0.146E-01 0.314E+00
RMM: 4 -0.163481599463E+04 0.31905E-01 -0.46085E-02 2608 0.108E-01 0.221E+00
RMM: 5 -0.163466079369E+04 0.15520E+00 -0.21463E-02 2503 0.822E-02 0.169E+00
RMM: 6 -0.163455284885E+04 0.10794E+00 -0.12536E-02 2516 0.632E-02 0.474E-01
RMM: 7 -0.163454778850E+04 0.50603E-02 -0.62425E-03 2550 0.440E-02 0.316E-01
RMM: 8 -0.163454694191E+04 0.84659E-03 -0.19739E-03 2426 0.287E-02 0.247E-01
RMM: 9 -0.163455279567E+04 -0.58538E-02 -0.22042E-03 2587 0.248E-02 0.397E-01
RMM: 10 -0.163454694701E+04 0.58487E-02 -0.17014E-03 2600 0.219E-02 0.223E-01
RMM: 11 -0.163454600842E+04 0.93859E-03 -0.63066E-04 2456 0.169E-02 0.898E-02
RMM: 12 -0.163454589807E+04 0.11034E-03 -0.22255E-04 2355 0.981E-03 0.564E-02
RMM: 13 -0.163454584073E+04 0.57342E-04 -0.62946E-05 2077 0.520E-03 0.274E-02
RMM: 14 -0.163454583046E+04 0.10273E-04 -0.25279E-05 1579 0.286E-03 0.174E-02
RMM: 15 -0.163454582521E+04 0.52514E-05 -0.10402E-05 1377 0.189E-03
3787 T= 1467. E= -.14736223E+04 F= -.16345458E+04 E0= -.16345702E+04 EK= 0.54436E+02 SP= 0.11E+03 SK= 0.87E-02
Information: wavefunction orthogonal band 1202 0.8899
Information: wavefunction orthogonal band 1204 0.8923
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163401045530E+04 0.53538E+00 -0.14086E+00 2423 0.833E-01 0.574E-01
RMM: 2 -0.163406712919E+04 -0.56674E-01 -0.39675E-01 2954 0.317E-01 0.849E-01
RMM: 3 -0.163433402614E+04 -0.26690E+00 -0.61815E-02 2598 0.139E-01 0.298E+00
RMM: 4 -0.163430561012E+04 0.28416E-01 -0.43231E-02 2608 0.105E-01 0.199E+00
RMM: 5 -0.163414610636E+04 0.15950E+00 -0.19210E-02 2498 0.785E-02 0.167E+00
RMM: 6 -0.163405451699E+04 0.91589E-01 -0.11275E-02 2513 0.605E-02 0.367E-01
RMM: 7 -0.163405466495E+04 -0.14795E-03 -0.55515E-03 2581 0.407E-02 0.330E-01
RMM: 8 -0.163405578069E+04 -0.11157E-02 -0.22602E-03 2467 0.283E-02 0.355E-01
RMM: 9 -0.163405611108E+04 -0.33039E-03 -0.19428E-03 2562 0.233E-02 0.326E-01
RMM: 10 -0.163405265743E+04 0.34536E-02 -0.15568E-03 2573 0.224E-02 0.181E-01
RMM: 11 -0.163405206829E+04 0.58914E-03 -0.58428E-04 2439 0.163E-02 0.892E-02
RMM: 12 -0.163405197384E+04 0.94454E-04 -0.19044E-04 2361 0.927E-03 0.575E-02
RMM: 13 -0.163405191206E+04 0.61780E-04 -0.58801E-05 2055 0.501E-03 0.259E-02
RMM: 14 -0.163405190979E+04 0.22696E-05 -0.25033E-05 1569 0.291E-03
3788 T= 1451. E= -.14736160E+04 F= -.16340519E+04 E0= -.16340729E+04 EK= 0.53813E+02 SP= 0.11E+03 SK= 0.50E-02
Information: wavefunction orthogonal band 1210 0.8517
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163363437462E+04 0.41754E+00 -0.13285E+00 2422 0.817E-01 0.599E-01
RMM: 2 -0.163369008038E+04 -0.55706E-01 -0.37160E-01 2950 0.310E-01 0.685E-01
RMM: 3 -0.163403012152E+04 -0.34004E+00 -0.64522E-02 2596 0.138E-01 0.301E+00
RMM: 4 -0.163399065287E+04 0.39469E-01 -0.45009E-02 2500 0.116E-01 0.278E+00
RMM: 5 -0.163375133397E+04 0.23932E+00 -0.21449E-02 2511 0.849E-02 0.165E+00
RMM: 6 -0.163367826863E+04 0.73065E-01 -0.11828E-02 2492 0.642E-02 0.511E-01
RMM: 7 -0.163367552972E+04 0.27389E-02 -0.53809E-03 2536 0.418E-02 0.307E-01
RMM: 8 -0.163367364163E+04 0.18881E-02 -0.16893E-03 2424 0.264E-02 0.197E-01
RMM: 9 -0.163367476578E+04 -0.11242E-02 -0.12209E-03 2484 0.216E-02 0.210E-01
RMM: 10 -0.163367747752E+04 -0.27117E-02 -0.14847E-03 2638 0.189E-02 0.267E-01
RMM: 11 -0.163367344955E+04 0.40280E-02 -0.95609E-04 2591 0.169E-02 0.118E-01
RMM: 12 -0.163367311365E+04 0.33591E-03 -0.26443E-04 2379 0.106E-02 0.527E-02
RMM: 13 -0.163367307582E+04 0.37824E-04 -0.75353E-05 2151 0.552E-03 0.263E-02
RMM: 14 -0.163367305938E+04 0.16446E-04 -0.31236E-05 1642 0.314E-03 0.187E-02
RMM: 15 -0.163367305491E+04 0.44640E-05 -0.12216E-05 1389 0.207E-03
3789 T= 1438. E= -.14736133E+04 F= -.16336731E+04 E0= -.16336911E+04 EK= 0.53346E+02 SP= 0.11E+03 SK= 0.16E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163344393638E+04 0.22912E+00 -0.13904E+00 2425 0.829E-01 0.566E-01
RMM: 2 -0.163350784508E+04 -0.63909E-01 -0.39415E-01 2940 0.318E-01 0.989E-01
RMM: 3 -0.163369386916E+04 -0.18602E+00 -0.56637E-02 2589 0.135E-01 0.266E+00
RMM: 4 -0.163363656717E+04 0.57302E-01 -0.29737E-02 2510 0.985E-02 0.217E+00
RMM: 5 -0.163351241113E+04 0.12416E+00 -0.12783E-02 2484 0.684E-02 0.773E-01
RMM: 6 -0.163349305685E+04 0.19354E-01 -0.65462E-03 2542 0.459E-02 0.457E-01
RMM: 7 -0.163348628272E+04 0.67741E-02 -0.27897E-03 2459 0.322E-02 0.294E-01
RMM: 8 -0.163348826755E+04 -0.19848E-02 -0.17564E-03 2518 0.243E-02 0.274E-01
RMM: 9 -0.163348905551E+04 -0.78795E-03 -0.17092E-03 2608 0.209E-02 0.259E-01
RMM: 10 -0.163348681463E+04 0.22409E-02 -0.16420E-03 2653 0.202E-02 0.176E-01
RMM: 11 -0.163348539510E+04 0.14195E-02 -0.69699E-04 2524 0.153E-02 0.989E-02
RMM: 12 -0.163348517922E+04 0.21588E-03 -0.20011E-04 2330 0.941E-03 0.557E-02
RMM: 13 -0.163348512054E+04 0.58676E-04 -0.58864E-05 1986 0.500E-03 0.242E-02
RMM: 14 -0.163348511721E+04 0.33291E-05 -0.21759E-05 1547 0.276E-03
3790 T= 1432. E= -.14736096E+04 F= -.16334851E+04 E0= -.16335011E+04 EK= 0.53126E+02 SP= 0.11E+03 SK= 0.15E-04
Information: wavefunction orthogonal band 1204 0.8925
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163354204361E+04 -0.56923E-01 -0.14321E+00 2425 0.843E-01 0.600E-01
RMM: 2 -0.163358447591E+04 -0.42432E-01 -0.40561E-01 2943 0.321E-01 0.452E-01
RMM: 3 -0.163440162204E+04 -0.81715E+00 -0.86401E-02 2567 0.159E-01 0.524E+00
RMM: 4 -0.163370273677E+04 0.69889E+00 -0.37785E-02 2467 0.117E-01 0.150E+00
RMM: 5 -0.163362052521E+04 0.82212E-01 -0.16120E-02 2561 0.748E-02 0.107E+00
RMM: 6 -0.163359674484E+04 0.23780E-01 -0.10393E-02 2511 0.551E-02 0.594E-01
RMM: 7 -0.163358854299E+04 0.82019E-02 -0.50741E-03 2490 0.417E-02 0.376E-01
RMM: 8 -0.163358578775E+04 0.27552E-02 -0.16904E-03 2439 0.263E-02 0.228E-01
RMM: 9 -0.163359174315E+04 -0.59554E-02 -0.18930E-03 2588 0.223E-02 0.375E-01
RMM: 10 -0.163358536108E+04 0.63821E-02 -0.14794E-03 2604 0.206E-02 0.177E-01
RMM: 11 -0.163358502354E+04 0.33754E-03 -0.63929E-04 2486 0.162E-02 0.123E-01
RMM: 12 -0.163358480131E+04 0.22223E-03 -0.24808E-04 2362 0.105E-02 0.606E-02
RMM: 13 -0.163358472272E+04 0.78587E-04 -0.71437E-05 2155 0.541E-03 0.301E-02
RMM: 14 -0.163358470464E+04 0.18087E-04 -0.28959E-05 1624 0.303E-03 0.201E-02
RMM: 15 -0.163358469813E+04 0.65059E-05 -0.11774E-05 1387 0.202E-03
3791 T= 1436. E= -.14736022E+04 F= -.16335847E+04 E0= -.16335978E+04 EK= 0.53257E+02 SP= 0.11E+03 SK= 0.11E-02
Information: wavefunction orthogonal band 1208 0.8766
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163400646703E+04 -0.42176E+00 -0.14151E+00 2422 0.837E-01 0.609E-01
RMM: 2 -0.163415180117E+04 -0.14533E+00 -0.41517E-01 2928 0.319E-01 0.189E+00
RMM: 3 -0.163412826796E+04 0.23533E-01 -0.57416E-02 2599 0.136E-01 0.172E+00
RMM: 4 -0.163445611446E+04 -0.32785E+00 -0.42122E-02 2532 0.109E-01 0.316E+00
RMM: 5 -0.163405632911E+04 0.39979E+00 -0.18747E-02 2493 0.815E-02 0.497E-01
RMM: 6 -0.163405989829E+04 -0.35692E-02 -0.85662E-03 2564 0.531E-02 0.432E-01
RMM: 7 -0.163405481958E+04 0.50787E-02 -0.38147E-03 2508 0.334E-02 0.359E-01
RMM: 8 -0.163405155950E+04 0.32601E-02 -0.18943E-03 2470 0.260E-02 0.213E-01
RMM: 9 -0.163405547917E+04 -0.39197E-02 -0.18190E-03 2580 0.221E-02 0.353E-01
RMM: 10 -0.163405118988E+04 0.42893E-02 -0.11353E-03 2559 0.180E-02 0.188E-01
RMM: 11 -0.163405040289E+04 0.78699E-03 -0.47270E-04 2453 0.143E-02 0.885E-02
RMM: 12 -0.163405026741E+04 0.13548E-03 -0.17575E-04 2337 0.858E-03 0.539E-02
RMM: 13 -0.163405018956E+04 0.77850E-04 -0.55071E-05 1967 0.463E-03 0.234E-02
RMM: 14 -0.163405017986E+04 0.96976E-05 -0.21336E-05 1534 0.265E-03
3792 T= 1450. E= -.14736163E+04 F= -.16340502E+04 E0= -.16340585E+04 EK= 0.53789E+02 SP= 0.11E+03 SK= 0.41E-02
Information: wavefunction orthogonal band 1202 0.8602
Information: wavefunction orthogonal band 1208 0.8871
Information: wavefunction orthogonal band 1210 0.8791
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163468663911E+04 -0.63645E+00 -0.13054E+00 2423 0.811E-01 0.606E-01
RMM: 2 -0.163478705743E+04 -0.10042E+00 -0.37600E-01 2922 0.307E-01 0.155E+00
RMM: 3 -0.163485037577E+04 -0.63318E-01 -0.53971E-02 2603 0.131E-01 0.214E+00
RMM: 4 -0.163483935998E+04 0.11016E-01 -0.26051E-02 2600 0.890E-02 0.138E+00
RMM: 5 -0.163476357953E+04 0.75780E-01 -0.11703E-02 2492 0.601E-02 0.105E+00
RMM: 6 -0.163473434581E+04 0.29234E-01 -0.79016E-03 2522 0.490E-02 0.532E-01
RMM: 7 -0.163472762158E+04 0.67242E-02 -0.30330E-03 2460 0.338E-02 0.291E-01
RMM: 8 -0.163472946541E+04 -0.18438E-02 -0.18234E-03 2504 0.247E-02 0.291E-01
RMM: 9 -0.163473060021E+04 -0.11348E-02 -0.17701E-03 2595 0.216E-02 0.296E-01
RMM: 10 -0.163472729667E+04 0.33035E-02 -0.15125E-03 2606 0.210E-02 0.181E-01
RMM: 11 -0.163472653060E+04 0.76607E-03 -0.60988E-04 2476 0.153E-02 0.118E-01
RMM: 12 -0.163472621283E+04 0.31777E-03 -0.19702E-04 2326 0.955E-03 0.477E-02
RMM: 13 -0.163472616531E+04 0.47520E-04 -0.55323E-05 2025 0.471E-03 0.269E-02
RMM: 14 -0.163472614947E+04 0.15840E-04 -0.21344E-05 1516 0.274E-03 0.182E-02
RMM: 15 -0.163472614276E+04 0.67086E-05 -0.83947E-06 1377 0.182E-03
3793 T= 1471. E= -.14736389E+04 F= -.16347261E+04 E0= -.16347290E+04 EK= 0.54568E+02 SP= 0.11E+03 SK= 0.74E-02
Information: wavefunction orthogonal band 1205 0.8738
Information: wavefunction orthogonal band 1206 0.8866
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163527181593E+04 -0.54567E+00 -0.12924E+00 2421 0.814E-01 0.618E-01
RMM: 2 -0.163531623970E+04 -0.44424E-01 -0.36706E-01 2928 0.304E-01 0.569E-01
RMM: 3 -0.163604415700E+04 -0.72792E+00 -0.71182E-02 2572 0.146E-01 0.501E+00
RMM: 4 -0.163541715788E+04 0.62700E+00 -0.39893E-02 2482 0.117E-01 0.135E+00
RMM: 5 -0.163542420856E+04 -0.70507E-02 -0.19982E-02 2543 0.807E-02 0.165E+00
RMM: 6 -0.163531655412E+04 0.10765E+00 -0.10470E-02 2502 0.573E-02 0.605E-01
RMM: 7 -0.163531193240E+04 0.46217E-02 -0.52008E-03 2511 0.426E-02 0.331E-01
RMM: 8 -0.163531468752E+04 -0.27551E-02 -0.23223E-03 2494 0.281E-02 0.338E-01
RMM: 9 -0.163531248218E+04 0.22053E-02 -0.16475E-03 2543 0.208E-02 0.262E-01
RMM: 10 -0.163531018674E+04 0.22954E-02 -0.13517E-03 2560 0.211E-02 0.189E-01
RMM: 11 -0.163530971120E+04 0.47554E-03 -0.66381E-04 2471 0.169E-02 0.120E-01
RMM: 12 -0.163530951504E+04 0.19616E-03 -0.25269E-04 2385 0.108E-02 0.656E-02
RMM: 13 -0.163530944680E+04 0.68238E-04 -0.77225E-05 2246 0.604E-03 0.262E-02
RMM: 14 -0.163530944342E+04 0.33783E-05 -0.27228E-05 1600 0.310E-03
3794 T= 1490. E= -.14736601E+04 F= -.16353094E+04 E0= -.16353075E+04 EK= 0.55285E+02 SP= 0.11E+03 SK= 0.94E-02
Information: wavefunction orthogonal band 1198 0.8990
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163550358051E+04 -0.19413E+00 -0.12993E+00 2423 0.824E-01 0.639E-01
RMM: 2 -0.163561539164E+04 -0.11181E+00 -0.35262E-01 2915 0.305E-01 0.141E+00
RMM: 3 -0.163570829202E+04 -0.92900E-01 -0.53447E-02 2598 0.130E-01 0.262E+00
RMM: 4 -0.163571561939E+04 -0.73274E-02 -0.48691E-02 2530 0.115E-01 0.169E+00
RMM: 5 -0.163579226991E+04 -0.76651E-01 -0.32470E-02 2553 0.938E-02 0.237E+00
RMM: 6 -0.163554343601E+04 0.24883E+00 -0.14610E-02 2510 0.689E-02 0.483E-01
RMM: 7 -0.163554086843E+04 0.25676E-02 -0.59230E-03 2512 0.461E-02 0.331E-01
RMM: 8 -0.163554918988E+04 -0.83214E-02 -0.32134E-03 2518 0.307E-02 0.479E-01
RMM: 9 -0.163554066508E+04 0.85248E-02 -0.20723E-03 2526 0.246E-02 0.242E-01
RMM: 10 -0.163553981940E+04 0.84568E-03 -0.12725E-03 2507 0.215E-02 0.167E-01
RMM: 11 -0.163553969854E+04 0.12086E-03 -0.84566E-04 2549 0.165E-02 0.129E-01
RMM: 12 -0.163553907990E+04 0.61865E-03 -0.32357E-04 2452 0.107E-02 0.604E-02
RMM: 13 -0.163553893771E+04 0.14219E-03 -0.84009E-05 2244 0.597E-03 0.280E-02
RMM: 14 -0.163553892718E+04 0.10527E-04 -0.33845E-05 1639 0.340E-03 0.226E-02
RMM: 15 -0.163553891995E+04 0.72367E-05 -0.13793E-05 1392 0.232E-03
3795 T= 1501. E= -.14736605E+04 F= -.16355389E+04 E0= -.16355334E+04 EK= 0.55679E+02 SP= 0.11E+03 SK= 0.99E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163532150718E+04 0.21742E+00 -0.13368E+00 2425 0.828E-01 0.598E-01
RMM: 2 -0.163583449661E+04 -0.51299E+00 -0.38007E-01 2892 0.316E-01 0.403E+00
RMM: 3 -0.163537598365E+04 0.45851E+00 -0.66627E-02 2541 0.149E-01 0.985E-01
RMM: 4 -0.163581874936E+04 -0.44277E+00 -0.55759E-02 2605 0.115E-01 0.281E+00
RMM: 5 -0.163539675010E+04 0.42200E+00 -0.26604E-02 2503 0.878E-02 0.116E+00
RMM: 6 -0.163536236288E+04 0.34387E-01 -0.11175E-02 2527 0.606E-02 0.434E-01
RMM: 7 -0.163536282760E+04 -0.46472E-03 -0.47926E-03 2517 0.386E-02 0.387E-01
RMM: 8 -0.163536439290E+04 -0.15653E-02 -0.32395E-03 2536 0.307E-02 0.342E-01
RMM: 9 -0.163536108299E+04 0.33099E-02 -0.20749E-03 2561 0.227E-02 0.213E-01
RMM: 10 -0.163535882873E+04 0.22543E-02 -0.11599E-03 2512 0.204E-02 0.141E-01
RMM: 11 -0.163535869365E+04 0.13508E-03 -0.47890E-04 2442 0.141E-02 0.950E-02
RMM: 12 -0.163535843994E+04 0.25372E-03 -0.17938E-04 2335 0.841E-03 0.571E-02
RMM: 13 -0.163535834636E+04 0.93572E-04 -0.61185E-05 2055 0.496E-03 0.276E-02
RMM: 14 -0.163535832723E+04 0.19130E-04 -0.26131E-05 1599 0.297E-03 0.194E-02
RMM: 15 -0.163535832155E+04 0.56808E-05 -0.12191E-05 1381 0.210E-03
3796 T= 1501. E= -.14736489E+04 F= -.16353583E+04 E0= -.16353490E+04 EK= 0.55674E+02 SP= 0.11E+03 SK= 0.98E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163484334822E+04 0.51498E+00 -0.13905E+00 2425 0.842E-01 0.606E-01
RMM: 2 -0.163507585788E+04 -0.23251E+00 -0.39690E-01 2924 0.317E-01 0.247E+00
RMM: 3 -0.163494062187E+04 0.13524E+00 -0.57169E-02 2579 0.137E-01 0.161E+00
RMM: 4 -0.163506130171E+04 -0.12068E+00 -0.43820E-02 2617 0.104E-01 0.158E+00
RMM: 5 -0.163503433686E+04 0.26965E-01 -0.23311E-02 2531 0.779E-02 0.204E+00
RMM: 6 -0.163488632107E+04 0.14802E+00 -0.12082E-02 2513 0.625E-02 0.465E-01
RMM: 7 -0.163488747966E+04 -0.11586E-02 -0.58091E-03 2561 0.424E-02 0.357E-01
RMM: 8 -0.163489398472E+04 -0.65051E-02 -0.34411E-03 2527 0.309E-02 0.442E-01
RMM: 9 -0.163488574393E+04 0.82408E-02 -0.23604E-03 2544 0.260E-02 0.245E-01
RMM: 10 -0.163488397291E+04 0.17710E-02 -0.13780E-03 2508 0.221E-02 0.160E-01
RMM: 11 -0.163488349663E+04 0.47628E-03 -0.50988E-04 2420 0.152E-02 0.868E-02
RMM: 12 -0.163488337254E+04 0.12408E-03 -0.15761E-04 2313 0.866E-03 0.538E-02
RMM: 13 -0.163488333179E+04 0.40750E-04 -0.54953E-05 1973 0.476E-03 0.286E-02
RMM: 14 -0.163488331806E+04 0.13730E-04 -0.22182E-05 1537 0.289E-03 0.152E-02
RMM: 15 -0.163488331804E+04 0.19558E-07 -0.97451E-06 1380 0.189E-03
3797 T= 1493. E= -.14736367E+04 F= -.16348833E+04 E0= -.16348709E+04 EK= 0.55374E+02 SP= 0.11E+03 SK= 0.10E-01
Information: wavefunction orthogonal band 1208 0.8921
Information: wavefunction orthogonal band 1209 0.8671
Information: wavefunction orthogonal band 1210 0.8788
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163426401963E+04 0.61930E+00 -0.13585E+00 2423 0.843E-01 0.598E-01
RMM: 2 -0.163436101107E+04 -0.96991E-01 -0.36894E-01 2928 0.312E-01 0.144E+00
RMM: 3 -0.163444326238E+04 -0.82251E-01 -0.53430E-02 2615 0.131E-01 0.239E+00
RMM: 4 -0.163446485894E+04 -0.21597E-01 -0.39053E-02 2503 0.109E-01 0.244E+00
RMM: 5 -0.163442332014E+04 0.41539E-01 -0.23190E-02 2521 0.845E-02 0.138E+00
RMM: 6 -0.163430863535E+04 0.11468E+00 -0.91537E-03 2496 0.560E-02 0.464E-01
RMM: 7 -0.163430372448E+04 0.49109E-02 -0.42539E-03 2511 0.382E-02 0.315E-01
RMM: 8 -0.163430948935E+04 -0.57649E-02 -0.27002E-03 2519 0.286E-02 0.375E-01
RMM: 9 -0.163430477781E+04 0.47115E-02 -0.21338E-03 2563 0.244E-02 0.262E-01
RMM: 10 -0.163430285210E+04 0.19257E-02 -0.16039E-03 2560 0.223E-02 0.208E-01
RMM: 11 -0.163430177391E+04 0.10782E-02 -0.61521E-04 2464 0.159E-02 0.934E-02
RMM: 12 -0.163430157936E+04 0.19455E-03 -0.19514E-04 2333 0.932E-03 0.532E-02
RMM: 13 -0.163430153126E+04 0.48102E-04 -0.60399E-05 2063 0.516E-03 0.230E-02
RMM: 14 -0.163430152666E+04 0.46014E-05 -0.22383E-05 1553 0.284E-03
3798 T= 1482. E= -.14736143E+04 F= -.16343015E+04 E0= -.16342873E+04 EK= 0.54984E+02 SP= 0.11E+03 SK= 0.12E-01
Information: wavefunction orthogonal band 1205 0.8711
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163389019390E+04 0.41134E+00 -0.13578E+00 2421 0.850E-01 0.613E-01
RMM: 2 -0.163395529799E+04 -0.65104E-01 -0.34483E-01 2919 0.308E-01 0.116E+00
RMM: 3 -0.163415937704E+04 -0.20408E+00 -0.55507E-02 2577 0.134E-01 0.300E+00
RMM: 4 -0.163430476675E+04 -0.14539E+00 -0.47082E-02 2514 0.116E-01 0.339E+00
RMM: 5 -0.163397942616E+04 0.32534E+00 -0.24802E-02 2505 0.904E-02 0.924E-01
RMM: 6 -0.163393531550E+04 0.44111E-01 -0.95097E-03 2499 0.586E-02 0.505E-01
RMM: 7 -0.163392744254E+04 0.78730E-02 -0.48598E-03 2501 0.404E-02 0.311E-01
RMM: 8 -0.163393280158E+04 -0.53590E-02 -0.28659E-03 2519 0.301E-02 0.399E-01
RMM: 9 -0.163392803423E+04 0.47673E-02 -0.20241E-03 2543 0.237E-02 0.248E-01
RMM: 10 -0.163392634601E+04 0.16882E-02 -0.14160E-03 2536 0.220E-02 0.177E-01
RMM: 11 -0.163392567253E+04 0.67348E-03 -0.60012E-04 2471 0.155E-02 0.109E-01
RMM: 12 -0.163392541045E+04 0.26208E-03 -0.19587E-04 2325 0.949E-03 0.459E-02
RMM: 13 -0.163392539767E+04 0.12779E-04 -0.73059E-05 2117 0.489E-03 0.364E-02
RMM: 14 -0.163392535532E+04 0.42348E-04 -0.25269E-05 1596 0.307E-03 0.193E-02
RMM: 15 -0.163392535321E+04 0.21150E-05 -0.93212E-06 1380 0.195E-03
3799 T= 1477. E= -.14735968E+04 F= -.16339254E+04 E0= -.16339101E+04 EK= 0.54810E+02 SP= 0.11E+03 SK= 0.14E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163403257878E+04 -0.10722E+00 -0.13882E+00 2420 0.862E-01 0.608E-01
RMM: 2 -0.163412571217E+04 -0.93133E-01 -0.35095E-01 2905 0.310E-01 0.135E+00
RMM: 3 -0.163420653536E+04 -0.80823E-01 -0.55619E-02 2611 0.132E-01 0.222E+00
RMM: 4 -0.163473002343E+04 -0.52349E+00 -0.52815E-02 2547 0.115E-01 0.400E+00
RMM: 5 -0.163408544317E+04 0.64458E+00 -0.29501E-02 2508 0.980E-02 0.866E-01
RMM: 6 -0.163407618238E+04 0.92608E-02 -0.10393E-02 2515 0.614E-02 0.548E-01
RMM: 7 -0.163407156778E+04 0.46146E-02 -0.41375E-03 2475 0.387E-02 0.366E-01
RMM: 8 -0.163407163110E+04 -0.63315E-04 -0.24486E-03 2530 0.279E-02 0.256E-01
RMM: 9 -0.163407442933E+04 -0.27982E-02 -0.21142E-03 2588 0.222E-02 0.321E-01
RMM: 10 -0.163406925067E+04 0.51787E-02 -0.15709E-03 2568 0.227E-02 0.194E-01
RMM: 11 -0.163406882216E+04 0.42852E-03 -0.66140E-04 2468 0.165E-02 0.957E-02
RMM: 12 -0.163406865239E+04 0.16976E-03 -0.21331E-04 2375 0.933E-03 0.573E-02
RMM: 13 -0.163406855502E+04 0.97371E-04 -0.82732E-05 2216 0.534E-03 0.343E-02
RMM: 14 -0.163406851902E+04 0.35999E-04 -0.28020E-05 1620 0.319E-03 0.209E-02
RMM: 15 -0.163406851351E+04 0.55105E-05 -0.10689E-05 1380 0.212E-03
3800 T= 1487. E= -.14735905E+04 F= -.16340685E+04 E0= -.16340535E+04 EK= 0.55164E+02 SP= 0.11E+03 SK= 0.17E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163480061245E+04 -0.73209E+00 -0.14161E+00 2422 0.860E-01 0.651E-01
RMM: 2 -0.163488850533E+04 -0.87893E-01 -0.38315E-01 2928 0.313E-01 0.125E+00
RMM: 3 -0.163504877152E+04 -0.16027E+00 -0.59356E-02 2597 0.137E-01 0.272E+00
RMM: 4 -0.163550092151E+04 -0.45215E+00 -0.59212E-02 2521 0.126E-01 0.415E+00
RMM: 5 -0.163486354854E+04 0.63737E+00 -0.29350E-02 2492 0.100E-01 0.824E-01
RMM: 6 -0.163485133498E+04 0.12214E-01 -0.11229E-02 2531 0.623E-02 0.537E-01
RMM: 7 -0.163484263392E+04 0.87011E-02 -0.43212E-03 2466 0.394E-02 0.360E-01
RMM: 8 -0.163485117275E+04 -0.85388E-02 -0.38412E-03 2575 0.317E-02 0.490E-01
RMM: 9 -0.163484142492E+04 0.97478E-02 -0.22889E-03 2537 0.263E-02 0.210E-01
RMM: 10 -0.163484091207E+04 0.51285E-03 -0.11604E-03 2479 0.213E-02 0.169E-01
RMM: 11 -0.163484053285E+04 0.37922E-03 -0.57040E-04 2453 0.156E-02 0.993E-02
RMM: 12 -0.163484031059E+04 0.22226E-03 -0.20230E-04 2348 0.923E-03 0.539E-02
RMM: 13 -0.163484022764E+04 0.82950E-04 -0.71383E-05 2160 0.501E-03 0.290E-02
RMM: 14 -0.163484021863E+04 0.90026E-05 -0.26540E-05 1608 0.288E-03
3801 T= 1513. E= -.14736145E+04 F= -.16348402E+04 E0= -.16348275E+04 EK= 0.56131E+02 SP= 0.11E+03 SK= 0.17E-01
Information: wavefunction orthogonal band 1205 0.8973
Information: wavefunction orthogonal band 1210 0.8432
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163587449700E+04 -0.10343E+01 -0.13869E+00 2421 0.850E-01 0.660E-01
RMM: 2 -0.163595855590E+04 -0.84059E-01 -0.38553E-01 2934 0.312E-01 0.127E+00
RMM: 3 -0.163616662751E+04 -0.20807E+00 -0.59764E-02 2591 0.137E-01 0.308E+00
RMM: 4 -0.163602855001E+04 0.13808E+00 -0.41099E-02 2510 0.111E-01 0.164E+00
RMM: 5 -0.163594893431E+04 0.79616E-01 -0.15109E-02 2474 0.756E-02 0.833E-01
RMM: 6 -0.163592594550E+04 0.22989E-01 -0.63114E-03 2527 0.424E-02 0.666E-01
RMM: 7 -0.163591679074E+04 0.91548E-02 -0.42591E-03 2543 0.357E-02 0.296E-01
RMM: 8 -0.163591566356E+04 0.11272E-02 -0.17369E-03 2461 0.256E-02 0.222E-01
RMM: 9 -0.163591763727E+04 -0.19737E-02 -0.16209E-03 2572 0.222E-02 0.254E-01
RMM: 10 -0.163591832341E+04 -0.68614E-03 -0.15338E-03 2625 0.191E-02 0.276E-01
RMM: 11 -0.163591478226E+04 0.35411E-02 -0.90253E-04 2559 0.171E-02 0.110E-01
RMM: 12 -0.163591458615E+04 0.19610E-03 -0.27596E-04 2393 0.106E-02 0.603E-02
RMM: 13 -0.163591446654E+04 0.11961E-03 -0.71580E-05 2165 0.552E-03 0.286E-02
RMM: 14 -0.163591445704E+04 0.95044E-05 -0.26362E-05 1594 0.304E-03
3802 T= 1546. E= -.14736665E+04 F= -.16359145E+04 E0= -.16359056E+04 EK= 0.57365E+02 SP= 0.10E+03 SK= 0.13E-01
Information: wavefunction orthogonal band 1209 0.8894
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163659781806E+04 -0.68335E+00 -0.14651E+00 2422 0.876E-01 0.695E-01
RMM: 2 -0.163665942558E+04 -0.61608E-01 -0.39332E-01 2924 0.321E-01 0.918E-01
RMM: 3 -0.163714976976E+04 -0.49034E+00 -0.74600E-02 2584 0.150E-01 0.425E+00
RMM: 4 -0.163698804455E+04 0.16173E+00 -0.50130E-02 2483 0.126E-01 0.261E+00
RMM: 5 -0.163668540821E+04 0.30264E+00 -0.22474E-02 2487 0.894E-02 0.117E+00
RMM: 6 -0.163664809590E+04 0.37312E-01 -0.11605E-02 2503 0.623E-02 0.502E-01
RMM: 7 -0.163664091793E+04 0.71780E-02 -0.50551E-03 2495 0.413E-02 0.334E-01
RMM: 8 -0.163663992586E+04 0.99207E-03 -0.23448E-03 2460 0.295E-02 0.266E-01
RMM: 9 -0.163663942329E+04 0.50257E-03 -0.13964E-03 2471 0.232E-02 0.193E-01
RMM: 10 -0.163664605822E+04 -0.66349E-02 -0.19887E-03 2674 0.200E-02 0.383E-01
RMM: 11 -0.163663875074E+04 0.73075E-02 -0.12325E-03 2607 0.192E-02 0.124E-01
RMM: 12 -0.163663850897E+04 0.24177E-03 -0.39574E-04 2462 0.119E-02 0.729E-02
RMM: 13 -0.163663840173E+04 0.10724E-03 -0.10560E-04 2266 0.666E-03 0.259E-02
RMM: 14 -0.163663839980E+04 0.19356E-05 -0.45091E-05 1730 0.349E-03
3803 T= 1569. E= -.14737054E+04 F= -.16366384E+04 E0= -.16366342E+04 EK= 0.58221E+02 SP= 0.10E+03 SK= 0.65E-02
Information: wavefunction orthogonal band 1202 0.8879
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163653383077E+04 0.10457E+00 -0.15989E+00 2421 0.918E-01 0.734E-01
RMM: 2 -0.163677104267E+04 -0.23721E+00 -0.42440E-01 2887 0.341E-01 0.251E+00
RMM: 3 -0.163668603998E+04 0.85003E-01 -0.72408E-02 2565 0.153E-01 0.205E+00
RMM: 4 -0.163757461891E+04 -0.88858E+00 -0.89988E-02 2545 0.147E-01 0.499E+00
RMM: 5 -0.163659332002E+04 0.98130E+00 -0.45243E-02 2517 0.120E-01 0.710E-01
RMM: 6 -0.163658761877E+04 0.57012E-02 -0.14956E-02 2527 0.724E-02 0.466E-01
RMM: 7 -0.163658640974E+04 0.12090E-02 -0.73535E-03 2563 0.433E-02 0.562E-01
RMM: 8 -0.163657818777E+04 0.82220E-02 -0.34734E-03 2473 0.357E-02 0.297E-01
RMM: 9 -0.163657698362E+04 0.12042E-02 -0.18606E-03 2458 0.276E-02 0.195E-01
RMM: 10 -0.163657842582E+04 -0.14422E-02 -0.14098E-03 2526 0.217E-02 0.237E-01
RMM: 11 -0.163657861906E+04 -0.19325E-03 -0.10331E-03 2543 0.172E-02 0.177E-01
RMM: 12 -0.163657672178E+04 0.18973E-02 -0.51234E-04 2487 0.123E-02 0.996E-02
RMM: 13 -0.163657633914E+04 0.38264E-03 -0.14115E-04 2298 0.767E-03 0.362E-02
RMM: 14 -0.163657631626E+04 0.22876E-04 -0.43458E-05 1742 0.393E-03 0.204E-02
RMM: 15 -0.163657631181E+04 0.44497E-05 -0.17991E-05 1482 0.262E-03
3804 T= 1571. E= -.14737045E+04 F= -.16365763E+04 E0= -.16365773E+04 EK= 0.58266E+02 SP= 0.10E+03 SK= 0.17E-02
Information: wavefunction orthogonal band 1199 0.8983
Information: wavefunction orthogonal band 1208 0.8947
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163578538696E+04 0.79093E+00 -0.16932E+00 2421 0.947E-01 0.690E-01
RMM: 2 -0.163625163300E+04 -0.46625E+00 -0.44016E-01 2857 0.359E-01 0.390E+00
RMM: 3 -0.163588352281E+04 0.36811E+00 -0.82703E-02 2544 0.166E-01 0.147E+00
RMM: 4 -0.163637866946E+04 -0.49515E+00 -0.71888E-02 2630 0.127E-01 0.291E+00
RMM: 5 -0.163591007030E+04 0.46860E+00 -0.37966E-02 2522 0.102E-01 0.164E+00
RMM: 6 -0.163583504312E+04 0.75027E-01 -0.17730E-02 2496 0.766E-02 0.543E-01
RMM: 7 -0.163583178060E+04 0.32625E-02 -0.78961E-03 2581 0.473E-02 0.370E-01
RMM: 8 -0.163583160814E+04 0.17245E-03 -0.31579E-03 2476 0.327E-02 0.295E-01
RMM: 9 -0.163583747226E+04 -0.58641E-02 -0.32540E-03 2614 0.282E-02 0.397E-01
RMM: 10 -0.163582974885E+04 0.77234E-02 -0.22791E-03 2582 0.261E-02 0.197E-01
RMM: 11 -0.163582891377E+04 0.83508E-03 -0.75207E-04 2448 0.183E-02 0.106E-01
RMM: 12 -0.163582874256E+04 0.17121E-03 -0.27219E-04 2385 0.108E-02 0.721E-02
RMM: 13 -0.163582863303E+04 0.10953E-03 -0.10370E-04 2301 0.628E-03 0.345E-02
RMM: 14 -0.163582861172E+04 0.21315E-04 -0.36565E-05 1696 0.353E-03 0.227E-02
RMM: 15 -0.163582860435E+04 0.73708E-05 -0.22368E-05 1497 0.259E-03
3805 T= 1553. E= -.14736666E+04 F= -.16358286E+04 E0= -.16358342E+04 EK= 0.57595E+02 SP= 0.10E+03 SK= 0.60E-04
Information: wavefunction orthogonal band 1204 0.8999
Information: wavefunction orthogonal band 1210 0.8861
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163490157847E+04 0.92703E+00 -0.17376E+00 2421 0.969E-01 0.656E-01
RMM: 2 -0.163500285025E+04 -0.10127E+00 -0.41572E-01 2889 0.357E-01 0.154E+00
RMM: 3 -0.163513276940E+04 -0.12992E+00 -0.70013E-02 2618 0.150E-01 0.256E+00
RMM: 4 -0.163542724395E+04 -0.29447E+00 -0.54137E-02 2589 0.117E-01 0.298E+00
RMM: 5 -0.163499480985E+04 0.43243E+00 -0.25664E-02 2503 0.904E-02 0.113E+00
RMM: 6 -0.163494899852E+04 0.45811E-01 -0.12050E-02 2488 0.637E-02 0.431E-01
RMM: 7 -0.163494909019E+04 -0.91667E-04 -0.54052E-03 2531 0.420E-02 0.404E-01
RMM: 8 -0.163495394711E+04 -0.48569E-02 -0.42601E-03 2576 0.333E-02 0.502E-01
RMM: 9 -0.163494702108E+04 0.69260E-02 -0.29026E-03 2563 0.296E-02 0.261E-01
RMM: 10 -0.163494597705E+04 0.10440E-02 -0.15545E-03 2484 0.244E-02 0.205E-01
RMM: 11 -0.163494516376E+04 0.81329E-03 -0.67578E-04 2450 0.174E-02 0.937E-02
RMM: 12 -0.163494495284E+04 0.21091E-03 -0.21420E-04 2373 0.996E-03 0.517E-02
RMM: 13 -0.163494493568E+04 0.17162E-04 -0.75856E-05 2216 0.540E-03 0.406E-02
RMM: 14 -0.163494490348E+04 0.32200E-04 -0.33431E-05 1672 0.342E-03 0.196E-02
RMM: 15 -0.163494490469E+04 -0.12035E-05 -0.15812E-05 1421 0.241E-03
3806 T= 1530. E= -.14736178E+04 F= -.16349449E+04 E0= -.16349533E+04 EK= 0.56748E+02 SP= 0.10E+03 SK= 0.22E-03
Information: wavefunction orthogonal band 1207 0.8990
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163452986706E+04 0.41504E+00 -0.17492E+00 2421 0.972E-01 0.649E-01
RMM: 2 -0.163463853363E+04 -0.10867E+00 -0.42022E-01 2887 0.356E-01 0.158E+00
RMM: 3 -0.163471884957E+04 -0.80316E-01 -0.69659E-02 2653 0.148E-01 0.235E+00
RMM: 4 -0.163461557594E+04 0.10327E+00 -0.30076E-02 2538 0.989E-02 0.102E+00
RMM: 5 -0.163458484328E+04 0.30733E-01 -0.11549E-02 2477 0.649E-02 0.540E-01
RMM: 6 -0.163462416961E+04 -0.39326E-01 -0.81163E-03 2542 0.452E-02 0.114E+00
RMM: 7 -0.163457564519E+04 0.48524E-01 -0.42827E-03 2509 0.362E-02 0.336E-01
RMM: 8 -0.163457557618E+04 0.69011E-04 -0.24376E-03 2495 0.299E-02 0.267E-01
RMM: 9 -0.163458312853E+04 -0.75524E-02 -0.30180E-03 2676 0.272E-02 0.371E-01
RMM: 10 -0.163457488642E+04 0.82421E-02 -0.20657E-03 2627 0.238E-02 0.219E-01
RMM: 11 -0.163457372830E+04 0.11581E-02 -0.68079E-04 2457 0.171E-02 0.957E-02
RMM: 12 -0.163457358934E+04 0.13896E-03 -0.19444E-04 2330 0.944E-03 0.408E-02
RMM: 13 -0.163457356553E+04 0.23813E-04 -0.57012E-05 1939 0.461E-03 0.239E-02
RMM: 14 -0.163457356382E+04 0.17066E-05 -0.20943E-05 1527 0.270E-03
3807 T= 1519. E= -.14735969E+04 F= -.16345736E+04 E0= -.16345829E+04 EK= 0.56359E+02 SP= 0.10E+03 SK= 0.81E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163493507524E+04 -0.36151E+00 -0.16660E+00 2420 0.939E-01 0.692E-01
RMM: 2 -0.163506767512E+04 -0.13260E+00 -0.43499E-01 2913 0.346E-01 0.175E+00
RMM: 3 -0.163511961143E+04 -0.51936E-01 -0.67877E-02 2601 0.147E-01 0.228E+00
RMM: 4 -0.163533082614E+04 -0.21121E+00 -0.50738E-02 2588 0.113E-01 0.226E+00
RMM: 5 -0.163505331627E+04 0.27751E+00 -0.25191E-02 2495 0.860E-02 0.159E+00
RMM: 6 -0.163498174983E+04 0.71566E-01 -0.12781E-02 2503 0.651E-02 0.364E-01
RMM: 7 -0.163498612723E+04 -0.43774E-02 -0.77912E-03 2592 0.446E-02 0.371E-01
RMM: 8 -0.163498643007E+04 -0.30283E-03 -0.32873E-03 2477 0.328E-02 0.330E-01
RMM: 9 -0.163498485216E+04 0.15779E-02 -0.25775E-03 2559 0.260E-02 0.292E-01
RMM: 10 -0.163498077850E+04 0.40737E-02 -0.14054E-03 2497 0.228E-02 0.149E-01
RMM: 11 -0.163498037648E+04 0.40202E-03 -0.51723E-04 2447 0.153E-02 0.934E-02
RMM: 12 -0.163498024126E+04 0.13522E-03 -0.15928E-04 2306 0.863E-03 0.529E-02
RMM: 13 -0.163498019877E+04 0.42493E-04 -0.59726E-05 2037 0.475E-03 0.233E-02
RMM: 14 -0.163498019131E+04 0.74605E-05 -0.22565E-05 1552 0.282E-03
3808 T= 1528. E= -.14736247E+04 F= -.16349802E+04 E0= -.16349924E+04 EK= 0.56681E+02 SP= 0.10E+03 SK= 0.17E-02
Information: wavefunction orthogonal band 1208 0.8933
Information: wavefunction orthogonal band 1209 0.8768
Information: wavefunction orthogonal band 1210 0.8863
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163579269888E+04 -0.81250E+00 -0.16425E+00 2421 0.938E-01 0.734E-01
RMM: 2 -0.163589603162E+04 -0.10333E+00 -0.41551E-01 2906 0.340E-01 0.127E+00
RMM: 3 -0.163610834790E+04 -0.21232E+00 -0.75187E-02 2568 0.152E-01 0.288E+00
RMM: 4 -0.163674533284E+04 -0.63698E+00 -0.76913E-02 2556 0.138E-01 0.449E+00
RMM: 5 -0.163591501620E+04 0.83032E+00 -0.46185E-02 2517 0.119E-01 0.171E+00
RMM: 6 -0.163583713939E+04 0.77877E-01 -0.17603E-02 2487 0.802E-02 0.387E-01
RMM: 7 -0.163584170495E+04 -0.45656E-02 -0.85409E-03 2580 0.485E-02 0.422E-01
RMM: 8 -0.163584060545E+04 0.10995E-02 -0.37038E-03 2471 0.350E-02 0.327E-01
RMM: 9 -0.163584079110E+04 -0.18564E-03 -0.28186E-03 2549 0.274E-02 0.309E-01
RMM: 10 -0.163583645023E+04 0.43409E-02 -0.17499E-03 2532 0.239E-02 0.178E-01
RMM: 11 -0.163583569464E+04 0.75560E-03 -0.69249E-04 2450 0.175E-02 0.106E-01
RMM: 12 -0.163583549468E+04 0.19996E-03 -0.22183E-04 2366 0.100E-02 0.577E-02
RMM: 13 -0.163583544854E+04 0.46143E-04 -0.83229E-05 2244 0.561E-03 0.308E-02
RMM: 14 -0.163583542973E+04 0.18806E-04 -0.33117E-05 1658 0.342E-03 0.208E-02
RMM: 15 -0.163583542257E+04 0.71581E-05 -0.13850E-05 1393 0.232E-03
3809 T= 1548. E= -.14736529E+04 F= -.16358354E+04 E0= -.16358544E+04 EK= 0.57424E+02 SP= 0.10E+03 SK= 0.39E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163664849817E+04 -0.81307E+00 -0.17556E+00 2421 0.972E-01 0.762E-01
RMM: 2 -0.163675105465E+04 -0.10256E+00 -0.43447E-01 2899 0.351E-01 0.111E+00
RMM: 3 -0.163702487226E+04 -0.27382E+00 -0.86319E-02 2562 0.161E-01 0.275E+00
RMM: 4 -0.163750116950E+04 -0.47630E+00 -0.73835E-02 2514 0.142E-01 0.444E+00
RMM: 5 -0.163680569685E+04 0.69547E+00 -0.38423E-02 2490 0.113E-01 0.205E+00
RMM: 6 -0.163669547897E+04 0.11022E+00 -0.19712E-02 2506 0.839E-02 0.440E-01
RMM: 7 -0.163669790146E+04 -0.24225E-02 -0.94146E-03 2566 0.525E-02 0.413E-01
RMM: 8 -0.163669395552E+04 0.39459E-02 -0.29704E-03 2438 0.337E-02 0.258E-01
RMM: 9 -0.163669941233E+04 -0.54568E-02 -0.24869E-03 2539 0.268E-02 0.357E-01
RMM: 10 -0.163669475117E+04 0.46612E-02 -0.22815E-03 2608 0.251E-02 0.256E-01
RMM: 11 -0.163669290228E+04 0.18489E-02 -0.99619E-04 2473 0.200E-02 0.107E-01
RMM: 12 -0.163669265091E+04 0.25137E-03 -0.29741E-04 2417 0.114E-02 0.695E-02
RMM: 13 -0.163669256256E+04 0.88352E-04 -0.11267E-04 2321 0.663E-03 0.384E-02
RMM: 14 -0.163669252473E+04 0.37832E-04 -0.44622E-05 1799 0.407E-03 0.249E-02
RMM: 15 -0.163669251532E+04 0.94080E-05 -0.19869E-05 1504 0.276E-03
3810 T= 1567. E= -.14736718E+04 F= -.16366925E+04 E0= -.16367194E+04 EK= 0.58132E+02 SP= 0.10E+03 SK= 0.89E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163718645265E+04 -0.49393E+00 -0.17273E+00 2420 0.955E-01 0.754E-01
RMM: 2 -0.163728355469E+04 -0.97102E-01 -0.44704E-01 2905 0.353E-01 0.976E-01
RMM: 3 -0.163759346640E+04 -0.30991E+00 -0.87495E-02 2571 0.162E-01 0.279E+00
RMM: 4 -0.163775178884E+04 -0.15832E+00 -0.63926E-02 2485 0.140E-01 0.423E+00
RMM: 5 -0.163735287451E+04 0.39891E+00 -0.31007E-02 2488 0.104E-01 0.173E+00
RMM: 6 -0.163723650821E+04 0.11637E+00 -0.15291E-02 2484 0.757E-02 0.445E-01
RMM: 7 -0.163723456349E+04 0.19447E-02 -0.54926E-03 2499 0.458E-02 0.367E-01
RMM: 8 -0.163723391477E+04 0.64872E-03 -0.26047E-03 2484 0.309E-02 0.238E-01
RMM: 9 -0.163724205613E+04 -0.81414E-02 -0.31129E-03 2622 0.273E-02 0.410E-01
RMM: 10 -0.163723348264E+04 0.85735E-02 -0.20474E-03 2593 0.242E-02 0.181E-01
RMM: 11 -0.163723320857E+04 0.27406E-03 -0.83710E-04 2481 0.180E-02 0.125E-01
RMM: 12 -0.163723277883E+04 0.42974E-03 -0.31848E-04 2417 0.114E-02 0.659E-02
RMM: 13 -0.163723268156E+04 0.97271E-04 -0.10539E-04 2307 0.656E-03 0.367E-02
RMM: 14 -0.163723266021E+04 0.21354E-04 -0.43615E-05 1753 0.393E-03 0.228E-02
RMM: 15 -0.163723265643E+04 0.37777E-05 -0.19335E-05 1475 0.268E-03
3811 T= 1576. E= -.14736837E+04 F= -.16372327E+04 E0= -.16372651E+04 EK= 0.58465E+02 SP= 0.11E+03 SK= 0.18E-01
Information: wavefunction orthogonal band 1208 0.8975
Information: wavefunction orthogonal band 1210 0.8947
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163720147685E+04 0.31183E-01 -0.17305E+00 2421 0.957E-01 0.707E-01
RMM: 2 -0.163736209337E+04 -0.16062E+00 -0.44558E-01 2892 0.356E-01 0.181E+00
RMM: 3 -0.163739031051E+04 -0.28217E-01 -0.72790E-02 2612 0.152E-01 0.229E+00
RMM: 4 -0.163760447933E+04 -0.21417E+00 -0.58967E-02 2524 0.127E-01 0.262E+00
RMM: 5 -0.163736003147E+04 0.24445E+00 -0.29572E-02 2509 0.940E-02 0.135E+00
RMM: 6 -0.163725138789E+04 0.10864E+00 -0.12816E-02 2488 0.658E-02 0.436E-01
RMM: 7 -0.163725399550E+04 -0.26076E-02 -0.68109E-03 2559 0.447E-02 0.427E-01
RMM: 8 -0.163725842324E+04 -0.44277E-02 -0.46526E-03 2558 0.346E-02 0.578E-01
RMM: 9 -0.163724844329E+04 0.99799E-02 -0.27328E-03 2520 0.298E-02 0.238E-01
RMM: 10 -0.163724802103E+04 0.42226E-03 -0.15728E-03 2490 0.250E-02 0.180E-01
RMM: 11 -0.163724757419E+04 0.44684E-03 -0.65779E-04 2441 0.175E-02 0.105E-01
RMM: 12 -0.163724745449E+04 0.11970E-03 -0.23174E-04 2350 0.101E-02 0.585E-02
RMM: 13 -0.163724739941E+04 0.55086E-04 -0.85874E-05 2257 0.586E-03 0.371E-02
RMM: 14 -0.163724737187E+04 0.27538E-04 -0.36283E-05 1674 0.355E-03 0.210E-02
RMM: 15 -0.163724736723E+04 0.46449E-05 -0.16716E-05 1421 0.248E-03
3812 T= 1569. E= -.14736866E+04 F= -.16372474E+04 E0= -.16372815E+04 EK= 0.58208E+02 SP= 0.11E+03 SK= 0.30E-01
Information: wavefunction orthogonal band 1199 0.8982
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163670871991E+04 0.53865E+00 -0.18018E+00 2421 0.989E-01 0.711E-01
RMM: 2 -0.163678643532E+04 -0.77715E-01 -0.43262E-01 2886 0.358E-01 0.995E-01
RMM: 3 -0.163714237452E+04 -0.35594E+00 -0.79092E-02 2604 0.156E-01 0.359E+00
RMM: 4 -0.163703960126E+04 0.10277E+00 -0.54721E-02 2516 0.127E-01 0.215E+00
RMM: 5 -0.163686525862E+04 0.17434E+00 -0.26112E-02 2500 0.904E-02 0.162E+00
RMM: 6 -0.163675578656E+04 0.10947E+00 -0.12955E-02 2484 0.664E-02 0.398E-01
RMM: 7 -0.163675817496E+04 -0.23884E-02 -0.69726E-03 2587 0.442E-02 0.419E-01
RMM: 8 -0.163676370869E+04 -0.55337E-02 -0.41754E-03 2526 0.338E-02 0.472E-01
RMM: 9 -0.163675629924E+04 0.74094E-02 -0.26731E-03 2533 0.283E-02 0.305E-01
RMM: 10 -0.163675413149E+04 0.21678E-02 -0.18107E-03 2521 0.259E-02 0.209E-01
RMM: 11 -0.163675357220E+04 0.55928E-03 -0.80463E-04 2459 0.192E-02 0.108E-01
RMM: 12 -0.163675339743E+04 0.17477E-03 -0.27735E-04 2393 0.111E-02 0.659E-02
RMM: 13 -0.163675333766E+04 0.59771E-04 -0.84871E-05 2252 0.610E-03 0.346E-02
RMM: 14 -0.163675332537E+04 0.12290E-04 -0.37132E-05 1680 0.341E-03 0.240E-02
RMM: 15 -0.163675331693E+04 0.84404E-05 -0.15675E-05 1426 0.238E-03
3813 T= 1548. E= -.14736546E+04 F= -.16367533E+04 E0= -.16367867E+04 EK= 0.57415E+02 SP= 0.11E+03 SK= 0.42E-01
Information: wavefunction orthogonal band 1205 0.8956
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163605349539E+04 0.69983E+00 -0.17228E+00 2422 0.972E-01 0.733E-01
RMM: 2 -0.163610453513E+04 -0.51040E-01 -0.41813E-01 2899 0.348E-01 0.561E-01
RMM: 3 -0.163694553009E+04 -0.84099E+00 -0.10420E-01 2573 0.168E-01 0.435E+00
RMM: 4 -0.163638439321E+04 0.56114E+00 -0.61867E-02 2472 0.142E-01 0.267E+00
RMM: 5 -0.163621630826E+04 0.16808E+00 -0.28234E-02 2542 0.961E-02 0.197E+00
RMM: 6 -0.163609998559E+04 0.11632E+00 -0.15013E-02 2494 0.699E-02 0.469E-01
RMM: 7 -0.163610342900E+04 -0.34434E-02 -0.85998E-03 2568 0.500E-02 0.418E-01
RMM: 8 -0.163610587142E+04 -0.24424E-02 -0.38909E-03 2486 0.347E-02 0.400E-01
RMM: 9 -0.163609961386E+04 0.62576E-02 -0.23171E-03 2494 0.265E-02 0.244E-01
RMM: 10 -0.163609762983E+04 0.19840E-02 -0.14304E-03 2495 0.238E-02 0.184E-01
RMM: 11 -0.163609717660E+04 0.45323E-03 -0.69753E-04 2452 0.178E-02 0.107E-01
RMM: 12 -0.163609707979E+04 0.96819E-04 -0.25106E-04 2346 0.106E-02 0.620E-02
RMM: 13 -0.163609700667E+04 0.73121E-04 -0.76380E-05 2177 0.572E-03 0.245E-02
RMM: 14 -0.163609700157E+04 0.50923E-05 -0.28633E-05 1607 0.298E-03
3814 T= 1521. E= -.14736282E+04 F= -.16360970E+04 E0= -.16361297E+04 EK= 0.56414E+02 SP= 0.11E+03 SK= 0.51E-01
Information: wavefunction orthogonal band 1210 0.8992
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163556392561E+04 0.53308E+00 -0.15705E+00 2421 0.927E-01 0.650E-01
RMM: 2 -0.163563091589E+04 -0.66990E-01 -0.39298E-01 2913 0.333E-01 0.961E-01
RMM: 3 -0.163592979804E+04 -0.29888E+00 -0.69748E-02 2572 0.147E-01 0.313E+00
RMM: 4 -0.163615012827E+04 -0.22033E+00 -0.54090E-02 2555 0.120E-01 0.335E+00
RMM: 5 -0.163564524267E+04 0.50489E+00 -0.25649E-02 2490 0.927E-02 0.111E+00
RMM: 6 -0.163561318845E+04 0.32054E-01 -0.13848E-02 2511 0.662E-02 0.584E-01
RMM: 7 -0.163560657460E+04 0.66138E-02 -0.44057E-03 2475 0.413E-02 0.309E-01
RMM: 8 -0.163560931344E+04 -0.27388E-02 -0.29863E-03 2536 0.298E-02 0.326E-01
RMM: 9 -0.163560936260E+04 -0.49159E-04 -0.25406E-03 2578 0.261E-02 0.332E-01
RMM: 10 -0.163560566755E+04 0.36951E-02 -0.17802E-03 2569 0.230E-02 0.180E-01
RMM: 11 -0.163560487363E+04 0.79392E-03 -0.74581E-04 2470 0.174E-02 0.107E-01
RMM: 12 -0.163560466855E+04 0.20509E-03 -0.27460E-04 2405 0.110E-02 0.664E-02
RMM: 13 -0.163560456406E+04 0.10449E-03 -0.82413E-05 2237 0.597E-03 0.301E-02
RMM: 14 -0.163560455337E+04 0.10683E-04 -0.30959E-05 1635 0.322E-03 0.221E-02
RMM: 15 -0.163560454335E+04 0.10021E-04 -0.12109E-05 1383 0.210E-03 0.136E-02
RMM: 16 -0.163560454067E+04 0.26861E-05 -0.61221E-06 1375 0.154E-03
3815 T= 1497. E= -.14736150E+04 F= -.16356045E+04 E0= -.16356378E+04 EK= 0.55550E+02 SP= 0.11E+03 SK= 0.53E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163537506853E+04 0.22947E+00 -0.15595E+00 2420 0.920E-01 0.643E-01
RMM: 2 -0.163543168417E+04 -0.56616E-01 -0.40079E-01 2910 0.330E-01 0.839E-01
RMM: 3 -0.163581118363E+04 -0.37950E+00 -0.69089E-02 2554 0.148E-01 0.359E+00
RMM: 4 -0.163578134816E+04 0.29835E-01 -0.45896E-02 2486 0.121E-01 0.319E+00
RMM: 5 -0.163543885040E+04 0.34250E+00 -0.20409E-02 2487 0.871E-02 0.707E-01
RMM: 6 -0.163542995012E+04 0.89003E-02 -0.99305E-03 2518 0.577E-02 0.557E-01
RMM: 7 -0.163541888206E+04 0.11068E-01 -0.45960E-03 2466 0.399E-02 0.358E-01
RMM: 8 -0.163542058511E+04 -0.17030E-02 -0.26074E-03 2499 0.301E-02 0.315E-01
RMM: 9 -0.163542327803E+04 -0.26929E-02 -0.28137E-03 2615 0.261E-02 0.361E-01
RMM: 10 -0.163541687469E+04 0.64033E-02 -0.16808E-03 2548 0.235E-02 0.174E-01
RMM: 11 -0.163541664677E+04 0.22791E-03 -0.66098E-04 2459 0.170E-02 0.929E-02
RMM: 12 -0.163541651426E+04 0.13252E-03 -0.23029E-04 2376 0.985E-03 0.636E-02
RMM: 13 -0.163541636977E+04 0.14449E-03 -0.70573E-05 2170 0.547E-03 0.241E-02
RMM: 14 -0.163541636288E+04 0.68817E-05 -0.23920E-05 1575 0.289E-03
3816 T= 1482. E= -.14736160E+04 F= -.16354164E+04 E0= -.16354508E+04 EK= 0.54984E+02 SP= 0.11E+03 SK= 0.50E-01
Information: wavefunction orthogonal band 1208 0.8997
Information: wavefunction orthogonal band 1210 0.8477
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163545735638E+04 -0.40987E-01 -0.14323E+00 2420 0.889E-01 0.656E-01
RMM: 2 -0.163552425626E+04 -0.66900E-01 -0.35885E-01 2904 0.315E-01 0.106E+00
RMM: 3 -0.163575059668E+04 -0.22634E+00 -0.61004E-02 2563 0.139E-01 0.285E+00
RMM: 4 -0.163601646187E+04 -0.26587E+00 -0.51354E-02 2511 0.120E-01 0.351E+00
RMM: 5 -0.163550167212E+04 0.51479E+00 -0.22903E-02 2490 0.898E-02 0.531E-01
RMM: 6 -0.163551234365E+04 -0.10672E-01 -0.11964E-02 2516 0.612E-02 0.626E-01
RMM: 7 -0.163549700408E+04 0.15340E-01 -0.46937E-03 2468 0.395E-02 0.391E-01
RMM: 8 -0.163549521564E+04 0.17884E-02 -0.24508E-03 2498 0.296E-02 0.214E-01
RMM: 9 -0.163549521953E+04 -0.38885E-05 -0.14858E-03 2501 0.229E-02 0.187E-01
RMM: 10 -0.163549780227E+04 -0.25827E-02 -0.15087E-03 2615 0.202E-02 0.251E-01
RMM: 11 -0.163549464049E+04 0.31618E-02 -0.85030E-04 2548 0.153E-02 0.119E-01
RMM: 12 -0.163549402709E+04 0.61340E-03 -0.23315E-04 2318 0.101E-02 0.419E-02
RMM: 13 -0.163549400806E+04 0.19029E-04 -0.67522E-05 2065 0.505E-03 0.274E-02
RMM: 14 -0.163549400137E+04 0.66967E-05 -0.27891E-05 1601 0.295E-03
3817 T= 1474. E= -.14736325E+04 F= -.16354940E+04 E0= -.16355293E+04 EK= 0.54687E+02 SP= 0.11E+03 SK= 0.45E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163561606768E+04 -0.12206E+00 -0.13992E+00 2420 0.872E-01 0.636E-01
RMM: 2 -0.163565441877E+04 -0.38351E-01 -0.35451E-01 2902 0.310E-01 0.492E-01
RMM: 3 -0.163650767338E+04 -0.85325E+00 -0.83911E-02 2554 0.155E-01 0.494E+00
RMM: 4 -0.163579409096E+04 0.71358E+00 -0.44661E-02 2454 0.125E-01 0.185E+00
RMM: 5 -0.163570604132E+04 0.88050E-01 -0.19533E-02 2522 0.827E-02 0.110E+00
RMM: 6 -0.163566610366E+04 0.39938E-01 -0.12273E-02 2525 0.586E-02 0.622E-01
RMM: 7 -0.163565480363E+04 0.11300E-01 -0.44495E-03 2466 0.404E-02 0.355E-01
RMM: 8 -0.163565514812E+04 -0.34449E-03 -0.17913E-03 2455 0.263E-02 0.262E-01
RMM: 9 -0.163565798544E+04 -0.28373E-02 -0.19719E-03 2586 0.223E-02 0.329E-01
RMM: 10 -0.163565350018E+04 0.44853E-02 -0.17085E-03 2596 0.230E-02 0.206E-01
RMM: 11 -0.163565280872E+04 0.69146E-03 -0.69066E-04 2468 0.170E-02 0.120E-01
RMM: 12 -0.163565262358E+04 0.18515E-03 -0.22848E-04 2316 0.101E-02 0.534E-02
RMM: 13 -0.163565258751E+04 0.36070E-04 -0.63586E-05 2078 0.525E-03 0.251E-02
RMM: 14 -0.163565258741E+04 0.94093E-07 -0.26499E-05 1608 0.276E-03
3818 T= 1469. E= -.14736422E+04 F= -.16356526E+04 E0= -.16356862E+04 EK= 0.54503E+02 SP= 0.11E+03 SK= 0.39E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163568656384E+04 -0.33976E-01 -0.14511E+00 2420 0.877E-01 0.657E-01
RMM: 2 -0.163574874291E+04 -0.62179E-01 -0.37784E-01 2915 0.316E-01 0.112E+00
RMM: 3 -0.163607474204E+04 -0.32600E+00 -0.66685E-02 2558 0.146E-01 0.357E+00
RMM: 4 -0.163589642027E+04 0.17832E+00 -0.54266E-02 2592 0.116E-01 0.161E+00
RMM: 5 -0.163581676283E+04 0.79657E-01 -0.23826E-02 2489 0.893E-02 0.137E+00
RMM: 6 -0.163574573407E+04 0.71029E-01 -0.93937E-03 2500 0.527E-02 0.667E-01
RMM: 7 -0.163572754203E+04 0.18192E-01 -0.65382E-03 2536 0.443E-02 0.318E-01
RMM: 8 -0.163572615203E+04 0.13900E-02 -0.19296E-03 2421 0.286E-02 0.215E-01
RMM: 9 -0.163572947245E+04 -0.33204E-02 -0.18840E-03 2546 0.246E-02 0.306E-01
RMM: 10 -0.163572820426E+04 0.12682E-02 -0.17283E-03 2608 0.208E-02 0.288E-01
RMM: 11 -0.163572575792E+04 0.24463E-02 -0.86050E-04 2512 0.178E-02 0.130E-01
RMM: 12 -0.163572552459E+04 0.23333E-03 -0.29933E-04 2374 0.111E-02 0.610E-02
RMM: 13 -0.163572543558E+04 0.89005E-04 -0.81373E-05 2215 0.595E-03 0.295E-02
RMM: 14 -0.163572542979E+04 0.57950E-05 -0.32857E-05 1634 0.328E-03
3819 T= 1463. E= -.14736521E+04 F= -.16357254E+04 E0= -.16357535E+04 EK= 0.54262E+02 SP= 0.11E+03 SK= 0.32E-01
Information: wavefunction orthogonal band 1201 0.8973
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163559459909E+04 0.13084E+00 -0.14683E+00 2420 0.871E-01 0.615E-01
RMM: 2 -0.163564753178E+04 -0.52933E-01 -0.38855E-01 2928 0.320E-01 0.853E-01
RMM: 3 -0.163603816501E+04 -0.39063E+00 -0.64749E-02 2569 0.142E-01 0.377E+00
RMM: 4 -0.163565947516E+04 0.37869E+00 -0.31007E-02 2477 0.107E-01 0.872E-01
RMM: 5 -0.163572757761E+04 -0.68102E-01 -0.15453E-02 2503 0.737E-02 0.147E+00
RMM: 6 -0.163564639847E+04 0.81179E-01 -0.66403E-03 2491 0.455E-02 0.480E-01
RMM: 7 -0.163563976285E+04 0.66356E-02 -0.37964E-03 2494 0.347E-02 0.401E-01
RMM: 8 -0.163563537658E+04 0.43863E-02 -0.17449E-03 2442 0.267E-02 0.218E-01
RMM: 9 -0.163563537635E+04 0.23624E-06 -0.12338E-03 2490 0.225E-02 0.197E-01
RMM: 10 -0.163563930437E+04 -0.39280E-02 -0.15596E-03 2667 0.203E-02 0.268E-01
RMM: 11 -0.163563541576E+04 0.38886E-02 -0.98993E-04 2595 0.158E-02 0.140E-01
RMM: 12 -0.163563481695E+04 0.59881E-03 -0.28731E-04 2351 0.108E-02 0.639E-02
RMM: 13 -0.163563474867E+04 0.68285E-04 -0.80828E-05 2183 0.585E-03 0.315E-02
RMM: 14 -0.163563473828E+04 0.10389E-04 -0.31463E-05 1640 0.313E-03 0.222E-02
RMM: 15 -0.163563472712E+04 0.11156E-04 -0.10103E-05 1379 0.197E-03 0.120E-02
RMM: 16 -0.163563472616E+04 0.96210E-06 -0.45444E-06 1340 0.134E-03
3820 T= 1453. E= -.14736425E+04 F= -.16356347E+04 E0= -.16356550E+04 EK= 0.53911E+02 SP= 0.11E+03 SK= 0.24E-01
Information: wavefunction orthogonal band 1208 0.8968
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163542617342E+04 0.20855E+00 -0.14590E+00 2421 0.859E-01 0.596E-01
RMM: 2 -0.163546717774E+04 -0.41004E-01 -0.39465E-01 2935 0.319E-01 0.434E-01
RMM: 3 -0.163621160096E+04 -0.74442E+00 -0.85411E-02 2543 0.159E-01 0.444E+00
RMM: 4 -0.163562919004E+04 0.58241E+00 -0.39985E-02 2464 0.119E-01 0.257E+00
RMM: 5 -0.163552962754E+04 0.99562E-01 -0.19111E-02 2527 0.819E-02 0.105E+00
RMM: 6 -0.163547593949E+04 0.53688E-01 -0.99318E-03 2549 0.543E-02 0.451E-01
RMM: 7 -0.163547093165E+04 0.50078E-02 -0.46884E-03 2472 0.411E-02 0.346E-01
RMM: 8 -0.163546832563E+04 0.26060E-02 -0.17870E-03 2448 0.269E-02 0.217E-01
RMM: 9 -0.163547309527E+04 -0.47696E-02 -0.18533E-03 2557 0.229E-02 0.333E-01
RMM: 10 -0.163546886313E+04 0.42321E-02 -0.16936E-03 2603 0.208E-02 0.228E-01
RMM: 11 -0.163546737601E+04 0.14871E-02 -0.68110E-04 2476 0.168E-02 0.894E-02
RMM: 12 -0.163546728303E+04 0.92977E-04 -0.22438E-04 2357 0.977E-03 0.611E-02
RMM: 13 -0.163546722144E+04 0.61594E-04 -0.67294E-05 2100 0.530E-03 0.294E-02
RMM: 14 -0.163546720555E+04 0.15890E-04 -0.27162E-05 1606 0.287E-03 0.177E-02
RMM: 15 -0.163546720323E+04 0.23159E-05 -0.90705E-06 1378 0.183E-03
3821 T= 1443. E= -.14736381E+04 F= -.16354672E+04 E0= -.16354798E+04 EK= 0.53522E+02 SP= 0.11E+03 SK= 0.16E-01
Information: wavefunction orthogonal band 1209 0.8701
Information: wavefunction orthogonal band 1210 0.8776
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163521972435E+04 0.24748E+00 -0.14069E+00 2420 0.856E-01 0.606E-01
RMM: 2 -0.163527114732E+04 -0.51423E-01 -0.37006E-01 2927 0.315E-01 0.885E-01
RMM: 3 -0.163560993291E+04 -0.33879E+00 -0.61924E-02 2584 0.139E-01 0.365E+00
RMM: 4 -0.163534700706E+04 0.26293E+00 -0.28249E-02 2482 0.100E-01 0.129E+00
RMM: 5 -0.163529480147E+04 0.52206E-01 -0.11762E-02 2514 0.646E-02 0.902E-01
RMM: 6 -0.163527084681E+04 0.23955E-01 -0.77873E-03 2530 0.471E-02 0.483E-01
RMM: 7 -0.163526118518E+04 0.96616E-02 -0.37660E-03 2477 0.359E-02 0.338E-01
RMM: 8 -0.163525933182E+04 0.18534E-02 -0.15445E-03 2434 0.252E-02 0.207E-01
RMM: 9 -0.163525943251E+04 -0.10068E-03 -0.12177E-03 2497 0.211E-02 0.208E-01
RMM: 10 -0.163525873734E+04 0.69517E-03 -0.78336E-04 2487 0.180E-02 0.128E-01
RMM: 11 -0.163525940852E+04 -0.67118E-03 -0.46942E-04 2490 0.125E-02 0.149E-01
RMM: 12 -0.163525859236E+04 0.81616E-03 -0.21856E-04 2371 0.806E-03 0.756E-02
RMM: 13 -0.163525843816E+04 0.15420E-03 -0.64781E-05 2056 0.516E-03 0.217E-02
RMM: 14 -0.163525843381E+04 0.43520E-05 -0.22062E-05 1558 0.262E-03
3822 T= 1432. E= -.14736397E+04 F= -.16352584E+04 E0= -.16352646E+04 EK= 0.53137E+02 SP= 0.11E+03 SK= 0.83E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163493535581E+04 0.32308E+00 -0.14328E+00 2421 0.871E-01 0.635E-01
RMM: 2 -0.163497795706E+04 -0.42601E-01 -0.36699E-01 2910 0.318E-01 0.585E-01
RMM: 3 -0.163579167201E+04 -0.81371E+00 -0.81315E-02 2584 0.153E-01 0.543E+00
RMM: 4 -0.163505006204E+04 0.74161E+00 -0.41118E-02 2453 0.123E-01 0.134E+00
RMM: 5 -0.163506682196E+04 -0.16760E-01 -0.19060E-02 2530 0.814E-02 0.139E+00
RMM: 6 -0.163499053330E+04 0.76289E-01 -0.12061E-02 2513 0.588E-02 0.673E-01
RMM: 7 -0.163497549342E+04 0.15040E-01 -0.47522E-03 2464 0.425E-02 0.361E-01
RMM: 8 -0.163497456758E+04 0.92584E-03 -0.16432E-03 2440 0.262E-02 0.194E-01
RMM: 9 -0.163497486819E+04 -0.30061E-03 -0.13561E-03 2509 0.218E-02 0.213E-01
RMM: 10 -0.163497681400E+04 -0.19458E-02 -0.13045E-03 2591 0.201E-02 0.262E-01
RMM: 11 -0.163497569919E+04 0.11148E-02 -0.11552E-03 2637 0.167E-02 0.202E-01
RMM: 12 -0.163497387444E+04 0.18247E-02 -0.42296E-04 2440 0.120E-02 0.615E-02
RMM: 13 -0.163497379768E+04 0.76767E-04 -0.88970E-05 2205 0.624E-03 0.327E-02
RMM: 14 -0.163497378064E+04 0.17036E-04 -0.39245E-05 1715 0.315E-03 0.192E-02
RMM: 15 -0.163497377399E+04 0.66470E-05 -0.11013E-05 1394 0.200E-03
3823 T= 1422. E= -.14736341E+04 F= -.16349738E+04 E0= -.16349742E+04 EK= 0.52744E+02 SP= 0.11E+03 SK= 0.26E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163460336290E+04 0.37042E+00 -0.14738E+00 2420 0.876E-01 0.631E-01
RMM: 2 -0.163466340595E+04 -0.60043E-01 -0.39152E-01 2909 0.325E-01 0.911E-01
RMM: 3 -0.163498117351E+04 -0.31777E+00 -0.65266E-02 2591 0.142E-01 0.350E+00
RMM: 4 -0.163506269685E+04 -0.81523E-01 -0.42782E-02 2527 0.111E-01 0.284E+00
RMM: 5 -0.163466478857E+04 0.39791E+00 -0.20211E-02 2486 0.844E-02 0.797E-01
RMM: 6 -0.163465572520E+04 0.90634E-02 -0.11127E-02 2532 0.580E-02 0.613E-01
RMM: 7 -0.163464785435E+04 0.78708E-02 -0.45714E-03 2473 0.398E-02 0.376E-01
RMM: 8 -0.163464519862E+04 0.26557E-02 -0.16619E-03 2439 0.256E-02 0.179E-01
RMM: 9 -0.163464581575E+04 -0.61713E-03 -0.12460E-03 2511 0.207E-02 0.211E-01
RMM: 10 -0.163464751173E+04 -0.16960E-02 -0.13416E-03 2623 0.196E-02 0.250E-01
RMM: 11 -0.163464582460E+04 0.16871E-02 -0.90719E-04 2579 0.155E-02 0.152E-01
RMM: 12 -0.163464468156E+04 0.11430E-02 -0.30106E-04 2390 0.108E-02 0.624E-02
RMM: 13 -0.163464458770E+04 0.93853E-04 -0.76468E-05 2174 0.577E-03 0.277E-02
RMM: 14 -0.163464457861E+04 0.90942E-05 -0.27314E-05 1599 0.298E-03
3824 T= 1412. E= -.14736356E+04 F= -.16346446E+04 E0= -.16346394E+04 EK= 0.52368E+02 SP= 0.11E+03 SK= 0.22E-04
Information: wavefunction orthogonal band 1207 0.8721
Information: wavefunction orthogonal band 1208 0.8675
Information: wavefunction orthogonal band 1210 0.8921
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163425336246E+04 0.39123E+00 -0.14554E+00 2421 0.870E-01 0.615E-01
RMM: 2 -0.163429501461E+04 -0.41652E-01 -0.39442E-01 2915 0.324E-01 0.521E-01
RMM: 3 -0.163514346224E+04 -0.84845E+00 -0.85274E-02 2548 0.160E-01 0.560E+00
RMM: 4 -0.163436744292E+04 0.77602E+00 -0.42102E-02 2468 0.123E-01 0.143E+00
RMM: 5 -0.163432622809E+04 0.41215E-01 -0.18181E-02 2464 0.871E-02 0.990E-01
RMM: 6 -0.163433114506E+04 -0.49170E-02 -0.91461E-03 2614 0.465E-02 0.779E-01
RMM: 7 -0.163429742980E+04 0.33715E-01 -0.49603E-03 2495 0.406E-02 0.349E-01
RMM: 8 -0.163429557361E+04 0.18562E-02 -0.18268E-03 2447 0.274E-02 0.199E-01
RMM: 9 -0.163430064916E+04 -0.50755E-02 -0.18329E-03 2567 0.225E-02 0.329E-01
RMM: 10 -0.163429659805E+04 0.40511E-02 -0.16036E-03 2600 0.203E-02 0.205E-01
RMM: 11 -0.163429515374E+04 0.14443E-02 -0.87335E-04 2539 0.168E-02 0.126E-01
RMM: 12 -0.163429470640E+04 0.44734E-03 -0.29904E-04 2403 0.113E-02 0.611E-02
RMM: 13 -0.163429463219E+04 0.74208E-04 -0.74834E-05 2190 0.583E-03 0.290E-02
RMM: 14 -0.163429462442E+04 0.77689E-05 -0.25138E-05 1586 0.296E-03
3825 T= 1403. E= -.14736353E+04 F= -.16342946E+04 E0= -.16342843E+04 EK= 0.52049E+02 SP= 0.11E+03 SK= 0.22E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163390266493E+04 0.39197E+00 -0.15006E+00 2421 0.887E-01 0.626E-01
RMM: 2 -0.163420870838E+04 -0.30604E+00 -0.42840E-01 2894 0.334E-01 0.307E+00
RMM: 3 -0.163397995071E+04 0.22876E+00 -0.63092E-02 2578 0.144E-01 0.129E+00
RMM: 4 -0.163421128084E+04 -0.23133E+00 -0.50994E-02 2599 0.112E-01 0.195E+00
RMM: 5 -0.163411047354E+04 0.10081E+00 -0.28110E-02 2525 0.857E-02 0.208E+00
RMM: 6 -0.163394755600E+04 0.16292E+00 -0.17044E-02 2529 0.728E-02 0.443E-01
RMM: 7 -0.163394788019E+04 -0.32419E-03 -0.62919E-03 2546 0.453E-02 0.315E-01
RMM: 8 -0.163395108691E+04 -0.32067E-02 -0.29372E-03 2479 0.309E-02 0.381E-01
RMM: 9 -0.163395024776E+04 0.83914E-03 -0.20987E-03 2515 0.247E-02 0.313E-01
RMM: 10 -0.163394655740E+04 0.36904E-02 -0.14838E-03 2527 0.219E-02 0.192E-01
RMM: 11 -0.163394581180E+04 0.74560E-03 -0.57566E-04 2445 0.157E-02 0.101E-01
RMM: 12 -0.163394564975E+04 0.16205E-03 -0.21141E-04 2352 0.935E-03 0.714E-02
RMM: 13 -0.163394550580E+04 0.14395E-03 -0.74783E-05 2178 0.552E-03 0.302E-02
RMM: 14 -0.163394549262E+04 0.13179E-04 -0.28801E-05 1617 0.316E-03 0.207E-02
RMM: 15 -0.163394548880E+04 0.38212E-05 -0.11779E-05 1382 0.215E-03
3826 T= 1397. E= -.14736276E+04 F= -.16339455E+04 E0= -.16339312E+04 EK= 0.51820E+02 SP= 0.11E+03 SK= 0.10E-01
Information: wavefunction orthogonal band 1209 0.8910
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163364152221E+04 0.30397E+00 -0.15442E+00 2422 0.910E-01 0.652E-01
RMM: 2 -0.163389905110E+04 -0.25753E+00 -0.40415E-01 2879 0.338E-01 0.285E+00
RMM: 3 -0.163372577682E+04 0.17327E+00 -0.63126E-02 2594 0.144E-01 0.139E+00
RMM: 4 -0.163415521951E+04 -0.42944E+00 -0.51136E-02 2613 0.109E-01 0.268E+00
RMM: 5 -0.163373101411E+04 0.42421E+00 -0.27599E-02 2520 0.878E-02 0.129E+00
RMM: 6 -0.163368484677E+04 0.46167E-01 -0.11343E-02 2495 0.620E-02 0.389E-01
RMM: 7 -0.163368646217E+04 -0.16154E-02 -0.61320E-03 2552 0.418E-02 0.406E-01
RMM: 8 -0.163368320500E+04 0.32572E-02 -0.25306E-03 2448 0.312E-02 0.215E-01
RMM: 9 -0.163368746102E+04 -0.42560E-02 -0.20534E-03 2554 0.247E-02 0.301E-01
RMM: 10 -0.163368567022E+04 0.17908E-02 -0.18509E-03 2627 0.209E-02 0.260E-01
RMM: 11 -0.163368269761E+04 0.29726E-02 -0.80590E-04 2503 0.164E-02 0.111E-01
RMM: 12 -0.163368240079E+04 0.29682E-03 -0.24685E-04 2356 0.101E-02 0.555E-02
RMM: 13 -0.163368234029E+04 0.60497E-04 -0.77092E-05 2154 0.550E-03 0.327E-02
RMM: 14 -0.163368232941E+04 0.10882E-04 -0.33811E-05 1673 0.338E-03 0.249E-02
RMM: 15 -0.163368232184E+04 0.75659E-05 -0.13395E-05 1398 0.231E-03
3827 T= 1396. E= -.14736135E+04 F= -.16336823E+04 E0= -.16336648E+04 EK= 0.51772E+02 SP= 0.11E+03 SK= 0.25E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163364979420E+04 0.32535E-01 -0.16353E+00 2421 0.931E-01 0.653E-01
RMM: 2 -0.163369420512E+04 -0.44411E-01 -0.40732E-01 2900 0.342E-01 0.531E-01
RMM: 3 -0.163452304753E+04 -0.82884E+00 -0.92164E-02 2571 0.163E-01 0.481E+00
RMM: 4 -0.163395558017E+04 0.56747E+00 -0.47994E-02 2461 0.128E-01 0.243E+00
RMM: 5 -0.163373480429E+04 0.22078E+00 -0.20890E-02 2522 0.874E-02 0.133E+00
RMM: 6 -0.163369624178E+04 0.38563E-01 -0.10840E-02 2495 0.600E-02 0.452E-01
RMM: 7 -0.163369401257E+04 0.22292E-02 -0.44804E-03 2473 0.411E-02 0.415E-01
RMM: 8 -0.163369277385E+04 0.12387E-02 -0.20037E-03 2447 0.287E-02 0.251E-01
RMM: 9 -0.163370014868E+04 -0.73748E-02 -0.26446E-03 2644 0.262E-02 0.390E-01
RMM: 10 -0.163369521479E+04 0.49339E-02 -0.26230E-03 2678 0.250E-02 0.279E-01
RMM: 11 -0.163369237478E+04 0.28400E-02 -0.11525E-03 2510 0.205E-02 0.112E-01
RMM: 12 -0.163369217794E+04 0.19684E-03 -0.39768E-04 2436 0.123E-02 0.799E-02
RMM: 13 -0.163369195541E+04 0.22253E-03 -0.11228E-04 2298 0.690E-03 0.407E-02
RMM: 14 -0.163369192274E+04 0.32669E-04 -0.35753E-05 1685 0.372E-03 0.244E-02
RMM: 15 -0.163369192180E+04 0.93966E-06 -0.14714E-05 1427 0.236E-03
3828 T= 1404. E= -.14736095E+04 F= -.16336919E+04 E0= -.16336722E+04 EK= 0.52077E+02 SP= 0.11E+03 SK= 0.46E-01
Information: wavefunction orthogonal band 1207 0.8912
Information: wavefunction orthogonal band 1210 0.8933
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163404117992E+04 -0.34926E+00 -0.15880E+00 2421 0.918E-01 0.644E-01
RMM: 2 -0.163408157408E+04 -0.40394E-01 -0.41440E-01 2906 0.338E-01 0.379E-01
RMM: 3 -0.163487331419E+04 -0.79174E+00 -0.91614E-02 2607 0.160E-01 0.481E+00
RMM: 4 -0.163415709967E+04 0.71621E+00 -0.35445E-02 2468 0.113E-01 0.166E+00
RMM: 5 -0.163412212608E+04 0.34974E-01 -0.20354E-02 2506 0.852E-02 0.102E+00
RMM: 6 -0.163411829916E+04 0.38269E-02 -0.10343E-02 2606 0.502E-02 0.811E-01
RMM: 7 -0.163408675468E+04 0.31544E-01 -0.53852E-03 2497 0.424E-02 0.370E-01
RMM: 8 -0.163408782602E+04 -0.10713E-02 -0.21491E-03 2466 0.284E-02 0.348E-01
RMM: 9 -0.163408739962E+04 0.42640E-03 -0.16581E-03 2514 0.217E-02 0.319E-01
RMM: 10 -0.163408493499E+04 0.24646E-02 -0.15551E-03 2574 0.233E-02 0.220E-01
RMM: 11 -0.163408473674E+04 0.19825E-03 -0.98509E-04 2533 0.192E-02 0.147E-01
RMM: 12 -0.163408421453E+04 0.52221E-03 -0.38517E-04 2442 0.126E-02 0.794E-02
RMM: 13 -0.163408407267E+04 0.14186E-03 -0.10711E-04 2283 0.688E-03 0.369E-02
RMM: 14 -0.163408405653E+04 0.16146E-04 -0.35738E-05 1680 0.359E-03 0.240E-02
RMM: 15 -0.163408405324E+04 0.32913E-05 -0.14674E-05 1414 0.224E-03
3829 T= 1424. E= -.14736298E+04 F= -.16340841E+04 E0= -.16340643E+04 EK= 0.52825E+02 SP= 0.11E+03 SK= 0.69E-01
Information: wavefunction orthogonal band 1205 0.8892
Information: wavefunction orthogonal band 1206 0.8741
Information: wavefunction orthogonal band 1208 0.8968
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163458147316E+04 -0.49742E+00 -0.14087E+00 2420 0.882E-01 0.643E-01
RMM: 2 -0.163464902006E+04 -0.67547E-01 -0.35128E-01 2898 0.319E-01 0.117E+00
RMM: 3 -0.163486453956E+04 -0.21552E+00 -0.58422E-02 2623 0.135E-01 0.303E+00
RMM: 4 -0.163466541127E+04 0.19913E+00 -0.25938E-02 2494 0.963E-02 0.958E-01
RMM: 5 -0.163467431461E+04 -0.89033E-02 -0.11541E-02 2525 0.619E-02 0.116E+00
RMM: 6 -0.163462845812E+04 0.45856E-01 -0.64428E-03 2514 0.431E-02 0.515E-01
RMM: 7 -0.163461962619E+04 0.88319E-02 -0.37284E-03 2494 0.364E-02 0.340E-01
RMM: 8 -0.163462054970E+04 -0.92351E-03 -0.20242E-03 2498 0.269E-02 0.341E-01
RMM: 9 -0.163462198900E+04 -0.14393E-02 -0.20513E-03 2615 0.234E-02 0.355E-01
RMM: 10 -0.163461888924E+04 0.30998E-02 -0.18388E-03 2630 0.229E-02 0.228E-01
RMM: 11 -0.163461763961E+04 0.12496E-02 -0.69873E-04 2477 0.170E-02 0.947E-02
RMM: 12 -0.163461752644E+04 0.11317E-03 -0.24380E-04 2378 0.978E-03 0.656E-02
RMM: 13 -0.163461737823E+04 0.14821E-03 -0.73230E-05 2168 0.560E-03 0.280E-02
RMM: 14 -0.163461736875E+04 0.94849E-05 -0.23731E-05 1579 0.296E-03
3830 T= 1450. E= -.14736522E+04 F= -.16346174E+04 E0= -.16346018E+04 EK= 0.53786E+02 SP= 0.11E+03 SK= 0.88E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163494615568E+04 -0.32878E+00 -0.14990E+00 2420 0.921E-01 0.729E-01
RMM: 2 -0.163501439661E+04 -0.68241E-01 -0.32989E-01 2856 0.325E-01 0.113E+00
RMM: 3 -0.163536008851E+04 -0.34569E+00 -0.67515E-02 2589 0.144E-01 0.371E+00
RMM: 4 -0.163521924681E+04 0.14084E+00 -0.51552E-02 2489 0.126E-01 0.226E+00
RMM: 5 -0.163509886326E+04 0.12038E+00 -0.24210E-02 2496 0.899E-02 0.144E+00
RMM: 6 -0.163498654487E+04 0.11232E+00 -0.11403E-02 2500 0.601E-02 0.455E-01
RMM: 7 -0.163498343106E+04 0.31138E-02 -0.60754E-03 2506 0.448E-02 0.407E-01
RMM: 8 -0.163498409697E+04 -0.66591E-03 -0.28575E-03 2474 0.323E-02 0.366E-01
RMM: 9 -0.163498399673E+04 0.10023E-03 -0.23702E-03 2555 0.251E-02 0.332E-01
RMM: 10 -0.163498047350E+04 0.35232E-02 -0.18845E-03 2570 0.241E-02 0.214E-01
RMM: 11 -0.163497966384E+04 0.80965E-03 -0.79308E-04 2462 0.183E-02 0.134E-01
RMM: 12 -0.163497941728E+04 0.24656E-03 -0.30172E-04 2395 0.115E-02 0.651E-02
RMM: 13 -0.163497934267E+04 0.74609E-04 -0.87842E-05 2226 0.624E-03 0.354E-02
RMM: 14 -0.163497932816E+04 0.14518E-04 -0.32674E-05 1645 0.347E-03 0.219E-02
RMM: 15 -0.163497932568E+04 0.24773E-05 -0.13942E-05 1415 0.227E-03
3831 T= 1473. E= -.14736494E+04 F= -.16349793E+04 E0= -.16349723E+04 EK= 0.54653E+02 SP= 0.11E+03 SK= 0.10E+00
Information: wavefunction orthogonal band 1210 0.8994
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163512363896E+04 -0.14431E+00 -0.15435E+00 2420 0.926E-01 0.687E-01
RMM: 2 -0.163516321857E+04 -0.39580E-01 -0.35317E-01 2864 0.330E-01 0.608E-01
RMM: 3 -0.163607247304E+04 -0.90925E+00 -0.97750E-02 2554 0.169E-01 0.585E+00
RMM: 4 -0.163545013399E+04 0.62234E+00 -0.53421E-02 2483 0.133E-01 0.219E+00
RMM: 5 -0.163523833194E+04 0.21180E+00 -0.22915E-02 2494 0.918E-02 0.136E+00
RMM: 6 -0.163516819363E+04 0.70138E-01 -0.13552E-02 2506 0.640E-02 0.474E-01
RMM: 7 -0.163516629954E+04 0.18941E-02 -0.79120E-03 2544 0.477E-02 0.411E-01
RMM: 8 -0.163516817915E+04 -0.18796E-02 -0.34618E-03 2489 0.330E-02 0.446E-01
RMM: 9 -0.163516226264E+04 0.59165E-02 -0.18633E-03 2482 0.243E-02 0.273E-01
RMM: 10 -0.163516102497E+04 0.12377E-02 -0.13782E-03 2511 0.226E-02 0.197E-01
RMM: 11 -0.163516041348E+04 0.61149E-03 -0.65465E-04 2435 0.174E-02 0.709E-02
RMM: 12 -0.163516041833E+04 -0.48521E-05 -0.20646E-04 2380 0.980E-03 0.562E-02
RMM: 13 -0.163516035945E+04 0.58881E-04 -0.83257E-05 2185 0.523E-03 0.326E-02
RMM: 14 -0.163516033262E+04 0.26827E-04 -0.29300E-05 1638 0.303E-03 0.197E-02
RMM: 15 -0.163516032557E+04 0.70537E-05 -0.10829E-05 1379 0.201E-03
3832 T= 1493. E= -.14736350E+04 F= -.16351603E+04 E0= -.16351627E+04 EK= 0.55382E+02 SP= 0.11E+03 SK= 0.11E+00
Information: wavefunction orthogonal band 1203 0.8994
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163527942512E+04 -0.11909E+00 -0.15054E+00 2421 0.894E-01 0.651E-01
RMM: 2 -0.163532562643E+04 -0.46201E-01 -0.38409E-01 2902 0.328E-01 0.597E-01
RMM: 3 -0.163602982337E+04 -0.70420E+00 -0.84324E-02 2562 0.157E-01 0.461E+00
RMM: 4 -0.163564189191E+04 0.38793E+00 -0.44173E-02 2486 0.121E-01 0.264E+00
RMM: 5 -0.163533823973E+04 0.30365E+00 -0.17741E-02 2475 0.838E-02 0.860E-01
RMM: 6 -0.163533136122E+04 0.68785E-02 -0.11202E-02 2545 0.575E-02 0.598E-01
RMM: 7 -0.163532307162E+04 0.82896E-02 -0.48984E-03 2483 0.407E-02 0.363E-01
RMM: 8 -0.163532284818E+04 0.22344E-03 -0.21341E-03 2469 0.278E-02 0.251E-01
RMM: 9 -0.163532492245E+04 -0.20743E-02 -0.18496E-03 2549 0.218E-02 0.310E-01
RMM: 10 -0.163532055572E+04 0.43667E-02 -0.13603E-03 2549 0.212E-02 0.170E-01
RMM: 11 -0.163532023427E+04 0.32144E-03 -0.59136E-04 2464 0.159E-02 0.894E-02
RMM: 12 -0.163532021233E+04 0.21948E-04 -0.22840E-04 2358 0.960E-03 0.728E-02
RMM: 13 -0.163532002861E+04 0.18371E-03 -0.77164E-05 2208 0.554E-03 0.303E-02
RMM: 14 -0.163532001722E+04 0.11388E-04 -0.26925E-05 1608 0.312E-03 0.181E-02
RMM: 15 -0.163532001426E+04 0.29658E-05 -0.10257E-05 1376 0.198E-03
3833 T= 1512. E= -.14736317E+04 F= -.16353200E+04 E0= -.16353298E+04 EK= 0.56092E+02 SP= 0.11E+03 SK= 0.11E+00
Information: wavefunction orthogonal band 1201 0.8971
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163548558706E+04 -0.16557E+00 -0.14398E+00 2420 0.872E-01 0.600E-01
RMM: 2 -0.163552152587E+04 -0.35939E-01 -0.36532E-01 2916 0.322E-01 0.387E-01
RMM: 3 -0.163643313697E+04 -0.91161E+00 -0.88228E-02 2573 0.160E-01 0.534E+00
RMM: 4 -0.163556070811E+04 0.87243E+00 -0.36875E-02 2450 0.118E-01 0.100E+00
RMM: 5 -0.163559097213E+04 -0.30264E-01 -0.17729E-02 2570 0.761E-02 0.128E+00
RMM: 6 -0.163553151630E+04 0.59456E-01 -0.89324E-03 2491 0.531E-02 0.580E-01
RMM: 7 -0.163552882345E+04 0.26929E-02 -0.43339E-03 2494 0.379E-02 0.415E-01
RMM: 8 -0.163552551739E+04 0.33061E-02 -0.18173E-03 2470 0.257E-02 0.209E-01
RMM: 9 -0.163553039624E+04 -0.48789E-02 -0.18585E-03 2599 0.216E-02 0.312E-01
RMM: 10 -0.163552524877E+04 0.51475E-02 -0.15505E-03 2611 0.205E-02 0.170E-01
RMM: 11 -0.163552475171E+04 0.49705E-03 -0.75625E-04 2511 0.164E-02 0.115E-01
RMM: 12 -0.163552431758E+04 0.43413E-03 -0.24372E-04 2386 0.993E-03 0.614E-02
RMM: 13 -0.163552423828E+04 0.79303E-04 -0.73717E-05 2165 0.565E-03 0.326E-02
RMM: 14 -0.163552422762E+04 0.10667E-04 -0.25477E-05 1606 0.311E-03 0.215E-02
RMM: 15 -0.163552422439E+04 0.32276E-05 -0.10146E-05 1376 0.202E-03
3834 T= 1532. E= -.14736471E+04 F= -.16355242E+04 E0= -.16355397E+04 EK= 0.56824E+02 SP= 0.10E+03 SK= 0.99E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163564928096E+04 -0.12505E+00 -0.15105E+00 2421 0.895E-01 0.630E-01
RMM: 2 -0.163571815827E+04 -0.68877E-01 -0.38372E-01 2906 0.329E-01 0.103E+00
RMM: 3 -0.163594879784E+04 -0.23064E+00 -0.64467E-02 2614 0.141E-01 0.295E+00
RMM: 4 -0.163607207637E+04 -0.12328E+00 -0.44116E-02 2503 0.115E-01 0.284E+00
RMM: 5 -0.163570923544E+04 0.36284E+00 -0.19845E-02 2479 0.844E-02 0.665E-01
RMM: 6 -0.163569944322E+04 0.97922E-02 -0.96941E-03 2547 0.548E-02 0.468E-01
RMM: 7 -0.163569165645E+04 0.77868E-02 -0.36175E-03 2454 0.357E-02 0.355E-01
RMM: 8 -0.163569132240E+04 0.33404E-03 -0.20056E-03 2485 0.272E-02 0.299E-01
RMM: 9 -0.163569528251E+04 -0.39601E-02 -0.23353E-03 2654 0.240E-02 0.385E-01
RMM: 10 -0.163568999665E+04 0.52859E-02 -0.14867E-03 2579 0.216E-02 0.171E-01
RMM: 11 -0.163568963318E+04 0.36347E-03 -0.64255E-04 2474 0.163E-02 0.938E-02
RMM: 12 -0.163568950833E+04 0.12485E-03 -0.22858E-04 2356 0.986E-03 0.596E-02
RMM: 13 -0.163568942220E+04 0.86132E-04 -0.63192E-05 2098 0.519E-03 0.310E-02
RMM: 14 -0.163568940408E+04 0.18125E-04 -0.25554E-05 1599 0.290E-03 0.215E-02
RMM: 15 -0.163568939936E+04 0.47146E-05 -0.98454E-06 1377 0.197E-03
3835 T= 1550. E= -.14736500E+04 F= -.16356894E+04 E0= -.16357091E+04 EK= 0.57506E+02 SP= 0.10E+03 SK= 0.85E-01
Information: wavefunction orthogonal band 1205 0.8842
Information: wavefunction orthogonal band 1208 0.8718
Information: wavefunction orthogonal band 1209 0.8898
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163571434506E+04 -0.24941E-01 -0.15784E+00 2420 0.918E-01 0.665E-01
RMM: 2 -0.163576028113E+04 -0.45936E-01 -0.39538E-01 2908 0.333E-01 0.617E-01
RMM: 3 -0.163653276011E+04 -0.77248E+00 -0.89881E-02 2575 0.162E-01 0.488E+00
RMM: 4 -0.163602382030E+04 0.50894E+00 -0.43455E-02 2485 0.122E-01 0.219E+00
RMM: 5 -0.163576511169E+04 0.25871E+00 -0.15899E-02 2477 0.804E-02 0.664E-01
RMM: 6 -0.163577235959E+04 -0.72479E-02 -0.10297E-02 2582 0.524E-02 0.638E-01
RMM: 7 -0.163575767327E+04 0.14686E-01 -0.45567E-03 2480 0.387E-02 0.361E-01
RMM: 8 -0.163575627946E+04 0.13938E-02 -0.22667E-03 2487 0.288E-02 0.219E-01
RMM: 9 -0.163575667313E+04 -0.39367E-03 -0.15054E-03 2485 0.239E-02 0.204E-01
RMM: 10 -0.163575888126E+04 -0.22081E-02 -0.16369E-03 2626 0.211E-02 0.262E-01
RMM: 11 -0.163575627976E+04 0.26015E-02 -0.10325E-03 2581 0.167E-02 0.148E-01
RMM: 12 -0.163575545258E+04 0.82718E-03 -0.33168E-04 2407 0.113E-02 0.748E-02
RMM: 13 -0.163575536968E+04 0.82904E-04 -0.97501E-05 2249 0.637E-03 0.462E-02
RMM: 14 -0.163575532374E+04 0.45931E-04 -0.32301E-05 1658 0.348E-03 0.172E-02
RMM: 15 -0.163575532356E+04 0.18287E-06 -0.10906E-05 1383 0.206E-03
3836 T= 1564. E= -.14736649E+04 F= -.16357553E+04 E0= -.16357765E+04 EK= 0.58035E+02 SP= 0.10E+03 SK= 0.68E-01
Information: wavefunction orthogonal band 1207 0.8905
Information: wavefunction orthogonal band 1210 0.8996
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163556845222E+04 0.18687E+00 -0.14574E+00 2420 0.891E-01 0.651E-01
RMM: 2 -0.163561133108E+04 -0.42879E-01 -0.35035E-01 2888 0.320E-01 0.610E-01
RMM: 3 -0.163638101181E+04 -0.76968E+00 -0.83708E-02 2596 0.154E-01 0.506E+00
RMM: 4 -0.163571673270E+04 0.66428E+00 -0.43325E-02 2458 0.124E-01 0.145E+00
RMM: 5 -0.163566582292E+04 0.50910E-01 -0.17913E-02 2524 0.799E-02 0.125E+00
RMM: 6 -0.163561565813E+04 0.50165E-01 -0.10342E-02 2502 0.548E-02 0.560E-01
RMM: 7 -0.163560659724E+04 0.90609E-02 -0.47664E-03 2514 0.404E-02 0.304E-01
RMM: 8 -0.163560652538E+04 0.71862E-04 -0.21213E-03 2463 0.278E-02 0.276E-01
RMM: 9 -0.163561033789E+04 -0.38125E-02 -0.21357E-03 2578 0.237E-02 0.335E-01
RMM: 10 -0.163560642873E+04 0.39092E-02 -0.19088E-03 2617 0.232E-02 0.258E-01
RMM: 11 -0.163560507589E+04 0.13528E-02 -0.93563E-04 2510 0.189E-02 0.129E-01
RMM: 12 -0.163560470939E+04 0.36650E-03 -0.29906E-04 2416 0.112E-02 0.666E-02
RMM: 13 -0.163560461498E+04 0.94409E-04 -0.94583E-05 2261 0.608E-03 0.347E-02
RMM: 14 -0.163560459287E+04 0.22110E-04 -0.29968E-05 1629 0.321E-03 0.192E-02
RMM: 15 -0.163560459225E+04 0.62372E-06 -0.13198E-05 1405 0.210E-03
3837 T= 1571. E= -.14736856E+04 F= -.16356046E+04 E0= -.16356243E+04 EK= 0.58283E+02 SP= 0.10E+03 SK= 0.50E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163502213687E+04 0.58246E+00 -0.13649E+00 2421 0.860E-01 0.637E-01
RMM: 2 -0.163508391434E+04 -0.61777E-01 -0.33502E-01 2881 0.313E-01 0.813E-01
RMM: 3 -0.163547973269E+04 -0.39582E+00 -0.68638E-02 2611 0.142E-01 0.371E+00
RMM: 4 -0.163528400923E+04 0.19572E+00 -0.53020E-02 2501 0.124E-01 0.236E+00
RMM: 5 -0.163524340332E+04 0.40606E-01 -0.31928E-02 2528 0.966E-02 0.172E+00
RMM: 6 -0.163506569149E+04 0.17771E+00 -0.13786E-02 2484 0.668E-02 0.498E-01
RMM: 7 -0.163505902470E+04 0.66668E-02 -0.65203E-03 2543 0.446E-02 0.317E-01
RMM: 8 -0.163506785775E+04 -0.88331E-02 -0.42121E-03 2541 0.330E-02 0.554E-01
RMM: 9 -0.163505774168E+04 0.10116E-01 -0.22630E-03 2504 0.269E-02 0.208E-01
RMM: 10 -0.163505743748E+04 0.30421E-03 -0.12474E-03 2499 0.217E-02 0.173E-01
RMM: 11 -0.163505722920E+04 0.20828E-03 -0.60966E-04 2438 0.166E-02 0.110E-01
RMM: 12 -0.163505695810E+04 0.27110E-03 -0.20184E-04 2378 0.962E-03 0.519E-02
RMM: 13 -0.163505691026E+04 0.47837E-04 -0.78075E-05 2181 0.511E-03 0.311E-02
RMM: 14 -0.163505689374E+04 0.16515E-04 -0.25367E-05 1602 0.301E-03 0.176E-02
RMM: 15 -0.163505689319E+04 0.55596E-06 -0.12422E-05 1405 0.205E-03
3838 T= 1566. E= -.14736948E+04 F= -.16350569E+04 E0= -.16350738E+04 EK= 0.58077E+02 SP= 0.10E+03 SK= 0.34E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163394504330E+04 0.11119E+01 -0.14455E+00 2421 0.878E-01 0.639E-01
RMM: 2 -0.163402125176E+04 -0.76208E-01 -0.35969E-01 2892 0.322E-01 0.113E+00
RMM: 3 -0.163421055416E+04 -0.18930E+00 -0.61661E-02 2634 0.137E-01 0.285E+00
RMM: 4 -0.163434448857E+04 -0.13393E+00 -0.41682E-02 2485 0.112E-01 0.264E+00
RMM: 5 -0.163401388194E+04 0.33061E+00 -0.18323E-02 2477 0.799E-02 0.814E-01
RMM: 6 -0.163398828764E+04 0.25594E-01 -0.87485E-03 2520 0.529E-02 0.361E-01
RMM: 7 -0.163398486343E+04 0.34242E-02 -0.37308E-03 2483 0.365E-02 0.317E-01
RMM: 8 -0.163398746955E+04 -0.26061E-02 -0.23979E-03 2502 0.281E-02 0.371E-01
RMM: 9 -0.163398501308E+04 0.24565E-02 -0.17388E-03 2533 0.222E-02 0.261E-01
RMM: 10 -0.163398363353E+04 0.13796E-02 -0.11336E-03 2521 0.202E-02 0.183E-01
RMM: 11 -0.163398294323E+04 0.69030E-03 -0.47437E-04 2434 0.145E-02 0.829E-02
RMM: 12 -0.163398282058E+04 0.12264E-03 -0.14917E-04 2304 0.812E-03 0.464E-02
RMM: 13 -0.163398278691E+04 0.33673E-04 -0.48350E-05 1811 0.413E-03 0.188E-02
RMM: 14 -0.163398278395E+04 0.29546E-05 -0.16576E-05 1449 0.241E-03
3839 T= 1545. E= -.14736796E+04 F= -.16339828E+04 E0= -.16339980E+04 EK= 0.57305E+02 SP= 0.10E+03 SK= 0.24E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163252257937E+04 0.14602E+01 -0.16047E+00 2420 0.917E-01 0.650E-01
RMM: 2 -0.163260054178E+04 -0.77962E-01 -0.41828E-01 2897 0.339E-01 0.122E+00
RMM: 3 -0.163276894525E+04 -0.16840E+00 -0.64419E-02 2612 0.143E-01 0.257E+00
RMM: 4 -0.163280690914E+04 -0.37964E-01 -0.37767E-02 2523 0.107E-01 0.239E+00
RMM: 5 -0.163259363209E+04 0.21328E+00 -0.15596E-02 2481 0.746E-02 0.720E-01
RMM: 6 -0.163257755475E+04 0.16077E-01 -0.91875E-03 2538 0.518E-02 0.508E-01
RMM: 7 -0.163256888535E+04 0.86694E-02 -0.43887E-03 2483 0.391E-02 0.366E-01
RMM: 8 -0.163256713181E+04 0.17535E-02 -0.18589E-03 2458 0.273E-02 0.181E-01
RMM: 9 -0.163257020597E+04 -0.30742E-02 -0.17030E-03 2544 0.229E-02 0.274E-01
RMM: 10 -0.163256966025E+04 0.54572E-03 -0.17788E-03 2646 0.210E-02 0.269E-01
RMM: 11 -0.163256668581E+04 0.29744E-02 -0.96328E-04 2563 0.169E-02 0.108E-01
RMM: 12 -0.163256630315E+04 0.38266E-03 -0.22615E-04 2315 0.993E-03 0.484E-02
RMM: 13 -0.163256627258E+04 0.30569E-04 -0.60729E-05 1995 0.493E-03 0.238E-02
RMM: 14 -0.163256626741E+04 0.51647E-05 -0.20939E-05 1544 0.267E-03
3840 T= 1514. E= -.14736281E+04 F= -.16325663E+04 E0= -.16325816E+04 EK= 0.56181E+02 SP= 0.10E+03 SK= 0.19E-01
Information: wavefunction orthogonal band 1208 0.8952
Information: wavefunction orthogonal band 1209 0.8792
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163132441896E+04 0.12419E+01 -0.16030E+00 2420 0.916E-01 0.639E-01
RMM: 2 -0.163145823430E+04 -0.13382E+00 -0.43338E-01 2904 0.339E-01 0.166E+00
RMM: 3 -0.163145842607E+04 -0.19176E-03 -0.61014E-02 2608 0.140E-01 0.181E+00
RMM: 4 -0.163179770774E+04 -0.33928E+00 -0.54819E-02 2499 0.124E-01 0.319E+00
RMM: 5 -0.163147238349E+04 0.32532E+00 -0.29593E-02 2510 0.948E-02 0.118E+00
RMM: 6 -0.163137344170E+04 0.98942E-01 -0.11752E-02 2483 0.634E-02 0.402E-01
RMM: 7 -0.163137346227E+04 -0.20566E-04 -0.60462E-03 2544 0.430E-02 0.355E-01
RMM: 8 -0.163137591472E+04 -0.24524E-02 -0.35165E-03 2503 0.334E-02 0.429E-01
RMM: 9 -0.163137379287E+04 0.21218E-02 -0.26962E-03 2552 0.274E-02 0.301E-01
RMM: 10 -0.163137012240E+04 0.36705E-02 -0.15654E-03 2527 0.224E-02 0.173E-01
RMM: 11 -0.163136945475E+04 0.66765E-03 -0.56481E-04 2447 0.156E-02 0.892E-02
RMM: 12 -0.163136932026E+04 0.13449E-03 -0.19231E-04 2315 0.921E-03 0.557E-02
RMM: 13 -0.163136924465E+04 0.75604E-04 -0.61536E-05 2026 0.503E-03 0.203E-02
RMM: 14 -0.163136923926E+04 0.53912E-05 -0.22066E-05 1531 0.266E-03
3841 T= 1489. E= -.14735868E+04 F= -.16313692E+04 E0= -.16313845E+04 EK= 0.55247E+02 SP= 0.10E+03 SK= 0.19E-01
Information: wavefunction orthogonal band 1210 0.8747
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163087116331E+04 0.49808E+00 -0.14663E+00 2421 0.867E-01 0.598E-01
RMM: 2 -0.163108988334E+04 -0.21872E+00 -0.42470E-01 2931 0.326E-01 0.219E+00
RMM: 3 -0.163095574703E+04 0.13414E+00 -0.57761E-02 2583 0.137E-01 0.132E+00
RMM: 4 -0.163140487906E+04 -0.44913E+00 -0.55189E-02 2560 0.116E-01 0.326E+00
RMM: 5 -0.163102676279E+04 0.37812E+00 -0.35217E-02 2539 0.975E-02 0.132E+00
RMM: 6 -0.163091649135E+04 0.11027E+00 -0.12840E-02 2477 0.677E-02 0.313E-01
RMM: 7 -0.163091835094E+04 -0.18596E-02 -0.66922E-03 2573 0.420E-02 0.335E-01
RMM: 8 -0.163091713185E+04 0.12191E-02 -0.27160E-03 2474 0.302E-02 0.303E-01
RMM: 9 -0.163091921037E+04 -0.20785E-02 -0.20941E-03 2539 0.235E-02 0.366E-01
RMM: 10 -0.163091478637E+04 0.44240E-02 -0.13019E-03 2515 0.214E-02 0.152E-01
RMM: 11 -0.163091459603E+04 0.19034E-03 -0.58388E-04 2480 0.147E-02 0.966E-02
RMM: 12 -0.163091429815E+04 0.29788E-03 -0.20441E-04 2348 0.907E-03 0.580E-02
RMM: 13 -0.163091419266E+04 0.10549E-03 -0.63242E-05 2076 0.515E-03 0.221E-02
RMM: 14 -0.163091418495E+04 0.77148E-05 -0.21062E-05 1523 0.269E-03
3842 T= 1483. E= -.14735765E+04 F= -.16309142E+04 E0= -.16309256E+04 EK= 0.55033E+02 SP= 0.10E+03 SK= 0.21E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163127221694E+04 -0.35802E+00 -0.13457E+00 2423 0.819E-01 0.582E-01
RMM: 2 -0.163131517753E+04 -0.42961E-01 -0.39793E-01 2953 0.310E-01 0.447E-01
RMM: 3 -0.163189155213E+04 -0.57637E+00 -0.78517E-02 2574 0.148E-01 0.364E+00
RMM: 4 -0.163148156045E+04 0.40999E+00 -0.40282E-02 2463 0.112E-01 0.178E+00
RMM: 5 -0.163143904155E+04 0.42519E-01 -0.20057E-02 2577 0.769E-02 0.208E+00
RMM: 6 -0.163131610883E+04 0.12293E+00 -0.12334E-02 2499 0.626E-02 0.410E-01
RMM: 7 -0.163131643927E+04 -0.33044E-03 -0.59515E-03 2524 0.442E-02 0.351E-01
RMM: 8 -0.163131750287E+04 -0.10636E-02 -0.22467E-03 2459 0.282E-02 0.320E-01
RMM: 9 -0.163131681877E+04 0.68410E-03 -0.17591E-03 2523 0.224E-02 0.304E-01
RMM: 10 -0.163131388143E+04 0.29373E-02 -0.12737E-03 2546 0.199E-02 0.158E-01
RMM: 11 -0.163131376868E+04 0.11276E-03 -0.62816E-04 2483 0.157E-02 0.113E-01
RMM: 12 -0.163131343382E+04 0.33486E-03 -0.27534E-04 2422 0.103E-02 0.703E-02
RMM: 13 -0.163131329249E+04 0.14132E-03 -0.72908E-05 2183 0.564E-03 0.303E-02
RMM: 14 -0.163131327779E+04 0.14706E-04 -0.27087E-05 1598 0.290E-03 0.186E-02
RMM: 15 -0.163131327214E+04 0.56523E-05 -0.10073E-05 1380 0.187E-03
3843 T= 1500. E= -.14736005E+04 F= -.16313133E+04 E0= -.16313173E+04 EK= 0.55654E+02 SP= 0.10E+03 SK= 0.22E-01
Information: wavefunction orthogonal band 1206 0.8805
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163215524635E+04 -0.84197E+00 -0.13442E+00 2425 0.817E-01 0.623E-01
RMM: 2 -0.163231413640E+04 -0.15889E+00 -0.40013E-01 2945 0.313E-01 0.194E+00
RMM: 3 -0.163228082938E+04 0.33307E-01 -0.55453E-02 2588 0.134E-01 0.174E+00
RMM: 4 -0.163282401899E+04 -0.54319E+00 -0.53566E-02 2584 0.109E-01 0.337E+00
RMM: 5 -0.163223675430E+04 0.58726E+00 -0.30846E-02 2526 0.936E-02 0.988E-01
RMM: 6 -0.163220471977E+04 0.32035E-01 -0.13741E-02 2516 0.645E-02 0.632E-01
RMM: 7 -0.163219889104E+04 0.58287E-02 -0.51983E-03 2513 0.404E-02 0.315E-01
RMM: 8 -0.163220417482E+04 -0.52838E-02 -0.31889E-03 2539 0.299E-02 0.381E-01
RMM: 9 -0.163219930877E+04 0.48660E-02 -0.26126E-03 2590 0.257E-02 0.281E-01
RMM: 10 -0.163219685160E+04 0.24572E-02 -0.13514E-03 2506 0.216E-02 0.203E-01
RMM: 11 -0.163219606003E+04 0.79156E-03 -0.57479E-04 2451 0.159E-02 0.103E-01
RMM: 12 -0.163219590557E+04 0.15446E-03 -0.21606E-04 2354 0.985E-03 0.524E-02
RMM: 13 -0.163219585634E+04 0.49230E-04 -0.58264E-05 2049 0.522E-03 0.229E-02
RMM: 14 -0.163219585204E+04 0.42988E-05 -0.22273E-05 1549 0.280E-03
3844 T= 1530. E= -.14736427E+04 F= -.16321959E+04 E0= -.16321908E+04 EK= 0.56744E+02 SP= 0.10E+03 SK= 0.20E-01
Information: wavefunction orthogonal band 1207 0.8903
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163295234431E+04 -0.75649E+00 -0.14312E+00 2421 0.854E-01 0.666E-01
RMM: 2 -0.163316055083E+04 -0.20821E+00 -0.40675E-01 2925 0.325E-01 0.203E+00
RMM: 3 -0.163308512596E+04 0.75425E-01 -0.63248E-02 2556 0.142E-01 0.168E+00
RMM: 4 -0.163398241421E+04 -0.89729E+00 -0.72868E-02 2604 0.124E-01 0.483E+00
RMM: 5 -0.163308252923E+04 0.89988E+00 -0.48738E-02 2554 0.119E-01 0.148E+00
RMM: 6 -0.163300078321E+04 0.81746E-01 -0.18623E-02 2482 0.822E-02 0.589E-01
RMM: 7 -0.163299718388E+04 0.35993E-02 -0.78467E-03 2543 0.470E-02 0.336E-01
RMM: 8 -0.163300682249E+04 -0.96386E-02 -0.42083E-03 2515 0.345E-02 0.519E-01
RMM: 9 -0.163299548348E+04 0.11339E-01 -0.27134E-03 2518 0.280E-02 0.257E-01
RMM: 10 -0.163299436363E+04 0.11198E-02 -0.13174E-03 2483 0.217E-02 0.199E-01
RMM: 11 -0.163299378644E+04 0.57719E-03 -0.72526E-04 2473 0.171E-02 0.121E-01
RMM: 12 -0.163299351111E+04 0.27533E-03 -0.29585E-04 2415 0.113E-02 0.679E-02
RMM: 13 -0.163299338884E+04 0.12226E-03 -0.98969E-05 2284 0.653E-03 0.339E-02
RMM: 14 -0.163299337381E+04 0.15031E-04 -0.36474E-05 1683 0.358E-03 0.213E-02
RMM: 15 -0.163299336829E+04 0.55256E-05 -0.15059E-05 1420 0.231E-03
3845 T= 1556. E= -.14736740E+04 F= -.16329934E+04 E0= -.16329810E+04 EK= 0.57736E+02 SP= 0.10E+03 SK= 0.14E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163325600622E+04 -0.26263E+00 -0.15692E+00 2420 0.897E-01 0.689E-01
RMM: 2 -0.163369127697E+04 -0.43527E+00 -0.43021E-01 2884 0.342E-01 0.341E+00
RMM: 3 -0.163333481438E+04 0.35646E+00 -0.74164E-02 2552 0.155E-01 0.126E+00
RMM: 4 -0.163429662556E+04 -0.96181E+00 -0.81279E-02 2577 0.134E-01 0.448E+00
RMM: 5 -0.163338162442E+04 0.91500E+00 -0.51234E-02 2548 0.121E-01 0.152E+00
RMM: 6 -0.163330120680E+04 0.80418E-01 -0.15529E-02 2473 0.776E-02 0.386E-01
RMM: 7 -0.163330162131E+04 -0.41452E-03 -0.66494E-03 2543 0.456E-02 0.395E-01
RMM: 8 -0.163330332860E+04 -0.17073E-02 -0.31472E-03 2479 0.330E-02 0.302E-01
RMM: 9 -0.163330436416E+04 -0.10356E-02 -0.21136E-03 2518 0.238E-02 0.341E-01
RMM: 10 -0.163330056492E+04 0.37992E-02 -0.19249E-03 2604 0.226E-02 0.207E-01
RMM: 11 -0.163329954557E+04 0.10193E-02 -0.85150E-04 2498 0.172E-02 0.129E-01
RMM: 12 -0.163329908172E+04 0.46385E-03 -0.32357E-04 2412 0.114E-02 0.662E-02
RMM: 13 -0.163329900939E+04 0.72334E-04 -0.90528E-05 2230 0.621E-03 0.326E-02
RMM: 14 -0.163329899285E+04 0.16532E-04 -0.37646E-05 1681 0.341E-03 0.206E-02
RMM: 15 -0.163329898940E+04 0.34530E-05 -0.15729E-05 1428 0.237E-03
3846 T= 1569. E= -.14736806E+04 F= -.16332990E+04 E0= -.16332830E+04 EK= 0.58211E+02 SP= 0.10E+03 SK= 0.68E-02
Information: wavefunction orthogonal band 1203 0.8834
Information: wavefunction orthogonal band 1210 0.8652
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163303063256E+04 0.26836E+00 -0.15548E+00 2421 0.901E-01 0.688E-01
RMM: 2 -0.163339674290E+04 -0.36611E+00 -0.41258E-01 2894 0.342E-01 0.328E+00
RMM: 3 -0.163310844454E+04 0.28830E+00 -0.70067E-02 2567 0.151E-01 0.124E+00
RMM: 4 -0.163365266332E+04 -0.54422E+00 -0.51921E-02 2553 0.118E-01 0.348E+00
RMM: 5 -0.163308529838E+04 0.56736E+00 -0.25733E-02 2489 0.906E-02 0.735E-01
RMM: 6 -0.163308610304E+04 -0.80466E-03 -0.11188E-02 2512 0.625E-02 0.606E-01
RMM: 7 -0.163307591968E+04 0.10183E-01 -0.49597E-03 2488 0.394E-02 0.403E-01
RMM: 8 -0.163307658691E+04 -0.66723E-03 -0.28367E-03 2525 0.297E-02 0.319E-01
RMM: 9 -0.163307685578E+04 -0.26887E-03 -0.20887E-03 2544 0.234E-02 0.337E-01
RMM: 10 -0.163307339358E+04 0.34622E-02 -0.15379E-03 2560 0.224E-02 0.207E-01
RMM: 11 -0.163307252204E+04 0.87153E-03 -0.82580E-04 2511 0.169E-02 0.120E-01
RMM: 12 -0.163307207317E+04 0.44887E-03 -0.26273E-04 2367 0.105E-02 0.614E-02
RMM: 13 -0.163307201221E+04 0.60959E-04 -0.81989E-05 2197 0.598E-03 0.340E-02
RMM: 14 -0.163307199015E+04 0.22065E-04 -0.29200E-05 1626 0.305E-03 0.184E-02
RMM: 15 -0.163307198812E+04 0.20320E-05 -0.11666E-05 1382 0.202E-03
3847 T= 1566. E= -.14736813E+04 F= -.16330720E+04 E0= -.16330557E+04 EK= 0.58093E+02 SP= 0.10E+03 SK= 0.21E-02
Information: wavefunction orthogonal band 1208 0.8945
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163238668419E+04 0.68531E+00 -0.15144E+00 2420 0.890E-01 0.650E-01
RMM: 2 -0.163245186996E+04 -0.65186E-01 -0.38745E-01 2907 0.334E-01 0.820E-01
RMM: 3 -0.163277673020E+04 -0.32486E+00 -0.71617E-02 2569 0.148E-01 0.280E+00
RMM: 4 -0.163281110826E+04 -0.34378E-01 -0.46659E-02 2467 0.122E-01 0.392E+00
RMM: 5 -0.163250355726E+04 0.30755E+00 -0.21244E-02 2485 0.877E-02 0.114E+00
RMM: 6 -0.163243287853E+04 0.70679E-01 -0.99662E-03 2493 0.615E-02 0.405E-01
RMM: 7 -0.163243291205E+04 -0.33523E-04 -0.53628E-03 2527 0.409E-02 0.387E-01
RMM: 8 -0.163243446979E+04 -0.15577E-02 -0.34499E-03 2546 0.295E-02 0.480E-01
RMM: 9 -0.163242806400E+04 0.64058E-02 -0.17091E-03 2492 0.241E-02 0.191E-01
RMM: 10 -0.163242790168E+04 0.16232E-03 -0.10686E-03 2498 0.200E-02 0.162E-01
RMM: 11 -0.163242786391E+04 0.37771E-04 -0.64048E-04 2490 0.157E-02 0.138E-01
RMM: 12 -0.163242749346E+04 0.37045E-03 -0.29962E-04 2426 0.112E-02 0.735E-02
RMM: 13 -0.163242735450E+04 0.13896E-03 -0.86042E-05 2232 0.600E-03 0.358E-02
RMM: 14 -0.163242733607E+04 0.18426E-04 -0.34701E-05 1668 0.330E-03 0.193E-02
RMM: 15 -0.163242733162E+04 0.44562E-05 -0.13717E-05 1399 0.216E-03
3848 T= 1550. E= -.14736704E+04 F= -.16324273E+04 E0= -.16324122E+04 EK= 0.57506E+02 SP= 0.10E+03 SK= 0.18E-03
Information: wavefunction orthogonal band 1209 0.8905
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163149670487E+04 0.93063E+00 -0.15384E+00 2420 0.903E-01 0.610E-01
RMM: 2 -0.163164374173E+04 -0.14704E+00 -0.39431E-01 2894 0.338E-01 0.174E+00
RMM: 3 -0.163162682625E+04 0.16915E-01 -0.60740E-02 2615 0.140E-01 0.181E+00
RMM: 4 -0.163212279523E+04 -0.49597E+00 -0.53824E-02 2522 0.120E-01 0.370E+00
RMM: 5 -0.163160697208E+04 0.51582E+00 -0.30008E-02 2504 0.980E-02 0.115E+00
RMM: 6 -0.163154228757E+04 0.64685E-01 -0.11013E-02 2481 0.650E-02 0.439E-01
RMM: 7 -0.163154426417E+04 -0.19766E-02 -0.55818E-03 2515 0.419E-02 0.435E-01
RMM: 8 -0.163154755289E+04 -0.32887E-02 -0.44646E-03 2575 0.332E-02 0.542E-01
RMM: 9 -0.163153855037E+04 0.90025E-02 -0.22464E-03 2513 0.273E-02 0.191E-01
RMM: 10 -0.163153867645E+04 -0.12608E-03 -0.11251E-03 2480 0.212E-02 0.174E-01
RMM: 11 -0.163153829228E+04 0.38417E-03 -0.63063E-04 2470 0.158E-02 0.118E-01
RMM: 12 -0.163153801370E+04 0.27858E-03 -0.22259E-04 2338 0.102E-02 0.532E-02
RMM: 13 -0.163153796444E+04 0.49267E-04 -0.82455E-05 2209 0.536E-03 0.293E-02
RMM: 14 -0.163153795398E+04 0.10457E-04 -0.28524E-05 1650 0.299E-03 0.228E-02
RMM: 15 -0.163153793877E+04 0.15211E-04 -0.12045E-05 1379 0.212E-03 0.123E-02
RMM: 16 -0.163153793729E+04 0.14813E-05 -0.55367E-06 1361 0.150E-03
3849 T= 1527. E= -.14736537E+04 F= -.16315379E+04 E0= -.16315245E+04 EK= 0.56633E+02 SP= 0.10E+03 SK= 0.63E-04
Information: wavefunction orthogonal band 1203 0.8864
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163064381688E+04 0.89412E+00 -0.16064E+00 2420 0.929E-01 0.592E-01
RMM: 2 -0.163073031669E+04 -0.86500E-01 -0.38808E-01 2890 0.339E-01 0.119E+00
RMM: 3 -0.163082573874E+04 -0.95422E-01 -0.62354E-02 2642 0.140E-01 0.215E+00
RMM: 4 -0.163130143610E+04 -0.47570E+00 -0.47529E-02 2542 0.111E-01 0.367E+00
RMM: 5 -0.163070846106E+04 0.59298E+00 -0.25030E-02 2490 0.920E-02 0.106E+00
RMM: 6 -0.163068832692E+04 0.20134E-01 -0.10395E-02 2505 0.615E-02 0.451E-01
RMM: 7 -0.163068693507E+04 0.13919E-02 -0.45708E-03 2500 0.389E-02 0.345E-01
RMM: 8 -0.163068670467E+04 0.23040E-03 -0.28305E-03 2520 0.294E-02 0.299E-01
RMM: 9 -0.163069268796E+04 -0.59833E-02 -0.30869E-03 2639 0.276E-02 0.388E-01
RMM: 10 -0.163068520384E+04 0.74841E-02 -0.19414E-03 2583 0.232E-02 0.227E-01
RMM: 11 -0.163068425976E+04 0.94408E-03 -0.86026E-04 2486 0.185E-02 0.122E-01
RMM: 12 -0.163068397774E+04 0.28202E-03 -0.30803E-04 2410 0.114E-02 0.641E-02
RMM: 13 -0.163068385844E+04 0.11930E-03 -0.83503E-05 2218 0.599E-03 0.332E-02
RMM: 14 -0.163068384114E+04 0.17303E-04 -0.31871E-05 1659 0.335E-03 0.226E-02
RMM: 15 -0.163068383404E+04 0.70994E-05 -0.13899E-05 1411 0.228E-03
3850 T= 1504. E= -.14736200E+04 F= -.16306838E+04 E0= -.16306723E+04 EK= 0.55787E+02 SP= 0.10E+03 SK= 0.27E-03
Information: wavefunction orthogonal band 1210 0.8928
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163025805784E+04 0.42578E+00 -0.15537E+00 2420 0.913E-01 0.659E-01
RMM: 2 -0.163034912699E+04 -0.91069E-01 -0.37929E-01 2895 0.332E-01 0.123E+00
RMM: 3 -0.163051987649E+04 -0.17075E+00 -0.63293E-02 2600 0.141E-01 0.279E+00
RMM: 4 -0.163070198989E+04 -0.18211E+00 -0.55375E-02 2565 0.117E-01 0.252E+00
RMM: 5 -0.163043908744E+04 0.26290E+00 -0.32920E-02 2527 0.955E-02 0.222E+00
RMM: 6 -0.163029887285E+04 0.14021E+00 -0.18145E-02 2518 0.773E-02 0.408E-01
RMM: 7 -0.163030315505E+04 -0.42822E-02 -0.73361E-03 2562 0.461E-02 0.401E-01
RMM: 8 -0.163030776541E+04 -0.46104E-02 -0.44878E-03 2524 0.340E-02 0.498E-01
RMM: 9 -0.163029776822E+04 0.99972E-02 -0.27423E-03 2519 0.296E-02 0.272E-01
RMM: 10 -0.163029644673E+04 0.13215E-02 -0.15041E-03 2486 0.243E-02 0.160E-01
RMM: 11 -0.163029619158E+04 0.25515E-03 -0.60393E-04 2423 0.168E-02 0.101E-01
RMM: 12 -0.163029603282E+04 0.15876E-03 -0.21448E-04 2369 0.997E-03 0.626E-02
RMM: 13 -0.163029601430E+04 0.18524E-04 -0.88197E-05 2278 0.579E-03 0.444E-02
RMM: 14 -0.163029595959E+04 0.54707E-04 -0.36220E-05 1682 0.350E-03 0.232E-02
RMM: 15 -0.163029595448E+04 0.51095E-05 -0.14454E-05 1416 0.237E-03
3851 T= 1493. E= -.14736035E+04 F= -.16302960E+04 E0= -.16302870E+04 EK= 0.55387E+02 SP= 0.10E+03 SK= 0.24E-03
Information: wavefunction orthogonal band 1208 0.8987
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163060522923E+04 -0.30927E+00 -0.14297E+00 2422 0.863E-01 0.623E-01
RMM: 2 -0.163068899362E+04 -0.83764E-01 -0.36505E-01 2912 0.317E-01 0.120E+00
RMM: 3 -0.163080068207E+04 -0.11169E+00 -0.55869E-02 2624 0.133E-01 0.237E+00
RMM: 4 -0.163099472516E+04 -0.19404E+00 -0.45776E-02 2539 0.110E-01 0.238E+00
RMM: 5 -0.163073662530E+04 0.25810E+00 -0.26390E-02 2518 0.871E-02 0.185E+00
RMM: 6 -0.163064585503E+04 0.90770E-01 -0.13495E-02 2508 0.678E-02 0.357E-01
RMM: 7 -0.163064767975E+04 -0.18247E-02 -0.48188E-03 2489 0.420E-02 0.421E-01
RMM: 8 -0.163064944792E+04 -0.17682E-02 -0.34237E-03 2529 0.307E-02 0.369E-01
RMM: 9 -0.163064503395E+04 0.44140E-02 -0.20007E-03 2512 0.239E-02 0.267E-01
RMM: 10 -0.163064300923E+04 0.20247E-02 -0.11517E-03 2494 0.214E-02 0.136E-01
RMM: 11 -0.163064263011E+04 0.37912E-03 -0.43638E-04 2418 0.141E-02 0.817E-02
RMM: 12 -0.163064258269E+04 0.47420E-04 -0.15086E-04 2306 0.795E-03 0.557E-02
RMM: 13 -0.163064249664E+04 0.86051E-04 -0.54070E-05 1905 0.447E-03 0.265E-02
RMM: 14 -0.163064249096E+04 0.56811E-05 -0.19580E-05 1503 0.272E-03
3852 T= 1502. E= -.14735995E+04 F= -.16306425E+04 E0= -.16306374E+04 EK= 0.55715E+02 SP= 0.10E+03 SK= 0.20E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163170296929E+04 -0.10605E+01 -0.14450E+00 2421 0.870E-01 0.633E-01
RMM: 2 -0.163181007971E+04 -0.10711E+00 -0.37231E-01 2916 0.319E-01 0.163E+00
RMM: 3 -0.163186589677E+04 -0.55817E-01 -0.56908E-02 2570 0.136E-01 0.208E+00
RMM: 4 -0.163227516556E+04 -0.40927E+00 -0.52456E-02 2501 0.120E-01 0.383E+00
RMM: 5 -0.163178037046E+04 0.49480E+00 -0.29483E-02 2504 0.981E-02 0.905E-01
RMM: 6 -0.163174978418E+04 0.30586E-01 -0.97615E-03 2485 0.617E-02 0.459E-01
RMM: 7 -0.163174342966E+04 0.63545E-02 -0.51353E-03 2500 0.410E-02 0.389E-01
RMM: 8 -0.163174077699E+04 0.26527E-02 -0.24521E-03 2453 0.308E-02 0.231E-01
RMM: 9 -0.163174397933E+04 -0.32023E-02 -0.17613E-03 2528 0.241E-02 0.283E-01
RMM: 10 -0.163174264397E+04 0.13354E-02 -0.17040E-03 2612 0.201E-02 0.242E-01
RMM: 11 -0.163174015077E+04 0.24932E-02 -0.76802E-04 2497 0.166E-02 0.966E-02
RMM: 12 -0.163174001116E+04 0.13961E-03 -0.24099E-04 2381 0.980E-03 0.585E-02
RMM: 13 -0.163173988969E+04 0.12147E-03 -0.85992E-05 2220 0.517E-03 0.356E-02
RMM: 14 -0.163173987238E+04 0.17305E-04 -0.28373E-05 1623 0.318E-03 0.261E-02
RMM: 15 -0.163173985906E+04 0.13326E-04 -0.11387E-05 1378 0.211E-03 0.127E-02
RMM: 16 -0.163173985737E+04 0.16916E-05 -0.56881E-06 1334 0.149E-03
3853 T= 1530. E= -.14736241E+04 F= -.16317399E+04 E0= -.16317390E+04 EK= 0.56763E+02 SP= 0.10E+03 SK= 0.52E-03
Information: wavefunction orthogonal band 1201 0.8866
Information: wavefunction orthogonal band 1204 0.8975
Information: wavefunction orthogonal band 1210 0.8921
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163326157263E+04 -0.15217E+01 -0.14154E+00 2420 0.864E-01 0.677E-01
RMM: 2 -0.163333550384E+04 -0.73931E-01 -0.36432E-01 2913 0.315E-01 0.117E+00
RMM: 3 -0.163357111039E+04 -0.23561E+00 -0.60853E-02 2577 0.138E-01 0.308E+00
RMM: 4 -0.163341156981E+04 0.15954E+00 -0.34924E-02 2473 0.109E-01 0.193E+00
RMM: 5 -0.163338206161E+04 0.29508E-01 -0.17221E-02 2491 0.777E-02 0.119E+00
RMM: 6 -0.163330776607E+04 0.74296E-01 -0.84084E-03 2508 0.516E-02 0.506E-01
RMM: 7 -0.163330212684E+04 0.56392E-02 -0.43104E-03 2472 0.400E-02 0.421E-01
RMM: 8 -0.163330013268E+04 0.19942E-02 -0.23052E-03 2474 0.295E-02 0.282E-01
RMM: 9 -0.163330522214E+04 -0.50895E-02 -0.26871E-03 2628 0.257E-02 0.382E-01
RMM: 10 -0.163329869910E+04 0.65230E-02 -0.20978E-03 2613 0.234E-02 0.179E-01
RMM: 11 -0.163329787021E+04 0.82889E-03 -0.65488E-04 2458 0.165E-02 0.973E-02
RMM: 12 -0.163329775949E+04 0.11072E-03 -0.23033E-04 2353 0.982E-03 0.532E-02
RMM: 13 -0.163329771115E+04 0.48342E-04 -0.70445E-05 2133 0.519E-03 0.386E-02
RMM: 14 -0.163329768347E+04 0.27677E-04 -0.27575E-05 1602 0.308E-03 0.220E-02
RMM: 15 -0.163329767376E+04 0.97146E-05 -0.10236E-05 1378 0.201E-03
3854 T= 1570. E= -.14736659E+04 F= -.16332977E+04 E0= -.16333006E+04 EK= 0.58226E+02 SP= 0.10E+03 SK= 0.25E-02
Information: wavefunction orthogonal band 1202 0.8961
Information: wavefunction orthogonal band 1206 0.8998
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163475448755E+04 -0.14568E+01 -0.12705E+00 2420 0.826E-01 0.662E-01
RMM: 2 -0.163478705637E+04 -0.32569E-01 -0.31942E-01 2907 0.300E-01 0.485E-01
RMM: 3 -0.163586723979E+04 -0.10802E+01 -0.93759E-02 2540 0.165E-01 0.610E+00
RMM: 4 -0.163485762167E+04 0.10096E+01 -0.44922E-02 2452 0.128E-01 0.159E+00
RMM: 5 -0.163485506135E+04 0.25603E-02 -0.19841E-02 2497 0.873E-02 0.116E+00
RMM: 6 -0.163480253599E+04 0.52525E-01 -0.88105E-03 2545 0.499E-02 0.519E-01
RMM: 7 -0.163478931351E+04 0.13222E-01 -0.46711E-03 2471 0.411E-02 0.341E-01
RMM: 8 -0.163478798273E+04 0.13308E-02 -0.17761E-03 2438 0.275E-02 0.218E-01
RMM: 9 -0.163479173813E+04 -0.37554E-02 -0.17144E-03 2545 0.216E-02 0.304E-01
RMM: 10 -0.163479032444E+04 0.14137E-02 -0.17406E-03 2642 0.204E-02 0.250E-01
RMM: 11 -0.163478731907E+04 0.30054E-02 -0.87938E-04 2539 0.170E-02 0.104E-01
RMM: 12 -0.163478718566E+04 0.13341E-03 -0.27082E-04 2369 0.108E-02 0.629E-02
RMM: 13 -0.163478712756E+04 0.58093E-04 -0.75519E-05 2147 0.557E-03 0.350E-02
RMM: 14 -0.163478710549E+04 0.22070E-04 -0.29352E-05 1630 0.308E-03 0.192E-02
RMM: 15 -0.163478710066E+04 0.48345E-05 -0.96952E-06 1374 0.191E-03
3855 T= 1605. E= -.14737020E+04 F= -.16347871E+04 E0= -.16347923E+04 EK= 0.59557E+02 SP= 0.10E+03 SK= 0.97E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163564206128E+04 -0.85496E+00 -0.13319E+00 2420 0.855E-01 0.698E-01
RMM: 2 -0.163588433487E+04 -0.24227E+00 -0.32667E-01 2864 0.309E-01 0.267E+00
RMM: 3 -0.163573961996E+04 0.14471E+00 -0.59104E-02 2565 0.139E-01 0.160E+00
RMM: 4 -0.163583454074E+04 -0.94921E-01 -0.28325E-02 2506 0.985E-02 0.201E+00
RMM: 5 -0.163569759450E+04 0.13695E+00 -0.12700E-02 2478 0.657E-02 0.707E-01
RMM: 6 -0.163568564158E+04 0.11953E-01 -0.68727E-03 2515 0.474E-02 0.455E-01
RMM: 7 -0.163567920343E+04 0.64381E-02 -0.43005E-03 2542 0.348E-02 0.367E-01
RMM: 8 -0.163567661640E+04 0.25870E-02 -0.26876E-03 2519 0.296E-02 0.283E-01
RMM: 9 -0.163567888896E+04 -0.22726E-02 -0.20472E-03 2556 0.257E-02 0.329E-01
RMM: 10 -0.163567792345E+04 0.96551E-03 -0.17615E-03 2612 0.207E-02 0.259E-01
RMM: 11 -0.163567498108E+04 0.29424E-02 -0.68069E-04 2493 0.154E-02 0.901E-02
RMM: 12 -0.163567484068E+04 0.14041E-03 -0.19123E-04 2304 0.903E-03 0.446E-02
RMM: 13 -0.163567481186E+04 0.28819E-04 -0.59181E-05 1993 0.463E-03 0.262E-02
RMM: 14 -0.163567480000E+04 0.11853E-04 -0.25798E-05 1592 0.286E-03 0.182E-02
RMM: 15 -0.163567479613E+04 0.38749E-05 -0.98506E-06 1378 0.192E-03
3856 T= 1623. E= -.14737236E+04 F= -.16356748E+04 E0= -.16356795E+04 EK= 0.60195E+02 SP= 0.10E+03 SK= 0.26E-01
Information: wavefunction orthogonal band 1209 0.8842
Information: wavefunction orthogonal band 1210 0.8992
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163570355046E+04 -0.28750E-01 -0.14383E+00 2420 0.898E-01 0.687E-01
RMM: 2 -0.163606031000E+04 -0.35676E+00 -0.34062E-01 2841 0.321E-01 0.315E+00
RMM: 3 -0.163578275156E+04 0.27756E+00 -0.64629E-02 2560 0.146E-01 0.140E+00
RMM: 4 -0.163659350630E+04 -0.81075E+00 -0.72559E-02 2548 0.130E-01 0.418E+00
RMM: 5 -0.163578466725E+04 0.80884E+00 -0.45384E-02 2533 0.116E-01 0.119E+00
RMM: 6 -0.163574010827E+04 0.44559E-01 -0.12352E-02 2481 0.696E-02 0.392E-01
RMM: 7 -0.163574142784E+04 -0.13196E-02 -0.68693E-03 2575 0.432E-02 0.398E-01
RMM: 8 -0.163574228636E+04 -0.85852E-03 -0.36957E-03 2492 0.353E-02 0.355E-01
RMM: 9 -0.163574501644E+04 -0.27301E-02 -0.31532E-03 2591 0.283E-02 0.403E-01
RMM: 10 -0.163573870934E+04 0.63071E-02 -0.22316E-03 2579 0.246E-02 0.200E-01
RMM: 11 -0.163573729403E+04 0.14153E-02 -0.71547E-04 2456 0.175E-02 0.912E-02
RMM: 12 -0.163573718099E+04 0.11303E-03 -0.23815E-04 2357 0.101E-02 0.648E-02
RMM: 13 -0.163573709270E+04 0.88299E-04 -0.86172E-05 2228 0.576E-03 0.317E-02
RMM: 14 -0.163573706980E+04 0.22898E-04 -0.29928E-05 1639 0.340E-03 0.184E-02
RMM: 15 -0.163573706639E+04 0.34036E-05 -0.12608E-05 1392 0.217E-03
3857 T= 1615. E= -.14737047E+04 F= -.16357371E+04 E0= -.16357377E+04 EK= 0.59927E+02 SP= 0.10E+03 SK= 0.52E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163517867101E+04 0.55840E+00 -0.15002E+00 2420 0.912E-01 0.701E-01
RMM: 2 -0.163534242269E+04 -0.16375E+00 -0.36839E-01 2884 0.326E-01 0.182E+00
RMM: 3 -0.163534172743E+04 0.69525E-03 -0.62829E-02 2577 0.142E-01 0.212E+00
RMM: 4 -0.163612512694E+04 -0.78340E+00 -0.72191E-02 2562 0.128E-01 0.454E+00
RMM: 5 -0.163529524164E+04 0.82989E+00 -0.50106E-02 2550 0.120E-01 0.155E+00
RMM: 6 -0.163521953821E+04 0.75703E-01 -0.16204E-02 2474 0.785E-02 0.455E-01
RMM: 7 -0.163522091088E+04 -0.13727E-02 -0.83519E-03 2577 0.465E-02 0.397E-01
RMM: 8 -0.163522403385E+04 -0.31230E-02 -0.39421E-03 2493 0.356E-02 0.388E-01
RMM: 9 -0.163522292216E+04 0.11117E-02 -0.32145E-03 2563 0.285E-02 0.384E-01
RMM: 10 -0.163521702625E+04 0.58959E-02 -0.20224E-03 2527 0.256E-02 0.191E-01
RMM: 11 -0.163521639876E+04 0.62749E-03 -0.86050E-04 2458 0.190E-02 0.109E-01
RMM: 12 -0.163521622465E+04 0.17411E-03 -0.30175E-04 2408 0.116E-02 0.745E-02
RMM: 13 -0.163521608817E+04 0.13647E-03 -0.10582E-04 2302 0.646E-03 0.397E-02
RMM: 14 -0.163521604800E+04 0.40170E-04 -0.36319E-05 1693 0.377E-03 0.218E-02
RMM: 15 -0.163521604482E+04 0.31867E-05 -0.14770E-05 1420 0.241E-03
3858 T= 1590. E= -.14736757E+04 F= -.16352160E+04 E0= -.16352096E+04 EK= 0.58976E+02 SP= 0.10E+03 SK= 0.81E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163446260437E+04 0.75344E+00 -0.15048E+00 2420 0.911E-01 0.670E-01
RMM: 2 -0.163485325900E+04 -0.39065E+00 -0.39689E-01 2885 0.332E-01 0.347E+00
RMM: 3 -0.163453762756E+04 0.31563E+00 -0.67452E-02 2557 0.150E-01 0.132E+00
RMM: 4 -0.163472971684E+04 -0.19209E+00 -0.39616E-02 2607 0.104E-01 0.190E+00
RMM: 5 -0.163457162953E+04 0.15809E+00 -0.18928E-02 2486 0.738E-02 0.123E+00
RMM: 6 -0.163450512578E+04 0.66504E-01 -0.98243E-03 2512 0.553E-02 0.401E-01
RMM: 7 -0.163450533742E+04 -0.21164E-03 -0.49426E-03 2529 0.398E-02 0.354E-01
RMM: 8 -0.163450321635E+04 0.21211E-02 -0.22777E-03 2467 0.285E-02 0.234E-01
RMM: 9 -0.163450798444E+04 -0.47681E-02 -0.24646E-03 2612 0.253E-02 0.394E-01
RMM: 10 -0.163450247052E+04 0.55139E-02 -0.15372E-03 2570 0.209E-02 0.176E-01
RMM: 11 -0.163450181144E+04 0.65907E-03 -0.55879E-04 2452 0.153E-02 0.102E-01
RMM: 12 -0.163450159664E+04 0.21480E-03 -0.19225E-04 2310 0.894E-03 0.531E-02
RMM: 13 -0.163450152622E+04 0.70419E-04 -0.53307E-05 1931 0.462E-03 0.248E-02
RMM: 14 -0.163450152259E+04 0.36300E-05 -0.23932E-05 1566 0.282E-03
3859 T= 1557. E= -.14736548E+04 F= -.16345015E+04 E0= -.16344882E+04 EK= 0.57747E+02 SP= 0.10E+03 SK= 0.11E+00
Information: wavefunction orthogonal band 1209 0.8927
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163382578556E+04 0.67574E+00 -0.15407E+00 2420 0.934E-01 0.706E-01
RMM: 2 -0.163463709103E+04 -0.81131E+00 -0.41336E-01 2834 0.340E-01 0.494E+00
RMM: 3 -0.163389205864E+04 0.74503E+00 -0.83946E-02 2519 0.167E-01 0.122E+00
RMM: 4 -0.163430237673E+04 -0.41032E+00 -0.74212E-02 2587 0.131E-01 0.259E+00
RMM: 5 -0.163409564184E+04 0.20673E+00 -0.48173E-02 2544 0.110E-01 0.231E+00
RMM: 6 -0.163386589464E+04 0.22975E+00 -0.22211E-02 2500 0.853E-02 0.418E-01
RMM: 7 -0.163386888212E+04 -0.29875E-02 -0.92955E-03 2565 0.512E-02 0.420E-01
RMM: 8 -0.163386537909E+04 0.35030E-02 -0.31654E-03 2444 0.351E-02 0.271E-01
RMM: 9 -0.163387436217E+04 -0.89831E-02 -0.36211E-03 2587 0.304E-02 0.497E-01
RMM: 10 -0.163386452960E+04 0.98326E-02 -0.21792E-03 2549 0.258E-02 0.216E-01
RMM: 11 -0.163386370639E+04 0.82321E-03 -0.78293E-04 2457 0.182E-02 0.129E-01
RMM: 12 -0.163386351401E+04 0.19237E-03 -0.29451E-04 2340 0.113E-02 0.676E-02
RMM: 13 -0.163386344394E+04 0.70073E-04 -0.92154E-05 2249 0.613E-03 0.367E-02
RMM: 14 -0.163386342574E+04 0.18196E-04 -0.37814E-05 1703 0.354E-03 0.215E-02
RMM: 15 -0.163386342732E+04 -0.15787E-05 -0.22106E-05 1510 0.262E-03
3860 T= 1524. E= -.14736443E+04 F= -.16338634E+04 E0= -.16338465E+04 EK= 0.56541E+02 SP= 0.10E+03 SK= 0.12E+00
Information: wavefunction orthogonal band 1210 0.8755
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163336934758E+04 0.49408E+00 -0.15571E+00 2421 0.930E-01 0.693E-01
RMM: 2 -0.163353863913E+04 -0.16929E+00 -0.38939E-01 2884 0.330E-01 0.194E+00
RMM: 3 -0.163352553962E+04 0.13100E-01 -0.62846E-02 2571 0.143E-01 0.216E+00
RMM: 4 -0.163417391217E+04 -0.64837E+00 -0.68885E-02 2539 0.129E-01 0.430E+00
RMM: 5 -0.163348776992E+04 0.68614E+00 -0.45329E-02 2546 0.115E-01 0.126E+00
RMM: 6 -0.163341494207E+04 0.72828E-01 -0.14001E-02 2467 0.732E-02 0.473E-01
RMM: 7 -0.163341247472E+04 0.24673E-02 -0.61266E-03 2522 0.436E-02 0.420E-01
RMM: 8 -0.163341041691E+04 0.20578E-02 -0.29273E-03 2459 0.332E-02 0.291E-01
RMM: 9 -0.163340897746E+04 0.14395E-02 -0.18015E-03 2477 0.272E-02 0.194E-01
RMM: 10 -0.163341135666E+04 -0.23792E-02 -0.13151E-03 2524 0.212E-02 0.270E-01
RMM: 11 -0.163340992357E+04 0.14331E-02 -0.10147E-03 2555 0.167E-02 0.201E-01
RMM: 12 -0.163340851318E+04 0.14104E-02 -0.47696E-04 2461 0.126E-02 0.844E-02
RMM: 13 -0.163340828358E+04 0.22961E-03 -0.11188E-04 2289 0.703E-03 0.293E-02
RMM: 14 -0.163340827455E+04 0.90247E-05 -0.42437E-05 1728 0.364E-03
3861 T= 1496. E= -.14736415E+04 F= -.16334083E+04 E0= -.16333914E+04 EK= 0.55499E+02 SP= 0.10E+03 SK= 0.12E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163314036671E+04 0.26792E+00 -0.15722E+00 2420 0.919E-01 0.682E-01
RMM: 2 -0.163329831089E+04 -0.15794E+00 -0.40154E-01 2901 0.335E-01 0.186E+00
RMM: 3 -0.163330043604E+04 -0.21251E-02 -0.64035E-02 2564 0.144E-01 0.207E+00
RMM: 4 -0.163408810737E+04 -0.78767E+00 -0.70058E-02 2548 0.129E-01 0.490E+00
RMM: 5 -0.163320561313E+04 0.88249E+00 -0.42993E-02 2524 0.116E-01 0.876E-01
RMM: 6 -0.163319640598E+04 0.92071E-02 -0.13286E-02 2491 0.701E-02 0.677E-01
RMM: 7 -0.163318461576E+04 0.11790E-01 -0.53733E-03 2470 0.438E-02 0.393E-01
RMM: 8 -0.163318808246E+04 -0.34667E-02 -0.40593E-03 2535 0.350E-02 0.359E-01
RMM: 9 -0.163318780329E+04 0.27918E-03 -0.29227E-03 2562 0.273E-02 0.359E-01
RMM: 10 -0.163318227221E+04 0.55311E-02 -0.19462E-03 2545 0.245E-02 0.220E-01
RMM: 11 -0.163318184227E+04 0.42994E-03 -0.95102E-04 2485 0.192E-02 0.166E-01
RMM: 12 -0.163318121194E+04 0.63033E-03 -0.34891E-04 2412 0.126E-02 0.676E-02
RMM: 13 -0.163318112356E+04 0.88382E-04 -0.96173E-05 2275 0.660E-03 0.317E-02
RMM: 14 -0.163318111909E+04 0.44684E-05 -0.37688E-05 1705 0.345E-03
3862 T= 1474. E= -.14736408E+04 F= -.16331811E+04 E0= -.16331663E+04 EK= 0.54697E+02 SP= 0.10E+03 SK= 0.12E+00
Information: wavefunction orthogonal band 1202 0.8987
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163308928753E+04 0.91836E-01 -0.16608E+00 2420 0.944E-01 0.693E-01
RMM: 2 -0.163315051639E+04 -0.61229E-01 -0.40491E-01 2903 0.342E-01 0.826E-01
RMM: 3 -0.163357466742E+04 -0.42415E+00 -0.80137E-02 2550 0.157E-01 0.342E+00
RMM: 4 -0.163383306586E+04 -0.25840E+00 -0.53103E-02 2484 0.128E-01 0.490E+00
RMM: 5 -0.163313634251E+04 0.69672E+00 -0.24551E-02 2467 0.981E-02 0.546E-01
RMM: 6 -0.163313830886E+04 -0.19663E-02 -0.91584E-03 2507 0.633E-02 0.498E-01
RMM: 7 -0.163314218076E+04 -0.38719E-02 -0.55996E-03 2514 0.405E-02 0.496E-01
RMM: 8 -0.163313549413E+04 0.66866E-02 -0.37284E-03 2524 0.324E-02 0.368E-01
RMM: 9 -0.163313217222E+04 0.33219E-02 -0.18769E-03 2480 0.270E-02 0.209E-01
RMM: 10 -0.163313218606E+04 -0.13838E-04 -0.99163E-04 2470 0.203E-02 0.168E-01
RMM: 11 -0.163313297385E+04 -0.78780E-03 -0.56797E-04 2474 0.140E-02 0.150E-01
RMM: 12 -0.163313211853E+04 0.85532E-03 -0.39640E-04 2492 0.103E-02 0.120E-01
RMM: 13 -0.163313152805E+04 0.59048E-03 -0.12513E-04 2317 0.700E-03 0.385E-02
RMM: 14 -0.163313150464E+04 0.23418E-04 -0.40099E-05 1698 0.378E-03 0.217E-02
RMM: 15 -0.163313150004E+04 0.45940E-05 -0.16065E-05 1460 0.239E-03
3863 T= 1458. E= -.14736509E+04 F= -.16331315E+04 E0= -.16331189E+04 EK= 0.54091E+02 SP= 0.11E+03 SK= 0.11E+00
Information: wavefunction orthogonal band 1203 0.8882
Information: wavefunction orthogonal band 1210 0.8947
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163301230622E+04 0.11920E+00 -0.16590E+00 2420 0.952E-01 0.670E-01
RMM: 2 -0.163305164559E+04 -0.39339E-01 -0.38236E-01 2882 0.340E-01 0.477E-01
RMM: 3 -0.163414606752E+04 -0.10944E+01 -0.10234E-01 2550 0.172E-01 0.586E+00
RMM: 4 -0.163320914292E+04 0.93692E+00 -0.46995E-02 2454 0.131E-01 0.229E+00
RMM: 5 -0.163307817873E+04 0.13096E+00 -0.19221E-02 2525 0.844E-02 0.867E-01
RMM: 6 -0.163307167308E+04 0.65057E-02 -0.11304E-02 2555 0.571E-02 0.602E-01
RMM: 7 -0.163305627234E+04 0.15401E-01 -0.51245E-03 2478 0.405E-02 0.470E-01
RMM: 8 -0.163305336314E+04 0.29092E-02 -0.19343E-03 2432 0.287E-02 0.244E-01
RMM: 9 -0.163306255703E+04 -0.91939E-02 -0.32239E-03 2679 0.273E-02 0.515E-01
RMM: 10 -0.163305386877E+04 0.86883E-02 -0.26150E-03 2648 0.270E-02 0.250E-01
RMM: 11 -0.163305312584E+04 0.74293E-03 -0.14199E-03 2565 0.215E-02 0.155E-01
RMM: 12 -0.163305234354E+04 0.78230E-03 -0.44778E-04 2459 0.134E-02 0.832E-02
RMM: 13 -0.163305219747E+04 0.14607E-03 -0.12975E-04 2296 0.744E-03 0.400E-02
RMM: 14 -0.163305217507E+04 0.22399E-04 -0.44144E-05 1828 0.394E-03 0.272E-02
RMM: 15 -0.163305216299E+04 0.12075E-04 -0.21001E-05 1495 0.264E-03 0.178E-02
RMM: 16 -0.163305216048E+04 0.25123E-05 -0.97267E-06 1379 0.195E-03
3864 T= 1442. E= -.14736598E+04 F= -.16330522E+04 E0= -.16330416E+04 EK= 0.53500E+02 SP= 0.11E+03 SK= 0.89E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163271278929E+04 0.33937E+00 -0.16348E+00 2420 0.942E-01 0.731E-01
RMM: 2 -0.163277005829E+04 -0.57269E-01 -0.38392E-01 2869 0.341E-01 0.808E-01
RMM: 3 -0.163333059996E+04 -0.56054E+00 -0.84506E-02 2544 0.159E-01 0.392E+00
RMM: 4 -0.163341402690E+04 -0.83427E-01 -0.58888E-02 2486 0.134E-01 0.479E+00
RMM: 5 -0.163277425340E+04 0.63977E+00 -0.28065E-02 2482 0.102E-01 0.819E-01
RMM: 6 -0.163276956463E+04 0.46888E-02 -0.13391E-02 2554 0.663E-02 0.632E-01
RMM: 7 -0.163276087924E+04 0.86854E-02 -0.65797E-03 2482 0.449E-02 0.603E-01
RMM: 8 -0.163275372507E+04 0.71542E-02 -0.29826E-03 2451 0.345E-02 0.256E-01
RMM: 9 -0.163276118459E+04 -0.74595E-02 -0.33087E-03 2579 0.297E-02 0.386E-01
RMM: 10 -0.163275462441E+04 0.65602E-02 -0.21260E-03 2575 0.233E-02 0.242E-01
RMM: 11 -0.163275257742E+04 0.20470E-02 -0.90387E-04 2474 0.194E-02 0.110E-01
RMM: 12 -0.163275247729E+04 0.10013E-03 -0.34555E-04 2419 0.125E-02 0.783E-02
RMM: 13 -0.163275239163E+04 0.85662E-04 -0.11005E-04 2291 0.676E-03 0.394E-02
RMM: 14 -0.163275235990E+04 0.31726E-04 -0.43311E-05 1737 0.377E-03 0.254E-02
RMM: 15 -0.163275234983E+04 0.10066E-04 -0.15860E-05 1446 0.244E-03 0.141E-02
RMM: 16 -0.163275234958E+04 0.25156E-06 -0.74057E-06 1378 0.170E-03
3865 T= 1422. E= -.14736596E+04 F= -.16327523E+04 E0= -.16327447E+04 EK= 0.52755E+02 SP= 0.11E+03 SK= 0.68E-01
Information: wavefunction orthogonal band 1207 0.8994
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163221778472E+04 0.53457E+00 -0.16972E+00 2420 0.962E-01 0.711E-01
RMM: 2 -0.163230424668E+04 -0.86462E-01 -0.38387E-01 2870 0.347E-01 0.107E+00
RMM: 3 -0.163250682188E+04 -0.20258E+00 -0.72922E-02 2565 0.151E-01 0.253E+00
RMM: 4 -0.163257184588E+04 -0.65024E-01 -0.47027E-02 2488 0.120E-01 0.302E+00
RMM: 5 -0.163235769490E+04 0.21415E+00 -0.21359E-02 2508 0.839E-02 0.188E+00
RMM: 6 -0.163226289545E+04 0.94799E-01 -0.13179E-02 2506 0.659E-02 0.531E-01
RMM: 7 -0.163226454401E+04 -0.16486E-02 -0.75431E-03 2552 0.471E-02 0.406E-01
RMM: 8 -0.163227275382E+04 -0.82098E-02 -0.55031E-03 2565 0.374E-02 0.548E-01
RMM: 9 -0.163225847883E+04 0.14275E-01 -0.32879E-03 2531 0.313E-02 0.258E-01
RMM: 10 -0.163225781404E+04 0.66478E-03 -0.16552E-03 2480 0.261E-02 0.209E-01
RMM: 11 -0.163225715331E+04 0.66073E-03 -0.72401E-04 2431 0.184E-02 0.103E-01
RMM: 12 -0.163225698623E+04 0.16708E-03 -0.25019E-04 2393 0.107E-02 0.665E-02
RMM: 13 -0.163225688356E+04 0.10266E-03 -0.78534E-05 2244 0.576E-03 0.265E-02
RMM: 14 -0.163225687739E+04 0.61696E-05 -0.32193E-05 1647 0.316E-03
3866 T= 1399. E= -.14736295E+04 F= -.16322569E+04 E0= -.16322518E+04 EK= 0.51917E+02 SP= 0.11E+03 SK= 0.44E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163193733623E+04 0.31955E+00 -0.17976E+00 2420 0.988E-01 0.695E-01
RMM: 2 -0.163205339934E+04 -0.11606E+00 -0.39736E-01 2861 0.353E-01 0.143E+00
RMM: 3 -0.163211848496E+04 -0.65086E-01 -0.69523E-02 2579 0.150E-01 0.201E+00
RMM: 4 -0.163295003062E+04 -0.83155E+00 -0.68084E-02 2555 0.130E-01 0.563E+00
RMM: 5 -0.163199005192E+04 0.95998E+00 -0.36681E-02 2496 0.111E-01 0.686E-01
RMM: 6 -0.163200213385E+04 -0.12082E-01 -0.16226E-02 2524 0.728E-02 0.705E-01
RMM: 7 -0.163198302648E+04 0.19107E-01 -0.63383E-03 2464 0.476E-02 0.491E-01
RMM: 8 -0.163198138495E+04 0.16415E-02 -0.44875E-03 2520 0.388E-02 0.334E-01
RMM: 9 -0.163199018328E+04 -0.87983E-02 -0.37925E-03 2579 0.328E-02 0.502E-01
RMM: 10 -0.163198143700E+04 0.87463E-02 -0.28787E-03 2584 0.280E-02 0.282E-01
RMM: 11 -0.163197890996E+04 0.25270E-02 -0.11294E-03 2485 0.205E-02 0.177E-01
RMM: 12 -0.163197842843E+04 0.48152E-03 -0.41231E-04 2408 0.134E-02 0.816E-02
RMM: 13 -0.163197829034E+04 0.13809E-03 -0.10853E-04 2288 0.708E-03 0.363E-02
RMM: 14 -0.163197827438E+04 0.15962E-04 -0.37895E-05 1700 0.362E-03 0.194E-02
RMM: 15 -0.163197827368E+04 0.70799E-06 -0.16658E-05 1461 0.227E-03
3867 T= 1385. E= -.14736010E+04 F= -.16319783E+04 E0= -.16319739E+04 EK= 0.51385E+02 SP= 0.11E+03 SK= 0.23E-01
Information: wavefunction orthogonal band 1209 0.8991
Information: wavefunction orthogonal band 1210 0.8724
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163222880714E+04 -0.25053E+00 -0.15706E+00 2421 0.907E-01 0.614E-01
RMM: 2 -0.163234573463E+04 -0.11693E+00 -0.38592E-01 2898 0.334E-01 0.167E+00
RMM: 3 -0.163235887936E+04 -0.13145E-01 -0.58569E-02 2606 0.138E-01 0.189E+00
RMM: 4 -0.163257259464E+04 -0.21372E+00 -0.37936E-02 2494 0.108E-01 0.308E+00
RMM: 5 -0.163229905951E+04 0.27354E+00 -0.19046E-02 2486 0.813E-02 0.739E-01
RMM: 6 -0.163227619975E+04 0.22860E-01 -0.79212E-03 2500 0.540E-02 0.426E-01
RMM: 7 -0.163227020271E+04 0.59970E-02 -0.36082E-03 2459 0.369E-02 0.369E-01
RMM: 8 -0.163226901764E+04 0.11851E-02 -0.19693E-03 2458 0.285E-02 0.215E-01
RMM: 9 -0.163227107841E+04 -0.20608E-02 -0.18132E-03 2563 0.239E-02 0.255E-01
RMM: 10 -0.163227228814E+04 -0.12097E-02 -0.17389E-03 2625 0.207E-02 0.318E-01
RMM: 11 -0.163226848435E+04 0.38038E-02 -0.86129E-04 2517 0.172E-02 0.104E-01
RMM: 12 -0.163226823845E+04 0.24591E-03 -0.21874E-04 2334 0.967E-03 0.515E-02
RMM: 13 -0.163226820476E+04 0.33682E-04 -0.70567E-05 2117 0.508E-03 0.316E-02
RMM: 14 -0.163226818559E+04 0.19173E-04 -0.25753E-05 1608 0.295E-03 0.188E-02
RMM: 15 -0.163226818223E+04 0.33609E-05 -0.10913E-05 1382 0.201E-03
3868 T= 1388. E= -.14736179E+04 F= -.16322682E+04 E0= -.16322624E+04 EK= 0.51474E+02 SP= 0.11E+03 SK= 0.78E-02
Information: wavefunction orthogonal band 1204 0.8985
Information: wavefunction orthogonal band 1206 0.8854
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163290781284E+04 -0.63963E+00 -0.12885E+00 2420 0.808E-01 0.582E-01
RMM: 2 -0.163297731545E+04 -0.69503E-01 -0.34475E-01 2902 0.307E-01 0.115E+00
RMM: 3 -0.163307532333E+04 -0.98008E-01 -0.51735E-02 2607 0.128E-01 0.229E+00
RMM: 4 -0.163355317010E+04 -0.47785E+00 -0.47383E-02 2513 0.112E-01 0.392E+00
RMM: 5 -0.163294977519E+04 0.60339E+00 -0.23777E-02 2495 0.904E-02 0.539E-01
RMM: 6 -0.163295661202E+04 -0.68368E-02 -0.95213E-03 2523 0.581E-02 0.499E-01
RMM: 7 -0.163294592102E+04 0.10691E-01 -0.42102E-03 2464 0.375E-02 0.339E-01
RMM: 8 -0.163294528809E+04 0.63293E-03 -0.19716E-03 2461 0.280E-02 0.289E-01
RMM: 9 -0.163294739535E+04 -0.21073E-02 -0.18895E-03 2577 0.220E-02 0.335E-01
RMM: 10 -0.163294363608E+04 0.37593E-02 -0.12142E-03 2556 0.198E-02 0.148E-01
RMM: 11 -0.163294328212E+04 0.35396E-03 -0.43412E-04 2452 0.135E-02 0.963E-02
RMM: 12 -0.163294301347E+04 0.26865E-03 -0.15602E-04 2307 0.790E-03 0.485E-02
RMM: 13 -0.163294297064E+04 0.42834E-04 -0.53402E-05 1927 0.456E-03 0.269E-02
RMM: 14 -0.163294295403E+04 0.16609E-04 -0.19986E-05 1513 0.266E-03 0.140E-02
RMM: 15 -0.163294295348E+04 0.54993E-06 -0.75383E-06 1366 0.165E-03
3869 T= 1403. E= -.14736465E+04 F= -.16329430E+04 E0= -.16329332E+04 EK= 0.52032E+02 SP= 0.11E+03 SK= 0.94E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163358285668E+04 -0.63990E+00 -0.14233E+00 2420 0.869E-01 0.663E-01
RMM: 2 -0.163365956963E+04 -0.76713E-01 -0.34545E-01 2868 0.316E-01 0.101E+00
RMM: 3 -0.163383538934E+04 -0.17582E+00 -0.63753E-02 2573 0.140E-01 0.251E+00
RMM: 4 -0.163410201833E+04 -0.26663E+00 -0.50352E-02 2531 0.117E-01 0.374E+00
RMM: 5 -0.163368988104E+04 0.41214E+00 -0.24093E-02 2486 0.892E-02 0.141E+00
RMM: 6 -0.163362324285E+04 0.66638E-01 -0.13241E-02 2506 0.666E-02 0.523E-01
RMM: 7 -0.163362490079E+04 -0.16579E-02 -0.70998E-03 2548 0.453E-02 0.401E-01
RMM: 8 -0.163363492350E+04 -0.10023E-01 -0.51139E-03 2563 0.365E-02 0.532E-01
RMM: 9 -0.163362034801E+04 0.14575E-01 -0.31070E-03 2542 0.297E-02 0.280E-01
RMM: 10 -0.163361866722E+04 0.16808E-02 -0.15484E-03 2482 0.251E-02 0.193E-01
RMM: 11 -0.163361842688E+04 0.24034E-03 -0.77794E-04 2458 0.184E-02 0.129E-01
RMM: 12 -0.163361816683E+04 0.26005E-03 -0.28813E-04 2399 0.116E-02 0.559E-02
RMM: 13 -0.163361810673E+04 0.60102E-04 -0.78042E-05 2241 0.587E-03 0.306E-02
RMM: 14 -0.163361809682E+04 0.99120E-05 -0.32338E-05 1655 0.324E-03
3870 T= 1420. E= -.14736599E+04 F= -.16336181E+04 E0= -.16336031E+04 EK= 0.52688E+02 SP= 0.11E+03 SK= 0.34E-03
Information: wavefunction orthogonal band 1208 0.8940
Information: wavefunction orthogonal band 1210 0.8996
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163409432233E+04 -0.47622E+00 -0.14242E+00 2420 0.869E-01 0.678E-01
RMM: 2 -0.163414694546E+04 -0.52623E-01 -0.34483E-01 2876 0.318E-01 0.779E-01
RMM: 3 -0.163456284506E+04 -0.41590E+00 -0.70463E-02 2550 0.146E-01 0.370E+00
RMM: 4 -0.163468470300E+04 -0.12186E+00 -0.52586E-02 2513 0.123E-01 0.373E+00
RMM: 5 -0.163417137730E+04 0.51333E+00 -0.23690E-02 2483 0.910E-02 0.121E+00
RMM: 6 -0.163413624342E+04 0.35134E-01 -0.13391E-02 2505 0.660E-02 0.538E-01
RMM: 7 -0.163413999614E+04 -0.37527E-02 -0.69086E-03 2561 0.438E-02 0.430E-01
RMM: 8 -0.163414205492E+04 -0.20588E-02 -0.45729E-03 2551 0.336E-02 0.477E-01
RMM: 9 -0.163413147070E+04 0.10584E-01 -0.26700E-03 2526 0.284E-02 0.272E-01
RMM: 10 -0.163413014405E+04 0.13266E-02 -0.16204E-03 2504 0.255E-02 0.162E-01
RMM: 11 -0.163412995655E+04 0.18750E-03 -0.68940E-04 2434 0.178E-02 0.129E-01
RMM: 12 -0.163412974676E+04 0.20979E-03 -0.23279E-04 2346 0.107E-02 0.547E-02
RMM: 13 -0.163412971897E+04 0.27796E-04 -0.73311E-05 2157 0.546E-03 0.337E-02
RMM: 14 -0.163412970695E+04 0.12017E-04 -0.27346E-05 1616 0.322E-03 0.194E-02
RMM: 15 -0.163412970662E+04 0.32807E-06 -0.12008E-05 1380 0.210E-03
3871 T= 1436. E= -.14736508E+04 F= -.16341297E+04 E0= -.16341109E+04 EK= 0.53273E+02 SP= 0.11E+03 SK= 0.34E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163452808677E+04 -0.39838E+00 -0.13718E+00 2420 0.840E-01 0.628E-01
RMM: 2 -0.163456991115E+04 -0.41824E-01 -0.35018E-01 2891 0.316E-01 0.537E-01
RMM: 3 -0.163512350530E+04 -0.55359E+00 -0.76640E-02 2544 0.150E-01 0.351E+00
RMM: 4 -0.163458731524E+04 0.53619E+00 -0.34188E-02 2445 0.111E-01 0.851E-01
RMM: 5 -0.163465023581E+04 -0.62921E-01 -0.14927E-02 2570 0.687E-02 0.189E+00
RMM: 6 -0.163458454990E+04 0.65686E-01 -0.77802E-03 2525 0.458E-02 0.691E-01
RMM: 7 -0.163456701510E+04 0.17535E-01 -0.43009E-03 2492 0.391E-02 0.367E-01
RMM: 8 -0.163456573335E+04 0.12818E-02 -0.24475E-03 2498 0.292E-02 0.269E-01
RMM: 9 -0.163456825473E+04 -0.25214E-02 -0.19718E-03 2537 0.260E-02 0.306E-01
RMM: 10 -0.163456785659E+04 0.39814E-03 -0.18019E-03 2602 0.215E-02 0.311E-01
RMM: 11 -0.163456422887E+04 0.36277E-02 -0.89079E-04 2499 0.186E-02 0.755E-02
RMM: 12 -0.163456415360E+04 0.75275E-04 -0.22786E-04 2369 0.103E-02 0.464E-02
RMM: 13 -0.163456411157E+04 0.42025E-04 -0.70542E-05 2087 0.487E-03 0.262E-02
RMM: 14 -0.163456410496E+04 0.66108E-05 -0.20335E-05 1509 0.262E-03
3872 T= 1451. E= -.14736428E+04 F= -.16345641E+04 E0= -.16345439E+04 EK= 0.53836E+02 SP= 0.11E+03 SK= 0.79E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163497148445E+04 -0.40737E+00 -0.13767E+00 2421 0.837E-01 0.610E-01
RMM: 2 -0.163503870251E+04 -0.67218E-01 -0.36029E-01 2901 0.319E-01 0.118E+00
RMM: 3 -0.163521203649E+04 -0.17333E+00 -0.56739E-02 2576 0.135E-01 0.274E+00
RMM: 4 -0.163535562349E+04 -0.14359E+00 -0.47005E-02 2505 0.114E-01 0.310E+00
RMM: 5 -0.163507570137E+04 0.27992E+00 -0.24284E-02 2508 0.883E-02 0.108E+00
RMM: 6 -0.163501682606E+04 0.58875E-01 -0.10131E-02 2499 0.588E-02 0.480E-01
RMM: 7 -0.163501147174E+04 0.53543E-02 -0.55259E-03 2506 0.419E-02 0.289E-01
RMM: 8 -0.163501878034E+04 -0.73086E-02 -0.35404E-03 2538 0.311E-02 0.414E-01
RMM: 9 -0.163500998643E+04 0.87939E-02 -0.18638E-03 2504 0.235E-02 0.222E-01
RMM: 10 -0.163500909107E+04 0.89536E-03 -0.10294E-03 2485 0.200E-02 0.162E-01
RMM: 11 -0.163500904986E+04 0.41202E-04 -0.58258E-04 2476 0.153E-02 0.125E-01
RMM: 12 -0.163500873973E+04 0.31014E-03 -0.22856E-04 2382 0.100E-02 0.454E-02
RMM: 13 -0.163500869556E+04 0.44164E-04 -0.69150E-05 2123 0.511E-03 0.318E-02
RMM: 14 -0.163500867114E+04 0.24416E-04 -0.27230E-05 1605 0.301E-03 0.173E-02
RMM: 15 -0.163500866753E+04 0.36107E-05 -0.91221E-06 1377 0.190E-03
3873 T= 1468. E= -.14736442E+04 F= -.16350087E+04 E0= -.16349895E+04 EK= 0.54445E+02 SP= 0.11E+03 SK= 0.12E-01
Information: wavefunction orthogonal band 1202 0.8941
Information: wavefunction orthogonal band 1209 0.8940
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163542023163E+04 -0.41156E+00 -0.14266E+00 2421 0.848E-01 0.561E-01
RMM: 2 -0.163547880628E+04 -0.58575E-01 -0.38162E-01 2912 0.325E-01 0.867E-01
RMM: 3 -0.163567259773E+04 -0.19379E+00 -0.60802E-02 2587 0.138E-01 0.258E+00
RMM: 4 -0.163592743440E+04 -0.25484E+00 -0.44111E-02 2566 0.106E-01 0.313E+00
RMM: 5 -0.163552581828E+04 0.40162E+00 -0.22129E-02 2489 0.841E-02 0.144E+00
RMM: 6 -0.163546277279E+04 0.63045E-01 -0.13010E-02 2520 0.641E-02 0.390E-01
RMM: 7 -0.163546412192E+04 -0.13491E-02 -0.57015E-03 2557 0.410E-02 0.338E-01
RMM: 8 -0.163546802227E+04 -0.39003E-02 -0.33775E-03 2517 0.303E-02 0.439E-01
RMM: 9 -0.163546120987E+04 0.68124E-02 -0.18096E-03 2489 0.240E-02 0.232E-01
RMM: 10 -0.163546023643E+04 0.97344E-03 -0.12129E-03 2519 0.213E-02 0.161E-01
RMM: 11 -0.163546009461E+04 0.14182E-03 -0.57794E-04 2464 0.158E-02 0.102E-01
RMM: 12 -0.163545985109E+04 0.24352E-03 -0.22044E-04 2399 0.921E-03 0.554E-02
RMM: 13 -0.163545973406E+04 0.11703E-03 -0.67692E-05 2166 0.537E-03 0.277E-02
RMM: 14 -0.163545972401E+04 0.10044E-04 -0.25577E-05 1590 0.301E-03 0.203E-02
RMM: 15 -0.163545971888E+04 0.51352E-05 -0.98460E-06 1376 0.199E-03
3874 T= 1485. E= -.14736478E+04 F= -.16354597E+04 E0= -.16354433E+04 EK= 0.55089E+02 SP= 0.11E+03 SK= 0.16E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163587315889E+04 -0.41343E+00 -0.15521E+00 2421 0.874E-01 0.605E-01
RMM: 2 -0.163593824675E+04 -0.65088E-01 -0.42560E-01 2926 0.336E-01 0.789E-01
RMM: 3 -0.163615469286E+04 -0.21645E+00 -0.68025E-02 2591 0.144E-01 0.253E+00
RMM: 4 -0.163646869237E+04 -0.31400E+00 -0.44374E-02 2503 0.115E-01 0.405E+00
RMM: 5 -0.163593449241E+04 0.53420E+00 -0.20137E-02 2470 0.859E-02 0.819E-01
RMM: 6 -0.163592487694E+04 0.96155E-02 -0.10033E-02 2510 0.592E-02 0.514E-01
RMM: 7 -0.163592377679E+04 0.11002E-02 -0.46050E-03 2487 0.392E-02 0.399E-01
RMM: 8 -0.163592733329E+04 -0.35565E-02 -0.38054E-03 2558 0.313E-02 0.418E-01
RMM: 9 -0.163591892985E+04 0.84034E-02 -0.21225E-03 2527 0.254E-02 0.213E-01
RMM: 10 -0.163591836623E+04 0.56362E-03 -0.11678E-03 2485 0.212E-02 0.149E-01
RMM: 11 -0.163591796394E+04 0.40229E-03 -0.55486E-04 2456 0.152E-02 0.938E-02
RMM: 12 -0.163591771825E+04 0.24569E-03 -0.18206E-04 2339 0.857E-03 0.572E-02
RMM: 13 -0.163591763230E+04 0.85952E-04 -0.60793E-05 1971 0.469E-03 0.244E-02
RMM: 14 -0.163591762338E+04 0.89191E-05 -0.20265E-05 1503 0.273E-03
3875 T= 1503. E= -.14736435E+04 F= -.16359176E+04 E0= -.16359044E+04 EK= 0.55764E+02 SP= 0.11E+03 SK= 0.16E-01
Information: wavefunction orthogonal band 1206 0.8658
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163643372042E+04 -0.51609E+00 -0.15884E+00 2423 0.879E-01 0.620E-01
RMM: 2 -0.163648082712E+04 -0.47107E-01 -0.44037E-01 2935 0.337E-01 0.447E-01
RMM: 3 -0.163715793908E+04 -0.67711E+00 -0.90792E-02 2570 0.160E-01 0.393E+00
RMM: 4 -0.163665788421E+04 0.50005E+00 -0.40749E-02 2444 0.119E-01 0.244E+00
RMM: 5 -0.163651857157E+04 0.13931E+00 -0.17853E-02 2528 0.768E-02 0.111E+00
RMM: 6 -0.163648851388E+04 0.30058E-01 -0.10369E-02 2519 0.561E-02 0.531E-01
RMM: 7 -0.163648374069E+04 0.47732E-02 -0.43072E-03 2469 0.395E-02 0.389E-01
RMM: 8 -0.163648894478E+04 -0.52041E-02 -0.32406E-03 2535 0.309E-02 0.390E-01
RMM: 9 -0.163648160835E+04 0.73364E-02 -0.20950E-03 2539 0.238E-02 0.214E-01
RMM: 10 -0.163648076154E+04 0.84681E-03 -0.11139E-03 2494 0.206E-02 0.167E-01
RMM: 11 -0.163648036924E+04 0.39231E-03 -0.62354E-04 2486 0.153E-02 0.114E-01
RMM: 12 -0.163647994645E+04 0.42279E-03 -0.20217E-04 2347 0.942E-03 0.463E-02
RMM: 13 -0.163647990639E+04 0.40056E-04 -0.62445E-05 2003 0.482E-03 0.220E-02
RMM: 14 -0.163647990385E+04 0.25480E-05 -0.20039E-05 1502 0.260E-03
3876 T= 1524. E= -.14736426E+04 F= -.16364799E+04 E0= -.16364704E+04 EK= 0.56540E+02 SP= 0.11E+03 SK= 0.15E-01
Information: wavefunction orthogonal band 1210 0.8215
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163713625851E+04 -0.65635E+00 -0.15248E+00 2422 0.858E-01 0.604E-01
RMM: 2 -0.163718910471E+04 -0.52846E-01 -0.43936E-01 2934 0.330E-01 0.763E-01
RMM: 3 -0.163761380315E+04 -0.42470E+00 -0.71235E-02 2566 0.150E-01 0.406E+00
RMM: 4 -0.163725287965E+04 0.36092E+00 -0.36136E-02 2524 0.105E-01 0.107E+00
RMM: 5 -0.163724741192E+04 0.54677E-02 -0.13778E-02 2490 0.697E-02 0.112E+00
RMM: 6 -0.163719904515E+04 0.48367E-01 -0.83246E-03 2524 0.474E-02 0.571E-01
RMM: 7 -0.163718524711E+04 0.13798E-01 -0.47418E-03 2505 0.394E-02 0.325E-01
RMM: 8 -0.163718973439E+04 -0.44873E-02 -0.29055E-03 2524 0.293E-02 0.433E-01
RMM: 9 -0.163718361382E+04 0.61206E-02 -0.18641E-03 2523 0.234E-02 0.234E-01
RMM: 10 -0.163718313056E+04 0.48326E-03 -0.12392E-03 2515 0.215E-02 0.204E-01
RMM: 11 -0.163718270088E+04 0.42968E-03 -0.66590E-04 2485 0.164E-02 0.131E-01
RMM: 12 -0.163718229894E+04 0.40194E-03 -0.24875E-04 2357 0.104E-02 0.573E-02
RMM: 13 -0.163718223943E+04 0.59512E-04 -0.66669E-05 2100 0.545E-03 0.266E-02
RMM: 14 -0.163718223242E+04 0.70151E-05 -0.21540E-05 1542 0.274E-03
3877 T= 1548. E= -.14736539E+04 F= -.16371822E+04 E0= -.16371774E+04 EK= 0.57424E+02 SP= 0.11E+03 SK= 0.10E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163785109408E+04 -0.66885E+00 -0.15723E+00 2422 0.860E-01 0.614E-01
RMM: 2 -0.163791846894E+04 -0.67375E-01 -0.45638E-01 2932 0.335E-01 0.837E-01
RMM: 3 -0.163819250351E+04 -0.27403E+00 -0.73989E-02 2561 0.152E-01 0.284E+00
RMM: 4 -0.163835832508E+04 -0.16582E+00 -0.48873E-02 2561 0.114E-01 0.342E+00
RMM: 5 -0.163794739987E+04 0.41093E+00 -0.23520E-02 2478 0.879E-02 0.109E+00
RMM: 6 -0.163790787434E+04 0.39526E-01 -0.12946E-02 2523 0.634E-02 0.464E-01
RMM: 7 -0.163790165259E+04 0.62218E-02 -0.50383E-03 2487 0.423E-02 0.349E-01
RMM: 8 -0.163790543711E+04 -0.37845E-02 -0.24326E-03 2478 0.286E-02 0.378E-01
RMM: 9 -0.163790080693E+04 0.46302E-02 -0.17025E-03 2513 0.224E-02 0.227E-01
RMM: 10 -0.163789995398E+04 0.85295E-03 -0.13858E-03 2557 0.216E-02 0.172E-01
RMM: 11 -0.163789954722E+04 0.40676E-03 -0.64516E-04 2469 0.162E-02 0.121E-01
RMM: 12 -0.163789924622E+04 0.30100E-03 -0.20968E-04 2340 0.982E-03 0.493E-02
RMM: 13 -0.163789921903E+04 0.27188E-04 -0.64218E-05 2042 0.501E-03 0.259E-02
RMM: 14 -0.163789921595E+04 0.30757E-05 -0.25875E-05 1593 0.285E-03
3878 T= 1571. E= -.14736708E+04 F= -.16378992E+04 E0= -.16378997E+04 EK= 0.58274E+02 SP= 0.11E+03 SK= 0.46E-02
Information: wavefunction orthogonal band 1205 0.8735
Information: wavefunction orthogonal band 1206 0.8760
Information: wavefunction orthogonal band 1207 0.8944
Information: wavefunction orthogonal band 1208 0.8905
Information: wavefunction orthogonal band 1209 0.8672
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163844823307E+04 -0.54901E+00 -0.14731E+00 2420 0.863E-01 0.631E-01
RMM: 2 -0.163849354108E+04 -0.45308E-01 -0.38343E-01 2920 0.322E-01 0.662E-01
RMM: 3 -0.163903336832E+04 -0.53983E+00 -0.77320E-02 2554 0.153E-01 0.433E+00
RMM: 4 -0.163867536125E+04 0.35801E+00 -0.37248E-02 2466 0.113E-01 0.209E+00
RMM: 5 -0.163849665973E+04 0.17870E+00 -0.13298E-02 2498 0.706E-02 0.483E-01
RMM: 6 -0.163850310430E+04 -0.64446E-02 -0.95397E-03 2580 0.496E-02 0.487E-01
RMM: 7 -0.163849249502E+04 0.10609E-01 -0.45421E-03 2487 0.365E-02 0.405E-01
RMM: 8 -0.163848984180E+04 0.26532E-02 -0.24301E-03 2499 0.295E-02 0.247E-01
RMM: 9 -0.163849613077E+04 -0.62890E-02 -0.27915E-03 2641 0.258E-02 0.410E-01
RMM: 10 -0.163848881686E+04 0.73139E-02 -0.20888E-03 2623 0.242E-02 0.207E-01
RMM: 11 -0.163848829329E+04 0.52356E-03 -0.80289E-04 2481 0.178E-02 0.114E-01
RMM: 12 -0.163848793671E+04 0.35659E-03 -0.24717E-04 2382 0.102E-02 0.590E-02
RMM: 13 -0.163848785423E+04 0.82474E-04 -0.70794E-05 2126 0.543E-03 0.287E-02
RMM: 14 -0.163848784219E+04 0.12042E-04 -0.22244E-05 1571 0.285E-03 0.155E-02
RMM: 15 -0.163848784149E+04 0.70373E-06 -0.86026E-06 1373 0.177E-03
3879 T= 1589. E= -.14736839E+04 F= -.16384878E+04 E0= -.16384940E+04 EK= 0.58934E+02 SP= 0.11E+03 SK= 0.57E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163883292766E+04 -0.34509E+00 -0.14554E+00 2420 0.858E-01 0.627E-01
RMM: 2 -0.163888200714E+04 -0.49079E-01 -0.39189E-01 2940 0.322E-01 0.609E-01
RMM: 3 -0.163944314269E+04 -0.56114E+00 -0.74702E-02 2583 0.148E-01 0.430E+00
RMM: 4 -0.163896672701E+04 0.47642E+00 -0.41562E-02 2469 0.118E-01 0.124E+00
RMM: 5 -0.163893493685E+04 0.31790E-01 -0.18549E-02 2482 0.801E-02 0.112E+00
RMM: 6 -0.163888615305E+04 0.48784E-01 -0.85215E-03 2536 0.482E-02 0.579E-01
RMM: 7 -0.163887645677E+04 0.96963E-02 -0.43168E-03 2494 0.389E-02 0.350E-01
RMM: 8 -0.163888172568E+04 -0.52689E-02 -0.33878E-03 2550 0.302E-02 0.467E-01
RMM: 9 -0.163887430130E+04 0.74244E-02 -0.20732E-03 2537 0.249E-02 0.218E-01
RMM: 10 -0.163887391809E+04 0.38321E-03 -0.14158E-03 2532 0.229E-02 0.183E-01
RMM: 11 -0.163887339923E+04 0.51886E-03 -0.64116E-04 2460 0.168E-02 0.809E-02
RMM: 12 -0.163887325288E+04 0.14635E-03 -0.21170E-04 2387 0.920E-03 0.533E-02
RMM: 13 -0.163887315371E+04 0.99168E-04 -0.63828E-05 2079 0.506E-03 0.230E-02
RMM: 14 -0.163887314867E+04 0.50335E-05 -0.20694E-05 1514 0.265E-03
3880 T= 1599. E= -.14736943E+04 F= -.16388731E+04 E0= -.16388867E+04 EK= 0.59307E+02 SP= 0.11E+03 SK= 0.78E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163891256284E+04 -0.39409E-01 -0.14097E+00 2421 0.844E-01 0.624E-01
RMM: 2 -0.163897081332E+04 -0.58250E-01 -0.37390E-01 2926 0.320E-01 0.936E-01
RMM: 3 -0.163923451636E+04 -0.26370E+00 -0.62200E-02 2574 0.140E-01 0.315E+00
RMM: 4 -0.163904065435E+04 0.19386E+00 -0.24492E-02 2466 0.950E-02 0.131E+00
RMM: 5 -0.163896385561E+04 0.76799E-01 -0.94382E-03 2503 0.574E-02 0.571E-01
RMM: 6 -0.163896391637E+04 -0.60759E-04 -0.74715E-03 2577 0.441E-02 0.462E-01
RMM: 7 -0.163895355775E+04 0.10359E-01 -0.34103E-03 2482 0.334E-02 0.306E-01
RMM: 8 -0.163895318663E+04 0.37113E-03 -0.16275E-03 2466 0.250E-02 0.266E-01
RMM: 9 -0.163895508158E+04 -0.18950E-02 -0.17694E-03 2604 0.219E-02 0.293E-01
RMM: 10 -0.163895244592E+04 0.26357E-02 -0.14232E-03 2610 0.207E-02 0.180E-01
RMM: 11 -0.163895158845E+04 0.85746E-03 -0.47449E-04 2448 0.142E-02 0.690E-02
RMM: 12 -0.163895150756E+04 0.80891E-04 -0.12795E-04 2296 0.759E-03 0.384E-02
RMM: 13 -0.163895149375E+04 0.13817E-04 -0.43423E-05 1749 0.385E-03 0.254E-02
RMM: 14 -0.163895148325E+04 0.10498E-04 -0.15404E-05 1423 0.241E-03 0.137E-02
RMM: 15 -0.163895148226E+04 0.99067E-06 -0.66188E-06 1367 0.157E-03
3881 T= 1598. E= -.14737046E+04 F= -.16389515E+04 E0= -.16389731E+04 EK= 0.59278E+02 SP= 0.11E+03 SK= 0.68E-02
Information: wavefunction orthogonal band 1209 0.8811
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163859309069E+04 0.35839E+00 -0.15040E+00 2420 0.866E-01 0.622E-01
RMM: 2 -0.163863470145E+04 -0.41611E-01 -0.39297E-01 2921 0.331E-01 0.420E-01
RMM: 3 -0.163936108892E+04 -0.72639E+00 -0.92458E-02 2553 0.161E-01 0.397E+00
RMM: 4 -0.163873219642E+04 0.62889E+00 -0.41426E-02 2446 0.120E-01 0.172E+00
RMM: 5 -0.163866921255E+04 0.62984E-01 -0.17046E-02 2571 0.729E-02 0.113E+00
RMM: 6 -0.163864193817E+04 0.27274E-01 -0.93246E-03 2492 0.536E-02 0.512E-01
RMM: 7 -0.163863598653E+04 0.59516E-02 -0.38960E-03 2468 0.378E-02 0.324E-01
RMM: 8 -0.163863792229E+04 -0.19358E-02 -0.19558E-03 2504 0.255E-02 0.241E-01
RMM: 9 -0.163863885306E+04 -0.93077E-03 -0.19740E-03 2593 0.216E-02 0.279E-01
RMM: 10 -0.163863484407E+04 0.40090E-02 -0.14706E-03 2573 0.219E-02 0.159E-01
RMM: 11 -0.163863456994E+04 0.27413E-03 -0.63619E-04 2483 0.159E-02 0.107E-01
RMM: 12 -0.163863426444E+04 0.30550E-03 -0.20203E-04 2339 0.932E-03 0.487E-02
RMM: 13 -0.163863421686E+04 0.47583E-04 -0.53921E-05 1912 0.470E-03 0.227E-02
RMM: 14 -0.163863421771E+04 -0.85076E-06 -0.21670E-05 1542 0.260E-03
3882 T= 1584. E= -.14736997E+04 F= -.16386342E+04 E0= -.16386618E+04 EK= 0.58774E+02 SP= 0.11E+03 SK= 0.18E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163798120621E+04 0.65301E+00 -0.16104E+00 2421 0.894E-01 0.637E-01
RMM: 2 -0.163802461420E+04 -0.43408E-01 -0.43040E-01 2918 0.344E-01 0.387E-01
RMM: 3 -0.163903746406E+04 -0.10128E+01 -0.10486E-01 2601 0.168E-01 0.564E+00
RMM: 4 -0.163808004672E+04 0.95742E+00 -0.46511E-02 2453 0.128E-01 0.119E+00
RMM: 5 -0.163803004669E+04 0.50000E-01 -0.18537E-02 2512 0.814E-02 0.345E-01
RMM: 6 -0.163812808180E+04 -0.98035E-01 -0.12951E-02 2549 0.554E-02 0.145E+00
RMM: 7 -0.163802963587E+04 0.98446E-01 -0.68863E-03 2512 0.445E-02 0.364E-01
RMM: 8 -0.163802817366E+04 0.14622E-02 -0.27560E-03 2469 0.327E-02 0.251E-01
RMM: 9 -0.163803091372E+04 -0.27401E-02 -0.22915E-03 2572 0.250E-02 0.306E-01
RMM: 10 -0.163802749261E+04 0.34211E-02 -0.16062E-03 2578 0.212E-02 0.190E-01
RMM: 11 -0.163802651787E+04 0.97474E-03 -0.55386E-04 2447 0.153E-02 0.800E-02
RMM: 12 -0.163802640126E+04 0.11661E-03 -0.16872E-04 2317 0.865E-03 0.367E-02
RMM: 13 -0.163802638705E+04 0.14209E-04 -0.56545E-05 1893 0.442E-03 0.252E-02
RMM: 14 -0.163802638147E+04 0.55759E-05 -0.21219E-05 1532 0.270E-03
3883 T= 1561. E= -.14736747E+04 F= -.16380264E+04 E0= -.16380557E+04 EK= 0.57920E+02 SP= 0.11E+03 SK= 0.30E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163736249489E+04 0.66389E+00 -0.16157E+00 2421 0.883E-01 0.601E-01
RMM: 2 -0.163742952077E+04 -0.67026E-01 -0.46162E-01 2928 0.345E-01 0.999E-01
RMM: 3 -0.163765428716E+04 -0.22477E+00 -0.66730E-02 2574 0.146E-01 0.292E+00
RMM: 4 -0.163743383074E+04 0.22046E+00 -0.25003E-02 2500 0.949E-02 0.702E-01
RMM: 5 -0.163746941608E+04 -0.35585E-01 -0.11962E-02 2572 0.608E-02 0.109E+00
RMM: 6 -0.163741878178E+04 0.50634E-01 -0.58994E-03 2470 0.430E-02 0.457E-01
RMM: 7 -0.163741516745E+04 0.36143E-02 -0.43372E-03 2555 0.345E-02 0.337E-01
RMM: 8 -0.163741387778E+04 0.12897E-02 -0.24868E-03 2531 0.271E-02 0.273E-01
RMM: 9 -0.163741472420E+04 -0.84642E-03 -0.20288E-03 2585 0.232E-02 0.315E-01
RMM: 10 -0.163741122341E+04 0.35008E-02 -0.14573E-03 2565 0.216E-02 0.151E-01
RMM: 11 -0.163741071480E+04 0.50861E-03 -0.48830E-04 2431 0.149E-02 0.624E-02
RMM: 12 -0.163741066773E+04 0.47066E-04 -0.12386E-04 2300 0.768E-03 0.387E-02
RMM: 13 -0.163741064352E+04 0.24211E-04 -0.41627E-05 1750 0.376E-03 0.203E-02
RMM: 14 -0.163741064023E+04 0.32899E-05 -0.13172E-05 1399 0.222E-03
3884 T= 1536. E= -.14736597E+04 F= -.16374106E+04 E0= -.16374385E+04 EK= 0.56995E+02 SP= 0.11E+03 SK= 0.40E-01
Information: wavefunction orthogonal band 1204 0.8911
Information: wavefunction orthogonal band 1205 0.8947
Information: wavefunction orthogonal band 1209 0.8915
Information: wavefunction orthogonal band 1210 0.8923
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163694511266E+04 0.46553E+00 -0.14594E+00 2420 0.848E-01 0.572E-01
RMM: 2 -0.163706898147E+04 -0.12387E+00 -0.40241E-01 2922 0.328E-01 0.162E+00
RMM: 3 -0.163705126215E+04 0.17719E-01 -0.57725E-02 2588 0.136E-01 0.153E+00
RMM: 4 -0.163743606195E+04 -0.38480E+00 -0.46959E-02 2562 0.107E-01 0.286E+00
RMM: 5 -0.163699690264E+04 0.43916E+00 -0.24647E-02 2496 0.874E-02 0.645E-01
RMM: 6 -0.163699217825E+04 0.47244E-02 -0.91870E-03 2521 0.543E-02 0.435E-01
RMM: 7 -0.163698808744E+04 0.40908E-02 -0.32796E-03 2457 0.350E-02 0.318E-01
RMM: 8 -0.163699027527E+04 -0.21878E-02 -0.23042E-03 2512 0.274E-02 0.252E-01
RMM: 9 -0.163699112863E+04 -0.85336E-03 -0.22349E-03 2615 0.230E-02 0.274E-01
RMM: 10 -0.163698711716E+04 0.40115E-02 -0.13627E-03 2557 0.202E-02 0.125E-01
RMM: 11 -0.163698662133E+04 0.49584E-03 -0.49545E-04 2460 0.136E-02 0.789E-02
RMM: 12 -0.163698644343E+04 0.17790E-03 -0.15718E-04 2308 0.823E-03 0.429E-02
RMM: 13 -0.163698639575E+04 0.47678E-04 -0.44049E-05 1782 0.424E-03 0.184E-02
RMM: 14 -0.163698639346E+04 0.22901E-05 -0.16971E-05 1448 0.249E-03
3885 T= 1516. E= -.14736550E+04 F= -.16369864E+04 E0= -.16370126E+04 EK= 0.56222E+02 SP= 0.11E+03 SK= 0.46E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163676316261E+04 0.22323E+00 -0.13658E+00 2420 0.832E-01 0.592E-01
RMM: 2 -0.163681434954E+04 -0.51187E-01 -0.36215E-01 2926 0.313E-01 0.673E-01
RMM: 3 -0.163711774708E+04 -0.30340E+00 -0.63674E-02 2549 0.141E-01 0.287E+00
RMM: 4 -0.163714711686E+04 -0.29370E-01 -0.45262E-02 2510 0.115E-01 0.333E+00
RMM: 5 -0.163683838030E+04 0.30874E+00 -0.22765E-02 2490 0.873E-02 0.720E-01
RMM: 6 -0.163680850253E+04 0.29878E-01 -0.95366E-03 2507 0.563E-02 0.436E-01
RMM: 7 -0.163680289645E+04 0.56061E-02 -0.50329E-03 2504 0.392E-02 0.306E-01
RMM: 8 -0.163680312727E+04 -0.23082E-03 -0.22313E-03 2467 0.281E-02 0.276E-01
RMM: 9 -0.163680347253E+04 -0.34526E-03 -0.17997E-03 2536 0.223E-02 0.305E-01
RMM: 10 -0.163680044197E+04 0.30306E-02 -0.11505E-03 2518 0.203E-02 0.161E-01
RMM: 11 -0.163680010208E+04 0.33988E-03 -0.55291E-04 2459 0.154E-02 0.104E-01
RMM: 12 -0.163679996010E+04 0.14199E-03 -0.20300E-04 2326 0.957E-03 0.487E-02
RMM: 13 -0.163679992893E+04 0.31169E-04 -0.59428E-05 1973 0.490E-03 0.222E-02
RMM: 14 -0.163679992402E+04 0.49061E-05 -0.20138E-05 1515 0.263E-03
3886 T= 1501. E= -.14736509E+04 F= -.16367999E+04 E0= -.16368259E+04 EK= 0.55676E+02 SP= 0.11E+03 SK= 0.48E-01
Information: wavefunction orthogonal band 1208 0.8756
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163683493914E+04 -0.35010E-01 -0.12973E+00 2420 0.816E-01 0.617E-01
RMM: 2 -0.163692771581E+04 -0.92777E-01 -0.34715E-01 2916 0.307E-01 0.149E+00
RMM: 3 -0.163699297863E+04 -0.65263E-01 -0.53128E-02 2573 0.131E-01 0.210E+00
RMM: 4 -0.163696589047E+04 0.27088E-01 -0.30244E-02 2589 0.917E-02 0.130E+00
RMM: 5 -0.163691738989E+04 0.48501E-01 -0.13796E-02 2492 0.649E-02 0.100E+00
RMM: 6 -0.163687860702E+04 0.38783E-01 -0.69626E-03 2521 0.442E-02 0.427E-01
RMM: 7 -0.163687179875E+04 0.68083E-02 -0.41825E-03 2509 0.371E-02 0.288E-01
RMM: 8 -0.163687134093E+04 0.45782E-03 -0.17052E-03 2447 0.263E-02 0.226E-01
RMM: 9 -0.163687394183E+04 -0.26009E-02 -0.17692E-03 2586 0.219E-02 0.298E-01
RMM: 10 -0.163687021472E+04 0.37271E-02 -0.12445E-03 2547 0.201E-02 0.135E-01
RMM: 11 -0.163686982609E+04 0.38862E-03 -0.38399E-04 2411 0.130E-02 0.776E-02
RMM: 12 -0.163686974079E+04 0.85302E-04 -0.11186E-04 2263 0.711E-03 0.328E-02
RMM: 13 -0.163686972567E+04 0.15124E-04 -0.33666E-05 1664 0.347E-03 0.191E-02
RMM: 14 -0.163686972393E+04 0.17371E-05 -0.11842E-05 1401 0.205E-03
3887 T= 1493. E= -.14736502E+04 F= -.16368697E+04 E0= -.16368976E+04 EK= 0.55385E+02 SP= 0.11E+03 SK= 0.47E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163718097527E+04 -0.31125E+00 -0.13064E+00 2421 0.814E-01 0.570E-01
RMM: 2 -0.163721718087E+04 -0.36206E-01 -0.35053E-01 2927 0.305E-01 0.360E-01
RMM: 3 -0.163773109540E+04 -0.51391E+00 -0.74981E-02 2573 0.144E-01 0.320E+00
RMM: 4 -0.163732144595E+04 0.40965E+00 -0.34599E-02 2460 0.108E-01 0.196E+00
RMM: 5 -0.163730414401E+04 0.17302E-01 -0.18018E-02 2530 0.757E-02 0.141E+00
RMM: 6 -0.163722466943E+04 0.79475E-01 -0.10343E-02 2522 0.539E-02 0.455E-01
RMM: 7 -0.163722008581E+04 0.45836E-02 -0.46348E-03 2491 0.401E-02 0.336E-01
RMM: 8 -0.163722482174E+04 -0.47359E-02 -0.31853E-03 2529 0.295E-02 0.439E-01
RMM: 9 -0.163721736837E+04 0.74534E-02 -0.17851E-03 2510 0.237E-02 0.191E-01
RMM: 10 -0.163721732677E+04 0.41601E-04 -0.11251E-03 2523 0.196E-02 0.144E-01
RMM: 11 -0.163721710529E+04 0.22148E-03 -0.65182E-04 2501 0.150E-02 0.103E-01
RMM: 12 -0.163721663380E+04 0.47149E-03 -0.24466E-04 2408 0.981E-03 0.445E-02
RMM: 13 -0.163721656604E+04 0.67764E-04 -0.58472E-05 1971 0.495E-03 0.223E-02
RMM: 14 -0.163721656328E+04 0.27587E-05 -0.18649E-05 1491 0.252E-03
3888 T= 1493. E= -.14736451E+04 F= -.16372166E+04 E0= -.16372484E+04 EK= 0.55383E+02 SP= 0.11E+03 SK= 0.45E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163786606505E+04 -0.64950E+00 -0.13315E+00 2421 0.814E-01 0.581E-01
RMM: 2 -0.163790595267E+04 -0.39888E-01 -0.37335E-01 2944 0.308E-01 0.478E-01
RMM: 3 -0.163852700381E+04 -0.62105E+00 -0.73527E-02 2551 0.148E-01 0.438E+00
RMM: 4 -0.163796101682E+04 0.56599E+00 -0.35902E-02 2470 0.112E-01 0.128E+00
RMM: 5 -0.163795800416E+04 0.30127E-02 -0.15476E-02 2488 0.753E-02 0.977E-01
RMM: 6 -0.163791656329E+04 0.41441E-01 -0.80436E-03 2571 0.448E-02 0.467E-01
RMM: 7 -0.163790798851E+04 0.85748E-02 -0.45778E-03 2488 0.390E-02 0.324E-01
RMM: 8 -0.163790718056E+04 0.80795E-03 -0.21050E-03 2467 0.277E-02 0.256E-01
RMM: 9 -0.163790907356E+04 -0.18930E-02 -0.16028E-03 2527 0.207E-02 0.275E-01
RMM: 10 -0.163790470408E+04 0.43695E-02 -0.10991E-03 2516 0.198E-02 0.136E-01
RMM: 11 -0.163790456700E+04 0.13708E-03 -0.45972E-04 2449 0.142E-02 0.114E-01
RMM: 12 -0.163790439300E+04 0.17399E-03 -0.16314E-04 2300 0.865E-03 0.358E-02
RMM: 13 -0.163790437415E+04 0.18851E-04 -0.46219E-05 1767 0.411E-03 0.153E-02
RMM: 14 -0.163790437288E+04 0.12721E-05 -0.13193E-05 1416 0.216E-03
3889 T= 1502. E= -.14736527E+04 F= -.16379044E+04 E0= -.16379410E+04 EK= 0.55714E+02 SP= 0.11E+03 SK= 0.45E-01
Information: wavefunction orthogonal band 1207 0.8694
Information: wavefunction orthogonal band 1209 0.8943
Information: wavefunction orthogonal band 1210 0.8893
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163888024672E+04 -0.97587E+00 -0.11963E+00 2421 0.779E-01 0.538E-01
RMM: 2 -0.163891516246E+04 -0.34916E-01 -0.33835E-01 2939 0.292E-01 0.403E-01
RMM: 3 -0.163937347884E+04 -0.45832E+00 -0.67859E-02 2538 0.142E-01 0.309E+00
RMM: 4 -0.163898018599E+04 0.39329E+00 -0.27122E-02 2448 0.983E-02 0.150E+00
RMM: 5 -0.163893278308E+04 0.47403E-01 -0.11153E-02 2571 0.595E-02 0.762E-01
RMM: 6 -0.163892519012E+04 0.75930E-02 -0.61665E-03 2504 0.441E-02 0.471E-01
RMM: 7 -0.163891717808E+04 0.80120E-02 -0.30946E-03 2475 0.323E-02 0.291E-01
RMM: 8 -0.163891884689E+04 -0.16688E-02 -0.18328E-03 2492 0.247E-02 0.264E-01
RMM: 9 -0.163891713715E+04 0.17097E-02 -0.14373E-03 2539 0.198E-02 0.211E-01
RMM: 10 -0.163891556304E+04 0.15741E-02 -0.97303E-04 2545 0.173E-02 0.136E-01
RMM: 11 -0.163891501888E+04 0.54416E-03 -0.40725E-04 2453 0.131E-02 0.596E-02
RMM: 12 -0.163891498780E+04 0.31082E-04 -0.12320E-04 2313 0.716E-03 0.401E-02
RMM: 13 -0.163891492459E+04 0.63217E-04 -0.39579E-05 1701 0.355E-03 0.172E-02
RMM: 14 -0.163891491682E+04 0.77647E-05 -0.10593E-05 1379 0.199E-03
3890 T= 1519. E= -.14736743E+04 F= -.16389149E+04 E0= -.16389566E+04 EK= 0.56350E+02 SP= 0.11E+03 SK= 0.47E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163996064129E+04 -0.10457E+01 -0.11490E+00 2422 0.763E-01 0.555E-01
RMM: 2 -0.163999508459E+04 -0.34443E-01 -0.33260E-01 2933 0.287E-01 0.473E-01
RMM: 3 -0.164058365413E+04 -0.58857E+00 -0.67177E-02 2535 0.144E-01 0.473E+00
RMM: 4 -0.164006797832E+04 0.51568E+00 -0.32243E-02 2463 0.108E-01 0.134E+00
RMM: 5 -0.164004002115E+04 0.27957E-01 -0.13485E-02 2506 0.713E-02 0.846E-01
RMM: 6 -0.164000126303E+04 0.38758E-01 -0.67253E-03 2536 0.437E-02 0.367E-01
RMM: 7 -0.163999679109E+04 0.44719E-02 -0.30089E-03 2456 0.336E-02 0.266E-01
RMM: 8 -0.163999672445E+04 0.66645E-04 -0.15138E-03 2471 0.230E-02 0.211E-01
RMM: 9 -0.163999850016E+04 -0.17757E-02 -0.13231E-03 2551 0.183E-02 0.268E-01
RMM: 10 -0.163999553479E+04 0.29654E-02 -0.10049E-03 2558 0.177E-02 0.135E-01
RMM: 11 -0.163999507640E+04 0.45839E-03 -0.41070E-04 2456 0.133E-02 0.844E-02
RMM: 12 -0.163999495735E+04 0.11905E-03 -0.13887E-04 2289 0.786E-03 0.427E-02
RMM: 13 -0.163999493355E+04 0.23804E-04 -0.39643E-05 1711 0.407E-03 0.194E-02
RMM: 14 -0.163999492999E+04 0.35589E-05 -0.14135E-05 1404 0.223E-03
3891 T= 1537. E= -.14737048E+04 F= -.16399949E+04 E0= -.16400415E+04 EK= 0.57024E+02 SP= 0.11E+03 SK= 0.54E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164064769585E+04 -0.65276E+00 -0.11900E+00 2422 0.773E-01 0.589E-01
RMM: 2 -0.164073958771E+04 -0.91892E-01 -0.34819E-01 2921 0.294E-01 0.147E+00
RMM: 3 -0.164077669078E+04 -0.37103E-01 -0.49277E-02 2562 0.127E-01 0.184E+00
RMM: 4 -0.164076083945E+04 0.15851E-01 -0.19758E-02 2539 0.824E-02 0.119E+00
RMM: 5 -0.164069764250E+04 0.63197E-01 -0.82755E-03 2487 0.520E-02 0.632E-01
RMM: 6 -0.164068834726E+04 0.92952E-02 -0.48174E-03 2501 0.403E-02 0.349E-01
RMM: 7 -0.164068786031E+04 0.48695E-03 -0.28756E-03 2507 0.289E-02 0.336E-01
RMM: 8 -0.164068425926E+04 0.36011E-02 -0.15317E-03 2485 0.233E-02 0.201E-01
RMM: 9 -0.164068856537E+04 -0.43061E-02 -0.17879E-03 2644 0.204E-02 0.297E-01
RMM: 10 -0.164068401475E+04 0.45506E-02 -0.12768E-03 2617 0.184E-02 0.169E-01
RMM: 11 -0.164068349072E+04 0.52402E-03 -0.52007E-04 2475 0.138E-02 0.823E-02
RMM: 12 -0.164068329920E+04 0.19153E-03 -0.12956E-04 2285 0.757E-03 0.326E-02
RMM: 13 -0.164068328799E+04 0.11210E-04 -0.38302E-05 1701 0.369E-03 0.220E-02
RMM: 14 -0.164068327892E+04 0.90659E-05 -0.13467E-05 1406 0.220E-03
3892 T= 1544. E= -.14737376E+04 F= -.16406833E+04 E0= -.16407325E+04 EK= 0.57266E+02 SP= 0.11E+03 SK= 0.65E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164051565161E+04 0.16764E+00 -0.12886E+00 2422 0.792E-01 0.576E-01
RMM: 2 -0.164061490667E+04 -0.99255E-01 -0.38355E-01 2925 0.307E-01 0.146E+00
RMM: 3 -0.164065053902E+04 -0.35632E-01 -0.53382E-02 2570 0.132E-01 0.187E+00
RMM: 4 -0.164085819451E+04 -0.20766E+00 -0.32860E-02 2540 0.963E-02 0.238E+00
RMM: 5 -0.164055753005E+04 0.30066E+00 -0.14448E-02 2475 0.698E-02 0.384E-01
RMM: 6 -0.164056368867E+04 -0.61586E-02 -0.70457E-03 2565 0.453E-02 0.440E-01
RMM: 7 -0.164055843364E+04 0.52550E-02 -0.31789E-03 2483 0.310E-02 0.321E-01
RMM: 8 -0.164055607684E+04 0.23568E-02 -0.15514E-03 2471 0.232E-02 0.200E-01
RMM: 9 -0.164056019677E+04 -0.41199E-02 -0.15630E-03 2578 0.203E-02 0.274E-01
RMM: 10 -0.164055603888E+04 0.41579E-02 -0.11301E-03 2580 0.173E-02 0.152E-01
RMM: 11 -0.164055534447E+04 0.69441E-03 -0.43908E-04 2465 0.132E-02 0.808E-02
RMM: 12 -0.164055519287E+04 0.15160E-03 -0.13901E-04 2300 0.763E-03 0.403E-02
RMM: 13 -0.164055514584E+04 0.47024E-04 -0.46026E-05 1803 0.410E-03 0.234E-02
RMM: 14 -0.164055513755E+04 0.82954E-05 -0.16025E-05 1433 0.248E-03
3893 T= 1528. E= -.14737359E+04 F= -.16405551E+04 E0= -.16406006E+04 EK= 0.56687E+02 SP= 0.11E+03 SK= 0.75E-01
Information: wavefunction orthogonal band 1201 0.8909
Information: wavefunction orthogonal band 1206 0.8882
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163955218701E+04 0.10030E+01 -0.13791E+00 2423 0.814E-01 0.579E-01
RMM: 2 -0.163963692898E+04 -0.84742E-01 -0.39465E-01 2916 0.317E-01 0.121E+00
RMM: 3 -0.163970915760E+04 -0.72229E-01 -0.55227E-02 2586 0.133E-01 0.200E+00
RMM: 4 -0.163986980559E+04 -0.16065E+00 -0.32794E-02 2524 0.983E-02 0.257E+00
RMM: 5 -0.163961052902E+04 0.25928E+00 -0.16579E-02 2478 0.744E-02 0.639E-01
RMM: 6 -0.163960216840E+04 0.83606E-02 -0.75428E-03 2512 0.505E-02 0.392E-01
RMM: 7 -0.163959719478E+04 0.49736E-02 -0.38807E-03 2548 0.324E-02 0.308E-01
RMM: 8 -0.163959466640E+04 0.25284E-02 -0.18539E-03 2479 0.248E-02 0.223E-01
RMM: 9 -0.163959778354E+04 -0.31171E-02 -0.17521E-03 2584 0.215E-02 0.294E-01
RMM: 10 -0.163959444971E+04 0.33338E-02 -0.13556E-03 2595 0.190E-02 0.218E-01
RMM: 11 -0.163959353910E+04 0.91061E-03 -0.54557E-04 2480 0.147E-02 0.881E-02
RMM: 12 -0.163959334887E+04 0.19023E-03 -0.16957E-04 2308 0.848E-03 0.403E-02
RMM: 13 -0.163959330797E+04 0.40900E-04 -0.50073E-05 1842 0.432E-03 0.204E-02
RMM: 14 -0.163959330110E+04 0.68769E-05 -0.16311E-05 1448 0.244E-03
3894 T= 1490. E= -.14736983E+04 F= -.16395933E+04 E0= -.16396294E+04 EK= 0.55291E+02 SP= 0.11E+03 SK= 0.78E-01
Information: wavefunction orthogonal band 1207 0.8885
Information: wavefunction orthogonal band 1208 0.8928
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163816008279E+04 0.14332E+01 -0.14055E+00 2422 0.835E-01 0.557E-01
RMM: 2 -0.163827498030E+04 -0.11490E+00 -0.38160E-01 2904 0.319E-01 0.163E+00
RMM: 3 -0.163825501237E+04 0.19968E-01 -0.53795E-02 2621 0.132E-01 0.148E+00
RMM: 4 -0.163824747548E+04 0.75369E-02 -0.22338E-02 2561 0.843E-02 0.837E-01
RMM: 5 -0.163820071044E+04 0.46765E-01 -0.79912E-03 2467 0.532E-02 0.274E-01
RMM: 6 -0.163823171586E+04 -0.31005E-01 -0.64315E-03 2585 0.388E-02 0.773E-01
RMM: 7 -0.163820926843E+04 0.22447E-01 -0.38468E-03 2548 0.305E-02 0.496E-01
RMM: 8 -0.163820312832E+04 0.61401E-02 -0.33899E-03 2621 0.313E-02 0.327E-01
RMM: 9 -0.163820313694E+04 -0.86145E-05 -0.21459E-03 2581 0.244E-02 0.289E-01
RMM: 10 -0.163820033963E+04 0.27973E-02 -0.12218E-03 2537 0.196E-02 0.148E-01
RMM: 11 -0.163819973301E+04 0.60663E-03 -0.34235E-04 2402 0.122E-02 0.754E-02
RMM: 12 -0.163819963775E+04 0.95252E-04 -0.97994E-05 2255 0.659E-03 0.287E-02
RMM: 13 -0.163819962764E+04 0.10116E-04 -0.30303E-05 1651 0.324E-03 0.185E-02
RMM: 14 -0.163819962669E+04 0.94913E-06 -0.12129E-05 1399 0.207E-03
3895 T= 1442. E= -.14736522E+04 F= -.16381996E+04 E0= -.16382257E+04 EK= 0.53495E+02 SP= 0.11E+03 SK= 0.68E-01
Information: wavefunction orthogonal band 1210 0.8824
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163682501805E+04 0.13746E+01 -0.13068E+00 2421 0.813E-01 0.558E-01
RMM: 2 -0.163686202734E+04 -0.37009E-01 -0.35505E-01 2921 0.308E-01 0.445E-01
RMM: 3 -0.163704558699E+04 -0.18356E+00 -0.65507E-02 2535 0.145E-01 0.232E+00
RMM: 4 -0.163703063267E+04 0.14954E-01 -0.29786E-02 2530 0.950E-02 0.249E+00
RMM: 5 -0.163689438852E+04 0.13624E+00 -0.16118E-02 2472 0.762E-02 0.939E-01
RMM: 6 -0.163687923073E+04 0.15158E-01 -0.74498E-03 2579 0.455E-02 0.597E-01
RMM: 7 -0.163686533622E+04 0.13895E-01 -0.41122E-03 2497 0.364E-02 0.330E-01
RMM: 8 -0.163687248383E+04 -0.71476E-02 -0.36544E-03 2591 0.304E-02 0.458E-01
RMM: 9 -0.163686279285E+04 0.96910E-02 -0.21789E-03 2547 0.256E-02 0.198E-01
RMM: 10 -0.163686254489E+04 0.24796E-03 -0.14110E-03 2533 0.216E-02 0.178E-01
RMM: 11 -0.163686199294E+04 0.55195E-03 -0.69016E-04 2474 0.168E-02 0.126E-01
RMM: 12 -0.163686162329E+04 0.36965E-03 -0.22505E-04 2361 0.102E-02 0.568E-02
RMM: 13 -0.163686157802E+04 0.45273E-04 -0.63482E-05 2101 0.526E-03 0.298E-02
RMM: 14 -0.163686156307E+04 0.14948E-04 -0.22456E-05 1553 0.275E-03 0.176E-02
RMM: 15 -0.163686155762E+04 0.54488E-05 -0.73317E-06 1362 0.165E-03
3896 T= 1396. E= -.14736280E+04 F= -.16368616E+04 E0= -.16368812E+04 EK= 0.51796E+02 SP= 0.11E+03 SK= 0.47E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163579061965E+04 0.10709E+01 -0.12624E+00 2422 0.791E-01 0.544E-01
RMM: 2 -0.163591900285E+04 -0.12838E+00 -0.35652E-01 2899 0.305E-01 0.170E+00
RMM: 3 -0.163586995670E+04 0.49046E-01 -0.50110E-02 2599 0.127E-01 0.140E+00
RMM: 4 -0.163609868547E+04 -0.22873E+00 -0.36717E-02 2552 0.991E-02 0.226E+00
RMM: 5 -0.163588525927E+04 0.21343E+00 -0.19548E-02 2500 0.765E-02 0.117E+00
RMM: 6 -0.163583108950E+04 0.54170E-01 -0.94411E-03 2496 0.563E-02 0.341E-01
RMM: 7 -0.163582958001E+04 0.15095E-02 -0.34260E-03 2494 0.345E-02 0.335E-01
RMM: 8 -0.163583265622E+04 -0.30762E-02 -0.30759E-03 2538 0.301E-02 0.402E-01
RMM: 9 -0.163582917805E+04 0.34782E-02 -0.23521E-03 2586 0.252E-02 0.262E-01
RMM: 10 -0.163582717348E+04 0.20046E-02 -0.12181E-03 2508 0.207E-02 0.161E-01
RMM: 11 -0.163582655106E+04 0.62242E-03 -0.41486E-04 2418 0.136E-02 0.670E-02
RMM: 12 -0.163582649678E+04 0.54276E-04 -0.14027E-04 2311 0.760E-03 0.494E-02
RMM: 13 -0.163582642742E+04 0.69358E-04 -0.46657E-05 1860 0.415E-03 0.233E-02
RMM: 14 -0.163582641284E+04 0.14582E-04 -0.16160E-05 1433 0.251E-03 0.119E-02
RMM: 15 -0.163582641131E+04 0.15309E-05 -0.70667E-06 1362 0.156E-03
3897 T= 1361. E= -.14736205E+04 F= -.16358264E+04 E0= -.16358425E+04 EK= 0.50482E+02 SP= 0.11E+03 SK= 0.22E-01
Information: wavefunction orthogonal band 1206 0.8876
Information: wavefunction orthogonal band 1207 0.8983
Information: wavefunction orthogonal band 1208 0.8930
Information: wavefunction orthogonal band 1209 0.8932
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163508637368E+04 0.74004E+00 -0.11757E+00 2421 0.776E-01 0.566E-01
RMM: 2 -0.163517686691E+04 -0.90493E-01 -0.30686E-01 2877 0.294E-01 0.142E+00
RMM: 3 -0.163520751280E+04 -0.30646E-01 -0.47837E-02 2599 0.124E-01 0.187E+00
RMM: 4 -0.163547788175E+04 -0.27037E+00 -0.41337E-02 2593 0.973E-02 0.240E+00
RMM: 5 -0.163517719253E+04 0.30069E+00 -0.23976E-02 2531 0.821E-02 0.146E+00
RMM: 6 -0.163512132317E+04 0.55869E-01 -0.12208E-02 2515 0.628E-02 0.453E-01
RMM: 7 -0.163511924728E+04 0.20759E-02 -0.54203E-03 2535 0.401E-02 0.312E-01
RMM: 8 -0.163512377955E+04 -0.45323E-02 -0.29788E-03 2524 0.301E-02 0.323E-01
RMM: 9 -0.163512122217E+04 0.25574E-02 -0.23670E-03 2575 0.236E-02 0.275E-01
RMM: 10 -0.163511727593E+04 0.39462E-02 -0.13920E-03 2520 0.215E-02 0.171E-01
RMM: 11 -0.163511713117E+04 0.14476E-03 -0.61899E-04 2466 0.156E-02 0.121E-01
RMM: 12 -0.163511672321E+04 0.40796E-03 -0.23096E-04 2362 0.991E-03 0.552E-02
RMM: 13 -0.163511664710E+04 0.76112E-04 -0.68445E-05 2127 0.535E-03 0.336E-02
RMM: 14 -0.163511662082E+04 0.26276E-04 -0.24225E-05 1576 0.296E-03 0.172E-02
RMM: 15 -0.163511661597E+04 0.48528E-05 -0.91779E-06 1375 0.186E-03
3898 T= 1337. E= -.14736203E+04 F= -.16351166E+04 E0= -.16351280E+04 EK= 0.49607E+02 SP= 0.11E+03 SK= 0.43E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163459669928E+04 0.51992E+00 -0.11877E+00 2420 0.784E-01 0.574E-01
RMM: 2 -0.163464280047E+04 -0.46101E-01 -0.29909E-01 2871 0.295E-01 0.782E-01
RMM: 3 -0.163489076874E+04 -0.24797E+00 -0.55260E-02 2577 0.130E-01 0.283E+00
RMM: 4 -0.163506416987E+04 -0.17340E+00 -0.40420E-02 2558 0.103E-01 0.309E+00
RMM: 5 -0.163465050745E+04 0.41366E+00 -0.17959E-02 2475 0.799E-02 0.911E-01
RMM: 6 -0.163463250758E+04 0.18000E-01 -0.95198E-03 2523 0.550E-02 0.426E-01
RMM: 7 -0.163462985356E+04 0.26540E-02 -0.37984E-03 2504 0.362E-02 0.332E-01
RMM: 8 -0.163462898738E+04 0.86618E-03 -0.19694E-03 2478 0.263E-02 0.223E-01
RMM: 9 -0.163463187403E+04 -0.28866E-02 -0.17131E-03 2561 0.207E-02 0.320E-01
RMM: 10 -0.163462785443E+04 0.40196E-02 -0.10812E-03 2527 0.188E-02 0.181E-01
RMM: 11 -0.163462730591E+04 0.54852E-03 -0.55446E-04 2477 0.150E-02 0.964E-02
RMM: 12 -0.163462713996E+04 0.16594E-03 -0.19127E-04 2332 0.938E-03 0.461E-02
RMM: 13 -0.163462710460E+04 0.35358E-04 -0.62372E-05 2014 0.477E-03 0.271E-02
RMM: 14 -0.163462709522E+04 0.93888E-05 -0.19856E-05 1519 0.269E-03
3899 T= 1323. E= -.14736220E+04 F= -.16346271E+04 E0= -.16346297E+04 EK= 0.49084E+02 SP= 0.11E+03 SK= 0.78E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163421160403E+04 0.41550E+00 -0.12337E+00 2420 0.797E-01 0.583E-01
RMM: 2 -0.163425755596E+04 -0.45952E-01 -0.31974E-01 2885 0.301E-01 0.659E-01
RMM: 3 -0.163457110777E+04 -0.31355E+00 -0.61131E-02 2548 0.136E-01 0.262E+00
RMM: 4 -0.163430826561E+04 0.26284E+00 -0.24348E-02 2445 0.953E-02 0.183E+00
RMM: 5 -0.163428678104E+04 0.21485E-01 -0.11529E-02 2569 0.601E-02 0.112E+00
RMM: 6 -0.163425642591E+04 0.30355E-01 -0.68941E-03 2493 0.480E-02 0.472E-01
RMM: 7 -0.163424884981E+04 0.75761E-02 -0.34504E-03 2499 0.329E-02 0.340E-01
RMM: 8 -0.163424532886E+04 0.35210E-02 -0.16367E-03 2464 0.240E-02 0.229E-01
RMM: 9 -0.163424786501E+04 -0.25361E-02 -0.14399E-03 2537 0.216E-02 0.300E-01
RMM: 10 -0.163424609999E+04 0.17650E-02 -0.12816E-03 2607 0.182E-02 0.230E-01
RMM: 11 -0.163424453393E+04 0.15661E-02 -0.62152E-04 2504 0.153E-02 0.909E-02
RMM: 12 -0.163424440640E+04 0.12753E-03 -0.20396E-04 2335 0.964E-03 0.412E-02
RMM: 13 -0.163424439385E+04 0.12543E-04 -0.67281E-05 2097 0.480E-03 0.322E-02
RMM: 14 -0.163424435887E+04 0.34980E-04 -0.20070E-05 1512 0.269E-03 0.152E-02
RMM: 15 -0.163424435543E+04 0.34442E-05 -0.79291E-06 1378 0.172E-03
3900 T= 1316. E= -.14736218E+04 F= -.16342444E+04 E0= -.16342357E+04 EK= 0.48814E+02 SP= 0.11E+03 SK= 0.16E-01
Information: wavefunction orthogonal band 1210 0.8976
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163388220007E+04 0.36216E+00 -0.12382E+00 2420 0.791E-01 0.559E-01
RMM: 2 -0.163392141415E+04 -0.39214E-01 -0.33141E-01 2903 0.302E-01 0.616E-01
RMM: 3 -0.163436143508E+04 -0.44002E+00 -0.61818E-02 2541 0.139E-01 0.381E+00
RMM: 4 -0.163414670575E+04 0.21473E+00 -0.33255E-02 2493 0.105E-01 0.251E+00
RMM: 5 -0.163392905860E+04 0.21765E+00 -0.13077E-02 2471 0.722E-02 0.670E-01
RMM: 6 -0.163393061893E+04 -0.15603E-02 -0.79890E-03 2517 0.507E-02 0.508E-01
RMM: 7 -0.163391763352E+04 0.12985E-01 -0.31090E-03 2485 0.316E-02 0.305E-01
RMM: 8 -0.163391736765E+04 0.26587E-03 -0.14146E-03 2456 0.232E-02 0.228E-01
RMM: 9 -0.163392222295E+04 -0.48553E-02 -0.17696E-03 2623 0.211E-02 0.369E-01
RMM: 10 -0.163391723540E+04 0.49875E-02 -0.15992E-03 2655 0.210E-02 0.194E-01
RMM: 11 -0.163391692834E+04 0.30707E-03 -0.82270E-04 2546 0.165E-02 0.121E-01
RMM: 12 -0.163391637399E+04 0.55434E-03 -0.29202E-04 2428 0.104E-02 0.649E-02
RMM: 13 -0.163391626305E+04 0.11095E-03 -0.69410E-05 2099 0.561E-03 0.267E-02
RMM: 14 -0.163391626160E+04 0.14522E-05 -0.25730E-05 1600 0.288E-03
3901 T= 1314. E= -.14736192E+04 F= -.16339163E+04 E0= -.16338976E+04 EK= 0.48748E+02 SP= 0.11E+03 SK= 0.53E-01
Information: wavefunction orthogonal band 1209 0.8873
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163361949699E+04 0.29677E+00 -0.11979E+00 2420 0.782E-01 0.579E-01
RMM: 2 -0.163369474706E+04 -0.75250E-01 -0.32321E-01 2901 0.299E-01 0.131E+00
RMM: 3 -0.163378993353E+04 -0.95186E-01 -0.47077E-02 2586 0.124E-01 0.235E+00
RMM: 4 -0.163371964576E+04 0.70288E-01 -0.29006E-02 2533 0.938E-02 0.115E+00
RMM: 5 -0.163368639346E+04 0.33252E-01 -0.11144E-02 2464 0.623E-02 0.830E-01
RMM: 6 -0.163367129009E+04 0.15103E-01 -0.57747E-03 2509 0.398E-02 0.815E-01
RMM: 7 -0.163365445641E+04 0.16834E-01 -0.37442E-03 2525 0.350E-02 0.304E-01
RMM: 8 -0.163365481587E+04 -0.35945E-03 -0.17708E-03 2481 0.253E-02 0.263E-01
RMM: 9 -0.163365907075E+04 -0.42549E-02 -0.21906E-03 2660 0.229E-02 0.355E-01
RMM: 10 -0.163365315296E+04 0.59178E-02 -0.14145E-03 2583 0.201E-02 0.168E-01
RMM: 11 -0.163365285079E+04 0.30217E-03 -0.75561E-04 2510 0.164E-02 0.117E-01
RMM: 12 -0.163365255511E+04 0.29568E-03 -0.24992E-04 2362 0.104E-02 0.535E-02
RMM: 13 -0.163365247898E+04 0.76137E-04 -0.73735E-05 2145 0.529E-03 0.365E-02
RMM: 14 -0.163365244856E+04 0.30417E-04 -0.22163E-05 1569 0.305E-03 0.191E-02
RMM: 15 -0.163365244582E+04 0.27410E-05 -0.80277E-06 1365 0.178E-03
3902 T= 1318. E= -.14736166E+04 F= -.16336524E+04 E0= -.16336275E+04 EK= 0.48896E+02 SP= 0.11E+03 SK= 0.11E+00
Information: wavefunction orthogonal band 1200 0.8978
Information: wavefunction orthogonal band 1201 0.8818
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163346524479E+04 0.18720E+00 -0.11952E+00 2420 0.790E-01 0.576E-01
RMM: 2 -0.163353297020E+04 -0.67725E-01 -0.30374E-01 2891 0.298E-01 0.103E+00
RMM: 3 -0.163365274072E+04 -0.11977E+00 -0.51612E-02 2557 0.128E-01 0.203E+00
RMM: 4 -0.163412333171E+04 -0.47059E+00 -0.47049E-02 2517 0.113E-01 0.496E+00
RMM: 5 -0.163353133565E+04 0.59200E+00 -0.24895E-02 2487 0.940E-02 0.918E-01
RMM: 6 -0.163350166807E+04 0.29668E-01 -0.90019E-03 2476 0.623E-02 0.418E-01
RMM: 7 -0.163349786795E+04 0.38001E-02 -0.40858E-03 2471 0.386E-02 0.302E-01
RMM: 8 -0.163350125539E+04 -0.33874E-02 -0.20366E-03 2464 0.276E-02 0.312E-01
RMM: 9 -0.163350018092E+04 0.10745E-02 -0.17286E-03 2567 0.210E-02 0.253E-01
RMM: 10 -0.163349755487E+04 0.26260E-02 -0.13959E-03 2591 0.199E-02 0.190E-01
RMM: 11 -0.163349685645E+04 0.69842E-03 -0.61687E-04 2489 0.152E-02 0.996E-02
RMM: 12 -0.163349660207E+04 0.25438E-03 -0.22375E-04 2335 0.954E-03 0.633E-02
RMM: 13 -0.163349651203E+04 0.90043E-04 -0.64099E-05 2109 0.533E-03 0.288E-02
RMM: 14 -0.163349649470E+04 0.17330E-04 -0.23228E-05 1576 0.276E-03 0.204E-02
RMM: 15 -0.163349648732E+04 0.73713E-05 -0.92537E-06 1367 0.186E-03
3903 T= 1329. E= -.14736047E+04 F= -.16334965E+04 E0= -.16334679E+04 EK= 0.49311E+02 SP= 0.11E+03 SK= 0.18E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163354440670E+04 -0.47912E-01 -0.12545E+00 2420 0.807E-01 0.588E-01
RMM: 2 -0.163360653761E+04 -0.62131E-01 -0.31742E-01 2895 0.302E-01 0.827E-01
RMM: 3 -0.163379089615E+04 -0.18436E+00 -0.56425E-02 2571 0.132E-01 0.217E+00
RMM: 4 -0.163372838173E+04 0.62514E-01 -0.26694E-02 2477 0.952E-02 0.198E+00
RMM: 5 -0.163362243260E+04 0.10595E+00 -0.11728E-02 2567 0.605E-02 0.146E+00
RMM: 6 -0.163358191612E+04 0.40516E-01 -0.77631E-03 2503 0.505E-02 0.480E-01
RMM: 7 -0.163357978191E+04 0.21342E-02 -0.36899E-03 2487 0.371E-02 0.322E-01
RMM: 8 -0.163357940351E+04 0.37840E-03 -0.19510E-03 2462 0.266E-02 0.254E-01
RMM: 9 -0.163358195956E+04 -0.25560E-02 -0.18746E-03 2584 0.226E-02 0.308E-01
RMM: 10 -0.163357903578E+04 0.29238E-02 -0.14827E-03 2599 0.194E-02 0.207E-01
RMM: 11 -0.163357736109E+04 0.16747E-02 -0.70001E-04 2489 0.164E-02 0.991E-02
RMM: 12 -0.163357729002E+04 0.71071E-04 -0.25712E-04 2371 0.102E-02 0.693E-02
RMM: 13 -0.163357713828E+04 0.15173E-03 -0.72073E-05 2182 0.560E-03 0.299E-02
RMM: 14 -0.163357712475E+04 0.13528E-04 -0.22009E-05 1556 0.285E-03 0.192E-02
RMM: 15 -0.163357711870E+04 0.60585E-05 -0.88421E-06 1372 0.185E-03
3904 T= 1351. E= -.14735993E+04 F= -.16335771E+04 E0= -.16335450E+04 EK= 0.50102E+02 SP= 0.11E+03 SK= 0.27E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163399325794E+04 -0.41613E+00 -0.13016E+00 2421 0.805E-01 0.572E-01
RMM: 2 -0.163407296863E+04 -0.79711E-01 -0.35788E-01 2907 0.309E-01 0.121E+00
RMM: 3 -0.163416746759E+04 -0.94499E-01 -0.52515E-02 2612 0.129E-01 0.233E+00
RMM: 4 -0.163458841631E+04 -0.42095E+00 -0.49632E-02 2499 0.116E-01 0.395E+00
RMM: 5 -0.163407348213E+04 0.51493E+00 -0.25945E-02 2494 0.932E-02 0.801E-01
RMM: 6 -0.163403528436E+04 0.38198E-01 -0.91684E-03 2492 0.582E-02 0.381E-01
RMM: 7 -0.163403414803E+04 0.11363E-02 -0.41271E-03 2476 0.383E-02 0.385E-01
RMM: 8 -0.163403824324E+04 -0.40952E-02 -0.32996E-03 2548 0.300E-02 0.485E-01
RMM: 9 -0.163403124604E+04 0.69972E-02 -0.18404E-03 2523 0.240E-02 0.215E-01
RMM: 10 -0.163403064282E+04 0.60322E-03 -0.10437E-03 2506 0.195E-02 0.139E-01
RMM: 11 -0.163403055710E+04 0.85719E-04 -0.54371E-04 2473 0.146E-02 0.107E-01
RMM: 12 -0.163403023065E+04 0.32645E-03 -0.22929E-04 2356 0.957E-03 0.554E-02
RMM: 13 -0.163403016502E+04 0.65631E-04 -0.68636E-05 2140 0.528E-03 0.415E-02
RMM: 14 -0.163403011855E+04 0.46470E-04 -0.24658E-05 1576 0.296E-03 0.171E-02
RMM: 15 -0.163403011560E+04 0.29457E-05 -0.87406E-06 1369 0.183E-03
3905 T= 1385. E= -.14736077E+04 F= -.16340301E+04 E0= -.16339936E+04 EK= 0.51392E+02 SP= 0.11E+03 SK= 0.35E+00
Information: wavefunction orthogonal band 1201 0.8867
Information: wavefunction orthogonal band 1204 0.8618
Information: wavefunction orthogonal band 1210 0.8801
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163481248528E+04 -0.78237E+00 -0.12281E+00 2421 0.774E-01 0.528E-01
RMM: 2 -0.163495586089E+04 -0.14338E+00 -0.36016E-01 2913 0.303E-01 0.207E+00
RMM: 3 -0.163488792082E+04 0.67940E-01 -0.48569E-02 2622 0.125E-01 0.134E+00
RMM: 4 -0.163506828193E+04 -0.18036E+00 -0.32198E-02 2504 0.978E-02 0.240E+00
RMM: 5 -0.163488725325E+04 0.18103E+00 -0.14664E-02 2479 0.695E-02 0.735E-01
RMM: 6 -0.163485239769E+04 0.34856E-01 -0.64690E-03 2514 0.461E-02 0.316E-01
RMM: 7 -0.163485112367E+04 0.12740E-02 -0.29011E-03 2465 0.327E-02 0.291E-01
RMM: 8 -0.163485213040E+04 -0.10067E-02 -0.17277E-03 2475 0.252E-02 0.274E-01
RMM: 9 -0.163485337875E+04 -0.12483E-02 -0.14977E-03 2568 0.204E-02 0.302E-01
RMM: 10 -0.163484973719E+04 0.36416E-02 -0.98426E-04 2554 0.169E-02 0.124E-01
RMM: 11 -0.163484929631E+04 0.44087E-03 -0.33843E-04 2414 0.121E-02 0.563E-02
RMM: 12 -0.163484928807E+04 0.82456E-05 -0.11341E-04 2279 0.677E-03 0.446E-02
RMM: 13 -0.163484923369E+04 0.54382E-04 -0.45005E-05 1778 0.377E-03 0.278E-02
RMM: 14 -0.163484921307E+04 0.20612E-04 -0.12887E-05 1390 0.226E-03 0.116E-02
RMM: 15 -0.163484921298E+04 0.94908E-07 -0.55799E-06 1277 0.140E-03
3906 T= 1433. E= -.14736213E+04 F= -.16348492E+04 E0= -.16348096E+04 EK= 0.53167E+02 SP= 0.11E+03 SK= 0.41E+00
Information: wavefunction orthogonal band 1206 0.8874
Information: wavefunction orthogonal band 1208 0.8724
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163583215090E+04 -0.98294E+00 -0.11569E+00 2420 0.768E-01 0.537E-01
RMM: 2 -0.163586638042E+04 -0.34230E-01 -0.30628E-01 2910 0.292E-01 0.445E-01
RMM: 3 -0.163630743998E+04 -0.44106E+00 -0.62805E-02 2563 0.135E-01 0.312E+00
RMM: 4 -0.163592994896E+04 0.37749E+00 -0.25796E-02 2445 0.969E-02 0.160E+00
RMM: 5 -0.163588152088E+04 0.48428E-01 -0.10745E-02 2595 0.588E-02 0.871E-01
RMM: 6 -0.163587179402E+04 0.97269E-02 -0.62750E-03 2501 0.440E-02 0.477E-01
RMM: 7 -0.163586644606E+04 0.53480E-02 -0.29477E-03 2477 0.313E-02 0.306E-01
RMM: 8 -0.163586532734E+04 0.11187E-02 -0.14114E-03 2453 0.235E-02 0.207E-01
RMM: 9 -0.163587049959E+04 -0.51723E-02 -0.16540E-03 2607 0.204E-02 0.326E-01
RMM: 10 -0.163586474716E+04 0.57524E-02 -0.13030E-03 2600 0.194E-02 0.159E-01
RMM: 11 -0.163586436988E+04 0.37729E-03 -0.60997E-04 2497 0.147E-02 0.104E-01
RMM: 12 -0.163586402511E+04 0.34476E-03 -0.20486E-04 2330 0.912E-03 0.532E-02
RMM: 13 -0.163586395407E+04 0.71047E-04 -0.49731E-05 1886 0.477E-03 0.199E-02
RMM: 14 -0.163586394968E+04 0.43820E-05 -0.14956E-05 1427 0.230E-03
3907 T= 1488. E= -.14736489E+04 F= -.16358639E+04 E0= -.16358242E+04 EK= 0.55218E+02 SP= 0.11E+03 SK= 0.44E+00
Information: wavefunction orthogonal band 1209 0.8892
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163675433183E+04 -0.89038E+00 -0.11720E+00 2421 0.794E-01 0.576E-01
RMM: 2 -0.163678979823E+04 -0.35466E-01 -0.27742E-01 2873 0.292E-01 0.626E-01
RMM: 3 -0.163726741552E+04 -0.47762E+00 -0.63432E-02 2575 0.136E-01 0.413E+00
RMM: 4 -0.163706770277E+04 0.19971E+00 -0.39438E-02 2477 0.110E-01 0.242E+00
RMM: 5 -0.163683718947E+04 0.23051E+00 -0.18096E-02 2477 0.807E-02 0.143E+00
RMM: 6 -0.163678510560E+04 0.52084E-01 -0.99440E-03 2489 0.585E-02 0.407E-01
RMM: 7 -0.163678975560E+04 -0.46500E-02 -0.50060E-03 2528 0.399E-02 0.408E-01
RMM: 8 -0.163679164918E+04 -0.18936E-02 -0.34733E-03 2547 0.303E-02 0.372E-01
RMM: 9 -0.163678418517E+04 0.74640E-02 -0.18758E-03 2514 0.234E-02 0.226E-01
RMM: 10 -0.163678322830E+04 0.95687E-03 -0.10364E-03 2487 0.197E-02 0.152E-01
RMM: 11 -0.163678317622E+04 0.52081E-04 -0.57368E-04 2470 0.154E-02 0.120E-01
RMM: 12 -0.163678284371E+04 0.33250E-03 -0.23466E-04 2347 0.102E-02 0.571E-02
RMM: 13 -0.163678278946E+04 0.54253E-04 -0.70510E-05 2128 0.541E-03 0.242E-02
RMM: 14 -0.163678278213E+04 0.73277E-05 -0.27516E-05 1606 0.288E-03
3908 T= 1543. E= -.14736727E+04 F= -.16367828E+04 E0= -.16367457E+04 EK= 0.57228E+02 SP= 0.11E+03 SK= 0.43E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163732914703E+04 -0.54636E+00 -0.12991E+00 2420 0.829E-01 0.609E-01
RMM: 2 -0.163751042305E+04 -0.18128E+00 -0.32901E-01 2858 0.311E-01 0.252E+00
RMM: 3 -0.163740822135E+04 0.10220E+00 -0.54082E-02 2586 0.133E-01 0.141E+00
RMM: 4 -0.163744342543E+04 -0.35204E-01 -0.36151E-02 2619 0.959E-02 0.108E+00
RMM: 5 -0.163740868582E+04 0.34740E-01 -0.14266E-02 2481 0.644E-02 0.101E+00
RMM: 6 -0.163737383845E+04 0.34847E-01 -0.62879E-03 2533 0.411E-02 0.564E-01
RMM: 7 -0.163736542760E+04 0.84108E-02 -0.42103E-03 2522 0.361E-02 0.326E-01
RMM: 8 -0.163737234863E+04 -0.69210E-02 -0.37093E-03 2617 0.306E-02 0.523E-01
RMM: 9 -0.163736329596E+04 0.90527E-02 -0.22352E-03 2567 0.250E-02 0.214E-01
RMM: 10 -0.163736246447E+04 0.83149E-03 -0.10294E-03 2497 0.201E-02 0.173E-01
RMM: 11 -0.163736211468E+04 0.34979E-03 -0.46600E-04 2426 0.143E-02 0.839E-02
RMM: 12 -0.163736200558E+04 0.10910E-03 -0.14681E-04 2293 0.815E-03 0.351E-02
RMM: 13 -0.163736199939E+04 0.61817E-05 -0.45452E-05 1854 0.407E-03
3909 T= 1588. E= -.14736849E+04 F= -.16373620E+04 E0= -.16373297E+04 EK= 0.58904E+02 SP= 0.10E+03 SK= 0.38E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163744425360E+04 -0.82248E-01 -0.13743E+00 2421 0.846E-01 0.634E-01
RMM: 2 -0.163754156152E+04 -0.97308E-01 -0.36164E-01 2905 0.317E-01 0.141E+00
RMM: 3 -0.163765562570E+04 -0.11406E+00 -0.58384E-02 2593 0.136E-01 0.268E+00
RMM: 4 -0.163790549054E+04 -0.24986E+00 -0.47947E-02 2540 0.112E-01 0.292E+00
RMM: 5 -0.163754300339E+04 0.36249E+00 -0.28205E-02 2516 0.913E-02 0.108E+00
RMM: 6 -0.163748934541E+04 0.53658E-01 -0.12565E-02 2506 0.630E-02 0.493E-01
RMM: 7 -0.163748404928E+04 0.52961E-02 -0.46927E-03 2504 0.392E-02 0.324E-01
RMM: 8 -0.163748908754E+04 -0.50383E-02 -0.28432E-03 2516 0.280E-02 0.443E-01
RMM: 9 -0.163748296631E+04 0.61212E-02 -0.19056E-03 2528 0.236E-02 0.248E-01
RMM: 10 -0.163748158398E+04 0.13823E-02 -0.11819E-03 2511 0.208E-02 0.175E-01
RMM: 11 -0.163748149138E+04 0.92593E-04 -0.65401E-04 2486 0.163E-02 0.133E-01
RMM: 12 -0.163748119052E+04 0.30086E-03 -0.28240E-04 2341 0.112E-02 0.521E-02
RMM: 13 -0.163748116098E+04 0.29538E-04 -0.75244E-05 2202 0.570E-03 0.427E-02
RMM: 14 -0.163748112877E+04 0.32213E-04 -0.31413E-05 1640 0.313E-03 0.211E-02
RMM: 15 -0.163748111835E+04 0.10420E-04 -0.11111E-05 1382 0.206E-03 0.130E-02
RMM: 16 -0.163748111608E+04 0.22731E-05 -0.50801E-06 1351 0.138E-03
3910 T= 1619. E= -.14736902E+04 F= -.16374811E+04 E0= -.16374558E+04 EK= 0.60069E+02 SP= 0.10E+03 SK= 0.31E+00
Information: wavefunction orthogonal band 1206 0.8866
Information: wavefunction orthogonal band 1207 0.8894
Information: wavefunction orthogonal band 1210 0.8986
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163707401131E+04 0.40711E+00 -0.13923E+00 2421 0.858E-01 0.641E-01
RMM: 2 -0.163714351041E+04 -0.69499E-01 -0.36351E-01 2906 0.317E-01 0.899E-01
RMM: 3 -0.163738024888E+04 -0.23674E+00 -0.65698E-02 2545 0.143E-01 0.249E+00
RMM: 4 -0.163773603702E+04 -0.35579E+00 -0.50404E-02 2500 0.121E-01 0.511E+00
RMM: 5 -0.163712788620E+04 0.60815E+00 -0.25475E-02 2478 0.967E-02 0.719E-01
RMM: 6 -0.163712687929E+04 0.10069E-02 -0.91864E-03 2486 0.622E-02 0.524E-01
RMM: 7 -0.163711449399E+04 0.12385E-01 -0.45964E-03 2532 0.363E-02 0.330E-01
RMM: 8 -0.163711232907E+04 0.21649E-02 -0.20637E-03 2463 0.269E-02 0.201E-01
RMM: 9 -0.163711497081E+04 -0.26417E-02 -0.16536E-03 2523 0.225E-02 0.287E-01
RMM: 10 -0.163711393451E+04 0.10363E-02 -0.14896E-03 2609 0.193E-02 0.225E-01
RMM: 11 -0.163711161469E+04 0.23198E-02 -0.78660E-04 2544 0.153E-02 0.912E-02
RMM: 12 -0.163711145974E+04 0.15495E-03 -0.21595E-04 2328 0.976E-03 0.738E-02
RMM: 13 -0.163711135822E+04 0.10153E-03 -0.69749E-05 2132 0.543E-03 0.292E-02
RMM: 14 -0.163711134768E+04 0.10534E-04 -0.25326E-05 1595 0.301E-03 0.163E-02
RMM: 15 -0.163711134581E+04 0.18728E-05 -0.95829E-06 1379 0.189E-03
3911 T= 1635. E= -.14736867E+04 F= -.16371113E+04 E0= -.16370931E+04 EK= 0.60651E+02 SP= 0.10E+03 SK= 0.24E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163630320046E+04 0.80815E+00 -0.14312E+00 2420 0.870E-01 0.648E-01
RMM: 2 -0.163640201980E+04 -0.98819E-01 -0.38180E-01 2917 0.322E-01 0.143E+00
RMM: 3 -0.163651946114E+04 -0.11744E+00 -0.60399E-02 2574 0.139E-01 0.265E+00
RMM: 4 -0.163686522396E+04 -0.34576E+00 -0.54391E-02 2578 0.113E-01 0.303E+00
RMM: 5 -0.163640032495E+04 0.46490E+00 -0.32873E-02 2532 0.965E-02 0.122E+00
RMM: 6 -0.163635009031E+04 0.50235E-01 -0.14070E-02 2499 0.668E-02 0.571E-01
RMM: 7 -0.163634508993E+04 0.50004E-02 -0.58929E-03 2539 0.420E-02 0.312E-01
RMM: 8 -0.163635663415E+04 -0.11544E-01 -0.44067E-03 2548 0.332E-02 0.461E-01
RMM: 9 -0.163634304676E+04 0.13587E-01 -0.24685E-03 2523 0.266E-02 0.217E-01
RMM: 10 -0.163634267299E+04 0.37377E-03 -0.12554E-03 2488 0.219E-02 0.207E-01
RMM: 11 -0.163634208176E+04 0.59123E-03 -0.63296E-04 2454 0.167E-02 0.108E-01
RMM: 12 -0.163634195873E+04 0.12303E-03 -0.24268E-04 2336 0.106E-02 0.568E-02
RMM: 13 -0.163634191145E+04 0.47281E-04 -0.68237E-05 2134 0.562E-03 0.231E-02
RMM: 14 -0.163634191713E+04 -0.56729E-05 -0.29914E-05 1631 0.292E-03
3912 T= 1637. E= -.14736761E+04 F= -.16363419E+04 E0= -.16363300E+04 EK= 0.60711E+02 SP= 0.10E+03 SK= 0.17E+00
Information: wavefunction orthogonal band 1205 0.8945
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163534202736E+04 0.99988E+00 -0.14261E+00 2423 0.871E-01 0.647E-01
RMM: 2 -0.163539861257E+04 -0.56585E-01 -0.36883E-01 2912 0.320E-01 0.795E-01
RMM: 3 -0.163581111522E+04 -0.41250E+00 -0.68709E-02 2575 0.145E-01 0.399E+00
RMM: 4 -0.163563475400E+04 0.17636E+00 -0.45403E-02 2476 0.121E-01 0.265E+00
RMM: 5 -0.163549348397E+04 0.14127E+00 -0.26056E-02 2501 0.920E-02 0.129E+00
RMM: 6 -0.163538602970E+04 0.10745E+00 -0.11412E-02 2486 0.610E-02 0.391E-01
RMM: 7 -0.163538613334E+04 -0.10364E-03 -0.62650E-03 2582 0.412E-02 0.395E-01
RMM: 8 -0.163538652247E+04 -0.38913E-03 -0.34692E-03 2515 0.301E-02 0.418E-01
RMM: 9 -0.163538032995E+04 0.61925E-02 -0.18746E-03 2495 0.246E-02 0.195E-01
RMM: 10 -0.163538022813E+04 0.10182E-03 -0.10818E-03 2487 0.206E-02 0.171E-01
RMM: 11 -0.163537993456E+04 0.29357E-03 -0.61295E-04 2461 0.160E-02 0.119E-01
RMM: 12 -0.163537970062E+04 0.23394E-03 -0.22599E-04 2326 0.100E-02 0.510E-02
RMM: 13 -0.163537966240E+04 0.38219E-04 -0.67458E-05 2120 0.523E-03 0.310E-02
RMM: 14 -0.163537965296E+04 0.94389E-05 -0.26817E-05 1610 0.306E-03
3913 T= 1629. E= -.14736564E+04 F= -.16353797E+04 E0= -.16353727E+04 EK= 0.60451E+02 SP= 0.10E+03 SK= 0.12E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163446935562E+04 0.91031E+00 -0.14917E+00 2421 0.884E-01 0.648E-01
RMM: 2 -0.163452932781E+04 -0.59972E-01 -0.40119E-01 2910 0.327E-01 0.748E-01
RMM: 3 -0.163489988953E+04 -0.37056E+00 -0.73458E-02 2555 0.150E-01 0.329E+00
RMM: 4 -0.163487866607E+04 0.21223E-01 -0.53996E-02 2498 0.126E-01 0.394E+00
RMM: 5 -0.163465893825E+04 0.21973E+00 -0.34556E-02 2533 0.102E-01 0.143E+00
RMM: 6 -0.163452032453E+04 0.13861E+00 -0.13520E-02 2480 0.691E-02 0.546E-01
RMM: 7 -0.163451345444E+04 0.68701E-02 -0.68715E-03 2509 0.470E-02 0.333E-01
RMM: 8 -0.163451148678E+04 0.19677E-02 -0.19436E-03 2438 0.283E-02 0.195E-01
RMM: 9 -0.163451750753E+04 -0.60208E-02 -0.25842E-03 2603 0.257E-02 0.378E-01
RMM: 10 -0.163451238630E+04 0.51212E-02 -0.19999E-03 2612 0.226E-02 0.225E-01
RMM: 11 -0.163451094080E+04 0.14455E-02 -0.70539E-04 2470 0.167E-02 0.103E-01
RMM: 12 -0.163451082714E+04 0.11366E-03 -0.22669E-04 2317 0.990E-03 0.530E-02
RMM: 13 -0.163451078156E+04 0.45575E-04 -0.60507E-05 2023 0.511E-03 0.204E-02
RMM: 14 -0.163451078662E+04 -0.50637E-05 -0.28682E-05 1631 0.282E-03
3914 T= 1621. E= -.14736446E+04 F= -.16345108E+04 E0= -.16345072E+04 EK= 0.60144E+02 SP= 0.10E+03 SK= 0.75E-01
Information: wavefunction orthogonal band 1207 0.8892
Information: wavefunction orthogonal band 1208 0.8967
Information: wavefunction orthogonal band 1210 0.8390
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163392313408E+04 0.58765E+00 -0.14978E+00 2420 0.887E-01 0.642E-01
RMM: 2 -0.163422679489E+04 -0.30366E+00 -0.40819E-01 2889 0.331E-01 0.317E+00
RMM: 3 -0.163398875905E+04 0.23804E+00 -0.63413E-02 2564 0.145E-01 0.118E+00
RMM: 4 -0.163404051992E+04 -0.51761E-01 -0.34220E-02 2583 0.102E-01 0.119E+00
RMM: 5 -0.163397169496E+04 0.68825E-01 -0.13108E-02 2452 0.670E-02 0.507E-01
RMM: 6 -0.163402277394E+04 -0.51079E-01 -0.89467E-03 2561 0.454E-02 0.104E+00
RMM: 7 -0.163396980448E+04 0.52969E-01 -0.57364E-03 2541 0.402E-02 0.436E-01
RMM: 8 -0.163397566423E+04 -0.58598E-02 -0.46108E-03 2579 0.369E-02 0.487E-01
RMM: 9 -0.163396759685E+04 0.80674E-02 -0.36397E-03 2604 0.308E-02 0.267E-01
RMM: 10 -0.163396527446E+04 0.23224E-02 -0.14617E-03 2479 0.232E-02 0.154E-01
RMM: 11 -0.163396476500E+04 0.50946E-03 -0.44439E-04 2413 0.135E-02 0.773E-02
RMM: 12 -0.163396460634E+04 0.15866E-03 -0.13132E-04 2292 0.733E-03 0.430E-02
RMM: 13 -0.163396457939E+04 0.26955E-04 -0.45399E-05 1805 0.405E-03 0.195E-02
RMM: 14 -0.163396457792E+04 0.14713E-05 -0.18764E-05 1474 0.248E-03
3915 T= 1618. E= -.14736374E+04 F= -.16339646E+04 E0= -.16339641E+04 EK= 0.60033E+02 SP= 0.10E+03 SK= 0.43E-01
Information: wavefunction orthogonal band 1199 0.8984
Information: wavefunction orthogonal band 1205 0.8996
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163377704942E+04 0.18753E+00 -0.14247E+00 2420 0.867E-01 0.620E-01
RMM: 2 -0.163383258320E+04 -0.55534E-01 -0.36378E-01 2903 0.320E-01 0.708E-01
RMM: 3 -0.163424047772E+04 -0.40789E+00 -0.71982E-02 2582 0.146E-01 0.366E+00
RMM: 4 -0.163403875536E+04 0.20172E+00 -0.46447E-02 2495 0.120E-01 0.289E+00
RMM: 5 -0.163404560999E+04 -0.68546E-02 -0.37241E-02 2555 0.101E-01 0.184E+00
RMM: 6 -0.163381889054E+04 0.22672E+00 -0.14373E-02 2489 0.690E-02 0.423E-01
RMM: 7 -0.163381804059E+04 0.84995E-03 -0.73894E-03 2542 0.464E-02 0.374E-01
RMM: 8 -0.163381536707E+04 0.26735E-02 -0.20436E-03 2430 0.286E-02 0.211E-01
RMM: 9 -0.163382112553E+04 -0.57585E-02 -0.27175E-03 2601 0.259E-02 0.385E-01
RMM: 10 -0.163381533959E+04 0.57859E-02 -0.18173E-03 2583 0.225E-02 0.198E-01
RMM: 11 -0.163381458711E+04 0.75248E-03 -0.72592E-04 2477 0.167E-02 0.115E-01
RMM: 12 -0.163381436613E+04 0.22098E-03 -0.22305E-04 2340 0.994E-03 0.432E-02
RMM: 13 -0.163381433435E+04 0.31775E-04 -0.85187E-05 2238 0.510E-03 0.318E-02
RMM: 14 -0.163381430583E+04 0.28516E-04 -0.26926E-05 1631 0.306E-03 0.220E-02
RMM: 15 -0.163381429696E+04 0.88746E-05 -0.11269E-05 1382 0.209E-03
3916 T= 1622. E= -.14736478E+04 F= -.16338143E+04 E0= -.16338183E+04 EK= 0.60184E+02 SP= 0.10E+03 SK= 0.20E-01
Information: wavefunction orthogonal band 1209 0.8925
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163384576599E+04 -0.31460E-01 -0.13916E+00 2420 0.859E-01 0.644E-01
RMM: 2 -0.163409702842E+04 -0.25126E+00 -0.36199E-01 2871 0.321E-01 0.256E+00
RMM: 3 -0.163393451686E+04 0.16251E+00 -0.60791E-02 2572 0.141E-01 0.159E+00
RMM: 4 -0.163442672834E+04 -0.49221E+00 -0.63595E-02 2521 0.126E-01 0.342E+00
RMM: 5 -0.163398372582E+04 0.44300E+00 -0.39150E-02 2549 0.103E-01 0.114E+00
RMM: 6 -0.163388779649E+04 0.95929E-01 -0.12978E-02 2481 0.672E-02 0.446E-01
RMM: 7 -0.163388478662E+04 0.30099E-02 -0.69562E-03 2537 0.439E-02 0.390E-01
RMM: 8 -0.163389000657E+04 -0.52200E-02 -0.41188E-03 2532 0.340E-02 0.430E-01
RMM: 9 -0.163388442908E+04 0.55775E-02 -0.30022E-03 2551 0.284E-02 0.310E-01
RMM: 10 -0.163388156627E+04 0.28628E-02 -0.15700E-03 2500 0.232E-02 0.156E-01
RMM: 11 -0.163388115574E+04 0.41053E-03 -0.59561E-04 2435 0.161E-02 0.101E-01
RMM: 12 -0.163388098459E+04 0.17115E-03 -0.21512E-04 2369 0.962E-03 0.624E-02
RMM: 13 -0.163388090546E+04 0.79125E-04 -0.76464E-05 2194 0.565E-03 0.257E-02
RMM: 14 -0.163388089545E+04 0.10012E-04 -0.29485E-05 1628 0.312E-03 0.216E-02
RMM: 15 -0.163388088842E+04 0.70338E-05 -0.11455E-05 1383 0.209E-03
3917 T= 1629. E= -.14736724E+04 F= -.16338809E+04 E0= -.16338912E+04 EK= 0.60418E+02 SP= 0.10E+03 SK= 0.51E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163381288007E+04 0.68015E-01 -0.14732E+00 2421 0.889E-01 0.673E-01
RMM: 2 -0.163421034226E+04 -0.39746E+00 -0.37442E-01 2850 0.333E-01 0.358E+00
RMM: 3 -0.163387533061E+04 0.33501E+00 -0.69249E-02 2579 0.150E-01 0.121E+00
RMM: 4 -0.163415397478E+04 -0.27864E+00 -0.54796E-02 2549 0.121E-01 0.240E+00
RMM: 5 -0.163395425002E+04 0.19972E+00 -0.27972E-02 2517 0.889E-02 0.121E+00
RMM: 6 -0.163385215838E+04 0.10209E+00 -0.10423E-02 2496 0.579E-02 0.348E-01
RMM: 7 -0.163385297640E+04 -0.81802E-03 -0.64513E-03 2591 0.407E-02 0.350E-01
RMM: 8 -0.163385234783E+04 0.62857E-03 -0.29801E-03 2478 0.323E-02 0.346E-01
RMM: 9 -0.163385222939E+04 0.11843E-03 -0.20315E-03 2518 0.261E-02 0.246E-01
RMM: 10 -0.163385214914E+04 0.80258E-04 -0.19201E-03 2600 0.218E-02 0.257E-01
RMM: 11 -0.163384942513E+04 0.27240E-02 -0.88357E-04 2492 0.174E-02 0.103E-01
RMM: 12 -0.163384920016E+04 0.22497E-03 -0.21243E-04 2305 0.971E-03 0.582E-02
RMM: 13 -0.163384914694E+04 0.53224E-04 -0.77785E-05 2162 0.533E-03 0.255E-02
RMM: 14 -0.163384914177E+04 0.51684E-05 -0.28167E-05 1606 0.307E-03
3918 T= 1629. E= -.14736886E+04 F= -.16338491E+04 E0= -.16338656E+04 EK= 0.60434E+02 SP= 0.10E+03 SK= 0.73E-08
Information: wavefunction orthogonal band 1208 0.8919
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163346523977E+04 0.38391E+00 -0.15853E+00 2421 0.921E-01 0.668E-01
RMM: 2 -0.163357931289E+04 -0.11407E+00 -0.38804E-01 2869 0.342E-01 0.176E+00
RMM: 3 -0.163365635956E+04 -0.77047E-01 -0.66080E-02 2610 0.145E-01 0.246E+00
RMM: 4 -0.163357899278E+04 0.77367E-01 -0.33963E-02 2589 0.100E-01 0.108E+00
RMM: 5 -0.163358537978E+04 -0.63870E-02 -0.14346E-02 2522 0.645E-02 0.127E+00
RMM: 6 -0.163351451122E+04 0.70869E-01 -0.83865E-03 2500 0.490E-02 0.587E-01
RMM: 7 -0.163350734416E+04 0.71671E-02 -0.47963E-03 2519 0.404E-02 0.344E-01
RMM: 8 -0.163350772756E+04 -0.38340E-03 -0.21621E-03 2477 0.285E-02 0.261E-01
RMM: 9 -0.163351229220E+04 -0.45646E-02 -0.23328E-03 2617 0.248E-02 0.358E-01
RMM: 10 -0.163350700784E+04 0.52844E-02 -0.20229E-03 2636 0.233E-02 0.213E-01
RMM: 11 -0.163350558474E+04 0.14231E-02 -0.82711E-04 2490 0.175E-02 0.120E-01
RMM: 12 -0.163350525466E+04 0.33008E-03 -0.23149E-04 2347 0.101E-02 0.467E-02
RMM: 13 -0.163350521257E+04 0.42089E-04 -0.61512E-05 2062 0.512E-03 0.255E-02
RMM: 14 -0.163350522431E+04 -0.11732E-04 -0.28757E-05 1617 0.297E-03 0.285E-02
RMM: 15 -0.163350520508E+04 0.19228E-04 -0.11213E-05 1395 0.199E-03 0.145E-02
RMM: 16 -0.163350520094E+04 0.41421E-05 -0.51012E-06 1373 0.145E-03
3919 T= 1618. E= -.14736877E+04 F= -.16335052E+04 E0= -.16335255E+04 EK= 0.60027E+02 SP= 0.10E+03 SK= 0.47E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163282947171E+04 0.67573E+00 -0.16880E+00 2421 0.940E-01 0.643E-01
RMM: 2 -0.163302605778E+04 -0.19659E+00 -0.42549E-01 2880 0.355E-01 0.238E+00
RMM: 3 -0.163294373045E+04 0.82327E-01 -0.68480E-02 2589 0.150E-01 0.170E+00
RMM: 4 -0.163355295781E+04 -0.60923E+00 -0.62068E-02 2525 0.126E-01 0.349E+00
RMM: 5 -0.163288006700E+04 0.67289E+00 -0.29014E-02 2500 0.974E-02 0.642E-01
RMM: 6 -0.163287781110E+04 0.22559E-02 -0.92818E-03 2498 0.589E-02 0.417E-01
RMM: 7 -0.163288362838E+04 -0.58173E-02 -0.64927E-03 2561 0.403E-02 0.440E-01
RMM: 8 -0.163287513074E+04 0.84976E-02 -0.30682E-03 2495 0.302E-02 0.230E-01
RMM: 9 -0.163287897502E+04 -0.38443E-02 -0.23298E-03 2559 0.258E-02 0.335E-01
RMM: 10 -0.163287716888E+04 0.18061E-02 -0.15838E-03 2565 0.205E-02 0.255E-01
RMM: 11 -0.163287394380E+04 0.32251E-02 -0.74297E-04 2484 0.169E-02 0.108E-01
RMM: 12 -0.163287375056E+04 0.19324E-03 -0.23179E-04 2318 0.102E-02 0.516E-02
RMM: 13 -0.163287371695E+04 0.33618E-04 -0.74447E-05 2155 0.529E-03 0.295E-02
RMM: 14 -0.163287370035E+04 0.16593E-04 -0.30129E-05 1644 0.319E-03 0.201E-02
RMM: 15 -0.163287369262E+04 0.77301E-05 -0.11079E-05 1383 0.208E-03
3920 T= 1597. E= -.14736680E+04 F= -.16328737E+04 E0= -.16328943E+04 EK= 0.59236E+02 SP= 0.10E+03 SK= 0.16E-01
Information: wavefunction orthogonal band 1209 0.8614
Information: wavefunction orthogonal band 1210 0.8852
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163217592598E+04 0.69777E+00 -0.16488E+00 2421 0.937E-01 0.628E-01
RMM: 2 -0.163223180074E+04 -0.55875E-01 -0.40486E-01 2894 0.347E-01 0.737E-01
RMM: 3 -0.163262127132E+04 -0.38947E+00 -0.79124E-02 2589 0.155E-01 0.338E+00
RMM: 4 -0.163271452031E+04 -0.93249E-01 -0.48762E-02 2492 0.121E-01 0.347E+00
RMM: 5 -0.163223093822E+04 0.48358E+00 -0.19486E-02 2470 0.876E-02 0.863E-01
RMM: 6 -0.163222344442E+04 0.74938E-02 -0.10045E-02 2513 0.592E-02 0.444E-01
RMM: 7 -0.163222627992E+04 -0.28355E-02 -0.59220E-03 2561 0.397E-02 0.417E-01
RMM: 8 -0.163222204299E+04 0.42369E-02 -0.28821E-03 2493 0.297E-02 0.270E-01
RMM: 9 -0.163222361573E+04 -0.15727E-02 -0.26006E-03 2596 0.246E-02 0.296E-01
RMM: 10 -0.163221914947E+04 0.44663E-02 -0.17018E-03 2560 0.234E-02 0.181E-01
RMM: 11 -0.163221838998E+04 0.75949E-03 -0.63005E-04 2450 0.166E-02 0.707E-02
RMM: 12 -0.163221829598E+04 0.94004E-04 -0.15842E-04 2317 0.866E-03 0.335E-02
RMM: 13 -0.163221828835E+04 0.76304E-05 -0.54637E-05 1893 0.415E-03
3921 T= 1572. E= -.14736458E+04 F= -.16322183E+04 E0= -.16322345E+04 EK= 0.58333E+02 SP= 0.10E+03 SK= 0.30E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163177711753E+04 0.44118E+00 -0.15569E+00 2421 0.912E-01 0.635E-01
RMM: 2 -0.163181599112E+04 -0.38874E-01 -0.38622E-01 2910 0.337E-01 0.467E-01
RMM: 3 -0.163236345122E+04 -0.54746E+00 -0.91119E-02 2552 0.167E-01 0.455E+00
RMM: 4 -0.163197610227E+04 0.38735E+00 -0.41815E-02 2480 0.118E-01 0.169E+00
RMM: 5 -0.163193996927E+04 0.36133E-01 -0.22080E-02 2517 0.838E-02 0.173E+00
RMM: 6 -0.163182862955E+04 0.11134E+00 -0.11938E-02 2518 0.596E-02 0.536E-01
RMM: 7 -0.163182079790E+04 0.78317E-02 -0.56699E-03 2491 0.456E-02 0.353E-01
RMM: 8 -0.163182625257E+04 -0.54547E-02 -0.34144E-03 2537 0.311E-02 0.495E-01
RMM: 9 -0.163181851133E+04 0.77412E-02 -0.19366E-03 2512 0.243E-02 0.226E-01
RMM: 10 -0.163181827422E+04 0.23711E-03 -0.14622E-03 2554 0.222E-02 0.192E-01
RMM: 11 -0.163181764782E+04 0.62640E-03 -0.77953E-04 2496 0.176E-02 0.131E-01
RMM: 12 -0.163181740172E+04 0.24610E-03 -0.28582E-04 2378 0.113E-02 0.517E-02
RMM: 13 -0.163181735687E+04 0.44853E-04 -0.81862E-05 2191 0.548E-03 0.330E-02
RMM: 14 -0.163181733198E+04 0.24891E-04 -0.29393E-05 1630 0.306E-03 0.166E-02
RMM: 15 -0.163181732949E+04 0.24929E-05 -0.98042E-06 1377 0.188E-03
3922 T= 1553. E= -.14736423E+04 F= -.16318173E+04 E0= -.16318247E+04 EK= 0.57600E+02 SP= 0.10E+03 SK= 0.44E-01
Information: wavefunction orthogonal band 1204 0.8998
Information: wavefunction orthogonal band 1206 0.8921
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163171314300E+04 0.10419E+00 -0.15099E+00 2421 0.899E-01 0.625E-01
RMM: 2 -0.163184546631E+04 -0.13232E+00 -0.37153E-01 2881 0.331E-01 0.176E+00
RMM: 3 -0.163184043075E+04 0.50356E-02 -0.61344E-02 2649 0.139E-01 0.193E+00
RMM: 4 -0.163207995105E+04 -0.23952E+00 -0.44142E-02 2524 0.111E-01 0.263E+00
RMM: 5 -0.163184714822E+04 0.23280E+00 -0.24882E-02 2512 0.862E-02 0.123E+00
RMM: 6 -0.163175468401E+04 0.92464E-01 -0.10650E-02 2487 0.599E-02 0.369E-01
RMM: 7 -0.163175326242E+04 0.14216E-02 -0.41820E-03 2521 0.378E-02 0.345E-01
RMM: 8 -0.163175398088E+04 -0.71846E-03 -0.24057E-03 2481 0.291E-02 0.279E-01
RMM: 9 -0.163175662623E+04 -0.26454E-02 -0.24952E-03 2604 0.252E-02 0.397E-01
RMM: 10 -0.163175200000E+04 0.46262E-02 -0.15077E-03 2554 0.221E-02 0.164E-01
RMM: 11 -0.163175156964E+04 0.43036E-03 -0.59117E-04 2471 0.155E-02 0.867E-02
RMM: 12 -0.163175139599E+04 0.17365E-03 -0.17543E-04 2321 0.876E-03 0.460E-02
RMM: 13 -0.163175136065E+04 0.35335E-04 -0.60852E-05 2035 0.480E-03 0.239E-02
RMM: 14 -0.163175135593E+04 0.47204E-05 -0.23882E-05 1577 0.288E-03
3923 T= 1540. E= -.14736481E+04 F= -.16317514E+04 E0= -.16317496E+04 EK= 0.57147E+02 SP= 0.10E+03 SK= 0.55E-01
Information: wavefunction orthogonal band 1210 0.8921
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163191831045E+04 -0.16695E+00 -0.14910E+00 2421 0.898E-01 0.663E-01
RMM: 2 -0.163208858113E+04 -0.17027E+00 -0.36336E-01 2872 0.328E-01 0.219E+00
RMM: 3 -0.163202687894E+04 0.61702E-01 -0.61608E-02 2631 0.140E-01 0.176E+00
RMM: 4 -0.163206003927E+04 -0.33160E-01 -0.38302E-02 2550 0.104E-01 0.127E+00
RMM: 5 -0.163196264246E+04 0.97397E-01 -0.15263E-02 2462 0.722E-02 0.529E-01
RMM: 6 -0.163199934424E+04 -0.36702E-01 -0.75891E-03 2599 0.413E-02 0.923E-01
RMM: 7 -0.163195988208E+04 0.39462E-01 -0.59973E-03 2553 0.407E-02 0.372E-01
RMM: 8 -0.163196800227E+04 -0.81202E-02 -0.46951E-03 2613 0.342E-02 0.570E-01
RMM: 9 -0.163195620606E+04 0.11796E-01 -0.27292E-03 2545 0.287E-02 0.261E-01
RMM: 10 -0.163195541971E+04 0.78635E-03 -0.14486E-03 2509 0.232E-02 0.165E-01
RMM: 11 -0.163195486371E+04 0.55600E-03 -0.49928E-04 2430 0.148E-02 0.884E-02
RMM: 12 -0.163195478002E+04 0.83685E-04 -0.17175E-04 2318 0.858E-03 0.572E-02
RMM: 13 -0.163195471596E+04 0.64065E-04 -0.54272E-05 1968 0.473E-03 0.241E-02
RMM: 14 -0.163195470799E+04 0.79625E-05 -0.23471E-05 1564 0.278E-03
3924 T= 1534. E= -.14736650E+04 F= -.16319547E+04 E0= -.16319470E+04 EK= 0.56916E+02 SP= 0.10E+03 SK= 0.65E-01
Information: wavefunction orthogonal band 1208 0.8897
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163222613022E+04 -0.27141E+00 -0.14773E+00 2420 0.890E-01 0.654E-01
RMM: 2 -0.163226302531E+04 -0.36895E-01 -0.35375E-01 2877 0.325E-01 0.484E-01
RMM: 3 -0.163321734831E+04 -0.95432E+00 -0.93491E-02 2554 0.164E-01 0.563E+00
RMM: 4 -0.163234909292E+04 0.86826E+00 -0.49410E-02 2462 0.132E-01 0.171E+00
RMM: 5 -0.163227495788E+04 0.74135E-01 -0.20880E-02 2481 0.931E-02 0.748E-01
RMM: 6 -0.163234695914E+04 -0.72001E-01 -0.12202E-02 2589 0.528E-02 0.123E+00
RMM: 7 -0.163226745880E+04 0.79500E-01 -0.69542E-03 2516 0.435E-02 0.410E-01
RMM: 8 -0.163226980882E+04 -0.23500E-02 -0.36845E-03 2527 0.335E-02 0.384E-01
RMM: 9 -0.163226511278E+04 0.46960E-02 -0.23315E-03 2540 0.247E-02 0.268E-01
RMM: 10 -0.163226258988E+04 0.25229E-02 -0.12934E-03 2499 0.218E-02 0.180E-01
RMM: 11 -0.163226229316E+04 0.29671E-03 -0.77877E-04 2489 0.178E-02 0.124E-01
RMM: 12 -0.163226205607E+04 0.23709E-03 -0.31365E-04 2419 0.119E-02 0.636E-02
RMM: 13 -0.163226198498E+04 0.71095E-04 -0.86266E-05 2244 0.625E-03 0.320E-02
RMM: 14 -0.163226196675E+04 0.18226E-04 -0.31942E-05 1644 0.334E-03 0.225E-02
RMM: 15 -0.163226195984E+04 0.69165E-05 -0.11136E-05 1380 0.208E-03
3925 T= 1530. E= -.14736749E+04 F= -.16322620E+04 E0= -.16322514E+04 EK= 0.56765E+02 SP= 0.10E+03 SK= 0.75E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163247164750E+04 -0.20968E+00 -0.15041E+00 2420 0.882E-01 0.648E-01
RMM: 2 -0.163251518620E+04 -0.43539E-01 -0.38153E-01 2893 0.332E-01 0.597E-01
RMM: 3 -0.163326272447E+04 -0.74754E+00 -0.87573E-02 2563 0.161E-01 0.498E+00
RMM: 4 -0.163274580854E+04 0.51692E+00 -0.44793E-02 2468 0.126E-01 0.266E+00
RMM: 5 -0.163254610837E+04 0.19970E+00 -0.20543E-02 2499 0.883E-02 0.858E-01
RMM: 6 -0.163252432635E+04 0.21782E-01 -0.11317E-02 2533 0.587E-02 0.572E-01
RMM: 7 -0.163251526845E+04 0.90579E-02 -0.53319E-03 2482 0.412E-02 0.432E-01
RMM: 8 -0.163251280856E+04 0.24599E-02 -0.21061E-03 2436 0.296E-02 0.253E-01
RMM: 9 -0.163251332710E+04 -0.51854E-03 -0.14143E-03 2496 0.223E-02 0.223E-01
RMM: 10 -0.163251608408E+04 -0.27570E-02 -0.17396E-03 2647 0.198E-02 0.272E-01
RMM: 11 -0.163251169302E+04 0.43911E-02 -0.11509E-03 2591 0.183E-02 0.134E-01
RMM: 12 -0.163251128554E+04 0.40748E-03 -0.38411E-04 2459 0.118E-02 0.706E-02
RMM: 13 -0.163251114339E+04 0.14215E-03 -0.93353E-05 2255 0.646E-03 0.253E-02
RMM: 14 -0.163251113643E+04 0.69641E-05 -0.33291E-05 1643 0.312E-03
3926 T= 1524. E= -.14736754E+04 F= -.16325111E+04 E0= -.16324985E+04 EK= 0.56539E+02 SP= 0.10E+03 SK= 0.83E-01
Information: wavefunction orthogonal band 1210 0.8667
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163259007340E+04 -0.78930E-01 -0.15315E+00 2420 0.891E-01 0.630E-01
RMM: 2 -0.163269123251E+04 -0.10116E+00 -0.38829E-01 2899 0.337E-01 0.165E+00
RMM: 3 -0.163276536032E+04 -0.74128E-01 -0.61531E-02 2592 0.141E-01 0.223E+00
RMM: 4 -0.163320585310E+04 -0.44049E+00 -0.56009E-02 2569 0.116E-01 0.333E+00
RMM: 5 -0.163268929990E+04 0.51655E+00 -0.31581E-02 2517 0.978E-02 0.121E+00
RMM: 6 -0.163263560132E+04 0.53699E-01 -0.12278E-02 2499 0.645E-02 0.417E-01
RMM: 7 -0.163263286840E+04 0.27329E-02 -0.59230E-03 2549 0.422E-02 0.338E-01
RMM: 8 -0.163263326051E+04 -0.39211E-03 -0.24684E-03 2471 0.293E-02 0.298E-01
RMM: 9 -0.163263339007E+04 -0.12956E-03 -0.18498E-03 2522 0.228E-02 0.300E-01
RMM: 10 -0.163263067819E+04 0.27119E-02 -0.12162E-03 2520 0.203E-02 0.162E-01
RMM: 11 -0.163263031747E+04 0.36072E-03 -0.58610E-04 2477 0.154E-02 0.124E-01
RMM: 12 -0.163263001444E+04 0.30302E-03 -0.23203E-04 2336 0.102E-02 0.506E-02
RMM: 13 -0.163262997681E+04 0.37633E-04 -0.62862E-05 2036 0.510E-03 0.309E-02
RMM: 14 -0.163262996378E+04 0.13031E-04 -0.24555E-05 1579 0.292E-03 0.169E-02
RMM: 15 -0.163262996300E+04 0.78345E-06 -0.10023E-05 1380 0.188E-03
3927 T= 1514. E= -.14736562E+04 F= -.16326300E+04 E0= -.16326150E+04 EK= 0.56183E+02 SP= 0.10E+03 SK= 0.89E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163269891499E+04 -0.68951E-01 -0.16049E+00 2420 0.909E-01 0.606E-01
RMM: 2 -0.163277610554E+04 -0.77191E-01 -0.41030E-01 2894 0.344E-01 0.127E+00
RMM: 3 -0.163292118024E+04 -0.14507E+00 -0.63031E-02 2613 0.142E-01 0.263E+00
RMM: 4 -0.163293162241E+04 -0.10442E-01 -0.28921E-02 2488 0.101E-01 0.218E+00
RMM: 5 -0.163275592668E+04 0.17570E+00 -0.13086E-02 2471 0.695E-02 0.623E-01
RMM: 6 -0.163274827198E+04 0.76547E-02 -0.59424E-03 2495 0.473E-02 0.483E-01
RMM: 7 -0.163274724574E+04 0.10262E-02 -0.38639E-03 2511 0.336E-02 0.425E-01
RMM: 8 -0.163274389843E+04 0.33473E-02 -0.20731E-03 2494 0.272E-02 0.255E-01
RMM: 9 -0.163274773532E+04 -0.38369E-02 -0.22315E-03 2609 0.239E-02 0.316E-01
RMM: 10 -0.163274313109E+04 0.46042E-02 -0.18637E-03 2639 0.212E-02 0.176E-01
RMM: 11 -0.163274177227E+04 0.13588E-02 -0.68066E-04 2485 0.155E-02 0.959E-02
RMM: 12 -0.163274155354E+04 0.21872E-03 -0.20027E-04 2319 0.926E-03 0.558E-02
RMM: 13 -0.163274150260E+04 0.50943E-04 -0.56262E-05 1967 0.494E-03 0.285E-02
RMM: 14 -0.163274149460E+04 0.79940E-05 -0.19865E-05 1508 0.270E-03
3928 T= 1504. E= -.14736478E+04 F= -.16327415E+04 E0= -.16327247E+04 EK= 0.55798E+02 SP= 0.10E+03 SK= 0.92E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163291914326E+04 -0.17764E+00 -0.15942E+00 2420 0.895E-01 0.611E-01
RMM: 2 -0.163299764625E+04 -0.78503E-01 -0.43172E-01 2900 0.345E-01 0.126E+00
RMM: 3 -0.163316026498E+04 -0.16262E+00 -0.64694E-02 2599 0.144E-01 0.274E+00
RMM: 4 -0.163314332470E+04 0.16940E-01 -0.34142E-02 2580 0.994E-02 0.165E+00
RMM: 5 -0.163300351883E+04 0.13981E+00 -0.13459E-02 2470 0.671E-02 0.111E+00
RMM: 6 -0.163297168284E+04 0.31836E-01 -0.89631E-03 2515 0.517E-02 0.430E-01
RMM: 7 -0.163296766241E+04 0.40204E-02 -0.44726E-03 2515 0.382E-02 0.349E-01
RMM: 8 -0.163297136223E+04 -0.36998E-02 -0.31064E-03 2532 0.303E-02 0.444E-01
RMM: 9 -0.163296683313E+04 0.45291E-02 -0.22990E-03 2568 0.247E-02 0.250E-01
RMM: 10 -0.163296522087E+04 0.16123E-02 -0.15667E-03 2559 0.219E-02 0.189E-01
RMM: 11 -0.163296445398E+04 0.76689E-03 -0.69518E-04 2466 0.169E-02 0.103E-01
RMM: 12 -0.163296424702E+04 0.20695E-03 -0.20805E-04 2335 0.101E-02 0.520E-02
RMM: 13 -0.163296421348E+04 0.33546E-04 -0.56685E-05 1950 0.475E-03 0.339E-02
RMM: 14 -0.163296420051E+04 0.12964E-04 -0.20356E-05 1503 0.284E-03 0.169E-02
RMM: 15 -0.163296419872E+04 0.17930E-05 -0.87770E-06 1378 0.182E-03
3929 T= 1496. E= -.14736505E+04 F= -.16329642E+04 E0= -.16329467E+04 EK= 0.55513E+02 SP= 0.10E+03 SK= 0.92E-01
Information: wavefunction orthogonal band 1199 0.8995
Information: wavefunction orthogonal band 1204 0.8957
Information: wavefunction orthogonal band 1208 0.8968
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163323270329E+04 -0.26850E+00 -0.14713E+00 2421 0.859E-01 0.574E-01
RMM: 2 -0.163327399766E+04 -0.41294E-01 -0.39844E-01 2928 0.329E-01 0.442E-01
RMM: 3 -0.163379926147E+04 -0.52526E+00 -0.77279E-02 2559 0.153E-01 0.401E+00
RMM: 4 -0.163342455064E+04 0.37471E+00 -0.38583E-02 2483 0.112E-01 0.156E+00
RMM: 5 -0.163340047602E+04 0.24075E-01 -0.19725E-02 2560 0.790E-02 0.209E+00
RMM: 6 -0.163327888278E+04 0.12159E+00 -0.11226E-02 2496 0.595E-02 0.411E-01
RMM: 7 -0.163327822741E+04 0.65538E-03 -0.61046E-03 2526 0.444E-02 0.385E-01
RMM: 8 -0.163328104413E+04 -0.28167E-02 -0.31768E-03 2512 0.309E-02 0.445E-01
RMM: 9 -0.163327537885E+04 0.56653E-02 -0.16913E-03 2497 0.230E-02 0.221E-01
RMM: 10 -0.163327474431E+04 0.63454E-03 -0.12133E-03 2511 0.210E-02 0.182E-01
RMM: 11 -0.163327441362E+04 0.33070E-03 -0.64990E-04 2473 0.167E-02 0.119E-01
RMM: 12 -0.163327419143E+04 0.22218E-03 -0.22683E-04 2352 0.101E-02 0.551E-02
RMM: 13 -0.163327413825E+04 0.53183E-04 -0.70148E-05 2109 0.529E-03 0.290E-02
RMM: 14 -0.163327413194E+04 0.63049E-05 -0.24105E-05 1577 0.287E-03
3930 T= 1491. E= -.14736584E+04 F= -.16332741E+04 E0= -.16332559E+04 EK= 0.55316E+02 SP= 0.10E+03 SK= 0.90E-01
Information: wavefunction orthogonal band 1206 0.8762
Information: wavefunction orthogonal band 1208 0.8989
Information: wavefunction orthogonal band 1209 0.8982
Information: wavefunction orthogonal band 1210 0.8837
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163346391092E+04 -0.18977E+00 -0.13111E+00 2420 0.826E-01 0.592E-01
RMM: 2 -0.163350333635E+04 -0.39425E-01 -0.33091E-01 2897 0.308E-01 0.666E-01
RMM: 3 -0.163400107687E+04 -0.49774E+00 -0.68545E-02 2554 0.145E-01 0.437E+00
RMM: 4 -0.163362754786E+04 0.37353E+00 -0.42250E-02 2506 0.115E-01 0.198E+00
RMM: 5 -0.163363825821E+04 -0.10710E-01 -0.22222E-02 2492 0.885E-02 0.166E+00
RMM: 6 -0.163350660892E+04 0.13165E+00 -0.86940E-03 2486 0.541E-02 0.494E-01
RMM: 7 -0.163350208517E+04 0.45238E-02 -0.61496E-03 2524 0.439E-02 0.356E-01
RMM: 8 -0.163351511695E+04 -0.13032E-01 -0.44083E-03 2568 0.327E-02 0.512E-01
RMM: 9 -0.163349865685E+04 0.16460E-01 -0.23127E-03 2511 0.264E-02 0.163E-01
RMM: 10 -0.163349843492E+04 0.22193E-03 -0.99154E-04 2450 0.202E-02 0.127E-01
RMM: 11 -0.163349846623E+04 -0.31308E-04 -0.51076E-04 2450 0.147E-02 0.104E-01
RMM: 12 -0.163349823038E+04 0.23585E-03 -0.19801E-04 2365 0.889E-03 0.565E-02
RMM: 13 -0.163349814242E+04 0.87957E-04 -0.69201E-05 2087 0.491E-03 0.299E-02
RMM: 14 -0.163349812556E+04 0.16867E-04 -0.22025E-05 1537 0.274E-03 0.138E-02
RMM: 15 -0.163349812593E+04 -0.37059E-06 -0.77523E-06 1376 0.169E-03
3931 T= 1484. E= -.14736729E+04 F= -.16334981E+04 E0= -.16334778E+04 EK= 0.55035E+02 SP= 0.10E+03 SK= 0.86E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163336030337E+04 0.13782E+00 -0.12861E+00 2420 0.821E-01 0.579E-01
RMM: 2 -0.163340324997E+04 -0.42947E-01 -0.31245E-01 2874 0.305E-01 0.700E-01
RMM: 3 -0.163375675476E+04 -0.35350E+00 -0.59073E-02 2577 0.135E-01 0.363E+00
RMM: 4 -0.163358125876E+04 0.17550E+00 -0.32438E-02 2470 0.106E-01 0.208E+00
RMM: 5 -0.163343372677E+04 0.14753E+00 -0.13098E-02 2475 0.711E-02 0.840E-01
RMM: 6 -0.163339927385E+04 0.34453E-01 -0.78128E-03 2543 0.475E-02 0.431E-01
RMM: 7 -0.163339444894E+04 0.48249E-02 -0.34633E-03 2457 0.363E-02 0.334E-01
RMM: 8 -0.163339518820E+04 -0.73925E-03 -0.18483E-03 2459 0.264E-02 0.278E-01
RMM: 9 -0.163339769238E+04 -0.25042E-02 -0.21170E-03 2609 0.232E-02 0.332E-01
RMM: 10 -0.163339399530E+04 0.36971E-02 -0.16534E-03 2606 0.207E-02 0.170E-01
RMM: 11 -0.163339284360E+04 0.11517E-02 -0.59790E-04 2474 0.153E-02 0.673E-02
RMM: 12 -0.163339276340E+04 0.80206E-04 -0.15951E-04 2321 0.831E-03 0.485E-02
RMM: 13 -0.163339271946E+04 0.43940E-04 -0.52062E-05 1899 0.441E-03 0.248E-02
RMM: 14 -0.163339271155E+04 0.79039E-05 -0.18434E-05 1472 0.261E-03
3932 T= 1468. E= -.14736762E+04 F= -.16333927E+04 E0= -.16333692E+04 EK= 0.54456E+02 SP= 0.11E+03 SK= 0.78E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163284517146E+04 0.54755E+00 -0.13053E+00 2420 0.832E-01 0.605E-01
RMM: 2 -0.163288290903E+04 -0.37738E-01 -0.29776E-01 2867 0.308E-01 0.716E-01
RMM: 3 -0.163336848873E+04 -0.48558E+00 -0.65702E-02 2575 0.141E-01 0.437E+00
RMM: 4 -0.163292840166E+04 0.44009E+00 -0.30455E-02 2475 0.104E-01 0.850E-01
RMM: 5 -0.163295961372E+04 -0.31212E-01 -0.13677E-02 2542 0.674E-02 0.137E+00
RMM: 6 -0.163288651260E+04 0.73101E-01 -0.89903E-03 2496 0.506E-02 0.606E-01
RMM: 7 -0.163288001081E+04 0.65018E-02 -0.49305E-03 2499 0.411E-02 0.375E-01
RMM: 8 -0.163288020625E+04 -0.19544E-03 -0.19978E-03 2442 0.275E-02 0.322E-01
RMM: 9 -0.163287966116E+04 0.54509E-03 -0.16974E-03 2542 0.218E-02 0.327E-01
RMM: 10 -0.163287670376E+04 0.29574E-02 -0.13519E-03 2554 0.212E-02 0.166E-01
RMM: 11 -0.163287632844E+04 0.37532E-03 -0.65692E-04 2481 0.165E-02 0.119E-01
RMM: 12 -0.163287610465E+04 0.22378E-03 -0.23480E-04 2362 0.103E-02 0.430E-02
RMM: 13 -0.163287607093E+04 0.33720E-04 -0.59916E-05 2032 0.501E-03 0.241E-02
RMM: 14 -0.163287606257E+04 0.83651E-05 -0.24087E-05 1570 0.266E-03
3933 T= 1443. E= -.14736617E+04 F= -.16328761E+04 E0= -.16328512E+04 EK= 0.53518E+02 SP= 0.11E+03 SK= 0.65E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163214916601E+04 0.72690E+00 -0.13758E+00 2420 0.844E-01 0.619E-01
RMM: 2 -0.163219777969E+04 -0.48614E-01 -0.32369E-01 2871 0.318E-01 0.838E-01
RMM: 3 -0.163255213448E+04 -0.35435E+00 -0.63559E-02 2562 0.141E-01 0.367E+00
RMM: 4 -0.163235878636E+04 0.19335E+00 -0.42954E-02 2477 0.117E-01 0.237E+00
RMM: 5 -0.163230949233E+04 0.49294E-01 -0.21854E-02 2495 0.857E-02 0.144E+00
RMM: 6 -0.163218899795E+04 0.12049E+00 -0.95428E-03 2502 0.560E-02 0.484E-01
RMM: 7 -0.163218709867E+04 0.18993E-02 -0.50480E-03 2492 0.421E-02 0.352E-01
RMM: 8 -0.163219766047E+04 -0.10562E-01 -0.43925E-03 2567 0.328E-02 0.492E-01
RMM: 9 -0.163218390654E+04 0.13754E-01 -0.25114E-03 2535 0.273E-02 0.215E-01
RMM: 10 -0.163218319978E+04 0.70676E-03 -0.12345E-03 2486 0.219E-02 0.140E-01
RMM: 11 -0.163218294799E+04 0.25179E-03 -0.52160E-04 2435 0.152E-02 0.878E-02
RMM: 12 -0.163218281956E+04 0.12843E-03 -0.17897E-04 2326 0.903E-03 0.593E-02
RMM: 13 -0.163218275500E+04 0.64558E-04 -0.60993E-05 2025 0.492E-03 0.224E-02
RMM: 14 -0.163218275637E+04 -0.13633E-05 -0.21324E-05 1508 0.272E-03
3934 T= 1415. E= -.14736321E+04 F= -.16321828E+04 E0= -.16321601E+04 EK= 0.52476E+02 SP= 0.11E+03 SK= 0.47E-01
Information: wavefunction orthogonal band 1209 0.8911
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163176747852E+04 0.41528E+00 -0.14205E+00 2422 0.852E-01 0.590E-01
RMM: 2 -0.163181469031E+04 -0.47212E-01 -0.34675E-01 2876 0.321E-01 0.821E-01
RMM: 3 -0.163214832698E+04 -0.33364E+00 -0.64669E-02 2580 0.142E-01 0.362E+00
RMM: 4 -0.163204537667E+04 0.10295E+00 -0.40473E-02 2540 0.107E-01 0.204E+00
RMM: 5 -0.163188968294E+04 0.15569E+00 -0.17617E-02 2476 0.779E-02 0.145E+00
RMM: 6 -0.163181072693E+04 0.78956E-01 -0.11664E-02 2520 0.594E-02 0.467E-01
RMM: 7 -0.163180823302E+04 0.24939E-02 -0.60962E-03 2522 0.429E-02 0.374E-01
RMM: 8 -0.163181436811E+04 -0.61351E-02 -0.41121E-03 2546 0.334E-02 0.534E-01
RMM: 9 -0.163180513909E+04 0.92290E-02 -0.26243E-03 2533 0.284E-02 0.261E-01
RMM: 10 -0.163180409873E+04 0.10404E-02 -0.13444E-03 2481 0.232E-02 0.150E-01
RMM: 11 -0.163180388560E+04 0.21312E-03 -0.58912E-04 2426 0.163E-02 0.107E-01
RMM: 12 -0.163180365251E+04 0.23309E-03 -0.20173E-04 2345 0.966E-03 0.512E-02
RMM: 13 -0.163180361006E+04 0.42448E-04 -0.61278E-05 2051 0.499E-03 0.227E-02
RMM: 14 -0.163180360164E+04 0.84208E-05 -0.21088E-05 1510 0.266E-03
3935 T= 1397. E= -.14735928E+04 F= -.16318036E+04 E0= -.16317865E+04 EK= 0.51837E+02 SP= 0.11E+03 SK= 0.27E-01
Information: wavefunction orthogonal band 1208 0.8803
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163218491292E+04 -0.38130E+00 -0.13441E+00 2421 0.839E-01 0.580E-01
RMM: 2 -0.163221865076E+04 -0.33738E-01 -0.32858E-01 2902 0.309E-01 0.441E-01
RMM: 3 -0.163236561232E+04 -0.14696E+00 -0.66903E-02 2540 0.146E-01 0.201E+00
RMM: 4 -0.163244822358E+04 -0.82611E-01 -0.30612E-02 2472 0.990E-02 0.259E+00
RMM: 5 -0.163224528706E+04 0.20294E+00 -0.13156E-02 2483 0.688E-02 0.103E+00
RMM: 6 -0.163224332469E+04 0.19624E-02 -0.69720E-03 2599 0.450E-02 0.845E-01
RMM: 7 -0.163222107872E+04 0.22246E-01 -0.41854E-03 2502 0.378E-02 0.328E-01
RMM: 8 -0.163222919913E+04 -0.81204E-02 -0.32716E-03 2555 0.304E-02 0.421E-01
RMM: 9 -0.163222069192E+04 0.85072E-02 -0.22843E-03 2563 0.248E-02 0.259E-01
RMM: 10 -0.163221942707E+04 0.12649E-02 -0.13057E-03 2508 0.225E-02 0.186E-01
RMM: 11 -0.163221896324E+04 0.46383E-03 -0.65185E-04 2461 0.168E-02 0.110E-01
RMM: 12 -0.163221877275E+04 0.19049E-03 -0.22367E-04 2358 0.103E-02 0.593E-02
RMM: 13 -0.163221871305E+04 0.59699E-04 -0.56175E-05 2004 0.496E-03 0.245E-02
RMM: 14 -0.163221871070E+04 0.23535E-05 -0.20283E-05 1486 0.263E-03
3936 T= 1403. E= -.14735956E+04 F= -.16322187E+04 E0= -.16322071E+04 EK= 0.52040E+02 SP= 0.11E+03 SK= 0.12E-01
Information: wavefunction orthogonal band 1207 0.8865
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163338196726E+04 -0.11633E+01 -0.12260E+00 2421 0.808E-01 0.612E-01
RMM: 2 -0.163343324424E+04 -0.51277E-01 -0.30169E-01 2888 0.295E-01 0.855E-01
RMM: 3 -0.163377453183E+04 -0.34129E+00 -0.59710E-02 2544 0.136E-01 0.357E+00
RMM: 4 -0.163372770308E+04 0.46829E-01 -0.45769E-02 2491 0.119E-01 0.323E+00
RMM: 5 -0.163348984099E+04 0.23786E+00 -0.21892E-02 2492 0.880E-02 0.108E+00
RMM: 6 -0.163342271782E+04 0.67123E-01 -0.10386E-02 2503 0.589E-02 0.512E-01
RMM: 7 -0.163341648868E+04 0.62291E-02 -0.52049E-03 2490 0.422E-02 0.332E-01
RMM: 8 -0.163342298194E+04 -0.64933E-02 -0.37843E-03 2541 0.321E-02 0.474E-01
RMM: 9 -0.163341445382E+04 0.85281E-02 -0.18925E-03 2499 0.244E-02 0.223E-01
RMM: 10 -0.163341365734E+04 0.79648E-03 -0.10959E-03 2503 0.200E-02 0.198E-01
RMM: 11 -0.163341314847E+04 0.50887E-03 -0.63138E-04 2482 0.161E-02 0.113E-01
RMM: 12 -0.163341295841E+04 0.19006E-03 -0.24214E-04 2362 0.105E-02 0.634E-02
RMM: 13 -0.163341288890E+04 0.69511E-04 -0.88319E-05 2268 0.567E-03 0.352E-02
RMM: 14 -0.163341286588E+04 0.23017E-04 -0.27510E-05 1609 0.312E-03 0.190E-02
RMM: 15 -0.163341285847E+04 0.74079E-05 -0.11678E-05 1379 0.202E-03
3937 T= 1430. E= -.14736360E+04 F= -.16334129E+04 E0= -.16334047E+04 EK= 0.53066E+02 SP= 0.11E+03 SK= 0.39E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163478653465E+04 -0.13737E+01 -0.12548E+00 2421 0.811E-01 0.633E-01
RMM: 2 -0.163482282477E+04 -0.36290E-01 -0.32303E-01 2906 0.299E-01 0.473E-01
RMM: 3 -0.163562779760E+04 -0.80497E+00 -0.84368E-02 2545 0.156E-01 0.453E+00
RMM: 4 -0.163498665998E+04 0.64114E+00 -0.37713E-02 2453 0.117E-01 0.220E+00
RMM: 5 -0.163484096665E+04 0.14569E+00 -0.14740E-02 2537 0.732E-02 0.935E-01
RMM: 6 -0.163482906682E+04 0.11900E-01 -0.86195E-03 2495 0.534E-02 0.441E-01
RMM: 7 -0.163482727522E+04 0.17916E-02 -0.49219E-03 2512 0.376E-02 0.428E-01
RMM: 8 -0.163482126875E+04 0.60065E-02 -0.17129E-03 2429 0.262E-02 0.251E-01
RMM: 9 -0.163482429274E+04 -0.30240E-02 -0.17081E-03 2571 0.207E-02 0.332E-01
RMM: 10 -0.163482050946E+04 0.37833E-02 -0.14346E-03 2598 0.200E-02 0.189E-01
RMM: 11 -0.163481977215E+04 0.73731E-03 -0.59387E-04 2477 0.158E-02 0.941E-02
RMM: 12 -0.163481967574E+04 0.96405E-04 -0.20058E-04 2336 0.957E-03 0.560E-02
RMM: 13 -0.163481962967E+04 0.46074E-04 -0.56359E-05 2001 0.505E-03 0.213E-02
RMM: 14 -0.163481962751E+04 0.21655E-05 -0.18258E-05 1475 0.252E-03
3938 T= 1465. E= -.14736866E+04 F= -.16348196E+04 E0= -.16348135E+04 EK= 0.54354E+02 SP= 0.11E+03 SK= 0.11E-02
Information: wavefunction orthogonal band 1205 0.8831
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163572243616E+04 -0.90281E+00 -0.13881E+00 2420 0.856E-01 0.673E-01
RMM: 2 -0.163579595563E+04 -0.73519E-01 -0.34113E-01 2894 0.314E-01 0.107E+00
RMM: 3 -0.163604426279E+04 -0.24831E+00 -0.63605E-02 2574 0.140E-01 0.307E+00
RMM: 4 -0.163650251189E+04 -0.45825E+00 -0.60578E-02 2530 0.126E-01 0.413E+00
RMM: 5 -0.163581745518E+04 0.68506E+00 -0.33926E-02 2514 0.105E-01 0.144E+00
RMM: 6 -0.163575939111E+04 0.58064E-01 -0.13430E-02 2484 0.708E-02 0.337E-01
RMM: 7 -0.163576265445E+04 -0.32633E-02 -0.56777E-03 2547 0.421E-02 0.352E-01
RMM: 8 -0.163576583500E+04 -0.31805E-02 -0.36078E-03 2529 0.309E-02 0.409E-01
RMM: 9 -0.163575820268E+04 0.76323E-02 -0.16807E-03 2482 0.242E-02 0.219E-01
RMM: 10 -0.163575783227E+04 0.37042E-03 -0.10677E-03 2505 0.202E-02 0.146E-01
RMM: 11 -0.163575779834E+04 0.33926E-04 -0.53317E-04 2469 0.144E-02 0.931E-02
RMM: 12 -0.163575739768E+04 0.40066E-03 -0.20669E-04 2373 0.883E-03 0.561E-02
RMM: 13 -0.163575732918E+04 0.68500E-04 -0.62195E-05 2038 0.507E-03 0.292E-02
RMM: 14 -0.163575732213E+04 0.70539E-05 -0.26721E-05 1591 0.304E-03
3939 T= 1489. E= -.14737017E+04 F= -.16357573E+04 E0= -.16357537E+04 EK= 0.55237E+02 SP= 0.11E+03 SK= 0.44E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163594000522E+04 -0.18268E+00 -0.15107E+00 2420 0.884E-01 0.639E-01
RMM: 2 -0.163602036571E+04 -0.80360E-01 -0.38152E-01 2880 0.329E-01 0.123E+00
RMM: 3 -0.163620081781E+04 -0.18045E+00 -0.63432E-02 2585 0.142E-01 0.277E+00
RMM: 4 -0.163648421659E+04 -0.28340E+00 -0.51457E-02 2528 0.121E-01 0.329E+00
RMM: 5 -0.163599785641E+04 0.48636E+00 -0.21768E-02 2474 0.885E-02 0.930E-01
RMM: 6 -0.163598664537E+04 0.11211E-01 -0.10623E-02 2492 0.618E-02 0.474E-01
RMM: 7 -0.163598526975E+04 0.13756E-02 -0.53857E-03 2516 0.392E-02 0.410E-01
RMM: 8 -0.163598012579E+04 0.51440E-02 -0.19492E-03 2434 0.271E-02 0.252E-01
RMM: 9 -0.163598499606E+04 -0.48703E-02 -0.19451E-03 2571 0.235E-02 0.321E-01
RMM: 10 -0.163598125374E+04 0.37423E-02 -0.16269E-03 2602 0.198E-02 0.253E-01
RMM: 11 -0.163597932817E+04 0.19256E-02 -0.90689E-04 2526 0.183E-02 0.123E-01
RMM: 12 -0.163597908161E+04 0.24656E-03 -0.31244E-04 2398 0.116E-02 0.701E-02
RMM: 13 -0.163597898446E+04 0.97154E-04 -0.87983E-05 2238 0.638E-03 0.304E-02
RMM: 14 -0.163597898359E+04 0.86462E-06 -0.30968E-05 1644 0.318E-03
3940 T= 1494. E= -.14736904E+04 F= -.16359790E+04 E0= -.16359786E+04 EK= 0.55441E+02 SP= 0.11E+03 SK= 0.27E-03
Information: wavefunction orthogonal band 1210 0.8797
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163562976819E+04 0.34922E+00 -0.14938E+00 2421 0.870E-01 0.585E-01
RMM: 2 -0.163593103957E+04 -0.30127E+00 -0.40845E-01 2866 0.333E-01 0.310E+00
RMM: 3 -0.163570068267E+04 0.23036E+00 -0.64291E-02 2557 0.146E-01 0.119E+00
RMM: 4 -0.163604184216E+04 -0.34116E+00 -0.48276E-02 2501 0.119E-01 0.306E+00
RMM: 5 -0.163571960557E+04 0.32224E+00 -0.21408E-02 2481 0.846E-02 0.819E-01
RMM: 6 -0.163567272219E+04 0.46883E-01 -0.84050E-03 2494 0.543E-02 0.355E-01
RMM: 7 -0.163567362354E+04 -0.90135E-03 -0.48716E-03 2514 0.392E-02 0.350E-01
RMM: 8 -0.163567352201E+04 0.10153E-03 -0.23409E-03 2467 0.292E-02 0.278E-01
RMM: 9 -0.163567600029E+04 -0.24783E-02 -0.20537E-03 2568 0.231E-02 0.361E-01
RMM: 10 -0.163567076094E+04 0.52393E-02 -0.13495E-03 2563 0.207E-02 0.141E-01
RMM: 11 -0.163567027503E+04 0.48591E-03 -0.42777E-04 2419 0.139E-02 0.706E-02
RMM: 12 -0.163567023886E+04 0.36172E-04 -0.14963E-04 2310 0.800E-03 0.466E-02
RMM: 13 -0.163567018796E+04 0.50892E-04 -0.47971E-05 1846 0.405E-03 0.238E-02
RMM: 14 -0.163567018782E+04 0.14486E-06 -0.19785E-05 1490 0.256E-03
3941 T= 1486. E= -.14736666E+04 F= -.16356702E+04 E0= -.16356726E+04 EK= 0.55131E+02 SP= 0.11E+03 SK= 0.12E-03
Information: wavefunction orthogonal band 1205 0.8707
Information: wavefunction orthogonal band 1207 0.8977
Information: wavefunction orthogonal band 1209 0.8790
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163516253014E+04 0.50766E+00 -0.13561E+00 2422 0.843E-01 0.597E-01
RMM: 2 -0.163549387063E+04 -0.33134E+00 -0.35857E-01 2864 0.318E-01 0.305E+00
RMM: 3 -0.163523011990E+04 0.26375E+00 -0.60300E-02 2547 0.142E-01 0.125E+00
RMM: 4 -0.163571886080E+04 -0.48874E+00 -0.56989E-02 2590 0.115E-01 0.314E+00
RMM: 5 -0.163529730399E+04 0.42156E+00 -0.37950E-02 2542 0.101E-01 0.155E+00
RMM: 6 -0.163520108636E+04 0.96218E-01 -0.14681E-02 2487 0.714E-02 0.438E-01
RMM: 7 -0.163520130032E+04 -0.21396E-03 -0.61908E-03 2532 0.438E-02 0.352E-01
RMM: 8 -0.163521050283E+04 -0.92025E-02 -0.46186E-03 2552 0.346E-02 0.523E-01
RMM: 9 -0.163519855475E+04 0.11948E-01 -0.24952E-03 2516 0.278E-02 0.206E-01
RMM: 10 -0.163519782128E+04 0.73347E-03 -0.11108E-03 2473 0.206E-02 0.140E-01
RMM: 11 -0.163519750581E+04 0.31547E-03 -0.49494E-04 2440 0.144E-02 0.101E-01
RMM: 12 -0.163519727839E+04 0.22743E-03 -0.17738E-04 2308 0.880E-03 0.524E-02
RMM: 13 -0.163519723884E+04 0.39548E-04 -0.57225E-05 1951 0.481E-03 0.207E-02
RMM: 14 -0.163519723831E+04 0.52918E-06 -0.22004E-05 1530 0.266E-03
3942 T= 1474. E= -.14736439E+04 F= -.16351972E+04 E0= -.16352023E+04 EK= 0.54669E+02 SP= 0.11E+03 SK= 0.80E-08
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163483757924E+04 0.35966E+00 -0.13526E+00 2420 0.847E-01 0.609E-01
RMM: 2 -0.163497827178E+04 -0.14069E+00 -0.34957E-01 2885 0.311E-01 0.171E+00
RMM: 3 -0.163494128182E+04 0.36990E-01 -0.53800E-02 2576 0.133E-01 0.165E+00
RMM: 4 -0.163558651129E+04 -0.64523E+00 -0.60137E-02 2560 0.119E-01 0.417E+00
RMM: 5 -0.163492174146E+04 0.66477E+00 -0.35751E-02 2530 0.104E-01 0.120E+00
RMM: 6 -0.163487922418E+04 0.42517E-01 -0.12071E-02 2473 0.679E-02 0.397E-01
RMM: 7 -0.163487794689E+04 0.12773E-02 -0.55151E-03 2512 0.419E-02 0.400E-01
RMM: 8 -0.163487838400E+04 -0.43711E-03 -0.30416E-03 2487 0.320E-02 0.350E-01
RMM: 9 -0.163487493149E+04 0.34525E-02 -0.19739E-03 2538 0.225E-02 0.202E-01
RMM: 10 -0.163487318619E+04 0.17453E-02 -0.91910E-04 2469 0.189E-02 0.142E-01
RMM: 11 -0.163487294541E+04 0.24078E-03 -0.43590E-04 2430 0.138E-02 0.996E-02
RMM: 12 -0.163487279566E+04 0.14976E-03 -0.16862E-04 2306 0.858E-03 0.520E-02
RMM: 13 -0.163487274085E+04 0.54808E-04 -0.53969E-05 1928 0.461E-03 0.230E-02
RMM: 14 -0.163487273168E+04 0.91700E-05 -0.22811E-05 1554 0.267E-03
3943 T= 1465. E= -.14736398E+04 F= -.16348727E+04 E0= -.16348803E+04 EK= 0.54361E+02 SP= 0.11E+03 SK= 0.29E-03
Information: wavefunction orthogonal band 1203 0.8953
Information: wavefunction orthogonal band 1206 0.8942
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163477252828E+04 0.10021E+00 -0.12576E+00 2421 0.832E-01 0.593E-01
RMM: 2 -0.163482527861E+04 -0.52750E-01 -0.30491E-01 2880 0.296E-01 0.671E-01
RMM: 3 -0.163512760183E+04 -0.30232E+00 -0.61862E-02 2577 0.134E-01 0.263E+00
RMM: 4 -0.163497148330E+04 0.15612E+00 -0.45909E-02 2471 0.117E-01 0.192E+00
RMM: 5 -0.163511070040E+04 -0.13922E+00 -0.28432E-02 2540 0.890E-02 0.337E+00
RMM: 6 -0.163480835217E+04 0.30235E+00 -0.15951E-02 2505 0.739E-02 0.517E-01
RMM: 7 -0.163481005079E+04 -0.16986E-02 -0.77497E-03 2516 0.508E-02 0.373E-01
RMM: 8 -0.163481038443E+04 -0.33365E-03 -0.40229E-03 2503 0.334E-02 0.449E-01
RMM: 9 -0.163480371643E+04 0.66680E-02 -0.16971E-03 2453 0.257E-02 0.171E-01
RMM: 10 -0.163480357193E+04 0.14450E-03 -0.89439E-04 2436 0.195E-02 0.143E-01
RMM: 11 -0.163480353241E+04 0.39526E-04 -0.54891E-04 2468 0.153E-02 0.128E-01
RMM: 12 -0.163480325397E+04 0.27844E-03 -0.22889E-04 2347 0.101E-02 0.583E-02
RMM: 13 -0.163480320824E+04 0.45735E-04 -0.78773E-05 2183 0.547E-03 0.260E-02
RMM: 14 -0.163480320277E+04 0.54675E-05 -0.29559E-05 1623 0.297E-03
3944 T= 1465. E= -.14736394E+04 F= -.16348032E+04 E0= -.16348102E+04 EK= 0.54334E+02 SP= 0.11E+03 SK= 0.13E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163486964399E+04 -0.66436E-01 -0.12339E+00 2422 0.809E-01 0.610E-01
RMM: 2 -0.163516069957E+04 -0.29106E+00 -0.32217E-01 2870 0.299E-01 0.298E+00
RMM: 3 -0.163493129725E+04 0.22940E+00 -0.55517E-02 2550 0.136E-01 0.116E+00
RMM: 4 -0.163502313539E+04 -0.91838E-01 -0.27654E-02 2552 0.951E-02 0.168E+00
RMM: 5 -0.163493441223E+04 0.88723E-01 -0.11541E-02 2466 0.609E-02 0.825E-01
RMM: 6 -0.163491124312E+04 0.23169E-01 -0.69110E-03 2519 0.457E-02 0.456E-01
RMM: 7 -0.163490490589E+04 0.63372E-02 -0.37770E-03 2487 0.349E-02 0.336E-01
RMM: 8 -0.163490465715E+04 0.24874E-03 -0.21496E-03 2513 0.260E-02 0.243E-01
RMM: 9 -0.163490721279E+04 -0.25556E-02 -0.21804E-03 2615 0.226E-02 0.336E-01
RMM: 10 -0.163490234677E+04 0.48660E-02 -0.13708E-03 2556 0.208E-02 0.157E-01
RMM: 11 -0.163490200517E+04 0.34160E-03 -0.44035E-04 2435 0.138E-02 0.783E-02
RMM: 12 -0.163490193485E+04 0.70328E-04 -0.12954E-04 2287 0.772E-03 0.469E-02
RMM: 13 -0.163490188861E+04 0.46239E-04 -0.46055E-05 1819 0.407E-03 0.196E-02
RMM: 14 -0.163490188517E+04 0.34393E-05 -0.16726E-05 1445 0.245E-03
3945 T= 1469. E= -.14736651E+04 F= -.16349019E+04 E0= -.16349053E+04 EK= 0.54482E+02 SP= 0.11E+03 SK= 0.30E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163483199536E+04 0.69893E-01 -0.13095E+00 2424 0.805E-01 0.590E-01
RMM: 2 -0.163521531854E+04 -0.38332E+00 -0.36856E-01 2876 0.311E-01 0.313E+00
RMM: 3 -0.163490453269E+04 0.31079E+00 -0.62038E-02 2549 0.142E-01 0.132E+00
RMM: 4 -0.163506033767E+04 -0.15580E+00 -0.54795E-02 2587 0.115E-01 0.188E+00
RMM: 5 -0.163517989430E+04 -0.11956E+00 -0.36086E-02 2552 0.946E-02 0.261E+00
RMM: 6 -0.163487452521E+04 0.30537E+00 -0.17648E-02 2513 0.745E-02 0.462E-01
RMM: 7 -0.163487079568E+04 0.37295E-02 -0.72561E-03 2545 0.475E-02 0.278E-01
RMM: 8 -0.163487219118E+04 -0.13955E-02 -0.24801E-03 2478 0.289E-02 0.286E-01
RMM: 9 -0.163487173855E+04 0.45263E-03 -0.17273E-03 2496 0.224E-02 0.283E-01
RMM: 10 -0.163486909353E+04 0.26450E-02 -0.95986E-04 2480 0.193E-02 0.154E-01
RMM: 11 -0.163486892964E+04 0.16389E-03 -0.43599E-04 2443 0.138E-02 0.840E-02
RMM: 12 -0.163486885177E+04 0.77872E-04 -0.16535E-04 2311 0.856E-03 0.469E-02
RMM: 13 -0.163486879394E+04 0.57829E-04 -0.69732E-05 2124 0.493E-03 0.313E-02
RMM: 14 -0.163486876786E+04 0.26079E-04 -0.26239E-05 1599 0.311E-03 0.181E-02
RMM: 15 -0.163486876272E+04 0.51399E-05 -0.10408E-05 1379 0.204E-03
3946 T= 1470. E= -.14736811E+04 F= -.16348688E+04 E0= -.16348692E+04 EK= 0.54536E+02 SP= 0.11E+03 SK= 0.51E-02
Information: wavefunction orthogonal band 1207 0.8806
Information: wavefunction orthogonal band 1210 0.8925
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163445898724E+04 0.40978E+00 -0.13840E+00 2423 0.832E-01 0.594E-01
RMM: 2 -0.163452873662E+04 -0.69749E-01 -0.36460E-01 2886 0.317E-01 0.110E+00
RMM: 3 -0.163469838662E+04 -0.16965E+00 -0.59322E-02 2615 0.135E-01 0.263E+00
RMM: 4 -0.163483246526E+04 -0.13408E+00 -0.41889E-02 2557 0.104E-01 0.229E+00
RMM: 5 -0.163455133531E+04 0.28113E+00 -0.20717E-02 2499 0.802E-02 0.130E+00
RMM: 6 -0.163449990449E+04 0.51431E-01 -0.12564E-02 2520 0.621E-02 0.418E-01
RMM: 7 -0.163449989881E+04 0.56797E-05 -0.48670E-03 2520 0.395E-02 0.333E-01
RMM: 8 -0.163450535512E+04 -0.54563E-02 -0.30290E-03 2527 0.292E-02 0.417E-01
RMM: 9 -0.163449890234E+04 0.64528E-02 -0.17707E-03 2510 0.228E-02 0.226E-01
RMM: 10 -0.163449753896E+04 0.13634E-02 -0.12234E-03 2523 0.211E-02 0.188E-01
RMM: 11 -0.163449703118E+04 0.50779E-03 -0.59176E-04 2464 0.160E-02 0.880E-02
RMM: 12 -0.163449692737E+04 0.10381E-03 -0.18558E-04 2343 0.922E-03 0.505E-02
RMM: 13 -0.163449688858E+04 0.38784E-04 -0.61875E-05 2041 0.500E-03 0.281E-02
RMM: 14 -0.163449688433E+04 0.42486E-05 -0.24756E-05 1587 0.301E-03
3947 T= 1464. E= -.14736711E+04 F= -.16344969E+04 E0= -.16344956E+04 EK= 0.54303E+02 SP= 0.11E+03 SK= 0.81E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163389395933E+04 0.60293E+00 -0.14643E+00 2421 0.868E-01 0.594E-01
RMM: 2 -0.163403472377E+04 -0.14076E+00 -0.36870E-01 2873 0.326E-01 0.180E+00
RMM: 3 -0.163399039028E+04 0.44333E-01 -0.56849E-02 2641 0.134E-01 0.157E+00
RMM: 4 -0.163400771242E+04 -0.17322E-01 -0.30376E-02 2516 0.978E-02 0.123E+00
RMM: 5 -0.163393799094E+04 0.69721E-01 -0.12556E-02 2460 0.681E-02 0.510E-01
RMM: 6 -0.163397890850E+04 -0.40918E-01 -0.69569E-03 2621 0.399E-02 0.966E-01
RMM: 7 -0.163393670239E+04 0.42206E-01 -0.49774E-03 2534 0.378E-02 0.425E-01
RMM: 8 -0.163394410368E+04 -0.74013E-02 -0.51711E-03 2666 0.345E-02 0.565E-01
RMM: 9 -0.163393221113E+04 0.11893E-01 -0.27058E-03 2537 0.299E-02 0.215E-01
RMM: 10 -0.163393190627E+04 0.30486E-03 -0.14965E-03 2521 0.230E-02 0.143E-01
RMM: 11 -0.163393150098E+04 0.40529E-03 -0.55296E-04 2450 0.150E-02 0.822E-02
RMM: 12 -0.163393130367E+04 0.19731E-03 -0.15796E-04 2318 0.821E-03 0.453E-02
RMM: 13 -0.163393126466E+04 0.39010E-04 -0.47827E-05 1865 0.449E-03 0.215E-02
RMM: 14 -0.163393126040E+04 0.42579E-05 -0.20233E-05 1517 0.261E-03
3948 T= 1454. E= -.14736372E+04 F= -.16339313E+04 E0= -.16339275E+04 EK= 0.53933E+02 SP= 0.11E+03 SK= 0.13E-01
Information: wavefunction orthogonal band 1209 0.8963
Information: wavefunction orthogonal band 1210 0.8986
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163361894197E+04 0.31232E+00 -0.14370E+00 2420 0.859E-01 0.586E-01
RMM: 2 -0.163383487919E+04 -0.21594E+00 -0.37320E-01 2869 0.325E-01 0.229E+00
RMM: 3 -0.163370070970E+04 0.13417E+00 -0.58632E-02 2608 0.137E-01 0.139E+00
RMM: 4 -0.163383212731E+04 -0.13142E+00 -0.43796E-02 2568 0.105E-01 0.186E+00
RMM: 5 -0.163381512312E+04 0.17004E-01 -0.24591E-02 2513 0.820E-02 0.168E+00
RMM: 6 -0.163366223450E+04 0.15289E+00 -0.11857E-02 2498 0.615E-02 0.490E-01
RMM: 7 -0.163365919251E+04 0.30420E-02 -0.62182E-03 2524 0.437E-02 0.346E-01
RMM: 8 -0.163367087371E+04 -0.11681E-01 -0.56204E-03 2610 0.369E-02 0.576E-01
RMM: 9 -0.163365744743E+04 0.13426E-01 -0.34804E-03 2574 0.310E-02 0.267E-01
RMM: 10 -0.163365609005E+04 0.13574E-02 -0.14433E-03 2482 0.238E-02 0.161E-01
RMM: 11 -0.163365579245E+04 0.29760E-03 -0.55847E-04 2423 0.159E-02 0.833E-02
RMM: 12 -0.163365569307E+04 0.99384E-04 -0.17448E-04 2335 0.887E-03 0.455E-02
RMM: 13 -0.163365565838E+04 0.34683E-04 -0.60294E-05 1989 0.483E-03 0.206E-02
RMM: 14 -0.163365565625E+04 0.21277E-05 -0.24507E-05 1576 0.281E-03
3949 T= 1453. E= -.14736091E+04 F= -.16336557E+04 E0= -.16336483E+04 EK= 0.53887E+02 SP= 0.11E+03 SK= 0.19E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163402526165E+04 -0.36960E+00 -0.13458E+00 2422 0.815E-01 0.571E-01
RMM: 2 -0.163418944606E+04 -0.16418E+00 -0.37798E-01 2917 0.315E-01 0.209E+00
RMM: 3 -0.163410763180E+04 0.81814E-01 -0.52972E-02 2592 0.131E-01 0.134E+00
RMM: 4 -0.163407701489E+04 0.30617E-01 -0.17290E-02 2538 0.819E-02 0.666E-01
RMM: 5 -0.163414906301E+04 -0.72048E-01 -0.10985E-02 2536 0.555E-02 0.137E+00
RMM: 6 -0.163407169720E+04 0.77366E-01 -0.61007E-03 2488 0.437E-02 0.476E-01
RMM: 7 -0.163406876198E+04 0.29352E-02 -0.39055E-03 2517 0.347E-02 0.414E-01
RMM: 8 -0.163406645013E+04 0.23118E-02 -0.23765E-03 2520 0.281E-02 0.264E-01
RMM: 9 -0.163406710008E+04 -0.64995E-03 -0.20205E-03 2576 0.222E-02 0.317E-01
RMM: 10 -0.163406345164E+04 0.36484E-02 -0.12138E-03 2539 0.202E-02 0.146E-01
RMM: 11 -0.163406312276E+04 0.32889E-03 -0.52729E-04 2476 0.139E-02 0.862E-02
RMM: 12 -0.163406289453E+04 0.22823E-03 -0.14821E-04 2300 0.819E-03 0.405E-02
RMM: 13 -0.163406288050E+04 0.14032E-04 -0.46746E-05 1825 0.431E-03 0.272E-02
RMM: 14 -0.163406286728E+04 0.13221E-04 -0.17259E-05 1472 0.244E-03 0.157E-02
RMM: 15 -0.163406286462E+04 0.26528E-05 -0.72500E-06 1357 0.160E-03
3950 T= 1470. E= -.14736182E+04 F= -.16340629E+04 E0= -.16340510E+04 EK= 0.54530E+02 SP= 0.11E+03 SK= 0.26E-01
Information: wavefunction orthogonal band 1201 0.8771
Information: wavefunction orthogonal band 1207 0.8890
Information: wavefunction orthogonal band 1208 0.8997
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163500356574E+04 -0.94070E+00 -0.12403E+00 2421 0.796E-01 0.565E-01
RMM: 2 -0.163504517420E+04 -0.41608E-01 -0.32396E-01 2902 0.300E-01 0.506E-01
RMM: 3 -0.163546043982E+04 -0.41527E+00 -0.65193E-02 2572 0.136E-01 0.292E+00
RMM: 4 -0.163509152016E+04 0.36892E+00 -0.35980E-02 2449 0.109E-01 0.108E+00
RMM: 5 -0.163505662678E+04 0.34893E-01 -0.12779E-02 2481 0.690E-02 0.900E-01
RMM: 6 -0.163506995848E+04 -0.13332E-01 -0.65654E-03 2620 0.398E-02 0.109E+00
RMM: 7 -0.163503864207E+04 0.31316E-01 -0.42156E-03 2513 0.373E-02 0.327E-01
RMM: 8 -0.163503936283E+04 -0.72076E-03 -0.22511E-03 2486 0.282E-02 0.276E-01
RMM: 9 -0.163504325570E+04 -0.38929E-02 -0.21104E-03 2594 0.229E-02 0.350E-01
RMM: 10 -0.163503686244E+04 0.63933E-02 -0.13436E-03 2563 0.204E-02 0.148E-01
RMM: 11 -0.163503656839E+04 0.29404E-03 -0.56144E-04 2464 0.155E-02 0.886E-02
RMM: 12 -0.163503644583E+04 0.12256E-03 -0.18898E-04 2377 0.946E-03 0.492E-02
RMM: 13 -0.163503641260E+04 0.33228E-04 -0.51956E-05 1951 0.484E-03 0.250E-02
RMM: 14 -0.163503640708E+04 0.55189E-05 -0.18546E-05 1467 0.271E-03
3951 T= 1502. E= -.14736586E+04 F= -.16350364E+04 E0= -.16350195E+04 EK= 0.55739E+02 SP= 0.11E+03 SK= 0.28E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163601125666E+04 -0.97484E+00 -0.13590E+00 2421 0.845E-01 0.619E-01
RMM: 2 -0.163606787785E+04 -0.56621E-01 -0.32579E-01 2870 0.314E-01 0.785E-01
RMM: 3 -0.163642103374E+04 -0.35316E+00 -0.64566E-02 2598 0.138E-01 0.335E+00
RMM: 4 -0.163640384918E+04 0.17185E-01 -0.49202E-02 2495 0.119E-01 0.317E+00
RMM: 5 -0.163614855966E+04 0.25529E+00 -0.27689E-02 2503 0.940E-02 0.143E+00
RMM: 6 -0.163605378896E+04 0.94771E-01 -0.13735E-02 2487 0.681E-02 0.522E-01
RMM: 7 -0.163604824839E+04 0.55406E-02 -0.65739E-03 2541 0.434E-02 0.344E-01
RMM: 8 -0.163605732005E+04 -0.90717E-02 -0.45952E-03 2543 0.337E-02 0.527E-01
RMM: 9 -0.163604516764E+04 0.12152E-01 -0.23259E-03 2511 0.270E-02 0.231E-01
RMM: 10 -0.163604485179E+04 0.31585E-03 -0.12861E-03 2506 0.220E-02 0.195E-01
RMM: 11 -0.163604487691E+04 -0.25121E-04 -0.88481E-04 2521 0.182E-02 0.157E-01
RMM: 12 -0.163604440818E+04 0.46873E-03 -0.38434E-04 2457 0.128E-02 0.723E-02
RMM: 13 -0.163604428834E+04 0.11984E-03 -0.10705E-04 2289 0.704E-03 0.308E-02
RMM: 14 -0.163604429357E+04 -0.52337E-05 -0.46624E-05 1793 0.373E-03
3952 T= 1536. E= -.14736893E+04 F= -.16360443E+04 E0= -.16360221E+04 EK= 0.56997E+02 SP= 0.11E+03 SK= 0.25E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163669449653E+04 -0.65021E+00 -0.15186E+00 2421 0.891E-01 0.664E-01
RMM: 2 -0.163674767297E+04 -0.53176E-01 -0.35526E-01 2862 0.331E-01 0.822E-01
RMM: 3 -0.163721782823E+04 -0.47016E+00 -0.73102E-02 2603 0.147E-01 0.407E+00
RMM: 4 -0.163686273448E+04 0.35509E+00 -0.44900E-02 2466 0.123E-01 0.196E+00
RMM: 5 -0.163689186266E+04 -0.29128E-01 -0.25739E-02 2512 0.909E-02 0.171E+00
RMM: 6 -0.163673645661E+04 0.15541E+00 -0.98819E-03 2484 0.571E-02 0.403E-01
RMM: 7 -0.163674151049E+04 -0.50539E-02 -0.66571E-03 2569 0.428E-02 0.501E-01
RMM: 8 -0.163674017517E+04 0.13353E-02 -0.41209E-03 2525 0.325E-02 0.493E-01
RMM: 9 -0.163673171475E+04 0.84604E-02 -0.20683E-03 2496 0.274E-02 0.204E-01
RMM: 10 -0.163673177791E+04 -0.63167E-04 -0.13724E-03 2514 0.222E-02 0.216E-01
RMM: 11 -0.163673138243E+04 0.39548E-03 -0.81840E-04 2485 0.183E-02 0.159E-01
RMM: 12 -0.163673097090E+04 0.41153E-03 -0.32235E-04 2416 0.122E-02 0.511E-02
RMM: 13 -0.163673093555E+04 0.35350E-04 -0.84046E-05 2234 0.592E-03 0.295E-02
RMM: 14 -0.163673092578E+04 0.97702E-05 -0.33634E-05 1674 0.317E-03
3953 T= 1562. E= -.14736839E+04 F= -.16367309E+04 E0= -.16367037E+04 EK= 0.57940E+02 SP= 0.11E+03 SK= 0.17E-01
Information: wavefunction orthogonal band 1203 0.8997
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163713810068E+04 -0.40717E+00 -0.15357E+00 2420 0.894E-01 0.656E-01
RMM: 2 -0.163721728774E+04 -0.79187E-01 -0.36893E-01 2872 0.334E-01 0.137E+00
RMM: 3 -0.163740262510E+04 -0.18534E+00 -0.64301E-02 2604 0.142E-01 0.287E+00
RMM: 4 -0.163732831449E+04 0.74311E-01 -0.46398E-02 2596 0.109E-01 0.166E+00
RMM: 5 -0.163732974649E+04 -0.14320E-02 -0.25043E-02 2512 0.847E-02 0.179E+00
RMM: 6 -0.163719294687E+04 0.13680E+00 -0.11718E-02 2502 0.596E-02 0.643E-01
RMM: 7 -0.163717855139E+04 0.14395E-01 -0.68640E-03 2521 0.467E-02 0.338E-01
RMM: 8 -0.163719208750E+04 -0.13536E-01 -0.57542E-03 2597 0.371E-02 0.619E-01
RMM: 9 -0.163717597779E+04 0.16110E-01 -0.28244E-03 2521 0.298E-02 0.186E-01
RMM: 10 -0.163717601658E+04 -0.38790E-04 -0.13699E-03 2474 0.234E-02 0.160E-01
RMM: 11 -0.163717579096E+04 0.22562E-03 -0.63629E-04 2432 0.171E-02 0.119E-01
RMM: 12 -0.163717566449E+04 0.12648E-03 -0.25055E-04 2363 0.103E-02 0.696E-02
RMM: 13 -0.163717558052E+04 0.83963E-04 -0.75076E-05 2160 0.568E-03 0.273E-02
RMM: 14 -0.163717557735E+04 0.31690E-05 -0.36299E-05 1691 0.312E-03
3954 T= 1579. E= -.14736702E+04 F= -.16371756E+04 E0= -.16371406E+04 EK= 0.58593E+02 SP= 0.10E+03 SK= 0.82E-02
Information: wavefunction orthogonal band 1207 0.8835
Information: wavefunction orthogonal band 1209 0.8767
Information: wavefunction orthogonal band 1210 0.8779
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163751538165E+04 -0.33980E+00 -0.13829E+00 2421 0.860E-01 0.636E-01
RMM: 2 -0.163757683960E+04 -0.61458E-01 -0.33070E-01 2874 0.315E-01 0.873E-01
RMM: 3 -0.163795704104E+04 -0.38020E+00 -0.63800E-02 2599 0.138E-01 0.379E+00
RMM: 4 -0.163769478897E+04 0.26225E+00 -0.48399E-02 2501 0.120E-01 0.191E+00
RMM: 5 -0.163775625249E+04 -0.61464E-01 -0.27821E-02 2503 0.949E-02 0.217E+00
RMM: 6 -0.163756156483E+04 0.19469E+00 -0.12204E-02 2490 0.623E-02 0.623E-01
RMM: 7 -0.163755461101E+04 0.69538E-02 -0.64491E-03 2490 0.484E-02 0.391E-01
RMM: 8 -0.163756023073E+04 -0.56197E-02 -0.48645E-03 2553 0.343E-02 0.491E-01
RMM: 9 -0.163755039738E+04 0.98333E-02 -0.28159E-03 2535 0.288E-02 0.253E-01
RMM: 10 -0.163754935537E+04 0.10420E-02 -0.12680E-03 2480 0.225E-02 0.196E-01
RMM: 11 -0.163754938559E+04 -0.30224E-04 -0.75312E-04 2474 0.175E-02 0.152E-01
RMM: 12 -0.163754888383E+04 0.50177E-03 -0.36667E-04 2440 0.123E-02 0.643E-02
RMM: 13 -0.163754878394E+04 0.99890E-04 -0.98276E-05 2246 0.672E-03 0.309E-02
RMM: 14 -0.163754877113E+04 0.12806E-04 -0.38268E-05 1690 0.349E-03 0.198E-02
RMM: 15 -0.163754876349E+04 0.76421E-05 -0.12337E-05 1387 0.215E-03
3955 T= 1593. E= -.14736709E+04 F= -.16375488E+04 E0= -.16375042E+04 EK= 0.59087E+02 SP= 0.10E+03 SK= 0.19E-02
Information: wavefunction orthogonal band 1208 0.8887
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163776913698E+04 -0.22037E+00 -0.13142E+00 2421 0.844E-01 0.631E-01
RMM: 2 -0.163783765085E+04 -0.68514E-01 -0.31129E-01 2876 0.305E-01 0.126E+00
RMM: 3 -0.163800390066E+04 -0.16625E+00 -0.53612E-02 2612 0.131E-01 0.283E+00
RMM: 4 -0.163794325246E+04 0.60648E-01 -0.26818E-02 2511 0.951E-02 0.161E+00
RMM: 5 -0.163783077544E+04 0.11248E+00 -0.11717E-02 2477 0.632E-02 0.962E-01
RMM: 6 -0.163781194993E+04 0.18826E-01 -0.77504E-03 2494 0.499E-02 0.488E-01
RMM: 7 -0.163780619156E+04 0.57584E-02 -0.41981E-03 2497 0.352E-02 0.403E-01
RMM: 8 -0.163780375336E+04 0.24382E-02 -0.23216E-03 2488 0.292E-02 0.360E-01
RMM: 9 -0.163780547955E+04 -0.17262E-02 -0.23082E-03 2593 0.245E-02 0.329E-01
RMM: 10 -0.163780242997E+04 0.30496E-02 -0.19230E-03 2609 0.228E-02 0.266E-01
RMM: 11 -0.163780071663E+04 0.17133E-02 -0.79577E-04 2477 0.180E-02 0.913E-02
RMM: 12 -0.163780062837E+04 0.88261E-04 -0.23352E-04 2372 0.104E-02 0.576E-02
RMM: 13 -0.163780056845E+04 0.59925E-04 -0.67528E-05 2115 0.539E-03 0.283E-02
RMM: 14 -0.163780055467E+04 0.13773E-04 -0.23113E-05 1556 0.281E-03 0.206E-02
RMM: 15 -0.163780054564E+04 0.90300E-05 -0.91795E-06 1378 0.187E-03
3956 T= 1600. E= -.14736941E+04 F= -.16378005E+04 E0= -.16377490E+04 EK= 0.59346E+02 SP= 0.10E+03 SK= 0.98E-04
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163762753584E+04 0.17302E+00 -0.13124E+00 2421 0.846E-01 0.649E-01
RMM: 2 -0.163786615014E+04 -0.23861E+00 -0.31175E-01 2854 0.307E-01 0.263E+00
RMM: 3 -0.163771368962E+04 0.15246E+00 -0.55285E-02 2588 0.134E-01 0.161E+00
RMM: 4 -0.163835366114E+04 -0.63997E+00 -0.61007E-02 2519 0.125E-01 0.392E+00
RMM: 5 -0.163770802165E+04 0.64564E+00 -0.32636E-02 2506 0.101E-01 0.930E-01
RMM: 6 -0.163766302235E+04 0.44999E-01 -0.99674E-03 2486 0.618E-02 0.404E-01
RMM: 7 -0.163765971592E+04 0.33064E-02 -0.42704E-03 2455 0.401E-02 0.334E-01
RMM: 8 -0.163766233685E+04 -0.26209E-02 -0.28263E-03 2500 0.307E-02 0.322E-01
RMM: 9 -0.163766154163E+04 0.79522E-03 -0.22777E-03 2571 0.235E-02 0.336E-01
RMM: 10 -0.163765822813E+04 0.33135E-02 -0.13735E-03 2521 0.218E-02 0.167E-01
RMM: 11 -0.163765797184E+04 0.25629E-03 -0.58799E-04 2461 0.156E-02 0.944E-02
RMM: 12 -0.163765790587E+04 0.65973E-04 -0.20515E-04 2329 0.932E-03 0.707E-02
RMM: 13 -0.163765775280E+04 0.15307E-03 -0.84309E-05 2226 0.549E-03 0.398E-02
RMM: 14 -0.163765771828E+04 0.34516E-04 -0.27873E-05 1616 0.324E-03 0.195E-02
RMM: 15 -0.163765771603E+04 0.22510E-05 -0.13188E-05 1390 0.224E-03
3957 T= 1594. E= -.14737060E+04 F= -.16376577E+04 E0= -.16376053E+04 EK= 0.59125E+02 SP= 0.10E+03 SK= 0.40E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163690396467E+04 0.75375E+00 -0.13656E+00 2421 0.856E-01 0.633E-01
RMM: 2 -0.163707881201E+04 -0.17485E+00 -0.32226E-01 2860 0.312E-01 0.208E+00
RMM: 3 -0.163701001545E+04 0.68797E-01 -0.54646E-02 2626 0.132E-01 0.183E+00
RMM: 4 -0.163751204478E+04 -0.50203E+00 -0.55199E-02 2530 0.117E-01 0.345E+00
RMM: 5 -0.163703117902E+04 0.48087E+00 -0.35047E-02 2533 0.101E-01 0.129E+00
RMM: 6 -0.163693920062E+04 0.91978E-01 -0.13177E-02 2482 0.684E-02 0.398E-01
RMM: 7 -0.163694337743E+04 -0.41768E-02 -0.72012E-03 2552 0.438E-02 0.427E-01
RMM: 8 -0.163694976015E+04 -0.63827E-02 -0.49919E-03 2548 0.349E-02 0.602E-01
RMM: 9 -0.163693667152E+04 0.13089E-01 -0.29218E-03 2530 0.303E-02 0.249E-01
RMM: 10 -0.163693675042E+04 -0.78893E-04 -0.14855E-03 2503 0.237E-02 0.231E-01
RMM: 11 -0.163693614042E+04 0.61000E-03 -0.82004E-04 2478 0.177E-02 0.150E-01
RMM: 12 -0.163693564769E+04 0.49272E-03 -0.33140E-04 2418 0.121E-02 0.675E-02
RMM: 13 -0.163693555285E+04 0.94848E-04 -0.91960E-05 2250 0.651E-03 0.324E-02
RMM: 14 -0.163693554099E+04 0.11862E-04 -0.34788E-05 1680 0.339E-03 0.199E-02
RMM: 15 -0.163693553398E+04 0.70020E-05 -0.14602E-05 1409 0.232E-03
3958 T= 1571. E= -.14736898E+04 F= -.16369355E+04 E0= -.16368886E+04 EK= 0.58264E+02 SP= 0.10E+03 SK= 0.12E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163570818379E+04 0.12274E+01 -0.14448E+00 2420 0.874E-01 0.621E-01
RMM: 2 -0.163576891895E+04 -0.60735E-01 -0.34060E-01 2880 0.320E-01 0.884E-01
RMM: 3 -0.163603346381E+04 -0.26454E+00 -0.61192E-02 2617 0.137E-01 0.310E+00
RMM: 4 -0.163630931703E+04 -0.27585E+00 -0.50878E-02 2506 0.119E-01 0.380E+00
RMM: 5 -0.163578842175E+04 0.52090E+00 -0.27212E-02 2503 0.972E-02 0.999E-01
RMM: 6 -0.163574836894E+04 0.40053E-01 -0.11272E-02 2485 0.640E-02 0.442E-01
RMM: 7 -0.163574645036E+04 0.19186E-02 -0.55841E-03 2498 0.427E-02 0.375E-01
RMM: 8 -0.163575183202E+04 -0.53817E-02 -0.33266E-03 2501 0.319E-02 0.471E-01
RMM: 9 -0.163574548377E+04 0.63482E-02 -0.23395E-03 2542 0.252E-02 0.313E-01
RMM: 10 -0.163574301927E+04 0.24645E-02 -0.14769E-03 2525 0.230E-02 0.160E-01
RMM: 11 -0.163574285800E+04 0.16127E-03 -0.68090E-04 2460 0.169E-02 0.947E-02
RMM: 12 -0.163574285351E+04 0.44865E-05 -0.30043E-04 2440 0.107E-02 0.885E-02
RMM: 13 -0.163574254359E+04 0.30992E-03 -0.10358E-04 2290 0.648E-03 0.405E-02
RMM: 14 -0.163574251564E+04 0.27947E-04 -0.35752E-05 1687 0.368E-03 0.216E-02
RMM: 15 -0.163574251108E+04 0.45686E-05 -0.14257E-05 1400 0.235E-03
3959 T= 1533. E= -.14736562E+04 F= -.16357425E+04 E0= -.16357056E+04 EK= 0.56885E+02 SP= 0.11E+03 SK= 0.19E-01
Information: wavefunction orthogonal band 1207 0.8984
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163440179954E+04 0.13407E+01 -0.14852E+00 2420 0.889E-01 0.613E-01
RMM: 2 -0.163443661804E+04 -0.34819E-01 -0.34740E-01 2873 0.324E-01 0.464E-01
RMM: 3 -0.163533302069E+04 -0.89640E+00 -0.91154E-02 2554 0.164E-01 0.566E+00
RMM: 4 -0.163450781620E+04 0.82520E+00 -0.41180E-02 2464 0.123E-01 0.148E+00
RMM: 5 -0.163449852888E+04 0.92873E-02 -0.17523E-02 2517 0.814E-02 0.111E+00
RMM: 6 -0.163445404399E+04 0.44485E-01 -0.10529E-02 2587 0.509E-02 0.582E-01
RMM: 7 -0.163444230954E+04 0.11734E-01 -0.53548E-03 2486 0.423E-02 0.411E-01
RMM: 8 -0.163444331588E+04 -0.10063E-02 -0.26596E-03 2480 0.304E-02 0.366E-01
RMM: 9 -0.163444227515E+04 0.10407E-02 -0.18847E-03 2524 0.232E-02 0.292E-01
RMM: 10 -0.163443961649E+04 0.26587E-02 -0.16919E-03 2560 0.224E-02 0.290E-01
RMM: 11 -0.163443794559E+04 0.16709E-02 -0.99103E-04 2509 0.197E-02 0.128E-01
RMM: 12 -0.163443773359E+04 0.21200E-03 -0.36873E-04 2424 0.130E-02 0.678E-02
RMM: 13 -0.163443764844E+04 0.85150E-04 -0.95638E-05 2283 0.660E-03 0.302E-02
RMM: 14 -0.163443764287E+04 0.55746E-05 -0.30257E-05 1638 0.324E-03
3960 T= 1492. E= -.14736248E+04 F= -.16344376E+04 E0= -.16344123E+04 EK= 0.55366E+02 SP= 0.11E+03 SK= 0.21E-01
Information: wavefunction orthogonal band 1209 0.8985
Information: wavefunction orthogonal band 1210 0.8948
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163332237644E+04 0.11153E+01 -0.14362E+00 2420 0.878E-01 0.628E-01
RMM: 2 -0.163339262584E+04 -0.70249E-01 -0.34569E-01 2866 0.320E-01 0.121E+00
RMM: 3 -0.163357555073E+04 -0.18292E+00 -0.60746E-02 2600 0.139E-01 0.291E+00
RMM: 4 -0.163376568504E+04 -0.19013E+00 -0.46009E-02 2582 0.108E-01 0.262E+00
RMM: 5 -0.163340278455E+04 0.36290E+00 -0.23385E-02 2495 0.844E-02 0.110E+00
RMM: 6 -0.163337042190E+04 0.32363E-01 -0.12445E-02 2519 0.603E-02 0.540E-01
RMM: 7 -0.163336147034E+04 0.89516E-02 -0.57851E-03 2501 0.428E-02 0.368E-01
RMM: 8 -0.163336884116E+04 -0.73708E-02 -0.38698E-03 2532 0.338E-02 0.514E-01
RMM: 9 -0.163335974263E+04 0.90985E-02 -0.23635E-03 2533 0.260E-02 0.239E-01
RMM: 10 -0.163335905743E+04 0.68520E-03 -0.13271E-03 2491 0.225E-02 0.175E-01
RMM: 11 -0.163335899286E+04 0.64574E-04 -0.86923E-04 2511 0.171E-02 0.152E-01
RMM: 12 -0.163335824821E+04 0.74464E-03 -0.33274E-04 2435 0.117E-02 0.615E-02
RMM: 13 -0.163335817941E+04 0.68798E-04 -0.89641E-05 2232 0.644E-03 0.369E-02
RMM: 14 -0.163335816129E+04 0.18124E-04 -0.29765E-05 1614 0.336E-03 0.202E-02
RMM: 15 -0.163335815903E+04 0.22615E-05 -0.13705E-05 1429 0.221E-03
3961 T= 1457. E= -.14736127E+04 F= -.16333582E+04 E0= -.16333429E+04 EK= 0.54067E+02 SP= 0.11E+03 SK= 0.17E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163259920839E+04 0.75895E+00 -0.14753E+00 2421 0.878E-01 0.603E-01
RMM: 2 -0.163265817392E+04 -0.58966E-01 -0.36297E-01 2882 0.326E-01 0.788E-01
RMM: 3 -0.163290725035E+04 -0.24908E+00 -0.63967E-02 2585 0.140E-01 0.280E+00
RMM: 4 -0.163308698644E+04 -0.17974E+00 -0.47407E-02 2515 0.117E-01 0.367E+00
RMM: 5 -0.163268242946E+04 0.40456E+00 -0.22747E-02 2478 0.909E-02 0.113E+00
RMM: 6 -0.163264416932E+04 0.38260E-01 -0.11473E-02 2501 0.626E-02 0.498E-01
RMM: 7 -0.163264284107E+04 0.13283E-02 -0.50999E-03 2493 0.413E-02 0.427E-01
RMM: 8 -0.163264399869E+04 -0.11576E-02 -0.33635E-03 2510 0.324E-02 0.370E-01
RMM: 9 -0.163264102029E+04 0.29784E-02 -0.23539E-03 2546 0.248E-02 0.276E-01
RMM: 10 -0.163263784613E+04 0.31742E-02 -0.15040E-03 2528 0.221E-02 0.200E-01
RMM: 11 -0.163263758145E+04 0.26469E-03 -0.89070E-04 2515 0.181E-02 0.120E-01
RMM: 12 -0.163263718158E+04 0.39986E-03 -0.34910E-04 2453 0.115E-02 0.683E-02
RMM: 13 -0.163263704719E+04 0.13440E-03 -0.93574E-05 2270 0.662E-03 0.294E-02
RMM: 14 -0.163263703741E+04 0.97764E-05 -0.28533E-05 1608 0.321E-03
3962 T= 1433. E= -.14736159E+04 F= -.16326370E+04 E0= -.16326276E+04 EK= 0.53152E+02 SP= 0.11E+03 SK= 0.10E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163223059893E+04 0.40645E+00 -0.15110E+00 2421 0.892E-01 0.620E-01
RMM: 2 -0.163230134513E+04 -0.70746E-01 -0.36533E-01 2866 0.330E-01 0.916E-01
RMM: 3 -0.163249815272E+04 -0.19681E+00 -0.65799E-02 2609 0.142E-01 0.265E+00
RMM: 4 -0.163277884048E+04 -0.28069E+00 -0.51063E-02 2502 0.118E-01 0.369E+00
RMM: 5 -0.163235217934E+04 0.42666E+00 -0.30765E-02 2511 0.985E-02 0.150E+00
RMM: 6 -0.163227414177E+04 0.78038E-01 -0.14266E-02 2487 0.717E-02 0.517E-01
RMM: 7 -0.163227157042E+04 0.25714E-02 -0.62527E-03 2521 0.440E-02 0.327E-01
RMM: 8 -0.163228049522E+04 -0.89248E-02 -0.37330E-03 2520 0.328E-02 0.468E-01
RMM: 9 -0.163227218188E+04 0.83133E-02 -0.26983E-03 2541 0.274E-02 0.298E-01
RMM: 10 -0.163226957678E+04 0.26051E-02 -0.14997E-03 2515 0.222E-02 0.203E-01
RMM: 11 -0.163226903026E+04 0.54652E-03 -0.83016E-04 2479 0.181E-02 0.135E-01
RMM: 12 -0.163226868656E+04 0.34369E-03 -0.30572E-04 2412 0.120E-02 0.615E-02
RMM: 13 -0.163226861713E+04 0.69432E-04 -0.91197E-05 2251 0.644E-03 0.302E-02
RMM: 14 -0.163226860646E+04 0.10668E-04 -0.30813E-05 1640 0.327E-03 0.174E-02
RMM: 15 -0.163226859954E+04 0.69273E-05 -0.11585E-05 1384 0.205E-03
3963 T= 1419. E= -.14736171E+04 F= -.16322686E+04 E0= -.16322594E+04 EK= 0.52654E+02 SP= 0.11E+03 SK= 0.35E-02
Information: wavefunction orthogonal band 1204 0.8824
Information: wavefunction orthogonal band 1210 0.8908
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163221816835E+04 0.50438E-01 -0.15218E+00 2421 0.904E-01 0.593E-01
RMM: 2 -0.163230052581E+04 -0.82357E-01 -0.35586E-01 2857 0.330E-01 0.122E+00
RMM: 3 -0.163238695721E+04 -0.86431E-01 -0.59960E-02 2673 0.136E-01 0.229E+00
RMM: 4 -0.163259836883E+04 -0.21141E+00 -0.41646E-02 2495 0.110E-01 0.289E+00
RMM: 5 -0.163233902078E+04 0.25935E+00 -0.24237E-02 2500 0.878E-02 0.123E+00
RMM: 6 -0.163225868834E+04 0.80332E-01 -0.93988E-03 2473 0.586E-02 0.339E-01
RMM: 7 -0.163225949860E+04 -0.81026E-03 -0.52605E-03 2556 0.383E-02 0.318E-01
RMM: 8 -0.163226509454E+04 -0.55959E-02 -0.40770E-03 2559 0.319E-02 0.490E-01
RMM: 9 -0.163225757183E+04 0.75227E-02 -0.22473E-03 2525 0.260E-02 0.276E-01
RMM: 10 -0.163225609557E+04 0.14763E-02 -0.13575E-03 2513 0.225E-02 0.153E-01
RMM: 11 -0.163225625333E+04 -0.15776E-03 -0.68773E-04 2479 0.163E-02 0.151E-01
RMM: 12 -0.163225565535E+04 0.59798E-03 -0.25915E-04 2378 0.105E-02 0.545E-02
RMM: 13 -0.163225557603E+04 0.79323E-04 -0.67859E-05 2160 0.566E-03 0.229E-02
RMM: 14 -0.163225557035E+04 0.56797E-05 -0.23209E-05 1548 0.284E-03
3964 T= 1418. E= -.14736094E+04 F= -.16322556E+04 E0= -.16322415E+04 EK= 0.52590E+02 SP= 0.11E+03 SK= 0.21E-03
Information: wavefunction orthogonal band 1207 0.8995
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163258481937E+04 -0.32924E+00 -0.14531E+00 2421 0.884E-01 0.614E-01
RMM: 2 -0.163265258756E+04 -0.67768E-01 -0.34587E-01 2855 0.323E-01 0.117E+00
RMM: 3 -0.163282889716E+04 -0.17631E+00 -0.61123E-02 2630 0.138E-01 0.289E+00
RMM: 4 -0.163264731732E+04 0.18158E+00 -0.27461E-02 2505 0.973E-02 0.782E-01
RMM: 5 -0.163263497705E+04 0.12340E-01 -0.11366E-02 2458 0.654E-02 0.788E-01
RMM: 6 -0.163264534794E+04 -0.10371E-01 -0.54283E-03 2522 0.400E-02 0.719E-01
RMM: 7 -0.163262735278E+04 0.17995E-01 -0.31071E-03 2526 0.289E-02 0.370E-01
RMM: 8 -0.163262484051E+04 0.25123E-02 -0.21837E-03 2513 0.279E-02 0.390E-01
RMM: 9 -0.163262312302E+04 0.17175E-02 -0.16620E-03 2533 0.244E-02 0.228E-01
RMM: 10 -0.163262706458E+04 -0.39416E-02 -0.19624E-03 2679 0.209E-02 0.311E-01
RMM: 11 -0.163262130534E+04 0.57592E-02 -0.11795E-03 2580 0.190E-02 0.111E-01
RMM: 12 -0.163262120118E+04 0.10416E-03 -0.31842E-04 2419 0.115E-02 0.672E-02
RMM: 13 -0.163262108929E+04 0.11189E-03 -0.86445E-05 2198 0.599E-03 0.273E-02
RMM: 14 -0.163262107340E+04 0.15891E-04 -0.28097E-05 1617 0.307E-03 0.169E-02
RMM: 15 -0.163262107083E+04 0.25747E-05 -0.97278E-06 1382 0.192E-03
3965 T= 1428. E= -.14736203E+04 F= -.16326211E+04 E0= -.16325992E+04 EK= 0.52958E+02 SP= 0.11E+03 SK= 0.80E-03
Information: wavefunction orthogonal band 1209 0.8773
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163320543692E+04 -0.58436E+00 -0.14083E+00 2420 0.863E-01 0.603E-01
RMM: 2 -0.163338042641E+04 -0.17499E+00 -0.35784E-01 2862 0.320E-01 0.234E+00
RMM: 3 -0.163330461174E+04 0.75815E-01 -0.57505E-02 2606 0.137E-01 0.160E+00
RMM: 4 -0.163344984814E+04 -0.14524E+00 -0.45809E-02 2600 0.104E-01 0.166E+00
RMM: 5 -0.163339413419E+04 0.55714E-01 -0.23902E-02 2513 0.796E-02 0.224E+00
RMM: 6 -0.163324426271E+04 0.14987E+00 -0.14561E-02 2526 0.673E-02 0.416E-01
RMM: 7 -0.163324604228E+04 -0.17796E-02 -0.68122E-03 2559 0.449E-02 0.346E-01
RMM: 8 -0.163325370116E+04 -0.76589E-02 -0.37158E-03 2504 0.330E-02 0.480E-01
RMM: 9 -0.163324425943E+04 0.94417E-02 -0.24222E-03 2518 0.270E-02 0.265E-01
RMM: 10 -0.163324270534E+04 0.15541E-02 -0.13832E-03 2497 0.224E-02 0.231E-01
RMM: 11 -0.163324178840E+04 0.91694E-03 -0.67609E-04 2451 0.169E-02 0.106E-01
RMM: 12 -0.163324163761E+04 0.15079E-03 -0.20828E-04 2352 0.102E-02 0.517E-02
RMM: 13 -0.163324160499E+04 0.32620E-04 -0.70549E-05 2111 0.539E-03 0.342E-02
RMM: 14 -0.163324159133E+04 0.13665E-04 -0.25882E-05 1605 0.318E-03 0.185E-02
RMM: 15 -0.163324158843E+04 0.28933E-05 -0.11092E-05 1381 0.204E-03
3966 T= 1446. E= -.14736317E+04 F= -.16332416E+04 E0= -.16332113E+04 EK= 0.53644E+02 SP= 0.11E+03 SK= 0.40E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163387075659E+04 -0.62917E+00 -0.14066E+00 2420 0.858E-01 0.630E-01
RMM: 2 -0.163410283263E+04 -0.23208E+00 -0.36260E-01 2877 0.320E-01 0.267E+00
RMM: 3 -0.163396228576E+04 0.14055E+00 -0.59558E-02 2588 0.140E-01 0.159E+00
RMM: 4 -0.163409377386E+04 -0.13149E+00 -0.44932E-02 2563 0.110E-01 0.161E+00
RMM: 5 -0.163408866146E+04 0.51124E-02 -0.23388E-02 2507 0.796E-02 0.233E+00
RMM: 6 -0.163390889649E+04 0.17976E+00 -0.13972E-02 2521 0.657E-02 0.377E-01
RMM: 7 -0.163390964997E+04 -0.75348E-03 -0.48768E-03 2488 0.435E-02 0.364E-01
RMM: 8 -0.163390849255E+04 0.11574E-02 -0.21331E-03 2439 0.289E-02 0.224E-01
RMM: 9 -0.163391422703E+04 -0.57345E-02 -0.21906E-03 2574 0.248E-02 0.383E-01
RMM: 10 -0.163390836976E+04 0.58573E-02 -0.15581E-03 2576 0.203E-02 0.178E-01
RMM: 11 -0.163390732078E+04 0.10490E-02 -0.54729E-04 2465 0.147E-02 0.930E-02
RMM: 12 -0.163390716941E+04 0.15137E-03 -0.19613E-04 2302 0.889E-03 0.686E-02
RMM: 13 -0.163390708137E+04 0.88034E-04 -0.68525E-05 2073 0.511E-03 0.312E-02
RMM: 14 -0.163390708907E+04 -0.76957E-05 -0.30792E-05 1627 0.322E-03
3967 T= 1467. E= -.14736505E+04 F= -.16339071E+04 E0= -.16338704E+04 EK= 0.54417E+02 SP= 0.11E+03 SK= 0.76E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163429564590E+04 -0.38856E+00 -0.14550E+00 2420 0.873E-01 0.649E-01
RMM: 2 -0.163452617197E+04 -0.23053E+00 -0.36428E-01 2865 0.326E-01 0.269E+00
RMM: 3 -0.163438958633E+04 0.13659E+00 -0.63667E-02 2587 0.144E-01 0.154E+00
RMM: 4 -0.163509333531E+04 -0.70375E+00 -0.66160E-02 2558 0.122E-01 0.372E+00
RMM: 5 -0.163437348849E+04 0.71985E+00 -0.37139E-02 2528 0.104E-01 0.141E+00
RMM: 6 -0.163433889800E+04 0.34590E-01 -0.14129E-02 2487 0.702E-02 0.463E-01
RMM: 7 -0.163433556643E+04 0.33316E-02 -0.56221E-03 2510 0.430E-02 0.372E-01
RMM: 8 -0.163433944562E+04 -0.38792E-02 -0.34374E-03 2507 0.328E-02 0.381E-01
RMM: 9 -0.163433554074E+04 0.39049E-02 -0.20867E-03 2529 0.236E-02 0.231E-01
RMM: 10 -0.163433314855E+04 0.23922E-02 -0.13338E-03 2512 0.216E-02 0.186E-01
RMM: 11 -0.163433252957E+04 0.61898E-03 -0.56698E-04 2445 0.157E-02 0.977E-02
RMM: 12 -0.163433237293E+04 0.15664E-03 -0.18532E-04 2326 0.934E-03 0.420E-02
RMM: 13 -0.163433239002E+04 -0.17094E-04 -0.64994E-05 2070 0.488E-03 0.395E-02
RMM: 14 -0.163433235915E+04 0.30874E-04 -0.29087E-05 1637 0.297E-03 0.220E-02
RMM: 15 -0.163433234907E+04 0.10083E-04 -0.11099E-05 1381 0.207E-03 0.151E-02
RMM: 16 -0.163433234605E+04 0.30190E-05 -0.55229E-06 1361 0.150E-03
3968 T= 1482. E= -.14736672E+04 F= -.16343323E+04 E0= -.16342941E+04 EK= 0.54983E+02 SP= 0.11E+03 SK= 0.10E-01
Information: wavefunction orthogonal band 1210 0.8082
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163428983145E+04 0.42518E-01 -0.15193E+00 2420 0.885E-01 0.648E-01
RMM: 2 -0.163434373822E+04 -0.53907E-01 -0.38061E-01 2901 0.331E-01 0.630E-01
RMM: 3 -0.163479708981E+04 -0.45335E+00 -0.76050E-02 2559 0.150E-01 0.301E+00
RMM: 4 -0.163440582279E+04 0.39127E+00 -0.43909E-02 2450 0.120E-01 0.139E+00
RMM: 5 -0.163434254222E+04 0.63281E-01 -0.13778E-02 2464 0.747E-02 0.706E-01
RMM: 6 -0.163438031646E+04 -0.37774E-01 -0.78603E-03 2625 0.425E-02 0.147E+00
RMM: 7 -0.163433130803E+04 0.49008E-01 -0.42042E-03 2490 0.378E-02 0.343E-01
RMM: 8 -0.163433271626E+04 -0.14082E-02 -0.24611E-03 2506 0.302E-02 0.320E-01
RMM: 9 -0.163433648438E+04 -0.37681E-02 -0.23334E-03 2577 0.250E-02 0.363E-01
RMM: 10 -0.163433038652E+04 0.60979E-02 -0.17941E-03 2580 0.229E-02 0.208E-01
RMM: 11 -0.163432967226E+04 0.71426E-03 -0.90286E-04 2491 0.189E-02 0.127E-01
RMM: 12 -0.163432938188E+04 0.29038E-03 -0.33938E-04 2438 0.122E-02 0.790E-02
RMM: 13 -0.163432923834E+04 0.14354E-03 -0.93733E-05 2283 0.670E-03 0.341E-02
RMM: 14 -0.163432923167E+04 0.66715E-05 -0.26331E-05 1614 0.333E-03
3969 T= 1487. E= -.14736622E+04 F= -.16343292E+04 E0= -.16342935E+04 EK= 0.55159E+02 SP= 0.11E+03 SK= 0.12E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163388966180E+04 0.43958E+00 -0.15558E+00 2420 0.894E-01 0.658E-01
RMM: 2 -0.163400382201E+04 -0.11416E+00 -0.38948E-01 2896 0.334E-01 0.165E+00
RMM: 3 -0.163407145553E+04 -0.67634E-01 -0.62419E-02 2602 0.141E-01 0.242E+00
RMM: 4 -0.163407019774E+04 0.12578E-02 -0.36897E-02 2510 0.107E-01 0.152E+00
RMM: 5 -0.163403961833E+04 0.30579E-01 -0.16688E-02 2483 0.730E-02 0.160E+00
RMM: 6 -0.163393663627E+04 0.10298E+00 -0.94069E-03 2496 0.543E-02 0.487E-01
RMM: 7 -0.163393191081E+04 0.47255E-02 -0.40678E-03 2475 0.399E-02 0.294E-01
RMM: 8 -0.163393208296E+04 -0.17214E-03 -0.19003E-03 2437 0.270E-02 0.240E-01
RMM: 9 -0.163393794539E+04 -0.58624E-02 -0.23139E-03 2620 0.239E-02 0.387E-01
RMM: 10 -0.163393167977E+04 0.62656E-02 -0.15182E-03 2589 0.201E-02 0.208E-01
RMM: 11 -0.163393152398E+04 0.15579E-03 -0.78878E-04 2517 0.170E-02 0.157E-01
RMM: 12 -0.163393087466E+04 0.64931E-03 -0.31764E-04 2442 0.109E-02 0.690E-02
RMM: 13 -0.163393071233E+04 0.16234E-03 -0.80471E-05 2215 0.598E-03 0.289E-02
RMM: 14 -0.163393070427E+04 0.80552E-05 -0.27016E-05 1615 0.318E-03
3970 T= 1481. E= -.14736530E+04 F= -.16339307E+04 E0= -.16338993E+04 EK= 0.54956E+02 SP= 0.11E+03 SK= 0.14E-01
Information: wavefunction orthogonal band 1207 0.8944
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163325778959E+04 0.67292E+00 -0.15835E+00 2420 0.901E-01 0.615E-01
RMM: 2 -0.163332542132E+04 -0.67632E-01 -0.40074E-01 2892 0.337E-01 0.105E+00
RMM: 3 -0.163358423723E+04 -0.25882E+00 -0.66543E-02 2585 0.145E-01 0.327E+00
RMM: 4 -0.163361992397E+04 -0.35687E-01 -0.48881E-02 2564 0.115E-01 0.234E+00
RMM: 5 -0.163338953385E+04 0.23039E+00 -0.22593E-02 2486 0.850E-02 0.175E+00
RMM: 6 -0.163330489966E+04 0.84634E-01 -0.14672E-02 2515 0.678E-02 0.550E-01
RMM: 7 -0.163330410728E+04 0.79238E-03 -0.54218E-03 2491 0.441E-02 0.414E-01
RMM: 8 -0.163330163379E+04 0.24735E-02 -0.20877E-03 2438 0.283E-02 0.246E-01
RMM: 9 -0.163330751582E+04 -0.58820E-02 -0.25829E-03 2619 0.252E-02 0.339E-01
RMM: 10 -0.163330227926E+04 0.52366E-02 -0.21686E-03 2630 0.225E-02 0.250E-01
RMM: 11 -0.163330052074E+04 0.17585E-02 -0.11791E-03 2548 0.194E-02 0.145E-01
RMM: 12 -0.163329979981E+04 0.72093E-03 -0.39978E-04 2448 0.130E-02 0.596E-02
RMM: 13 -0.163329975595E+04 0.43851E-04 -0.92441E-05 2241 0.642E-03 0.391E-02
RMM: 14 -0.163329973527E+04 0.20684E-04 -0.29948E-05 1638 0.334E-03 0.238E-02
RMM: 15 -0.163329972989E+04 0.53765E-05 -0.12801E-05 1400 0.222E-03
3971 T= 1470. E= -.14736323E+04 F= -.16332997E+04 E0= -.16332724E+04 EK= 0.54548E+02 SP= 0.11E+03 SK= 0.17E-01
Information: wavefunction orthogonal band 1200 0.8991
Information: wavefunction orthogonal band 1209 0.8887
Information: wavefunction orthogonal band 1210 0.8824
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163271660274E+04 0.58313E+00 -0.15445E+00 2420 0.891E-01 0.617E-01
RMM: 2 -0.163280270608E+04 -0.86103E-01 -0.40205E-01 2898 0.332E-01 0.116E+00
RMM: 3 -0.163296936039E+04 -0.16665E+00 -0.63694E-02 2615 0.141E-01 0.279E+00
RMM: 4 -0.163310119447E+04 -0.13183E+00 -0.50524E-02 2595 0.112E-01 0.257E+00
RMM: 5 -0.163294038426E+04 0.16081E+00 -0.33194E-02 2523 0.960E-02 0.244E+00
RMM: 6 -0.163276277337E+04 0.17761E+00 -0.19914E-02 2519 0.806E-02 0.508E-01
RMM: 7 -0.163276135116E+04 0.14222E-02 -0.81802E-03 2534 0.496E-02 0.350E-01
RMM: 8 -0.163276214730E+04 -0.79614E-03 -0.26436E-03 2444 0.321E-02 0.361E-01
RMM: 9 -0.163276503684E+04 -0.28895E-02 -0.25015E-03 2546 0.272E-02 0.368E-01
RMM: 10 -0.163275948832E+04 0.55485E-02 -0.19653E-03 2560 0.234E-02 0.228E-01
RMM: 11 -0.163275800705E+04 0.14813E-02 -0.85095E-04 2470 0.189E-02 0.128E-01
RMM: 12 -0.163275778181E+04 0.22524E-03 -0.30486E-04 2398 0.120E-02 0.536E-02
RMM: 13 -0.163275774289E+04 0.38920E-04 -0.78765E-05 2217 0.601E-03 0.285E-02
RMM: 14 -0.163275773966E+04 0.32274E-05 -0.28393E-05 1613 0.314E-03
3972 T= 1463. E= -.14736063E+04 F= -.16327577E+04 E0= -.16327336E+04 EK= 0.54259E+02 SP= 0.10E+03 SK= 0.23E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163259432140E+04 0.16342E+00 -0.15150E+00 2420 0.877E-01 0.618E-01
RMM: 2 -0.163270535931E+04 -0.11104E+00 -0.41141E-01 2909 0.328E-01 0.159E+00
RMM: 3 -0.163275008287E+04 -0.44724E-01 -0.58185E-02 2605 0.137E-01 0.217E+00
RMM: 4 -0.163297789766E+04 -0.22781E+00 -0.45395E-02 2556 0.108E-01 0.243E+00
RMM: 5 -0.163271433787E+04 0.26356E+00 -0.22371E-02 2497 0.818E-02 0.147E+00
RMM: 6 -0.163264195073E+04 0.72387E-01 -0.12398E-02 2517 0.623E-02 0.491E-01
RMM: 7 -0.163263995176E+04 0.19990E-02 -0.49403E-03 2498 0.417E-02 0.391E-01
RMM: 8 -0.163264014636E+04 -0.19460E-03 -0.24838E-03 2457 0.303E-02 0.323E-01
RMM: 9 -0.163264264944E+04 -0.25031E-02 -0.22418E-03 2564 0.249E-02 0.371E-01
RMM: 10 -0.163263762624E+04 0.50232E-02 -0.17816E-03 2581 0.227E-02 0.173E-01
RMM: 11 -0.163263704452E+04 0.58172E-03 -0.79763E-04 2506 0.163E-02 0.120E-01
RMM: 12 -0.163263649548E+04 0.54904E-03 -0.27030E-04 2415 0.106E-02 0.590E-02
RMM: 13 -0.163263642963E+04 0.65854E-04 -0.75986E-05 2174 0.572E-03 0.339E-02
RMM: 14 -0.163263640598E+04 0.23642E-04 -0.27073E-05 1611 0.320E-03 0.174E-02
RMM: 15 -0.163263640299E+04 0.29914E-05 -0.10829E-05 1380 0.206E-03
3973 T= 1467. E= -.14735967E+04 F= -.16326364E+04 E0= -.16326135E+04 EK= 0.54408E+02 SP= 0.10E+03 SK= 0.29E-01
Information: wavefunction orthogonal band 1206 0.8815
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163300540761E+04 -0.36900E+00 -0.15121E+00 2421 0.869E-01 0.630E-01
RMM: 2 -0.163310001823E+04 -0.94611E-01 -0.42397E-01 2918 0.326E-01 0.133E+00
RMM: 3 -0.163320113548E+04 -0.10112E+00 -0.58511E-02 2605 0.137E-01 0.246E+00
RMM: 4 -0.163333280135E+04 -0.13167E+00 -0.41701E-02 2494 0.112E-01 0.276E+00
RMM: 5 -0.163314177474E+04 0.19103E+00 -0.21043E-02 2495 0.833E-02 0.122E+00
RMM: 6 -0.163305475988E+04 0.87015E-01 -0.95507E-03 2486 0.575E-02 0.425E-01
RMM: 7 -0.163305059957E+04 0.41603E-02 -0.40773E-03 2476 0.397E-02 0.322E-01
RMM: 8 -0.163305092967E+04 -0.33011E-03 -0.18692E-03 2442 0.272E-02 0.266E-01
RMM: 9 -0.163304981270E+04 0.11170E-02 -0.15299E-03 2532 0.221E-02 0.188E-01
RMM: 10 -0.163304971484E+04 0.97863E-04 -0.91652E-04 2514 0.185E-02 0.153E-01
RMM: 11 -0.163305077770E+04 -0.10629E-02 -0.70687E-04 2553 0.135E-02 0.206E-01
RMM: 12 -0.163304897763E+04 0.18001E-02 -0.31438E-04 2388 0.102E-02 0.725E-02
RMM: 13 -0.163304891374E+04 0.63883E-04 -0.10169E-04 2262 0.633E-03 0.339E-02
RMM: 14 -0.163304889145E+04 0.22295E-04 -0.33106E-05 1634 0.337E-03 0.202E-02
RMM: 15 -0.163304888538E+04 0.60725E-05 -0.14036E-05 1406 0.225E-03
3974 T= 1485. E= -.14736048E+04 F= -.16330489E+04 E0= -.16330244E+04 EK= 0.55105E+02 SP= 0.10E+03 SK= 0.34E-01
Information: wavefunction orthogonal band 1203 0.8784
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163376969202E+04 -0.72080E+00 -0.14911E+00 2421 0.873E-01 0.657E-01
RMM: 2 -0.163383000599E+04 -0.60314E-01 -0.39792E-01 2918 0.322E-01 0.760E-01
RMM: 3 -0.163432802086E+04 -0.49801E+00 -0.70999E-02 2579 0.146E-01 0.412E+00
RMM: 4 -0.163420083316E+04 0.12719E+00 -0.54528E-02 2493 0.127E-01 0.290E+00
RMM: 5 -0.163396130951E+04 0.23952E+00 -0.30831E-02 2518 0.989E-02 0.206E+00
RMM: 6 -0.163381332327E+04 0.14799E+00 -0.16359E-02 2497 0.747E-02 0.438E-01
RMM: 7 -0.163381365670E+04 -0.33343E-03 -0.62248E-03 2508 0.469E-02 0.348E-01
RMM: 8 -0.163381207945E+04 0.15772E-02 -0.22829E-03 2442 0.291E-02 0.261E-01
RMM: 9 -0.163381211335E+04 -0.33903E-04 -0.13959E-03 2482 0.224E-02 0.247E-01
RMM: 10 -0.163381617170E+04 -0.40583E-02 -0.19157E-03 2671 0.220E-02 0.325E-01
RMM: 11 -0.163381156104E+04 0.46107E-02 -0.14914E-03 2658 0.187E-02 0.172E-01
RMM: 12 -0.163381054705E+04 0.10140E-02 -0.43635E-04 2467 0.130E-02 0.721E-02
RMM: 13 -0.163381048359E+04 0.63459E-04 -0.12307E-04 2297 0.738E-03 0.391E-02
RMM: 14 -0.163381047006E+04 0.13531E-04 -0.42404E-05 1765 0.390E-03 0.276E-02
RMM: 15 -0.163381045659E+04 0.13467E-04 -0.18715E-05 1478 0.262E-03 0.177E-02
RMM: 16 -0.163381045239E+04 0.42017E-05 -0.83796E-06 1378 0.181E-03
3975 T= 1514. E= -.14736302E+04 F= -.16338105E+04 E0= -.16337824E+04 EK= 0.56152E+02 SP= 0.10E+03 SK= 0.34E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163445664137E+04 -0.64618E+00 -0.15397E+00 2420 0.887E-01 0.690E-01
RMM: 2 -0.163457255635E+04 -0.11591E+00 -0.41300E-01 2908 0.330E-01 0.160E+00
RMM: 3 -0.163467216332E+04 -0.99607E-01 -0.62958E-02 2568 0.142E-01 0.251E+00
RMM: 4 -0.163552825481E+04 -0.85609E+00 -0.75441E-02 2562 0.131E-01 0.469E+00
RMM: 5 -0.163454030236E+04 0.98795E+00 -0.42078E-02 2540 0.114E-01 0.127E+00
RMM: 6 -0.163450393932E+04 0.36363E-01 -0.14368E-02 2499 0.717E-02 0.449E-01
RMM: 7 -0.163450343693E+04 0.50239E-03 -0.66688E-03 2566 0.436E-02 0.424E-01
RMM: 8 -0.163449949913E+04 0.39378E-02 -0.25594E-03 2434 0.311E-02 0.228E-01
RMM: 9 -0.163450050873E+04 -0.10096E-02 -0.15799E-03 2502 0.238E-02 0.223E-01
RMM: 10 -0.163450649363E+04 -0.59849E-02 -0.23181E-03 2705 0.226E-02 0.350E-01
RMM: 11 -0.163449927682E+04 0.72168E-02 -0.13623E-03 2594 0.191E-02 0.105E-01
RMM: 12 -0.163449911315E+04 0.16367E-03 -0.38881E-04 2442 0.120E-02 0.817E-02
RMM: 13 -0.163449889537E+04 0.21778E-03 -0.11095E-04 2281 0.673E-03 0.377E-02
RMM: 14 -0.163449886775E+04 0.27621E-04 -0.41312E-05 1733 0.377E-03 0.235E-02
RMM: 15 -0.163449886338E+04 0.43696E-05 -0.15493E-05 1435 0.250E-03
3976 T= 1540. E= -.14736507E+04 F= -.16344989E+04 E0= -.16344664E+04 EK= 0.57123E+02 SP= 0.10E+03 SK= 0.29E-01
Information: wavefunction orthogonal band 1202 0.8996
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163472317552E+04 -0.22431E+00 -0.15728E+00 2421 0.896E-01 0.682E-01
RMM: 2 -0.163481495545E+04 -0.91780E-01 -0.41643E-01 2914 0.335E-01 0.147E+00
RMM: 3 -0.163498014757E+04 -0.16519E+00 -0.63152E-02 2590 0.142E-01 0.282E+00
RMM: 4 -0.163520162922E+04 -0.22148E+00 -0.47797E-02 2560 0.112E-01 0.266E+00
RMM: 5 -0.163480921888E+04 0.39241E+00 -0.21456E-02 2493 0.834E-02 0.138E+00
RMM: 6 -0.163476964153E+04 0.39577E-01 -0.11302E-02 2513 0.606E-02 0.413E-01
RMM: 7 -0.163476859549E+04 0.10460E-02 -0.41719E-03 2457 0.400E-02 0.347E-01
RMM: 8 -0.163476991920E+04 -0.13237E-02 -0.23514E-03 2484 0.287E-02 0.321E-01
RMM: 9 -0.163477180877E+04 -0.18896E-02 -0.23512E-03 2595 0.245E-02 0.347E-01
RMM: 10 -0.163476864472E+04 0.31640E-02 -0.20436E-03 2616 0.230E-02 0.216E-01
RMM: 11 -0.163476674929E+04 0.18954E-02 -0.84516E-04 2496 0.174E-02 0.106E-01
RMM: 12 -0.163476648319E+04 0.26609E-03 -0.25047E-04 2378 0.105E-02 0.543E-02
RMM: 13 -0.163476643277E+04 0.50418E-04 -0.73806E-05 2131 0.543E-03 0.290E-02
RMM: 14 -0.163476642893E+04 0.38411E-05 -0.25611E-05 1612 0.305E-03
3977 T= 1554. E= -.14736563E+04 F= -.16347664E+04 E0= -.16347296E+04 EK= 0.57655E+02 SP= 0.10E+03 SK= 0.20E-01
Information: wavefunction orthogonal band 1194 0.8921
Information: wavefunction orthogonal band 1208 0.8974
Information: wavefunction orthogonal band 1209 0.8893
Information: wavefunction orthogonal band 1210 0.8929
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163450403156E+04 0.26240E+00 -0.15055E+00 2420 0.894E-01 0.652E-01
RMM: 2 -0.163459272487E+04 -0.88693E-01 -0.38611E-01 2893 0.329E-01 0.141E+00
RMM: 3 -0.163475844083E+04 -0.16572E+00 -0.61147E-02 2584 0.140E-01 0.283E+00
RMM: 4 -0.163493879123E+04 -0.18035E+00 -0.55194E-02 2600 0.113E-01 0.253E+00
RMM: 5 -0.163465994613E+04 0.27885E+00 -0.29047E-02 2519 0.907E-02 0.191E+00
RMM: 6 -0.163455329754E+04 0.10665E+00 -0.18147E-02 2540 0.742E-02 0.682E-01
RMM: 7 -0.163454618800E+04 0.71095E-02 -0.65661E-03 2481 0.487E-02 0.329E-01
RMM: 8 -0.163454558654E+04 0.60146E-03 -0.26810E-03 2493 0.309E-02 0.282E-01
RMM: 9 -0.163455016424E+04 -0.45777E-02 -0.22663E-03 2553 0.257E-02 0.369E-01
RMM: 10 -0.163454593135E+04 0.42329E-02 -0.19630E-03 2584 0.226E-02 0.229E-01
RMM: 11 -0.163454382139E+04 0.21100E-02 -0.81725E-04 2476 0.183E-02 0.104E-01
RMM: 12 -0.163454370221E+04 0.11917E-03 -0.25846E-04 2379 0.108E-02 0.587E-02
RMM: 13 -0.163454364608E+04 0.56134E-04 -0.77498E-05 2195 0.579E-03 0.308E-02
RMM: 14 -0.163454363749E+04 0.85894E-05 -0.30597E-05 1641 0.323E-03
3978 T= 1555. E= -.14736328E+04 F= -.16345436E+04 E0= -.16345039E+04 EK= 0.57675E+02 SP= 0.10E+03 SK= 0.13E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163400581204E+04 0.53783E+00 -0.14837E+00 2420 0.884E-01 0.603E-01
RMM: 2 -0.163413409206E+04 -0.12828E+00 -0.39210E-01 2904 0.327E-01 0.161E+00
RMM: 3 -0.163413119133E+04 0.29007E-02 -0.60011E-02 2560 0.140E-01 0.153E+00
RMM: 4 -0.163449242142E+04 -0.36123E+00 -0.50100E-02 2566 0.112E-01 0.394E+00
RMM: 5 -0.163411429522E+04 0.37813E+00 -0.22463E-02 2488 0.860E-02 0.130E+00
RMM: 6 -0.163405948351E+04 0.54812E-01 -0.13642E-02 2514 0.665E-02 0.640E-01
RMM: 7 -0.163404724828E+04 0.12235E-01 -0.62811E-03 2499 0.456E-02 0.302E-01
RMM: 8 -0.163404681028E+04 0.43800E-03 -0.22401E-03 2452 0.298E-02 0.231E-01
RMM: 9 -0.163404673555E+04 0.74731E-04 -0.13250E-03 2449 0.236E-02 0.196E-01
RMM: 10 -0.163404689102E+04 -0.15548E-03 -0.88625E-04 2482 0.184E-02 0.151E-01
RMM: 11 -0.163404773644E+04 -0.84542E-03 -0.70551E-04 2555 0.134E-02 0.177E-01
RMM: 12 -0.163404597319E+04 0.17633E-02 -0.33832E-04 2422 0.100E-02 0.852E-02
RMM: 13 -0.163404579552E+04 0.17767E-03 -0.97236E-05 2261 0.640E-03 0.310E-02
RMM: 14 -0.163404577409E+04 0.21434E-04 -0.31055E-05 1624 0.333E-03 0.170E-02
RMM: 15 -0.163404577172E+04 0.23645E-05 -0.11309E-05 1382 0.206E-03
3979 T= 1546. E= -.14736131E+04 F= -.16340458E+04 E0= -.16340058E+04 EK= 0.57365E+02 SP= 0.10E+03 SK= 0.72E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163349988737E+04 0.54589E+00 -0.14345E+00 2420 0.866E-01 0.569E-01
RMM: 2 -0.163357569291E+04 -0.75806E-01 -0.38144E-01 2910 0.320E-01 0.106E+00
RMM: 3 -0.163371647051E+04 -0.14078E+00 -0.56335E-02 2619 0.132E-01 0.258E+00
RMM: 4 -0.163380825652E+04 -0.91786E-01 -0.40483E-02 2512 0.108E-01 0.262E+00
RMM: 5 -0.163365462133E+04 0.15364E+00 -0.22470E-02 2508 0.826E-02 0.145E+00
RMM: 6 -0.163354405323E+04 0.11057E+00 -0.10933E-02 2498 0.605E-02 0.475E-01
RMM: 7 -0.163354199335E+04 0.20599E-02 -0.48440E-03 2505 0.406E-02 0.332E-01
RMM: 8 -0.163355155539E+04 -0.95620E-02 -0.40757E-03 2564 0.326E-02 0.580E-01
RMM: 9 -0.163354078478E+04 0.10771E-01 -0.22708E-03 2531 0.261E-02 0.222E-01
RMM: 10 -0.163354035125E+04 0.43353E-03 -0.13380E-03 2508 0.225E-02 0.204E-01
RMM: 11 -0.163353970730E+04 0.64395E-03 -0.60885E-04 2445 0.166E-02 0.909E-02
RMM: 12 -0.163353964129E+04 0.66014E-04 -0.21185E-04 2369 0.947E-03 0.620E-02
RMM: 13 -0.163353955482E+04 0.86461E-04 -0.73566E-05 2184 0.541E-03 0.377E-02
RMM: 14 -0.163353951544E+04 0.39389E-04 -0.27736E-05 1626 0.313E-03 0.167E-02
RMM: 15 -0.163353951348E+04 0.19557E-05 -0.10381E-05 1378 0.204E-03
3980 T= 1536. E= -.14736055E+04 F= -.16335395E+04 E0= -.16335024E+04 EK= 0.56990E+02 SP= 0.10E+03 SK= 0.39E-02
Information: wavefunction orthogonal band 1206 0.8842
Information: wavefunction orthogonal band 1210 0.8894
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163313622465E+04 0.40329E+00 -0.14407E+00 2420 0.875E-01 0.606E-01
RMM: 2 -0.163319556610E+04 -0.59341E-01 -0.37181E-01 2901 0.320E-01 0.102E+00
RMM: 3 -0.163344857330E+04 -0.25301E+00 -0.62761E-02 2573 0.141E-01 0.302E+00
RMM: 4 -0.163361218772E+04 -0.16361E+00 -0.50653E-02 2535 0.117E-01 0.386E+00
RMM: 5 -0.163328086332E+04 0.33132E+00 -0.27977E-02 2515 0.946E-02 0.142E+00
RMM: 6 -0.163317737401E+04 0.10349E+00 -0.10845E-02 2490 0.644E-02 0.349E-01
RMM: 7 -0.163317997142E+04 -0.25974E-02 -0.71722E-03 2582 0.435E-02 0.360E-01
RMM: 8 -0.163317559012E+04 0.43813E-02 -0.23182E-03 2445 0.295E-02 0.243E-01
RMM: 9 -0.163317832154E+04 -0.27314E-02 -0.18395E-03 2535 0.234E-02 0.288E-01
RMM: 10 -0.163317906244E+04 -0.74090E-03 -0.18399E-03 2622 0.209E-02 0.296E-01
RMM: 11 -0.163317494561E+04 0.41168E-02 -0.10015E-03 2525 0.191E-02 0.136E-01
RMM: 12 -0.163317468938E+04 0.25623E-03 -0.35065E-04 2425 0.124E-02 0.760E-02
RMM: 13 -0.163317462570E+04 0.63677E-04 -0.10875E-04 2275 0.686E-03 0.465E-02
RMM: 14 -0.163317457942E+04 0.46284E-04 -0.38409E-05 1702 0.378E-03 0.230E-02
RMM: 15 -0.163317457419E+04 0.52251E-05 -0.13430E-05 1400 0.228E-03
3981 T= 1529. E= -.14735997E+04 F= -.16331746E+04 E0= -.16331428E+04 EK= 0.56719E+02 SP= 0.10E+03 SK= 0.20E-02
Information: wavefunction orthogonal band 1208 0.8829
Information: wavefunction orthogonal band 1209 0.8845
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163297124837E+04 0.20333E+00 -0.14797E+00 2420 0.900E-01 0.695E-01
RMM: 2 -0.163329603374E+04 -0.32479E+00 -0.36770E-01 2869 0.324E-01 0.312E+00
RMM: 3 -0.163305281793E+04 0.24322E+00 -0.65000E-02 2560 0.146E-01 0.149E+00
RMM: 4 -0.163332402468E+04 -0.27121E+00 -0.48222E-02 2553 0.117E-01 0.270E+00
RMM: 5 -0.163310553820E+04 0.21849E+00 -0.23647E-02 2500 0.837E-02 0.138E+00
RMM: 6 -0.163301035803E+04 0.95180E-01 -0.10622E-02 2492 0.598E-02 0.372E-01
RMM: 7 -0.163300943829E+04 0.91974E-03 -0.43827E-03 2461 0.410E-02 0.362E-01
RMM: 8 -0.163301097814E+04 -0.15398E-02 -0.27427E-03 2520 0.304E-02 0.308E-01
RMM: 9 -0.163301196036E+04 -0.98222E-03 -0.21870E-03 2564 0.233E-02 0.371E-01
RMM: 10 -0.163300844594E+04 0.35144E-02 -0.16229E-03 2558 0.234E-02 0.178E-01
RMM: 11 -0.163300793983E+04 0.50611E-03 -0.80071E-04 2509 0.165E-02 0.135E-01
RMM: 12 -0.163300735579E+04 0.58403E-03 -0.26886E-04 2345 0.107E-02 0.592E-02
RMM: 13 -0.163300729615E+04 0.59640E-04 -0.74989E-05 2132 0.561E-03 0.269E-02
RMM: 14 -0.163300729179E+04 0.43649E-05 -0.31951E-05 1640 0.326E-03
3982 T= 1526. E= -.14735884E+04 F= -.16330073E+04 E0= -.16329806E+04 EK= 0.56625E+02 SP= 0.10E+03 SK= 0.85E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163307534753E+04 -0.68051E-01 -0.14691E+00 2420 0.906E-01 0.744E-01
RMM: 2 -0.163343737254E+04 -0.36203E+00 -0.36252E-01 2866 0.323E-01 0.327E+00
RMM: 3 -0.163316754523E+04 0.26983E+00 -0.67591E-02 2550 0.148E-01 0.164E+00
RMM: 4 -0.163341587903E+04 -0.24833E+00 -0.63241E-02 2558 0.126E-01 0.209E+00
RMM: 5 -0.163336486506E+04 0.51014E-01 -0.32932E-02 2525 0.928E-02 0.255E+00
RMM: 6 -0.163311288241E+04 0.25198E+00 -0.18495E-02 2525 0.741E-02 0.440E-01
RMM: 7 -0.163311332564E+04 -0.44323E-03 -0.63125E-03 2497 0.489E-02 0.407E-01
RMM: 8 -0.163311451463E+04 -0.11890E-02 -0.28990E-03 2456 0.327E-02 0.361E-01
RMM: 9 -0.163311603426E+04 -0.15196E-02 -0.20960E-03 2521 0.242E-02 0.369E-01
RMM: 10 -0.163311179164E+04 0.42426E-02 -0.18363E-03 2567 0.244E-02 0.213E-01
RMM: 11 -0.163311115615E+04 0.63548E-03 -0.83983E-04 2491 0.182E-02 0.130E-01
RMM: 12 -0.163311075179E+04 0.40436E-03 -0.26513E-04 2379 0.109E-02 0.492E-02
RMM: 13 -0.163311074548E+04 0.63118E-05 -0.96686E-05 2287 0.577E-03
3983 T= 1530. E= -.14735932E+04 F= -.16331107E+04 E0= -.16330878E+04 EK= 0.56760E+02 SP= 0.10E+03 SK= 0.18E-03
Information: wavefunction orthogonal band 1206 0.8918
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163337338941E+04 -0.26264E+00 -0.14290E+00 2420 0.902E-01 0.727E-01
RMM: 2 -0.163344416144E+04 -0.70772E-01 -0.34226E-01 2880 0.315E-01 0.119E+00
RMM: 3 -0.163389626330E+04 -0.45210E+00 -0.74534E-02 2549 0.151E-01 0.421E+00
RMM: 4 -0.163359664719E+04 0.29962E+00 -0.66299E-02 2529 0.133E-01 0.227E+00
RMM: 5 -0.163342597060E+04 0.17068E+00 -0.25206E-02 2474 0.988E-02 0.736E-01
RMM: 6 -0.163352241566E+04 -0.96445E-01 -0.13989E-02 2509 0.601E-02 0.165E+00
RMM: 7 -0.163341028544E+04 0.11213E+00 -0.66734E-03 2518 0.437E-02 0.326E-01
RMM: 8 -0.163341794803E+04 -0.76626E-02 -0.37270E-03 2545 0.329E-02 0.442E-01
RMM: 9 -0.163341213119E+04 0.58168E-02 -0.27019E-03 2559 0.266E-02 0.306E-01
RMM: 10 -0.163340947369E+04 0.26575E-02 -0.15415E-03 2512 0.236E-02 0.205E-01
RMM: 11 -0.163340908259E+04 0.39110E-03 -0.86990E-04 2494 0.187E-02 0.150E-01
RMM: 12 -0.163340870434E+04 0.37825E-03 -0.37856E-04 2419 0.129E-02 0.734E-02
RMM: 13 -0.163340866106E+04 0.43277E-04 -0.12226E-04 2292 0.724E-03 0.579E-02
RMM: 14 -0.163340859132E+04 0.69740E-04 -0.49546E-05 1901 0.443E-03 0.300E-02
RMM: 15 -0.163340858164E+04 0.96789E-05 -0.18105E-05 1455 0.268E-03
3984 T= 1538. E= -.14736070E+04 F= -.16334086E+04 E0= -.16333875E+04 EK= 0.57053E+02 SP= 0.10E+03 SK= 0.27E-04
Information: wavefunction orthogonal band 1210 0.8972
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163366713785E+04 -0.25855E+00 -0.14718E+00 2420 0.912E-01 0.740E-01
RMM: 2 -0.163391244550E+04 -0.24531E+00 -0.35693E-01 2868 0.324E-01 0.251E+00
RMM: 3 -0.163380682578E+04 0.10562E+00 -0.69527E-02 2545 0.149E-01 0.188E+00
RMM: 4 -0.163479829568E+04 -0.99147E+00 -0.90438E-02 2536 0.149E-01 0.568E+00
RMM: 5 -0.163377992977E+04 0.10184E+01 -0.51808E-02 2535 0.124E-01 0.128E+00
RMM: 6 -0.163371513860E+04 0.64791E-01 -0.17688E-02 2494 0.808E-02 0.674E-01
RMM: 7 -0.163370596329E+04 0.91753E-02 -0.61581E-03 2462 0.486E-02 0.396E-01
RMM: 8 -0.163370967274E+04 -0.37094E-02 -0.36391E-03 2531 0.335E-02 0.368E-01
RMM: 9 -0.163370855376E+04 0.11190E-02 -0.28295E-03 2551 0.271E-02 0.333E-01
RMM: 10 -0.163370481052E+04 0.37432E-02 -0.19664E-03 2569 0.234E-02 0.192E-01
RMM: 11 -0.163370361359E+04 0.11969E-02 -0.10102E-03 2511 0.186E-02 0.133E-01
RMM: 12 -0.163370324856E+04 0.36503E-03 -0.34611E-04 2419 0.124E-02 0.770E-02
RMM: 13 -0.163370314444E+04 0.10412E-03 -0.10601E-04 2271 0.703E-03 0.368E-02
RMM: 14 -0.163370314950E+04 -0.50537E-05 -0.44006E-05 1796 0.388E-03
3985 T= 1545. E= -.14736029E+04 F= -.16337031E+04 E0= -.16336827E+04 EK= 0.57325E+02 SP= 0.10E+03 SK= 0.80E-03
Information: wavefunction orthogonal band 1200 0.8815
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163392183359E+04 -0.21869E+00 -0.14894E+00 2420 0.910E-01 0.681E-01
RMM: 2 -0.163396023475E+04 -0.38401E-01 -0.35313E-01 2892 0.322E-01 0.552E-01
RMM: 3 -0.163511331881E+04 -0.11531E+01 -0.10133E-01 2553 0.169E-01 0.670E+00
RMM: 4 -0.163401952965E+04 0.10938E+01 -0.49271E-02 2453 0.134E-01 0.146E+00
RMM: 5 -0.163399218789E+04 0.27342E-01 -0.22407E-02 2491 0.927E-02 0.112E+00
RMM: 6 -0.163402349030E+04 -0.31302E-01 -0.11703E-02 2586 0.524E-02 0.105E+00
RMM: 7 -0.163396148667E+04 0.62004E-01 -0.66179E-03 2509 0.461E-02 0.374E-01
RMM: 8 -0.163396153627E+04 -0.49601E-04 -0.28841E-03 2481 0.320E-02 0.301E-01
RMM: 9 -0.163396597634E+04 -0.44401E-02 -0.19807E-03 2527 0.232E-02 0.353E-01
RMM: 10 -0.163395973835E+04 0.62380E-02 -0.15622E-03 2542 0.211E-02 0.224E-01
RMM: 11 -0.163395886654E+04 0.87181E-03 -0.90804E-04 2507 0.189E-02 0.157E-01
RMM: 12 -0.163395861600E+04 0.25054E-03 -0.38788E-04 2430 0.133E-02 0.916E-02
RMM: 13 -0.163395847400E+04 0.14199E-03 -0.12661E-04 2288 0.741E-03 0.380E-02
RMM: 14 -0.163395845451E+04 0.19492E-04 -0.39259E-05 1718 0.380E-03 0.256E-02
RMM: 15 -0.163395845054E+04 0.39719E-05 -0.18844E-05 1489 0.244E-03
3986 T= 1550. E= -.14735951E+04 F= -.16339585E+04 E0= -.16339381E+04 EK= 0.57518E+02 SP= 0.10E+03 SK= 0.30E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163425460075E+04 -0.29615E+00 -0.14908E+00 2420 0.891E-01 0.634E-01
RMM: 2 -0.163429858482E+04 -0.43984E-01 -0.39507E-01 2931 0.325E-01 0.572E-01
RMM: 3 -0.163495857276E+04 -0.65999E+00 -0.82261E-02 2550 0.157E-01 0.455E+00
RMM: 4 -0.163448648665E+04 0.47209E+00 -0.49122E-02 2492 0.123E-01 0.182E+00
RMM: 5 -0.163451124678E+04 -0.24760E-01 -0.26082E-02 2549 0.884E-02 0.252E+00
RMM: 6 -0.163430309227E+04 0.20815E+00 -0.15452E-02 2516 0.681E-02 0.651E-01
RMM: 7 -0.163429755422E+04 0.55381E-02 -0.66517E-03 2489 0.506E-02 0.356E-01
RMM: 8 -0.163430015081E+04 -0.25966E-02 -0.25745E-03 2479 0.300E-02 0.342E-01
RMM: 9 -0.163429930903E+04 0.84178E-03 -0.21477E-03 2547 0.235E-02 0.337E-01
RMM: 10 -0.163429592428E+04 0.33847E-02 -0.14612E-03 2529 0.226E-02 0.205E-01
RMM: 11 -0.163429561640E+04 0.30789E-03 -0.77969E-04 2482 0.181E-02 0.125E-01
RMM: 12 -0.163429553237E+04 0.84027E-04 -0.34126E-04 2402 0.122E-02 0.937E-02
RMM: 13 -0.163429534948E+04 0.18289E-03 -0.11602E-04 2289 0.722E-03 0.356E-02
RMM: 14 -0.163429534871E+04 0.76729E-06 -0.39162E-05 1717 0.369E-03
3987 T= 1556. E= -.14735906E+04 F= -.16342953E+04 E0= -.16342750E+04 EK= 0.57742E+02 SP= 0.10E+03 SK= 0.71E-02
Information: wavefunction orthogonal band 1207 0.8823
Information: wavefunction orthogonal band 1209 0.8950
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163473316275E+04 -0.43781E+00 -0.13703E+00 2421 0.853E-01 0.645E-01
RMM: 2 -0.163477570863E+04 -0.42546E-01 -0.38266E-01 2948 0.312E-01 0.628E-01
RMM: 3 -0.163554191434E+04 -0.76621E+00 -0.80042E-02 2561 0.154E-01 0.567E+00
RMM: 4 -0.163484115049E+04 0.70076E+00 -0.34955E-02 2463 0.114E-01 0.126E+00
RMM: 5 -0.163482749944E+04 0.13651E-01 -0.14491E-02 2541 0.718E-02 0.111E+00
RMM: 6 -0.163479798839E+04 0.29511E-01 -0.10860E-02 2544 0.536E-02 0.648E-01
RMM: 7 -0.163477735448E+04 0.20634E-01 -0.52056E-03 2483 0.416E-02 0.411E-01
RMM: 8 -0.163477373564E+04 0.36188E-02 -0.22615E-03 2478 0.295E-02 0.246E-01
RMM: 9 -0.163477321030E+04 0.52534E-03 -0.10895E-03 2438 0.217E-02 0.170E-01
RMM: 10 -0.163477614664E+04 -0.29363E-02 -0.13128E-03 2598 0.195E-02 0.315E-01
RMM: 11 -0.163477384575E+04 0.23009E-02 -0.10812E-03 2618 0.168E-02 0.185E-01
RMM: 12 -0.163477280844E+04 0.10373E-02 -0.35050E-04 2378 0.116E-02 0.640E-02
RMM: 13 -0.163477273487E+04 0.73567E-04 -0.92362E-05 2214 0.629E-03 0.257E-02
RMM: 14 -0.163477272644E+04 0.84293E-05 -0.29698E-05 1618 0.302E-03
3988 T= 1564. E= -.14736086E+04 F= -.16347727E+04 E0= -.16347526E+04 EK= 0.58029E+02 SP= 0.10E+03 SK= 0.14E-01
Information: wavefunction orthogonal band 1209 0.8870
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163517783136E+04 -0.40510E+00 -0.13447E+00 2421 0.844E-01 0.606E-01
RMM: 2 -0.163526628554E+04 -0.88454E-01 -0.37289E-01 2928 0.308E-01 0.125E+00
RMM: 3 -0.163538286123E+04 -0.11658E+00 -0.55080E-02 2597 0.131E-01 0.264E+00
RMM: 4 -0.163541217531E+04 -0.29314E-01 -0.43587E-02 2546 0.109E-01 0.182E+00
RMM: 5 -0.163542318696E+04 -0.11012E-01 -0.26158E-02 2521 0.850E-02 0.216E+00
RMM: 6 -0.163522676769E+04 0.19642E+00 -0.15153E-02 2531 0.672E-02 0.637E-01
RMM: 7 -0.163521729921E+04 0.94685E-02 -0.60128E-03 2486 0.477E-02 0.280E-01
RMM: 8 -0.163521796117E+04 -0.66196E-03 -0.23946E-03 2466 0.295E-02 0.274E-01
RMM: 9 -0.163522354074E+04 -0.55796E-02 -0.28720E-03 2621 0.267E-02 0.439E-01
RMM: 10 -0.163521670175E+04 0.68390E-02 -0.17061E-03 2557 0.225E-02 0.209E-01
RMM: 11 -0.163521626480E+04 0.43695E-03 -0.73266E-04 2486 0.171E-02 0.125E-01
RMM: 12 -0.163521601143E+04 0.25336E-03 -0.25089E-04 2335 0.105E-02 0.575E-02
RMM: 13 -0.163521596332E+04 0.48108E-04 -0.80472E-05 2206 0.572E-03 0.296E-02
RMM: 14 -0.163521595582E+04 0.75073E-05 -0.28358E-05 1628 0.311E-03
3989 T= 1569. E= -.14736267E+04 F= -.16352160E+04 E0= -.16351966E+04 EK= 0.58220E+02 SP= 0.10E+03 SK= 0.24E-01
Information: wavefunction orthogonal band 1205 0.8889
Information: wavefunction orthogonal band 1210 0.8841
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163536777576E+04 -0.15181E+00 -0.13128E+00 2420 0.836E-01 0.632E-01
RMM: 2 -0.163545108253E+04 -0.83307E-01 -0.36123E-01 2924 0.304E-01 0.129E+00
RMM: 3 -0.163558410100E+04 -0.13302E+00 -0.56564E-02 2568 0.134E-01 0.262E+00
RMM: 4 -0.163596421488E+04 -0.38011E+00 -0.48889E-02 2511 0.118E-01 0.388E+00
RMM: 5 -0.163543388807E+04 0.53033E+00 -0.26305E-02 2497 0.931E-02 0.925E-01
RMM: 6 -0.163541463782E+04 0.19250E-01 -0.98841E-03 2483 0.640E-02 0.513E-01
RMM: 7 -0.163540977283E+04 0.48650E-02 -0.48882E-03 2511 0.388E-02 0.429E-01
RMM: 8 -0.163540765492E+04 0.21179E-02 -0.26943E-03 2478 0.306E-02 0.310E-01
RMM: 9 -0.163541184027E+04 -0.41854E-02 -0.24414E-03 2576 0.265E-02 0.380E-01
RMM: 10 -0.163540745530E+04 0.43850E-02 -0.19587E-03 2601 0.219E-02 0.221E-01
RMM: 11 -0.163540526975E+04 0.21856E-02 -0.85506E-04 2498 0.176E-02 0.157E-01
RMM: 12 -0.163540474344E+04 0.52630E-03 -0.28450E-04 2338 0.113E-02 0.533E-02
RMM: 13 -0.163540469774E+04 0.45700E-04 -0.75625E-05 2174 0.567E-03 0.231E-02
RMM: 14 -0.163540469516E+04 0.25833E-05 -0.25804E-05 1592 0.295E-03
3990 T= 1566. E= -.14736415E+04 F= -.16354047E+04 E0= -.16353869E+04 EK= 0.58094E+02 SP= 0.10E+03 SK= 0.37E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163511859474E+04 0.28610E+00 -0.13007E+00 2421 0.819E-01 0.591E-01
RMM: 2 -0.163524198159E+04 -0.12339E+00 -0.37978E-01 2921 0.306E-01 0.183E+00
RMM: 3 -0.163522117196E+04 0.20810E-01 -0.51455E-02 2595 0.129E-01 0.160E+00
RMM: 4 -0.163532075393E+04 -0.99582E-01 -0.32216E-02 2600 0.931E-02 0.158E+00
RMM: 5 -0.163524174863E+04 0.79005E-01 -0.15804E-02 2500 0.668E-02 0.161E+00
RMM: 6 -0.163516607768E+04 0.75671E-01 -0.11212E-02 2534 0.578E-02 0.532E-01
RMM: 7 -0.163515947852E+04 0.65992E-02 -0.45301E-03 2479 0.405E-02 0.331E-01
RMM: 8 -0.163516911255E+04 -0.96340E-02 -0.40000E-03 2577 0.314E-02 0.504E-01
RMM: 9 -0.163515804464E+04 0.11068E-01 -0.23973E-03 2557 0.263E-02 0.196E-01
RMM: 10 -0.163515741575E+04 0.62889E-03 -0.10733E-03 2485 0.205E-02 0.189E-01
RMM: 11 -0.163515686668E+04 0.54907E-03 -0.52648E-04 2441 0.150E-02 0.840E-02
RMM: 12 -0.163515678423E+04 0.82451E-04 -0.16749E-04 2298 0.885E-03 0.484E-02
RMM: 13 -0.163515675527E+04 0.28963E-04 -0.55196E-05 1919 0.464E-03 0.233E-02
RMM: 14 -0.163515675188E+04 0.33921E-05 -0.18380E-05 1493 0.260E-03
3991 T= 1549. E= -.14736465E+04 F= -.16351568E+04 E0= -.16351430E+04 EK= 0.57480E+02 SP= 0.10E+03 SK= 0.50E-01
Information: wavefunction orthogonal band 1207 0.8960
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163438133544E+04 0.77542E+00 -0.12879E+00 2421 0.819E-01 0.600E-01
RMM: 2 -0.163452855522E+04 -0.14722E+00 -0.35625E-01 2908 0.307E-01 0.211E+00
RMM: 3 -0.163447708055E+04 0.51475E-01 -0.53827E-02 2596 0.131E-01 0.156E+00
RMM: 4 -0.163447064831E+04 0.64322E-02 -0.28420E-02 2607 0.901E-02 0.100E+00
RMM: 5 -0.163453587252E+04 -0.65224E-01 -0.13974E-02 2505 0.614E-02 0.165E+00
RMM: 6 -0.163442646815E+04 0.10940E+00 -0.11529E-02 2549 0.585E-02 0.597E-01
RMM: 7 -0.163441922625E+04 0.72419E-02 -0.36839E-03 2455 0.376E-02 0.333E-01
RMM: 8 -0.163441835395E+04 0.87230E-03 -0.23357E-03 2513 0.283E-02 0.244E-01
RMM: 9 -0.163442478681E+04 -0.64329E-02 -0.24138E-03 2615 0.251E-02 0.385E-01
RMM: 10 -0.163441795528E+04 0.68315E-02 -0.14105E-03 2561 0.198E-02 0.187E-01
RMM: 11 -0.163441698491E+04 0.97037E-03 -0.69293E-04 2488 0.163E-02 0.126E-01
RMM: 12 -0.163441671776E+04 0.26715E-03 -0.24042E-04 2323 0.105E-02 0.558E-02
RMM: 13 -0.163441666416E+04 0.53599E-04 -0.76815E-05 2175 0.544E-03 0.280E-02
RMM: 14 -0.163441664488E+04 0.19278E-04 -0.25077E-05 1587 0.298E-03 0.169E-02
RMM: 15 -0.163441664053E+04 0.43569E-05 -0.94111E-06 1378 0.188E-03
3992 T= 1519. E= -.14736244E+04 F= -.16344166E+04 E0= -.16344082E+04 EK= 0.56360E+02 SP= 0.10E+03 SK= 0.59E-01
Information: wavefunction orthogonal band 1203 0.8937
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163333658285E+04 0.10801E+01 -0.13450E+00 2420 0.839E-01 0.597E-01
RMM: 2 -0.163339197417E+04 -0.55391E-01 -0.35179E-01 2902 0.312E-01 0.869E-01
RMM: 3 -0.163365795259E+04 -0.26598E+00 -0.59532E-02 2605 0.136E-01 0.318E+00
RMM: 4 -0.163346163728E+04 0.19632E+00 -0.34813E-02 2496 0.106E-01 0.134E+00
RMM: 5 -0.163344078998E+04 0.20847E-01 -0.13488E-02 2500 0.696E-02 0.131E+00
RMM: 6 -0.163337734507E+04 0.63445E-01 -0.58212E-03 2512 0.425E-02 0.504E-01
RMM: 7 -0.163337635252E+04 0.99255E-03 -0.36698E-03 2505 0.367E-02 0.344E-01
RMM: 8 -0.163338481865E+04 -0.84661E-02 -0.39167E-03 2621 0.298E-02 0.525E-01
RMM: 9 -0.163337375974E+04 0.11059E-01 -0.23851E-03 2567 0.265E-02 0.213E-01
RMM: 10 -0.163337317579E+04 0.58395E-03 -0.14813E-03 2568 0.217E-02 0.149E-01
RMM: 11 -0.163337282754E+04 0.34825E-03 -0.69558E-04 2487 0.161E-02 0.123E-01
RMM: 12 -0.163337244467E+04 0.38287E-03 -0.24660E-04 2370 0.103E-02 0.513E-02
RMM: 13 -0.163337239483E+04 0.49839E-04 -0.70389E-05 2147 0.552E-03 0.270E-02
RMM: 14 -0.163337239900E+04 -0.41706E-05 -0.28812E-05 1620 0.304E-03
3993 T= 1481. E= -.14735967E+04 F= -.16333724E+04 E0= -.16333687E+04 EK= 0.54933E+02 SP= 0.10E+03 SK= 0.59E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163231468576E+04 0.10577E+01 -0.13753E+00 2420 0.840E-01 0.573E-01
RMM: 2 -0.163239269017E+04 -0.78004E-01 -0.36953E-01 2911 0.317E-01 0.122E+00
RMM: 3 -0.163248321118E+04 -0.90521E-01 -0.55529E-02 2612 0.132E-01 0.220E+00
RMM: 4 -0.163266696768E+04 -0.18376E+00 -0.35554E-02 2502 0.104E-01 0.303E+00
RMM: 5 -0.163238917991E+04 0.27779E+00 -0.16667E-02 2485 0.773E-02 0.816E-01
RMM: 6 -0.163236014517E+04 0.29035E-01 -0.78339E-03 2516 0.527E-02 0.467E-01
RMM: 7 -0.163235732405E+04 0.28211E-02 -0.38343E-03 2481 0.369E-02 0.401E-01
RMM: 8 -0.163236060643E+04 -0.32824E-02 -0.34306E-03 2567 0.312E-02 0.449E-01
RMM: 9 -0.163235537910E+04 0.52273E-02 -0.24235E-03 2577 0.255E-02 0.264E-01
RMM: 10 -0.163235336864E+04 0.20105E-02 -0.13707E-03 2517 0.223E-02 0.165E-01
RMM: 11 -0.163235328977E+04 0.78868E-04 -0.66342E-04 2471 0.162E-02 0.132E-01
RMM: 12 -0.163235280582E+04 0.48395E-03 -0.24413E-04 2378 0.103E-02 0.484E-02
RMM: 13 -0.163235276489E+04 0.40929E-04 -0.71551E-05 2178 0.540E-03 0.357E-02
RMM: 14 -0.163235273433E+04 0.30560E-04 -0.28460E-05 1628 0.309E-03 0.230E-02
RMM: 15 -0.163235272471E+04 0.96190E-05 -0.10336E-05 1376 0.200E-03
3994 T= 1444. E= -.14735684E+04 F= -.16323527E+04 E0= -.16323539E+04 EK= 0.53558E+02 SP= 0.11E+03 SK= 0.49E-01
Information: wavefunction orthogonal band 1199 0.8933
Information: wavefunction orthogonal band 1206 0.8942
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163170200286E+04 0.65073E+00 -0.13433E+00 2420 0.830E-01 0.548E-01
RMM: 2 -0.163179091463E+04 -0.88912E-01 -0.35490E-01 2909 0.313E-01 0.126E+00
RMM: 3 -0.163184764608E+04 -0.56731E-01 -0.52435E-02 2625 0.129E-01 0.207E+00
RMM: 4 -0.163182704113E+04 0.20605E-01 -0.33253E-02 2559 0.972E-02 0.126E+00
RMM: 5 -0.163176626150E+04 0.60780E-01 -0.13324E-02 2464 0.685E-02 0.847E-01
RMM: 6 -0.163176707050E+04 -0.80901E-03 -0.66244E-03 2534 0.425E-02 0.894E-01
RMM: 7 -0.163174043857E+04 0.26632E-01 -0.40770E-03 2537 0.351E-02 0.295E-01
RMM: 8 -0.163175133267E+04 -0.10894E-01 -0.44180E-03 2639 0.328E-02 0.569E-01
RMM: 9 -0.163173967207E+04 0.11661E-01 -0.29790E-03 2602 0.286E-02 0.236E-01
RMM: 10 -0.163173844938E+04 0.12227E-02 -0.13866E-03 2508 0.227E-02 0.184E-01
RMM: 11 -0.163173822751E+04 0.22187E-03 -0.73460E-04 2484 0.169E-02 0.118E-01
RMM: 12 -0.163173787002E+04 0.35749E-03 -0.23019E-04 2376 0.100E-02 0.486E-02
RMM: 13 -0.163173782303E+04 0.46991E-04 -0.70964E-05 2159 0.530E-03 0.319E-02
RMM: 14 -0.163173779398E+04 0.29052E-04 -0.28133E-05 1627 0.312E-03 0.181E-02
RMM: 15 -0.163173778915E+04 0.48269E-05 -0.10052E-05 1381 0.200E-03
3995 T= 1419. E= -.14735479E+04 F= -.16317378E+04 E0= -.16317456E+04 EK= 0.52637E+02 SP= 0.11E+03 SK= 0.34E-01
Information: wavefunction orthogonal band 1208 0.8986
Information: wavefunction orthogonal band 1210 0.8717
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163181030770E+04 -0.72514E-01 -0.12916E+00 2420 0.818E-01 0.566E-01
RMM: 2 -0.163201037553E+04 -0.20007E+00 -0.33503E-01 2909 0.307E-01 0.228E+00
RMM: 3 -0.163187300751E+04 0.13737E+00 -0.51183E-02 2598 0.129E-01 0.121E+00
RMM: 4 -0.163198563927E+04 -0.11263E+00 -0.38976E-02 2575 0.102E-01 0.165E+00
RMM: 5 -0.163201789337E+04 -0.32254E-01 -0.21884E-02 2513 0.786E-02 0.196E+00
RMM: 6 -0.163184789924E+04 0.16999E+00 -0.98425E-03 2500 0.570E-02 0.449E-01
RMM: 7 -0.163184570817E+04 0.21911E-02 -0.54003E-03 2545 0.411E-02 0.315E-01
RMM: 8 -0.163185887024E+04 -0.13162E-01 -0.53737E-03 2613 0.366E-02 0.621E-01
RMM: 9 -0.163184409560E+04 0.14775E-01 -0.30393E-03 2546 0.301E-02 0.226E-01
RMM: 10 -0.163184316925E+04 0.92635E-03 -0.12734E-03 2484 0.221E-02 0.156E-01
RMM: 11 -0.163184291281E+04 0.25644E-03 -0.56401E-04 2447 0.153E-02 0.905E-02
RMM: 12 -0.163184275503E+04 0.15778E-03 -0.17653E-04 2313 0.878E-03 0.431E-02
RMM: 13 -0.163184273501E+04 0.20021E-04 -0.70541E-05 2101 0.478E-03 0.261E-02
RMM: 14 -0.163184271958E+04 0.15426E-04 -0.26130E-05 1608 0.289E-03 0.158E-02
RMM: 15 -0.163184271446E+04 0.51245E-05 -0.92593E-06 1382 0.187E-03
3996 T= 1415. E= -.14735447E+04 F= -.16318427E+04 E0= -.16318579E+04 EK= 0.52493E+02 SP= 0.11E+03 SK= 0.19E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163269686994E+04 -0.85415E+00 -0.12352E+00 2420 0.797E-01 0.559E-01
RMM: 2 -0.163276860411E+04 -0.71734E-01 -0.31692E-01 2913 0.298E-01 0.109E+00
RMM: 3 -0.163285002741E+04 -0.81423E-01 -0.49413E-02 2628 0.125E-01 0.214E+00
RMM: 4 -0.163287876887E+04 -0.28741E-01 -0.32725E-02 2520 0.995E-02 0.175E+00
RMM: 5 -0.163285755996E+04 0.21209E-01 -0.18067E-02 2510 0.744E-02 0.177E+00
RMM: 6 -0.163273140393E+04 0.12616E+00 -0.87666E-03 2500 0.549E-02 0.328E-01
RMM: 7 -0.163273257758E+04 -0.11737E-02 -0.42056E-03 2503 0.385E-02 0.380E-01
RMM: 8 -0.163273221163E+04 0.36596E-03 -0.22989E-03 2493 0.282E-02 0.298E-01
RMM: 9 -0.163273322120E+04 -0.10096E-02 -0.20783E-03 2579 0.229E-02 0.277E-01
RMM: 10 -0.163272973749E+04 0.34837E-02 -0.14771E-03 2584 0.202E-02 0.174E-01
RMM: 11 -0.163272912429E+04 0.61320E-03 -0.54103E-04 2466 0.150E-02 0.994E-02
RMM: 12 -0.163272891320E+04 0.21109E-03 -0.19595E-04 2319 0.916E-03 0.527E-02
RMM: 13 -0.163272886806E+04 0.45140E-04 -0.62886E-05 2059 0.504E-03 0.236E-02
RMM: 14 -0.163272885906E+04 0.89961E-05 -0.24048E-05 1569 0.280E-03
3997 T= 1434. E= -.14735621E+04 F= -.16327289E+04 E0= -.16327491E+04 EK= 0.53182E+02 SP= 0.11E+03 SK= 0.92E-02
Information: wavefunction orthogonal band 1206 0.8749
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163407097988E+04 -0.13421E+01 -0.11968E+00 2421 0.791E-01 0.593E-01
RMM: 2 -0.163411194449E+04 -0.40965E-01 -0.31088E-01 2912 0.293E-01 0.646E-01
RMM: 3 -0.163454624234E+04 -0.43430E+00 -0.65442E-02 2545 0.141E-01 0.363E+00
RMM: 4 -0.163423825776E+04 0.30798E+00 -0.41833E-02 2506 0.114E-01 0.240E+00
RMM: 5 -0.163429567972E+04 -0.57422E-01 -0.26366E-02 2524 0.916E-02 0.189E+00
RMM: 6 -0.163410792870E+04 0.18775E+00 -0.10037E-02 2477 0.590E-02 0.420E-01
RMM: 7 -0.163411492170E+04 -0.69930E-02 -0.64286E-03 2537 0.445E-02 0.494E-01
RMM: 8 -0.163410943957E+04 0.54821E-02 -0.40978E-03 2545 0.331E-02 0.413E-01
RMM: 9 -0.163410359587E+04 0.58437E-02 -0.18904E-03 2499 0.253E-02 0.189E-01
RMM: 10 -0.163410312517E+04 0.47070E-03 -0.88001E-04 2447 0.191E-02 0.135E-01
RMM: 11 -0.163410291779E+04 0.20738E-03 -0.45491E-04 2430 0.143E-02 0.823E-02
RMM: 12 -0.163410280295E+04 0.11484E-03 -0.15336E-04 2311 0.847E-03 0.460E-02
RMM: 13 -0.163410277929E+04 0.23660E-04 -0.58482E-05 1919 0.452E-03 0.225E-02
RMM: 14 -0.163410277393E+04 0.53587E-05 -0.18118E-05 1458 0.260E-03
3998 T= 1466. E= -.14736017E+04 F= -.16341028E+04 E0= -.16341233E+04 EK= 0.54392E+02 SP= 0.11E+03 SK= 0.47E-02
Information: wavefunction orthogonal band 1209 0.8610
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163544604015E+04 -0.13433E+01 -0.12482E+00 2420 0.808E-01 0.622E-01
RMM: 2 -0.163551283871E+04 -0.66799E-01 -0.31810E-01 2885 0.298E-01 0.114E+00
RMM: 3 -0.163565887337E+04 -0.14603E+00 -0.55200E-02 2615 0.130E-01 0.259E+00
RMM: 4 -0.163552042101E+04 0.13845E+00 -0.21548E-02 2480 0.913E-02 0.995E-01
RMM: 5 -0.163552362280E+04 -0.32018E-02 -0.10031E-02 2517 0.583E-02 0.106E+00
RMM: 6 -0.163549335495E+04 0.30268E-01 -0.58089E-03 2519 0.407E-02 0.558E-01
RMM: 7 -0.163548090104E+04 0.12454E-01 -0.33969E-03 2489 0.356E-02 0.342E-01
RMM: 8 -0.163548069948E+04 0.20156E-03 -0.16728E-03 2463 0.257E-02 0.273E-01
RMM: 9 -0.163548425207E+04 -0.35526E-02 -0.21794E-03 2639 0.242E-02 0.359E-01
RMM: 10 -0.163547990603E+04 0.43460E-02 -0.16279E-03 2613 0.211E-02 0.181E-01
RMM: 11 -0.163547916186E+04 0.74417E-03 -0.58758E-04 2470 0.151E-02 0.988E-02
RMM: 12 -0.163547888828E+04 0.27358E-03 -0.17829E-04 2313 0.860E-03 0.462E-02
RMM: 13 -0.163547883847E+04 0.49807E-04 -0.52083E-05 1942 0.460E-03 0.246E-02
RMM: 14 -0.163547882634E+04 0.12135E-04 -0.17968E-05 1472 0.248E-03 0.134E-02
RMM: 15 -0.163547882504E+04 0.12919E-05 -0.75643E-06 1376 0.161E-03
3999 T= 1500. E= -.14736311E+04 F= -.16354788E+04 E0= -.16354950E+04 EK= 0.55642E+02 SP= 0.11E+03 SK= 0.35E-02
Information: wavefunction orthogonal band 1210 0.8728
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163641968675E+04 -0.94086E+00 -0.12928E+00 2422 0.814E-01 0.624E-01
RMM: 2 -0.163661099193E+04 -0.19131E+00 -0.33905E-01 2875 0.307E-01 0.216E+00
RMM: 3 -0.163650364073E+04 0.10735E+00 -0.56604E-02 2603 0.134E-01 0.151E+00
RMM: 4 -0.163681572956E+04 -0.31209E+00 -0.49386E-02 2525 0.117E-01 0.287E+00
RMM: 5 -0.163660329679E+04 0.21243E+00 -0.30151E-02 2536 0.934E-02 0.168E+00
RMM: 6 -0.163645700688E+04 0.14629E+00 -0.12641E-02 2491 0.673E-02 0.362E-01
RMM: 7 -0.163645747476E+04 -0.46788E-03 -0.54879E-03 2533 0.430E-02 0.363E-01
RMM: 8 -0.163646440257E+04 -0.69278E-02 -0.41667E-03 2558 0.335E-02 0.468E-01
RMM: 9 -0.163645582543E+04 0.85771E-02 -0.22991E-03 2529 0.260E-02 0.258E-01
RMM: 10 -0.163645532448E+04 0.50096E-03 -0.13641E-03 2524 0.216E-02 0.199E-01
RMM: 11 -0.163645443973E+04 0.88474E-03 -0.53021E-04 2440 0.153E-02 0.819E-02
RMM: 12 -0.163645435314E+04 0.86596E-04 -0.17385E-04 2300 0.870E-03 0.527E-02
RMM: 13 -0.163645431920E+04 0.33936E-04 -0.59417E-05 2026 0.481E-03 0.274E-02
RMM: 14 -0.163645430759E+04 0.11614E-04 -0.26177E-05 1599 0.294E-03 0.171E-02
RMM: 15 -0.163645430054E+04 0.70496E-05 -0.10311E-05 1380 0.193E-03
4000 T= 1523. E= -.14736462E+04 F= -.16364543E+04 E0= -.16364639E+04 EK= 0.56504E+02 SP= 0.11E+03 SK= 0.43E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163676253930E+04 -0.30823E+00 -0.13384E+00 2423 0.820E-01 0.584E-01
RMM: 2 -0.163685784967E+04 -0.95310E-01 -0.35062E-01 2906 0.311E-01 0.140E+00
RMM: 3 -0.163690019047E+04 -0.42341E-01 -0.55245E-02 2650 0.131E-01 0.200E+00
RMM: 4 -0.163706198119E+04 -0.16179E+00 -0.35400E-02 2505 0.105E-01 0.256E+00
RMM: 5 -0.163685412439E+04 0.20786E+00 -0.17554E-02 2494 0.771E-02 0.106E+00
RMM: 6 -0.163680462521E+04 0.49499E-01 -0.77460E-03 2495 0.530E-02 0.361E-01
RMM: 7 -0.163680361680E+04 0.10084E-02 -0.43932E-03 2537 0.359E-02 0.343E-01
RMM: 8 -0.163680767457E+04 -0.40578E-02 -0.34937E-03 2566 0.298E-02 0.446E-01
RMM: 9 -0.163680041733E+04 0.72572E-02 -0.20166E-03 2532 0.242E-02 0.237E-01
RMM: 10 -0.163679964933E+04 0.76800E-03 -0.11511E-03 2512 0.209E-02 0.175E-01
RMM: 11 -0.163679928234E+04 0.36699E-03 -0.52354E-04 2455 0.151E-02 0.107E-01
RMM: 12 -0.163679912826E+04 0.15407E-03 -0.17382E-04 2317 0.892E-03 0.402E-02
RMM: 13 -0.163679912384E+04 0.44252E-05 -0.60212E-05 2024 0.461E-03
4001 T= 1529. E= -.14736435E+04 F= -.16367991E+04 E0= -.16368026E+04 EK= 0.56731E+02 SP= 0.11E+03 SK= 0.64E-02
Information: wavefunction orthogonal band 1207 0.8998
Information: wavefunction orthogonal band 1209 0.8889
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163652820898E+04 0.27092E+00 -0.13318E+00 2420 0.836E-01 0.604E-01
RMM: 2 -0.163658839672E+04 -0.60188E-01 -0.32900E-01 2902 0.311E-01 0.104E+00
RMM: 3 -0.163679522177E+04 -0.20683E+00 -0.57964E-02 2614 0.134E-01 0.282E+00
RMM: 4 -0.163681294728E+04 -0.17726E-01 -0.37415E-02 2548 0.105E-01 0.222E+00
RMM: 5 -0.163659427926E+04 0.21867E+00 -0.14275E-02 2480 0.714E-02 0.105E+00
RMM: 6 -0.163656718501E+04 0.27094E-01 -0.91156E-03 2524 0.532E-02 0.456E-01
RMM: 7 -0.163656591396E+04 0.12711E-02 -0.44431E-03 2507 0.382E-02 0.394E-01
RMM: 8 -0.163656277088E+04 0.31431E-02 -0.17346E-03 2430 0.267E-02 0.229E-01
RMM: 9 -0.163656375426E+04 -0.98338E-03 -0.13516E-03 2508 0.227E-02 0.255E-01
RMM: 10 -0.163656762560E+04 -0.38713E-02 -0.17024E-03 2666 0.198E-02 0.301E-01
RMM: 11 -0.163656233522E+04 0.52904E-02 -0.93418E-04 2555 0.172E-02 0.118E-01
RMM: 12 -0.163656207645E+04 0.25877E-03 -0.28972E-04 2384 0.110E-02 0.499E-02
RMM: 13 -0.163656206045E+04 0.15993E-04 -0.77931E-05 2192 0.547E-03 0.319E-02
RMM: 14 -0.163656204023E+04 0.20222E-04 -0.40081E-05 1722 0.315E-03 0.196E-02
RMM: 15 -0.163656202911E+04 0.11118E-04 -0.11106E-05 1383 0.207E-03 0.126E-02
RMM: 16 -0.163656202688E+04 0.22339E-05 -0.49710E-06 1373 0.143E-03
4002 T= 1520. E= -.14736185E+04 F= -.16365620E+04 E0= -.16365620E+04 EK= 0.56371E+02 SP= 0.11E+03 SK= 0.87E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163599823753E+04 0.56379E+00 -0.13818E+00 2420 0.846E-01 0.604E-01
RMM: 2 -0.163622177063E+04 -0.22353E+00 -0.35633E-01 2899 0.320E-01 0.261E+00
RMM: 3 -0.163607001207E+04 0.15176E+00 -0.57923E-02 2590 0.138E-01 0.134E+00
RMM: 4 -0.163614564366E+04 -0.75632E-01 -0.32498E-02 2533 0.103E-01 0.179E+00
RMM: 5 -0.163613975003E+04 0.58936E-02 -0.16341E-02 2489 0.720E-02 0.140E+00
RMM: 6 -0.163603866663E+04 0.10108E+00 -0.71321E-03 2490 0.499E-02 0.372E-01
RMM: 7 -0.163604154523E+04 -0.28786E-02 -0.46372E-03 2537 0.373E-02 0.410E-01
RMM: 8 -0.163604701074E+04 -0.54655E-02 -0.44299E-03 2610 0.334E-02 0.571E-01
RMM: 9 -0.163603523545E+04 0.11775E-01 -0.29305E-03 2588 0.293E-02 0.203E-01
RMM: 10 -0.163603494574E+04 0.28972E-03 -0.11723E-03 2472 0.219E-02 0.190E-01
RMM: 11 -0.163603442663E+04 0.51911E-03 -0.57357E-04 2457 0.153E-02 0.117E-01
RMM: 12 -0.163603413892E+04 0.28772E-03 -0.17828E-04 2312 0.905E-03 0.392E-02
RMM: 13 -0.163603411728E+04 0.21633E-04 -0.57141E-05 1954 0.442E-03 0.259E-02
RMM: 14 -0.163603410021E+04 0.17073E-04 -0.21066E-05 1505 0.273E-03 0.174E-02
RMM: 15 -0.163603409561E+04 0.45961E-05 -0.87809E-06 1378 0.185E-03
4003 T= 1501. E= -.14736024E+04 F= -.16360341E+04 E0= -.16360345E+04 EK= 0.55695E+02 SP= 0.11E+03 SK= 0.98E-02
Information: wavefunction orthogonal band 1206 0.8697
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163539514163E+04 0.63896E+00 -0.13227E+00 2421 0.821E-01 0.561E-01
RMM: 2 -0.163566057539E+04 -0.26543E+00 -0.36090E-01 2903 0.316E-01 0.285E+00
RMM: 3 -0.163545767597E+04 0.20290E+00 -0.58018E-02 2574 0.138E-01 0.116E+00
RMM: 4 -0.163574222739E+04 -0.28455E+00 -0.45840E-02 2558 0.112E-01 0.274E+00
RMM: 5 -0.163552180955E+04 0.22042E+00 -0.23379E-02 2518 0.836E-02 0.117E+00
RMM: 6 -0.163543597190E+04 0.85838E-01 -0.96698E-03 2485 0.580E-02 0.367E-01
RMM: 7 -0.163543795652E+04 -0.19846E-02 -0.60505E-03 2600 0.388E-02 0.361E-01
RMM: 8 -0.163544169038E+04 -0.37339E-02 -0.41757E-03 2563 0.326E-02 0.544E-01
RMM: 9 -0.163543241213E+04 0.92782E-02 -0.21473E-03 2505 0.271E-02 0.212E-01
RMM: 10 -0.163543215336E+04 0.25877E-03 -0.11488E-03 2492 0.207E-02 0.173E-01
RMM: 11 -0.163543180112E+04 0.35225E-03 -0.49849E-04 2430 0.149E-02 0.933E-02
RMM: 12 -0.163543165268E+04 0.14844E-03 -0.15298E-04 2303 0.856E-03 0.402E-02
RMM: 13 -0.163543163020E+04 0.22480E-04 -0.46162E-05 1786 0.431E-03 0.204E-02
RMM: 14 -0.163543162476E+04 0.54354E-05 -0.15623E-05 1426 0.242E-03
4004 T= 1481. E= -.14735902E+04 F= -.16354316E+04 E0= -.16354356E+04 EK= 0.54941E+02 SP= 0.11E+03 SK= 0.88E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163480663158E+04 0.62500E+00 -0.13411E+00 2422 0.817E-01 0.562E-01
RMM: 2 -0.163502480718E+04 -0.21818E+00 -0.37796E-01 2913 0.317E-01 0.242E+00
RMM: 3 -0.163487446955E+04 0.15034E+00 -0.57094E-02 2572 0.136E-01 0.118E+00
RMM: 4 -0.163548686354E+04 -0.61239E+00 -0.54223E-02 2542 0.118E-01 0.417E+00
RMM: 5 -0.163486361353E+04 0.62325E+00 -0.28280E-02 2507 0.972E-02 0.675E-01
RMM: 6 -0.163485384007E+04 0.97735E-02 -0.88161E-03 2505 0.600E-02 0.430E-01
RMM: 7 -0.163484801962E+04 0.58205E-02 -0.47591E-03 2503 0.384E-02 0.324E-01
RMM: 8 -0.163484952739E+04 -0.15078E-02 -0.26794E-03 2525 0.285E-02 0.302E-01
RMM: 9 -0.163484718164E+04 0.23458E-02 -0.16804E-03 2528 0.213E-02 0.276E-01
RMM: 10 -0.163484535268E+04 0.18290E-02 -0.10278E-03 2506 0.191E-02 0.170E-01
RMM: 11 -0.163484507845E+04 0.27423E-03 -0.48054E-04 2450 0.141E-02 0.111E-01
RMM: 12 -0.163484487062E+04 0.20783E-03 -0.17266E-04 2306 0.871E-03 0.528E-02
RMM: 13 -0.163484482598E+04 0.44639E-04 -0.59077E-05 2006 0.479E-03 0.272E-02
RMM: 14 -0.163484481707E+04 0.89143E-05 -0.24495E-05 1585 0.279E-03
4005 T= 1462. E= -.14735762E+04 F= -.16348448E+04 E0= -.16348530E+04 EK= 0.54224E+02 SP= 0.11E+03 SK= 0.61E-02
Information: wavefunction orthogonal band 1208 0.8875
Information: wavefunction orthogonal band 1210 0.8948
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163433618395E+04 0.50864E+00 -0.13790E+00 2422 0.817E-01 0.575E-01
RMM: 2 -0.163438802101E+04 -0.51837E-01 -0.38915E-01 2947 0.314E-01 0.667E-01
RMM: 3 -0.163468917875E+04 -0.30116E+00 -0.64071E-02 2577 0.139E-01 0.295E+00
RMM: 4 -0.163466004076E+04 0.29138E-01 -0.33390E-02 2484 0.106E-01 0.308E+00
RMM: 5 -0.163438555363E+04 0.27449E+00 -0.13868E-02 2483 0.746E-02 0.577E-01
RMM: 6 -0.163438353456E+04 0.20191E-02 -0.79480E-03 2528 0.522E-02 0.411E-01
RMM: 7 -0.163438390256E+04 -0.36799E-03 -0.42300E-03 2534 0.341E-02 0.403E-01
RMM: 8 -0.163437792891E+04 0.59736E-02 -0.19394E-03 2483 0.257E-02 0.215E-01
RMM: 9 -0.163437895446E+04 -0.10255E-02 -0.12774E-03 2515 0.208E-02 0.255E-01
RMM: 10 -0.163437907407E+04 -0.11962E-03 -0.13461E-03 2629 0.185E-02 0.242E-01
RMM: 11 -0.163437708821E+04 0.19859E-02 -0.87459E-04 2582 0.158E-02 0.133E-01
RMM: 12 -0.163437658435E+04 0.50385E-03 -0.24560E-04 2350 0.102E-02 0.543E-02
RMM: 13 -0.163437653289E+04 0.51463E-04 -0.67181E-05 2086 0.537E-03 0.273E-02
RMM: 14 -0.163437652140E+04 0.11488E-04 -0.24449E-05 1577 0.281E-03 0.186E-02
RMM: 15 -0.163437651170E+04 0.97068E-05 -0.77908E-06 1373 0.171E-03
4006 T= 1447. E= -.14735569E+04 F= -.16343765E+04 E0= -.16343862E+04 EK= 0.53666E+02 SP= 0.11E+03 SK= 0.28E-02
Information: wavefunction orthogonal band 1199 0.8847
Information: wavefunction orthogonal band 1203 0.8988
Information: wavefunction orthogonal band 1209 0.8994
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163419263773E+04 0.18388E+00 -0.12681E+00 2420 0.788E-01 0.562E-01
RMM: 2 -0.163424112397E+04 -0.48486E-01 -0.36196E-01 2956 0.301E-01 0.610E-01
RMM: 3 -0.163460770869E+04 -0.36658E+00 -0.60243E-02 2608 0.133E-01 0.376E+00
RMM: 4 -0.163433837454E+04 0.26933E+00 -0.38960E-02 2503 0.112E-01 0.161E+00
RMM: 5 -0.163427701949E+04 0.61355E-01 -0.15574E-02 2476 0.788E-02 0.104E+00
RMM: 6 -0.163424963185E+04 0.27388E-01 -0.71006E-03 2566 0.442E-02 0.702E-01
RMM: 7 -0.163423134621E+04 0.18286E-01 -0.42983E-03 2505 0.385E-02 0.278E-01
RMM: 8 -0.163423083218E+04 0.51403E-03 -0.15443E-03 2429 0.254E-02 0.220E-01
RMM: 9 -0.163423117834E+04 -0.34616E-03 -0.11724E-03 2496 0.209E-02 0.250E-01
RMM: 10 -0.163423161654E+04 -0.43820E-03 -0.11106E-03 2589 0.187E-02 0.227E-01
RMM: 11 -0.163423144257E+04 0.17397E-03 -0.94602E-04 2626 0.153E-02 0.165E-01
RMM: 12 -0.163422994502E+04 0.14975E-02 -0.34879E-04 2431 0.106E-02 0.566E-02
RMM: 13 -0.163422984677E+04 0.98256E-04 -0.71701E-05 2103 0.568E-03 0.193E-02
RMM: 14 -0.163422984290E+04 0.38665E-05 -0.23338E-05 1585 0.268E-03
4007 T= 1441. E= -.14735478E+04 F= -.16342298E+04 E0= -.16342377E+04 EK= 0.53468E+02 SP= 0.11E+03 SK= 0.48E-03
Information: wavefunction orthogonal band 1206 0.8990
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163452636519E+04 -0.29652E+00 -0.11282E+00 2421 0.756E-01 0.556E-01
RMM: 2 -0.163457970761E+04 -0.53342E-01 -0.31580E-01 2931 0.283E-01 0.927E-01
RMM: 3 -0.163471277326E+04 -0.13307E+00 -0.46951E-02 2622 0.120E-01 0.251E+00
RMM: 4 -0.163462404440E+04 0.88729E-01 -0.23137E-02 2500 0.900E-02 0.120E+00
RMM: 5 -0.163462665726E+04 -0.26129E-02 -0.11125E-02 2511 0.608E-02 0.124E+00
RMM: 6 -0.163456766942E+04 0.58988E-01 -0.62772E-03 2506 0.438E-02 0.489E-01
RMM: 7 -0.163456078514E+04 0.68843E-02 -0.30242E-03 2485 0.342E-02 0.330E-01
RMM: 8 -0.163456547688E+04 -0.46917E-02 -0.26321E-03 2562 0.272E-02 0.373E-01
RMM: 9 -0.163456092623E+04 0.45507E-02 -0.20603E-03 2593 0.233E-02 0.283E-01
RMM: 10 -0.163455920688E+04 0.17193E-02 -0.11755E-03 2523 0.210E-02 0.154E-01
RMM: 11 -0.163455888821E+04 0.31867E-03 -0.53577E-04 2475 0.144E-02 0.996E-02
RMM: 12 -0.163455864534E+04 0.24287E-03 -0.15862E-04 2304 0.841E-03 0.460E-02
RMM: 13 -0.163455861974E+04 0.25602E-04 -0.50899E-05 1900 0.434E-03 0.308E-02
RMM: 14 -0.163455859387E+04 0.25869E-04 -0.15464E-05 1432 0.244E-03 0.128E-02
RMM: 15 -0.163455859067E+04 0.31968E-05 -0.63565E-06 1345 0.152E-03
4008 T= 1450. E= -.14735543E+04 F= -.16345586E+04 E0= -.16345637E+04 EK= 0.53781E+02 SP= 0.11E+03 SK= 0.68E-04
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163528251326E+04 -0.72392E+00 -0.11237E+00 2424 0.746E-01 0.546E-01
RMM: 2 -0.163532698578E+04 -0.44473E-01 -0.32610E-01 2943 0.281E-01 0.812E-01
RMM: 3 -0.163555469569E+04 -0.22771E+00 -0.49443E-02 2584 0.124E-01 0.307E+00
RMM: 4 -0.163543667305E+04 0.11802E+00 -0.22241E-02 2503 0.880E-02 0.166E+00
RMM: 5 -0.163532501607E+04 0.11166E+00 -0.82819E-03 2492 0.584E-02 0.496E-01
RMM: 6 -0.163532985549E+04 -0.48394E-02 -0.67071E-03 2582 0.422E-02 0.538E-01
RMM: 7 -0.163531814600E+04 0.11709E-01 -0.32252E-03 2498 0.319E-02 0.313E-01
RMM: 8 -0.163531642322E+04 0.17228E-02 -0.14630E-03 2481 0.233E-02 0.185E-01
RMM: 9 -0.163531891304E+04 -0.24898E-02 -0.14848E-03 2585 0.210E-02 0.270E-01
RMM: 10 -0.163531757960E+04 0.13334E-02 -0.13075E-03 2622 0.181E-02 0.246E-01
RMM: 11 -0.163531587043E+04 0.17092E-02 -0.60741E-04 2499 0.150E-02 0.834E-02
RMM: 12 -0.163531572524E+04 0.14519E-03 -0.14934E-04 2318 0.795E-03 0.424E-02
RMM: 13 -0.163531566889E+04 0.56347E-04 -0.44024E-05 1740 0.397E-03 0.170E-02
RMM: 14 -0.163531566910E+04 -0.21062E-06 -0.12913E-05 1397 0.219E-03
4009 T= 1470. E= -.14735826E+04 F= -.16353157E+04 E0= -.16353186E+04 EK= 0.54546E+02 SP= 0.11E+03 SK= 0.92E-03
Information: wavefunction orthogonal band 1208 0.8940
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163618255955E+04 -0.86689E+00 -0.11597E+00 2420 0.759E-01 0.560E-01
RMM: 2 -0.163631063911E+04 -0.12808E+00 -0.35067E-01 2939 0.289E-01 0.160E+00
RMM: 3 -0.163628440734E+04 0.26232E-01 -0.49816E-02 2589 0.125E-01 0.150E+00
RMM: 4 -0.163679135682E+04 -0.50695E+00 -0.47279E-02 2601 0.103E-01 0.357E+00
RMM: 5 -0.163629210770E+04 0.49925E+00 -0.30584E-02 2532 0.951E-02 0.150E+00
RMM: 6 -0.163622146266E+04 0.70645E-01 -0.14521E-02 2522 0.711E-02 0.442E-01
RMM: 7 -0.163622214157E+04 -0.67891E-03 -0.55467E-03 2560 0.405E-02 0.358E-01
RMM: 8 -0.163622872911E+04 -0.65875E-02 -0.39835E-03 2558 0.315E-02 0.496E-01
RMM: 9 -0.163621828149E+04 0.10448E-01 -0.19355E-03 2498 0.248E-02 0.180E-01
RMM: 10 -0.163621805775E+04 0.22374E-03 -0.84410E-04 2437 0.189E-02 0.145E-01
RMM: 11 -0.163621782399E+04 0.23376E-03 -0.42975E-04 2442 0.136E-02 0.955E-02
RMM: 12 -0.163621769795E+04 0.12604E-03 -0.16431E-04 2310 0.863E-03 0.442E-02
RMM: 13 -0.163621765865E+04 0.39306E-04 -0.57343E-05 1916 0.470E-03 0.224E-02
RMM: 14 -0.163621765748E+04 0.11628E-05 -0.20593E-05 1516 0.267E-03
4010 T= 1495. E= -.14736190E+04 F= -.16362177E+04 E0= -.16362183E+04 EK= 0.55475E+02 SP= 0.11E+03 SK= 0.16E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163686580661E+04 -0.64815E+00 -0.12781E+00 2421 0.796E-01 0.618E-01
RMM: 2 -0.163697601105E+04 -0.11020E+00 -0.37273E-01 2946 0.303E-01 0.138E+00
RMM: 3 -0.163701890609E+04 -0.42895E-01 -0.55762E-02 2563 0.133E-01 0.180E+00
RMM: 4 -0.163751969485E+04 -0.50079E+00 -0.47443E-02 2573 0.109E-01 0.408E+00
RMM: 5 -0.163692608190E+04 0.59361E+00 -0.22809E-02 2487 0.888E-02 0.933E-01
RMM: 6 -0.163691535434E+04 0.10728E-01 -0.12650E-02 2536 0.643E-02 0.518E-01
RMM: 7 -0.163690637010E+04 0.89842E-02 -0.50633E-03 2490 0.410E-02 0.352E-01
RMM: 8 -0.163690393589E+04 0.24342E-02 -0.18205E-03 2427 0.272E-02 0.196E-01
RMM: 9 -0.163690527964E+04 -0.13437E-02 -0.13649E-03 2515 0.218E-02 0.216E-01
RMM: 10 -0.163690717833E+04 -0.18987E-02 -0.16555E-03 2670 0.195E-02 0.320E-01
RMM: 11 -0.163690366114E+04 0.35172E-02 -0.93666E-04 2562 0.167E-02 0.112E-01
RMM: 12 -0.163690348109E+04 0.18005E-03 -0.30989E-04 2381 0.108E-02 0.748E-02
RMM: 13 -0.163690332942E+04 0.15167E-03 -0.93356E-05 2235 0.610E-03 0.409E-02
RMM: 14 -0.163690329077E+04 0.38648E-04 -0.30411E-05 1632 0.339E-03 0.167E-02
RMM: 15 -0.163690328758E+04 0.31993E-05 -0.11233E-05 1381 0.209E-03
4011 T= 1515. E= -.14736290E+04 F= -.16369033E+04 E0= -.16369016E+04 EK= 0.56219E+02 SP= 0.11E+03 SK= 0.14E-02
Information: wavefunction orthogonal band 1204 0.8957
Information: wavefunction orthogonal band 1210 0.8895
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163716809167E+04 -0.26480E+00 -0.13542E+00 2422 0.815E-01 0.617E-01
RMM: 2 -0.163722736741E+04 -0.59276E-01 -0.38739E-01 2945 0.312E-01 0.980E-01
RMM: 3 -0.163748237601E+04 -0.25501E+00 -0.58660E-02 2585 0.136E-01 0.317E+00
RMM: 4 -0.163724075567E+04 0.24162E+00 -0.25706E-02 2490 0.989E-02 0.124E+00
RMM: 5 -0.163729581470E+04 -0.55059E-01 -0.14691E-02 2513 0.701E-02 0.139E+00
RMM: 6 -0.163722147614E+04 0.74339E-01 -0.68490E-03 2525 0.456E-02 0.515E-01
RMM: 7 -0.163721072709E+04 0.10749E-01 -0.38918E-03 2497 0.361E-02 0.317E-01
RMM: 8 -0.163721928661E+04 -0.85595E-02 -0.34144E-03 2609 0.285E-02 0.460E-01
RMM: 9 -0.163720897545E+04 0.10311E-01 -0.20756E-03 2570 0.236E-02 0.219E-01
RMM: 10 -0.163720949892E+04 -0.52347E-03 -0.17756E-03 2618 0.229E-02 0.265E-01
RMM: 11 -0.163720777964E+04 0.17193E-02 -0.79955E-04 2491 0.180E-02 0.113E-01
RMM: 12 -0.163720762942E+04 0.15022E-03 -0.28200E-04 2351 0.111E-02 0.638E-02
RMM: 13 -0.163720753918E+04 0.90247E-04 -0.79929E-05 2255 0.587E-03 0.316E-02
RMM: 14 -0.163720750914E+04 0.30036E-04 -0.26407E-05 1611 0.306E-03 0.189E-02
RMM: 15 -0.163720750408E+04 0.50633E-05 -0.93515E-06 1377 0.195E-03
4012 T= 1525. E= -.14736287E+04 F= -.16372075E+04 E0= -.16372053E+04 EK= 0.56578E+02 SP= 0.11E+03 SK= 0.66E-03
Information: wavefunction orthogonal band 1208 0.8962
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163710940055E+04 0.98109E-01 -0.13892E+00 2420 0.831E-01 0.621E-01
RMM: 2 -0.163724485733E+04 -0.13546E+00 -0.40256E-01 2938 0.318E-01 0.184E+00
RMM: 3 -0.163721459473E+04 0.30263E-01 -0.55285E-02 2620 0.133E-01 0.158E+00
RMM: 4 -0.163782257955E+04 -0.60798E+00 -0.52802E-02 2566 0.113E-01 0.364E+00
RMM: 5 -0.163718342934E+04 0.63915E+00 -0.29295E-02 2518 0.960E-02 0.101E+00
RMM: 6 -0.163715393602E+04 0.29493E-01 -0.10130E-02 2486 0.617E-02 0.371E-01
RMM: 7 -0.163715442102E+04 -0.48500E-03 -0.50679E-03 2542 0.395E-02 0.341E-01
RMM: 8 -0.163715890698E+04 -0.44860E-02 -0.32418E-03 2516 0.308E-02 0.404E-01
RMM: 9 -0.163715317285E+04 0.57341E-02 -0.21653E-03 2556 0.240E-02 0.264E-01
RMM: 10 -0.163715124102E+04 0.19318E-02 -0.12102E-03 2519 0.201E-02 0.163E-01
RMM: 11 -0.163715061880E+04 0.62221E-03 -0.47161E-04 2434 0.143E-02 0.980E-02
RMM: 12 -0.163715047530E+04 0.14350E-03 -0.15950E-04 2293 0.848E-03 0.415E-02
RMM: 13 -0.163715045015E+04 0.25155E-04 -0.49965E-05 1840 0.442E-03 0.157E-02
RMM: 14 -0.163715045283E+04 -0.26853E-05 -0.17347E-05 1466 0.238E-03
4013 T= 1525. E= -.14736206E+04 F= -.16371505E+04 E0= -.16371503E+04 EK= 0.56560E+02 SP= 0.11E+03 SK= 0.14E-03
Information: wavefunction orthogonal band 1206 0.8674
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163686020197E+04 0.29025E+00 -0.14531E+00 2420 0.868E-01 0.611E-01
RMM: 2 -0.163711041183E+04 -0.25021E+00 -0.40513E-01 2914 0.325E-01 0.276E+00
RMM: 3 -0.163693132067E+04 0.17909E+00 -0.60682E-02 2586 0.141E-01 0.117E+00
RMM: 4 -0.163699208143E+04 -0.60761E-01 -0.37554E-02 2593 0.103E-01 0.125E+00
RMM: 5 -0.163702208108E+04 -0.30000E-01 -0.16319E-02 2510 0.682E-02 0.164E+00
RMM: 6 -0.163690605883E+04 0.11602E+00 -0.87116E-03 2504 0.512E-02 0.522E-01
RMM: 7 -0.163690343114E+04 0.26277E-02 -0.48269E-03 2523 0.403E-02 0.322E-01
RMM: 8 -0.163691762358E+04 -0.14192E-01 -0.42502E-03 2607 0.319E-02 0.535E-01
RMM: 9 -0.163690276135E+04 0.14862E-01 -0.29477E-03 2598 0.279E-02 0.261E-01
RMM: 10 -0.163690170615E+04 0.10552E-02 -0.11938E-03 2485 0.218E-02 0.184E-01
RMM: 11 -0.163690131905E+04 0.38709E-03 -0.57287E-04 2448 0.156E-02 0.902E-02
RMM: 12 -0.163690117061E+04 0.14845E-03 -0.19121E-04 2326 0.921E-03 0.450E-02
RMM: 13 -0.163690112304E+04 0.47564E-04 -0.57127E-05 2010 0.457E-03 0.275E-02
RMM: 14 -0.163690110261E+04 0.20428E-04 -0.22591E-05 1558 0.267E-03 0.165E-02
RMM: 15 -0.163690109738E+04 0.52378E-05 -0.85149E-06 1378 0.181E-03
4014 T= 1518. E= -.14736097E+04 F= -.16369011E+04 E0= -.16369039E+04 EK= 0.56331E+02 SP= 0.11E+03 SK= 0.21E-08
Information: wavefunction orthogonal band 1207 0.8988
Information: wavefunction orthogonal band 1210 0.8954
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163665766094E+04 0.24344E+00 -0.15790E+00 2421 0.898E-01 0.624E-01
RMM: 2 -0.163683652091E+04 -0.17886E+00 -0.43731E-01 2932 0.335E-01 0.211E+00
RMM: 3 -0.163677201068E+04 0.64510E-01 -0.62453E-02 2608 0.142E-01 0.168E+00
RMM: 4 -0.163693146492E+04 -0.15945E+00 -0.46859E-02 2566 0.112E-01 0.213E+00
RMM: 5 -0.163682473585E+04 0.10673E+00 -0.21685E-02 2496 0.816E-02 0.150E+00
RMM: 6 -0.163670960269E+04 0.11513E+00 -0.10589E-02 2496 0.583E-02 0.495E-01
RMM: 7 -0.163670572000E+04 0.38827E-02 -0.56179E-03 2542 0.416E-02 0.340E-01
RMM: 8 -0.163671123709E+04 -0.55171E-02 -0.37020E-03 2527 0.326E-02 0.489E-01
RMM: 9 -0.163670469529E+04 0.65418E-02 -0.23259E-03 2528 0.262E-02 0.268E-01
RMM: 10 -0.163670317712E+04 0.15182E-02 -0.13035E-03 2499 0.223E-02 0.163E-01
RMM: 11 -0.163670288742E+04 0.28971E-03 -0.58289E-04 2444 0.160E-02 0.999E-02
RMM: 12 -0.163670274291E+04 0.14451E-03 -0.20696E-04 2316 0.972E-03 0.486E-02
RMM: 13 -0.163670270449E+04 0.38420E-04 -0.65892E-05 2064 0.498E-03 0.247E-02
RMM: 14 -0.163670270195E+04 0.25375E-05 -0.25907E-05 1613 0.280E-03
4015 T= 1513. E= -.14736005E+04 F= -.16367027E+04 E0= -.16367075E+04 EK= 0.56133E+02 SP= 0.11E+03 SK= 0.75E-04
Information: wavefunction orthogonal band 1200 0.8928
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163666300865E+04 0.39696E-01 -0.15455E+00 2420 0.888E-01 0.648E-01
RMM: 2 -0.163679524610E+04 -0.13224E+00 -0.43880E-01 2931 0.332E-01 0.159E+00
RMM: 3 -0.163683436075E+04 -0.39115E-01 -0.64137E-02 2575 0.143E-01 0.204E+00
RMM: 4 -0.163753708736E+04 -0.70273E+00 -0.65903E-02 2518 0.131E-01 0.481E+00
RMM: 5 -0.163673611571E+04 0.80097E+00 -0.34257E-02 2503 0.109E-01 0.744E-01
RMM: 6 -0.163671734293E+04 0.18773E-01 -0.11147E-02 2511 0.664E-02 0.476E-01
RMM: 7 -0.163671418586E+04 0.31571E-02 -0.56910E-03 2496 0.423E-02 0.379E-01
RMM: 8 -0.163671426903E+04 -0.83177E-04 -0.30292E-03 2502 0.307E-02 0.364E-01
RMM: 9 -0.163671174170E+04 0.25273E-02 -0.20322E-03 2525 0.239E-02 0.315E-01
RMM: 10 -0.163670921004E+04 0.25317E-02 -0.12654E-03 2509 0.210E-02 0.174E-01
RMM: 11 -0.163670902038E+04 0.18966E-03 -0.61914E-04 2461 0.162E-02 0.133E-01
RMM: 12 -0.163670876404E+04 0.25634E-03 -0.26224E-04 2338 0.109E-02 0.599E-02
RMM: 13 -0.163670870708E+04 0.56954E-04 -0.80228E-05 2200 0.585E-03 0.253E-02
RMM: 14 -0.163670871662E+04 -0.95356E-05 -0.36626E-05 1696 0.317E-03
4016 T= 1512. E= -.14736109E+04 F= -.16367087E+04 E0= -.16367139E+04 EK= 0.56108E+02 SP= 0.11E+03 SK= 0.25E-03
Information: wavefunction orthogonal band 1209 0.8958
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163678315175E+04 -0.74445E-01 -0.15197E+00 2421 0.878E-01 0.636E-01
RMM: 2 -0.163684196057E+04 -0.58809E-01 -0.42792E-01 2940 0.329E-01 0.688E-01
RMM: 3 -0.163728737459E+04 -0.44541E+00 -0.75774E-02 2546 0.151E-01 0.307E+00
RMM: 4 -0.163688777850E+04 0.39960E+00 -0.36916E-02 2466 0.111E-01 0.130E+00
RMM: 5 -0.163687422415E+04 0.13554E-01 -0.14424E-02 2510 0.725E-02 0.140E+00
RMM: 6 -0.163685886774E+04 0.15356E-01 -0.76997E-03 2604 0.451E-02 0.832E-01
RMM: 7 -0.163683139236E+04 0.27475E-01 -0.48080E-03 2500 0.408E-02 0.349E-01
RMM: 8 -0.163683073752E+04 0.65484E-03 -0.21584E-03 2465 0.286E-02 0.281E-01
RMM: 9 -0.163683302232E+04 -0.22848E-02 -0.19952E-03 2555 0.234E-02 0.354E-01
RMM: 10 -0.163682925744E+04 0.37649E-02 -0.13357E-03 2547 0.204E-02 0.197E-01
RMM: 11 -0.163682858432E+04 0.67311E-03 -0.67883E-04 2482 0.168E-02 0.119E-01
RMM: 12 -0.163682842282E+04 0.16150E-03 -0.28854E-04 2401 0.115E-02 0.644E-02
RMM: 13 -0.163682838240E+04 0.40424E-04 -0.85975E-05 2259 0.603E-03 0.371E-02
RMM: 14 -0.163682834477E+04 0.37632E-04 -0.31045E-05 1656 0.333E-03 0.207E-02
RMM: 15 -0.163682833783E+04 0.69333E-05 -0.11299E-05 1379 0.211E-03
4017 T= 1514. E= -.14736442E+04 F= -.16368283E+04 E0= -.16368324E+04 EK= 0.56162E+02 SP= 0.11E+03 SK= 0.53E-03
Information: wavefunction orthogonal band 1204 0.8956
Information: wavefunction orthogonal band 1207 0.8988
Information: wavefunction orthogonal band 1210 0.8721
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163667041684E+04 0.15793E+00 -0.15032E+00 2420 0.890E-01 0.631E-01
RMM: 2 -0.163672208104E+04 -0.51664E-01 -0.37789E-01 2904 0.330E-01 0.783E-01
RMM: 3 -0.163727555993E+04 -0.55348E+00 -0.78089E-02 2586 0.153E-01 0.452E+00
RMM: 4 -0.163680062916E+04 0.47493E+00 -0.42610E-02 2489 0.120E-01 0.163E+00
RMM: 5 -0.163680173403E+04 -0.11049E-02 -0.18262E-02 2481 0.829E-02 0.130E+00
RMM: 6 -0.163672160433E+04 0.80130E-01 -0.82124E-03 2581 0.478E-02 0.509E-01
RMM: 7 -0.163671474902E+04 0.68553E-02 -0.46584E-03 2493 0.395E-02 0.362E-01
RMM: 8 -0.163672083545E+04 -0.60864E-02 -0.35286E-03 2553 0.309E-02 0.454E-01
RMM: 9 -0.163671248604E+04 0.83494E-02 -0.18686E-03 2523 0.231E-02 0.218E-01
RMM: 10 -0.163671172762E+04 0.75842E-03 -0.11090E-03 2505 0.204E-02 0.200E-01
RMM: 11 -0.163671128250E+04 0.44512E-03 -0.73373E-04 2494 0.176E-02 0.120E-01
RMM: 12 -0.163671118236E+04 0.10014E-03 -0.28912E-04 2402 0.116E-02 0.776E-02
RMM: 13 -0.163671106124E+04 0.12113E-03 -0.93537E-05 2272 0.618E-03 0.374E-02
RMM: 14 -0.163671103822E+04 0.23015E-04 -0.31019E-05 1644 0.329E-03 0.223E-02
RMM: 15 -0.163671103293E+04 0.52935E-05 -0.14649E-05 1396 0.233E-03
4018 T= 1509. E= -.14736620E+04 F= -.16367110E+04 E0= -.16367126E+04 EK= 0.55982E+02 SP= 0.11E+03 SK= 0.86E-03
Information: wavefunction orthogonal band 1208 0.8889
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163607317201E+04 0.63787E+00 -0.15916E+00 2420 0.924E-01 0.660E-01
RMM: 2 -0.163611288867E+04 -0.39717E-01 -0.36863E-01 2867 0.343E-01 0.439E-01
RMM: 3 -0.163629002203E+04 -0.17713E+00 -0.84327E-02 2638 0.154E-01 0.160E+00
RMM: 4 -0.163643772979E+04 -0.14771E+00 -0.38578E-02 2551 0.103E-01 0.333E+00
RMM: 5 -0.163614115861E+04 0.29657E+00 -0.19933E-02 2483 0.823E-02 0.105E+00
RMM: 6 -0.163616944525E+04 -0.28287E-01 -0.11577E-02 2537 0.598E-02 0.120E+00
RMM: 7 -0.163611610057E+04 0.53345E-01 -0.70180E-03 2536 0.456E-02 0.357E-01
RMM: 8 -0.163612373775E+04 -0.76372E-02 -0.39110E-03 2528 0.339E-02 0.523E-01
RMM: 9 -0.163611499646E+04 0.87413E-02 -0.24155E-03 2522 0.265E-02 0.300E-01
RMM: 10 -0.163611327233E+04 0.17241E-02 -0.13587E-03 2504 0.221E-02 0.209E-01
RMM: 11 -0.163611297708E+04 0.29525E-03 -0.93045E-04 2508 0.192E-02 0.135E-01
RMM: 12 -0.163611262442E+04 0.35265E-03 -0.38298E-04 2430 0.134E-02 0.562E-02
RMM: 13 -0.163611259119E+04 0.33232E-04 -0.96698E-05 2312 0.659E-03 0.324E-02
RMM: 14 -0.163611260367E+04 -0.12482E-04 -0.41326E-05 1765 0.339E-03 0.325E-02
RMM: 15 -0.163611257384E+04 0.29835E-04 -0.14260E-05 1415 0.229E-03 0.150E-02
RMM: 16 -0.163611257250E+04 0.13342E-05 -0.63210E-06 1377 0.161E-03
4019 T= 1492. E= -.14736489E+04 F= -.16361126E+04 E0= -.16361109E+04 EK= 0.55344E+02 SP= 0.11E+03 SK= 0.87E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163520460475E+04 0.90797E+00 -0.17706E+00 2420 0.969E-01 0.637E-01
RMM: 2 -0.163526340134E+04 -0.58797E-01 -0.40795E-01 2850 0.362E-01 0.821E-01
RMM: 3 -0.163565656701E+04 -0.39317E+00 -0.77236E-02 2620 0.154E-01 0.364E+00
RMM: 4 -0.163530203369E+04 0.35453E+00 -0.31486E-02 2477 0.108E-01 0.102E+00
RMM: 5 -0.163530830344E+04 -0.62697E-02 -0.14179E-02 2541 0.687E-02 0.116E+00
RMM: 6 -0.163525862120E+04 0.49682E-01 -0.71049E-03 2527 0.445E-02 0.587E-01
RMM: 7 -0.163524985986E+04 0.87613E-02 -0.40000E-03 2500 0.377E-02 0.352E-01
RMM: 8 -0.163525243462E+04 -0.25748E-02 -0.27795E-03 2525 0.296E-02 0.375E-01
RMM: 9 -0.163525111495E+04 0.13197E-02 -0.23013E-03 2575 0.247E-02 0.313E-01
RMM: 10 -0.163524891671E+04 0.21982E-02 -0.16709E-03 2583 0.227E-02 0.184E-01
RMM: 11 -0.163524802471E+04 0.89200E-03 -0.81360E-04 2496 0.176E-02 0.102E-01
RMM: 12 -0.163524782477E+04 0.19994E-03 -0.27106E-04 2424 0.104E-02 0.765E-02
RMM: 13 -0.163524766386E+04 0.16091E-03 -0.81789E-05 2218 0.604E-03 0.307E-02
RMM: 14 -0.163524765489E+04 0.89614E-05 -0.28214E-05 1622 0.321E-03
4020 T= 1469. E= -.14735912E+04 F= -.16352477E+04 E0= -.16352437E+04 EK= 0.54492E+02 SP= 0.11E+03 SK= 0.35E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163478610588E+04 0.46156E+00 -0.18090E+00 2420 0.985E-01 0.625E-01
RMM: 2 -0.163486596682E+04 -0.79861E-01 -0.42256E-01 2870 0.361E-01 0.125E+00
RMM: 3 -0.163502878443E+04 -0.16282E+00 -0.70159E-02 2635 0.149E-01 0.258E+00
RMM: 4 -0.163486061306E+04 0.16817E+00 -0.25497E-02 2539 0.942E-02 0.948E-01
RMM: 5 -0.163484770813E+04 0.12905E-01 -0.10297E-02 2480 0.616E-02 0.705E-01
RMM: 6 -0.163486077535E+04 -0.13067E-01 -0.64330E-03 2645 0.383E-02 0.746E-01
RMM: 7 -0.163483257410E+04 0.28201E-01 -0.42441E-03 2516 0.381E-02 0.355E-01
RMM: 8 -0.163484308058E+04 -0.10506E-01 -0.42511E-03 2639 0.329E-02 0.486E-01
RMM: 9 -0.163483216308E+04 0.10918E-01 -0.27232E-03 2594 0.274E-02 0.261E-01
RMM: 10 -0.163483092105E+04 0.12420E-02 -0.15091E-03 2524 0.231E-02 0.172E-01
RMM: 11 -0.163483028770E+04 0.63334E-03 -0.60627E-04 2464 0.154E-02 0.106E-01
RMM: 12 -0.163483005426E+04 0.23344E-03 -0.19272E-04 2328 0.933E-03 0.530E-02
RMM: 13 -0.163483000674E+04 0.47522E-04 -0.51920E-05 1940 0.473E-03 0.276E-02
RMM: 14 -0.163483001083E+04 -0.40901E-05 -0.25509E-05 1573 0.288E-03
4021 T= 1458. E= -.14735524E+04 F= -.16348300E+04 E0= -.16348263E+04 EK= 0.54097E+02 SP= 0.11E+03 SK= 0.20E-05
Information: wavefunction orthogonal band 1199 0.8967
Information: wavefunction orthogonal band 1206 0.8815
Information: wavefunction orthogonal band 1208 0.8952
Information: wavefunction orthogonal band 1210 0.8830
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163534540509E+04 -0.51540E+00 -0.14979E+00 2420 0.895E-01 0.589E-01
RMM: 2 -0.163540233026E+04 -0.56925E-01 -0.36647E-01 2898 0.326E-01 0.701E-01
RMM: 3 -0.163571470758E+04 -0.31238E+00 -0.67237E-02 2612 0.141E-01 0.312E+00
RMM: 4 -0.163568769263E+04 0.27015E-01 -0.42099E-02 2498 0.113E-01 0.269E+00
RMM: 5 -0.163548622988E+04 0.20146E+00 -0.23491E-02 2510 0.868E-02 0.157E+00
RMM: 6 -0.163538975916E+04 0.96471E-01 -0.13884E-02 2512 0.670E-02 0.484E-01
RMM: 7 -0.163538762977E+04 0.21294E-02 -0.61449E-03 2506 0.443E-02 0.335E-01
RMM: 8 -0.163539729036E+04 -0.96606E-02 -0.42015E-03 2539 0.328E-02 0.528E-01
RMM: 9 -0.163538530040E+04 0.11990E-01 -0.24935E-03 2522 0.271E-02 0.251E-01
RMM: 10 -0.163538432309E+04 0.97731E-03 -0.13815E-03 2503 0.226E-02 0.212E-01
RMM: 11 -0.163538402737E+04 0.29572E-03 -0.77857E-04 2479 0.180E-02 0.134E-01
RMM: 12 -0.163538372491E+04 0.30246E-03 -0.29535E-04 2400 0.118E-02 0.554E-02
RMM: 13 -0.163538367983E+04 0.45080E-04 -0.85863E-05 2187 0.602E-03 0.253E-02
RMM: 14 -0.163538368019E+04 -0.36196E-06 -0.32290E-05 1652 0.321E-03
4022 T= 1473. E= -.14735665E+04 F= -.16353837E+04 E0= -.16353828E+04 EK= 0.54658E+02 SP= 0.11E+03 SK= 0.41E-03
Information: wavefunction orthogonal band 1201 0.8962
Information: wavefunction orthogonal band 1210 0.8973
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163665022876E+04 -0.12665E+01 -0.13662E+00 2421 0.850E-01 0.612E-01
RMM: 2 -0.163675202538E+04 -0.10180E+00 -0.34620E-01 2888 0.313E-01 0.109E+00
RMM: 3 -0.163690111792E+04 -0.14909E+00 -0.62781E-02 2599 0.137E-01 0.258E+00
RMM: 4 -0.163699051318E+04 -0.89395E-01 -0.49094E-02 2523 0.116E-01 0.287E+00
RMM: 5 -0.163687170687E+04 0.11881E+00 -0.31780E-02 2536 0.947E-02 0.194E+00
RMM: 6 -0.163670310578E+04 0.16860E+00 -0.19939E-02 2529 0.787E-02 0.695E-01
RMM: 7 -0.163668730506E+04 0.15801E-01 -0.71680E-03 2483 0.507E-02 0.312E-01
RMM: 8 -0.163669904282E+04 -0.11738E-01 -0.53099E-03 2554 0.362E-02 0.560E-01
RMM: 9 -0.163668571240E+04 0.13330E-01 -0.27899E-03 2515 0.293E-02 0.244E-01
RMM: 10 -0.163668530906E+04 0.40334E-03 -0.13468E-03 2485 0.227E-02 0.200E-01
RMM: 11 -0.163668513950E+04 0.16957E-03 -0.73379E-04 2472 0.174E-02 0.141E-01
RMM: 12 -0.163668481929E+04 0.32021E-03 -0.31933E-04 2437 0.116E-02 0.646E-02
RMM: 13 -0.163668472849E+04 0.90797E-04 -0.10859E-04 2279 0.664E-03 0.386E-02
RMM: 14 -0.163668467635E+04 0.52138E-04 -0.45499E-05 1774 0.381E-03 0.214E-02
RMM: 15 -0.163668466829E+04 0.80630E-05 -0.15542E-05 1425 0.244E-03
4023 T= 1509. E= -.14735992E+04 F= -.16366847E+04 E0= -.16366858E+04 EK= 0.55972E+02 SP= 0.11E+03 SK= 0.64E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163813816573E+04 -0.14535E+01 -0.14804E+00 2420 0.891E-01 0.709E-01
RMM: 2 -0.163824617879E+04 -0.10801E+00 -0.36574E-01 2892 0.322E-01 0.123E+00
RMM: 3 -0.163838033286E+04 -0.13415E+00 -0.65064E-02 2588 0.142E-01 0.231E+00
RMM: 4 -0.163916226618E+04 -0.78193E+00 -0.76784E-02 2543 0.138E-01 0.560E+00
RMM: 5 -0.163825007891E+04 0.91219E+00 -0.43942E-02 2521 0.120E-01 0.127E+00
RMM: 6 -0.163818055142E+04 0.69527E-01 -0.16348E-02 2483 0.798E-02 0.495E-01
RMM: 7 -0.163818241916E+04 -0.18677E-02 -0.87724E-03 2541 0.500E-02 0.455E-01
RMM: 8 -0.163818374193E+04 -0.13228E-02 -0.42705E-03 2495 0.369E-02 0.436E-01
RMM: 9 -0.163817647694E+04 0.72650E-02 -0.20667E-03 2489 0.248E-02 0.235E-01
RMM: 10 -0.163817492200E+04 0.15549E-02 -0.12999E-03 2484 0.225E-02 0.180E-01
RMM: 11 -0.163817483045E+04 0.91550E-04 -0.74222E-04 2476 0.176E-02 0.133E-01
RMM: 12 -0.163817463554E+04 0.19491E-03 -0.33650E-04 2436 0.119E-02 0.894E-02
RMM: 13 -0.163817444821E+04 0.18733E-03 -0.11101E-04 2272 0.696E-03 0.289E-02
RMM: 14 -0.163817443645E+04 0.11769E-04 -0.43563E-05 1723 0.358E-03 0.198E-02
RMM: 15 -0.163817442868E+04 0.77663E-05 -0.14828E-05 1412 0.228E-03
4024 T= 1549. E= -.14736332E+04 F= -.16381744E+04 E0= -.16381741E+04 EK= 0.57466E+02 SP= 0.11E+03 SK= 0.86E-04
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163934077273E+04 -0.11663E+01 -0.15145E+00 2420 0.892E-01 0.716E-01
RMM: 2 -0.163952414225E+04 -0.18337E+00 -0.40261E-01 2897 0.329E-01 0.211E+00
RMM: 3 -0.163948547329E+04 0.38669E-01 -0.65140E-02 2605 0.144E-01 0.195E+00
RMM: 4 -0.164003615723E+04 -0.55068E+00 -0.56460E-02 2533 0.123E-01 0.381E+00
RMM: 5 -0.163940814133E+04 0.62802E+00 -0.29646E-02 2499 0.986E-02 0.753E-01
RMM: 6 -0.163939359118E+04 0.14550E-01 -0.10685E-02 2511 0.626E-02 0.510E-01
RMM: 7 -0.163938654965E+04 0.70415E-02 -0.52052E-03 2533 0.391E-02 0.406E-01
RMM: 8 -0.163938264033E+04 0.39093E-02 -0.22091E-03 2452 0.285E-02 0.204E-01
RMM: 9 -0.163938376185E+04 -0.11215E-02 -0.15069E-03 2509 0.232E-02 0.226E-01
RMM: 10 -0.163938526369E+04 -0.15018E-02 -0.15601E-03 2646 0.190E-02 0.268E-01
RMM: 11 -0.163938256955E+04 0.26941E-02 -0.89097E-04 2563 0.159E-02 0.126E-01
RMM: 12 -0.163938203890E+04 0.53065E-03 -0.28032E-04 2376 0.101E-02 0.580E-02
RMM: 13 -0.163938193541E+04 0.10349E-03 -0.81740E-05 2163 0.570E-03 0.284E-02
RMM: 14 -0.163938192541E+04 0.10005E-04 -0.30909E-05 1632 0.318E-03 0.173E-02
RMM: 15 -0.163938192280E+04 0.26083E-05 -0.11047E-05 1380 0.203E-03
4025 T= 1581. E= -.14736593E+04 F= -.16393819E+04 E0= -.16393767E+04 EK= 0.58639E+02 SP= 0.11E+03 SK= 0.70E-03
Information: wavefunction orthogonal band 1207 0.8956
Information: wavefunction orthogonal band 1208 0.8844
Information: wavefunction orthogonal band 1209 0.8936
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163993535752E+04 -0.55343E+00 -0.14171E+00 2421 0.862E-01 0.653E-01
RMM: 2 -0.164002598932E+04 -0.90632E-01 -0.38396E-01 2898 0.318E-01 0.120E+00
RMM: 3 -0.164019927055E+04 -0.17328E+00 -0.65492E-02 2604 0.142E-01 0.267E+00
RMM: 4 -0.164087686473E+04 -0.67759E+00 -0.64979E-02 2573 0.124E-01 0.437E+00
RMM: 5 -0.164001516185E+04 0.86170E+00 -0.35336E-02 2519 0.106E-01 0.102E+00
RMM: 6 -0.163998053880E+04 0.34623E-01 -0.12888E-02 2499 0.668E-02 0.466E-01
RMM: 7 -0.163998015257E+04 0.38623E-03 -0.55402E-03 2556 0.399E-02 0.347E-01
RMM: 8 -0.163998011876E+04 0.33814E-04 -0.26244E-03 2502 0.278E-02 0.319E-01
RMM: 9 -0.163997971366E+04 0.40510E-03 -0.20063E-03 2559 0.226E-02 0.280E-01
RMM: 10 -0.163997637632E+04 0.33373E-02 -0.12024E-03 2521 0.200E-02 0.178E-01
RMM: 11 -0.163997602977E+04 0.34655E-03 -0.66489E-04 2478 0.166E-02 0.138E-01
RMM: 12 -0.163997577032E+04 0.25946E-03 -0.29219E-04 2369 0.115E-02 0.745E-02
RMM: 13 -0.163997569985E+04 0.70462E-04 -0.88476E-05 2241 0.643E-03 0.303E-02
RMM: 14 -0.163997569585E+04 0.40016E-05 -0.36880E-05 1695 0.346E-03
4026 T= 1594. E= -.14736711E+04 F= -.16399757E+04 E0= -.16399655E+04 EK= 0.59136E+02 SP= 0.11E+03 SK= 0.56E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163974236999E+04 0.23333E+00 -0.14298E+00 2420 0.858E-01 0.674E-01
RMM: 2 -0.164008398742E+04 -0.34162E+00 -0.40184E-01 2891 0.324E-01 0.274E+00
RMM: 3 -0.163985164797E+04 0.23234E+00 -0.70262E-02 2553 0.149E-01 0.160E+00
RMM: 4 -0.164067565982E+04 -0.82401E+00 -0.72094E-02 2583 0.128E-01 0.450E+00
RMM: 5 -0.163985556012E+04 0.82010E+00 -0.54158E-02 2559 0.124E-01 0.143E+00
RMM: 6 -0.163979197651E+04 0.63584E-01 -0.17139E-02 2483 0.801E-02 0.559E-01
RMM: 7 -0.163978575364E+04 0.62229E-02 -0.66498E-03 2528 0.453E-02 0.324E-01
RMM: 8 -0.163978694854E+04 -0.11949E-02 -0.26374E-03 2490 0.296E-02 0.302E-01
RMM: 9 -0.163978841580E+04 -0.14673E-02 -0.21808E-03 2550 0.237E-02 0.336E-01
RMM: 10 -0.163978407761E+04 0.43382E-02 -0.14139E-03 2546 0.209E-02 0.213E-01
RMM: 11 -0.163978341685E+04 0.66076E-03 -0.68919E-04 2480 0.167E-02 0.121E-01
RMM: 12 -0.163978323277E+04 0.18408E-03 -0.27104E-04 2383 0.111E-02 0.600E-02
RMM: 13 -0.163978317416E+04 0.58611E-04 -0.10024E-04 2302 0.596E-03 0.384E-02
RMM: 14 -0.163978311307E+04 0.61088E-04 -0.33931E-05 1682 0.362E-03 0.166E-02
RMM: 15 -0.163978310874E+04 0.43303E-05 -0.12861E-05 1379 0.226E-03
4027 T= 1584. E= -.14736676E+04 F= -.16397831E+04 E0= -.16397712E+04 EK= 0.58770E+02 SP= 0.11E+03 SK= 0.15E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163879902797E+04 0.98409E+00 -0.15049E+00 2422 0.868E-01 0.659E-01
RMM: 2 -0.163905824145E+04 -0.25921E+00 -0.42434E-01 2912 0.331E-01 0.225E+00
RMM: 3 -0.163893048503E+04 0.12776E+00 -0.68446E-02 2581 0.147E-01 0.184E+00
RMM: 4 -0.163957157328E+04 -0.64109E+00 -0.65383E-02 2556 0.128E-01 0.423E+00
RMM: 5 -0.163897392888E+04 0.59764E+00 -0.47757E-02 2552 0.117E-01 0.166E+00
RMM: 6 -0.163884736282E+04 0.12657E+00 -0.16572E-02 2478 0.791E-02 0.432E-01
RMM: 7 -0.163884752559E+04 -0.16277E-03 -0.80669E-03 2557 0.470E-02 0.395E-01
RMM: 8 -0.163884487540E+04 0.26502E-02 -0.26273E-03 2448 0.310E-02 0.266E-01
RMM: 9 -0.163884811711E+04 -0.32417E-02 -0.22263E-03 2549 0.234E-02 0.347E-01
RMM: 10 -0.163884317549E+04 0.49416E-02 -0.14035E-03 2526 0.221E-02 0.192E-01
RMM: 11 -0.163884291607E+04 0.25942E-03 -0.76823E-04 2503 0.169E-02 0.115E-01
RMM: 12 -0.163884254085E+04 0.37522E-03 -0.25922E-04 2399 0.105E-02 0.669E-02
RMM: 13 -0.163884243947E+04 0.10138E-03 -0.83779E-05 2224 0.603E-03 0.313E-02
RMM: 14 -0.163884242814E+04 0.11333E-04 -0.31688E-05 1638 0.338E-03 0.200E-02
RMM: 15 -0.163884242392E+04 0.42123E-05 -0.12679E-05 1384 0.226E-03
4028 T= 1553. E= -.14736466E+04 F= -.16388424E+04 E0= -.16388327E+04 EK= 0.57595E+02 SP= 0.11E+03 SK= 0.26E-01
Information: wavefunction orthogonal band 1206 0.8978
Information: wavefunction orthogonal band 1209 0.8888
Information: wavefunction orthogonal band 1210 0.8878
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163744212798E+04 0.14003E+01 -0.14398E+00 2422 0.857E-01 0.625E-01
RMM: 2 -0.163759307344E+04 -0.15095E+00 -0.40320E-01 2926 0.324E-01 0.177E+00
RMM: 3 -0.163758558709E+04 0.74863E-02 -0.62393E-02 2604 0.140E-01 0.187E+00
RMM: 4 -0.163824246421E+04 -0.65688E+00 -0.57123E-02 2582 0.116E-01 0.401E+00
RMM: 5 -0.163752655750E+04 0.71591E+00 -0.37678E-02 2533 0.106E-01 0.113E+00
RMM: 6 -0.163749083984E+04 0.35718E-01 -0.12538E-02 2495 0.675E-02 0.500E-01
RMM: 7 -0.163748616792E+04 0.46719E-02 -0.53498E-03 2537 0.408E-02 0.327E-01
RMM: 8 -0.163749129871E+04 -0.51308E-02 -0.32123E-03 2520 0.306E-02 0.396E-01
RMM: 9 -0.163748781759E+04 0.34811E-02 -0.23320E-03 2560 0.250E-02 0.314E-01
RMM: 10 -0.163748480903E+04 0.30086E-02 -0.14353E-03 2531 0.215E-02 0.223E-01
RMM: 11 -0.163748412709E+04 0.68194E-03 -0.76930E-04 2495 0.176E-02 0.126E-01
RMM: 12 -0.163748385811E+04 0.26897E-03 -0.29262E-04 2402 0.115E-02 0.582E-02
RMM: 13 -0.163748381316E+04 0.44947E-04 -0.92969E-05 2249 0.617E-03 0.363E-02
RMM: 14 -0.163748378645E+04 0.26712E-04 -0.33256E-05 1675 0.352E-03 0.216E-02
RMM: 15 -0.163748377762E+04 0.88365E-05 -0.13747E-05 1387 0.225E-03
4029 T= 1509. E= -.14736075E+04 F= -.16374838E+04 E0= -.16374775E+04 EK= 0.55978E+02 SP= 0.11E+03 SK= 0.32E-01
Information: wavefunction orthogonal band 1204 0.8989
Information: wavefunction orthogonal band 1208 0.8647
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163614462326E+04 0.13392E+01 -0.12551E+00 2420 0.815E-01 0.585E-01
RMM: 2 -0.163621311400E+04 -0.68491E-01 -0.33429E-01 2908 0.301E-01 0.995E-01
RMM: 3 -0.163637245810E+04 -0.15934E+00 -0.53334E-02 2623 0.129E-01 0.265E+00
RMM: 4 -0.163632900941E+04 0.43449E-01 -0.37945E-02 2508 0.107E-01 0.168E+00
RMM: 5 -0.163633180695E+04 -0.27975E-02 -0.19719E-02 2508 0.794E-02 0.173E+00
RMM: 6 -0.163617962502E+04 0.15218E+00 -0.76766E-03 2483 0.512E-02 0.307E-01
RMM: 7 -0.163618229606E+04 -0.26710E-02 -0.43678E-03 2537 0.379E-02 0.366E-01
RMM: 8 -0.163618605817E+04 -0.37621E-02 -0.33836E-03 2576 0.302E-02 0.444E-01
RMM: 9 -0.163618087105E+04 0.51871E-02 -0.22930E-03 2565 0.253E-02 0.253E-01
RMM: 10 -0.163617951991E+04 0.13511E-02 -0.14723E-03 2568 0.213E-02 0.155E-01
RMM: 11 -0.163617884506E+04 0.67485E-03 -0.57218E-04 2464 0.153E-02 0.957E-02
RMM: 12 -0.163617866865E+04 0.17641E-03 -0.17068E-04 2312 0.892E-03 0.455E-02
RMM: 13 -0.163617863804E+04 0.30610E-04 -0.53780E-05 1898 0.449E-03 0.274E-02
RMM: 14 -0.163617863653E+04 0.15094E-05 -0.20016E-05 1520 0.274E-03
4030 T= 1466. E= -.14735802E+04 F= -.16361786E+04 E0= -.16361744E+04 EK= 0.54402E+02 SP= 0.11E+03 SK= 0.30E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163520543197E+04 0.97321E+00 -0.11494E+00 2420 0.783E-01 0.562E-01
RMM: 2 -0.163583984951E+04 -0.63442E+00 -0.32374E-01 2846 0.297E-01 0.435E+00
RMM: 3 -0.163525324499E+04 0.58660E+00 -0.67796E-02 2525 0.150E-01 0.104E+00
RMM: 4 -0.163559046868E+04 -0.33722E+00 -0.52640E-02 2600 0.115E-01 0.262E+00
RMM: 5 -0.163537439185E+04 0.21608E+00 -0.33179E-02 2537 0.926E-02 0.156E+00
RMM: 6 -0.163523650069E+04 0.13789E+00 -0.14241E-02 2494 0.692E-02 0.383E-01
RMM: 7 -0.163523738428E+04 -0.88359E-03 -0.52247E-03 2523 0.417E-02 0.361E-01
RMM: 8 -0.163524339299E+04 -0.60087E-02 -0.37579E-03 2548 0.320E-02 0.411E-01
RMM: 9 -0.163523644838E+04 0.69446E-02 -0.22863E-03 2533 0.251E-02 0.268E-01
RMM: 10 -0.163523517731E+04 0.12711E-02 -0.12871E-03 2511 0.213E-02 0.153E-01
RMM: 11 -0.163523493692E+04 0.24039E-03 -0.57678E-04 2471 0.148E-02 0.111E-01
RMM: 12 -0.163523454928E+04 0.38764E-03 -0.19981E-04 2328 0.928E-03 0.408E-02
RMM: 13 -0.163523451526E+04 0.34015E-04 -0.63488E-05 2016 0.486E-03 0.240E-02
RMM: 14 -0.163523451128E+04 0.39853E-05 -0.23432E-05 1556 0.287E-03
4031 T= 1434. E= -.14735611E+04 F= -.16352345E+04 E0= -.16352311E+04 EK= 0.53216E+02 SP= 0.11E+03 SK= 0.21E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163478607337E+04 0.44844E+00 -0.11596E+00 2421 0.774E-01 0.580E-01
RMM: 2 -0.163566406005E+04 -0.87799E+00 -0.34737E-01 2833 0.303E-01 0.527E+00
RMM: 3 -0.163483054119E+04 0.83352E+00 -0.81031E-02 2513 0.163E-01 0.943E-01
RMM: 4 -0.163539402832E+04 -0.56349E+00 -0.64053E-02 2591 0.126E-01 0.334E+00
RMM: 5 -0.163488668271E+04 0.50735E+00 -0.39071E-02 2531 0.104E-01 0.126E+00
RMM: 6 -0.163482204543E+04 0.64637E-01 -0.13680E-02 2476 0.701E-02 0.418E-01
RMM: 7 -0.163482229088E+04 -0.24546E-03 -0.65518E-03 2591 0.408E-02 0.337E-01
RMM: 8 -0.163482820722E+04 -0.59163E-02 -0.43630E-03 2530 0.342E-02 0.483E-01
RMM: 9 -0.163481743981E+04 0.10767E-01 -0.23589E-03 2504 0.267E-02 0.202E-01
RMM: 10 -0.163481675783E+04 0.68198E-03 -0.10518E-03 2460 0.207E-02 0.141E-01
RMM: 11 -0.163481655431E+04 0.20352E-03 -0.44637E-04 2427 0.138E-02 0.891E-02
RMM: 12 -0.163481644893E+04 0.10538E-03 -0.16433E-04 2304 0.828E-03 0.541E-02
RMM: 13 -0.163481637392E+04 0.75005E-04 -0.69418E-05 2085 0.490E-03 0.253E-02
RMM: 14 -0.163481636197E+04 0.11955E-04 -0.22564E-05 1546 0.279E-03 0.114E-02
RMM: 15 -0.163481636241E+04 -0.43736E-06 -0.96807E-06 1375 0.181E-03
4032 T= 1418. E= -.14735626E+04 F= -.16348164E+04 E0= -.16348146E+04 EK= 0.52597E+02 SP= 0.11E+03 SK= 0.11E-01
Information: wavefunction orthogonal band 1209 0.8838
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163482819928E+04 -0.11837E-01 -0.11866E+00 2420 0.771E-01 0.569E-01
RMM: 2 -0.163489420315E+04 -0.66004E-01 -0.33746E-01 2941 0.293E-01 0.993E-01
RMM: 3 -0.163504036150E+04 -0.14616E+00 -0.52407E-02 2604 0.127E-01 0.219E+00
RMM: 4 -0.163528121749E+04 -0.24086E+00 -0.46283E-02 2572 0.106E-01 0.299E+00
RMM: 5 -0.163493289982E+04 0.34832E+00 -0.22943E-02 2501 0.858E-02 0.149E+00
RMM: 6 -0.163486661976E+04 0.66280E-01 -0.14017E-02 2520 0.680E-02 0.457E-01
RMM: 7 -0.163486409056E+04 0.25292E-02 -0.52760E-03 2524 0.411E-02 0.272E-01
RMM: 8 -0.163487187736E+04 -0.77868E-02 -0.31440E-03 2530 0.293E-02 0.417E-01
RMM: 9 -0.163486358271E+04 0.82946E-02 -0.19677E-03 2522 0.236E-02 0.218E-01
RMM: 10 -0.163486242420E+04 0.11585E-02 -0.10200E-03 2480 0.199E-02 0.176E-01
RMM: 11 -0.163486206344E+04 0.36076E-03 -0.49292E-04 2438 0.148E-02 0.949E-02
RMM: 12 -0.163486196489E+04 0.98552E-04 -0.18609E-04 2318 0.923E-03 0.456E-02
RMM: 13 -0.163486193261E+04 0.32272E-04 -0.53578E-05 1892 0.472E-03 0.175E-02
RMM: 14 -0.163486193013E+04 0.24830E-05 -0.19160E-05 1499 0.253E-03
4033 T= 1415. E= -.14735708E+04 F= -.16348619E+04 E0= -.16348641E+04 EK= 0.52508E+02 SP= 0.11E+03 SK= 0.33E-02
Information: wavefunction orthogonal band 1202 0.8830
Information: wavefunction orthogonal band 1204 0.8766
Information: wavefunction orthogonal band 1210 0.8981
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163514916259E+04 -0.28723E+00 -0.11689E+00 2421 0.773E-01 0.583E-01
RMM: 2 -0.163532915322E+04 -0.17999E+00 -0.31688E-01 2889 0.291E-01 0.188E+00
RMM: 3 -0.163525202286E+04 0.77130E-01 -0.53266E-02 2607 0.128E-01 0.178E+00
RMM: 4 -0.163528670557E+04 -0.34683E-01 -0.44987E-02 2547 0.109E-01 0.140E+00
RMM: 5 -0.163524732228E+04 0.39383E-01 -0.17865E-02 2473 0.795E-02 0.117E+00
RMM: 6 -0.163519903280E+04 0.48289E-01 -0.65235E-03 2501 0.444E-02 0.660E-01
RMM: 7 -0.163518142805E+04 0.17605E-01 -0.42291E-03 2524 0.366E-02 0.227E-01
RMM: 8 -0.163519025906E+04 -0.88310E-02 -0.36601E-03 2584 0.308E-02 0.477E-01
RMM: 9 -0.163518164774E+04 0.86113E-02 -0.23817E-03 2571 0.257E-02 0.207E-01
RMM: 10 -0.163518077364E+04 0.87410E-03 -0.97477E-04 2460 0.201E-02 0.116E-01
RMM: 11 -0.163518066279E+04 0.11085E-03 -0.38402E-04 2423 0.129E-02 0.861E-02
RMM: 12 -0.163518051520E+04 0.14758E-03 -0.13717E-04 2302 0.756E-03 0.351E-02
RMM: 13 -0.163518047153E+04 0.43670E-04 -0.47621E-05 1799 0.383E-03 0.191E-02
RMM: 14 -0.163518046510E+04 0.64272E-05 -0.14453E-05 1407 0.235E-03
4034 T= 1422. E= -.14735892E+04 F= -.16351805E+04 E0= -.16351878E+04 EK= 0.52754E+02 SP= 0.11E+03 SK= 0.16E-03
Information: wavefunction orthogonal band 1208 0.8969
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163556838990E+04 -0.38792E+00 -0.11833E+00 2420 0.781E-01 0.588E-01
RMM: 2 -0.163568290450E+04 -0.11451E+00 -0.30965E-01 2895 0.291E-01 0.152E+00
RMM: 3 -0.163569290623E+04 -0.10002E-01 -0.51671E-02 2612 0.126E-01 0.194E+00
RMM: 4 -0.163577984877E+04 -0.86943E-01 -0.36985E-02 2509 0.105E-01 0.185E+00
RMM: 5 -0.163574728129E+04 0.32567E-01 -0.21140E-02 2517 0.783E-02 0.173E+00
RMM: 6 -0.163560216329E+04 0.14512E+00 -0.10605E-02 2502 0.583E-02 0.314E-01
RMM: 7 -0.163560356208E+04 -0.13988E-02 -0.43273E-03 2518 0.383E-02 0.328E-01
RMM: 8 -0.163560346491E+04 0.97171E-04 -0.26854E-03 2513 0.288E-02 0.325E-01
RMM: 9 -0.163560300681E+04 0.45811E-03 -0.19083E-03 2553 0.226E-02 0.287E-01
RMM: 10 -0.163560051836E+04 0.24884E-02 -0.13337E-03 2540 0.207E-02 0.170E-01
RMM: 11 -0.163559982763E+04 0.69073E-03 -0.46464E-04 2444 0.142E-02 0.757E-02
RMM: 12 -0.163559972583E+04 0.10180E-03 -0.12890E-04 2297 0.760E-03 0.341E-02
RMM: 13 -0.163559970663E+04 0.19203E-04 -0.45302E-05 1760 0.399E-03 0.217E-02
RMM: 14 -0.163559970034E+04 0.62845E-05 -0.16721E-05 1450 0.252E-03
4035 T= 1434. E= -.14735906E+04 F= -.16355997E+04 E0= -.16356111E+04 EK= 0.53186E+02 SP= 0.11E+03 SK= 0.73E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163607729115E+04 -0.47758E+00 -0.12028E+00 2420 0.779E-01 0.592E-01
RMM: 2 -0.163613798263E+04 -0.60691E-01 -0.32956E-01 2930 0.294E-01 0.971E-01
RMM: 3 -0.163631787961E+04 -0.17990E+00 -0.54819E-02 2586 0.130E-01 0.261E+00
RMM: 4 -0.163653776050E+04 -0.21988E+00 -0.41764E-02 2503 0.111E-01 0.317E+00
RMM: 5 -0.163612455444E+04 0.41321E+00 -0.19894E-02 2485 0.841E-02 0.578E-01
RMM: 6 -0.163612476249E+04 -0.20805E-03 -0.91990E-03 2534 0.540E-02 0.481E-01
RMM: 7 -0.163611414960E+04 0.10613E-01 -0.37552E-03 2461 0.360E-02 0.356E-01
RMM: 8 -0.163611458888E+04 -0.43927E-03 -0.21311E-03 2502 0.271E-02 0.287E-01
RMM: 9 -0.163611286320E+04 0.17257E-02 -0.13861E-03 2513 0.196E-02 0.243E-01
RMM: 10 -0.163611151904E+04 0.13442E-02 -0.10889E-03 2540 0.194E-02 0.134E-01
RMM: 11 -0.163611140212E+04 0.11691E-03 -0.53667E-04 2492 0.138E-02 0.995E-02
RMM: 12 -0.163611098374E+04 0.41838E-03 -0.16078E-04 2318 0.829E-03 0.380E-02
RMM: 13 -0.163611096607E+04 0.17673E-04 -0.50344E-05 1816 0.430E-03 0.189E-02
RMM: 14 -0.163611096159E+04 0.44856E-05 -0.16437E-05 1454 0.244E-03
4036 T= 1449. E= -.14735930E+04 F= -.16361110E+04 E0= -.16361242E+04 EK= 0.53767E+02 SP= 0.11E+03 SK= 0.35E-02
Information: wavefunction orthogonal band 1207 0.8782
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163665386732E+04 -0.54290E+00 -0.12047E+00 2421 0.772E-01 0.580E-01
RMM: 2 -0.163671439671E+04 -0.60529E-01 -0.34816E-01 2945 0.296E-01 0.985E-01
RMM: 3 -0.163692672109E+04 -0.21232E+00 -0.56723E-02 2562 0.133E-01 0.283E+00
RMM: 4 -0.163701397666E+04 -0.87256E-01 -0.41214E-02 2576 0.104E-01 0.216E+00
RMM: 5 -0.163676403507E+04 0.24994E+00 -0.22277E-02 2501 0.819E-02 0.148E+00
RMM: 6 -0.163669290006E+04 0.71135E-01 -0.12516E-02 2524 0.623E-02 0.340E-01
RMM: 7 -0.163669432311E+04 -0.14230E-02 -0.48114E-03 2487 0.405E-02 0.369E-01
RMM: 8 -0.163669556541E+04 -0.12423E-02 -0.28761E-03 2529 0.284E-02 0.363E-01
RMM: 9 -0.163669158493E+04 0.39805E-02 -0.19416E-03 2550 0.230E-02 0.232E-01
RMM: 10 -0.163669012781E+04 0.14571E-02 -0.10650E-03 2512 0.192E-02 0.146E-01
RMM: 11 -0.163668984772E+04 0.28009E-03 -0.49303E-04 2447 0.147E-02 0.979E-02
RMM: 12 -0.163668966085E+04 0.18687E-03 -0.16576E-04 2310 0.877E-03 0.508E-02
RMM: 13 -0.163668962673E+04 0.34114E-04 -0.52336E-05 1911 0.469E-03 0.218E-02
RMM: 14 -0.163668962304E+04 0.36984E-05 -0.18107E-05 1456 0.256E-03
4037 T= 1468. E= -.14736010E+04 F= -.16366896E+04 E0= -.16367012E+04 EK= 0.54457E+02 SP= 0.11E+03 SK= 0.68E-02
Information: wavefunction orthogonal band 1209 0.8533
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163717676712E+04 -0.48714E+00 -0.12330E+00 2420 0.777E-01 0.585E-01
RMM: 2 -0.163722641962E+04 -0.49653E-01 -0.35728E-01 2956 0.300E-01 0.608E-01
RMM: 3 -0.163756524845E+04 -0.33883E+00 -0.64863E-02 2561 0.138E-01 0.256E+00
RMM: 4 -0.163728997745E+04 0.27527E+00 -0.38953E-02 2466 0.111E-01 0.148E+00
RMM: 5 -0.163721623652E+04 0.73741E-01 -0.12695E-02 2453 0.722E-02 0.435E-01
RMM: 6 -0.163728790973E+04 -0.71673E-01 -0.82138E-03 2605 0.445E-02 0.161E+00
RMM: 7 -0.163721846650E+04 0.69443E-01 -0.39976E-03 2481 0.354E-02 0.388E-01
RMM: 8 -0.163722206943E+04 -0.36029E-02 -0.36431E-03 2581 0.319E-02 0.437E-01
RMM: 9 -0.163721444105E+04 0.76284E-02 -0.19750E-03 2533 0.252E-02 0.191E-01
RMM: 10 -0.163721404952E+04 0.39153E-03 -0.93043E-04 2491 0.188E-02 0.115E-01
RMM: 11 -0.163721419051E+04 -0.14099E-03 -0.55300E-04 2501 0.139E-02 0.107E-01
RMM: 12 -0.163721372949E+04 0.46102E-03 -0.23150E-04 2392 0.924E-03 0.590E-02
RMM: 13 -0.163721364408E+04 0.85413E-04 -0.61963E-05 2064 0.528E-03 0.306E-02
RMM: 14 -0.163721363290E+04 0.11182E-04 -0.21101E-05 1532 0.278E-03 0.176E-02
RMM: 15 -0.163721363348E+04 -0.58879E-06 -0.80596E-06 1373 0.170E-03
4038 T= 1486. E= -.14736189E+04 F= -.16372136E+04 E0= -.16372194E+04 EK= 0.55111E+02 SP= 0.11E+03 SK= 0.90E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163747495099E+04 -0.26132E+00 -0.12979E+00 2426 0.790E-01 0.576E-01
RMM: 2 -0.163759790096E+04 -0.12295E+00 -0.38182E-01 2939 0.309E-01 0.154E+00
RMM: 3 -0.163758644213E+04 0.11459E-01 -0.51874E-02 2606 0.129E-01 0.166E+00
RMM: 4 -0.163780742961E+04 -0.22099E+00 -0.41937E-02 2523 0.109E-01 0.260E+00
RMM: 5 -0.163760637638E+04 0.20105E+00 -0.23407E-02 2515 0.841E-02 0.133E+00
RMM: 6 -0.163751613163E+04 0.90245E-01 -0.90444E-03 2475 0.574E-02 0.288E-01
RMM: 7 -0.163751777507E+04 -0.16434E-02 -0.39739E-03 2528 0.357E-02 0.326E-01
RMM: 8 -0.163751542754E+04 0.23475E-02 -0.21832E-03 2488 0.271E-02 0.218E-01
RMM: 9 -0.163751977183E+04 -0.43443E-02 -0.22737E-03 2620 0.236E-02 0.339E-01
RMM: 10 -0.163751479194E+04 0.49799E-02 -0.15052E-03 2582 0.208E-02 0.155E-01
RMM: 11 -0.163751426838E+04 0.52356E-03 -0.43352E-04 2415 0.140E-02 0.737E-02
RMM: 12 -0.163751420489E+04 0.63498E-04 -0.12734E-04 2294 0.754E-03 0.432E-02
RMM: 13 -0.163751417676E+04 0.28124E-04 -0.48000E-05 1802 0.403E-03 0.188E-02
RMM: 14 -0.163751417600E+04 0.76448E-06 -0.15423E-05 1434 0.241E-03
4039 T= 1498. E= -.14736331E+04 F= -.16375142E+04 E0= -.16375120E+04 EK= 0.55561E+02 SP= 0.11E+03 SK= 0.99E-02
Information: wavefunction orthogonal band 1203 0.8772
Information: wavefunction orthogonal band 1210 0.8851
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163748770496E+04 0.26472E-01 -0.12942E+00 2420 0.802E-01 0.574E-01
RMM: 2 -0.163778803903E+04 -0.30033E+00 -0.37352E-01 2902 0.313E-01 0.283E+00
RMM: 3 -0.163755309001E+04 0.23495E+00 -0.58667E-02 2577 0.138E-01 0.116E+00
RMM: 4 -0.163763718063E+04 -0.84091E-01 -0.43869E-02 2579 0.107E-01 0.138E+00
RMM: 5 -0.163753254241E+04 0.10464E+00 -0.15908E-02 2459 0.742E-02 0.468E-01
RMM: 6 -0.163756935627E+04 -0.36814E-01 -0.74281E-03 2618 0.411E-02 0.952E-01
RMM: 7 -0.163752867856E+04 0.40678E-01 -0.54508E-03 2554 0.377E-02 0.344E-01
RMM: 8 -0.163753665414E+04 -0.79756E-02 -0.49945E-03 2645 0.350E-02 0.560E-01
RMM: 9 -0.163752511558E+04 0.11539E-01 -0.25143E-03 2526 0.288E-02 0.187E-01
RMM: 10 -0.163752474469E+04 0.37089E-03 -0.11456E-03 2478 0.211E-02 0.123E-01
RMM: 11 -0.163752459702E+04 0.14767E-03 -0.39471E-04 2419 0.132E-02 0.816E-02
RMM: 12 -0.163752447174E+04 0.12528E-03 -0.14291E-04 2323 0.740E-03 0.447E-02
RMM: 13 -0.163752441140E+04 0.60331E-04 -0.56297E-05 1951 0.417E-03 0.210E-02
RMM: 14 -0.163752440154E+04 0.98639E-05 -0.16870E-05 1464 0.249E-03
4040 T= 1503. E= -.14736247E+04 F= -.16375244E+04 E0= -.16375142E+04 EK= 0.55746E+02 SP= 0.11E+03 SK= 0.99E-02
Information: wavefunction orthogonal band 1208 0.8737
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163734706893E+04 0.17734E+00 -0.13618E+00 2420 0.825E-01 0.583E-01
RMM: 2 -0.163745079922E+04 -0.10373E+00 -0.37218E-01 2920 0.317E-01 0.144E+00
RMM: 3 -0.163748553564E+04 -0.34736E-01 -0.55800E-02 2612 0.132E-01 0.191E+00
RMM: 4 -0.163799302778E+04 -0.50749E+00 -0.52911E-02 2543 0.116E-01 0.380E+00
RMM: 5 -0.163741826210E+04 0.57477E+00 -0.29470E-02 2518 0.957E-02 0.887E-01
RMM: 6 -0.163739464136E+04 0.23621E-01 -0.10879E-02 2498 0.620E-02 0.461E-01
RMM: 7 -0.163738715308E+04 0.74883E-02 -0.42794E-03 2495 0.382E-02 0.314E-01
RMM: 8 -0.163738654072E+04 0.61237E-03 -0.19404E-03 2454 0.273E-02 0.262E-01
RMM: 9 -0.163738858691E+04 -0.20462E-02 -0.17605E-03 2555 0.223E-02 0.294E-01
RMM: 10 -0.163738571895E+04 0.28680E-02 -0.13011E-03 2571 0.191E-02 0.164E-01
RMM: 11 -0.163738497822E+04 0.74073E-03 -0.50733E-04 2452 0.145E-02 0.821E-02
RMM: 12 -0.163738485737E+04 0.12085E-03 -0.15712E-04 2321 0.835E-03 0.455E-02
RMM: 13 -0.163738481505E+04 0.42322E-04 -0.56227E-05 1958 0.440E-03 0.255E-02
RMM: 14 -0.163738479169E+04 0.23360E-04 -0.18412E-05 1490 0.263E-03 0.115E-02
RMM: 15 -0.163738479099E+04 0.69635E-06 -0.70797E-06 1373 0.163E-03
4041 T= 1504. E= -.14736049E+04 F= -.16373848E+04 E0= -.16373696E+04 EK= 0.55790E+02 SP= 0.11E+03 SK= 0.96E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163727165903E+04 0.11313E+00 -0.14245E+00 2421 0.830E-01 0.566E-01
RMM: 2 -0.163736659439E+04 -0.94935E-01 -0.41491E-01 2937 0.325E-01 0.142E+00
RMM: 3 -0.163742599924E+04 -0.59405E-01 -0.58164E-02 2619 0.136E-01 0.197E+00
RMM: 4 -0.163781721302E+04 -0.39121E+00 -0.46990E-02 2580 0.108E-01 0.315E+00
RMM: 5 -0.163734627109E+04 0.47094E+00 -0.26765E-02 2527 0.887E-02 0.971E-01
RMM: 6 -0.163732663433E+04 0.19637E-01 -0.10935E-02 2500 0.600E-02 0.496E-01
RMM: 7 -0.163731664172E+04 0.99926E-02 -0.47547E-03 2499 0.395E-02 0.308E-01
RMM: 8 -0.163731977427E+04 -0.31326E-02 -0.25627E-03 2509 0.287E-02 0.366E-01
RMM: 9 -0.163731774793E+04 0.20263E-02 -0.21117E-03 2572 0.231E-02 0.266E-01
RMM: 10 -0.163731494936E+04 0.27986E-02 -0.12141E-03 2547 0.195E-02 0.142E-01
RMM: 11 -0.163731464164E+04 0.30773E-03 -0.46638E-04 2441 0.142E-02 0.797E-02
RMM: 12 -0.163731453218E+04 0.10945E-03 -0.17419E-04 2314 0.865E-03 0.515E-02
RMM: 13 -0.163731446375E+04 0.68432E-04 -0.57341E-05 1976 0.471E-03 0.241E-02
RMM: 14 -0.163731445068E+04 0.13066E-04 -0.19414E-05 1490 0.266E-03 0.149E-02
RMM: 15 -0.163731444784E+04 0.28462E-05 -0.83172E-06 1376 0.173E-03
4042 T= 1506. E= -.14736019E+04 F= -.16373144E+04 E0= -.16373002E+04 EK= 0.55884E+02 SP= 0.11E+03 SK= 0.90E-02
Information: wavefunction orthogonal band 1205 0.8952
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163729765881E+04 0.16792E-01 -0.14258E+00 2423 0.820E-01 0.543E-01
RMM: 2 -0.163734725792E+04 -0.49599E-01 -0.43046E-01 2964 0.324E-01 0.509E-01
RMM: 3 -0.163773000591E+04 -0.38275E+00 -0.69906E-02 2582 0.145E-01 0.308E+00
RMM: 4 -0.163758912670E+04 0.14088E+00 -0.33394E-02 2466 0.106E-01 0.280E+00
RMM: 5 -0.163735934636E+04 0.22978E+00 -0.14323E-02 2529 0.724E-02 0.734E-01
RMM: 6 -0.163735285626E+04 0.64901E-02 -0.84758E-03 2547 0.509E-02 0.499E-01
RMM: 7 -0.163734699594E+04 0.58603E-02 -0.30958E-03 2463 0.324E-02 0.375E-01
RMM: 8 -0.163734486829E+04 0.21277E-02 -0.17375E-03 2480 0.251E-02 0.285E-01
RMM: 9 -0.163734653311E+04 -0.16648E-02 -0.15832E-03 2576 0.202E-02 0.269E-01
RMM: 10 -0.163734392050E+04 0.26126E-02 -0.12603E-03 2588 0.191E-02 0.189E-01
RMM: 11 -0.163734303837E+04 0.88212E-03 -0.61913E-04 2502 0.151E-02 0.880E-02
RMM: 12 -0.163734283423E+04 0.20415E-03 -0.18718E-04 2351 0.887E-03 0.496E-02
RMM: 13 -0.163734278455E+04 0.49677E-04 -0.56014E-05 1937 0.486E-03 0.254E-02
RMM: 14 -0.163734278187E+04 0.26804E-05 -0.19837E-05 1526 0.265E-03
4043 T= 1511. E= -.14736087E+04 F= -.16373428E+04 E0= -.16373338E+04 EK= 0.56061E+02 SP= 0.11E+03 SK= 0.81E-02
Information: wavefunction orthogonal band 1208 0.8505
Information: wavefunction orthogonal band 1209 0.8891
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163729965169E+04 0.43133E-01 -0.14132E+00 2420 0.827E-01 0.587E-01
RMM: 2 -0.163734696768E+04 -0.47316E-01 -0.41211E-01 2946 0.323E-01 0.549E-01
RMM: 3 -0.163781062914E+04 -0.46366E+00 -0.72763E-02 2558 0.148E-01 0.355E+00
RMM: 4 -0.163772081672E+04 0.89812E-01 -0.40196E-02 2484 0.114E-01 0.325E+00
RMM: 5 -0.163734804657E+04 0.37277E+00 -0.16337E-02 2484 0.805E-02 0.472E-01
RMM: 6 -0.163736141819E+04 -0.13372E-01 -0.10889E-02 2595 0.530E-02 0.597E-01
RMM: 7 -0.163734539595E+04 0.16022E-01 -0.40282E-03 2466 0.360E-02 0.314E-01
RMM: 8 -0.163734385961E+04 0.15363E-02 -0.23205E-03 2509 0.272E-02 0.212E-01
RMM: 9 -0.163734660081E+04 -0.27412E-02 -0.16286E-03 2553 0.219E-02 0.269E-01
RMM: 10 -0.163734501432E+04 0.15865E-02 -0.13991E-03 2597 0.187E-02 0.209E-01
RMM: 11 -0.163734289425E+04 0.21201E-02 -0.65426E-04 2499 0.155E-02 0.974E-02
RMM: 12 -0.163734270182E+04 0.19243E-03 -0.18048E-04 2324 0.883E-03 0.458E-02
RMM: 13 -0.163734268363E+04 0.18187E-04 -0.64900E-05 2051 0.465E-03 0.331E-02
RMM: 14 -0.163734265935E+04 0.24282E-04 -0.22374E-05 1560 0.281E-03 0.166E-02
RMM: 15 -0.163734265696E+04 0.23873E-05 -0.75451E-06 1377 0.173E-03
4044 T= 1515. E= -.14736064E+04 F= -.16373427E+04 E0= -.16373388E+04 EK= 0.56209E+02 SP= 0.11E+03 SK= 0.69E-02
Information: wavefunction orthogonal band 1202 0.8718
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163724715001E+04 0.95509E-01 -0.14340E+00 2420 0.840E-01 0.604E-01
RMM: 2 -0.163742115976E+04 -0.17401E+00 -0.40518E-01 2917 0.325E-01 0.201E+00
RMM: 3 -0.163734549651E+04 0.75663E-01 -0.59549E-02 2622 0.137E-01 0.154E+00
RMM: 4 -0.163740299381E+04 -0.57497E-01 -0.39444E-02 2555 0.104E-01 0.131E+00
RMM: 5 -0.163733693932E+04 0.66054E-01 -0.15129E-02 2471 0.712E-02 0.103E+00
RMM: 6 -0.163729380513E+04 0.43134E-01 -0.60520E-03 2534 0.415E-02 0.410E-01
RMM: 7 -0.163729274521E+04 0.10599E-02 -0.45630E-03 2550 0.355E-02 0.349E-01
RMM: 8 -0.163729741023E+04 -0.46650E-02 -0.39126E-03 2628 0.311E-02 0.467E-01
RMM: 9 -0.163728986985E+04 0.75404E-02 -0.25775E-03 2583 0.274E-02 0.226E-01
RMM: 10 -0.163728884476E+04 0.10251E-02 -0.11485E-03 2483 0.214E-02 0.119E-01
RMM: 11 -0.163728863168E+04 0.21308E-03 -0.35278E-04 2415 0.131E-02 0.583E-02
RMM: 12 -0.163728856603E+04 0.65654E-04 -0.94174E-05 2278 0.623E-03 0.298E-02
RMM: 13 -0.163728855404E+04 0.11988E-04 -0.38359E-05 1717 0.336E-03 0.192E-02
RMM: 14 -0.163728854464E+04 0.93996E-05 -0.13108E-05 1405 0.217E-03
4045 T= 1518. E= -.14735937E+04 F= -.16372885E+04 E0= -.16372873E+04 EK= 0.56299E+02 SP= 0.11E+03 SK= 0.55E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163729260764E+04 -0.40536E-02 -0.13948E+00 2422 0.830E-01 0.607E-01
RMM: 2 -0.163749897285E+04 -0.20637E+00 -0.40512E-01 2921 0.322E-01 0.210E+00
RMM: 3 -0.163740142768E+04 0.97545E-01 -0.60845E-02 2598 0.138E-01 0.173E+00
RMM: 4 -0.163748590351E+04 -0.84476E-01 -0.51057E-02 2549 0.115E-01 0.160E+00
RMM: 5 -0.163752640068E+04 -0.40497E-01 -0.28310E-02 2522 0.893E-02 0.192E+00
RMM: 6 -0.163733768544E+04 0.18872E+00 -0.10550E-02 2486 0.581E-02 0.401E-01
RMM: 7 -0.163733651017E+04 0.11753E-02 -0.56609E-03 2559 0.407E-02 0.316E-01
RMM: 8 -0.163734262151E+04 -0.61113E-02 -0.36034E-03 2531 0.313E-02 0.473E-01
RMM: 9 -0.163733418714E+04 0.84344E-02 -0.20010E-03 2509 0.251E-02 0.179E-01
RMM: 10 -0.163733394326E+04 0.24388E-03 -0.10227E-03 2478 0.199E-02 0.158E-01
RMM: 11 -0.163733360130E+04 0.34196E-03 -0.43218E-04 2437 0.140E-02 0.800E-02
RMM: 12 -0.163733349941E+04 0.10190E-03 -0.14419E-04 2330 0.757E-03 0.510E-02
RMM: 13 -0.163733344070E+04 0.58705E-04 -0.51651E-05 1846 0.434E-03 0.199E-02
RMM: 14 -0.163733343692E+04 0.37799E-05 -0.18717E-05 1485 0.258E-03
4046 T= 1522. E= -.14735787E+04 F= -.16373334E+04 E0= -.16373325E+04 EK= 0.56475E+02 SP= 0.11E+03 SK= 0.39E-02
Information: wavefunction orthogonal band 1204 0.8824
Information: wavefunction orthogonal band 1209 0.8803
Information: wavefunction orthogonal band 1210 0.8874
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163761749610E+04 -0.28406E+00 -0.13190E+00 2422 0.812E-01 0.603E-01
RMM: 2 -0.163765502033E+04 -0.37524E-01 -0.37841E-01 2944 0.309E-01 0.431E-01
RMM: 3 -0.163857792953E+04 -0.92291E+00 -0.86001E-02 2551 0.159E-01 0.565E+00
RMM: 4 -0.163769637469E+04 0.88155E+00 -0.39513E-02 2454 0.120E-01 0.858E-01
RMM: 5 -0.163773381009E+04 -0.37435E-01 -0.17351E-02 2574 0.753E-02 0.120E+00
RMM: 6 -0.163766728682E+04 0.66523E-01 -0.98483E-03 2497 0.525E-02 0.639E-01
RMM: 7 -0.163765862218E+04 0.86646E-02 -0.47966E-03 2490 0.409E-02 0.355E-01
RMM: 8 -0.163765636361E+04 0.22586E-02 -0.14832E-03 2431 0.252E-02 0.166E-01
RMM: 9 -0.163765648061E+04 -0.11700E-03 -0.95657E-04 2464 0.195E-02 0.175E-01
RMM: 10 -0.163765701105E+04 -0.53044E-03 -0.79253E-04 2543 0.168E-02 0.150E-01
RMM: 11 -0.163765759860E+04 -0.58755E-03 -0.66763E-04 2590 0.126E-02 0.158E-01
RMM: 12 -0.163765607402E+04 0.15246E-02 -0.25354E-04 2389 0.951E-03 0.519E-02
RMM: 13 -0.163765602792E+04 0.46107E-04 -0.63571E-05 2005 0.524E-03 0.205E-02
RMM: 14 -0.163765602784E+04 0.72454E-07 -0.23125E-05 1567 0.264E-03
4047 T= 1534. E= -.14735813E+04 F= -.16376560E+04 E0= -.16376526E+04 EK= 0.56890E+02 SP= 0.11E+03 SK= 0.22E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163821419224E+04 -0.55816E+00 -0.13168E+00 2421 0.812E-01 0.611E-01
RMM: 2 -0.163861318469E+04 -0.39899E+00 -0.40439E-01 2906 0.314E-01 0.334E+00
RMM: 3 -0.163827776609E+04 0.33542E+00 -0.64777E-02 2559 0.145E-01 0.111E+00
RMM: 4 -0.163860011628E+04 -0.32235E+00 -0.62304E-02 2591 0.119E-01 0.236E+00
RMM: 5 -0.163840040390E+04 0.19971E+00 -0.32863E-02 2524 0.924E-02 0.162E+00
RMM: 6 -0.163825552306E+04 0.14488E+00 -0.14416E-02 2502 0.674E-02 0.330E-01
RMM: 7 -0.163825636135E+04 -0.83830E-03 -0.67434E-03 2597 0.419E-02 0.327E-01
RMM: 8 -0.163825710596E+04 -0.74460E-03 -0.25164E-03 2462 0.295E-02 0.305E-01
RMM: 9 -0.163825553400E+04 0.15720E-02 -0.15051E-03 2484 0.214E-02 0.252E-01
RMM: 10 -0.163825359690E+04 0.19371E-02 -0.97000E-04 2484 0.189E-02 0.122E-01
RMM: 11 -0.163825340463E+04 0.19227E-03 -0.33072E-04 2410 0.124E-02 0.732E-02
RMM: 12 -0.163825329167E+04 0.11296E-03 -0.11283E-04 2280 0.689E-03 0.380E-02
RMM: 13 -0.163825327255E+04 0.19118E-04 -0.44721E-05 1759 0.384E-03 0.183E-02
RMM: 14 -0.163825326818E+04 0.43686E-05 -0.16556E-05 1437 0.242E-03
4048 T= 1551. E= -.14735922E+04 F= -.16382533E+04 E0= -.16382469E+04 EK= 0.57541E+02 SP= 0.11E+03 SK= 0.58E-03
Information: wavefunction orthogonal band 1206 0.8929
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163893112067E+04 -0.67785E+00 -0.13076E+00 2420 0.815E-01 0.624E-01
RMM: 2 -0.163912948636E+04 -0.19837E+00 -0.38767E-01 2914 0.310E-01 0.231E+00
RMM: 3 -0.163902585331E+04 0.10363E+00 -0.57742E-02 2578 0.136E-01 0.151E+00
RMM: 4 -0.163948471678E+04 -0.45886E+00 -0.54991E-02 2576 0.111E-01 0.281E+00
RMM: 5 -0.163902268700E+04 0.46203E+00 -0.31127E-02 2537 0.921E-02 0.123E+00
RMM: 6 -0.163897227768E+04 0.50409E-01 -0.12402E-02 2497 0.636E-02 0.397E-01
RMM: 7 -0.163897243505E+04 -0.15737E-03 -0.50410E-03 2523 0.404E-02 0.317E-01
RMM: 8 -0.163898139274E+04 -0.89577E-02 -0.37815E-03 2581 0.302E-02 0.405E-01
RMM: 9 -0.163897161183E+04 0.97809E-02 -0.23038E-03 2548 0.245E-02 0.204E-01
RMM: 10 -0.163897083670E+04 0.77513E-03 -0.13909E-03 2543 0.210E-02 0.163E-01
RMM: 11 -0.163897021571E+04 0.62099E-03 -0.53933E-04 2461 0.147E-02 0.101E-01
RMM: 12 -0.163897000342E+04 0.21229E-03 -0.18566E-04 2306 0.909E-03 0.490E-02
RMM: 13 -0.163896997383E+04 0.29586E-04 -0.57217E-05 1954 0.479E-03 0.234E-02
RMM: 14 -0.163896996853E+04 0.52996E-05 -0.21965E-05 1549 0.279E-03
4049 T= 1570. E= -.14736163E+04 F= -.16389700E+04 E0= -.16389645E+04 EK= 0.58251E+02 SP= 0.11E+03 SK= 0.89E-04
Information: wavefunction orthogonal band 1199 0.8921
Information: wavefunction orthogonal band 1208 0.8760
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163945199325E+04 -0.48202E+00 -0.12976E+00 2420 0.819E-01 0.606E-01
RMM: 2 -0.163952945184E+04 -0.77459E-01 -0.36561E-01 2910 0.305E-01 0.115E+00
RMM: 3 -0.163969520699E+04 -0.16576E+00 -0.57652E-02 2596 0.134E-01 0.271E+00
RMM: 4 -0.163971978320E+04 -0.24576E-01 -0.39530E-02 2486 0.111E-01 0.233E+00
RMM: 5 -0.163954697395E+04 0.17281E+00 -0.18898E-02 2491 0.783E-02 0.952E-01
RMM: 6 -0.163949817763E+04 0.48796E-01 -0.89716E-03 2512 0.524E-02 0.453E-01
RMM: 7 -0.163949137927E+04 0.67984E-02 -0.39920E-03 2497 0.364E-02 0.292E-01
RMM: 8 -0.163949049091E+04 0.88835E-03 -0.15499E-03 2433 0.250E-02 0.209E-01
RMM: 9 -0.163949457498E+04 -0.40841E-02 -0.18613E-03 2607 0.228E-02 0.326E-01
RMM: 10 -0.163949123054E+04 0.33444E-02 -0.15096E-03 2623 0.191E-02 0.219E-01
RMM: 11 -0.163948999413E+04 0.12364E-02 -0.71948E-04 2512 0.164E-02 0.122E-01
RMM: 12 -0.163948972393E+04 0.27020E-03 -0.25488E-04 2388 0.103E-02 0.499E-02
RMM: 13 -0.163948967661E+04 0.47322E-04 -0.60945E-05 2036 0.504E-03 0.244E-02
RMM: 14 -0.163948967079E+04 0.58253E-05 -0.24185E-05 1572 0.283E-03
4050 T= 1582. E= -.14736474E+04 F= -.16394897E+04 E0= -.16394893E+04 EK= 0.58689E+02 SP= 0.11E+03 SK= 0.27E-02
Information: wavefunction orthogonal band 1204 0.8934
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163939378918E+04 0.95887E-01 -0.13148E+00 2420 0.827E-01 0.643E-01
RMM: 2 -0.163950101203E+04 -0.10722E+00 -0.36159E-01 2910 0.309E-01 0.142E+00
RMM: 3 -0.163958153127E+04 -0.80519E-01 -0.56922E-02 2601 0.133E-01 0.238E+00
RMM: 4 -0.163961725731E+04 -0.35726E-01 -0.49352E-02 2546 0.112E-01 0.168E+00
RMM: 5 -0.163960939323E+04 0.78641E-02 -0.27489E-02 2519 0.866E-02 0.192E+00
RMM: 6 -0.163943571654E+04 0.17368E+00 -0.12098E-02 2510 0.612E-02 0.417E-01
RMM: 7 -0.163943333873E+04 0.23778E-02 -0.61305E-03 2556 0.417E-02 0.289E-01
RMM: 8 -0.163943381836E+04 -0.47964E-03 -0.20448E-03 2449 0.276E-02 0.277E-01
RMM: 9 -0.163943535754E+04 -0.15392E-02 -0.20353E-03 2568 0.233E-02 0.322E-01
RMM: 10 -0.163943191284E+04 0.34447E-02 -0.15282E-03 2565 0.217E-02 0.174E-01
RMM: 11 -0.163943123884E+04 0.67400E-03 -0.53044E-04 2440 0.152E-02 0.957E-02
RMM: 12 -0.163943106265E+04 0.17619E-03 -0.18689E-04 2330 0.899E-03 0.506E-02
RMM: 13 -0.163943101599E+04 0.46668E-04 -0.57576E-05 2022 0.489E-03 0.260E-02
RMM: 14 -0.163943100434E+04 0.11647E-04 -0.22146E-05 1530 0.280E-03 0.158E-02
RMM: 15 -0.163943100319E+04 0.11511E-05 -0.89514E-06 1379 0.183E-03
4051 T= 1577. E= -.14736626E+04 F= -.16394310E+04 E0= -.16394366E+04 EK= 0.58486E+02 SP= 0.11E+03 SK= 0.91E-02
Information: wavefunction orthogonal band 1208 0.8866
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163858256765E+04 0.84844E+00 -0.14053E+00 2420 0.857E-01 0.638E-01
RMM: 2 -0.163867202779E+04 -0.89460E-01 -0.37481E-01 2903 0.320E-01 0.124E+00
RMM: 3 -0.163882265817E+04 -0.15063E+00 -0.62931E-02 2592 0.140E-01 0.263E+00
RMM: 4 -0.163923377806E+04 -0.41112E+00 -0.55942E-02 2557 0.116E-01 0.324E+00
RMM: 5 -0.163866710820E+04 0.56667E+00 -0.32814E-02 2517 0.983E-02 0.121E+00
RMM: 6 -0.163862412758E+04 0.42981E-01 -0.12644E-02 2496 0.655E-02 0.395E-01
RMM: 7 -0.163862416639E+04 -0.38809E-04 -0.55171E-03 2564 0.397E-02 0.316E-01
RMM: 8 -0.163862641724E+04 -0.22508E-02 -0.26539E-03 2490 0.281E-02 0.312E-01
RMM: 9 -0.163862444445E+04 0.19728E-02 -0.16966E-03 2519 0.215E-02 0.244E-01
RMM: 10 -0.163862219692E+04 0.22475E-02 -0.13486E-03 2539 0.214E-02 0.190E-01
RMM: 11 -0.163862149833E+04 0.69859E-03 -0.56855E-04 2449 0.158E-02 0.781E-02
RMM: 12 -0.163862142033E+04 0.78000E-04 -0.18067E-04 2314 0.889E-03 0.519E-02
RMM: 13 -0.163862137738E+04 0.42953E-04 -0.54471E-05 1965 0.491E-03 0.242E-02
RMM: 14 -0.163862137415E+04 0.32285E-05 -0.24472E-05 1582 0.282E-03
4052 T= 1550. E= -.14736383E+04 F= -.16386214E+04 E0= -.16386318E+04 EK= 0.57500E+02 SP= 0.11E+03 SK= 0.17E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163732978930E+04 0.12916E+01 -0.14902E+00 2420 0.892E-01 0.660E-01
RMM: 2 -0.163739745684E+04 -0.67668E-01 -0.38113E-01 2911 0.326E-01 0.939E-01
RMM: 3 -0.163769533787E+04 -0.29788E+00 -0.65975E-02 2565 0.143E-01 0.329E+00
RMM: 4 -0.163791783994E+04 -0.22250E+00 -0.58608E-02 2555 0.122E-01 0.318E+00
RMM: 5 -0.163742989058E+04 0.48795E+00 -0.31590E-02 2510 0.975E-02 0.137E+00
RMM: 6 -0.163737182238E+04 0.58068E-01 -0.13587E-02 2494 0.678E-02 0.401E-01
RMM: 7 -0.163737231569E+04 -0.49331E-03 -0.52542E-03 2524 0.419E-02 0.339E-01
RMM: 8 -0.163737779067E+04 -0.54750E-02 -0.36314E-03 2525 0.326E-02 0.379E-01
RMM: 9 -0.163737222732E+04 0.55633E-02 -0.24904E-03 2541 0.260E-02 0.251E-01
RMM: 10 -0.163737011847E+04 0.21089E-02 -0.15935E-03 2550 0.217E-02 0.158E-01
RMM: 11 -0.163736926769E+04 0.85078E-03 -0.54427E-04 2455 0.148E-02 0.622E-02
RMM: 12 -0.163736916043E+04 0.10726E-03 -0.14655E-04 2299 0.807E-03 0.357E-02
RMM: 13 -0.163736914549E+04 0.14947E-04 -0.53114E-05 1817 0.414E-03 0.218E-02
RMM: 14 -0.163736914519E+04 0.29165E-06 -0.20977E-05 1536 0.257E-03
4053 T= 1511. E= -.14735962E+04 F= -.16373691E+04 E0= -.16373836E+04 EK= 0.56047E+02 SP= 0.11E+03 SK= 0.22E-01
Information: wavefunction orthogonal band 1207 0.8932
Information: wavefunction orthogonal band 1209 0.8937
Information: wavefunction orthogonal band 1210 0.8702
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163621492349E+04 0.11542E+01 -0.14418E+00 2420 0.890E-01 0.609E-01
RMM: 2 -0.163633704951E+04 -0.12213E+00 -0.36573E-01 2900 0.320E-01 0.148E+00
RMM: 3 -0.163637133272E+04 -0.34283E-01 -0.56533E-02 2604 0.134E-01 0.216E+00
RMM: 4 -0.163637766539E+04 -0.63327E-02 -0.44066E-02 2546 0.107E-01 0.132E+00
RMM: 5 -0.163633818377E+04 0.39482E-01 -0.20043E-02 2479 0.800E-02 0.134E+00
RMM: 6 -0.163626357971E+04 0.74604E-01 -0.86068E-03 2504 0.501E-02 0.550E-01
RMM: 7 -0.163625618833E+04 0.73914E-02 -0.56442E-03 2546 0.406E-02 0.384E-01
RMM: 8 -0.163625880233E+04 -0.26140E-02 -0.31692E-03 2518 0.310E-02 0.390E-01
RMM: 9 -0.163625427703E+04 0.45253E-02 -0.22495E-03 2542 0.251E-02 0.268E-01
RMM: 10 -0.163625230750E+04 0.19695E-02 -0.13217E-03 2512 0.220E-02 0.139E-01
RMM: 11 -0.163625193259E+04 0.37491E-03 -0.42660E-04 2414 0.142E-02 0.598E-02
RMM: 12 -0.163625188797E+04 0.44627E-04 -0.11568E-04 2297 0.708E-03 0.368E-02
RMM: 13 -0.163625187031E+04 0.17659E-04 -0.42600E-05 1743 0.392E-03 0.219E-02
RMM: 14 -0.163625186652E+04 0.37889E-05 -0.16620E-05 1460 0.240E-03
4054 T= 1475. E= -.14735562E+04 F= -.16362519E+04 E0= -.16362691E+04 EK= 0.54722E+02 SP= 0.11E+03 SK= 0.20E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163569226741E+04 0.55960E+00 -0.13299E+00 2420 0.845E-01 0.588E-01
RMM: 2 -0.163592353128E+04 -0.23126E+00 -0.36148E-01 2907 0.310E-01 0.248E+00
RMM: 3 -0.163575924017E+04 0.16429E+00 -0.54483E-02 2562 0.135E-01 0.118E+00
RMM: 4 -0.163579977149E+04 -0.40531E-01 -0.33123E-02 2594 0.953E-02 0.107E+00
RMM: 5 -0.163573165099E+04 0.68121E-01 -0.12973E-02 2457 0.656E-02 0.419E-01
RMM: 6 -0.163578031961E+04 -0.48669E-01 -0.78219E-03 2588 0.418E-02 0.964E-01
RMM: 7 -0.163573411018E+04 0.46209E-01 -0.53203E-03 2555 0.366E-02 0.375E-01
RMM: 8 -0.163574028050E+04 -0.61703E-02 -0.47603E-03 2637 0.343E-02 0.484E-01
RMM: 9 -0.163573046221E+04 0.98183E-02 -0.28073E-03 2570 0.278E-02 0.263E-01
RMM: 10 -0.163572861261E+04 0.18496E-02 -0.11971E-03 2486 0.213E-02 0.113E-01
RMM: 11 -0.163572838551E+04 0.22710E-03 -0.35201E-04 2364 0.124E-02 0.666E-02
RMM: 12 -0.163572833819E+04 0.47326E-04 -0.11110E-04 2265 0.673E-03 0.402E-02
RMM: 13 -0.163572831346E+04 0.24729E-04 -0.38988E-05 1721 0.377E-03 0.198E-02
RMM: 14 -0.163572830986E+04 0.36002E-05 -0.16016E-05 1460 0.232E-03
4055 T= 1455. E= -.14735502E+04 F= -.16357283E+04 E0= -.16357455E+04 EK= 0.53984E+02 SP= 0.11E+03 SK= 0.15E-01
Information: wavefunction orthogonal band 1204 0.8823
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163584492842E+04 -0.11661E+00 -0.13498E+00 2421 0.858E-01 0.600E-01
RMM: 2 -0.163591979623E+04 -0.74868E-01 -0.33838E-01 2915 0.306E-01 0.114E+00
RMM: 3 -0.163602721621E+04 -0.10742E+00 -0.51940E-02 2597 0.129E-01 0.233E+00
RMM: 4 -0.163604593868E+04 -0.18722E-01 -0.33859E-02 2543 0.967E-02 0.153E+00
RMM: 5 -0.163596893050E+04 0.77008E-01 -0.18374E-02 2509 0.720E-02 0.147E+00
RMM: 6 -0.163588379090E+04 0.85140E-01 -0.11589E-02 2525 0.590E-02 0.477E-01
RMM: 7 -0.163588232008E+04 0.14708E-02 -0.48572E-03 2507 0.406E-02 0.304E-01
RMM: 8 -0.163588218542E+04 0.13466E-03 -0.21995E-03 2466 0.280E-02 0.250E-01
RMM: 9 -0.163588691916E+04 -0.47337E-02 -0.25938E-03 2625 0.252E-02 0.363E-01
RMM: 10 -0.163588008190E+04 0.68373E-02 -0.17289E-03 2575 0.228E-02 0.153E-01
RMM: 11 -0.163587954262E+04 0.53928E-03 -0.52035E-04 2438 0.151E-02 0.888E-02
RMM: 12 -0.163587943526E+04 0.10736E-03 -0.15854E-04 2283 0.841E-03 0.445E-02
RMM: 13 -0.163587941124E+04 0.24012E-04 -0.48464E-05 1831 0.442E-03 0.234E-02
RMM: 14 -0.163587940753E+04 0.37156E-05 -0.19175E-05 1518 0.260E-03
4056 T= 1454. E= -.14735672E+04 F= -.16358794E+04 E0= -.16358929E+04 EK= 0.53939E+02 SP= 0.11E+03 SK= 0.97E-02
Information: wavefunction orthogonal band 1204 0.8852
Information: wavefunction orthogonal band 1207 0.8765
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163643076249E+04 -0.55135E+00 -0.13991E+00 2420 0.872E-01 0.628E-01
RMM: 2 -0.163646610656E+04 -0.35344E-01 -0.34858E-01 2907 0.310E-01 0.470E-01
RMM: 3 -0.163738234531E+04 -0.91624E+00 -0.89094E-02 2560 0.161E-01 0.550E+00
RMM: 4 -0.163651474638E+04 0.86760E+00 -0.42623E-02 2444 0.123E-01 0.140E+00
RMM: 5 -0.163651108918E+04 0.36572E-02 -0.18277E-02 2494 0.836E-02 0.991E-01
RMM: 6 -0.163648502510E+04 0.26064E-01 -0.84196E-03 2579 0.460E-02 0.548E-01
RMM: 7 -0.163646948845E+04 0.15537E-01 -0.38985E-03 2473 0.373E-02 0.332E-01
RMM: 8 -0.163647142277E+04 -0.19343E-02 -0.25447E-03 2510 0.290E-02 0.324E-01
RMM: 9 -0.163647160133E+04 -0.17856E-03 -0.21238E-03 2561 0.238E-02 0.279E-01
RMM: 10 -0.163646801164E+04 0.35897E-02 -0.15792E-03 2567 0.213E-02 0.192E-01
RMM: 11 -0.163646697817E+04 0.10335E-02 -0.59146E-04 2459 0.161E-02 0.748E-02
RMM: 12 -0.163646692540E+04 0.52769E-04 -0.16611E-04 2301 0.868E-03 0.591E-02
RMM: 13 -0.163646685980E+04 0.65595E-04 -0.56821E-05 1984 0.471E-03 0.245E-02
RMM: 14 -0.163646685387E+04 0.59337E-05 -0.19920E-05 1509 0.261E-03
4057 T= 1465. E= -.14735896E+04 F= -.16364669E+04 E0= -.16364734E+04 EK= 0.54365E+02 SP= 0.11E+03 SK= 0.58E-02
Information: wavefunction orthogonal band 1195 0.8833
Information: wavefunction orthogonal band 1206 0.8946
Information: wavefunction orthogonal band 1209 0.8762
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163709011389E+04 -0.62325E+00 -0.13404E+00 2420 0.854E-01 0.660E-01
RMM: 2 -0.163719815776E+04 -0.10804E+00 -0.33829E-01 2886 0.306E-01 0.148E+00
RMM: 3 -0.163729177067E+04 -0.93613E-01 -0.57296E-02 2596 0.134E-01 0.251E+00
RMM: 4 -0.163729994754E+04 -0.81769E-02 -0.48084E-02 2532 0.114E-01 0.162E+00
RMM: 5 -0.163728073959E+04 0.19208E-01 -0.24098E-02 2509 0.830E-02 0.181E+00
RMM: 6 -0.163712998113E+04 0.15076E+00 -0.11119E-02 2501 0.585E-02 0.455E-01
RMM: 7 -0.163712652117E+04 0.34600E-02 -0.54653E-03 2527 0.419E-02 0.307E-01
RMM: 8 -0.163712818852E+04 -0.16673E-02 -0.21938E-03 2461 0.278E-02 0.314E-01
RMM: 9 -0.163712887039E+04 -0.68187E-03 -0.21874E-03 2585 0.241E-02 0.335E-01
RMM: 10 -0.163712546982E+04 0.34006E-02 -0.15148E-03 2557 0.224E-02 0.205E-01
RMM: 11 -0.163712479767E+04 0.67215E-03 -0.58326E-04 2454 0.161E-02 0.897E-02
RMM: 12 -0.163712468460E+04 0.11307E-03 -0.18418E-04 2308 0.908E-03 0.455E-02
RMM: 13 -0.163712464046E+04 0.44141E-04 -0.75496E-05 2166 0.486E-03 0.280E-02
RMM: 14 -0.163712461951E+04 0.20951E-04 -0.24166E-05 1582 0.292E-03 0.173E-02
RMM: 15 -0.163712461202E+04 0.74922E-05 -0.97047E-06 1379 0.195E-03
4058 T= 1480. E= -.14736167E+04 F= -.16371246E+04 E0= -.16371229E+04 EK= 0.54887E+02 SP= 0.11E+03 SK= 0.38E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163747771474E+04 -0.35310E+00 -0.13780E+00 2420 0.862E-01 0.691E-01
RMM: 2 -0.163759236934E+04 -0.11465E+00 -0.34783E-01 2884 0.313E-01 0.153E+00
RMM: 3 -0.163770508546E+04 -0.11272E+00 -0.60369E-02 2598 0.137E-01 0.272E+00
RMM: 4 -0.163768748843E+04 0.17597E-01 -0.50778E-02 2532 0.117E-01 0.157E+00
RMM: 5 -0.163765930182E+04 0.28187E-01 -0.24210E-02 2495 0.849E-02 0.173E+00
RMM: 6 -0.163751880286E+04 0.14050E+00 -0.10281E-02 2494 0.564E-02 0.508E-01
RMM: 7 -0.163751552720E+04 0.32757E-02 -0.57801E-03 2536 0.429E-02 0.340E-01
RMM: 8 -0.163751900444E+04 -0.34772E-02 -0.28444E-03 2499 0.305E-02 0.386E-01
RMM: 9 -0.163751621132E+04 0.27931E-02 -0.22923E-03 2559 0.250E-02 0.301E-01
RMM: 10 -0.163751372569E+04 0.24856E-02 -0.14760E-03 2529 0.231E-02 0.180E-01
RMM: 11 -0.163751306648E+04 0.65921E-03 -0.48045E-04 2423 0.152E-02 0.628E-02
RMM: 12 -0.163751303399E+04 0.32489E-04 -0.13709E-04 2309 0.773E-03 0.445E-02
RMM: 13 -0.163751298296E+04 0.51026E-04 -0.59678E-05 2033 0.430E-03 0.232E-02
RMM: 14 -0.163751296999E+04 0.12973E-04 -0.18768E-05 1496 0.264E-03 0.148E-02
RMM: 15 -0.163751296899E+04 0.99711E-06 -0.86512E-06 1375 0.180E-03
4059 T= 1487. E= -.14736310E+04 F= -.16375130E+04 E0= -.16375045E+04 EK= 0.55170E+02 SP= 0.11E+03 SK= 0.27E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163745982229E+04 0.53148E-01 -0.14395E+00 2420 0.877E-01 0.668E-01
RMM: 2 -0.163750199564E+04 -0.42173E-01 -0.35435E-01 2893 0.321E-01 0.562E-01
RMM: 3 -0.163814239594E+04 -0.64040E+00 -0.85851E-02 2552 0.158E-01 0.356E+00
RMM: 4 -0.163757575833E+04 0.56664E+00 -0.40192E-02 2449 0.118E-01 0.138E+00
RMM: 5 -0.163753823500E+04 0.37523E-01 -0.15409E-02 2617 0.691E-02 0.138E+00
RMM: 6 -0.163750941226E+04 0.28823E-01 -0.96533E-03 2504 0.531E-02 0.567E-01
RMM: 7 -0.163749838947E+04 0.11023E-01 -0.41712E-03 2468 0.384E-02 0.332E-01
RMM: 8 -0.163749781226E+04 0.57721E-03 -0.21154E-03 2469 0.281E-02 0.262E-01
RMM: 9 -0.163750345813E+04 -0.56459E-02 -0.25608E-03 2620 0.265E-02 0.392E-01
RMM: 10 -0.163749805440E+04 0.54037E-02 -0.21557E-03 2629 0.233E-02 0.217E-01
RMM: 11 -0.163749645786E+04 0.15965E-02 -0.81196E-04 2488 0.179E-02 0.950E-02
RMM: 12 -0.163749629523E+04 0.16263E-03 -0.25491E-04 2372 0.106E-02 0.569E-02
RMM: 13 -0.163749623514E+04 0.60091E-04 -0.68466E-05 2144 0.550E-03 0.267E-02
RMM: 14 -0.163749622958E+04 0.55576E-05 -0.21927E-05 1539 0.277E-03
4060 T= 1485. E= -.14736277E+04 F= -.16374962E+04 E0= -.16374840E+04 EK= 0.55077E+02 SP= 0.11E+03 SK= 0.20E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163711356338E+04 0.38267E+00 -0.15066E+00 2420 0.887E-01 0.631E-01
RMM: 2 -0.163722006159E+04 -0.10650E+00 -0.39070E-01 2900 0.330E-01 0.145E+00
RMM: 3 -0.163730298698E+04 -0.82925E-01 -0.59634E-02 2612 0.138E-01 0.241E+00
RMM: 4 -0.163739814048E+04 -0.95153E-01 -0.43437E-02 2518 0.112E-01 0.233E+00
RMM: 5 -0.163725054524E+04 0.14760E+00 -0.23364E-02 2504 0.844E-02 0.127E+00
RMM: 6 -0.163715864491E+04 0.91900E-01 -0.99383E-03 2499 0.577E-02 0.437E-01
RMM: 7 -0.163715635752E+04 0.22874E-02 -0.42236E-03 2509 0.382E-02 0.338E-01
RMM: 8 -0.163715770342E+04 -0.13459E-02 -0.22620E-03 2465 0.282E-02 0.320E-01
RMM: 9 -0.163715862171E+04 -0.91829E-03 -0.21845E-03 2583 0.238E-02 0.345E-01
RMM: 10 -0.163715435178E+04 0.42699E-02 -0.14699E-03 2550 0.225E-02 0.129E-01
RMM: 11 -0.163715418427E+04 0.16751E-03 -0.47825E-04 2434 0.147E-02 0.899E-02
RMM: 12 -0.163715403900E+04 0.14527E-03 -0.17195E-04 2310 0.852E-03 0.452E-02
RMM: 13 -0.163715399492E+04 0.44076E-04 -0.51930E-05 1906 0.447E-03 0.241E-02
RMM: 14 -0.163715398905E+04 0.58699E-05 -0.20933E-05 1533 0.264E-03
4061 T= 1474. E= -.14736245E+04 F= -.16371540E+04 E0= -.16371409E+04 EK= 0.54673E+02 SP= 0.11E+03 SK= 0.11E-02
Information: wavefunction orthogonal band 1206 0.8992
Information: wavefunction orthogonal band 1209 0.8787
Information: wavefunction orthogonal band 1210 0.8434
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163655699302E+04 0.59700E+00 -0.14482E+00 2421 0.877E-01 0.626E-01
RMM: 2 -0.163668408014E+04 -0.12709E+00 -0.37671E-01 2902 0.325E-01 0.185E+00
RMM: 3 -0.163668080573E+04 0.32744E-02 -0.55423E-02 2598 0.135E-01 0.180E+00
RMM: 4 -0.163672491882E+04 -0.44113E-01 -0.35680E-02 2515 0.104E-01 0.210E+00
RMM: 5 -0.163668187043E+04 0.43048E-01 -0.18708E-02 2502 0.779E-02 0.115E+00
RMM: 6 -0.163659837646E+04 0.83494E-01 -0.67532E-03 2511 0.481E-02 0.344E-01
RMM: 7 -0.163660049218E+04 -0.21157E-02 -0.50392E-03 2543 0.384E-02 0.369E-01
RMM: 8 -0.163660726277E+04 -0.67706E-02 -0.37024E-03 2574 0.312E-02 0.427E-01
RMM: 9 -0.163659837374E+04 0.88890E-02 -0.27968E-03 2582 0.272E-02 0.278E-01
RMM: 10 -0.163659623379E+04 0.21400E-02 -0.14411E-03 2512 0.234E-02 0.166E-01
RMM: 11 -0.163659594849E+04 0.28529E-03 -0.58731E-04 2450 0.154E-02 0.993E-02
RMM: 12 -0.163659567678E+04 0.27171E-03 -0.18328E-04 2305 0.905E-03 0.431E-02
RMM: 13 -0.163659562495E+04 0.51836E-04 -0.48547E-05 1851 0.445E-03 0.226E-02
RMM: 14 -0.163659561748E+04 0.74717E-05 -0.15948E-05 1439 0.242E-03
4062 T= 1458. E= -.14736198E+04 F= -.16365956E+04 E0= -.16365840E+04 EK= 0.54078E+02 SP= 0.11E+03 SK= 0.19E-03
Information: wavefunction orthogonal band 1203 0.8786
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163589472933E+04 0.70090E+00 -0.13938E+00 2420 0.868E-01 0.625E-01
RMM: 2 -0.163592743233E+04 -0.32703E-01 -0.34001E-01 2897 0.316E-01 0.350E-01
RMM: 3 -0.163690492560E+04 -0.97749E+00 -0.86409E-02 2550 0.158E-01 0.550E+00
RMM: 4 -0.163602254010E+04 0.88239E+00 -0.39563E-02 2439 0.121E-01 0.146E+00
RMM: 5 -0.163594687181E+04 0.75668E-01 -0.15141E-02 2553 0.751E-02 0.736E-01
RMM: 6 -0.163594641290E+04 0.45890E-03 -0.10461E-02 2556 0.514E-02 0.686E-01
RMM: 7 -0.163593408981E+04 0.12323E-01 -0.49982E-03 2489 0.399E-02 0.356E-01
RMM: 8 -0.163593100511E+04 0.30847E-02 -0.22258E-03 2459 0.284E-02 0.235E-01
RMM: 9 -0.163593039622E+04 0.60890E-03 -0.11185E-03 2462 0.219E-02 0.167E-01
RMM: 10 -0.163593287250E+04 -0.24763E-02 -0.11731E-03 2571 0.190E-02 0.235E-01
RMM: 11 -0.163593102342E+04 0.18491E-02 -0.89431E-04 2578 0.154E-02 0.138E-01
RMM: 12 -0.163593006630E+04 0.95712E-03 -0.34666E-04 2443 0.105E-02 0.689E-02
RMM: 13 -0.163592987306E+04 0.19324E-03 -0.85709E-05 2225 0.595E-03 0.288E-02
RMM: 14 -0.163592986070E+04 0.12360E-04 -0.27517E-05 1611 0.310E-03 0.165E-02
RMM: 15 -0.163592985965E+04 0.10487E-05 -0.96147E-06 1377 0.185E-03
4063 T= 1440. E= -.14736128E+04 F= -.16359299E+04 E0= -.16359210E+04 EK= 0.53415E+02 SP= 0.11E+03 SK= 0.21E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163526672431E+04 0.66314E+00 -0.14272E+00 2420 0.869E-01 0.626E-01
RMM: 2 -0.163530597455E+04 -0.39250E-01 -0.35382E-01 2896 0.319E-01 0.565E-01
RMM: 3 -0.163592127013E+04 -0.61530E+00 -0.79246E-02 2547 0.155E-01 0.439E+00
RMM: 4 -0.163561522748E+04 0.30604E+00 -0.42777E-02 2486 0.118E-01 0.280E+00
RMM: 5 -0.163532331175E+04 0.29192E+00 -0.16109E-02 2491 0.800E-02 0.713E-01
RMM: 6 -0.163531805069E+04 0.52611E-02 -0.10920E-02 2544 0.560E-02 0.531E-01
RMM: 7 -0.163530660302E+04 0.11448E-01 -0.51976E-03 2487 0.415E-02 0.369E-01
RMM: 8 -0.163530775371E+04 -0.11507E-02 -0.24315E-03 2474 0.296E-02 0.340E-01
RMM: 9 -0.163530712801E+04 0.62570E-03 -0.21148E-03 2561 0.238E-02 0.319E-01
RMM: 10 -0.163530377555E+04 0.33525E-02 -0.13736E-03 2534 0.215E-02 0.161E-01
RMM: 11 -0.163530335228E+04 0.42327E-03 -0.52794E-04 2429 0.157E-02 0.746E-02
RMM: 12 -0.163530331310E+04 0.39173E-04 -0.16692E-04 2303 0.883E-03 0.544E-02
RMM: 13 -0.163530326224E+04 0.50867E-04 -0.56797E-05 1939 0.464E-03 0.210E-02
RMM: 14 -0.163530325758E+04 0.46541E-05 -0.18371E-05 1487 0.248E-03
4064 T= 1425. E= -.14735973E+04 F= -.16353033E+04 E0= -.16352979E+04 EK= 0.52853E+02 SP= 0.11E+03 SK= 0.27E-02
Information: wavefunction orthogonal band 1208 0.8911
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163490524746E+04 0.39801E+00 -0.14056E+00 2420 0.863E-01 0.592E-01
RMM: 2 -0.163501355016E+04 -0.10830E+00 -0.35115E-01 2889 0.318E-01 0.162E+00
RMM: 3 -0.163502112147E+04 -0.75713E-02 -0.52776E-02 2610 0.131E-01 0.177E+00
RMM: 4 -0.163503182337E+04 -0.10702E-01 -0.23360E-02 2507 0.893E-02 0.164E+00
RMM: 5 -0.163497594957E+04 0.55874E-01 -0.10597E-02 2483 0.599E-02 0.758E-01
RMM: 6 -0.163494772117E+04 0.28228E-01 -0.59942E-03 2537 0.424E-02 0.399E-01
RMM: 7 -0.163494432017E+04 0.34010E-02 -0.37435E-03 2523 0.341E-02 0.290E-01
RMM: 8 -0.163495284809E+04 -0.85279E-02 -0.39734E-03 2651 0.302E-02 0.446E-01
RMM: 9 -0.163494345731E+04 0.93908E-02 -0.26780E-03 2603 0.268E-02 0.260E-01
RMM: 10 -0.163494150408E+04 0.19532E-02 -0.12444E-03 2496 0.213E-02 0.129E-01
RMM: 11 -0.163494125006E+04 0.25401E-03 -0.41360E-04 2406 0.134E-02 0.769E-02
RMM: 12 -0.163494114243E+04 0.10764E-03 -0.12530E-04 2288 0.728E-03 0.365E-02
RMM: 13 -0.163494111778E+04 0.24643E-04 -0.41642E-05 1741 0.376E-03 0.212E-02
RMM: 14 -0.163494110936E+04 0.84233E-05 -0.13415E-05 1408 0.225E-03
4065 T= 1418. E= -.14735933E+04 F= -.16349411E+04 E0= -.16349396E+04 EK= 0.52609E+02 SP= 0.11E+03 SK= 0.91E-02
Information: wavefunction orthogonal band 1210 0.8978
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163495612132E+04 -0.15004E-01 -0.14156E+00 2420 0.863E-01 0.591E-01
RMM: 2 -0.163512501955E+04 -0.16890E+00 -0.36587E-01 2888 0.322E-01 0.212E+00
RMM: 3 -0.163504469131E+04 0.80328E-01 -0.54749E-02 2581 0.135E-01 0.146E+00
RMM: 4 -0.163515591099E+04 -0.11122E+00 -0.34156E-02 2510 0.103E-01 0.224E+00
RMM: 5 -0.163506846778E+04 0.87443E-01 -0.17847E-02 2498 0.752E-02 0.106E+00
RMM: 6 -0.163499517848E+04 0.73289E-01 -0.67156E-03 2492 0.491E-02 0.301E-01
RMM: 7 -0.163500010043E+04 -0.49220E-02 -0.37034E-03 2534 0.344E-02 0.382E-01
RMM: 8 -0.163499950837E+04 0.59206E-03 -0.33805E-03 2583 0.293E-02 0.363E-01
RMM: 9 -0.163499384594E+04 0.56624E-02 -0.18266E-03 2506 0.254E-02 0.140E-01
RMM: 10 -0.163499365345E+04 0.19248E-03 -0.68249E-04 2441 0.169E-02 0.114E-01
RMM: 11 -0.163499338615E+04 0.26730E-03 -0.24243E-04 2337 0.103E-02 0.611E-02
RMM: 12 -0.163499331436E+04 0.71795E-04 -0.81618E-05 2180 0.567E-03 0.262E-02
RMM: 13 -0.163499331097E+04 0.33918E-05 -0.33004E-05 1652 0.319E-03
4066 T= 1424. E= -.14735995E+04 F= -.16349933E+04 E0= -.16349953E+04 EK= 0.52840E+02 SP= 0.11E+03 SK= 0.19E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163535207914E+04 -0.35876E+00 -0.14409E+00 2420 0.864E-01 0.600E-01
RMM: 2 -0.163553102578E+04 -0.17895E+00 -0.38315E-01 2898 0.327E-01 0.205E+00
RMM: 3 -0.163544875421E+04 0.82272E-01 -0.56493E-02 2598 0.137E-01 0.158E+00
RMM: 4 -0.163561168685E+04 -0.16293E+00 -0.44117E-02 2562 0.108E-01 0.200E+00
RMM: 5 -0.163550522533E+04 0.10646E+00 -0.21922E-02 2507 0.798E-02 0.150E+00
RMM: 6 -0.163539488147E+04 0.11034E+00 -0.11148E-02 2502 0.602E-02 0.406E-01
RMM: 7 -0.163539531682E+04 -0.43535E-03 -0.56847E-03 2562 0.410E-02 0.387E-01
RMM: 8 -0.163540271037E+04 -0.73936E-02 -0.40000E-03 2560 0.328E-02 0.479E-01
RMM: 9 -0.163539289319E+04 0.98172E-02 -0.26076E-03 2552 0.267E-02 0.246E-01
RMM: 10 -0.163539174669E+04 0.11465E-02 -0.13184E-03 2490 0.227E-02 0.145E-01
RMM: 11 -0.163539163319E+04 0.11350E-03 -0.58435E-04 2459 0.151E-02 0.114E-01
RMM: 12 -0.163539114136E+04 0.49183E-03 -0.18410E-04 2338 0.903E-03 0.371E-02
RMM: 13 -0.163539111617E+04 0.25192E-04 -0.53888E-05 1899 0.457E-03 0.274E-02
RMM: 14 -0.163539110910E+04 0.70658E-05 -0.21798E-05 1531 0.284E-03
4067 T= 1441. E= -.14736209E+04 F= -.16353911E+04 E0= -.16353949E+04 EK= 0.53470E+02 SP= 0.11E+03 SK= 0.31E-01
Information: wavefunction orthogonal band 1208 0.8813
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163580007793E+04 -0.40896E+00 -0.14716E+00 2420 0.874E-01 0.618E-01
RMM: 2 -0.163585137905E+04 -0.51301E-01 -0.37456E-01 2885 0.329E-01 0.777E-01
RMM: 3 -0.163624797281E+04 -0.39659E+00 -0.67940E-02 2565 0.147E-01 0.367E+00
RMM: 4 -0.163612711223E+04 0.12086E+00 -0.42695E-02 2489 0.118E-01 0.305E+00
RMM: 5 -0.163588279133E+04 0.24432E+00 -0.20162E-02 2487 0.859E-02 0.874E-01
RMM: 6 -0.163584487652E+04 0.37915E-01 -0.82049E-03 2506 0.542E-02 0.398E-01
RMM: 7 -0.163584345372E+04 0.14228E-02 -0.44212E-03 2514 0.373E-02 0.413E-01
RMM: 8 -0.163584529020E+04 -0.18365E-02 -0.29408E-03 2527 0.301E-02 0.340E-01
RMM: 9 -0.163584240667E+04 0.28835E-02 -0.22826E-03 2580 0.232E-02 0.236E-01
RMM: 10 -0.163583974329E+04 0.26634E-02 -0.13987E-03 2538 0.217E-02 0.166E-01
RMM: 11 -0.163583953062E+04 0.21266E-03 -0.73977E-04 2491 0.168E-02 0.111E-01
RMM: 12 -0.163583923062E+04 0.30000E-03 -0.24991E-04 2403 0.104E-02 0.599E-02
RMM: 13 -0.163583911100E+04 0.11962E-03 -0.69595E-05 2140 0.542E-03 0.285E-02
RMM: 14 -0.163583910241E+04 0.85920E-05 -0.23800E-05 1562 0.291E-03
4068 T= 1461. E= -.14736494E+04 F= -.16358391E+04 E0= -.16358420E+04 EK= 0.54197E+02 SP= 0.11E+03 SK= 0.41E-01
Information: wavefunction orthogonal band 1201 0.8956
Information: wavefunction orthogonal band 1210 0.8740
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163593754846E+04 -0.98437E-01 -0.15414E+00 2420 0.901E-01 0.665E-01
RMM: 2 -0.163606550234E+04 -0.12795E+00 -0.37085E-01 2857 0.337E-01 0.186E+00
RMM: 3 -0.163610925383E+04 -0.43751E-01 -0.64063E-02 2597 0.143E-01 0.224E+00
RMM: 4 -0.163607803083E+04 0.31223E-01 -0.27333E-02 2517 0.995E-02 0.134E+00
RMM: 5 -0.163601855547E+04 0.59475E-01 -0.12552E-02 2496 0.627E-02 0.121E+00
RMM: 6 -0.163598466429E+04 0.33891E-01 -0.86953E-03 2499 0.539E-02 0.573E-01
RMM: 7 -0.163597818784E+04 0.64764E-02 -0.32479E-03 2460 0.349E-02 0.332E-01
RMM: 8 -0.163597841142E+04 -0.22358E-03 -0.18241E-03 2457 0.261E-02 0.274E-01
RMM: 9 -0.163598187808E+04 -0.34667E-02 -0.24192E-03 2653 0.253E-02 0.357E-01
RMM: 10 -0.163597741357E+04 0.44645E-02 -0.18872E-03 2645 0.225E-02 0.172E-01
RMM: 11 -0.163597646445E+04 0.94912E-03 -0.68949E-04 2479 0.158E-02 0.118E-01
RMM: 12 -0.163597605636E+04 0.40809E-03 -0.22194E-04 2369 0.940E-03 0.572E-02
RMM: 13 -0.163597595966E+04 0.96697E-04 -0.59873E-05 2035 0.513E-03 0.241E-02
RMM: 14 -0.163597595138E+04 0.82793E-05 -0.22371E-05 1532 0.279E-03
4069 T= 1474. E= -.14736518E+04 F= -.16359760E+04 E0= -.16359765E+04 EK= 0.54678E+02 SP= 0.11E+03 SK= 0.49E-01
Information: wavefunction orthogonal band 1207 0.8675
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163564582635E+04 0.33013E+00 -0.15791E+00 2420 0.917E-01 0.659E-01
RMM: 2 -0.163584399042E+04 -0.19816E+00 -0.37058E-01 2847 0.342E-01 0.218E+00
RMM: 3 -0.163576182826E+04 0.82162E-01 -0.64802E-02 2611 0.144E-01 0.183E+00
RMM: 4 -0.163632247566E+04 -0.56065E+00 -0.64248E-02 2542 0.127E-01 0.376E+00
RMM: 5 -0.163576193286E+04 0.56054E+00 -0.36238E-02 2524 0.104E-01 0.136E+00
RMM: 6 -0.163568889545E+04 0.73037E-01 -0.13500E-02 2479 0.703E-02 0.409E-01
RMM: 7 -0.163568773129E+04 0.11642E-02 -0.69645E-03 2535 0.455E-02 0.378E-01
RMM: 8 -0.163568480264E+04 0.29287E-02 -0.26105E-03 2428 0.322E-02 0.222E-01
RMM: 9 -0.163568470242E+04 0.10022E-03 -0.16026E-03 2485 0.249E-02 0.177E-01
RMM: 10 -0.163568759000E+04 -0.28876E-02 -0.13336E-03 2554 0.198E-02 0.274E-01
RMM: 11 -0.163568479622E+04 0.27938E-02 -0.72577E-04 2521 0.143E-02 0.125E-01
RMM: 12 -0.163568418159E+04 0.61463E-03 -0.31344E-04 2405 0.101E-02 0.695E-02
RMM: 13 -0.163568403289E+04 0.14870E-03 -0.84754E-05 2214 0.590E-03 0.276E-02
RMM: 14 -0.163568401501E+04 0.17875E-04 -0.33254E-05 1648 0.329E-03 0.192E-02
RMM: 15 -0.163568401330E+04 0.17157E-05 -0.13117E-05 1392 0.222E-03
4070 T= 1477. E= -.14736294E+04 F= -.16356840E+04 E0= -.16356819E+04 EK= 0.54781E+02 SP= 0.11E+03 SK= 0.55E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163516590442E+04 0.51811E+00 -0.16096E+00 2420 0.925E-01 0.650E-01
RMM: 2 -0.163522233796E+04 -0.56434E-01 -0.38391E-01 2886 0.341E-01 0.804E-01
RMM: 3 -0.163572308065E+04 -0.50074E+00 -0.79672E-02 2598 0.154E-01 0.428E+00
RMM: 4 -0.163538852711E+04 0.33455E+00 -0.48224E-02 2501 0.122E-01 0.194E+00
RMM: 5 -0.163548900589E+04 -0.10048E+00 -0.33133E-02 2529 0.964E-02 0.290E+00
RMM: 6 -0.163520900758E+04 0.28000E+00 -0.18393E-02 2518 0.769E-02 0.477E-01
RMM: 7 -0.163521158920E+04 -0.25816E-02 -0.74247E-03 2491 0.526E-02 0.438E-01
RMM: 8 -0.163521834176E+04 -0.67526E-02 -0.47679E-03 2524 0.370E-02 0.467E-01
RMM: 9 -0.163520898623E+04 0.93555E-02 -0.31287E-03 2542 0.290E-02 0.255E-01
RMM: 10 -0.163520691898E+04 0.20672E-02 -0.16072E-03 2503 0.240E-02 0.189E-01
RMM: 11 -0.163520635620E+04 0.56279E-03 -0.77447E-04 2457 0.182E-02 0.123E-01
RMM: 12 -0.163520637859E+04 -0.22395E-04 -0.31575E-04 2422 0.113E-02 0.921E-02
RMM: 13 -0.163520599873E+04 0.37987E-03 -0.12259E-04 2331 0.675E-03 0.351E-02
RMM: 14 -0.163520597491E+04 0.23821E-04 -0.37614E-05 1693 0.363E-03 0.212E-02
RMM: 15 -0.163520597161E+04 0.32953E-05 -0.14090E-05 1417 0.226E-03
4071 T= 1475. E= -.14735974E+04 F= -.16352060E+04 E0= -.16352013E+04 EK= 0.54728E+02 SP= 0.11E+03 SK= 0.61E-01
Information: wavefunction orthogonal band 1209 0.8968
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163489401198E+04 0.31196E+00 -0.14931E+00 2420 0.875E-01 0.636E-01
RMM: 2 -0.163506617308E+04 -0.17216E+00 -0.40637E-01 2912 0.331E-01 0.226E+00
RMM: 3 -0.163499845031E+04 0.67723E-01 -0.59744E-02 2606 0.139E-01 0.161E+00
RMM: 4 -0.163511713206E+04 -0.11868E+00 -0.34052E-02 2571 0.103E-01 0.181E+00
RMM: 5 -0.163496877961E+04 0.14835E+00 -0.15038E-02 2490 0.681E-02 0.118E+00
RMM: 6 -0.163494466762E+04 0.24112E-01 -0.91597E-03 2504 0.571E-02 0.508E-01
RMM: 7 -0.163494075995E+04 0.39077E-02 -0.44471E-03 2521 0.362E-02 0.422E-01
RMM: 8 -0.163493655020E+04 0.42098E-02 -0.23613E-03 2464 0.300E-02 0.272E-01
RMM: 9 -0.163493697429E+04 -0.42409E-03 -0.16813E-03 2504 0.253E-02 0.273E-01
RMM: 10 -0.163493944414E+04 -0.24699E-02 -0.15374E-03 2592 0.211E-02 0.257E-01
RMM: 11 -0.163493577279E+04 0.36713E-02 -0.90043E-04 2550 0.154E-02 0.119E-01
RMM: 12 -0.163493520388E+04 0.56891E-03 -0.24198E-04 2335 0.101E-02 0.480E-02
RMM: 13 -0.163493514714E+04 0.56734E-04 -0.62302E-05 2041 0.514E-03 0.215E-02
RMM: 14 -0.163493514285E+04 0.42904E-05 -0.21724E-05 1546 0.273E-03
4072 T= 1479. E= -.14735879E+04 F= -.16349351E+04 E0= -.16349293E+04 EK= 0.54882E+02 SP= 0.11E+03 SK= 0.68E-01
Information: wavefunction orthogonal band 1208 0.8892
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163498605167E+04 -0.50905E-01 -0.13475E+00 2422 0.814E-01 0.625E-01
RMM: 2 -0.163525401821E+04 -0.26797E+00 -0.40156E-01 2915 0.318E-01 0.290E+00
RMM: 3 -0.163506682612E+04 0.18719E+00 -0.60987E-02 2569 0.141E-01 0.133E+00
RMM: 4 -0.163552164649E+04 -0.45482E+00 -0.51335E-02 2525 0.118E-01 0.351E+00
RMM: 5 -0.163504375426E+04 0.47789E+00 -0.23609E-02 2492 0.885E-02 0.598E-01
RMM: 6 -0.163504228849E+04 0.14658E-02 -0.10803E-02 2538 0.583E-02 0.599E-01
RMM: 7 -0.163502950805E+04 0.12780E-01 -0.47885E-03 2489 0.397E-02 0.392E-01
RMM: 8 -0.163502666715E+04 0.28409E-02 -0.22774E-03 2462 0.301E-02 0.218E-01
RMM: 9 -0.163502605119E+04 0.61596E-03 -0.11517E-03 2460 0.219E-02 0.146E-01
RMM: 10 -0.163502636840E+04 -0.31721E-03 -0.74211E-04 2515 0.160E-02 0.128E-01
RMM: 11 -0.163502702379E+04 -0.65539E-03 -0.55577E-04 2553 0.115E-02 0.162E-01
RMM: 12 -0.163502578695E+04 0.12368E-02 -0.20761E-04 2356 0.831E-03 0.650E-02
RMM: 13 -0.163502567852E+04 0.10843E-03 -0.80478E-05 2183 0.547E-03 0.308E-02
RMM: 14 -0.163502566420E+04 0.14318E-04 -0.28403E-05 1604 0.300E-03 0.182E-02
RMM: 15 -0.163502565834E+04 0.58589E-05 -0.10416E-05 1379 0.190E-03
4073 T= 1493. E= -.14735955E+04 F= -.16350257E+04 E0= -.16350218E+04 EK= 0.55402E+02 SP= 0.11E+03 SK= 0.72E-01
Information: wavefunction orthogonal band 1210 0.8717
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163529868620E+04 -0.27302E+00 -0.14001E+00 2421 0.841E-01 0.653E-01
RMM: 2 -0.163536214676E+04 -0.63461E-01 -0.40150E-01 2939 0.317E-01 0.911E-01
RMM: 3 -0.163570110924E+04 -0.33896E+00 -0.70146E-02 2550 0.147E-01 0.319E+00
RMM: 4 -0.163597377433E+04 -0.27267E+00 -0.54985E-02 2547 0.121E-01 0.434E+00
RMM: 5 -0.163537027881E+04 0.60350E+00 -0.27245E-02 2503 0.970E-02 0.964E-01
RMM: 6 -0.163535876377E+04 0.11515E-01 -0.14269E-02 2522 0.683E-02 0.617E-01
RMM: 7 -0.163534183779E+04 0.16926E-01 -0.54854E-03 2481 0.432E-02 0.387E-01
RMM: 8 -0.163534433986E+04 -0.25021E-02 -0.30644E-03 2493 0.322E-02 0.379E-01
RMM: 9 -0.163534583978E+04 -0.14999E-02 -0.26275E-03 2568 0.264E-02 0.397E-01
RMM: 10 -0.163533989299E+04 0.59468E-02 -0.15336E-03 2528 0.230E-02 0.178E-01
RMM: 11 -0.163533981478E+04 0.78210E-04 -0.86922E-04 2503 0.181E-02 0.138E-01
RMM: 12 -0.163533943979E+04 0.37499E-03 -0.45365E-04 2464 0.132E-02 0.958E-02
RMM: 13 -0.163533920578E+04 0.23401E-03 -0.13125E-04 2299 0.778E-03 0.350E-02
RMM: 14 -0.163533918355E+04 0.22230E-04 -0.39739E-05 1689 0.385E-03 0.181E-02
RMM: 15 -0.163533918094E+04 0.26104E-05 -0.14461E-05 1412 0.231E-03
4074 T= 1514. E= -.14736101E+04 F= -.16353392E+04 E0= -.16353396E+04 EK= 0.56149E+02 SP= 0.11E+03 SK= 0.71E-01
Information: wavefunction orthogonal band 1205 0.8985
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163559605848E+04 -0.25687E+00 -0.14078E+00 2420 0.862E-01 0.683E-01
RMM: 2 -0.163565575647E+04 -0.59698E-01 -0.37673E-01 2926 0.315E-01 0.714E-01
RMM: 3 -0.163612995698E+04 -0.47420E+00 -0.78004E-02 2573 0.149E-01 0.349E+00
RMM: 4 -0.163600008393E+04 0.12987E+00 -0.54808E-02 2474 0.131E-01 0.364E+00
RMM: 5 -0.163579027491E+04 0.20981E+00 -0.28872E-02 2506 0.983E-02 0.194E+00
RMM: 6 -0.163564134661E+04 0.14893E+00 -0.15205E-02 2502 0.729E-02 0.529E-01
RMM: 7 -0.163563640369E+04 0.49429E-02 -0.56353E-03 2492 0.462E-02 0.389E-01
RMM: 8 -0.163563613466E+04 0.26903E-03 -0.25488E-03 2470 0.304E-02 0.272E-01
RMM: 9 -0.163564499925E+04 -0.88646E-02 -0.33521E-03 2641 0.274E-02 0.452E-01
RMM: 10 -0.163563504595E+04 0.99533E-02 -0.20755E-03 2587 0.250E-02 0.224E-01
RMM: 11 -0.163563492045E+04 0.12550E-03 -0.11436E-03 2530 0.204E-02 0.160E-01
RMM: 12 -0.163563444947E+04 0.47098E-03 -0.45690E-04 2455 0.138E-02 0.934E-02
RMM: 13 -0.163563426140E+04 0.18808E-03 -0.13267E-04 2296 0.785E-03 0.313E-02
RMM: 14 -0.163563425167E+04 0.97227E-05 -0.37979E-05 1692 0.387E-03
4075 T= 1533. E= -.14736228E+04 F= -.16356343E+04 E0= -.16356382E+04 EK= 0.56872E+02 SP= 0.11E+03 SK= 0.64E-01
Information: wavefunction orthogonal band 1209 0.8769
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163571562078E+04 -0.81359E-01 -0.13343E+00 2420 0.841E-01 0.647E-01
RMM: 2 -0.163577475311E+04 -0.59132E-01 -0.35530E-01 2932 0.309E-01 0.718E-01
RMM: 3 -0.163611628035E+04 -0.34153E+00 -0.68493E-02 2563 0.142E-01 0.279E+00
RMM: 4 -0.163583976136E+04 0.27652E+00 -0.37934E-02 2460 0.112E-01 0.146E+00
RMM: 5 -0.163590178803E+04 -0.62027E-01 -0.17753E-02 2543 0.754E-02 0.234E+00
RMM: 6 -0.163575493900E+04 0.14685E+00 -0.76537E-03 2487 0.517E-02 0.435E-01
RMM: 7 -0.163575480059E+04 0.13842E-03 -0.54315E-03 2545 0.420E-02 0.327E-01
RMM: 8 -0.163575793003E+04 -0.31294E-02 -0.29641E-03 2537 0.291E-02 0.349E-01
RMM: 9 -0.163575670959E+04 0.12204E-02 -0.23059E-03 2575 0.244E-02 0.350E-01
RMM: 10 -0.163575202471E+04 0.46849E-02 -0.14990E-03 2545 0.223E-02 0.168E-01
RMM: 11 -0.163575221228E+04 -0.18757E-03 -0.82714E-04 2488 0.182E-02 0.152E-01
RMM: 12 -0.163575171913E+04 0.49315E-03 -0.35942E-04 2445 0.123E-02 0.711E-02
RMM: 13 -0.163575154975E+04 0.16937E-03 -0.93092E-05 2284 0.642E-03 0.365E-02
RMM: 14 -0.163575152521E+04 0.24547E-04 -0.27633E-05 1591 0.324E-03 0.200E-02
RMM: 15 -0.163575152246E+04 0.27422E-05 -0.11455E-05 1390 0.209E-03
4076 T= 1547. E= -.14736253E+04 F= -.16357515E+04 E0= -.16357568E+04 EK= 0.57402E+02 SP= 0.10E+03 SK= 0.53E-01
Information: wavefunction orthogonal band 1207 0.8985
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163561551354E+04 0.13601E+00 -0.13779E+00 2422 0.838E-01 0.669E-01
RMM: 2 -0.163567334155E+04 -0.57828E-01 -0.39496E-01 2931 0.316E-01 0.875E-01
RMM: 3 -0.163613575046E+04 -0.46241E+00 -0.72096E-02 2564 0.149E-01 0.409E+00
RMM: 4 -0.163586484581E+04 0.27090E+00 -0.55875E-02 2527 0.126E-01 0.261E+00
RMM: 5 -0.163582545848E+04 0.39387E-01 -0.29652E-02 2529 0.964E-02 0.161E+00
RMM: 6 -0.163567816519E+04 0.14729E+00 -0.15245E-02 2538 0.654E-02 0.699E-01
RMM: 7 -0.163565712684E+04 0.21038E-01 -0.65845E-03 2490 0.481E-02 0.290E-01
RMM: 8 -0.163566266356E+04 -0.55367E-02 -0.33389E-03 2540 0.317E-02 0.355E-01
RMM: 9 -0.163566001122E+04 0.26523E-02 -0.22256E-03 2543 0.239E-02 0.307E-01
RMM: 10 -0.163565648281E+04 0.35284E-02 -0.14630E-03 2529 0.227E-02 0.195E-01
RMM: 11 -0.163565692397E+04 -0.44116E-03 -0.98808E-04 2542 0.184E-02 0.178E-01
RMM: 12 -0.163565590032E+04 0.10236E-02 -0.42036E-04 2457 0.128E-02 0.627E-02
RMM: 13 -0.163565579316E+04 0.10717E-03 -0.10012E-04 2266 0.686E-03 0.278E-02
RMM: 14 -0.163565578168E+04 0.11479E-04 -0.30583E-05 1623 0.333E-03 0.155E-02
RMM: 15 -0.163565577971E+04 0.19665E-05 -0.10440E-05 1375 0.197E-03
4077 T= 1555. E= -.14736252E+04 F= -.16356558E+04 E0= -.16356601E+04 EK= 0.57680E+02 SP= 0.10E+03 SK= 0.41E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163532649876E+04 0.32928E+00 -0.14769E+00 2427 0.859E-01 0.642E-01
RMM: 2 -0.163540911745E+04 -0.82619E-01 -0.43520E-01 2952 0.326E-01 0.909E-01
RMM: 3 -0.163560949060E+04 -0.20037E+00 -0.67131E-02 2584 0.143E-01 0.243E+00
RMM: 4 -0.163580262305E+04 -0.19313E+00 -0.53228E-02 2499 0.124E-01 0.400E+00
RMM: 5 -0.163548267159E+04 0.31995E+00 -0.25874E-02 2498 0.953E-02 0.156E+00
RMM: 6 -0.163537662991E+04 0.10604E+00 -0.12537E-02 2488 0.688E-02 0.449E-01
RMM: 7 -0.163537357868E+04 0.30512E-02 -0.54818E-03 2499 0.444E-02 0.342E-01
RMM: 8 -0.163537311302E+04 0.46566E-03 -0.24351E-03 2463 0.305E-02 0.292E-01
RMM: 9 -0.163537328342E+04 -0.17040E-03 -0.15963E-03 2516 0.240E-02 0.246E-01
RMM: 10 -0.163537637735E+04 -0.30939E-02 -0.21320E-03 2672 0.222E-02 0.302E-01
RMM: 11 -0.163537172944E+04 0.46479E-02 -0.12082E-03 2583 0.187E-02 0.110E-01
RMM: 12 -0.163537150338E+04 0.22606E-03 -0.33930E-04 2432 0.112E-02 0.655E-02
RMM: 13 -0.163537131877E+04 0.18461E-03 -0.10242E-04 2300 0.614E-03 0.324E-02
RMM: 14 -0.163537129169E+04 0.27080E-04 -0.31392E-05 1638 0.333E-03 0.183E-02
RMM: 15 -0.163537128434E+04 0.73440E-05 -0.11919E-05 1380 0.211E-03
4078 T= 1556. E= -.14736232E+04 F= -.16353713E+04 E0= -.16353732E+04 EK= 0.57720E+02 SP= 0.10E+03 SK= 0.30E-01
Information: wavefunction orthogonal band 1204 0.8813
Information: wavefunction orthogonal band 1210 0.8640
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163490435139E+04 0.46694E+00 -0.14523E+00 2423 0.857E-01 0.620E-01
RMM: 2 -0.163500070609E+04 -0.96355E-01 -0.42027E-01 2941 0.323E-01 0.111E+00
RMM: 3 -0.163509417747E+04 -0.93471E-01 -0.61470E-02 2612 0.138E-01 0.208E+00
RMM: 4 -0.163562556325E+04 -0.53139E+00 -0.59563E-02 2564 0.122E-01 0.446E+00
RMM: 5 -0.163501149060E+04 0.61407E+00 -0.30417E-02 2497 0.102E-01 0.133E+00
RMM: 6 -0.163495039592E+04 0.61095E-01 -0.12518E-02 2493 0.692E-02 0.397E-01
RMM: 7 -0.163495032702E+04 0.68899E-04 -0.57329E-03 2548 0.421E-02 0.370E-01
RMM: 8 -0.163495146609E+04 -0.11391E-02 -0.26728E-03 2477 0.309E-02 0.322E-01
RMM: 9 -0.163495290088E+04 -0.14348E-02 -0.20968E-03 2567 0.231E-02 0.311E-01
RMM: 10 -0.163494845027E+04 0.44506E-02 -0.15863E-03 2562 0.222E-02 0.169E-01
RMM: 11 -0.163494780131E+04 0.64896E-03 -0.59367E-04 2442 0.163E-02 0.862E-02
RMM: 12 -0.163494773160E+04 0.69710E-04 -0.18396E-04 2324 0.917E-03 0.577E-02
RMM: 13 -0.163494767330E+04 0.58310E-04 -0.76630E-05 2190 0.488E-03 0.335E-02
RMM: 14 -0.163494763409E+04 0.39204E-04 -0.24785E-05 1589 0.306E-03 0.151E-02
RMM: 15 -0.163494763151E+04 0.25782E-05 -0.98479E-06 1378 0.196E-03
4079 T= 1552. E= -.14736206E+04 F= -.16349476E+04 E0= -.16349475E+04 EK= 0.57568E+02 SP= 0.10E+03 SK= 0.20E-01
Information: wavefunction orthogonal band 1208 0.8678
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163437168898E+04 0.57595E+00 -0.14435E+00 2425 0.838E-01 0.614E-01
RMM: 2 -0.163443676950E+04 -0.65081E-01 -0.43524E-01 2966 0.324E-01 0.963E-01
RMM: 3 -0.163470766078E+04 -0.27089E+00 -0.62485E-02 2594 0.141E-01 0.318E+00
RMM: 4 -0.163465919061E+04 0.48470E-01 -0.36079E-02 2527 0.106E-01 0.222E+00
RMM: 5 -0.163444109384E+04 0.21810E+00 -0.15206E-02 2485 0.737E-02 0.948E-01
RMM: 6 -0.163442732398E+04 0.13770E-01 -0.93174E-03 2522 0.541E-02 0.584E-01
RMM: 7 -0.163441934783E+04 0.79761E-02 -0.40783E-03 2481 0.374E-02 0.344E-01
RMM: 8 -0.163441783437E+04 0.15135E-02 -0.16568E-03 2461 0.255E-02 0.202E-01
RMM: 9 -0.163442319288E+04 -0.53585E-02 -0.21523E-03 2637 0.232E-02 0.341E-01
RMM: 10 -0.163441844132E+04 0.47516E-02 -0.17208E-03 2627 0.211E-02 0.224E-01
RMM: 11 -0.163441703591E+04 0.14054E-02 -0.78413E-04 2517 0.167E-02 0.114E-01
RMM: 12 -0.163441669835E+04 0.33756E-03 -0.26030E-04 2367 0.103E-02 0.625E-02
RMM: 13 -0.163441659802E+04 0.10033E-03 -0.69139E-05 2141 0.542E-03 0.257E-02
RMM: 14 -0.163441658477E+04 0.13257E-04 -0.23104E-05 1561 0.276E-03 0.153E-02
RMM: 15 -0.163441658215E+04 0.26165E-05 -0.86430E-06 1377 0.177E-03
4080 T= 1544. E= -.14736156E+04 F= -.16344166E+04 E0= -.16344163E+04 EK= 0.57261E+02 SP= 0.10E+03 SK= 0.13E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163374664522E+04 0.66994E+00 -0.15281E+00 2430 0.848E-01 0.633E-01
RMM: 2 -0.163387736876E+04 -0.13072E+00 -0.47105E-01 2965 0.334E-01 0.171E+00
RMM: 3 -0.163389952323E+04 -0.22154E-01 -0.61740E-02 2616 0.141E-01 0.198E+00
RMM: 4 -0.163438926244E+04 -0.48974E+00 -0.49850E-02 2568 0.113E-01 0.355E+00
RMM: 5 -0.163380794235E+04 0.58132E+00 -0.24916E-02 2505 0.908E-02 0.778E-01
RMM: 6 -0.163380364689E+04 0.42955E-02 -0.10487E-02 2537 0.596E-02 0.529E-01
RMM: 7 -0.163379822812E+04 0.54188E-02 -0.44788E-03 2486 0.388E-02 0.403E-01
RMM: 8 -0.163379660366E+04 0.16245E-02 -0.19419E-03 2456 0.275E-02 0.204E-01
RMM: 9 -0.163380170430E+04 -0.51006E-02 -0.19760E-03 2589 0.215E-02 0.343E-01
RMM: 10 -0.163379539764E+04 0.63067E-02 -0.13744E-03 2565 0.210E-02 0.159E-01
RMM: 11 -0.163379518487E+04 0.21277E-03 -0.68863E-04 2508 0.152E-02 0.133E-01
RMM: 12 -0.163379476029E+04 0.42459E-03 -0.23556E-04 2329 0.100E-02 0.513E-02
RMM: 13 -0.163379469047E+04 0.69816E-04 -0.62308E-05 2042 0.512E-03 0.217E-02
RMM: 14 -0.163379468748E+04 0.29914E-05 -0.23745E-05 1568 0.267E-03
4081 T= 1532. E= -.14736104E+04 F= -.16337947E+04 E0= -.16337960E+04 EK= 0.56821E+02 SP= 0.10E+03 SK= 0.91E-02
Information: wavefunction orthogonal band 1207 0.8996
Information: wavefunction orthogonal band 1210 0.8756
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163311014442E+04 0.68455E+00 -0.15414E+00 2424 0.864E-01 0.618E-01
RMM: 2 -0.163327305775E+04 -0.16291E+00 -0.46393E-01 2945 0.336E-01 0.201E+00
RMM: 3 -0.163324323211E+04 0.29826E-01 -0.63270E-02 2585 0.143E-01 0.179E+00
RMM: 4 -0.163370708546E+04 -0.46385E+00 -0.55056E-02 2613 0.112E-01 0.314E+00
RMM: 5 -0.163322716228E+04 0.47992E+00 -0.30395E-02 2523 0.944E-02 0.154E+00
RMM: 6 -0.163316046920E+04 0.66693E-01 -0.14566E-02 2515 0.696E-02 0.438E-01
RMM: 7 -0.163316211477E+04 -0.16456E-02 -0.69942E-03 2590 0.433E-02 0.381E-01
RMM: 8 -0.163316191705E+04 0.19772E-03 -0.26751E-03 2465 0.299E-02 0.300E-01
RMM: 9 -0.163316075820E+04 0.11589E-02 -0.17645E-03 2524 0.219E-02 0.279E-01
RMM: 10 -0.163315786256E+04 0.28956E-02 -0.12390E-03 2521 0.217E-02 0.187E-01
RMM: 11 -0.163315772758E+04 0.13499E-03 -0.77068E-04 2513 0.166E-02 0.136E-01
RMM: 12 -0.163315717112E+04 0.55646E-03 -0.25627E-04 2347 0.106E-02 0.538E-02
RMM: 13 -0.163315711499E+04 0.56129E-04 -0.67649E-05 2098 0.548E-03 0.298E-02
RMM: 14 -0.163315710800E+04 0.69970E-05 -0.27042E-05 1605 0.303E-03
4082 T= 1519. E= -.14735948E+04 F= -.16331571E+04 E0= -.16331608E+04 EK= 0.56345E+02 SP= 0.10E+03 SK= 0.66E-02
Information: wavefunction orthogonal band 1196 0.8842
Information: wavefunction orthogonal band 1209 0.8970
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163264688061E+04 0.51023E+00 -0.15213E+00 2422 0.866E-01 0.605E-01
RMM: 2 -0.163271386931E+04 -0.66989E-01 -0.44180E-01 2944 0.332E-01 0.912E-01
RMM: 3 -0.163295075970E+04 -0.23689E+00 -0.63932E-02 2576 0.142E-01 0.285E+00
RMM: 4 -0.163304891544E+04 -0.98156E-01 -0.45434E-02 2524 0.116E-01 0.349E+00
RMM: 5 -0.163272910610E+04 0.31981E+00 -0.20731E-02 2487 0.877E-02 0.810E-01
RMM: 6 -0.163270478670E+04 0.24319E-01 -0.10734E-02 2520 0.602E-02 0.561E-01
RMM: 7 -0.163269547098E+04 0.93157E-02 -0.49009E-03 2497 0.401E-02 0.359E-01
RMM: 8 -0.163269329885E+04 0.21721E-02 -0.16004E-03 2435 0.257E-02 0.196E-01
RMM: 9 -0.163270187307E+04 -0.85742E-02 -0.25356E-03 2659 0.248E-02 0.447E-01
RMM: 10 -0.163269301921E+04 0.88539E-02 -0.17029E-03 2615 0.219E-02 0.147E-01
RMM: 11 -0.163269244988E+04 0.56933E-03 -0.63685E-04 2476 0.160E-02 0.758E-02
RMM: 12 -0.163269233046E+04 0.11942E-03 -0.18092E-04 2335 0.901E-03 0.504E-02
RMM: 13 -0.163269228776E+04 0.42694E-04 -0.56362E-05 1906 0.431E-03 0.306E-02
RMM: 14 -0.163269227336E+04 0.14401E-04 -0.21057E-05 1532 0.277E-03 0.159E-02
RMM: 15 -0.163269227250E+04 0.86382E-06 -0.79764E-06 1374 0.175E-03
4083 T= 1510. E= -.14735797E+04 F= -.16326923E+04 E0= -.16326973E+04 EK= 0.56023E+02 SP= 0.10E+03 SK= 0.54E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163251723692E+04 0.17504E+00 -0.15236E+00 2426 0.864E-01 0.624E-01
RMM: 2 -0.163257511605E+04 -0.57879E-01 -0.44151E-01 2947 0.329E-01 0.788E-01
RMM: 3 -0.163301770597E+04 -0.44259E+00 -0.71874E-02 2603 0.148E-01 0.411E+00
RMM: 4 -0.163269585087E+04 0.32186E+00 -0.42355E-02 2488 0.119E-01 0.204E+00
RMM: 5 -0.163264452369E+04 0.51327E-01 -0.18636E-02 2502 0.824E-02 0.121E+00
RMM: 6 -0.163258018315E+04 0.64341E-01 -0.10047E-02 2555 0.534E-02 0.617E-01
RMM: 7 -0.163256483742E+04 0.15346E-01 -0.43486E-03 2471 0.396E-02 0.317E-01
RMM: 8 -0.163256753804E+04 -0.27006E-02 -0.23427E-03 2486 0.289E-02 0.349E-01
RMM: 9 -0.163256655958E+04 0.97846E-03 -0.17665E-03 2527 0.227E-02 0.294E-01
RMM: 10 -0.163256450252E+04 0.20571E-02 -0.13859E-03 2545 0.208E-02 0.247E-01
RMM: 11 -0.163256339048E+04 0.11120E-02 -0.83061E-04 2511 0.182E-02 0.133E-01
RMM: 12 -0.163256312578E+04 0.26470E-03 -0.32455E-04 2405 0.121E-02 0.647E-02
RMM: 13 -0.163256305033E+04 0.75442E-04 -0.79190E-05 2225 0.623E-03 0.227E-02
RMM: 14 -0.163256304655E+04 0.37844E-05 -0.26815E-05 1606 0.287E-03
4084 T= 1510. E= -.14735853E+04 F= -.16325630E+04 E0= -.16325672E+04 EK= 0.56006E+02 SP= 0.10E+03 SK= 0.46E-02
Information: wavefunction orthogonal band 1202 0.8956
Information: wavefunction orthogonal band 1209 0.8934
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163268925081E+04 -0.12620E+00 -0.14806E+00 2425 0.867E-01 0.638E-01
RMM: 2 -0.163277460899E+04 -0.85358E-01 -0.41999E-01 2940 0.325E-01 0.127E+00
RMM: 3 -0.163291678446E+04 -0.14218E+00 -0.61079E-02 2582 0.140E-01 0.250E+00
RMM: 4 -0.163333586904E+04 -0.41908E+00 -0.55662E-02 2521 0.125E-01 0.437E+00
RMM: 5 -0.163275509570E+04 0.58077E+00 -0.28107E-02 2502 0.101E-01 0.738E-01
RMM: 6 -0.163274575733E+04 0.93384E-02 -0.11534E-02 2509 0.662E-02 0.580E-01
RMM: 7 -0.163273607556E+04 0.96818E-02 -0.49425E-03 2518 0.390E-02 0.377E-01
RMM: 8 -0.163273411009E+04 0.19655E-02 -0.21058E-03 2434 0.290E-02 0.281E-01
RMM: 9 -0.163273727313E+04 -0.31630E-02 -0.17032E-03 2542 0.228E-02 0.337E-01
RMM: 10 -0.163273456567E+04 0.27075E-02 -0.15002E-03 2591 0.200E-02 0.192E-01
RMM: 11 -0.163273349411E+04 0.10716E-02 -0.95827E-04 2562 0.175E-02 0.187E-01
RMM: 12 -0.163273248307E+04 0.10110E-02 -0.37919E-04 2466 0.121E-02 0.649E-02
RMM: 13 -0.163273236353E+04 0.11954E-03 -0.94633E-05 2253 0.647E-03 0.303E-02
RMM: 14 -0.163273235101E+04 0.12519E-04 -0.34985E-05 1648 0.332E-03 0.216E-02
RMM: 15 -0.163273234021E+04 0.10795E-04 -0.11614E-05 1378 0.212E-03 0.130E-02
RMM: 16 -0.163273233866E+04 0.15469E-05 -0.50824E-06 1337 0.142E-03
4085 T= 1517. E= -.14735927E+04 F= -.16327323E+04 E0= -.16327329E+04 EK= 0.56277E+02 SP= 0.10E+03 SK= 0.37E-02
Information: wavefunction orthogonal band 1205 0.8674
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163297961606E+04 -0.24728E+00 -0.14615E+00 2420 0.865E-01 0.632E-01
RMM: 2 -0.163303364749E+04 -0.54031E-01 -0.41296E-01 2938 0.323E-01 0.599E-01
RMM: 3 -0.163352204341E+04 -0.48840E+00 -0.75141E-02 2565 0.149E-01 0.330E+00
RMM: 4 -0.163310489090E+04 0.41715E+00 -0.41764E-02 2461 0.119E-01 0.140E+00
RMM: 5 -0.163313150535E+04 -0.26614E-01 -0.16898E-02 2501 0.779E-02 0.200E+00
RMM: 6 -0.163302871396E+04 0.10279E+00 -0.78260E-03 2554 0.487E-02 0.628E-01
RMM: 7 -0.163302447028E+04 0.42437E-02 -0.43595E-03 2489 0.416E-02 0.318E-01
RMM: 8 -0.163303243463E+04 -0.79643E-02 -0.29237E-03 2526 0.293E-02 0.465E-01
RMM: 9 -0.163302416013E+04 0.82745E-02 -0.19968E-03 2540 0.242E-02 0.228E-01
RMM: 10 -0.163302352708E+04 0.63305E-03 -0.14631E-03 2562 0.216E-02 0.206E-01
RMM: 11 -0.163302272044E+04 0.80663E-03 -0.83507E-04 2512 0.178E-02 0.116E-01
RMM: 12 -0.163302249194E+04 0.22851E-03 -0.33530E-04 2441 0.116E-02 0.877E-02
RMM: 13 -0.163302226646E+04 0.22548E-03 -0.10033E-04 2281 0.659E-03 0.372E-02
RMM: 14 -0.163302223819E+04 0.28262E-04 -0.29661E-05 1627 0.339E-03 0.194E-02
RMM: 15 -0.163302223506E+04 0.31329E-05 -0.10834E-05 1377 0.208E-03
4086 T= 1527. E= -.14736131E+04 F= -.16330222E+04 E0= -.16330178E+04 EK= 0.56641E+02 SP= 0.10E+03 SK= 0.24E-02
Information: wavefunction orthogonal band 1204 0.8943
Information: wavefunction orthogonal band 1210 0.8806
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163311229326E+04 -0.90055E-01 -0.14248E+00 2421 0.862E-01 0.642E-01
RMM: 2 -0.163318437855E+04 -0.72085E-01 -0.39322E-01 2931 0.319E-01 0.923E-01
RMM: 3 -0.163343184951E+04 -0.24747E+00 -0.66042E-02 2559 0.143E-01 0.261E+00
RMM: 4 -0.163342471389E+04 0.71356E-02 -0.31019E-02 2495 0.102E-01 0.279E+00
RMM: 5 -0.163317042404E+04 0.25429E+00 -0.12823E-02 2516 0.692E-02 0.933E-01
RMM: 6 -0.163316288922E+04 0.75348E-02 -0.78083E-03 2529 0.513E-02 0.493E-01
RMM: 7 -0.163315523019E+04 0.76590E-02 -0.33360E-03 2478 0.349E-02 0.364E-01
RMM: 8 -0.163315703678E+04 -0.18066E-02 -0.22323E-03 2512 0.273E-02 0.324E-01
RMM: 9 -0.163315680170E+04 0.23508E-03 -0.19706E-03 2600 0.226E-02 0.329E-01
RMM: 10 -0.163315404416E+04 0.27575E-02 -0.13026E-03 2562 0.200E-02 0.183E-01
RMM: 11 -0.163315352584E+04 0.51832E-03 -0.72158E-04 2509 0.167E-02 0.126E-01
RMM: 12 -0.163315322606E+04 0.29978E-03 -0.29690E-04 2442 0.108E-02 0.764E-02
RMM: 13 -0.163315304902E+04 0.17704E-03 -0.77861E-05 2223 0.610E-03 0.251E-02
RMM: 14 -0.163315304551E+04 0.35081E-05 -0.22762E-05 1546 0.298E-03
4087 T= 1532. E= -.14736211E+04 F= -.16331530E+04 E0= -.16331439E+04 EK= 0.56833E+02 SP= 0.10E+03 SK= 0.10E-02
Information: wavefunction orthogonal band 1209 0.8984
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163296078713E+04 0.19226E+00 -0.14542E+00 2423 0.875E-01 0.647E-01
RMM: 2 -0.163301965915E+04 -0.58872E-01 -0.38302E-01 2912 0.321E-01 0.940E-01
RMM: 3 -0.163343322016E+04 -0.41356E+00 -0.69768E-02 2567 0.147E-01 0.400E+00
RMM: 4 -0.163349930519E+04 -0.66085E-01 -0.49106E-02 2545 0.119E-01 0.332E+00
RMM: 5 -0.163304321791E+04 0.45609E+00 -0.25563E-02 2502 0.935E-02 0.101E+00
RMM: 6 -0.163301883968E+04 0.24378E-01 -0.13548E-02 2535 0.645E-02 0.688E-01
RMM: 7 -0.163300349289E+04 0.15347E-01 -0.49810E-03 2471 0.423E-02 0.351E-01
RMM: 8 -0.163300321779E+04 0.27510E-03 -0.22678E-03 2449 0.296E-02 0.307E-01
RMM: 9 -0.163300553916E+04 -0.23214E-02 -0.22650E-03 2583 0.253E-02 0.381E-01
RMM: 10 -0.163300196745E+04 0.35717E-02 -0.14079E-03 2554 0.199E-02 0.227E-01
RMM: 11 -0.163300107192E+04 0.89553E-03 -0.79396E-04 2505 0.177E-02 0.175E-01
RMM: 12 -0.163300068640E+04 0.38552E-03 -0.36226E-04 2392 0.126E-02 0.796E-02
RMM: 13 -0.163300059220E+04 0.94201E-04 -0.10423E-04 2229 0.698E-03 0.330E-02
RMM: 14 -0.163300059113E+04 0.10707E-05 -0.34190E-05 1665 0.344E-03
4088 T= 1529. E= -.14736105E+04 F= -.16330006E+04 E0= -.16329887E+04 EK= 0.56731E+02 SP= 0.10E+03 SK= 0.24E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163268329067E+04 0.31730E+00 -0.15419E+00 2421 0.893E-01 0.622E-01
RMM: 2 -0.163279172291E+04 -0.10843E+00 -0.41828E-01 2906 0.333E-01 0.156E+00
RMM: 3 -0.163286614330E+04 -0.74420E-01 -0.62796E-02 2575 0.143E-01 0.208E+00
RMM: 4 -0.163342703235E+04 -0.56089E+00 -0.60427E-02 2559 0.124E-01 0.426E+00
RMM: 5 -0.163280045497E+04 0.62658E+00 -0.32705E-02 2522 0.103E-01 0.152E+00
RMM: 6 -0.163273880624E+04 0.61649E-01 -0.15609E-02 2500 0.745E-02 0.547E-01
RMM: 7 -0.163272997515E+04 0.88311E-02 -0.60958E-03 2485 0.460E-02 0.379E-01
RMM: 8 -0.163272817581E+04 0.17993E-02 -0.28795E-03 2473 0.315E-02 0.269E-01
RMM: 9 -0.163272765865E+04 0.51716E-03 -0.15547E-03 2459 0.245E-02 0.187E-01
RMM: 10 -0.163272988047E+04 -0.22218E-02 -0.14200E-03 2574 0.196E-02 0.276E-01
RMM: 11 -0.163272792779E+04 0.19527E-02 -0.11985E-03 2612 0.170E-02 0.197E-01
RMM: 12 -0.163272636667E+04 0.15611E-02 -0.44022E-04 2467 0.124E-02 0.592E-02
RMM: 13 -0.163272627089E+04 0.95781E-04 -0.10228E-04 2246 0.681E-03 0.305E-02
RMM: 14 -0.163272626221E+04 0.86716E-05 -0.34343E-05 1646 0.343E-03
4089 T= 1523. E= -.14735930E+04 F= -.16327263E+04 E0= -.16327146E+04 EK= 0.56486E+02 SP= 0.10E+03 SK= 0.11E-05
Information: wavefunction orthogonal band 1206 0.8950
Information: wavefunction orthogonal band 1207 0.8871
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163256578471E+04 0.16049E+00 -0.14843E+00 2420 0.869E-01 0.598E-01
RMM: 2 -0.163266853381E+04 -0.10275E+00 -0.42384E-01 2928 0.326E-01 0.107E+00
RMM: 3 -0.163275067657E+04 -0.82143E-01 -0.60501E-02 2601 0.137E-01 0.184E+00
RMM: 4 -0.163284456967E+04 -0.93893E-01 -0.48197E-02 2531 0.114E-01 0.264E+00
RMM: 5 -0.163280680650E+04 0.37763E-01 -0.25550E-02 2521 0.885E-02 0.274E+00
RMM: 6 -0.163261901141E+04 0.18780E+00 -0.17265E-02 2521 0.771E-02 0.586E-01
RMM: 7 -0.163261049625E+04 0.85152E-02 -0.60516E-03 2478 0.487E-02 0.270E-01
RMM: 8 -0.163261208627E+04 -0.15900E-02 -0.25726E-03 2540 0.287E-02 0.270E-01
RMM: 9 -0.163261750560E+04 -0.54193E-02 -0.24304E-03 2584 0.238E-02 0.363E-01
RMM: 10 -0.163261024760E+04 0.72580E-02 -0.15853E-03 2556 0.222E-02 0.201E-01
RMM: 11 -0.163260998878E+04 0.25882E-03 -0.89619E-04 2521 0.178E-02 0.140E-01
RMM: 12 -0.163260943393E+04 0.55485E-03 -0.31917E-04 2409 0.115E-02 0.587E-02
RMM: 13 -0.163260936686E+04 0.67075E-04 -0.84671E-05 2242 0.606E-03 0.375E-02
RMM: 14 -0.163260932611E+04 0.40742E-04 -0.30140E-05 1622 0.335E-03 0.220E-02
RMM: 15 -0.163260932019E+04 0.59258E-05 -0.11268E-05 1377 0.217E-03
4090 T= 1519. E= -.14735876E+04 F= -.16326093E+04 E0= -.16326003E+04 EK= 0.56366E+02 SP= 0.10E+03 SK= 0.11E-03
Information: wavefunction orthogonal band 1201 0.8681
Information: wavefunction orthogonal band 1209 0.8783
Information: wavefunction orthogonal band 1210 0.8754
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163269587389E+04 -0.86548E-01 -0.13204E+00 2420 0.832E-01 0.597E-01
RMM: 2 -0.163284474397E+04 -0.14887E+00 -0.36785E-01 2915 0.307E-01 0.196E+00
RMM: 3 -0.163279887592E+04 0.45868E-01 -0.53291E-02 2584 0.132E-01 0.160E+00
RMM: 4 -0.163332257232E+04 -0.52370E+00 -0.50334E-02 2582 0.108E-01 0.350E+00
RMM: 5 -0.163277367838E+04 0.54889E+00 -0.30272E-02 2528 0.942E-02 0.112E+00
RMM: 6 -0.163274086008E+04 0.32818E-01 -0.12361E-02 2501 0.651E-02 0.525E-01
RMM: 7 -0.163273470596E+04 0.61541E-02 -0.48198E-03 2532 0.391E-02 0.295E-01
RMM: 8 -0.163273442279E+04 0.28318E-03 -0.20079E-03 2456 0.273E-02 0.267E-01
RMM: 9 -0.163273424510E+04 0.17768E-03 -0.12031E-03 2466 0.220E-02 0.213E-01
RMM: 10 -0.163273700800E+04 -0.27629E-02 -0.13552E-03 2627 0.193E-02 0.273E-01
RMM: 11 -0.163273386558E+04 0.31424E-02 -0.95775E-04 2594 0.156E-02 0.131E-01
RMM: 12 -0.163273301292E+04 0.85266E-03 -0.28728E-04 2381 0.108E-02 0.524E-02
RMM: 13 -0.163273296606E+04 0.46858E-04 -0.76726E-05 2138 0.577E-03 0.260E-02
RMM: 14 -0.163273295920E+04 0.68653E-05 -0.25996E-05 1593 0.295E-03
4091 T= 1522. E= -.14735946E+04 F= -.16327330E+04 E0= -.16327275E+04 EK= 0.56456E+02 SP= 0.10E+03 SK= 0.48E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163289314766E+04 -0.16018E+00 -0.13385E+00 2422 0.838E-01 0.619E-01
RMM: 2 -0.163320551501E+04 -0.31237E+00 -0.36938E-01 2896 0.311E-01 0.321E+00
RMM: 3 -0.163296565037E+04 0.23986E+00 -0.61441E-02 2540 0.144E-01 0.124E+00
RMM: 4 -0.163349642105E+04 -0.53077E+00 -0.56483E-02 2516 0.126E-01 0.404E+00
RMM: 5 -0.163297198487E+04 0.52444E+00 -0.28276E-02 2490 0.971E-02 0.927E-01
RMM: 6 -0.163293273411E+04 0.39251E-01 -0.91666E-03 2495 0.606E-02 0.339E-01
RMM: 7 -0.163293224961E+04 0.48450E-03 -0.39698E-03 2486 0.373E-02 0.352E-01
RMM: 8 -0.163294075705E+04 -0.85074E-02 -0.40620E-03 2595 0.322E-02 0.457E-01
RMM: 9 -0.163293087878E+04 0.98783E-02 -0.20605E-03 2523 0.249E-02 0.218E-01
RMM: 10 -0.163292989309E+04 0.98569E-03 -0.10192E-03 2493 0.196E-02 0.161E-01
RMM: 11 -0.163292948957E+04 0.40351E-03 -0.40604E-04 2425 0.135E-02 0.668E-02
RMM: 12 -0.163292943179E+04 0.57787E-04 -0.12844E-04 2293 0.748E-03 0.396E-02
RMM: 13 -0.163292943276E+04 -0.96888E-06 -0.70401E-05 2098 0.425E-03
4092 T= 1525. E= -.14736215E+04 F= -.16329294E+04 E0= -.16329272E+04 EK= 0.56578E+02 SP= 0.10E+03 SK= 0.12E-02
Information: wavefunction orthogonal band 1205 0.8950
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163288037278E+04 0.49059E-01 -0.14074E+00 2420 0.858E-01 0.620E-01
RMM: 2 -0.163294664413E+04 -0.66271E-01 -0.36972E-01 2913 0.316E-01 0.101E+00
RMM: 3 -0.163319872883E+04 -0.25208E+00 -0.65309E-02 2546 0.144E-01 0.265E+00
RMM: 4 -0.163313608978E+04 0.62639E-01 -0.48245E-02 2557 0.115E-01 0.305E+00
RMM: 5 -0.163313113901E+04 0.49508E-02 -0.26065E-02 2498 0.911E-02 0.217E+00
RMM: 6 -0.163292464897E+04 0.20649E+00 -0.12854E-02 2498 0.683E-02 0.477E-01
RMM: 7 -0.163292281822E+04 0.18308E-02 -0.64673E-03 2522 0.465E-02 0.422E-01
RMM: 8 -0.163292370548E+04 -0.88726E-03 -0.29824E-03 2467 0.327E-02 0.343E-01
RMM: 9 -0.163292508824E+04 -0.13828E-02 -0.27269E-03 2584 0.259E-02 0.346E-01
RMM: 10 -0.163291928845E+04 0.57998E-02 -0.17938E-03 2548 0.239E-02 0.171E-01
RMM: 11 -0.163291913566E+04 0.15279E-03 -0.98010E-04 2525 0.182E-02 0.138E-01
RMM: 12 -0.163291844343E+04 0.69222E-03 -0.35241E-04 2435 0.120E-02 0.551E-02
RMM: 13 -0.163291840554E+04 0.37893E-04 -0.90768E-05 2237 0.636E-03 0.387E-02
RMM: 14 -0.163291838258E+04 0.22961E-04 -0.33113E-05 1642 0.343E-03 0.233E-02
RMM: 15 -0.163291837675E+04 0.58272E-05 -0.13240E-05 1399 0.227E-03
4093 T= 1523. E= -.14736336E+04 F= -.16329184E+04 E0= -.16329182E+04 EK= 0.56485E+02 SP= 0.10E+03 SK= 0.23E-02
Information: wavefunction orthogonal band 1209 0.8323
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163256503458E+04 0.35335E+00 -0.14779E+00 2421 0.876E-01 0.618E-01
RMM: 2 -0.163273247941E+04 -0.16744E+00 -0.37511E-01 2894 0.326E-01 0.192E+00
RMM: 3 -0.163266776801E+04 0.64711E-01 -0.60098E-02 2617 0.138E-01 0.161E+00
RMM: 4 -0.163310223103E+04 -0.43446E+00 -0.50178E-02 2528 0.117E-01 0.364E+00
RMM: 5 -0.163267544402E+04 0.42679E+00 -0.29286E-02 2508 0.957E-02 0.111E+00
RMM: 6 -0.163260998289E+04 0.65461E-01 -0.10957E-02 2483 0.644E-02 0.449E-01
RMM: 7 -0.163260748119E+04 0.25017E-02 -0.61245E-03 2530 0.429E-02 0.385E-01
RMM: 8 -0.163260749732E+04 -0.16130E-04 -0.29284E-03 2484 0.323E-02 0.307E-01
RMM: 9 -0.163261122651E+04 -0.37292E-02 -0.27865E-03 2597 0.268E-02 0.425E-01
RMM: 10 -0.163260513920E+04 0.60873E-02 -0.21677E-03 2594 0.251E-02 0.221E-01
RMM: 11 -0.163260452221E+04 0.61699E-03 -0.93255E-04 2499 0.184E-02 0.132E-01
RMM: 12 -0.163260388985E+04 0.63235E-03 -0.29823E-04 2402 0.111E-02 0.611E-02
RMM: 13 -0.163260378864E+04 0.10121E-03 -0.86604E-05 2229 0.603E-03 0.323E-02
RMM: 14 -0.163260376747E+04 0.21174E-04 -0.27882E-05 1616 0.325E-03 0.177E-02
RMM: 15 -0.163260376556E+04 0.19052E-05 -0.11103E-05 1382 0.209E-03
4094 T= 1512. E= -.14736244E+04 F= -.16326038E+04 E0= -.16326039E+04 EK= 0.56088E+02 SP= 0.10E+03 SK= 0.33E-02
Information: wavefunction orthogonal band 1210 0.8833
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163214431256E+04 0.45945E+00 -0.15417E+00 2420 0.898E-01 0.654E-01
RMM: 2 -0.163218709451E+04 -0.42782E-01 -0.38971E-01 2910 0.331E-01 0.476E-01
RMM: 3 -0.163254052344E+04 -0.35343E+00 -0.84596E-02 2583 0.157E-01 0.298E+00
RMM: 4 -0.163245001898E+04 0.90504E-01 -0.41516E-02 2522 0.112E-01 0.319E+00
RMM: 5 -0.163224400432E+04 0.20601E+00 -0.23291E-02 2492 0.910E-02 0.120E+00
RMM: 6 -0.163220054738E+04 0.43457E-01 -0.92250E-03 2521 0.546E-02 0.732E-01
RMM: 7 -0.163218919886E+04 0.11349E-01 -0.64659E-03 2551 0.438E-02 0.380E-01
RMM: 8 -0.163219886687E+04 -0.96680E-02 -0.45823E-03 2580 0.350E-02 0.528E-01
RMM: 9 -0.163218645157E+04 0.12415E-01 -0.27001E-03 2548 0.280E-02 0.213E-01
RMM: 10 -0.163218621660E+04 0.23498E-03 -0.15508E-03 2529 0.222E-02 0.202E-01
RMM: 11 -0.163218538084E+04 0.83576E-03 -0.98561E-04 2524 0.183E-02 0.137E-01
RMM: 12 -0.163218482879E+04 0.55205E-03 -0.31558E-04 2411 0.119E-02 0.587E-02
RMM: 13 -0.163218475666E+04 0.72135E-04 -0.87621E-05 2217 0.621E-03 0.338E-02
RMM: 14 -0.163218473814E+04 0.18523E-04 -0.29750E-05 1625 0.319E-03 0.164E-02
RMM: 15 -0.163218473263E+04 0.55082E-05 -0.10025E-05 1377 0.191E-03
4095 T= 1499. E= -.14735946E+04 F= -.16321847E+04 E0= -.16321818E+04 EK= 0.55598E+02 SP= 0.10E+03 SK= 0.37E-02
Information: wavefunction orthogonal band 1209 0.8991
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163204115919E+04 0.14358E+00 -0.15518E+00 2420 0.909E-01 0.661E-01
RMM: 2 -0.163222430412E+04 -0.18314E+00 -0.39920E-01 2913 0.333E-01 0.229E+00
RMM: 3 -0.163214963691E+04 0.74667E-01 -0.60541E-02 2595 0.141E-01 0.166E+00
RMM: 4 -0.163239510083E+04 -0.24546E+00 -0.46813E-02 2628 0.104E-01 0.213E+00
RMM: 5 -0.163217918024E+04 0.21592E+00 -0.23137E-02 2503 0.803E-02 0.169E+00
RMM: 6 -0.163208681030E+04 0.92370E-01 -0.14960E-02 2543 0.671E-02 0.529E-01
RMM: 7 -0.163208534334E+04 0.14670E-02 -0.69009E-03 2545 0.458E-02 0.343E-01
RMM: 8 -0.163209424152E+04 -0.88982E-02 -0.42800E-03 2519 0.360E-02 0.497E-01
RMM: 9 -0.163208625586E+04 0.79857E-02 -0.33049E-03 2565 0.304E-02 0.345E-01
RMM: 10 -0.163208246962E+04 0.37862E-02 -0.17539E-03 2535 0.236E-02 0.179E-01
RMM: 11 -0.163208213947E+04 0.33015E-03 -0.85242E-04 2479 0.176E-02 0.148E-01
RMM: 12 -0.163208148148E+04 0.65799E-03 -0.30623E-04 2402 0.114E-02 0.583E-02
RMM: 13 -0.163208139889E+04 0.82584E-04 -0.80689E-05 2188 0.605E-03 0.327E-02
RMM: 14 -0.163208138351E+04 0.15382E-04 -0.29495E-05 1634 0.328E-03 0.182E-02
RMM: 15 -0.163208137740E+04 0.61135E-05 -0.10997E-05 1377 0.207E-03
4096 T= 1494. E= -.14735696E+04 F= -.16320814E+04 E0= -.16320706E+04 EK= 0.55420E+02 SP= 0.10E+03 SK= 0.34E-02
Information: wavefunction orthogonal band 1198 0.8934
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163258950124E+04 -0.50812E+00 -0.14792E+00 2420 0.886E-01 0.625E-01
RMM: 2 -0.163272982030E+04 -0.14032E+00 -0.38841E-01 2920 0.324E-01 0.195E+00
RMM: 3 -0.163271123238E+04 0.18588E-01 -0.57573E-02 2614 0.137E-01 0.181E+00
RMM: 4 -0.163281153091E+04 -0.10030E+00 -0.27245E-02 2577 0.906E-02 0.183E+00
RMM: 5 -0.163265735488E+04 0.15418E+00 -0.11568E-02 2469 0.618E-02 0.821E-01
RMM: 6 -0.163263836703E+04 0.18988E-01 -0.80322E-03 2546 0.479E-02 0.544E-01
RMM: 7 -0.163263437872E+04 0.39883E-02 -0.42109E-03 2505 0.373E-02 0.420E-01
RMM: 8 -0.163263093770E+04 0.34410E-02 -0.23982E-03 2496 0.295E-02 0.242E-01
RMM: 9 -0.163263540159E+04 -0.44639E-02 -0.26201E-03 2625 0.270E-02 0.406E-01
RMM: 10 -0.163263125411E+04 0.41475E-02 -0.18903E-03 2609 0.226E-02 0.206E-01
RMM: 11 -0.163262985280E+04 0.14013E-02 -0.82548E-04 2513 0.163E-02 0.116E-01
RMM: 12 -0.163262932180E+04 0.53100E-03 -0.24183E-04 2344 0.101E-02 0.495E-02
RMM: 13 -0.163262927251E+04 0.49294E-04 -0.61512E-05 2006 0.506E-03 0.291E-02
RMM: 14 -0.163262925904E+04 0.13469E-04 -0.22655E-05 1568 0.290E-03 0.156E-02
RMM: 15 -0.163262925648E+04 0.25584E-05 -0.83710E-06 1373 0.177E-03
4097 T= 1506. E= -.14735774E+04 F= -.16326293E+04 E0= -.16326078E+04 EK= 0.55866E+02 SP= 0.10E+03 SK= 0.34E-02
Information: wavefunction orthogonal band 1202 0.8954
Information: wavefunction orthogonal band 1205 0.8741
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163371331070E+04 -0.10841E+01 -0.13532E+00 2423 0.840E-01 0.600E-01
RMM: 2 -0.163375831554E+04 -0.45005E-01 -0.36583E-01 2933 0.310E-01 0.580E-01
RMM: 3 -0.163437947267E+04 -0.62116E+00 -0.70776E-02 2601 0.144E-01 0.470E+00
RMM: 4 -0.163388288292E+04 0.49659E+00 -0.40445E-02 2476 0.118E-01 0.165E+00
RMM: 5 -0.163386583377E+04 0.17049E-01 -0.17860E-02 2505 0.805E-02 0.167E+00
RMM: 6 -0.163375594922E+04 0.10988E+00 -0.79855E-03 2484 0.509E-02 0.422E-01
RMM: 7 -0.163375543716E+04 0.51206E-03 -0.51568E-03 2528 0.411E-02 0.388E-01
RMM: 8 -0.163375299816E+04 0.24390E-02 -0.21693E-03 2468 0.285E-02 0.262E-01
RMM: 9 -0.163375787969E+04 -0.48815E-02 -0.21118E-03 2586 0.229E-02 0.339E-01
RMM: 10 -0.163375284873E+04 0.50310E-02 -0.18041E-03 2622 0.217E-02 0.233E-01
RMM: 11 -0.163375223516E+04 0.61357E-03 -0.97118E-04 2541 0.183E-02 0.138E-01
RMM: 12 -0.163375160595E+04 0.62921E-03 -0.36174E-04 2448 0.119E-02 0.621E-02
RMM: 13 -0.163375150435E+04 0.10159E-03 -0.96455E-05 2252 0.645E-03 0.384E-02
RMM: 14 -0.163375148189E+04 0.22466E-04 -0.31930E-05 1654 0.352E-03 0.196E-02
RMM: 15 -0.163375147885E+04 0.30417E-05 -0.14225E-05 1400 0.230E-03
4098 T= 1532. E= -.14736191E+04 F= -.16337515E+04 E0= -.16337216E+04 EK= 0.56846E+02 SP= 0.10E+03 SK= 0.48E-02
Information: wavefunction orthogonal band 1210 0.8786
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163490036646E+04 -0.11489E+01 -0.14043E+00 2420 0.852E-01 0.647E-01
RMM: 2 -0.163528939184E+04 -0.38903E+00 -0.37862E-01 2898 0.323E-01 0.329E+00
RMM: 3 -0.163497897685E+04 0.31041E+00 -0.65195E-02 2557 0.146E-01 0.141E+00
RMM: 4 -0.163535570592E+04 -0.37673E+00 -0.61304E-02 2613 0.120E-01 0.285E+00
RMM: 5 -0.163513574827E+04 0.21996E+00 -0.35540E-02 2539 0.967E-02 0.215E+00
RMM: 6 -0.163494401124E+04 0.19174E+00 -0.17289E-02 2516 0.760E-02 0.509E-01
RMM: 7 -0.163494052680E+04 0.34844E-02 -0.75281E-03 2568 0.478E-02 0.309E-01
RMM: 8 -0.163494073994E+04 -0.21314E-03 -0.26127E-03 2437 0.317E-02 0.325E-01
RMM: 9 -0.163494182342E+04 -0.10835E-02 -0.19497E-03 2505 0.262E-02 0.283E-01
RMM: 10 -0.163494199403E+04 -0.17062E-03 -0.18200E-03 2602 0.214E-02 0.312E-01
RMM: 11 -0.163493874913E+04 0.32449E-02 -0.90879E-04 2500 0.183E-02 0.107E-01
RMM: 12 -0.163493862178E+04 0.12735E-03 -0.28933E-04 2378 0.111E-02 0.627E-02
RMM: 13 -0.163493855375E+04 0.68021E-04 -0.89278E-05 2190 0.621E-03 0.345E-02
RMM: 14 -0.163493852747E+04 0.26284E-04 -0.43954E-05 1777 0.365E-03 0.215E-02
RMM: 15 -0.163493851557E+04 0.11902E-04 -0.15312E-05 1436 0.243E-03 0.131E-02
RMM: 16 -0.163493851238E+04 0.31844E-05 -0.59217E-06 1359 0.152E-03
4099 T= 1560. E= -.14736548E+04 F= -.16349385E+04 E0= -.16349050E+04 EK= 0.57864E+02 SP= 0.10E+03 SK= 0.89E-02
Information: wavefunction orthogonal band 1207 0.8928
Information: wavefunction orthogonal band 1209 0.8994
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163569284187E+04 -0.75433E+00 -0.15761E+00 2420 0.914E-01 0.709E-01
RMM: 2 -0.163603490465E+04 -0.34206E+00 -0.38684E-01 2874 0.339E-01 0.312E+00
RMM: 3 -0.163579516295E+04 0.23974E+00 -0.70139E-02 2556 0.152E-01 0.168E+00
RMM: 4 -0.163623184884E+04 -0.43669E+00 -0.63439E-02 2600 0.123E-01 0.307E+00
RMM: 5 -0.163586937915E+04 0.36247E+00 -0.32438E-02 2516 0.953E-02 0.189E+00
RMM: 6 -0.163573755822E+04 0.13182E+00 -0.16920E-02 2527 0.735E-02 0.530E-01
RMM: 7 -0.163573589103E+04 0.16672E-02 -0.81585E-03 2563 0.490E-02 0.392E-01
RMM: 8 -0.163573798391E+04 -0.20929E-02 -0.37502E-03 2474 0.362E-02 0.414E-01
RMM: 9 -0.163573829847E+04 -0.31456E-03 -0.28437E-03 2536 0.283E-02 0.362E-01
RMM: 10 -0.163573302004E+04 0.52784E-02 -0.19668E-03 2536 0.255E-02 0.239E-01
RMM: 11 -0.163573213289E+04 0.88715E-03 -0.74929E-04 2433 0.183E-02 0.111E-01
RMM: 12 -0.163573199394E+04 0.13895E-03 -0.26112E-04 2341 0.110E-02 0.617E-02
RMM: 13 -0.163573192502E+04 0.68919E-04 -0.76051E-05 2134 0.587E-03 0.243E-02
RMM: 14 -0.163573191978E+04 0.52451E-05 -0.31400E-05 1640 0.328E-03
4100 T= 1576. E= -.14736642E+04 F= -.16357319E+04 E0= -.16356976E+04 EK= 0.58456E+02 SP= 0.10E+03 SK= 0.17E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163607245794E+04 -0.34053E+00 -0.16647E+00 2420 0.944E-01 0.714E-01
RMM: 2 -0.163611173698E+04 -0.39279E-01 -0.39277E-01 2914 0.344E-01 0.441E-01
RMM: 3 -0.163635475415E+04 -0.24302E+00 -0.86053E-02 2571 0.160E-01 0.300E+00
RMM: 4 -0.163640070020E+04 -0.45946E-01 -0.36734E-02 2498 0.110E-01 0.272E+00
RMM: 5 -0.163614148210E+04 0.25922E+00 -0.20441E-02 2513 0.831E-02 0.843E-01
RMM: 6 -0.163616530148E+04 -0.23819E-01 -0.10057E-02 2526 0.549E-02 0.125E+00
RMM: 7 -0.163611440854E+04 0.50893E-01 -0.61159E-03 2524 0.442E-02 0.344E-01
RMM: 8 -0.163611414345E+04 0.26508E-03 -0.24093E-03 2448 0.313E-02 0.279E-01
RMM: 9 -0.163611440052E+04 -0.25706E-03 -0.17867E-03 2500 0.262E-02 0.250E-01
RMM: 10 -0.163612049924E+04 -0.60987E-02 -0.24177E-03 2683 0.238E-02 0.372E-01
RMM: 11 -0.163611448595E+04 0.60133E-02 -0.17608E-03 2640 0.207E-02 0.256E-01
RMM: 12 -0.163611286788E+04 0.16181E-02 -0.71678E-04 2491 0.164E-02 0.860E-02
RMM: 13 -0.163611267674E+04 0.19114E-03 -0.16861E-04 2302 0.871E-03 0.354E-02
RMM: 14 -0.163611266249E+04 0.14255E-04 -0.53140E-05 1873 0.407E-03 0.245E-02
RMM: 15 -0.163611265388E+04 0.86023E-05 -0.15372E-05 1452 0.239E-03
4101 T= 1579. E= -.14736422E+04 F= -.16361127E+04 E0= -.16360766E+04 EK= 0.58592E+02 SP= 0.10E+03 SK= 0.31E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163641609059E+04 -0.30343E+00 -0.16295E+00 2420 0.926E-01 0.698E-01
RMM: 2 -0.163689259225E+04 -0.47650E+00 -0.42673E-01 2883 0.348E-01 0.376E+00
RMM: 3 -0.163648672802E+04 0.40586E+00 -0.73243E-02 2553 0.157E-01 0.128E+00
RMM: 4 -0.163678680792E+04 -0.30008E+00 -0.66660E-02 2570 0.130E-01 0.255E+00
RMM: 5 -0.163674803094E+04 0.38777E-01 -0.37808E-02 2533 0.999E-02 0.235E+00
RMM: 6 -0.163646026156E+04 0.28777E+00 -0.18114E-02 2509 0.772E-02 0.439E-01
RMM: 7 -0.163646664728E+04 -0.63857E-02 -0.94042E-03 2570 0.520E-02 0.513E-01
RMM: 8 -0.163647015487E+04 -0.35076E-02 -0.56206E-03 2534 0.394E-02 0.590E-01
RMM: 9 -0.163646029035E+04 0.98645E-02 -0.32364E-03 2512 0.317E-02 0.296E-01
RMM: 10 -0.163645822568E+04 0.20647E-02 -0.15822E-03 2480 0.246E-02 0.181E-01
RMM: 11 -0.163645769174E+04 0.53394E-03 -0.66818E-04 2427 0.173E-02 0.886E-02
RMM: 12 -0.163645763013E+04 0.61613E-04 -0.23959E-04 2381 0.999E-03 0.637E-02
RMM: 13 -0.163645748376E+04 0.14637E-03 -0.86385E-05 2214 0.580E-03 0.308E-02
RMM: 14 -0.163645745981E+04 0.23946E-04 -0.36847E-05 1678 0.341E-03 0.189E-02
RMM: 15 -0.163645745321E+04 0.65961E-05 -0.13328E-05 1381 0.227E-03
4102 T= 1580. E= -.14736223E+04 F= -.16364575E+04 E0= -.16364188E+04 EK= 0.58614E+02 SP= 0.10E+03 SK= 0.48E-01
Information: wavefunction orthogonal band 1204 0.8649
Information: wavefunction orthogonal band 1210 0.8940
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163700597281E+04 -0.54851E+00 -0.15341E+00 2421 0.892E-01 0.640E-01
RMM: 2 -0.163735639778E+04 -0.35042E+00 -0.41999E-01 2909 0.336E-01 0.309E+00
RMM: 3 -0.163707925199E+04 0.27715E+00 -0.64402E-02 2574 0.147E-01 0.127E+00
RMM: 4 -0.163735026335E+04 -0.27101E+00 -0.59825E-02 2577 0.122E-01 0.255E+00
RMM: 5 -0.163729525879E+04 0.55005E-01 -0.34709E-02 2542 0.958E-02 0.214E+00
RMM: 6 -0.163705205684E+04 0.24320E+00 -0.16507E-02 2503 0.742E-02 0.474E-01
RMM: 7 -0.163705136928E+04 0.68756E-03 -0.83092E-03 2575 0.483E-02 0.376E-01
RMM: 8 -0.163705762826E+04 -0.62590E-02 -0.39414E-03 2496 0.352E-02 0.521E-01
RMM: 9 -0.163705004873E+04 0.75795E-02 -0.25361E-03 2501 0.278E-02 0.311E-01
RMM: 10 -0.163704794712E+04 0.21016E-02 -0.14019E-03 2484 0.233E-02 0.175E-01
RMM: 11 -0.163704750288E+04 0.44424E-03 -0.60445E-04 2436 0.163E-02 0.936E-02
RMM: 12 -0.163704738897E+04 0.11391E-03 -0.25985E-04 2413 0.980E-03 0.683E-02
RMM: 13 -0.163704716904E+04 0.21993E-03 -0.75687E-05 2179 0.575E-03 0.234E-02
RMM: 14 -0.163704716607E+04 0.29650E-05 -0.30552E-05 1638 0.313E-03
4103 T= 1584. E= -.14736350E+04 F= -.16370472E+04 E0= -.16370081E+04 EK= 0.58770E+02 SP= 0.10E+03 SK= 0.70E-01
Information: wavefunction orthogonal band 1202 0.8937
Information: wavefunction orthogonal band 1208 0.8886
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163768290576E+04 -0.63574E+00 -0.14238E+00 2420 0.866E-01 0.635E-01
RMM: 2 -0.163788880436E+04 -0.20590E+00 -0.38510E-01 2923 0.321E-01 0.235E+00
RMM: 3 -0.163777678164E+04 0.11202E+00 -0.56580E-02 2578 0.137E-01 0.154E+00
RMM: 4 -0.163787440364E+04 -0.97622E-01 -0.39384E-02 2570 0.104E-01 0.163E+00
RMM: 5 -0.163785981411E+04 0.14590E-01 -0.18656E-02 2496 0.739E-02 0.175E+00
RMM: 6 -0.163772763364E+04 0.13218E+00 -0.10770E-02 2518 0.577E-02 0.546E-01
RMM: 7 -0.163772353106E+04 0.41026E-02 -0.50682E-03 2523 0.416E-02 0.306E-01
RMM: 8 -0.163772302048E+04 0.51058E-03 -0.21307E-03 2439 0.294E-02 0.275E-01
RMM: 9 -0.163773067190E+04 -0.76514E-02 -0.26547E-03 2611 0.263E-02 0.444E-01
RMM: 10 -0.163772195802E+04 0.87139E-02 -0.18418E-03 2581 0.229E-02 0.200E-01
RMM: 11 -0.163772169297E+04 0.26505E-03 -0.76932E-04 2487 0.173E-02 0.141E-01
RMM: 12 -0.163772120917E+04 0.48380E-03 -0.26731E-04 2333 0.107E-02 0.588E-02
RMM: 13 -0.163772112382E+04 0.85350E-04 -0.73620E-05 2137 0.574E-03 0.269E-02
RMM: 14 -0.163772111369E+04 0.10130E-04 -0.25278E-05 1592 0.303E-03 0.182E-02
RMM: 15 -0.163772111099E+04 0.27036E-05 -0.12791E-05 1389 0.216E-03
4104 T= 1588. E= -.14736717E+04 F= -.16377211E+04 E0= -.16376826E+04 EK= 0.58904E+02 SP= 0.11E+03 SK= 0.97E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163800578073E+04 -0.28467E+00 -0.14550E+00 2420 0.874E-01 0.664E-01
RMM: 2 -0.163807392804E+04 -0.68147E-01 -0.37475E-01 2918 0.326E-01 0.102E+00
RMM: 3 -0.163839221322E+04 -0.31829E+00 -0.65811E-02 2548 0.145E-01 0.330E+00
RMM: 4 -0.163851130594E+04 -0.11909E+00 -0.49018E-02 2499 0.123E-01 0.389E+00
RMM: 5 -0.163807651632E+04 0.43479E+00 -0.21011E-02 2468 0.910E-02 0.821E-01
RMM: 6 -0.163805453087E+04 0.21985E-01 -0.10019E-02 2500 0.603E-02 0.532E-01
RMM: 7 -0.163804754861E+04 0.69823E-02 -0.51377E-03 2483 0.415E-02 0.377E-01
RMM: 8 -0.163804725722E+04 0.29138E-03 -0.24629E-03 2469 0.305E-02 0.296E-01
RMM: 9 -0.163805100138E+04 -0.37442E-02 -0.23101E-03 2575 0.249E-02 0.370E-01
RMM: 10 -0.163804532581E+04 0.56756E-02 -0.16114E-03 2565 0.212E-02 0.224E-01
RMM: 11 -0.163804483406E+04 0.49175E-03 -0.80909E-04 2485 0.183E-02 0.153E-01
RMM: 12 -0.163804438405E+04 0.45001E-03 -0.34463E-04 2377 0.122E-02 0.678E-02
RMM: 13 -0.163804430322E+04 0.80831E-04 -0.95367E-05 2259 0.659E-03 0.350E-02
RMM: 14 -0.163804429415E+04 0.90700E-05 -0.32889E-05 1661 0.340E-03
4105 T= 1580. E= -.14736965E+04 F= -.16380443E+04 E0= -.16380063E+04 EK= 0.58615E+02 SP= 0.11E+03 SK= 0.13E+00
Information: wavefunction orthogonal band 1210 0.8987
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163774406756E+04 0.30024E+00 -0.15786E+00 2420 0.913E-01 0.672E-01
RMM: 2 -0.163781782290E+04 -0.73755E-01 -0.36983E-01 2892 0.340E-01 0.986E-01
RMM: 3 -0.163810449520E+04 -0.28667E+00 -0.70220E-02 2562 0.147E-01 0.277E+00
RMM: 4 -0.163802333636E+04 0.81159E-01 -0.33866E-02 2455 0.109E-01 0.279E+00
RMM: 5 -0.163779703078E+04 0.22631E+00 -0.13548E-02 2519 0.714E-02 0.753E-01
RMM: 6 -0.163779812189E+04 -0.10911E-02 -0.94591E-03 2534 0.543E-02 0.685E-01
RMM: 7 -0.163778538588E+04 0.12736E-01 -0.40251E-03 2466 0.375E-02 0.354E-01
RMM: 8 -0.163778727639E+04 -0.18905E-02 -0.35046E-03 2551 0.335E-02 0.397E-01
RMM: 9 -0.163779033629E+04 -0.30599E-02 -0.30159E-03 2597 0.280E-02 0.388E-01
RMM: 10 -0.163778404098E+04 0.62953E-02 -0.20886E-03 2586 0.245E-02 0.207E-01
RMM: 11 -0.163778305424E+04 0.98674E-03 -0.97288E-04 2496 0.190E-02 0.158E-01
RMM: 12 -0.163778249944E+04 0.55480E-03 -0.34594E-04 2388 0.125E-02 0.636E-02
RMM: 13 -0.163778243100E+04 0.68437E-04 -0.78386E-05 2145 0.615E-03 0.311E-02
RMM: 14 -0.163778242177E+04 0.92328E-05 -0.26719E-05 1605 0.311E-03
4106 T= 1556. E= -.14736764E+04 F= -.16377824E+04 E0= -.16377469E+04 EK= 0.57716E+02 SP= 0.11E+03 SK= 0.16E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163720276725E+04 0.57966E+00 -0.17062E+00 2420 0.944E-01 0.654E-01
RMM: 2 -0.163744069765E+04 -0.23793E+00 -0.40717E-01 2869 0.354E-01 0.247E+00
RMM: 3 -0.163731175302E+04 0.12894E+00 -0.70121E-02 2584 0.151E-01 0.157E+00
RMM: 4 -0.163784741939E+04 -0.53567E+00 -0.64242E-02 2501 0.133E-01 0.426E+00
RMM: 5 -0.163733341074E+04 0.51401E+00 -0.32520E-02 2506 0.103E-01 0.118E+00
RMM: 6 -0.163725095942E+04 0.82451E-01 -0.11820E-02 2479 0.679E-02 0.480E-01
RMM: 7 -0.163724858630E+04 0.23731E-02 -0.76385E-03 2532 0.476E-02 0.394E-01
RMM: 8 -0.163726771533E+04 -0.19129E-01 -0.65120E-03 2588 0.399E-02 0.647E-01
RMM: 9 -0.163724596893E+04 0.21746E-01 -0.37530E-03 2549 0.329E-02 0.281E-01
RMM: 10 -0.163724467483E+04 0.12941E-02 -0.18129E-03 2480 0.270E-02 0.188E-01
RMM: 11 -0.163724458700E+04 0.87836E-04 -0.83274E-04 2442 0.188E-02 0.127E-01
RMM: 12 -0.163724439188E+04 0.19512E-03 -0.35609E-04 2457 0.113E-02 0.899E-02
RMM: 13 -0.163724406411E+04 0.32777E-03 -0.10670E-04 2260 0.679E-03 0.303E-02
RMM: 14 -0.163724405536E+04 0.87513E-05 -0.35759E-05 1683 0.364E-03
4107 T= 1524. E= -.14736231E+04 F= -.16372441E+04 E0= -.16372142E+04 EK= 0.56532E+02 SP= 0.11E+03 SK= 0.17E+00
Information: wavefunction orthogonal band 1202 0.8927
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163696238578E+04 0.28168E+00 -0.15967E+00 2420 0.905E-01 0.610E-01
RMM: 2 -0.163701762481E+04 -0.55239E-01 -0.41068E-01 2912 0.340E-01 0.595E-01
RMM: 3 -0.163747823070E+04 -0.46061E+00 -0.76793E-02 2575 0.151E-01 0.339E+00
RMM: 4 -0.163717515673E+04 0.30307E+00 -0.47800E-02 2480 0.123E-01 0.247E+00
RMM: 5 -0.163724532152E+04 -0.70165E-01 -0.27511E-02 2521 0.936E-02 0.233E+00
RMM: 6 -0.163701615958E+04 0.22916E+00 -0.13927E-02 2495 0.689E-02 0.607E-01
RMM: 7 -0.163700763521E+04 0.85244E-02 -0.69303E-03 2524 0.487E-02 0.330E-01
RMM: 8 -0.163701890821E+04 -0.11273E-01 -0.44274E-03 2530 0.348E-02 0.587E-01
RMM: 9 -0.163700587879E+04 0.13029E-01 -0.24464E-03 2511 0.276E-02 0.221E-01
RMM: 10 -0.163700540452E+04 0.47427E-03 -0.13569E-03 2483 0.234E-02 0.165E-01
RMM: 11 -0.163700511495E+04 0.28957E-03 -0.68892E-04 2456 0.172E-02 0.959E-02
RMM: 12 -0.163700494737E+04 0.16758E-03 -0.25023E-04 2404 0.103E-02 0.559E-02
RMM: 13 -0.163700485242E+04 0.94948E-04 -0.94333E-05 2245 0.543E-03 0.310E-02
RMM: 14 -0.163700482427E+04 0.28156E-04 -0.28752E-05 1638 0.318E-03 0.172E-02
RMM: 15 -0.163700482116E+04 0.31048E-05 -0.11397E-05 1380 0.209E-03
4108 T= 1499. E= -.14736068E+04 F= -.16370048E+04 E0= -.16369837E+04 EK= 0.55601E+02 SP= 0.11E+03 SK= 0.18E+00
Information: wavefunction orthogonal band 1205 0.8978
Information: wavefunction orthogonal band 1207 0.8874
Information: wavefunction orthogonal band 1209 0.8936
Information: wavefunction orthogonal band 1210 0.8702
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163717144868E+04 -0.16662E+00 -0.13743E+00 2420 0.840E-01 0.605E-01
RMM: 2 -0.163722287521E+04 -0.51427E-01 -0.35840E-01 2914 0.315E-01 0.770E-01
RMM: 3 -0.163753825894E+04 -0.31538E+00 -0.63097E-02 2575 0.140E-01 0.311E+00
RMM: 4 -0.163749530051E+04 0.42958E-01 -0.34478E-02 2503 0.106E-01 0.260E+00
RMM: 5 -0.163722243516E+04 0.27287E+00 -0.13891E-02 2467 0.737E-02 0.697E-01
RMM: 6 -0.163722198021E+04 0.45495E-03 -0.95120E-03 2546 0.532E-02 0.607E-01
RMM: 7 -0.163721114742E+04 0.10833E-01 -0.36568E-03 2465 0.358E-02 0.318E-01
RMM: 8 -0.163720996515E+04 0.11823E-02 -0.19701E-03 2477 0.270E-02 0.235E-01
RMM: 9 -0.163720962592E+04 0.33923E-03 -0.11778E-03 2475 0.219E-02 0.165E-01
RMM: 10 -0.163721207125E+04 -0.24453E-02 -0.11873E-03 2600 0.180E-02 0.225E-01
RMM: 11 -0.163721035339E+04 0.17179E-02 -0.86195E-04 2590 0.144E-02 0.175E-01
RMM: 12 -0.163720904294E+04 0.13104E-02 -0.38808E-04 2418 0.115E-02 0.552E-02
RMM: 13 -0.163720896501E+04 0.77931E-04 -0.85241E-05 2192 0.591E-03 0.365E-02
RMM: 14 -0.163720892894E+04 0.36074E-04 -0.27305E-05 1610 0.307E-03 0.165E-02
RMM: 15 -0.163720892544E+04 0.35003E-05 -0.97378E-06 1375 0.191E-03
4109 T= 1485. E= -.14736212E+04 F= -.16372089E+04 E0= -.16371975E+04 EK= 0.55094E+02 SP= 0.11E+03 SK= 0.18E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163756584766E+04 -0.35692E+00 -0.13752E+00 2420 0.851E-01 0.629E-01
RMM: 2 -0.163759936220E+04 -0.33515E-01 -0.33348E-01 2901 0.311E-01 0.442E-01
RMM: 3 -0.163862497025E+04 -0.10256E+01 -0.90645E-02 2566 0.161E-01 0.564E+00
RMM: 4 -0.163760535700E+04 0.10196E+01 -0.38551E-02 2440 0.122E-01 0.542E-01
RMM: 5 -0.163771593017E+04 -0.11057E+00 -0.18549E-02 2590 0.773E-02 0.157E+00
RMM: 6 -0.163761691674E+04 0.99013E-01 -0.95860E-03 2497 0.521E-02 0.646E-01
RMM: 7 -0.163760550372E+04 0.11413E-01 -0.49616E-03 2507 0.399E-02 0.441E-01
RMM: 8 -0.163760100712E+04 0.44966E-02 -0.22573E-03 2473 0.289E-02 0.203E-01
RMM: 9 -0.163760282922E+04 -0.18221E-02 -0.15047E-03 2503 0.228E-02 0.277E-01
RMM: 10 -0.163760401226E+04 -0.11830E-02 -0.14949E-03 2612 0.198E-02 0.297E-01
RMM: 11 -0.163760070913E+04 0.33031E-02 -0.98030E-04 2574 0.167E-02 0.133E-01
RMM: 12 -0.163760028395E+04 0.42518E-03 -0.31008E-04 2356 0.116E-02 0.651E-02
RMM: 13 -0.163760020152E+04 0.82431E-04 -0.86734E-05 2213 0.618E-03 0.324E-02
RMM: 14 -0.163760018854E+04 0.12982E-04 -0.26998E-05 1615 0.315E-03 0.191E-02
RMM: 15 -0.163760018454E+04 0.40018E-05 -0.11113E-05 1380 0.195E-03
4110 T= 1477. E= -.14736293E+04 F= -.16376002E+04 E0= -.16375972E+04 EK= 0.54798E+02 SP= 0.11E+03 SK= 0.17E+00
Information: wavefunction orthogonal band 1197 0.8969
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163794795215E+04 -0.34776E+00 -0.13731E+00 2421 0.856E-01 0.672E-01
RMM: 2 -0.163798603134E+04 -0.38079E-01 -0.31313E-01 2881 0.309E-01 0.535E-01
RMM: 3 -0.163870884040E+04 -0.72281E+00 -0.82466E-02 2546 0.154E-01 0.391E+00
RMM: 4 -0.163800072756E+04 0.70811E+00 -0.38048E-02 2449 0.118E-01 0.859E-01
RMM: 5 -0.163801746590E+04 -0.16738E-01 -0.14943E-02 2569 0.711E-02 0.114E+00
RMM: 6 -0.163800563076E+04 0.11835E-01 -0.64591E-03 2609 0.407E-02 0.867E-01
RMM: 7 -0.163798423669E+04 0.21394E-01 -0.53777E-03 2538 0.404E-02 0.415E-01
RMM: 8 -0.163798257429E+04 0.16624E-02 -0.25127E-03 2492 0.301E-02 0.277E-01
RMM: 9 -0.163798680542E+04 -0.42311E-02 -0.20600E-03 2553 0.236E-02 0.345E-01
RMM: 10 -0.163798144869E+04 0.53567E-02 -0.14443E-03 2552 0.202E-02 0.234E-01
RMM: 11 -0.163798025449E+04 0.11942E-02 -0.75771E-04 2502 0.176E-02 0.109E-01
RMM: 12 -0.163798006599E+04 0.18850E-03 -0.27085E-04 2364 0.111E-02 0.523E-02
RMM: 13 -0.163798003748E+04 0.28505E-04 -0.74670E-05 2199 0.570E-03 0.346E-02
RMM: 14 -0.163798000249E+04 0.34992E-04 -0.22561E-05 1540 0.286E-03 0.165E-02
RMM: 15 -0.163797999826E+04 0.42310E-05 -0.85622E-06 1379 0.180E-03
4111 T= 1470. E= -.14736297E+04 F= -.16379800E+04 E0= -.16379828E+04 EK= 0.54522E+02 SP= 0.11E+03 SK= 0.16E+00
Information: wavefunction orthogonal band 1201 0.8987
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163829374870E+04 -0.31375E+00 -0.13317E+00 2421 0.836E-01 0.633E-01
RMM: 2 -0.163832646635E+04 -0.32718E-01 -0.31834E-01 2898 0.308E-01 0.466E-01
RMM: 3 -0.163871569836E+04 -0.38923E+00 -0.81552E-02 2540 0.160E-01 0.406E+00
RMM: 4 -0.163861833258E+04 0.97366E-01 -0.42696E-02 2496 0.117E-01 0.231E+00
RMM: 5 -0.163841799811E+04 0.20033E+00 -0.19998E-02 2478 0.866E-02 0.154E+00
RMM: 6 -0.163833391454E+04 0.84084E-01 -0.86317E-03 2544 0.524E-02 0.438E-01
RMM: 7 -0.163833070443E+04 0.32101E-02 -0.51108E-03 2516 0.410E-02 0.353E-01
RMM: 8 -0.163832882660E+04 0.18778E-02 -0.21695E-03 2472 0.277E-02 0.227E-01
RMM: 9 -0.163833221872E+04 -0.33921E-02 -0.18464E-03 2549 0.214E-02 0.354E-01
RMM: 10 -0.163832748878E+04 0.47299E-02 -0.13160E-03 2544 0.212E-02 0.173E-01
RMM: 11 -0.163832720277E+04 0.28601E-03 -0.66802E-04 2492 0.162E-02 0.102E-01
RMM: 12 -0.163832700956E+04 0.19321E-03 -0.22162E-04 2341 0.960E-03 0.592E-02
RMM: 13 -0.163832688606E+04 0.12351E-03 -0.66068E-05 2060 0.501E-03 0.240E-02
RMM: 14 -0.163832687821E+04 0.78476E-05 -0.22317E-05 1555 0.276E-03
4112 T= 1462. E= -.14736265E+04 F= -.16383269E+04 E0= -.16383323E+04 EK= 0.54248E+02 SP= 0.11E+03 SK= 0.14E+00
Information: wavefunction orthogonal band 1209 0.8932
Information: wavefunction orthogonal band 1210 0.8873
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163861210977E+04 -0.28522E+00 -0.12408E+00 2421 0.811E-01 0.589E-01
RMM: 2 -0.163873529589E+04 -0.12319E+00 -0.30368E-01 2883 0.301E-01 0.177E+00
RMM: 3 -0.163871677887E+04 0.18517E-01 -0.50594E-02 2623 0.127E-01 0.162E+00
RMM: 4 -0.163875453015E+04 -0.37751E-01 -0.22819E-02 2503 0.885E-02 0.177E+00
RMM: 5 -0.163867787299E+04 0.76657E-01 -0.10372E-02 2481 0.597E-02 0.776E-01
RMM: 6 -0.163864765069E+04 0.30222E-01 -0.56053E-03 2541 0.415E-02 0.380E-01
RMM: 7 -0.163864614516E+04 0.15055E-02 -0.32311E-03 2491 0.333E-02 0.348E-01
RMM: 8 -0.163864971702E+04 -0.35719E-02 -0.26168E-03 2561 0.281E-02 0.386E-01
RMM: 9 -0.163864668767E+04 0.30293E-02 -0.21715E-03 2594 0.242E-02 0.280E-01
RMM: 10 -0.163864395983E+04 0.27278E-02 -0.12617E-03 2552 0.199E-02 0.149E-01
RMM: 11 -0.163864332636E+04 0.63347E-03 -0.39968E-04 2431 0.133E-02 0.618E-02
RMM: 12 -0.163864326927E+04 0.57088E-04 -0.12633E-04 2294 0.732E-03 0.385E-02
RMM: 13 -0.163864322580E+04 0.43479E-04 -0.37665E-05 1735 0.382E-03 0.193E-02
RMM: 14 -0.163864322049E+04 0.53101E-05 -0.13331E-05 1399 0.224E-03
4113 T= 1455. E= -.14736293E+04 F= -.16386432E+04 E0= -.16386499E+04 EK= 0.53974E+02 SP= 0.11E+03 SK= 0.12E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163878909932E+04 -0.14587E+00 -0.12584E+00 2420 0.814E-01 0.560E-01
RMM: 2 -0.163889192488E+04 -0.10283E+00 -0.31510E-01 2887 0.304E-01 0.160E+00
RMM: 3 -0.163891225358E+04 -0.20329E-01 -0.50718E-02 2630 0.127E-01 0.176E+00
RMM: 4 -0.163892711757E+04 -0.14864E-01 -0.35838E-02 2514 0.102E-01 0.191E+00
RMM: 5 -0.163893983112E+04 -0.12714E-01 -0.18967E-02 2492 0.795E-02 0.143E+00
RMM: 6 -0.163882365587E+04 0.11618E+00 -0.56400E-03 2474 0.459E-02 0.328E-01
RMM: 7 -0.163882522246E+04 -0.15666E-02 -0.43787E-03 2531 0.367E-02 0.370E-01
RMM: 8 -0.163883242795E+04 -0.72055E-02 -0.40198E-03 2614 0.319E-02 0.470E-01
RMM: 9 -0.163882312421E+04 0.93037E-02 -0.24802E-03 2573 0.261E-02 0.197E-01
RMM: 10 -0.163882194990E+04 0.11743E-02 -0.11336E-03 2500 0.199E-02 0.144E-01
RMM: 11 -0.163882139663E+04 0.55328E-03 -0.39024E-04 2419 0.133E-02 0.637E-02
RMM: 12 -0.163882133417E+04 0.62456E-04 -0.10870E-04 2258 0.714E-03 0.312E-02
RMM: 13 -0.163882132307E+04 0.11100E-04 -0.35738E-05 1685 0.357E-03 0.185E-02
RMM: 14 -0.163882132261E+04 0.45999E-06 -0.13342E-05 1397 0.224E-03
4114 T= 1445. E= -.14736352E+04 F= -.16388213E+04 E0= -.16388286E+04 EK= 0.53601E+02 SP= 0.11E+03 SK= 0.11E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163868550585E+04 0.13582E+00 -0.12762E+00 2420 0.820E-01 0.569E-01
RMM: 2 -0.163873706181E+04 -0.51556E-01 -0.32144E-01 2903 0.305E-01 0.863E-01
RMM: 3 -0.163897871817E+04 -0.24166E+00 -0.55109E-02 2604 0.131E-01 0.286E+00
RMM: 4 -0.163891485222E+04 0.63866E-01 -0.28169E-02 2515 0.960E-02 0.193E+00
RMM: 5 -0.163873198094E+04 0.18287E+00 -0.11062E-02 2469 0.640E-02 0.815E-01
RMM: 6 -0.163872756733E+04 0.44136E-02 -0.72673E-03 2506 0.490E-02 0.476E-01
RMM: 7 -0.163872235706E+04 0.52103E-02 -0.36271E-03 2500 0.338E-02 0.357E-01
RMM: 8 -0.163872194437E+04 0.41269E-03 -0.21879E-03 2500 0.269E-02 0.317E-01
RMM: 9 -0.163872310717E+04 -0.11628E-02 -0.19718E-03 2595 0.228E-02 0.285E-01
RMM: 10 -0.163872037890E+04 0.27283E-02 -0.16522E-03 2628 0.197E-02 0.188E-01
RMM: 11 -0.163871898900E+04 0.13899E-02 -0.65772E-04 2504 0.153E-02 0.920E-02
RMM: 12 -0.163871881131E+04 0.17768E-03 -0.23110E-04 2373 0.961E-03 0.523E-02
RMM: 13 -0.163871871637E+04 0.94946E-04 -0.65197E-05 2097 0.510E-03 0.314E-02
RMM: 14 -0.163871869217E+04 0.24192E-04 -0.21233E-05 1552 0.279E-03 0.157E-02
RMM: 15 -0.163871868935E+04 0.28274E-05 -0.82056E-06 1373 0.178E-03
4115 T= 1429. E= -.14736309E+04 F= -.16387187E+04 E0= -.16387260E+04 EK= 0.53012E+02 SP= 0.11E+03 SK= 0.84E-01
Information: wavefunction orthogonal band 1210 0.8385
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163825778468E+04 0.46091E+00 -0.12943E+00 2421 0.823E-01 0.580E-01
RMM: 2 -0.163830304696E+04 -0.45262E-01 -0.32999E-01 2913 0.307E-01 0.700E-01
RMM: 3 -0.163866751188E+04 -0.36446E+00 -0.60248E-02 2570 0.136E-01 0.338E+00
RMM: 4 -0.163862060671E+04 0.46905E-01 -0.40165E-02 2501 0.111E-01 0.319E+00
RMM: 5 -0.163832550667E+04 0.29510E+00 -0.18234E-02 2487 0.819E-02 0.742E-01
RMM: 6 -0.163829935148E+04 0.26155E-01 -0.84448E-03 2512 0.536E-02 0.434E-01
RMM: 7 -0.163829524817E+04 0.41033E-02 -0.44908E-03 2496 0.385E-02 0.362E-01
RMM: 8 -0.163829843355E+04 -0.31854E-02 -0.27297E-03 2533 0.284E-02 0.360E-01
RMM: 9 -0.163829449981E+04 0.39337E-02 -0.15966E-03 2516 0.210E-02 0.267E-01
RMM: 10 -0.163829266194E+04 0.18379E-02 -0.11436E-03 2529 0.205E-02 0.175E-01
RMM: 11 -0.163829241932E+04 0.24262E-03 -0.60736E-04 2478 0.160E-02 0.971E-02
RMM: 12 -0.163829229084E+04 0.12848E-03 -0.23207E-04 2405 0.965E-03 0.563E-02
RMM: 13 -0.163829212775E+04 0.16309E-03 -0.66761E-05 2095 0.493E-03 0.279E-02
RMM: 14 -0.163829211509E+04 0.12665E-04 -0.20745E-05 1524 0.282E-03 0.171E-02
RMM: 15 -0.163829211053E+04 0.45569E-05 -0.88695E-06 1378 0.183E-03
4116 T= 1406. E= -.14736178E+04 F= -.16382921E+04 E0= -.16382984E+04 EK= 0.52175E+02 SP= 0.11E+03 SK= 0.60E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163758564762E+04 0.70647E+00 -0.13671E+00 2421 0.833E-01 0.589E-01
RMM: 2 -0.163764687753E+04 -0.61230E-01 -0.36716E-01 2926 0.315E-01 0.765E-01
RMM: 3 -0.163786920337E+04 -0.22233E+00 -0.59707E-02 2601 0.135E-01 0.238E+00
RMM: 4 -0.163783956597E+04 0.29637E-01 -0.33535E-02 2481 0.105E-01 0.259E+00
RMM: 5 -0.163766971446E+04 0.16985E+00 -0.13665E-02 2529 0.699E-02 0.117E+00
RMM: 6 -0.163762909668E+04 0.40618E-01 -0.80580E-03 2502 0.520E-02 0.436E-01
RMM: 7 -0.163762608600E+04 0.30107E-02 -0.38430E-03 2495 0.371E-02 0.335E-01
RMM: 8 -0.163762965011E+04 -0.35641E-02 -0.23468E-03 2536 0.265E-02 0.337E-01
RMM: 9 -0.163762671923E+04 0.29309E-02 -0.16974E-03 2558 0.210E-02 0.269E-01
RMM: 10 -0.163762468165E+04 0.20376E-02 -0.14657E-03 2596 0.216E-02 0.184E-01
RMM: 11 -0.163762397588E+04 0.70577E-03 -0.62984E-04 2474 0.162E-02 0.919E-02
RMM: 12 -0.163762382398E+04 0.15190E-03 -0.19929E-04 2314 0.955E-03 0.427E-02
RMM: 13 -0.163762380107E+04 0.22910E-04 -0.49953E-05 1879 0.462E-03 0.215E-02
RMM: 14 -0.163762379265E+04 0.84234E-05 -0.19530E-05 1497 0.247E-03
4117 T= 1380. E= -.14735934E+04 F= -.16376238E+04 E0= -.16376277E+04 EK= 0.51194E+02 SP= 0.11E+03 SK= 0.34E-01
Information: wavefunction orthogonal band 1200 0.8772
Information: wavefunction orthogonal band 1206 0.8923
Information: wavefunction orthogonal band 1208 0.8831
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163693425392E+04 0.68955E+00 -0.12934E+00 2421 0.823E-01 0.591E-01
RMM: 2 -0.163698841978E+04 -0.54166E-01 -0.32827E-01 2897 0.304E-01 0.648E-01
RMM: 3 -0.163731299413E+04 -0.32457E+00 -0.61835E-02 2598 0.134E-01 0.282E+00
RMM: 4 -0.163719546485E+04 0.11753E+00 -0.43595E-02 2486 0.115E-01 0.265E+00
RMM: 5 -0.163720198417E+04 -0.65193E-02 -0.27200E-02 2522 0.910E-02 0.249E+00
RMM: 6 -0.163697095649E+04 0.23103E+00 -0.15555E-02 2504 0.736E-02 0.418E-01
RMM: 7 -0.163697304974E+04 -0.20932E-02 -0.68343E-03 2542 0.472E-02 0.361E-01
RMM: 8 -0.163697986696E+04 -0.68172E-02 -0.41610E-03 2551 0.321E-02 0.519E-01
RMM: 9 -0.163696857520E+04 0.11292E-01 -0.19443E-03 2483 0.250E-02 0.205E-01
RMM: 10 -0.163696820165E+04 0.37355E-03 -0.11321E-03 2489 0.211E-02 0.145E-01
RMM: 11 -0.163696839806E+04 -0.19642E-03 -0.65078E-04 2491 0.156E-02 0.126E-01
RMM: 12 -0.163696785241E+04 0.54565E-03 -0.27955E-04 2439 0.104E-02 0.472E-02
RMM: 13 -0.163696777903E+04 0.73387E-04 -0.75585E-05 2154 0.554E-03 0.285E-02
RMM: 14 -0.163696776219E+04 0.16836E-04 -0.28636E-05 1610 0.309E-03 0.186E-02
RMM: 15 -0.163696775715E+04 0.50426E-05 -0.10082E-05 1378 0.200E-03
4118 T= 1357. E= -.14735672E+04 F= -.16369678E+04 E0= -.16369684E+04 EK= 0.50334E+02 SP= 0.11E+03 SK= 0.13E-01
Information: wavefunction orthogonal band 1208 0.8853
Information: wavefunction orthogonal band 1210 0.8795
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163663438223E+04 0.33338E+00 -0.12136E+00 2420 0.801E-01 0.582E-01
RMM: 2 -0.163672272244E+04 -0.88340E-01 -0.30901E-01 2905 0.295E-01 0.141E+00
RMM: 3 -0.163676451160E+04 -0.41789E-01 -0.46017E-02 2620 0.122E-01 0.186E+00
RMM: 4 -0.163680295675E+04 -0.38445E-01 -0.22373E-02 2508 0.877E-02 0.189E+00
RMM: 5 -0.163669174295E+04 0.11121E+00 -0.10388E-02 2475 0.598E-02 0.739E-01
RMM: 6 -0.163667288743E+04 0.18856E-01 -0.57509E-03 2502 0.444E-02 0.413E-01
RMM: 7 -0.163667206802E+04 0.81941E-03 -0.43199E-03 2587 0.328E-02 0.361E-01
RMM: 8 -0.163666614684E+04 0.59212E-02 -0.20351E-03 2509 0.249E-02 0.169E-01
RMM: 9 -0.163666846613E+04 -0.23193E-02 -0.14996E-03 2565 0.213E-02 0.263E-01
RMM: 10 -0.163666725442E+04 0.12117E-02 -0.11664E-03 2582 0.174E-02 0.231E-01
RMM: 11 -0.163666552912E+04 0.17253E-02 -0.56080E-04 2484 0.145E-02 0.899E-02
RMM: 12 -0.163666540330E+04 0.12582E-03 -0.18831E-04 2332 0.867E-03 0.487E-02
RMM: 13 -0.163666532003E+04 0.83272E-04 -0.49160E-05 1896 0.456E-03 0.193E-02
RMM: 14 -0.163666531467E+04 0.53631E-05 -0.15335E-05 1429 0.239E-03
4119 T= 1346. E= -.14735590E+04 F= -.16366653E+04 E0= -.16366638E+04 EK= 0.49931E+02 SP= 0.11E+03 SK= 0.92E-03
Information: wavefunction orthogonal band 1201 0.8946
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163682321431E+04 -0.15789E+00 -0.11280E+00 2421 0.772E-01 0.536E-01
RMM: 2 -0.163687075488E+04 -0.47541E-01 -0.28200E-01 2901 0.284E-01 0.761E-01
RMM: 3 -0.163705472821E+04 -0.18397E+00 -0.48485E-02 2579 0.123E-01 0.223E+00
RMM: 4 -0.163719320564E+04 -0.13848E+00 -0.35231E-02 2500 0.103E-01 0.367E+00
RMM: 5 -0.163690051125E+04 0.29269E+00 -0.18490E-02 2485 0.816E-02 0.940E-01
RMM: 6 -0.163685695691E+04 0.43554E-01 -0.79505E-03 2492 0.560E-02 0.356E-01
RMM: 7 -0.163685442463E+04 0.25323E-02 -0.34181E-03 2481 0.347E-02 0.307E-01
RMM: 8 -0.163685291831E+04 0.15063E-02 -0.15940E-03 2458 0.243E-02 0.195E-01
RMM: 9 -0.163685287474E+04 0.43566E-04 -0.96221E-04 2480 0.188E-02 0.179E-01
RMM: 10 -0.163685456165E+04 -0.16869E-02 -0.10767E-03 2616 0.172E-02 0.232E-01
RMM: 11 -0.163685267848E+04 0.18832E-02 -0.77249E-04 2595 0.141E-02 0.147E-01
RMM: 12 -0.163685205150E+04 0.62697E-03 -0.23300E-04 2360 0.100E-02 0.439E-02
RMM: 13 -0.163685201563E+04 0.35874E-04 -0.61544E-05 2029 0.499E-03 0.244E-02
RMM: 14 -0.163685200851E+04 0.71238E-05 -0.25097E-05 1575 0.277E-03
4120 T= 1351. E= -.14735744E+04 F= -.16368520E+04 E0= -.16368511E+04 EK= 0.50120E+02 SP= 0.11E+03 SK= 0.28E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163729569694E+04 -0.44368E+00 -0.11438E+00 2420 0.770E-01 0.529E-01
RMM: 2 -0.163733650341E+04 -0.40806E-01 -0.28937E-01 2914 0.287E-01 0.594E-01
RMM: 3 -0.163758920363E+04 -0.25270E+00 -0.51770E-02 2577 0.126E-01 0.238E+00
RMM: 4 -0.163751493363E+04 0.74270E-01 -0.27794E-02 2467 0.966E-02 0.281E+00
RMM: 5 -0.163735527667E+04 0.15966E+00 -0.12291E-02 2501 0.679E-02 0.776E-01
RMM: 6 -0.163733085351E+04 0.24423E-01 -0.61945E-03 2516 0.470E-02 0.358E-01
RMM: 7 -0.163732716043E+04 0.36931E-02 -0.25399E-03 2457 0.311E-02 0.263E-01
RMM: 8 -0.163733317064E+04 -0.60102E-02 -0.25016E-03 2580 0.250E-02 0.421E-01
RMM: 9 -0.163732598685E+04 0.71838E-02 -0.14591E-03 2549 0.209E-02 0.156E-01
RMM: 10 -0.163732643580E+04 -0.44895E-03 -0.10539E-03 2569 0.184E-02 0.150E-01
RMM: 11 -0.163732590232E+04 0.53347E-03 -0.57557E-04 2505 0.142E-02 0.946E-02
RMM: 12 -0.163732562427E+04 0.27805E-03 -0.15252E-04 2305 0.824E-03 0.479E-02
RMM: 13 -0.163732559501E+04 0.29257E-04 -0.45334E-05 1806 0.428E-03 0.246E-02
RMM: 14 -0.163732558727E+04 0.77435E-05 -0.16711E-05 1430 0.246E-03
4121 T= 1367. E= -.14735986E+04 F= -.16373256E+04 E0= -.16373272E+04 EK= 0.50712E+02 SP= 0.11E+03 SK= 0.17E-01
Information: wavefunction orthogonal band 1210 0.8594
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163774289639E+04 -0.41730E+00 -0.12028E+00 2421 0.785E-01 0.568E-01
RMM: 2 -0.163780713597E+04 -0.64240E-01 -0.30707E-01 2899 0.295E-01 0.904E-01
RMM: 3 -0.163798352608E+04 -0.17639E+00 -0.51168E-02 2603 0.126E-01 0.253E+00
RMM: 4 -0.163803490338E+04 -0.51377E-01 -0.44890E-02 2510 0.112E-01 0.280E+00
RMM: 5 -0.163787885541E+04 0.15605E+00 -0.23628E-02 2517 0.860E-02 0.125E+00
RMM: 6 -0.163779039604E+04 0.88459E-01 -0.12588E-02 2507 0.621E-02 0.602E-01
RMM: 7 -0.163777517327E+04 0.15223E-01 -0.52444E-03 2492 0.424E-02 0.245E-01
RMM: 8 -0.163777594922E+04 -0.77595E-03 -0.21914E-03 2497 0.277E-02 0.260E-01
RMM: 9 -0.163777989248E+04 -0.39433E-02 -0.21717E-03 2585 0.234E-02 0.359E-01
RMM: 10 -0.163777486803E+04 0.50244E-02 -0.13952E-03 2563 0.201E-02 0.179E-01
RMM: 11 -0.163777468596E+04 0.18207E-03 -0.84024E-04 2536 0.170E-02 0.120E-01
RMM: 12 -0.163777419361E+04 0.49235E-03 -0.29920E-04 2425 0.110E-02 0.486E-02
RMM: 13 -0.163777412957E+04 0.64049E-04 -0.67948E-05 2109 0.554E-03 0.287E-02
RMM: 14 -0.163777411668E+04 0.12886E-04 -0.23505E-05 1570 0.293E-03 0.168E-02
RMM: 15 -0.163777411392E+04 0.27637E-05 -0.93498E-06 1378 0.192E-03
4122 T= 1386. E= -.14736139E+04 F= -.16377741E+04 E0= -.16377769E+04 EK= 0.51401E+02 SP= 0.11E+03 SK= 0.40E-01
Information: wavefunction orthogonal band 1207 0.8976
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163797205536E+04 -0.19794E+00 -0.12610E+00 2420 0.800E-01 0.570E-01
RMM: 2 -0.163810974093E+04 -0.13769E+00 -0.33635E-01 2911 0.304E-01 0.186E+00
RMM: 3 -0.163805302872E+04 0.56712E-01 -0.48403E-02 2611 0.126E-01 0.134E+00
RMM: 4 -0.163816408043E+04 -0.11105E+00 -0.26162E-02 2589 0.869E-02 0.175E+00
RMM: 5 -0.163803160143E+04 0.13248E+00 -0.11558E-02 2494 0.602E-02 0.743E-01
RMM: 6 -0.163801452201E+04 0.17079E-01 -0.76707E-03 2531 0.472E-02 0.477E-01
RMM: 7 -0.163800823346E+04 0.62885E-02 -0.33672E-03 2486 0.342E-02 0.296E-01
RMM: 8 -0.163800955367E+04 -0.13202E-02 -0.21382E-03 2497 0.273E-02 0.300E-01
RMM: 9 -0.163801092822E+04 -0.13745E-02 -0.21640E-03 2615 0.236E-02 0.331E-01
RMM: 10 -0.163800672810E+04 0.42001E-02 -0.14167E-03 2575 0.207E-02 0.134E-01
RMM: 11 -0.163800637083E+04 0.35727E-03 -0.48731E-04 2454 0.139E-02 0.855E-02
RMM: 12 -0.163800610720E+04 0.26362E-03 -0.16432E-04 2340 0.782E-03 0.411E-02
RMM: 13 -0.163800603413E+04 0.73078E-04 -0.39568E-05 1756 0.414E-03 0.203E-02
RMM: 14 -0.163800602928E+04 0.48434E-05 -0.13947E-05 1391 0.229E-03
4123 T= 1401. E= -.14736150E+04 F= -.16380060E+04 E0= -.16380066E+04 EK= 0.51988E+02 SP= 0.11E+03 SK= 0.67E-01
Information: wavefunction orthogonal band 1204 0.8969
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163795407359E+04 0.51961E-01 -0.12503E+00 2420 0.792E-01 0.556E-01
RMM: 2 -0.163799234911E+04 -0.38276E-01 -0.33507E-01 2927 0.301E-01 0.619E-01
RMM: 3 -0.163843237794E+04 -0.44003E+00 -0.60436E-02 2570 0.137E-01 0.384E+00
RMM: 4 -0.163803630487E+04 0.39607E+00 -0.30004E-02 2479 0.102E-01 0.941E-01
RMM: 5 -0.163804018577E+04 -0.38809E-02 -0.12111E-02 2565 0.660E-02 0.100E+00
RMM: 6 -0.163799889637E+04 0.41289E-01 -0.60863E-03 2477 0.424E-02 0.604E-01
RMM: 7 -0.163799002869E+04 0.88677E-02 -0.34813E-03 2486 0.367E-02 0.282E-01
RMM: 8 -0.163798946191E+04 0.56678E-03 -0.15541E-03 2454 0.246E-02 0.209E-01
RMM: 9 -0.163799175140E+04 -0.22895E-02 -0.14356E-03 2574 0.205E-02 0.238E-01
RMM: 10 -0.163799058838E+04 0.11630E-02 -0.12838E-03 2606 0.175E-02 0.238E-01
RMM: 11 -0.163798878512E+04 0.18033E-02 -0.73566E-04 2533 0.161E-02 0.101E-01
RMM: 12 -0.163798859206E+04 0.19305E-03 -0.23292E-04 2343 0.979E-03 0.539E-02
RMM: 13 -0.163798849893E+04 0.93136E-04 -0.59109E-05 2031 0.512E-03 0.217E-02
RMM: 14 -0.163798849398E+04 0.49441E-05 -0.20055E-05 1521 0.256E-03
4124 T= 1413. E= -.14736086E+04 F= -.16379885E+04 E0= -.16379848E+04 EK= 0.52421E+02 SP= 0.11E+03 SK= 0.96E-01
Information: wavefunction orthogonal band 1209 0.8977
Information: wavefunction orthogonal band 1210 0.8954
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163774169758E+04 0.24680E+00 -0.12169E+00 2421 0.780E-01 0.533E-01
RMM: 2 -0.163786828974E+04 -0.12659E+00 -0.32690E-01 2909 0.300E-01 0.163E+00
RMM: 3 -0.163782805416E+04 0.40236E-01 -0.48200E-02 2613 0.124E-01 0.147E+00
RMM: 4 -0.163799212161E+04 -0.16407E+00 -0.37836E-02 2513 0.104E-01 0.238E+00
RMM: 5 -0.163788533481E+04 0.10679E+00 -0.21523E-02 2513 0.795E-02 0.126E+00
RMM: 6 -0.163777639799E+04 0.10894E+00 -0.77138E-03 2477 0.534E-02 0.265E-01
RMM: 7 -0.163777883726E+04 -0.24393E-02 -0.50725E-03 2581 0.361E-02 0.314E-01
RMM: 8 -0.163777868027E+04 0.15700E-03 -0.24778E-03 2497 0.283E-02 0.300E-01
RMM: 9 -0.163777876538E+04 -0.85119E-04 -0.19237E-03 2564 0.229E-02 0.279E-01
RMM: 10 -0.163777611336E+04 0.26520E-02 -0.12213E-03 2541 0.198E-02 0.166E-01
RMM: 11 -0.163777553153E+04 0.58183E-03 -0.44261E-04 2441 0.137E-02 0.774E-02
RMM: 12 -0.163777539005E+04 0.14148E-03 -0.13800E-04 2298 0.769E-03 0.399E-02
RMM: 13 -0.163777534123E+04 0.48818E-04 -0.40406E-05 1744 0.408E-03 0.190E-02
RMM: 14 -0.163777533490E+04 0.63272E-05 -0.14716E-05 1405 0.239E-03
4125 T= 1421. E= -.14736113E+04 F= -.16377753E+04 E0= -.16377683E+04 EK= 0.52728E+02 SP= 0.11E+03 SK= 0.13E+00
Information: wavefunction orthogonal band 1207 0.8965
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163740537735E+04 0.36996E+00 -0.12464E+00 2423 0.787E-01 0.522E-01
RMM: 2 -0.163749188979E+04 -0.86512E-01 -0.34741E-01 2908 0.305E-01 0.114E+00
RMM: 3 -0.163752996537E+04 -0.38076E-01 -0.48964E-02 2622 0.124E-01 0.173E+00
RMM: 4 -0.163776942919E+04 -0.23946E+00 -0.40645E-02 2528 0.105E-01 0.308E+00
RMM: 5 -0.163749664145E+04 0.27279E+00 -0.21707E-02 2508 0.830E-02 0.871E-01
RMM: 6 -0.163744620362E+04 0.50438E-01 -0.77788E-03 2488 0.535E-02 0.389E-01
RMM: 7 -0.163744289035E+04 0.33133E-02 -0.43518E-03 2547 0.351E-02 0.270E-01
RMM: 8 -0.163744414210E+04 -0.12518E-02 -0.19412E-03 2467 0.263E-02 0.299E-01
RMM: 9 -0.163744497622E+04 -0.83412E-03 -0.18467E-03 2577 0.227E-02 0.310E-01
RMM: 10 -0.163744196089E+04 0.30153E-02 -0.13684E-03 2573 0.204E-02 0.168E-01
RMM: 11 -0.163744141162E+04 0.54927E-03 -0.54157E-04 2459 0.151E-02 0.873E-02
RMM: 12 -0.163744124770E+04 0.16391E-03 -0.18259E-04 2359 0.893E-03 0.447E-02
RMM: 13 -0.163744118766E+04 0.60047E-04 -0.50698E-05 1909 0.468E-03 0.203E-02
RMM: 14 -0.163744118634E+04 0.13214E-05 -0.17716E-05 1447 0.254E-03
4126 T= 1429. E= -.14736036E+04 F= -.16374412E+04 E0= -.16374329E+04 EK= 0.52995E+02 SP= 0.11E+03 SK= 0.16E+00
Information: wavefunction orthogonal band 1198 0.8978
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163711584526E+04 0.32534E+00 -0.12728E+00 2422 0.802E-01 0.567E-01
RMM: 2 -0.163721662718E+04 -0.10078E+00 -0.35375E-01 2906 0.307E-01 0.146E+00
RMM: 3 -0.163723967572E+04 -0.23049E-01 -0.50873E-02 2599 0.128E-01 0.183E+00
RMM: 4 -0.163753210211E+04 -0.29243E+00 -0.37261E-02 2542 0.101E-01 0.280E+00
RMM: 5 -0.163717966121E+04 0.35244E+00 -0.19366E-02 2495 0.791E-02 0.773E-01
RMM: 6 -0.163715835241E+04 0.21309E-01 -0.86671E-03 2527 0.542E-02 0.412E-01
RMM: 7 -0.163715369618E+04 0.46562E-02 -0.35041E-03 2461 0.353E-02 0.289E-01
RMM: 8 -0.163715404797E+04 -0.35179E-03 -0.22028E-03 2487 0.277E-02 0.288E-01
RMM: 9 -0.163715592045E+04 -0.18725E-02 -0.19449E-03 2574 0.242E-02 0.310E-01
RMM: 10 -0.163715275268E+04 0.31678E-02 -0.13338E-03 2573 0.190E-02 0.157E-01
RMM: 11 -0.163715192549E+04 0.82719E-03 -0.48999E-04 2448 0.139E-02 0.835E-02
RMM: 12 -0.163715175514E+04 0.17035E-03 -0.15009E-04 2300 0.829E-03 0.403E-02
RMM: 13 -0.163715172830E+04 0.26841E-04 -0.46168E-05 1795 0.419E-03 0.262E-02
RMM: 14 -0.163715171446E+04 0.13839E-04 -0.15551E-05 1419 0.246E-03 0.132E-02
RMM: 15 -0.163715171378E+04 0.68097E-06 -0.77923E-06 1375 0.169E-03
4127 T= 1439. E= -.14735962E+04 F= -.16371517E+04 E0= -.16371430E+04 EK= 0.53373E+02 SP= 0.11E+03 SK= 0.19E+00
Information: wavefunction orthogonal band 1209 0.8973
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163704069531E+04 0.11102E+00 -0.12574E+00 2421 0.800E-01 0.570E-01
RMM: 2 -0.163710922678E+04 -0.68531E-01 -0.34915E-01 2918 0.302E-01 0.100E+00
RMM: 3 -0.163726368725E+04 -0.15446E+00 -0.53249E-02 2607 0.129E-01 0.261E+00
RMM: 4 -0.163727643465E+04 -0.12747E-01 -0.32717E-02 2516 0.101E-01 0.192E+00
RMM: 5 -0.163716985606E+04 0.10658E+00 -0.17162E-02 2497 0.736E-02 0.131E+00
RMM: 6 -0.163707904095E+04 0.90815E-01 -0.91587E-03 2502 0.550E-02 0.388E-01
RMM: 7 -0.163707809383E+04 0.94712E-03 -0.33692E-03 2468 0.367E-02 0.291E-01
RMM: 8 -0.163707893421E+04 -0.84038E-03 -0.20947E-03 2495 0.267E-02 0.311E-01
RMM: 9 -0.163707993646E+04 -0.10023E-02 -0.19879E-03 2588 0.235E-02 0.294E-01
RMM: 10 -0.163707737765E+04 0.25588E-02 -0.14800E-03 2596 0.198E-02 0.162E-01
RMM: 11 -0.163707635963E+04 0.10180E-02 -0.53407E-04 2455 0.145E-02 0.746E-02
RMM: 12 -0.163707623532E+04 0.12431E-03 -0.14728E-04 2306 0.825E-03 0.338E-02
RMM: 13 -0.163707623657E+04 -0.12460E-05 -0.56685E-05 1919 0.404E-03
4128 T= 1456. E= -.14735909E+04 F= -.16370762E+04 E0= -.16370660E+04 EK= 0.54023E+02 SP= 0.11E+03 SK= 0.21E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163726409758E+04 -0.18786E+00 -0.12346E+00 2421 0.786E-01 0.566E-01
RMM: 2 -0.163731254229E+04 -0.48445E-01 -0.35398E-01 2934 0.299E-01 0.692E-01
RMM: 3 -0.163768917069E+04 -0.37663E+00 -0.60436E-02 2595 0.135E-01 0.362E+00
RMM: 4 -0.163738418681E+04 0.30498E+00 -0.34422E-02 2495 0.107E-01 0.118E+00
RMM: 5 -0.163736976210E+04 0.14425E-01 -0.14190E-02 2521 0.706E-02 0.121E+00
RMM: 6 -0.163730519406E+04 0.64568E-01 -0.60519E-03 2503 0.431E-02 0.471E-01
RMM: 7 -0.163730410964E+04 0.10844E-02 -0.38530E-03 2519 0.365E-02 0.346E-01
RMM: 8 -0.163730192803E+04 0.21816E-02 -0.16828E-03 2469 0.243E-02 0.237E-01
RMM: 9 -0.163730579249E+04 -0.38645E-02 -0.17029E-03 2600 0.215E-02 0.306E-01
RMM: 10 -0.163730113886E+04 0.46536E-02 -0.12687E-03 2600 0.184E-02 0.139E-01
RMM: 11 -0.163730087477E+04 0.26409E-03 -0.50683E-04 2477 0.140E-02 0.102E-01
RMM: 12 -0.163730063022E+04 0.24455E-03 -0.18862E-04 2336 0.903E-03 0.503E-02
RMM: 13 -0.163730057319E+04 0.57024E-04 -0.55235E-05 1998 0.475E-03 0.303E-02
RMM: 14 -0.163730055998E+04 0.13210E-04 -0.21090E-05 1512 0.280E-03 0.173E-02
RMM: 15 -0.163730055559E+04 0.43892E-05 -0.83211E-06 1372 0.177E-03
4129 T= 1483. E= -.14736009E+04 F= -.16373006E+04 E0= -.16372864E+04 EK= 0.55009E+02 SP= 0.11E+03 SK= 0.23E+00
Information: wavefunction orthogonal band 1206 0.8922
Information: wavefunction orthogonal band 1208 0.8991
Information: wavefunction orthogonal band 1210 0.8853
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163768766477E+04 -0.38710E+00 -0.12268E+00 2421 0.789E-01 0.569E-01
RMM: 2 -0.163773833664E+04 -0.50672E-01 -0.33934E-01 2931 0.297E-01 0.864E-01
RMM: 3 -0.163798360830E+04 -0.24527E+00 -0.53641E-02 2593 0.130E-01 0.310E+00
RMM: 4 -0.163797842146E+04 0.51868E-02 -0.33088E-02 2490 0.104E-01 0.248E+00
RMM: 5 -0.163773539868E+04 0.24302E+00 -0.13890E-02 2479 0.740E-02 0.551E-01
RMM: 6 -0.163773545051E+04 -0.51834E-04 -0.78613E-03 2545 0.489E-02 0.519E-01
RMM: 7 -0.163772427938E+04 0.11171E-01 -0.32202E-03 2466 0.333E-02 0.302E-01
RMM: 8 -0.163772408401E+04 0.19537E-03 -0.18052E-03 2497 0.253E-02 0.222E-01
RMM: 9 -0.163772606569E+04 -0.19817E-02 -0.15814E-03 2557 0.217E-02 0.259E-01
RMM: 10 -0.163772534637E+04 0.71933E-03 -0.15844E-03 2645 0.195E-02 0.231E-01
RMM: 11 -0.163772271156E+04 0.26348E-02 -0.73104E-04 2527 0.156E-02 0.709E-02
RMM: 12 -0.163772258058E+04 0.13098E-03 -0.16256E-04 2309 0.863E-03 0.412E-02
RMM: 13 -0.163772255743E+04 0.23148E-04 -0.49912E-05 1811 0.423E-03 0.211E-02
RMM: 14 -0.163772255348E+04 0.39489E-05 -0.15264E-05 1454 0.239E-03
4130 T= 1516. E= -.14736083E+04 F= -.16377226E+04 E0= -.16377029E+04 EK= 0.56225E+02 SP= 0.11E+03 SK= 0.23E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163819700748E+04 -0.47445E+00 -0.12590E+00 2420 0.798E-01 0.594E-01
RMM: 2 -0.163826842753E+04 -0.71420E-01 -0.34718E-01 2913 0.301E-01 0.112E+00
RMM: 3 -0.163840352505E+04 -0.13510E+00 -0.52565E-02 2612 0.128E-01 0.241E+00
RMM: 4 -0.163858324398E+04 -0.17972E+00 -0.43728E-02 2501 0.113E-01 0.321E+00
RMM: 5 -0.163829620502E+04 0.28704E+00 -0.22642E-02 2489 0.879E-02 0.941E-01
RMM: 6 -0.163823518433E+04 0.61021E-01 -0.83821E-03 2487 0.563E-02 0.315E-01
RMM: 7 -0.163823513091E+04 0.53417E-04 -0.40559E-03 2529 0.365E-02 0.306E-01
RMM: 8 -0.163823377096E+04 0.13599E-02 -0.17964E-03 2456 0.259E-02 0.207E-01
RMM: 9 -0.163823322980E+04 0.54116E-03 -0.10409E-03 2470 0.202E-02 0.171E-01
RMM: 10 -0.163823555182E+04 -0.23220E-02 -0.11230E-03 2604 0.179E-02 0.255E-01
RMM: 11 -0.163823306249E+04 0.24893E-02 -0.72229E-04 2573 0.140E-02 0.110E-01
RMM: 12 -0.163823264573E+04 0.41675E-03 -0.18818E-04 2319 0.901E-03 0.443E-02
RMM: 13 -0.163823260586E+04 0.39877E-04 -0.54231E-05 1923 0.458E-03 0.232E-02
RMM: 14 -0.163823260010E+04 0.57578E-05 -0.20709E-05 1518 0.268E-03
4131 T= 1551. E= -.14736123E+04 F= -.16382326E+04 E0= -.16382088E+04 EK= 0.57537E+02 SP= 0.11E+03 SK= 0.21E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163876222007E+04 -0.52961E+00 -0.12896E+00 2421 0.797E-01 0.582E-01
RMM: 2 -0.163884567704E+04 -0.83457E-01 -0.36949E-01 2914 0.306E-01 0.130E+00
RMM: 3 -0.163891525451E+04 -0.69577E-01 -0.51333E-02 2624 0.127E-01 0.208E+00
RMM: 4 -0.163894742309E+04 -0.32169E-01 -0.26522E-02 2519 0.925E-02 0.170E+00
RMM: 5 -0.163884471513E+04 0.10271E+00 -0.12636E-02 2488 0.643E-02 0.962E-01
RMM: 6 -0.163880677624E+04 0.37939E-01 -0.76470E-03 2516 0.483E-02 0.436E-01
RMM: 7 -0.163880132514E+04 0.54511E-02 -0.28101E-03 2451 0.338E-02 0.272E-01
RMM: 8 -0.163880441932E+04 -0.30942E-02 -0.22362E-03 2517 0.266E-02 0.323E-01
RMM: 9 -0.163880315591E+04 0.12634E-02 -0.17522E-03 2559 0.221E-02 0.257E-01
RMM: 10 -0.163880140318E+04 0.17527E-02 -0.13409E-03 2585 0.196E-02 0.169E-01
RMM: 11 -0.163880045590E+04 0.94728E-03 -0.55460E-04 2468 0.146E-02 0.933E-02
RMM: 12 -0.163880023407E+04 0.22183E-03 -0.15341E-04 2301 0.839E-03 0.325E-02
RMM: 13 -0.163880021997E+04 0.14100E-04 -0.40664E-05 1718 0.398E-03 0.167E-02
RMM: 14 -0.163880021990E+04 0.63330E-07 -0.14621E-05 1441 0.226E-03
4132 T= 1587. E= -.14736177E+04 F= -.16388002E+04 E0= -.16387756E+04 EK= 0.58874E+02 SP= 0.11E+03 SK= 0.18E+00
Information: wavefunction orthogonal band 1209 0.8615
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163936103909E+04 -0.56082E+00 -0.13049E+00 2420 0.803E-01 0.586E-01
RMM: 2 -0.163942295229E+04 -0.61913E-01 -0.38307E-01 2927 0.309E-01 0.900E-01
RMM: 3 -0.163963240353E+04 -0.20945E+00 -0.56172E-02 2567 0.134E-01 0.268E+00
RMM: 4 -0.163982521832E+04 -0.19281E+00 -0.48360E-02 2506 0.117E-01 0.362E+00
RMM: 5 -0.163943999506E+04 0.38522E+00 -0.22996E-02 2494 0.905E-02 0.790E-01
RMM: 6 -0.163941184419E+04 0.28151E-01 -0.10442E-02 2501 0.601E-02 0.530E-01
RMM: 7 -0.163940219119E+04 0.96530E-02 -0.47404E-03 2497 0.398E-02 0.287E-01
RMM: 8 -0.163940499004E+04 -0.27989E-02 -0.21306E-03 2470 0.278E-02 0.315E-01
RMM: 9 -0.163940360145E+04 0.13886E-02 -0.17834E-03 2553 0.218E-02 0.255E-01
RMM: 10 -0.163940079174E+04 0.28097E-02 -0.11784E-03 2534 0.199E-02 0.141E-01
RMM: 11 -0.163940057781E+04 0.21392E-03 -0.47632E-04 2445 0.143E-02 0.776E-02
RMM: 12 -0.163940051498E+04 0.62829E-04 -0.18706E-04 2358 0.859E-03 0.642E-02
RMM: 13 -0.163940035473E+04 0.16026E-03 -0.58674E-05 2024 0.474E-03 0.213E-02
RMM: 14 -0.163940034741E+04 0.73119E-05 -0.18442E-05 1490 0.262E-03
4133 T= 1622. E= -.14736278E+04 F= -.16394003E+04 E0= -.16393774E+04 EK= 0.60171E+02 SP= 0.11E+03 SK= 0.13E+00
Information: wavefunction orthogonal band 1204 0.8839
Information: wavefunction orthogonal band 1210 0.8761
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163995280391E+04 -0.55245E+00 -0.13284E+00 2421 0.819E-01 0.597E-01
RMM: 2 -0.164002061160E+04 -0.67808E-01 -0.37552E-01 2919 0.310E-01 0.110E+00
RMM: 3 -0.164018950078E+04 -0.16889E+00 -0.55554E-02 2590 0.133E-01 0.268E+00
RMM: 4 -0.164007440153E+04 0.11510E+00 -0.36622E-02 2522 0.106E-01 0.157E+00
RMM: 5 -0.164001480876E+04 0.59593E-01 -0.15963E-02 2473 0.779E-02 0.827E-01
RMM: 6 -0.164002859894E+04 -0.13790E-01 -0.74762E-03 2567 0.439E-02 0.805E-01
RMM: 7 -0.163999285464E+04 0.35744E-01 -0.44332E-03 2502 0.376E-02 0.263E-01
RMM: 8 -0.164000553601E+04 -0.12681E-01 -0.37596E-03 2580 0.303E-02 0.473E-01
RMM: 9 -0.163999195333E+04 0.13583E-01 -0.22105E-03 2555 0.251E-02 0.167E-01
RMM: 10 -0.163999187342E+04 0.79910E-04 -0.11664E-03 2497 0.208E-02 0.166E-01
RMM: 11 -0.163999136870E+04 0.50471E-03 -0.47089E-04 2437 0.145E-02 0.890E-02
RMM: 12 -0.163999119678E+04 0.17193E-03 -0.13194E-04 2295 0.794E-03 0.328E-02
RMM: 13 -0.163999118992E+04 0.68550E-05 -0.38927E-05 1699 0.386E-03
4134 T= 1654. E= -.14736404E+04 F= -.16399912E+04 E0= -.16399703E+04 EK= 0.61350E+02 SP= 0.10E+03 SK= 0.84E-01
Information: wavefunction orthogonal band 1208 0.8785
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164048511460E+04 -0.49392E+00 -0.13954E+00 2422 0.835E-01 0.610E-01
RMM: 2 -0.164061174495E+04 -0.12663E+00 -0.39834E-01 2926 0.317E-01 0.189E+00
RMM: 3 -0.164060123643E+04 0.10509E-01 -0.55418E-02 2606 0.134E-01 0.166E+00
RMM: 4 -0.164073757197E+04 -0.13634E+00 -0.37109E-02 2631 0.966E-02 0.177E+00
RMM: 5 -0.164058383466E+04 0.15374E+00 -0.16855E-02 2490 0.710E-02 0.120E+00
RMM: 6 -0.164053287233E+04 0.50962E-01 -0.10433E-02 2520 0.552E-02 0.434E-01
RMM: 7 -0.164052824325E+04 0.46291E-02 -0.50108E-03 2530 0.396E-02 0.328E-01
RMM: 8 -0.164052727826E+04 0.96499E-03 -0.20237E-03 2442 0.282E-02 0.262E-01
RMM: 9 -0.164053187449E+04 -0.45962E-02 -0.22216E-03 2594 0.246E-02 0.367E-01
RMM: 10 -0.164052642580E+04 0.54487E-02 -0.15530E-03 2584 0.209E-02 0.166E-01
RMM: 11 -0.164052581708E+04 0.60871E-03 -0.49252E-04 2434 0.147E-02 0.798E-02
RMM: 12 -0.164052571213E+04 0.10496E-03 -0.16026E-04 2308 0.823E-03 0.451E-02
RMM: 13 -0.164052564326E+04 0.68868E-04 -0.48142E-05 1835 0.428E-03 0.226E-02
RMM: 14 -0.164052563336E+04 0.98996E-05 -0.15304E-05 1432 0.244E-03
4135 T= 1680. E= -.14736473E+04 F= -.16405256E+04 E0= -.16405048E+04 EK= 0.62332E+02 SP= 0.10E+03 SK= 0.39E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164092933946E+04 -0.40370E+00 -0.14765E+00 2423 0.840E-01 0.605E-01
RMM: 2 -0.164099068781E+04 -0.61348E-01 -0.44175E-01 2928 0.324E-01 0.806E-01
RMM: 3 -0.164131690035E+04 -0.32621E+00 -0.68919E-02 2566 0.146E-01 0.335E+00
RMM: 4 -0.164137449358E+04 -0.57593E-01 -0.50143E-02 2579 0.114E-01 0.263E+00
RMM: 5 -0.164105272003E+04 0.32177E+00 -0.23540E-02 2492 0.885E-02 0.147E+00
RMM: 6 -0.164098001593E+04 0.72704E-01 -0.14517E-02 2526 0.671E-02 0.514E-01
RMM: 7 -0.164097850572E+04 0.15102E-02 -0.63396E-03 2542 0.442E-02 0.341E-01
RMM: 8 -0.164097892956E+04 -0.42384E-03 -0.21905E-03 2465 0.281E-02 0.287E-01
RMM: 9 -0.164097978831E+04 -0.85875E-03 -0.19355E-03 2544 0.225E-02 0.297E-01
RMM: 10 -0.164097570130E+04 0.40870E-02 -0.13241E-03 2523 0.216E-02 0.151E-01
RMM: 11 -0.164097569919E+04 0.21128E-05 -0.63380E-04 2469 0.163E-02 0.121E-01
RMM: 12 -0.164097536516E+04 0.33403E-03 -0.22476E-04 2350 0.100E-02 0.475E-02
RMM: 13 -0.164097531114E+04 0.54019E-04 -0.62883E-05 2062 0.507E-03 0.260E-02
RMM: 14 -0.164097529996E+04 0.11186E-04 -0.24184E-05 1567 0.280E-03 0.184E-02
RMM: 15 -0.164097529499E+04 0.49681E-05 -0.95337E-06 1381 0.190E-03
4136 T= 1699. E= -.14736633E+04 F= -.16409753E+04 E0= -.16409527E+04 EK= 0.63041E+02 SP= 0.10E+03 SK= 0.86E-02
Information: wavefunction orthogonal band 1203 0.8985
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164117281884E+04 -0.19752E+00 -0.15388E+00 2427 0.853E-01 0.640E-01
RMM: 2 -0.164129088399E+04 -0.11807E+00 -0.45679E-01 2929 0.330E-01 0.157E+00
RMM: 3 -0.164135966380E+04 -0.68780E-01 -0.62269E-02 2592 0.141E-01 0.236E+00
RMM: 4 -0.164131383259E+04 0.45831E-01 -0.33365E-02 2530 0.103E-01 0.115E+00
RMM: 5 -0.164131614297E+04 -0.23104E-02 -0.14941E-02 2497 0.685E-02 0.141E+00
RMM: 6 -0.164122623921E+04 0.89904E-01 -0.74400E-03 2503 0.480E-02 0.451E-01
RMM: 7 -0.164122200485E+04 0.42344E-02 -0.39929E-03 2518 0.375E-02 0.281E-01
RMM: 8 -0.164122235177E+04 -0.34692E-03 -0.16630E-03 2441 0.257E-02 0.269E-01
RMM: 9 -0.164122485520E+04 -0.25034E-02 -0.17594E-03 2588 0.224E-02 0.328E-01
RMM: 10 -0.164122241435E+04 0.24408E-02 -0.18070E-03 2643 0.214E-02 0.213E-01
RMM: 11 -0.164122091619E+04 0.14982E-02 -0.61323E-04 2468 0.156E-02 0.104E-01
RMM: 12 -0.164122068479E+04 0.23140E-03 -0.17436E-04 2326 0.845E-03 0.531E-02
RMM: 13 -0.164122060132E+04 0.83474E-04 -0.52866E-05 1922 0.469E-03 0.225E-02
RMM: 14 -0.164122059575E+04 0.55652E-05 -0.19251E-05 1508 0.252E-03
4137 T= 1707. E= -.14736789E+04 F= -.16412206E+04 E0= -.16411968E+04 EK= 0.63341E+02 SP= 0.10E+03 SK= 0.39E-03
Information: wavefunction orthogonal band 1208 0.8747
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164100696586E+04 0.21364E+00 -0.15554E+00 2422 0.882E-01 0.696E-01
RMM: 2 -0.164138549254E+04 -0.37853E+00 -0.44296E-01 2893 0.337E-01 0.329E+00
RMM: 3 -0.164109091016E+04 0.29458E+00 -0.73855E-02 2544 0.155E-01 0.137E+00
RMM: 4 -0.164116067033E+04 -0.69760E-01 -0.43390E-02 2559 0.115E-01 0.167E+00
RMM: 5 -0.164112542177E+04 0.35249E-01 -0.19278E-02 2481 0.803E-02 0.121E+00
RMM: 6 -0.164105664934E+04 0.68772E-01 -0.70007E-03 2532 0.464E-02 0.359E-01
RMM: 7 -0.164105439110E+04 0.22582E-02 -0.34417E-03 2517 0.344E-02 0.279E-01
RMM: 8 -0.164106097007E+04 -0.65790E-02 -0.32700E-03 2594 0.288E-02 0.396E-01
RMM: 9 -0.164105487992E+04 0.60902E-02 -0.24714E-03 2597 0.254E-02 0.262E-01
RMM: 10 -0.164105311097E+04 0.17689E-02 -0.13000E-03 2506 0.218E-02 0.157E-01
RMM: 11 -0.164105254369E+04 0.56728E-03 -0.40932E-04 2423 0.136E-02 0.719E-02
RMM: 12 -0.164105245399E+04 0.89696E-04 -0.12322E-04 2291 0.720E-03 0.474E-02
RMM: 13 -0.164105240223E+04 0.51757E-04 -0.39458E-05 1712 0.384E-03 0.182E-02
RMM: 14 -0.164105240059E+04 0.16387E-05 -0.15866E-05 1434 0.242E-03
4138 T= 1699. E= -.14736843E+04 F= -.16410524E+04 E0= -.16410309E+04 EK= 0.63023E+02 SP= 0.10E+03 SK= 0.17E-01
Information: wavefunction orthogonal band 1210 0.8917
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164031948585E+04 0.73292E+00 -0.16385E+00 2420 0.914E-01 0.692E-01
RMM: 2 -0.164038192479E+04 -0.62439E-01 -0.44981E-01 2907 0.343E-01 0.663E-01
RMM: 3 -0.164117438714E+04 -0.79246E+00 -0.99090E-02 2598 0.166E-01 0.514E+00
RMM: 4 -0.164051102097E+04 0.66337E+00 -0.58754E-02 2484 0.138E-01 0.198E+00
RMM: 5 -0.164049519910E+04 0.15822E-01 -0.31625E-02 2492 0.107E-01 0.164E+00
RMM: 6 -0.164038786992E+04 0.10733E+00 -0.11929E-02 2502 0.604E-02 0.732E-01
RMM: 7 -0.164036783119E+04 0.20039E-01 -0.61486E-03 2498 0.463E-02 0.298E-01
RMM: 8 -0.164036714352E+04 0.68767E-03 -0.19307E-03 2430 0.278E-02 0.251E-01
RMM: 9 -0.164036708166E+04 0.61855E-04 -0.13058E-03 2456 0.232E-02 0.216E-01
RMM: 10 -0.164037003176E+04 -0.29501E-02 -0.15410E-03 2613 0.215E-02 0.283E-01
RMM: 11 -0.164036741276E+04 0.26190E-02 -0.10698E-03 2590 0.169E-02 0.158E-01
RMM: 12 -0.164036631975E+04 0.10930E-02 -0.32789E-04 2407 0.116E-02 0.603E-02
RMM: 13 -0.164036625628E+04 0.63474E-04 -0.84192E-05 2185 0.587E-03 0.239E-02
RMM: 14 -0.164036625440E+04 0.18785E-05 -0.30836E-05 1624 0.305E-03
4139 T= 1671. E= -.14736657E+04 F= -.16403663E+04 E0= -.16403501E+04 EK= 0.62009E+02 SP= 0.10E+03 SK= 0.55E-01
Information: wavefunction orthogonal band 1206 0.8948
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163926330769E+04 0.11029E+01 -0.16729E+00 2421 0.928E-01 0.656E-01
RMM: 2 -0.163938725025E+04 -0.12394E+00 -0.45796E-01 2907 0.346E-01 0.167E+00
RMM: 3 -0.163942789733E+04 -0.40647E-01 -0.64800E-02 2604 0.145E-01 0.209E+00
RMM: 4 -0.163936596925E+04 0.61928E-01 -0.29246E-02 2558 0.967E-02 0.877E-01
RMM: 5 -0.163932899797E+04 0.36971E-01 -0.10672E-02 2489 0.603E-02 0.635E-01
RMM: 6 -0.163933476325E+04 -0.57653E-02 -0.61141E-03 2579 0.388E-02 0.780E-01
RMM: 7 -0.163931434973E+04 0.20414E-01 -0.44728E-03 2534 0.374E-02 0.372E-01
RMM: 8 -0.163931565097E+04 -0.13012E-02 -0.27620E-03 2528 0.295E-02 0.342E-01
RMM: 9 -0.163931526787E+04 0.38310E-03 -0.23500E-03 2579 0.249E-02 0.351E-01
RMM: 10 -0.163931144163E+04 0.38262E-02 -0.15144E-03 2542 0.234E-02 0.174E-01
RMM: 11 -0.163931102597E+04 0.41566E-03 -0.62249E-04 2462 0.159E-02 0.924E-02
RMM: 12 -0.163931081535E+04 0.21062E-03 -0.17960E-04 2320 0.891E-03 0.407E-02
RMM: 13 -0.163931077297E+04 0.42376E-04 -0.52260E-05 1915 0.442E-03 0.247E-02
RMM: 14 -0.163931076017E+04 0.12809E-04 -0.18606E-05 1487 0.256E-03 0.165E-02
RMM: 15 -0.163931075672E+04 0.34421E-05 -0.78015E-06 1379 0.173E-03
4140 T= 1630. E= -.14736382E+04 F= -.16393108E+04 E0= -.16393001E+04 EK= 0.60469E+02 SP= 0.11E+03 SK= 0.10E+00
Information: wavefunction orthogonal band 1208 0.8831
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163809457521E+04 0.12162E+01 -0.16522E+00 2420 0.923E-01 0.614E-01
RMM: 2 -0.163851879347E+04 -0.42422E+00 -0.46362E-01 2886 0.349E-01 0.352E+00
RMM: 3 -0.163815685148E+04 0.36194E+00 -0.71924E-02 2564 0.155E-01 0.958E-01
RMM: 4 -0.163859165199E+04 -0.43480E+00 -0.58350E-02 2555 0.123E-01 0.301E+00
RMM: 5 -0.163821095016E+04 0.38070E+00 -0.29269E-02 2486 0.938E-02 0.108E+00
RMM: 6 -0.163814277778E+04 0.68172E-01 -0.10999E-02 2492 0.623E-02 0.310E-01
RMM: 7 -0.163814678772E+04 -0.40099E-02 -0.55579E-03 2514 0.421E-02 0.455E-01
RMM: 8 -0.163815080411E+04 -0.40164E-02 -0.49005E-03 2582 0.357E-02 0.487E-01
RMM: 9 -0.163814214353E+04 0.86606E-02 -0.23716E-03 2520 0.277E-02 0.206E-01
RMM: 10 -0.163814161097E+04 0.53256E-03 -0.10917E-03 2459 0.210E-02 0.145E-01
RMM: 11 -0.163814116687E+04 0.44410E-03 -0.44100E-04 2417 0.137E-02 0.591E-02
RMM: 12 -0.163814110471E+04 0.62160E-04 -0.13199E-04 2356 0.691E-03 0.457E-02
RMM: 13 -0.163814101959E+04 0.85127E-04 -0.50904E-05 1875 0.403E-03 0.186E-02
RMM: 14 -0.163814101651E+04 0.30781E-05 -0.17002E-05 1444 0.251E-03
4141 T= 1582. E= -.14736232E+04 F= -.16381410E+04 E0= -.16381341E+04 EK= 0.58688E+02 SP= 0.11E+03 SK= 0.14E+00
Information: wavefunction orthogonal band 1204 0.8953
Information: wavefunction orthogonal band 1210 0.8928
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163699516010E+04 0.11459E+01 -0.15424E+00 2420 0.903E-01 0.634E-01
RMM: 2 -0.163738487922E+04 -0.38972E+00 -0.41020E-01 2870 0.338E-01 0.321E+00
RMM: 3 -0.163706559757E+04 0.31928E+00 -0.68039E-02 2566 0.150E-01 0.122E+00
RMM: 4 -0.163739724155E+04 -0.33164E+00 -0.60170E-02 2567 0.122E-01 0.256E+00
RMM: 5 -0.163721703588E+04 0.18021E+00 -0.39314E-02 2556 0.995E-02 0.173E+00
RMM: 6 -0.163703876112E+04 0.17827E+00 -0.16510E-02 2493 0.737E-02 0.366E-01
RMM: 7 -0.163704345453E+04 -0.46934E-02 -0.83836E-03 2583 0.460E-02 0.422E-01
RMM: 8 -0.163704967418E+04 -0.62196E-02 -0.57558E-03 2559 0.383E-02 0.599E-01
RMM: 9 -0.163703670997E+04 0.12964E-01 -0.27582E-03 2493 0.307E-02 0.204E-01
RMM: 10 -0.163703631129E+04 0.39868E-03 -0.11863E-03 2448 0.223E-02 0.143E-01
RMM: 11 -0.163703599959E+04 0.31170E-03 -0.43751E-04 2410 0.142E-02 0.905E-02
RMM: 12 -0.163703585869E+04 0.14090E-03 -0.15089E-04 2314 0.816E-03 0.390E-02
RMM: 13 -0.163703583235E+04 0.26335E-04 -0.59939E-05 1982 0.436E-03 0.203E-02
RMM: 14 -0.163703582592E+04 0.64377E-05 -0.20714E-05 1523 0.262E-03
4142 T= 1534. E= -.14736026E+04 F= -.16370358E+04 E0= -.16370313E+04 EK= 0.56918E+02 SP= 0.11E+03 SK= 0.17E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163617153413E+04 0.86430E+00 -0.15785E+00 2420 0.922E-01 0.670E-01
RMM: 2 -0.163628711265E+04 -0.11558E+00 -0.37826E-01 2871 0.334E-01 0.143E+00
RMM: 3 -0.163637042328E+04 -0.83311E-01 -0.62591E-02 2607 0.141E-01 0.249E+00
RMM: 4 -0.163653050292E+04 -0.16008E+00 -0.54175E-02 2540 0.119E-01 0.224E+00
RMM: 5 -0.163641410273E+04 0.11640E+00 -0.35354E-02 2538 0.973E-02 0.200E+00
RMM: 6 -0.163621323829E+04 0.20086E+00 -0.17755E-02 2509 0.750E-02 0.446E-01
RMM: 7 -0.163621675109E+04 -0.35128E-02 -0.81949E-03 2534 0.497E-02 0.432E-01
RMM: 8 -0.163622671680E+04 -0.99657E-02 -0.59318E-03 2561 0.390E-02 0.629E-01
RMM: 9 -0.163621156509E+04 0.15152E-01 -0.33524E-03 2522 0.325E-02 0.223E-01
RMM: 10 -0.163621094380E+04 0.62129E-03 -0.14624E-03 2475 0.237E-02 0.152E-01
RMM: 11 -0.163621057628E+04 0.36752E-03 -0.58580E-04 2445 0.159E-02 0.103E-01
RMM: 12 -0.163621032692E+04 0.24936E-03 -0.22717E-04 2370 0.937E-03 0.544E-02
RMM: 13 -0.163621020950E+04 0.11742E-03 -0.68104E-05 2123 0.526E-03 0.234E-02
RMM: 14 -0.163621020180E+04 0.76913E-05 -0.24694E-05 1579 0.285E-03
4143 T= 1494. E= -.14735758E+04 F= -.16362102E+04 E0= -.16362088E+04 EK= 0.55421E+02 SP= 0.11E+03 SK= 0.17E+00
Information: wavefunction orthogonal band 1206 0.8922
Information: wavefunction orthogonal band 1209 0.8899
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163596957601E+04 0.24063E+00 -0.15855E+00 2420 0.930E-01 0.663E-01
RMM: 2 -0.163600572042E+04 -0.36144E-01 -0.35742E-01 2865 0.330E-01 0.462E-01
RMM: 3 -0.163671642041E+04 -0.71070E+00 -0.93397E-02 2542 0.166E-01 0.425E+00
RMM: 4 -0.163612995726E+04 0.58646E+00 -0.41953E-02 2460 0.121E-01 0.236E+00
RMM: 5 -0.163614716657E+04 -0.17209E-01 -0.24859E-02 2508 0.896E-02 0.163E+00
RMM: 6 -0.163601211566E+04 0.13505E+00 -0.11377E-02 2505 0.600E-02 0.411E-01
RMM: 7 -0.163601117568E+04 0.93998E-03 -0.47136E-03 2485 0.421E-02 0.380E-01
RMM: 8 -0.163601941071E+04 -0.82350E-02 -0.46930E-03 2589 0.344E-02 0.518E-01
RMM: 9 -0.163600904565E+04 0.10365E-01 -0.31818E-03 2578 0.298E-02 0.275E-01
RMM: 10 -0.163600788198E+04 0.11637E-02 -0.18493E-03 2536 0.252E-02 0.177E-01
RMM: 11 -0.163600739565E+04 0.48633E-03 -0.95900E-04 2490 0.188E-02 0.139E-01
RMM: 12 -0.163600673022E+04 0.66543E-03 -0.28045E-04 2399 0.111E-02 0.524E-02
RMM: 13 -0.163600666006E+04 0.70164E-04 -0.70171E-05 2177 0.552E-03 0.235E-02
RMM: 14 -0.163600665654E+04 0.35164E-05 -0.22530E-05 1530 0.279E-03
4144 T= 1471. E= -.14735594E+04 F= -.16360067E+04 E0= -.16360105E+04 EK= 0.54556E+02 SP= 0.11E+03 SK= 0.16E+00
Information: wavefunction orthogonal band 1210 0.8861
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163657190152E+04 -0.56524E+00 -0.14363E+00 2421 0.883E-01 0.618E-01
RMM: 2 -0.163664366205E+04 -0.71761E-01 -0.34176E-01 2871 0.316E-01 0.969E-01
RMM: 3 -0.163684954878E+04 -0.20589E+00 -0.59466E-02 2621 0.135E-01 0.288E+00
RMM: 4 -0.163674651997E+04 0.10303E+00 -0.45429E-02 2497 0.115E-01 0.175E+00
RMM: 5 -0.163677793553E+04 -0.31416E-01 -0.25641E-02 2500 0.895E-02 0.183E+00
RMM: 6 -0.163661723217E+04 0.16070E+00 -0.11340E-02 2487 0.600E-02 0.499E-01
RMM: 7 -0.163661096936E+04 0.62628E-02 -0.56808E-03 2533 0.422E-02 0.343E-01
RMM: 8 -0.163661859439E+04 -0.76250E-02 -0.45746E-03 2559 0.342E-02 0.552E-01
RMM: 9 -0.163660850849E+04 0.10086E-01 -0.27977E-03 2534 0.295E-02 0.251E-01
RMM: 10 -0.163660778725E+04 0.72123E-03 -0.16950E-03 2512 0.249E-02 0.187E-01
RMM: 11 -0.163660725190E+04 0.53535E-03 -0.70620E-04 2457 0.179E-02 0.986E-02
RMM: 12 -0.163660705167E+04 0.20023E-03 -0.24844E-04 2412 0.101E-02 0.536E-02
RMM: 13 -0.163660695752E+04 0.94147E-04 -0.73048E-05 2198 0.545E-03 0.291E-02
RMM: 14 -0.163660693689E+04 0.20634E-04 -0.27554E-05 1599 0.301E-03 0.200E-02
RMM: 15 -0.163660692975E+04 0.71449E-05 -0.10036E-05 1380 0.200E-03
4145 T= 1469. E= -.14735815E+04 F= -.16366069E+04 E0= -.16366175E+04 EK= 0.54489E+02 SP= 0.11E+03 SK= 0.15E+00
Information: wavefunction orthogonal band 1207 0.8790
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163766103619E+04 -0.10541E+01 -0.13354E+00 2420 0.850E-01 0.651E-01
RMM: 2 -0.163774886137E+04 -0.87825E-01 -0.32182E-01 2868 0.308E-01 0.126E+00
RMM: 3 -0.163789469303E+04 -0.14583E+00 -0.61131E-02 2568 0.138E-01 0.232E+00
RMM: 4 -0.163853660315E+04 -0.64191E+00 -0.67586E-02 2578 0.125E-01 0.442E+00
RMM: 5 -0.163775852219E+04 0.77808E+00 -0.40256E-02 2536 0.111E-01 0.119E+00
RMM: 6 -0.163769912456E+04 0.59398E-01 -0.14966E-02 2498 0.718E-02 0.392E-01
RMM: 7 -0.163770208701E+04 -0.29625E-02 -0.72724E-03 2568 0.446E-02 0.425E-01
RMM: 8 -0.163770114943E+04 0.93758E-03 -0.42207E-03 2514 0.336E-02 0.471E-01
RMM: 9 -0.163769515648E+04 0.59929E-02 -0.20281E-03 2482 0.268E-02 0.210E-01
RMM: 10 -0.163769467793E+04 0.47855E-03 -0.10861E-03 2469 0.208E-02 0.152E-01
RMM: 11 -0.163769426447E+04 0.41346E-03 -0.51149E-04 2426 0.154E-02 0.839E-02
RMM: 12 -0.163769419647E+04 0.67999E-04 -0.19173E-04 2342 0.952E-03 0.561E-02
RMM: 13 -0.163769413760E+04 0.58865E-04 -0.60677E-05 2053 0.518E-03 0.204E-02
RMM: 14 -0.163769414067E+04 -0.30617E-05 -0.23743E-05 1554 0.274E-03
4146 T= 1480. E= -.14736202E+04 F= -.16376941E+04 E0= -.16377110E+04 EK= 0.54917E+02 SP= 0.11E+03 SK= 0.14E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163868644983E+04 -0.99231E+00 -0.14975E+00 2420 0.904E-01 0.709E-01
RMM: 2 -0.163872136688E+04 -0.34917E-01 -0.34454E-01 2878 0.323E-01 0.406E-01
RMM: 3 -0.163899532246E+04 -0.27396E+00 -0.82427E-02 2608 0.152E-01 0.205E+00
RMM: 4 -0.163897970252E+04 0.15620E-01 -0.36243E-02 2504 0.104E-01 0.301E+00
RMM: 5 -0.163877733367E+04 0.20237E+00 -0.20631E-02 2505 0.821E-02 0.111E+00
RMM: 6 -0.163873600363E+04 0.41330E-01 -0.90790E-03 2518 0.543E-02 0.700E-01
RMM: 7 -0.163872510119E+04 0.10902E-01 -0.62653E-03 2551 0.426E-02 0.337E-01
RMM: 8 -0.163872264179E+04 0.24594E-02 -0.15787E-03 2420 0.261E-02 0.194E-01
RMM: 9 -0.163872296015E+04 -0.31836E-03 -0.12746E-03 2475 0.226E-02 0.184E-01
RMM: 10 -0.163872405896E+04 -0.10988E-02 -0.11462E-03 2572 0.188E-02 0.175E-01
RMM: 11 -0.163872349788E+04 0.56109E-03 -0.73433E-04 2543 0.134E-02 0.161E-01
RMM: 12 -0.163872220952E+04 0.12884E-02 -0.26168E-04 2355 0.100E-02 0.488E-02
RMM: 13 -0.163872216531E+04 0.44216E-04 -0.63880E-05 2047 0.512E-03 0.293E-02
RMM: 14 -0.163872215427E+04 0.11041E-04 -0.25039E-05 1576 0.279E-03 0.180E-02
RMM: 15 -0.163872215122E+04 0.30412E-05 -0.85000E-06 1380 0.183E-03
4147 T= 1491. E= -.14736407E+04 F= -.16387222E+04 E0= -.16387423E+04 EK= 0.55318E+02 SP= 0.11E+03 SK= 0.13E+00
Information: wavefunction orthogonal band 1209 0.8998
Information: wavefunction orthogonal band 1210 0.8901
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163937944971E+04 -0.65730E+00 -0.16671E+00 2420 0.948E-01 0.732E-01
RMM: 2 -0.163944851984E+04 -0.69070E-01 -0.38382E-01 2854 0.340E-01 0.104E+00
RMM: 3 -0.163989203055E+04 -0.44351E+00 -0.83009E-02 2555 0.160E-01 0.384E+00
RMM: 4 -0.164013114829E+04 -0.23912E+00 -0.67850E-02 2514 0.139E-01 0.393E+00
RMM: 5 -0.163943206987E+04 0.69908E+00 -0.28177E-02 2484 0.101E-01 0.579E-01
RMM: 6 -0.163943692857E+04 -0.48587E-02 -0.14379E-02 2529 0.658E-02 0.609E-01
RMM: 7 -0.163942453880E+04 0.12390E-01 -0.66077E-03 2491 0.445E-02 0.444E-01
RMM: 8 -0.163942241360E+04 0.21252E-02 -0.27963E-03 2482 0.316E-02 0.271E-01
RMM: 9 -0.163942958636E+04 -0.71728E-02 -0.34213E-03 2611 0.280E-02 0.431E-01
RMM: 10 -0.163942028177E+04 0.93046E-02 -0.22446E-03 2574 0.264E-02 0.212E-01
RMM: 11 -0.163941987957E+04 0.40220E-03 -0.96417E-04 2472 0.200E-02 0.105E-01
RMM: 12 -0.163941981969E+04 0.59882E-04 -0.31879E-04 2431 0.114E-02 0.770E-02
RMM: 13 -0.163941954380E+04 0.27589E-03 -0.10098E-04 2311 0.616E-03 0.283E-02
RMM: 14 -0.163941953788E+04 0.59168E-05 -0.35546E-05 1672 0.344E-03
4148 T= 1494. E= -.14736443E+04 F= -.16394195E+04 E0= -.16394375E+04 EK= 0.55411E+02 SP= 0.11E+03 SK= 0.13E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163978189931E+04 -0.36236E+00 -0.15996E+00 2421 0.914E-01 0.723E-01
RMM: 2 -0.163982100215E+04 -0.39103E-01 -0.40373E-01 2913 0.335E-01 0.377E-01
RMM: 3 -0.164068871932E+04 -0.86772E+00 -0.90865E-02 2545 0.163E-01 0.443E+00
RMM: 4 -0.163989414756E+04 0.79457E+00 -0.37544E-02 2453 0.116E-01 0.169E+00
RMM: 5 -0.163987889840E+04 0.15249E-01 -0.18744E-02 2549 0.772E-02 0.112E+00
RMM: 6 -0.163984200676E+04 0.36892E-01 -0.10998E-02 2538 0.548E-02 0.568E-01
RMM: 7 -0.163982651254E+04 0.15494E-01 -0.42120E-03 2463 0.392E-02 0.342E-01
RMM: 8 -0.163982656570E+04 -0.53153E-04 -0.18167E-03 2448 0.270E-02 0.260E-01
RMM: 9 -0.163983021371E+04 -0.36480E-02 -0.24562E-03 2630 0.238E-02 0.385E-01
RMM: 10 -0.163982501175E+04 0.52020E-02 -0.17207E-03 2583 0.240E-02 0.170E-01
RMM: 11 -0.163982488832E+04 0.12343E-03 -0.98513E-04 2554 0.176E-02 0.117E-01
RMM: 12 -0.163982431788E+04 0.57044E-03 -0.25126E-04 2379 0.104E-02 0.426E-02
RMM: 13 -0.163982429278E+04 0.25098E-04 -0.57193E-05 1939 0.484E-03 0.264E-02
RMM: 14 -0.163982428550E+04 0.72805E-05 -0.23684E-05 1563 0.271E-03
4149 T= 1489. E= -.14736417E+04 F= -.16398243E+04 E0= -.16398355E+04 EK= 0.55223E+02 SP= 0.11E+03 SK= 0.13E+00
Information: wavefunction orthogonal band 1204 0.8979
Information: wavefunction orthogonal band 1207 0.8913
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163995165020E+04 -0.12736E+00 -0.14382E+00 2422 0.866E-01 0.653E-01
RMM: 2 -0.163999144019E+04 -0.39790E-01 -0.38470E-01 2926 0.321E-01 0.386E-01
RMM: 3 -0.164086525429E+04 -0.87381E+00 -0.90894E-02 2563 0.157E-01 0.428E+00
RMM: 4 -0.164013056097E+04 0.73469E+00 -0.45105E-02 2452 0.124E-01 0.223E+00
RMM: 5 -0.164008044882E+04 0.50112E-01 -0.21738E-02 2527 0.850E-02 0.135E+00
RMM: 6 -0.164000196679E+04 0.78482E-01 -0.12063E-02 2522 0.581E-02 0.532E-01
RMM: 7 -0.163999435517E+04 0.76116E-02 -0.49366E-03 2488 0.423E-02 0.322E-01
RMM: 8 -0.163999297112E+04 0.13841E-02 -0.17846E-03 2431 0.269E-02 0.216E-01
RMM: 9 -0.163999599512E+04 -0.30240E-02 -0.17931E-03 2557 0.229E-02 0.291E-01
RMM: 10 -0.163999417077E+04 0.18243E-02 -0.16970E-03 2628 0.202E-02 0.254E-01
RMM: 11 -0.163999214921E+04 0.20216E-02 -0.82883E-04 2522 0.174E-02 0.936E-02
RMM: 12 -0.163999202773E+04 0.12148E-03 -0.25036E-04 2378 0.101E-02 0.519E-02
RMM: 13 -0.163999194907E+04 0.78659E-04 -0.69893E-05 2142 0.520E-03 0.312E-02
RMM: 14 -0.163999192124E+04 0.27835E-04 -0.25857E-05 1596 0.290E-03 0.177E-02
RMM: 15 -0.163999191776E+04 0.34754E-05 -0.84504E-06 1377 0.184E-03
4150 T= 1477. E= -.14736430E+04 F= -.16399919E+04 E0= -.16399956E+04 EK= 0.54808E+02 SP= 0.11E+03 SK= 0.12E+00
Information: wavefunction orthogonal band 1197 0.8961
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163985237945E+04 0.13954E+00 -0.14522E+00 2420 0.870E-01 0.629E-01
RMM: 2 -0.163992228077E+04 -0.69901E-01 -0.38350E-01 2916 0.322E-01 0.112E+00
RMM: 3 -0.164013287610E+04 -0.21060E+00 -0.58895E-02 2590 0.137E-01 0.279E+00
RMM: 4 -0.164006922142E+04 0.63655E-01 -0.35514E-02 2499 0.105E-01 0.214E+00
RMM: 5 -0.163993188111E+04 0.13734E+00 -0.14599E-02 2479 0.722E-02 0.771E-01
RMM: 6 -0.163990011674E+04 0.31764E-01 -0.74602E-03 2544 0.470E-02 0.441E-01
RMM: 7 -0.163989550599E+04 0.46108E-02 -0.47113E-03 2504 0.383E-02 0.341E-01
RMM: 8 -0.163989972608E+04 -0.42201E-02 -0.34536E-03 2551 0.314E-02 0.407E-01
RMM: 9 -0.163989523780E+04 0.44883E-02 -0.24676E-03 2563 0.255E-02 0.264E-01
RMM: 10 -0.163989241495E+04 0.28228E-02 -0.13432E-03 2508 0.225E-02 0.160E-01
RMM: 11 -0.163989200226E+04 0.41270E-03 -0.54181E-04 2436 0.158E-02 0.744E-02
RMM: 12 -0.163989194831E+04 0.53949E-04 -0.16467E-04 2327 0.853E-03 0.494E-02
RMM: 13 -0.163989188038E+04 0.67927E-04 -0.53122E-05 1943 0.434E-03 0.234E-02
RMM: 14 -0.163989187207E+04 0.83051E-05 -0.18529E-05 1473 0.253E-03
4151 T= 1460. E= -.14736335E+04 F= -.16398919E+04 E0= -.16398910E+04 EK= 0.54161E+02 SP= 0.11E+03 SK= 0.11E+00
Information: wavefunction orthogonal band 1210 0.8840
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163954853130E+04 0.34335E+00 -0.14437E+00 2420 0.867E-01 0.628E-01
RMM: 2 -0.163962349923E+04 -0.74968E-01 -0.37875E-01 2902 0.321E-01 0.119E+00
RMM: 3 -0.163979123470E+04 -0.16774E+00 -0.58345E-02 2600 0.136E-01 0.257E+00
RMM: 4 -0.163964233555E+04 0.14890E+00 -0.25004E-02 2531 0.917E-02 0.943E-01
RMM: 5 -0.163965294125E+04 -0.10606E-01 -0.11562E-02 2550 0.587E-02 0.123E+00
RMM: 6 -0.163959112572E+04 0.61816E-01 -0.60041E-03 2485 0.431E-02 0.403E-01
RMM: 7 -0.163958980945E+04 0.13163E-02 -0.29639E-03 2471 0.341E-02 0.306E-01
RMM: 8 -0.163959745197E+04 -0.76425E-02 -0.33435E-03 2623 0.283E-02 0.432E-01
RMM: 9 -0.163958904065E+04 0.84113E-02 -0.22149E-03 2590 0.246E-02 0.208E-01
RMM: 10 -0.163958846651E+04 0.57414E-03 -0.12507E-03 2524 0.207E-02 0.135E-01
RMM: 11 -0.163958794936E+04 0.51716E-03 -0.55215E-04 2481 0.142E-02 0.939E-02
RMM: 12 -0.163958764720E+04 0.30216E-03 -0.14608E-04 2302 0.805E-03 0.387E-02
RMM: 13 -0.163958762065E+04 0.26554E-04 -0.37907E-05 1717 0.398E-03 0.209E-02
RMM: 14 -0.163958762552E+04 -0.48763E-05 -0.16439E-05 1449 0.238E-03
4152 T= 1438. E= -.14736191E+04 F= -.16395876E+04 E0= -.16395864E+04 EK= 0.53359E+02 SP= 0.11E+03 SK= 0.92E-01
Information: wavefunction orthogonal band 1206 0.8887
Information: wavefunction orthogonal band 1209 0.8972
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163922484292E+04 0.36278E+00 -0.13588E+00 2420 0.839E-01 0.595E-01
RMM: 2 -0.163927408440E+04 -0.49241E-01 -0.35820E-01 2920 0.313E-01 0.771E-01
RMM: 3 -0.163964527031E+04 -0.37119E+00 -0.61215E-02 2571 0.138E-01 0.344E+00
RMM: 4 -0.163956915038E+04 0.76120E-01 -0.37457E-02 2518 0.106E-01 0.236E+00
RMM: 5 -0.163927126132E+04 0.29789E+00 -0.15629E-02 2475 0.756E-02 0.626E-01
RMM: 6 -0.163927352909E+04 -0.22678E-02 -0.89340E-03 2549 0.499E-02 0.511E-01
RMM: 7 -0.163926288219E+04 0.10647E-01 -0.35896E-03 2459 0.355E-02 0.287E-01
RMM: 8 -0.163926499447E+04 -0.21123E-02 -0.20131E-03 2493 0.263E-02 0.308E-01
RMM: 9 -0.163926503764E+04 -0.43164E-04 -0.18446E-03 2574 0.218E-02 0.257E-01
RMM: 10 -0.163926318605E+04 0.18516E-02 -0.14797E-03 2593 0.203E-02 0.186E-01
RMM: 11 -0.163926187557E+04 0.13105E-02 -0.65745E-04 2507 0.150E-02 0.815E-02
RMM: 12 -0.163926169629E+04 0.17928E-03 -0.16972E-04 2319 0.867E-03 0.482E-02
RMM: 13 -0.163926166131E+04 0.34983E-04 -0.49851E-05 1867 0.445E-03 0.246E-02
RMM: 14 -0.163926165088E+04 0.10427E-04 -0.19790E-05 1505 0.258E-03 0.151E-02
RMM: 15 -0.163926164832E+04 0.25675E-05 -0.76263E-06 1373 0.161E-03
4153 T= 1418. E= -.14736014E+04 F= -.16392616E+04 E0= -.16392624E+04 EK= 0.52599E+02 SP= 0.11E+03 SK= 0.69E-01
Information: wavefunction orthogonal band 1207 0.8985
Information: wavefunction orthogonal band 1208 0.8830
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163906429189E+04 0.19736E+00 -0.12255E+00 2420 0.799E-01 0.591E-01
RMM: 2 -0.163915045195E+04 -0.86160E-01 -0.32274E-01 2897 0.299E-01 0.139E+00
RMM: 3 -0.163921165422E+04 -0.61202E-01 -0.49727E-02 2625 0.126E-01 0.198E+00
RMM: 4 -0.163912181381E+04 0.89840E-01 -0.19290E-02 2539 0.818E-02 0.844E-01
RMM: 5 -0.163910610836E+04 0.15705E-01 -0.81155E-03 2461 0.544E-02 0.569E-01
RMM: 6 -0.163913946360E+04 -0.33355E-01 -0.60335E-03 2575 0.370E-02 0.831E-01
RMM: 7 -0.163910002982E+04 0.39434E-01 -0.39765E-03 2551 0.334E-02 0.323E-01
RMM: 8 -0.163910011300E+04 -0.83178E-04 -0.22214E-03 2519 0.279E-02 0.276E-01
RMM: 9 -0.163910225244E+04 -0.21394E-02 -0.22033E-03 2627 0.227E-02 0.293E-01
RMM: 10 -0.163909754188E+04 0.47106E-02 -0.13825E-03 2580 0.202E-02 0.134E-01
RMM: 11 -0.163909718911E+04 0.35276E-03 -0.42049E-04 2440 0.132E-02 0.767E-02
RMM: 12 -0.163909706130E+04 0.12781E-03 -0.13830E-04 2302 0.743E-03 0.458E-02
RMM: 13 -0.163909698993E+04 0.71378E-04 -0.40797E-05 1783 0.414E-03 0.229E-02
RMM: 14 -0.163909698063E+04 0.92920E-05 -0.13503E-05 1395 0.230E-03
4154 T= 1404. E= -.14735908E+04 F= -.16390970E+04 E0= -.16390995E+04 EK= 0.52069E+02 SP= 0.11E+03 SK= 0.46E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163916742685E+04 -0.70437E-01 -0.11695E+00 2421 0.782E-01 0.569E-01
RMM: 2 -0.163926491560E+04 -0.97489E-01 -0.30854E-01 2909 0.292E-01 0.145E+00
RMM: 3 -0.163929181854E+04 -0.26903E-01 -0.45944E-02 2603 0.122E-01 0.182E+00
RMM: 4 -0.163933415985E+04 -0.42341E-01 -0.31010E-02 2494 0.968E-02 0.175E+00
RMM: 5 -0.163926187966E+04 0.72280E-01 -0.13781E-02 2480 0.679E-02 0.102E+00
RMM: 6 -0.163920276290E+04 0.59117E-01 -0.65085E-03 2517 0.448E-02 0.356E-01
RMM: 7 -0.163920088064E+04 0.18823E-02 -0.39535E-03 2513 0.352E-02 0.275E-01
RMM: 8 -0.163920423844E+04 -0.33578E-02 -0.24929E-03 2531 0.264E-02 0.367E-01
RMM: 9 -0.163920007007E+04 0.41684E-02 -0.17588E-03 2555 0.219E-02 0.234E-01
RMM: 10 -0.163919855444E+04 0.15156E-02 -0.93644E-04 2498 0.190E-02 0.110E-01
RMM: 11 -0.163919858149E+04 -0.27051E-04 -0.45172E-04 2473 0.128E-02 0.932E-02
RMM: 12 -0.163919829078E+04 0.29071E-03 -0.16327E-04 2342 0.810E-03 0.474E-02
RMM: 13 -0.163919822558E+04 0.65204E-04 -0.48671E-05 1842 0.443E-03 0.253E-02
RMM: 14 -0.163919821637E+04 0.92104E-05 -0.15988E-05 1431 0.253E-03
4155 T= 1399. E= -.14735866E+04 F= -.16391982E+04 E0= -.16392017E+04 EK= 0.51884E+02 SP= 0.11E+03 SK= 0.25E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163956750092E+04 -0.36928E+00 -0.12152E+00 2420 0.788E-01 0.577E-01
RMM: 2 -0.163961215701E+04 -0.44656E-01 -0.33427E-01 2923 0.298E-01 0.658E-01
RMM: 3 -0.163998859230E+04 -0.37644E+00 -0.56418E-02 2567 0.132E-01 0.348E+00
RMM: 4 -0.163981415313E+04 0.17444E+00 -0.37398E-02 2474 0.110E-01 0.241E+00
RMM: 5 -0.163966172969E+04 0.15242E+00 -0.17198E-02 2486 0.790E-02 0.954E-01
RMM: 6 -0.163960553403E+04 0.56196E-01 -0.82696E-03 2531 0.508E-02 0.348E-01
RMM: 7 -0.163960374951E+04 0.17845E-02 -0.39001E-03 2483 0.368E-02 0.277E-01
RMM: 8 -0.163960465336E+04 -0.90385E-03 -0.20386E-03 2486 0.257E-02 0.304E-01
RMM: 9 -0.163960480648E+04 -0.15312E-03 -0.15817E-03 2534 0.209E-02 0.296E-01
RMM: 10 -0.163960170136E+04 0.31051E-02 -0.11723E-03 2541 0.195E-02 0.123E-01
RMM: 11 -0.163960143068E+04 0.27067E-03 -0.43936E-04 2431 0.139E-02 0.808E-02
RMM: 12 -0.163960132217E+04 0.10852E-03 -0.14077E-04 2292 0.808E-03 0.395E-02
RMM: 13 -0.163960129720E+04 0.24965E-04 -0.41415E-05 1726 0.402E-03 0.171E-02
RMM: 14 -0.163960130395E+04 -0.67541E-05 -0.16392E-05 1463 0.223E-03
4156 T= 1404. E= -.14735937E+04 F= -.16396013E+04 E0= -.16396041E+04 EK= 0.52076E+02 SP= 0.11E+03 SK= 0.11E-01
Information: wavefunction orthogonal band 1210 0.8909
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164024174530E+04 -0.64045E+00 -0.12290E+00 2421 0.786E-01 0.585E-01
RMM: 2 -0.164030404276E+04 -0.62297E-01 -0.34402E-01 2917 0.298E-01 0.106E+00
RMM: 3 -0.164047756769E+04 -0.17352E+00 -0.52471E-02 2589 0.128E-01 0.262E+00
RMM: 4 -0.164029931082E+04 0.17826E+00 -0.18564E-02 2507 0.824E-02 0.732E-01
RMM: 5 -0.164032291149E+04 -0.23601E-01 -0.90367E-03 2552 0.529E-02 0.987E-01
RMM: 6 -0.164028665078E+04 0.36261E-01 -0.62240E-03 2530 0.408E-02 0.428E-01
RMM: 7 -0.164028220900E+04 0.44418E-02 -0.36586E-03 2509 0.329E-02 0.389E-01
RMM: 8 -0.164027844339E+04 0.37656E-02 -0.16975E-03 2469 0.254E-02 0.241E-01
RMM: 9 -0.164027911520E+04 -0.67181E-03 -0.13288E-03 2528 0.213E-02 0.256E-01
RMM: 10 -0.164027903740E+04 0.77795E-04 -0.11672E-03 2591 0.177E-02 0.212E-01
RMM: 11 -0.164027765742E+04 0.13800E-02 -0.80026E-04 2575 0.148E-02 0.119E-01
RMM: 12 -0.164027699600E+04 0.66142E-03 -0.24514E-04 2373 0.953E-03 0.444E-02
RMM: 13 -0.164027693120E+04 0.64798E-04 -0.52848E-05 1881 0.478E-03 0.224E-02
RMM: 14 -0.164027692217E+04 0.90314E-05 -0.17999E-05 1505 0.247E-03
4157 T= 1418. E= -.14736010E+04 F= -.16402769E+04 E0= -.16402777E+04 EK= 0.52623E+02 SP= 0.11E+03 SK= 0.31E-02
Information: wavefunction orthogonal band 1207 0.8927
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164112987426E+04 -0.85294E+00 -0.12790E+00 2421 0.791E-01 0.588E-01
RMM: 2 -0.164120939016E+04 -0.79516E-01 -0.37600E-01 2932 0.304E-01 0.112E+00
RMM: 3 -0.164132301631E+04 -0.11363E+00 -0.51903E-02 2595 0.128E-01 0.233E+00
RMM: 4 -0.164128494525E+04 0.38071E-01 -0.37138E-02 2511 0.105E-01 0.148E+00
RMM: 5 -0.164126879834E+04 0.16147E-01 -0.16492E-02 2482 0.742E-02 0.148E+00
RMM: 6 -0.164117249465E+04 0.96304E-01 -0.65421E-03 2484 0.460E-02 0.380E-01
RMM: 7 -0.164117087398E+04 0.16207E-02 -0.39061E-03 2525 0.363E-02 0.270E-01
RMM: 8 -0.164117414744E+04 -0.32735E-02 -0.25808E-03 2534 0.264E-02 0.371E-01
RMM: 9 -0.164117089037E+04 0.32571E-02 -0.17465E-03 2548 0.221E-02 0.261E-01
RMM: 10 -0.164116898390E+04 0.19065E-02 -0.10526E-03 2530 0.190E-02 0.127E-01
RMM: 11 -0.164116865859E+04 0.32531E-03 -0.36935E-04 2418 0.130E-02 0.590E-02
RMM: 12 -0.164116860692E+04 0.51672E-04 -0.10250E-04 2278 0.702E-03 0.328E-02
RMM: 13 -0.164116859208E+04 0.14837E-04 -0.33503E-05 1661 0.339E-03 0.177E-02
RMM: 14 -0.164116858810E+04 0.39793E-05 -0.11090E-05 1380 0.207E-03
4158 T= 1441. E= -.14736067E+04 F= -.16411686E+04 E0= -.16411700E+04 EK= 0.53456E+02 SP= 0.11E+03 SK= 0.29E-03
Information: wavefunction orthogonal band 1204 0.8898
Information: wavefunction orthogonal band 1208 0.8535
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164211148707E+04 -0.94289E+00 -0.12856E+00 2420 0.789E-01 0.585E-01
RMM: 2 -0.164221223069E+04 -0.10074E+00 -0.38584E-01 2931 0.304E-01 0.144E+00
RMM: 3 -0.164224470042E+04 -0.32470E-01 -0.51672E-02 2593 0.129E-01 0.182E+00
RMM: 4 -0.164219556603E+04 0.49134E-01 -0.24075E-02 2525 0.897E-02 0.107E+00
RMM: 5 -0.164215362951E+04 0.41937E-01 -0.83467E-03 2465 0.568E-02 0.301E-01
RMM: 6 -0.164219767113E+04 -0.44042E-01 -0.63402E-03 2533 0.395E-02 0.101E+00
RMM: 7 -0.164215388950E+04 0.43782E-01 -0.30722E-03 2505 0.294E-02 0.303E-01
RMM: 8 -0.164215518485E+04 -0.12954E-02 -0.22632E-03 2558 0.251E-02 0.287E-01
RMM: 9 -0.164215395071E+04 0.12341E-02 -0.15271E-03 2567 0.198E-02 0.238E-01
RMM: 10 -0.164215146806E+04 0.24827E-02 -0.80313E-04 2495 0.179E-02 0.874E-02
RMM: 11 -0.164215136946E+04 0.98599E-04 -0.25960E-04 2391 0.111E-02 0.594E-02
RMM: 12 -0.164215131602E+04 0.53438E-04 -0.78505E-05 2181 0.598E-03 0.262E-02
RMM: 13 -0.164215131290E+04 0.31264E-05 -0.25600E-05 1611 0.293E-03
4159 T= 1467. E= -.14736291E+04 F= -.16421513E+04 E0= -.16421596E+04 EK= 0.54416E+02 SP= 0.11E+03 SK= 0.72E-04
Information: wavefunction orthogonal band 1197 0.8797
Information: wavefunction orthogonal band 1201 0.8879
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164293479529E+04 -0.78348E+00 -0.12646E+00 2421 0.789E-01 0.583E-01
RMM: 2 -0.164301813862E+04 -0.83343E-01 -0.37092E-01 2927 0.303E-01 0.111E+00
RMM: 3 -0.164310860758E+04 -0.90469E-01 -0.56436E-02 2552 0.135E-01 0.185E+00
RMM: 4 -0.164330134047E+04 -0.19273E+00 -0.36833E-02 2562 0.102E-01 0.303E+00
RMM: 5 -0.164299086315E+04 0.31048E+00 -0.15291E-02 2477 0.733E-02 0.718E-01
RMM: 6 -0.164298113529E+04 0.97279E-02 -0.86301E-03 2537 0.519E-02 0.463E-01
RMM: 7 -0.164297486909E+04 0.62662E-02 -0.34143E-03 2484 0.332E-02 0.323E-01
RMM: 8 -0.164297411395E+04 0.75513E-03 -0.13835E-03 2450 0.233E-02 0.195E-01
RMM: 9 -0.164297810086E+04 -0.39869E-02 -0.17759E-03 2625 0.203E-02 0.325E-01
RMM: 10 -0.164297353618E+04 0.45647E-02 -0.12170E-03 2580 0.190E-02 0.177E-01
RMM: 11 -0.164297294942E+04 0.58676E-03 -0.64556E-04 2514 0.152E-02 0.902E-02
RMM: 12 -0.164297272639E+04 0.22302E-03 -0.19398E-04 2320 0.928E-03 0.411E-02
RMM: 13 -0.164297268728E+04 0.39115E-04 -0.52572E-05 1892 0.458E-03 0.232E-02
RMM: 14 -0.164297267868E+04 0.85963E-05 -0.17371E-05 1451 0.261E-03
4160 T= 1489. E= -.14736560E+04 F= -.16429727E+04 E0= -.16429912E+04 EK= 0.55239E+02 SP= 0.11E+03 SK= 0.43E-03
Information: wavefunction orthogonal band 1210 0.8786
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164331632440E+04 -0.34364E+00 -0.13034E+00 2420 0.803E-01 0.600E-01
RMM: 2 -0.164343563069E+04 -0.11931E+00 -0.37373E-01 2915 0.307E-01 0.157E+00
RMM: 3 -0.164344796449E+04 -0.12334E-01 -0.54866E-02 2558 0.134E-01 0.183E+00
RMM: 4 -0.164362567520E+04 -0.17771E+00 -0.34407E-02 2570 0.979E-02 0.217E+00
RMM: 5 -0.164339378226E+04 0.23189E+00 -0.16654E-02 2479 0.719E-02 0.959E-01
RMM: 6 -0.164335750336E+04 0.36279E-01 -0.84841E-03 2512 0.524E-02 0.362E-01
RMM: 7 -0.164335624567E+04 0.12577E-02 -0.32237E-03 2506 0.329E-02 0.306E-01
RMM: 8 -0.164335523260E+04 0.10131E-02 -0.14572E-03 2450 0.233E-02 0.180E-01
RMM: 9 -0.164336039684E+04 -0.51642E-02 -0.20445E-03 2654 0.214E-02 0.348E-01
RMM: 10 -0.164335514185E+04 0.52550E-02 -0.14889E-03 2618 0.200E-02 0.166E-01
RMM: 11 -0.164335455232E+04 0.58953E-03 -0.56864E-04 2491 0.147E-02 0.743E-02
RMM: 12 -0.164335442552E+04 0.12680E-03 -0.15035E-04 2315 0.815E-03 0.361E-02
RMM: 13 -0.164335439625E+04 0.29273E-04 -0.50645E-05 1888 0.420E-03 0.246E-02
RMM: 14 -0.164335438313E+04 0.13117E-04 -0.18402E-05 1465 0.258E-03 0.160E-02
RMM: 15 -0.164335437999E+04 0.31349E-05 -0.85812E-06 1378 0.181E-03
4161 T= 1500. E= -.14736677E+04 F= -.16433544E+04 E0= -.16433808E+04 EK= 0.55648E+02 SP= 0.11E+03 SK= 0.56E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164315201047E+04 0.20237E+00 -0.14129E+00 2420 0.835E-01 0.624E-01
RMM: 2 -0.164327342151E+04 -0.12141E+00 -0.39583E-01 2905 0.321E-01 0.144E+00
RMM: 3 -0.164331539321E+04 -0.41972E-01 -0.60657E-02 2579 0.140E-01 0.208E+00
RMM: 4 -0.164330090874E+04 0.14484E-01 -0.38737E-02 2532 0.106E-01 0.131E+00
RMM: 5 -0.164323494569E+04 0.65963E-01 -0.15405E-02 2466 0.730E-02 0.982E-01
RMM: 6 -0.164320126193E+04 0.33684E-01 -0.60296E-03 2554 0.415E-02 0.494E-01
RMM: 7 -0.164319595146E+04 0.53105E-02 -0.44524E-03 2537 0.364E-02 0.342E-01
RMM: 8 -0.164319345366E+04 0.24978E-02 -0.16942E-03 2452 0.258E-02 0.201E-01
RMM: 9 -0.164319648387E+04 -0.30302E-02 -0.19331E-03 2580 0.240E-02 0.310E-01
RMM: 10 -0.164319451685E+04 0.19670E-02 -0.15568E-03 2610 0.202E-02 0.201E-01
RMM: 11 -0.164319281362E+04 0.17032E-02 -0.57749E-04 2481 0.147E-02 0.782E-02
RMM: 12 -0.164319268910E+04 0.12452E-03 -0.17060E-04 2314 0.840E-03 0.508E-02
RMM: 13 -0.164319262266E+04 0.66438E-04 -0.52777E-05 1938 0.464E-03 0.225E-02
RMM: 14 -0.164319261613E+04 0.65365E-05 -0.22944E-05 1548 0.268E-03
4162 T= 1497. E= -.14736649E+04 F= -.16431926E+04 E0= -.16432210E+04 EK= 0.55528E+02 SP= 0.11E+03 SK= 0.60E-03
Information: wavefunction orthogonal band 1209 0.8860
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164257995094E+04 0.61267E+00 -0.14571E+00 2421 0.858E-01 0.625E-01
RMM: 2 -0.164265722437E+04 -0.77273E-01 -0.39704E-01 2926 0.325E-01 0.876E-01
RMM: 3 -0.164286624336E+04 -0.20902E+00 -0.65733E-02 2558 0.143E-01 0.224E+00
RMM: 4 -0.164276078806E+04 0.10546E+00 -0.42170E-02 2484 0.115E-01 0.231E+00
RMM: 5 -0.164280636323E+04 -0.45575E-01 -0.23420E-02 2501 0.861E-02 0.209E+00
RMM: 6 -0.164262483952E+04 0.18152E+00 -0.10834E-02 2484 0.610E-02 0.395E-01
RMM: 7 -0.164262328360E+04 0.15559E-02 -0.48704E-03 2517 0.415E-02 0.304E-01
RMM: 8 -0.164262284252E+04 0.44108E-03 -0.21387E-03 2467 0.276E-02 0.272E-01
RMM: 9 -0.164262547516E+04 -0.26326E-02 -0.20387E-03 2560 0.242E-02 0.301E-01
RMM: 10 -0.164262309436E+04 0.23808E-02 -0.16734E-03 2592 0.213E-02 0.233E-01
RMM: 11 -0.164262117302E+04 0.19213E-02 -0.77226E-04 2489 0.171E-02 0.835E-02
RMM: 12 -0.164262102683E+04 0.14619E-03 -0.21217E-04 2368 0.991E-03 0.433E-02
RMM: 13 -0.164262099267E+04 0.34155E-04 -0.60639E-05 2033 0.497E-03 0.244E-02
RMM: 14 -0.164262098264E+04 0.10030E-04 -0.22006E-05 1539 0.271E-03 0.143E-02
RMM: 15 -0.164262097921E+04 0.34304E-05 -0.89749E-06 1378 0.176E-03
4163 T= 1483. E= -.14736450E+04 F= -.16426210E+04 E0= -.16426454E+04 EK= 0.55019E+02 SP= 0.11E+03 SK= 0.91E-03
Information: wavefunction orthogonal band 1208 0.8751
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164192028084E+04 0.70070E+00 -0.14689E+00 2421 0.859E-01 0.609E-01
RMM: 2 -0.164200281832E+04 -0.82537E-01 -0.41095E-01 2937 0.326E-01 0.107E+00
RMM: 3 -0.164212376231E+04 -0.12094E+00 -0.61473E-02 2562 0.141E-01 0.202E+00
RMM: 4 -0.164215691149E+04 -0.33149E-01 -0.31478E-02 2527 0.989E-02 0.193E+00
RMM: 5 -0.164200259516E+04 0.15432E+00 -0.12848E-02 2530 0.650E-02 0.127E+00
RMM: 6 -0.164196552663E+04 0.37069E-01 -0.91325E-03 2510 0.536E-02 0.351E-01
RMM: 7 -0.164196443587E+04 0.10908E-02 -0.29964E-03 2450 0.350E-02 0.267E-01
RMM: 8 -0.164196727754E+04 -0.28417E-02 -0.26673E-03 2550 0.281E-02 0.317E-01
RMM: 9 -0.164196752459E+04 -0.24705E-03 -0.23987E-03 2612 0.245E-02 0.289E-01
RMM: 10 -0.164196340891E+04 0.41157E-02 -0.12750E-03 2528 0.207E-02 0.130E-01
RMM: 11 -0.164196300082E+04 0.40810E-03 -0.44385E-04 2450 0.133E-02 0.693E-02
RMM: 12 -0.164196286968E+04 0.13114E-03 -0.12447E-04 2296 0.723E-03 0.438E-02
RMM: 13 -0.164196282052E+04 0.49161E-04 -0.36160E-05 1673 0.377E-03 0.170E-02
RMM: 14 -0.164196282127E+04 -0.75300E-06 -0.13064E-05 1403 0.217E-03
4164 T= 1468. E= -.14736204E+04 F= -.16419628E+04 E0= -.16419800E+04 EK= 0.54442E+02 SP= 0.11E+03 SK= 0.19E-02
Information: wavefunction orthogonal band 1202 0.8961
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164145732011E+04 0.50550E+00 -0.14822E+00 2420 0.857E-01 0.593E-01
RMM: 2 -0.164154728294E+04 -0.89963E-01 -0.43142E-01 2931 0.330E-01 0.126E+00
RMM: 3 -0.164161830862E+04 -0.71026E-01 -0.58748E-02 2600 0.138E-01 0.197E+00
RMM: 4 -0.164152282546E+04 0.95483E-01 -0.18753E-02 2501 0.850E-02 0.891E-01
RMM: 5 -0.164155041311E+04 -0.27588E-01 -0.94877E-03 2548 0.539E-02 0.985E-01
RMM: 6 -0.164150979755E+04 0.40616E-01 -0.51871E-03 2510 0.396E-02 0.415E-01
RMM: 7 -0.164150603831E+04 0.37592E-02 -0.34292E-03 2517 0.323E-02 0.354E-01
RMM: 8 -0.164150287229E+04 0.31660E-02 -0.18378E-03 2499 0.252E-02 0.187E-01
RMM: 9 -0.164150306782E+04 -0.19553E-03 -0.11883E-03 2508 0.204E-02 0.163E-01
RMM: 10 -0.164150514865E+04 -0.20808E-02 -0.11759E-03 2609 0.171E-02 0.218E-01
RMM: 11 -0.164150215809E+04 0.29906E-02 -0.64838E-04 2530 0.136E-02 0.829E-02
RMM: 12 -0.164150191083E+04 0.24726E-03 -0.15498E-04 2316 0.807E-03 0.295E-02
RMM: 13 -0.164150189300E+04 0.17835E-04 -0.46722E-05 1798 0.380E-03 0.196E-02
RMM: 14 -0.164150188497E+04 0.80252E-05 -0.14382E-05 1409 0.225E-03
4165 T= 1458. E= -.14736156E+04 F= -.16415019E+04 E0= -.16415120E+04 EK= 0.54071E+02 SP= 0.11E+03 SK= 0.42E-02
Information: wavefunction orthogonal band 1200 0.8644
Information: wavefunction orthogonal band 1207 0.8959
Information: wavefunction orthogonal band 1210 0.8969
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164127576424E+04 0.22613E+00 -0.14812E+00 2420 0.866E-01 0.599E-01
RMM: 2 -0.164137718898E+04 -0.10142E+00 -0.41674E-01 2923 0.326E-01 0.145E+00
RMM: 3 -0.164141917716E+04 -0.41988E-01 -0.58630E-02 2584 0.138E-01 0.183E+00
RMM: 4 -0.164143595509E+04 -0.16778E-01 -0.36028E-02 2593 0.980E-02 0.132E+00
RMM: 5 -0.164143404928E+04 0.19058E-02 -0.15636E-02 2507 0.670E-02 0.165E+00
RMM: 6 -0.164132040799E+04 0.11364E+00 -0.96273E-03 2514 0.538E-02 0.387E-01
RMM: 7 -0.164132117984E+04 -0.77185E-03 -0.56136E-03 2535 0.416E-02 0.311E-01
RMM: 8 -0.164131905197E+04 0.21279E-02 -0.18732E-03 2431 0.278E-02 0.178E-01
RMM: 9 -0.164132309082E+04 -0.40389E-02 -0.20149E-03 2569 0.244E-02 0.287E-01
RMM: 10 -0.164132017465E+04 0.29162E-02 -0.13824E-03 2552 0.196E-02 0.167E-01
RMM: 11 -0.164131890843E+04 0.12662E-02 -0.60005E-04 2498 0.134E-02 0.879E-02
RMM: 12 -0.164131846410E+04 0.44433E-03 -0.16249E-04 2328 0.791E-03 0.421E-02
RMM: 13 -0.164131842839E+04 0.35710E-04 -0.45945E-05 1772 0.432E-03 0.214E-02
RMM: 14 -0.164131842293E+04 0.54591E-05 -0.17723E-05 1472 0.251E-03
4166 T= 1456. E= -.14736189E+04 F= -.16413184E+04 E0= -.16413224E+04 EK= 0.54007E+02 SP= 0.11E+03 SK= 0.78E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164130317316E+04 0.15255E-01 -0.14592E+00 2421 0.867E-01 0.603E-01
RMM: 2 -0.164138716790E+04 -0.83995E-01 -0.39588E-01 2916 0.322E-01 0.125E+00
RMM: 3 -0.164150236275E+04 -0.11519E+00 -0.60656E-02 2558 0.140E-01 0.219E+00
RMM: 4 -0.164163788317E+04 -0.13552E+00 -0.47772E-02 2616 0.105E-01 0.211E+00
RMM: 5 -0.164143461646E+04 0.20327E+00 -0.20856E-02 2497 0.793E-02 0.143E+00
RMM: 6 -0.164134895420E+04 0.85662E-01 -0.13739E-02 2523 0.632E-02 0.450E-01
RMM: 7 -0.164134601542E+04 0.29388E-02 -0.58893E-03 2524 0.425E-02 0.326E-01
RMM: 8 -0.164134535460E+04 0.66082E-03 -0.20722E-03 2455 0.280E-02 0.232E-01
RMM: 9 -0.164135151044E+04 -0.61558E-02 -0.29381E-03 2650 0.263E-02 0.425E-01
RMM: 10 -0.164134445453E+04 0.70559E-02 -0.20855E-03 2611 0.242E-02 0.194E-01
RMM: 11 -0.164134412134E+04 0.33318E-03 -0.92973E-04 2505 0.179E-02 0.115E-01
RMM: 12 -0.164134354530E+04 0.57604E-03 -0.26411E-04 2392 0.105E-02 0.454E-02
RMM: 13 -0.164134349000E+04 0.55305E-04 -0.62362E-05 2033 0.522E-03 0.204E-02
RMM: 14 -0.164134348678E+04 0.32173E-05 -0.22271E-05 1538 0.276E-03
4167 T= 1460. E= -.14736377E+04 F= -.16413435E+04 E0= -.16413398E+04 EK= 0.54175E+02 SP= 0.11E+03 SK= 0.12E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164128915872E+04 0.54331E-01 -0.14476E+00 2421 0.856E-01 0.625E-01
RMM: 2 -0.164136390728E+04 -0.74749E-01 -0.39474E-01 2916 0.321E-01 0.841E-01
RMM: 3 -0.164160161291E+04 -0.23771E+00 -0.66037E-02 2574 0.141E-01 0.242E+00
RMM: 4 -0.164154817636E+04 0.53437E-01 -0.43512E-02 2486 0.116E-01 0.270E+00
RMM: 5 -0.164147760149E+04 0.70575E-01 -0.23439E-02 2498 0.857E-02 0.183E+00
RMM: 6 -0.164133198453E+04 0.14562E+00 -0.11489E-02 2485 0.640E-02 0.363E-01
RMM: 7 -0.164133504771E+04 -0.30632E-02 -0.49104E-03 2530 0.406E-02 0.363E-01
RMM: 8 -0.164133770136E+04 -0.26537E-02 -0.36532E-03 2530 0.309E-02 0.436E-01
RMM: 9 -0.164133135831E+04 0.63430E-02 -0.20557E-03 2505 0.259E-02 0.206E-01
RMM: 10 -0.164133138610E+04 -0.27785E-04 -0.13657E-03 2522 0.213E-02 0.180E-01
RMM: 11 -0.164133045955E+04 0.92655E-03 -0.62793E-04 2475 0.155E-02 0.883E-02
RMM: 12 -0.164133022401E+04 0.23554E-03 -0.17639E-04 2344 0.881E-03 0.433E-02
RMM: 13 -0.164133018623E+04 0.37785E-04 -0.58562E-05 1975 0.468E-03 0.220E-02
RMM: 14 -0.164133017970E+04 0.65290E-05 -0.22015E-05 1544 0.269E-03
4168 T= 1465. E= -.14736481E+04 F= -.16413302E+04 E0= -.16413178E+04 EK= 0.54349E+02 SP= 0.11E+03 SK= 0.17E-01
Information: wavefunction orthogonal band 1203 0.8992
Information: wavefunction orthogonal band 1205 0.8955
Information: wavefunction orthogonal band 1208 0.8953
Information: wavefunction orthogonal band 1209 0.8932
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164108564553E+04 0.24454E+00 -0.14588E+00 2422 0.873E-01 0.665E-01
RMM: 2 -0.164115442322E+04 -0.68778E-01 -0.36805E-01 2886 0.323E-01 0.981E-01
RMM: 3 -0.164143437222E+04 -0.27995E+00 -0.68757E-02 2587 0.143E-01 0.304E+00
RMM: 4 -0.164131669084E+04 0.11768E+00 -0.40966E-02 2494 0.112E-01 0.183E+00
RMM: 5 -0.164123606257E+04 0.80628E-01 -0.18758E-02 2494 0.777E-02 0.164E+00
RMM: 6 -0.164112643730E+04 0.10963E+00 -0.11626E-02 2493 0.604E-02 0.408E-01
RMM: 7 -0.164112700770E+04 -0.57039E-03 -0.58548E-03 2546 0.419E-02 0.338E-01
RMM: 8 -0.164112402060E+04 0.29871E-02 -0.19188E-03 2426 0.278E-02 0.183E-01
RMM: 9 -0.164112678728E+04 -0.27667E-02 -0.17230E-03 2525 0.233E-02 0.252E-01
RMM: 10 -0.164112645652E+04 0.33077E-03 -0.14589E-03 2582 0.191E-02 0.244E-01
RMM: 11 -0.164112374462E+04 0.27119E-02 -0.70770E-04 2488 0.161E-02 0.815E-02
RMM: 12 -0.164112370095E+04 0.43669E-04 -0.23036E-04 2395 0.941E-03 0.516E-02
RMM: 13 -0.164112359146E+04 0.10950E-03 -0.66532E-05 2076 0.494E-03 0.235E-02
RMM: 14 -0.164112358017E+04 0.11286E-04 -0.21824E-05 1539 0.283E-03 0.129E-02
RMM: 15 -0.164112357952E+04 0.64683E-06 -0.82209E-06 1379 0.177E-03
4169 T= 1466. E= -.14736374E+04 F= -.16411236E+04 E0= -.16411047E+04 EK= 0.54383E+02 SP= 0.11E+03 SK= 0.23E-01
Information: wavefunction orthogonal band 1199 0.8993
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164078321283E+04 0.34037E+00 -0.14711E+00 2420 0.881E-01 0.662E-01
RMM: 2 -0.164082624297E+04 -0.43030E-01 -0.35441E-01 2879 0.323E-01 0.572E-01
RMM: 3 -0.164146468539E+04 -0.63844E+00 -0.81443E-02 2542 0.154E-01 0.360E+00
RMM: 4 -0.164088492265E+04 0.57976E+00 -0.35670E-02 2448 0.113E-01 0.119E+00
RMM: 5 -0.164085269808E+04 0.32225E-01 -0.13715E-02 2622 0.654E-02 0.123E+00
RMM: 6 -0.164082634448E+04 0.26354E-01 -0.82407E-03 2483 0.502E-02 0.491E-01
RMM: 7 -0.164082124312E+04 0.51014E-02 -0.36851E-03 2477 0.367E-02 0.273E-01
RMM: 8 -0.164082054933E+04 0.69379E-03 -0.18858E-03 2477 0.259E-02 0.195E-01
RMM: 9 -0.164082046504E+04 0.84290E-04 -0.14740E-03 2499 0.226E-02 0.195E-01
RMM: 10 -0.164081978797E+04 0.67707E-03 -0.79293E-04 2467 0.181E-02 0.124E-01
RMM: 11 -0.164082049714E+04 -0.70917E-03 -0.53189E-04 2507 0.121E-02 0.154E-01
RMM: 12 -0.164081930878E+04 0.11884E-02 -0.21726E-04 2377 0.849E-03 0.467E-02
RMM: 13 -0.164081925008E+04 0.58699E-04 -0.51507E-05 1868 0.450E-03 0.211E-02
RMM: 14 -0.164081924719E+04 0.28926E-05 -0.22107E-05 1511 0.252E-03
4170 T= 1465. E= -.14736201E+04 F= -.16408192E+04 E0= -.16407987E+04 EK= 0.54356E+02 SP= 0.11E+03 SK= 0.29E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164054764916E+04 0.27160E+00 -0.13662E+00 2421 0.847E-01 0.612E-01
RMM: 2 -0.164059825113E+04 -0.50602E-01 -0.34161E-01 2889 0.314E-01 0.686E-01
RMM: 3 -0.164092902515E+04 -0.33077E+00 -0.64835E-02 2561 0.140E-01 0.267E+00
RMM: 4 -0.164066261523E+04 0.26641E+00 -0.27034E-02 2460 0.981E-02 0.175E+00
RMM: 5 -0.164062260667E+04 0.40009E-01 -0.12065E-02 2561 0.622E-02 0.101E+00
RMM: 6 -0.164059317986E+04 0.29427E-01 -0.77005E-03 2535 0.469E-02 0.442E-01
RMM: 7 -0.164058597971E+04 0.72001E-02 -0.41216E-03 2490 0.359E-02 0.340E-01
RMM: 8 -0.164058371172E+04 0.22680E-02 -0.17910E-03 2446 0.270E-02 0.230E-01
RMM: 9 -0.164058816422E+04 -0.44525E-02 -0.20554E-03 2594 0.235E-02 0.344E-01
RMM: 10 -0.164058406896E+04 0.40953E-02 -0.18642E-03 2625 0.217E-02 0.204E-01
RMM: 11 -0.164058284310E+04 0.12259E-02 -0.61514E-04 2465 0.158E-02 0.785E-02
RMM: 12 -0.164058274090E+04 0.10220E-03 -0.18962E-04 2353 0.892E-03 0.494E-02
RMM: 13 -0.164058267225E+04 0.68641E-04 -0.59392E-05 2014 0.467E-03 0.268E-02
RMM: 14 -0.164058265330E+04 0.18957E-04 -0.17044E-05 1457 0.251E-03 0.141E-02
RMM: 15 -0.164058265160E+04 0.17029E-05 -0.73930E-06 1380 0.165E-03
4171 T= 1467. E= -.14736165E+04 F= -.16405827E+04 E0= -.16405657E+04 EK= 0.54415E+02 SP= 0.11E+03 SK= 0.36E-01
Information: wavefunction orthogonal band 1210 0.8824
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164036254262E+04 0.22011E+00 -0.13263E+00 2421 0.833E-01 0.604E-01
RMM: 2 -0.164044409353E+04 -0.81551E-01 -0.34370E-01 2893 0.312E-01 0.104E+00
RMM: 3 -0.164059139158E+04 -0.14730E+00 -0.57430E-02 2588 0.134E-01 0.241E+00
RMM: 4 -0.164063271506E+04 -0.41323E-01 -0.44277E-02 2522 0.111E-01 0.232E+00
RMM: 5 -0.164051889317E+04 0.11382E+00 -0.22097E-02 2496 0.828E-02 0.153E+00
RMM: 6 -0.164040198031E+04 0.11691E+00 -0.11982E-02 2494 0.614E-02 0.418E-01
RMM: 7 -0.164040032219E+04 0.16581E-02 -0.54628E-03 2540 0.404E-02 0.331E-01
RMM: 8 -0.164040146744E+04 -0.11453E-02 -0.23585E-03 2462 0.284E-02 0.335E-01
RMM: 9 -0.164040029933E+04 0.11681E-02 -0.18761E-03 2530 0.228E-02 0.295E-01
RMM: 10 -0.164039759638E+04 0.27030E-02 -0.12107E-03 2510 0.212E-02 0.138E-01
RMM: 11 -0.164039774982E+04 -0.15344E-03 -0.67835E-04 2498 0.156E-02 0.117E-01
RMM: 12 -0.164039724884E+04 0.50098E-03 -0.25065E-04 2407 0.102E-02 0.500E-02
RMM: 13 -0.164039719125E+04 0.57586E-04 -0.65535E-05 2095 0.542E-03 0.251E-02
RMM: 14 -0.164039718196E+04 0.92954E-05 -0.24919E-05 1562 0.287E-03
4172 T= 1470. E= -.14736243E+04 F= -.16403972E+04 E0= -.16403868E+04 EK= 0.54543E+02 SP= 0.11E+03 SK= 0.43E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164007448525E+04 0.32271E+00 -0.13847E+00 2420 0.856E-01 0.647E-01
RMM: 2 -0.164019242754E+04 -0.11794E+00 -0.35166E-01 2875 0.317E-01 0.151E+00
RMM: 3 -0.164022518843E+04 -0.32761E-01 -0.58489E-02 2603 0.136E-01 0.198E+00
RMM: 4 -0.164024322797E+04 -0.18040E-01 -0.31609E-02 2523 0.993E-02 0.157E+00
RMM: 5 -0.164018679611E+04 0.56432E-01 -0.13891E-02 2479 0.666E-02 0.128E+00
RMM: 6 -0.164011654593E+04 0.70250E-01 -0.94629E-03 2512 0.525E-02 0.453E-01
RMM: 7 -0.164011087358E+04 0.56723E-02 -0.35430E-03 2452 0.381E-02 0.283E-01
RMM: 8 -0.164011171825E+04 -0.84467E-03 -0.18982E-03 2459 0.267E-02 0.240E-01
RMM: 9 -0.164011176449E+04 -0.46235E-04 -0.16691E-03 2553 0.228E-02 0.233E-01
RMM: 10 -0.164011374765E+04 -0.19832E-02 -0.17940E-03 2645 0.207E-02 0.304E-01
RMM: 11 -0.164010996543E+04 0.37822E-02 -0.88192E-04 2531 0.166E-02 0.936E-02
RMM: 12 -0.164010976882E+04 0.19661E-03 -0.21237E-04 2326 0.963E-03 0.365E-02
RMM: 13 -0.164010976506E+04 0.37516E-05 -0.64268E-05 2027 0.477E-03
4173 T= 1472. E= -.14736227E+04 F= -.16401098E+04 E0= -.16401049E+04 EK= 0.54606E+02 SP= 0.11E+03 SK= 0.49E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163965096646E+04 0.45880E+00 -0.14540E+00 2420 0.874E-01 0.649E-01
RMM: 2 -0.163969697469E+04 -0.46008E-01 -0.37283E-01 2888 0.324E-01 0.551E-01
RMM: 3 -0.164035401851E+04 -0.65704E+00 -0.87425E-02 2543 0.159E-01 0.370E+00
RMM: 4 -0.163984264893E+04 0.51137E+00 -0.47319E-02 2465 0.122E-01 0.240E+00
RMM: 5 -0.163990344077E+04 -0.60792E-01 -0.26503E-02 2515 0.918E-02 0.218E+00
RMM: 6 -0.163970118251E+04 0.20226E+00 -0.14211E-02 2517 0.661E-02 0.553E-01
RMM: 7 -0.163969120436E+04 0.99782E-02 -0.62985E-03 2484 0.478E-02 0.300E-01
RMM: 8 -0.163969015784E+04 0.10465E-02 -0.18455E-03 2445 0.269E-02 0.212E-01
RMM: 9 -0.163969493886E+04 -0.47810E-02 -0.21484E-03 2583 0.233E-02 0.366E-01
RMM: 10 -0.163969017284E+04 0.47660E-02 -0.15813E-03 2579 0.208E-02 0.199E-01
RMM: 11 -0.163968948507E+04 0.68777E-03 -0.64577E-04 2465 0.166E-02 0.102E-01
RMM: 12 -0.163968934788E+04 0.13719E-03 -0.25745E-04 2406 0.106E-02 0.595E-02
RMM: 13 -0.163968925279E+04 0.95086E-04 -0.83034E-05 2196 0.572E-03 0.317E-02
RMM: 14 -0.163968922825E+04 0.24546E-04 -0.27875E-05 1602 0.313E-03 0.158E-02
RMM: 15 -0.163968922577E+04 0.24743E-05 -0.10592E-05 1380 0.198E-03
4174 T= 1471. E= -.14736178E+04 F= -.16396892E+04 E0= -.16396858E+04 EK= 0.54565E+02 SP= 0.11E+03 SK= 0.57E-01
Information: wavefunction orthogonal band 1206 0.8994
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163918353078E+04 0.50570E+00 -0.14837E+00 2421 0.867E-01 0.619E-01
RMM: 2 -0.163922601128E+04 -0.42480E-01 -0.40496E-01 2919 0.328E-01 0.392E-01
RMM: 3 -0.163958160442E+04 -0.35559E+00 -0.83052E-02 2642 0.149E-01 0.233E+00
RMM: 4 -0.163937386131E+04 0.20774E+00 -0.34129E-02 2478 0.103E-01 0.218E+00
RMM: 5 -0.163928225612E+04 0.91605E-01 -0.20100E-02 2491 0.814E-02 0.125E+00
RMM: 6 -0.163924347724E+04 0.38779E-01 -0.86852E-03 2552 0.502E-02 0.781E-01
RMM: 7 -0.163922759657E+04 0.15881E-01 -0.55504E-03 2524 0.413E-02 0.297E-01
RMM: 8 -0.163922625953E+04 0.13370E-02 -0.14551E-03 2425 0.250E-02 0.205E-01
RMM: 9 -0.163923086073E+04 -0.46012E-02 -0.18986E-03 2607 0.230E-02 0.310E-01
RMM: 10 -0.163922880329E+04 0.20574E-02 -0.19530E-03 2663 0.211E-02 0.277E-01
RMM: 11 -0.163922586891E+04 0.29344E-02 -0.90247E-04 2514 0.182E-02 0.929E-02
RMM: 12 -0.163922581690E+04 0.52009E-04 -0.29264E-04 2426 0.107E-02 0.619E-02
RMM: 13 -0.163922569267E+04 0.12423E-03 -0.78363E-05 2179 0.567E-03 0.276E-02
RMM: 14 -0.163922567682E+04 0.15846E-04 -0.24205E-05 1573 0.292E-03 0.169E-02
RMM: 15 -0.163922567472E+04 0.20995E-05 -0.84809E-06 1376 0.182E-03
4175 T= 1469. E= -.14736189E+04 F= -.16392257E+04 E0= -.16392210E+04 EK= 0.54500E+02 SP= 0.11E+03 SK= 0.65E-01
Information: wavefunction orthogonal band 1208 0.8996
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163873661714E+04 0.48906E+00 -0.14647E+00 2421 0.858E-01 0.612E-01
RMM: 2 -0.163878427068E+04 -0.47654E-01 -0.40586E-01 2929 0.326E-01 0.498E-01
RMM: 3 -0.163941758844E+04 -0.63332E+00 -0.80390E-02 2580 0.151E-01 0.380E+00
RMM: 4 -0.163894835732E+04 0.46923E+00 -0.42597E-02 2458 0.120E-01 0.238E+00
RMM: 5 -0.163886085244E+04 0.87505E-01 -0.18689E-02 2519 0.800E-02 0.129E+00
RMM: 6 -0.163878301875E+04 0.77834E-01 -0.99341E-03 2537 0.544E-02 0.366E-01
RMM: 7 -0.163878194864E+04 0.10701E-02 -0.42278E-03 2514 0.377E-02 0.306E-01
RMM: 8 -0.163878234274E+04 -0.39410E-03 -0.22250E-03 2484 0.268E-02 0.298E-01
RMM: 9 -0.163878268478E+04 -0.34204E-03 -0.17032E-03 2541 0.215E-02 0.296E-01
RMM: 10 -0.163877982049E+04 0.28643E-02 -0.12110E-03 2540 0.198E-02 0.179E-01
RMM: 11 -0.163877929841E+04 0.52208E-03 -0.57209E-04 2469 0.157E-02 0.981E-02
RMM: 12 -0.163877918604E+04 0.11237E-03 -0.21626E-04 2354 0.990E-03 0.521E-02
RMM: 13 -0.163877913801E+04 0.48029E-04 -0.61488E-05 2049 0.514E-03 0.238E-02
RMM: 14 -0.163877913394E+04 0.40662E-05 -0.23260E-05 1551 0.270E-03
4176 T= 1469. E= -.14736112E+04 F= -.16387791E+04 E0= -.16387738E+04 EK= 0.54489E+02 SP= 0.11E+03 SK= 0.74E-01
Information: wavefunction orthogonal band 1209 0.8847
Information: wavefunction orthogonal band 1210 0.8552
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163839371684E+04 0.38542E+00 -0.13995E+00 2421 0.851E-01 0.619E-01
RMM: 2 -0.163847430801E+04 -0.80591E-01 -0.37017E-01 2893 0.319E-01 0.103E+00
RMM: 3 -0.163861642026E+04 -0.14211E+00 -0.60297E-02 2626 0.135E-01 0.224E+00
RMM: 4 -0.163899161984E+04 -0.37520E+00 -0.48755E-02 2530 0.114E-01 0.373E+00
RMM: 5 -0.163848401578E+04 0.50760E+00 -0.26288E-02 2489 0.930E-02 0.123E+00
RMM: 6 -0.163843525308E+04 0.48763E-01 -0.11893E-02 2495 0.649E-02 0.374E-01
RMM: 7 -0.163843419517E+04 0.10579E-02 -0.46993E-03 2516 0.399E-02 0.296E-01
RMM: 8 -0.163843366256E+04 0.53261E-03 -0.21732E-03 2463 0.279E-02 0.205E-01
RMM: 9 -0.163843784504E+04 -0.41825E-02 -0.19529E-03 2575 0.220E-02 0.307E-01
RMM: 10 -0.163843405169E+04 0.37934E-02 -0.15832E-03 2601 0.199E-02 0.226E-01
RMM: 11 -0.163843234966E+04 0.17020E-02 -0.68419E-04 2494 0.159E-02 0.823E-02
RMM: 12 -0.163843224085E+04 0.10881E-03 -0.18114E-04 2342 0.922E-03 0.380E-02
RMM: 13 -0.163843222796E+04 0.12888E-04 -0.55284E-05 1957 0.457E-03 0.250E-02
RMM: 14 -0.163843221893E+04 0.90318E-05 -0.21034E-05 1530 0.274E-03
4177 T= 1472. E= -.14736038E+04 F= -.16384322E+04 E0= -.16384281E+04 EK= 0.54605E+02 SP= 0.11E+03 SK= 0.83E-01
Information: wavefunction orthogonal band 1203 0.8922
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163825571338E+04 0.17651E+00 -0.14139E+00 2420 0.863E-01 0.603E-01
RMM: 2 -0.163839158908E+04 -0.13588E+00 -0.36746E-01 2880 0.321E-01 0.159E+00
RMM: 3 -0.163837977782E+04 0.11811E-01 -0.58611E-02 2581 0.138E-01 0.162E+00
RMM: 4 -0.163905001302E+04 -0.67024E+00 -0.56480E-02 2581 0.113E-01 0.420E+00
RMM: 5 -0.163831619055E+04 0.73382E+00 -0.28766E-02 2499 0.955E-02 0.893E-01
RMM: 6 -0.163830301422E+04 0.13176E-01 -0.12810E-02 2524 0.639E-02 0.517E-01
RMM: 7 -0.163829692453E+04 0.60897E-02 -0.56471E-03 2507 0.414E-02 0.383E-01
RMM: 8 -0.163829434311E+04 0.25814E-02 -0.22749E-03 2431 0.300E-02 0.235E-01
RMM: 9 -0.163830000652E+04 -0.56634E-02 -0.24287E-03 2592 0.247E-02 0.372E-01
RMM: 10 -0.163829428689E+04 0.57196E-02 -0.18780E-03 2606 0.219E-02 0.190E-01
RMM: 11 -0.163829326524E+04 0.10217E-02 -0.59957E-04 2450 0.161E-02 0.868E-02
RMM: 12 -0.163829319724E+04 0.67997E-04 -0.19448E-04 2357 0.909E-03 0.580E-02
RMM: 13 -0.163829308086E+04 0.11639E-03 -0.76503E-05 2179 0.491E-03 0.289E-02
RMM: 14 -0.163829306124E+04 0.19615E-04 -0.23500E-05 1570 0.296E-03 0.196E-02
RMM: 15 -0.163829305507E+04 0.61716E-05 -0.10421E-05 1378 0.200E-03
4178 T= 1481. E= -.14735975E+04 F= -.16382931E+04 E0= -.16382908E+04 EK= 0.54955E+02 SP= 0.11E+03 SK= 0.91E-01
Information: wavefunction orthogonal band 1204 0.8893
Information: wavefunction orthogonal band 1206 0.8945
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163840467504E+04 -0.11161E+00 -0.14009E+00 2420 0.862E-01 0.616E-01
RMM: 2 -0.163850203935E+04 -0.97364E-01 -0.36963E-01 2900 0.317E-01 0.127E+00
RMM: 3 -0.163859552615E+04 -0.93487E-01 -0.58695E-02 2602 0.136E-01 0.214E+00
RMM: 4 -0.163905475879E+04 -0.45923E+00 -0.52558E-02 2566 0.115E-01 0.378E+00
RMM: 5 -0.163847375829E+04 0.58100E+00 -0.25173E-02 2497 0.904E-02 0.954E-01
RMM: 6 -0.163844940406E+04 0.24354E-01 -0.11209E-02 2504 0.617E-02 0.507E-01
RMM: 7 -0.163844693950E+04 0.24646E-02 -0.58418E-03 2527 0.417E-02 0.392E-01
RMM: 8 -0.163844392776E+04 0.30117E-02 -0.21976E-03 2438 0.295E-02 0.244E-01
RMM: 9 -0.163844906529E+04 -0.51375E-02 -0.22946E-03 2578 0.257E-02 0.348E-01
RMM: 10 -0.163844500562E+04 0.40597E-02 -0.18237E-03 2610 0.209E-02 0.238E-01
RMM: 11 -0.163844286584E+04 0.21398E-02 -0.64808E-04 2467 0.165E-02 0.703E-02
RMM: 12 -0.163844278646E+04 0.79381E-04 -0.17391E-04 2344 0.897E-03 0.391E-02
RMM: 13 -0.163844276368E+04 0.22779E-04 -0.55293E-05 1904 0.442E-03 0.221E-02
RMM: 14 -0.163844276299E+04 0.68868E-06 -0.22655E-05 1552 0.266E-03
4179 T= 1499. E= -.14736119E+04 F= -.16384428E+04 E0= -.16384412E+04 EK= 0.55595E+02 SP= 0.11E+03 SK= 0.94E-01
Information: wavefunction orthogonal band 1210 0.8901
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163872990707E+04 -0.28714E+00 -0.14066E+00 2421 0.863E-01 0.645E-01
RMM: 2 -0.163877646663E+04 -0.46560E-01 -0.38036E-01 2913 0.316E-01 0.685E-01
RMM: 3 -0.163943999041E+04 -0.66352E+00 -0.80223E-02 2548 0.156E-01 0.464E+00
RMM: 4 -0.163891731228E+04 0.52268E+00 -0.51351E-02 2535 0.121E-01 0.181E+00
RMM: 5 -0.163879261202E+04 0.12470E+00 -0.19880E-02 2458 0.879E-02 0.828E-01
RMM: 6 -0.163880558270E+04 -0.12971E-01 -0.91652E-03 2613 0.463E-02 0.841E-01
RMM: 7 -0.163877304329E+04 0.32539E-01 -0.62758E-03 2524 0.432E-02 0.370E-01
RMM: 8 -0.163877365490E+04 -0.61161E-03 -0.24440E-03 2465 0.301E-02 0.324E-01
RMM: 9 -0.163877288404E+04 0.77086E-03 -0.16364E-03 2500 0.214E-02 0.290E-01
RMM: 10 -0.163877001378E+04 0.28703E-02 -0.12750E-03 2516 0.215E-02 0.160E-01
RMM: 11 -0.163876975111E+04 0.26268E-03 -0.64670E-04 2483 0.164E-02 0.109E-01
RMM: 12 -0.163876949304E+04 0.25807E-03 -0.22035E-04 2369 0.101E-02 0.447E-02
RMM: 13 -0.163876948450E+04 0.85383E-05 -0.68933E-05 2143 0.509E-03
4180 T= 1521. E= -.14736247E+04 F= -.16387695E+04 E0= -.16387656E+04 EK= 0.56421E+02 SP= 0.11E+03 SK= 0.91E-01
Information: wavefunction orthogonal band 1208 0.8899
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163908336616E+04 -0.31387E+00 -0.14762E+00 2421 0.888E-01 0.726E-01
RMM: 2 -0.163914275578E+04 -0.59390E-01 -0.38207E-01 2905 0.322E-01 0.814E-01
RMM: 3 -0.163966598884E+04 -0.52323E+00 -0.81558E-02 2545 0.156E-01 0.358E+00
RMM: 4 -0.163953749219E+04 0.12850E+00 -0.53988E-02 2473 0.132E-01 0.392E+00
RMM: 5 -0.163922681503E+04 0.31068E+00 -0.26694E-02 2487 0.958E-02 0.148E+00
RMM: 6 -0.163913497878E+04 0.91836E-01 -0.13820E-02 2500 0.698E-02 0.477E-01
RMM: 7 -0.163912948656E+04 0.54922E-02 -0.66835E-03 2541 0.443E-02 0.411E-01
RMM: 8 -0.163912542557E+04 0.40610E-02 -0.25718E-03 2467 0.296E-02 0.271E-01
RMM: 9 -0.163912931921E+04 -0.38936E-02 -0.21337E-03 2545 0.234E-02 0.386E-01
RMM: 10 -0.163912414054E+04 0.51787E-02 -0.15827E-03 2561 0.224E-02 0.207E-01
RMM: 11 -0.163912360333E+04 0.53721E-03 -0.84221E-04 2501 0.186E-02 0.107E-01
RMM: 12 -0.163912340121E+04 0.20213E-03 -0.27606E-04 2386 0.113E-02 0.545E-02
RMM: 13 -0.163912336062E+04 0.40592E-04 -0.75427E-05 2183 0.550E-03 0.313E-02
RMM: 14 -0.163912333305E+04 0.27563E-04 -0.32119E-05 1643 0.314E-03 0.206E-02
RMM: 15 -0.163912332330E+04 0.97483E-05 -0.11832E-05 1381 0.210E-03
4181 T= 1544. E= -.14736297E+04 F= -.16391233E+04 E0= -.16391146E+04 EK= 0.57270E+02 SP= 0.11E+03 SK= 0.80E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163942885878E+04 -0.30553E+00 -0.15600E+00 2421 0.900E-01 0.678E-01
RMM: 2 -0.163948564749E+04 -0.56789E-01 -0.41853E-01 2905 0.332E-01 0.638E-01
RMM: 3 -0.164016136513E+04 -0.67572E+00 -0.89315E-02 2605 0.157E-01 0.418E+00
RMM: 4 -0.163982891566E+04 0.33245E+00 -0.60750E-02 2473 0.137E-01 0.293E+00
RMM: 5 -0.163966677916E+04 0.16214E+00 -0.32440E-02 2509 0.101E-01 0.243E+00
RMM: 6 -0.163947901275E+04 0.18777E+00 -0.18090E-02 2499 0.779E-02 0.563E-01
RMM: 7 -0.163947510875E+04 0.39040E-02 -0.75416E-03 2519 0.509E-02 0.326E-01
RMM: 8 -0.163947869365E+04 -0.35849E-02 -0.30874E-03 2539 0.304E-02 0.375E-01
RMM: 9 -0.163947698131E+04 0.17123E-02 -0.21241E-03 2531 0.230E-02 0.306E-01
RMM: 10 -0.163947397913E+04 0.30022E-02 -0.17540E-03 2581 0.231E-02 0.195E-01
RMM: 11 -0.163947327676E+04 0.70237E-03 -0.83368E-04 2486 0.183E-02 0.115E-01
RMM: 12 -0.163947316805E+04 0.10871E-03 -0.33698E-04 2435 0.122E-02 0.845E-02
RMM: 13 -0.163947300110E+04 0.16694E-03 -0.10771E-04 2291 0.689E-03 0.364E-02
RMM: 14 -0.163947298830E+04 0.12808E-04 -0.36399E-05 1704 0.362E-03 0.277E-02
RMM: 15 -0.163947296736E+04 0.20935E-04 -0.16425E-05 1415 0.248E-03 0.152E-02
RMM: 16 -0.163947296569E+04 0.16717E-05 -0.72204E-06 1374 0.171E-03
4182 T= 1566. E= -.14736337E+04 F= -.16394730E+04 E0= -.16394583E+04 EK= 0.58082E+02 SP= 0.11E+03 SK= 0.64E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163980070709E+04 -0.32774E+00 -0.16567E+00 2424 0.909E-01 0.664E-01
RMM: 2 -0.163988058023E+04 -0.79873E-01 -0.47993E-01 2925 0.345E-01 0.106E+00
RMM: 3 -0.164018354021E+04 -0.30296E+00 -0.70846E-02 2582 0.149E-01 0.322E+00
RMM: 4 -0.164014577144E+04 0.37769E-01 -0.40601E-02 2491 0.115E-01 0.287E+00
RMM: 5 -0.163987429650E+04 0.27147E+00 -0.15603E-02 2464 0.786E-02 0.649E-01
RMM: 6 -0.163986013842E+04 0.14158E-01 -0.85478E-03 2544 0.512E-02 0.485E-01
RMM: 7 -0.163985469449E+04 0.54439E-02 -0.42004E-03 2478 0.378E-02 0.349E-01
RMM: 8 -0.163985250925E+04 0.21852E-02 -0.18564E-03 2473 0.263E-02 0.225E-01
RMM: 9 -0.163985903155E+04 -0.65223E-02 -0.21524E-03 2619 0.229E-02 0.398E-01
RMM: 10 -0.163985285219E+04 0.61794E-02 -0.19804E-03 2654 0.221E-02 0.207E-01
RMM: 11 -0.163985165689E+04 0.11953E-02 -0.71889E-04 2486 0.170E-02 0.100E-01
RMM: 12 -0.163985151258E+04 0.14431E-03 -0.21446E-04 2361 0.955E-03 0.543E-02
RMM: 13 -0.163985145114E+04 0.61436E-04 -0.72800E-05 2165 0.529E-03 0.328E-02
RMM: 14 -0.163985143319E+04 0.17956E-04 -0.30039E-05 1645 0.315E-03 0.240E-02
RMM: 15 -0.163985142189E+04 0.11296E-04 -0.11364E-05 1380 0.215E-03 0.138E-02
RMM: 16 -0.163985142061E+04 0.12788E-05 -0.55048E-06 1352 0.149E-03
4183 T= 1587. E= -.14736333E+04 F= -.16398514E+04 E0= -.16398315E+04 EK= 0.58870E+02 SP= 0.11E+03 SK= 0.45E-01
Information: wavefunction orthogonal band 1203 0.8999
Information: wavefunction orthogonal band 1207 0.8968
Information: wavefunction orthogonal band 1210 0.8841
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164025148720E+04 -0.40007E+00 -0.16403E+00 2423 0.912E-01 0.660E-01
RMM: 2 -0.164037615302E+04 -0.12467E+00 -0.45305E-01 2909 0.342E-01 0.159E+00
RMM: 3 -0.164042379656E+04 -0.47644E-01 -0.64684E-02 2598 0.144E-01 0.207E+00
RMM: 4 -0.164077645083E+04 -0.35265E+00 -0.45708E-02 2509 0.115E-01 0.350E+00
RMM: 5 -0.164032306966E+04 0.45338E+00 -0.21503E-02 2477 0.877E-02 0.748E-01
RMM: 6 -0.164030741878E+04 0.15651E-01 -0.92947E-03 2529 0.568E-02 0.460E-01
RMM: 7 -0.164030115252E+04 0.62663E-02 -0.37723E-03 2441 0.372E-02 0.345E-01
RMM: 8 -0.164030809695E+04 -0.69444E-02 -0.32067E-03 2561 0.297E-02 0.467E-01
RMM: 9 -0.164030037405E+04 0.77229E-02 -0.20630E-03 2555 0.242E-02 0.245E-01
RMM: 10 -0.164029996041E+04 0.41363E-03 -0.11932E-03 2504 0.216E-02 0.175E-01
RMM: 11 -0.164029943269E+04 0.52773E-03 -0.59663E-04 2477 0.151E-02 0.103E-01
RMM: 12 -0.164029907919E+04 0.35350E-03 -0.18887E-04 2351 0.886E-03 0.549E-02
RMM: 13 -0.164029902237E+04 0.56814E-04 -0.60564E-05 2029 0.499E-03 0.281E-02
RMM: 14 -0.164029901721E+04 0.51683E-05 -0.23990E-05 1579 0.299E-03
4184 T= 1608. E= -.14736308E+04 F= -.16402990E+04 E0= -.16402754E+04 EK= 0.59651E+02 SP= 0.11E+03 SK= 0.25E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164080317484E+04 -0.50415E+00 -0.15810E+00 2420 0.908E-01 0.694E-01
RMM: 2 -0.164091663940E+04 -0.11346E+00 -0.42140E-01 2911 0.334E-01 0.153E+00
RMM: 3 -0.164103858377E+04 -0.12194E+00 -0.66256E-02 2581 0.145E-01 0.255E+00
RMM: 4 -0.164110539933E+04 -0.66816E-01 -0.39068E-02 2560 0.106E-01 0.215E+00
RMM: 5 -0.164089909906E+04 0.20630E+00 -0.15965E-02 2474 0.733E-02 0.124E+00
RMM: 6 -0.164085240837E+04 0.46691E-01 -0.11134E-02 2524 0.573E-02 0.508E-01
RMM: 7 -0.164085087523E+04 0.15331E-02 -0.50839E-03 2505 0.414E-02 0.360E-01
RMM: 8 -0.164085151317E+04 -0.63794E-03 -0.23101E-03 2473 0.276E-02 0.335E-01
RMM: 9 -0.164085251364E+04 -0.10005E-02 -0.22465E-03 2589 0.243E-02 0.361E-01
RMM: 10 -0.164084833488E+04 0.41788E-02 -0.18553E-03 2591 0.237E-02 0.218E-01
RMM: 11 -0.164084740903E+04 0.92585E-03 -0.81559E-04 2478 0.184E-02 0.118E-01
RMM: 12 -0.164084715238E+04 0.25665E-03 -0.23009E-04 2379 0.104E-02 0.471E-02
RMM: 13 -0.164084712576E+04 0.26619E-04 -0.73348E-05 2145 0.515E-03 0.357E-02
RMM: 14 -0.164084709807E+04 0.27695E-04 -0.33372E-05 1676 0.331E-03 0.229E-02
RMM: 15 -0.164084708921E+04 0.88591E-05 -0.12417E-05 1395 0.225E-03
4185 T= 1629. E= -.14736432E+04 F= -.16408471E+04 E0= -.16408229E+04 EK= 0.60414E+02 SP= 0.11E+03 SK= 0.85E-02
Information: wavefunction orthogonal band 1202 0.8958
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164138187445E+04 -0.53478E+00 -0.15623E+00 2420 0.905E-01 0.701E-01
RMM: 2 -0.164147470658E+04 -0.92832E-01 -0.42192E-01 2909 0.332E-01 0.116E+00
RMM: 3 -0.164173828231E+04 -0.26358E+00 -0.71054E-02 2581 0.148E-01 0.318E+00
RMM: 4 -0.164174923291E+04 -0.10951E-01 -0.55083E-02 2498 0.128E-01 0.281E+00
RMM: 5 -0.164158604055E+04 0.16319E+00 -0.26991E-02 2498 0.943E-02 0.189E+00
RMM: 6 -0.164143231365E+04 0.15373E+00 -0.14911E-02 2496 0.703E-02 0.488E-01
RMM: 7 -0.164142872550E+04 0.35881E-02 -0.54524E-03 2497 0.446E-02 0.358E-01
RMM: 8 -0.164142985459E+04 -0.11291E-02 -0.24719E-03 2487 0.286E-02 0.342E-01
RMM: 9 -0.164143113751E+04 -0.12829E-02 -0.22298E-03 2557 0.241E-02 0.384E-01
RMM: 10 -0.164142670695E+04 0.44306E-02 -0.15738E-03 2553 0.231E-02 0.205E-01
RMM: 11 -0.164142664527E+04 0.61685E-04 -0.89819E-04 2497 0.191E-02 0.143E-01
RMM: 12 -0.164142620393E+04 0.44133E-03 -0.36895E-04 2447 0.122E-02 0.708E-02
RMM: 13 -0.164142604553E+04 0.15841E-03 -0.97935E-05 2284 0.650E-03 0.374E-02
RMM: 14 -0.164142602189E+04 0.23635E-04 -0.41567E-05 1729 0.375E-03 0.279E-02
RMM: 15 -0.164142600886E+04 0.13032E-04 -0.17389E-05 1431 0.264E-03 0.158E-02
RMM: 16 -0.164142600748E+04 0.13825E-05 -0.83377E-06 1376 0.181E-03
4186 T= 1646. E= -.14736667E+04 F= -.16414260E+04 E0= -.16414046E+04 EK= 0.61072E+02 SP= 0.11E+03 SK= 0.27E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164176060117E+04 -0.33459E+00 -0.15885E+00 2420 0.903E-01 0.704E-01
RMM: 2 -0.164185525009E+04 -0.94649E-01 -0.44399E-01 2921 0.336E-01 0.127E+00
RMM: 3 -0.164207979017E+04 -0.22454E+00 -0.69996E-02 2567 0.149E-01 0.307E+00
RMM: 4 -0.164201445979E+04 0.65330E-01 -0.49074E-02 2488 0.124E-01 0.249E+00
RMM: 5 -0.164194595201E+04 0.68508E-01 -0.22669E-02 2493 0.888E-02 0.163E+00
RMM: 6 -0.164181319021E+04 0.13276E+00 -0.10282E-02 2493 0.588E-02 0.443E-01
RMM: 7 -0.164180986674E+04 0.33235E-02 -0.54397E-03 2537 0.420E-02 0.348E-01
RMM: 8 -0.164180835803E+04 0.15087E-02 -0.18951E-03 2432 0.269E-02 0.254E-01
RMM: 9 -0.164181339381E+04 -0.50358E-02 -0.21668E-03 2590 0.239E-02 0.407E-01
RMM: 10 -0.164180835055E+04 0.50433E-02 -0.19372E-03 2620 0.236E-02 0.222E-01
RMM: 11 -0.164180737270E+04 0.97785E-03 -0.83688E-04 2495 0.182E-02 0.142E-01
RMM: 12 -0.164180704513E+04 0.32756E-03 -0.31607E-04 2393 0.116E-02 0.602E-02
RMM: 13 -0.164180698050E+04 0.64632E-04 -0.83795E-05 2235 0.606E-03 0.337E-02
RMM: 14 -0.164180696568E+04 0.14824E-04 -0.34224E-05 1684 0.328E-03 0.241E-02
RMM: 15 -0.164180695184E+04 0.13842E-04 -0.15301E-05 1410 0.240E-03 0.143E-02
RMM: 16 -0.164180694971E+04 0.21273E-05 -0.68290E-06 1379 0.167E-03
4187 T= 1655. E= -.14736896E+04 F= -.16418069E+04 E0= -.16417892E+04 EK= 0.61386E+02 SP= 0.11E+03 SK= 0.45E-02
Information: wavefunction orthogonal band 1196 0.8802
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164166989368E+04 0.13706E+00 -0.16177E+00 2420 0.905E-01 0.731E-01
RMM: 2 -0.164174475109E+04 -0.74857E-01 -0.45004E-01 2916 0.339E-01 0.978E-01
RMM: 3 -0.164217418884E+04 -0.42944E+00 -0.82083E-02 2545 0.160E-01 0.375E+00
RMM: 4 -0.164216857968E+04 0.56092E-02 -0.55335E-02 2485 0.133E-01 0.389E+00
RMM: 5 -0.164176016103E+04 0.40842E+00 -0.22766E-02 2474 0.944E-02 0.874E-01
RMM: 6 -0.164173117491E+04 0.28986E-01 -0.12078E-02 2528 0.630E-02 0.550E-01
RMM: 7 -0.164172110190E+04 0.10073E-01 -0.63303E-03 2492 0.448E-02 0.382E-01
RMM: 8 -0.164171779595E+04 0.33059E-02 -0.21684E-03 2427 0.303E-02 0.224E-01
RMM: 9 -0.164171871523E+04 -0.91928E-03 -0.14487E-03 2490 0.233E-02 0.206E-01
RMM: 10 -0.164172449419E+04 -0.57790E-02 -0.24630E-03 2726 0.232E-02 0.405E-01
RMM: 11 -0.164171770122E+04 0.67930E-02 -0.14665E-03 2597 0.209E-02 0.148E-01
RMM: 12 -0.164171734237E+04 0.35885E-03 -0.43950E-04 2434 0.131E-02 0.724E-02
RMM: 13 -0.164171723293E+04 0.10944E-03 -0.11721E-04 2277 0.701E-03 0.380E-02
RMM: 14 -0.164171720638E+04 0.26551E-04 -0.54123E-05 1826 0.376E-03 0.232E-02
RMM: 15 -0.164171719735E+04 0.90353E-05 -0.15812E-05 1453 0.244E-03
4188 T= 1647. E= -.14737019E+04 F= -.16417172E+04 E0= -.16416998E+04 EK= 0.61084E+02 SP= 0.11E+03 SK= 0.23E-01
Information: wavefunction orthogonal band 1207 0.8647
Information: wavefunction orthogonal band 1210 0.8993
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164097576166E+04 0.74144E+00 -0.16267E+00 2420 0.920E-01 0.679E-01
RMM: 2 -0.164105837570E+04 -0.82614E-01 -0.43175E-01 2911 0.340E-01 0.120E+00
RMM: 3 -0.164128277660E+04 -0.22440E+00 -0.72637E-02 2561 0.152E-01 0.282E+00
RMM: 4 -0.164145037052E+04 -0.16759E+00 -0.49263E-02 2564 0.116E-01 0.321E+00
RMM: 5 -0.164106436507E+04 0.38601E+00 -0.18376E-02 2476 0.823E-02 0.986E-01
RMM: 6 -0.164102583694E+04 0.38528E-01 -0.11191E-02 2519 0.592E-02 0.465E-01
RMM: 7 -0.164102481609E+04 0.10208E-02 -0.55674E-03 2537 0.407E-02 0.383E-01
RMM: 8 -0.164102878481E+04 -0.39687E-02 -0.35466E-03 2538 0.317E-02 0.463E-01
RMM: 9 -0.164102389517E+04 0.48896E-02 -0.22000E-03 2529 0.252E-02 0.317E-01
RMM: 10 -0.164102169478E+04 0.22004E-02 -0.15564E-03 2533 0.244E-02 0.207E-01
RMM: 11 -0.164102130487E+04 0.38991E-03 -0.80614E-04 2472 0.186E-02 0.127E-01
RMM: 12 -0.164102104623E+04 0.25865E-03 -0.29561E-04 2398 0.116E-02 0.706E-02
RMM: 13 -0.164102097828E+04 0.67947E-04 -0.83392E-05 2217 0.614E-03 0.349E-02
RMM: 14 -0.164102097041E+04 0.78706E-05 -0.37425E-05 1697 0.343E-03
4189 T= 1619. E= -.14736834E+04 F= -.16410210E+04 E0= -.16409995E+04 EK= 0.60064E+02 SP= 0.11E+03 SK= 0.50E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163988988266E+04 0.11311E+01 -0.16971E+00 2420 0.942E-01 0.707E-01
RMM: 2 -0.163995112100E+04 -0.61238E-01 -0.43203E-01 2914 0.345E-01 0.667E-01
RMM: 3 -0.164062962382E+04 -0.67850E+00 -0.94743E-02 2562 0.163E-01 0.395E+00
RMM: 4 -0.164013412425E+04 0.49550E+00 -0.60344E-02 2460 0.139E-01 0.282E+00
RMM: 5 -0.164023909380E+04 -0.10497E+00 -0.35062E-02 2513 0.107E-01 0.289E+00
RMM: 6 -0.163994298422E+04 0.29611E+00 -0.15901E-02 2480 0.755E-02 0.572E-01
RMM: 7 -0.163993896371E+04 0.40205E-02 -0.84295E-03 2543 0.532E-02 0.402E-01
RMM: 8 -0.163993646609E+04 0.24976E-02 -0.26843E-03 2426 0.326E-02 0.260E-01
RMM: 9 -0.163994454032E+04 -0.80742E-02 -0.29935E-03 2588 0.281E-02 0.438E-01
RMM: 10 -0.163993672745E+04 0.78129E-02 -0.22837E-03 2589 0.253E-02 0.231E-01
RMM: 11 -0.163993558214E+04 0.11453E-02 -0.89917E-04 2468 0.194E-02 0.104E-01
RMM: 12 -0.163993549631E+04 0.85828E-04 -0.33478E-04 2434 0.117E-02 0.813E-02
RMM: 13 -0.163993526163E+04 0.23468E-03 -0.10929E-04 2293 0.676E-03 0.346E-02
RMM: 14 -0.163993524350E+04 0.18125E-04 -0.39329E-05 1716 0.382E-03 0.253E-02
RMM: 15 -0.163993523310E+04 0.10408E-04 -0.17488E-05 1459 0.251E-03 0.169E-02
RMM: 16 -0.163993523048E+04 0.26152E-05 -0.78855E-06 1376 0.176E-03
4190 T= 1579. E= -.14736414E+04 F= -.16399352E+04 E0= -.16399071E+04 EK= 0.58568E+02 SP= 0.11E+03 SK= 0.77E-01
Information: wavefunction orthogonal band 1204 0.8930
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163889669537E+04 0.10385E+01 -0.17234E+00 2420 0.936E-01 0.702E-01
RMM: 2 -0.163904034292E+04 -0.14365E+00 -0.45409E-01 2921 0.348E-01 0.177E+00
RMM: 3 -0.163910343854E+04 -0.63096E-01 -0.71670E-02 2590 0.150E-01 0.249E+00
RMM: 4 -0.163914236501E+04 -0.38926E-01 -0.44674E-02 2524 0.116E-01 0.196E+00
RMM: 5 -0.163907829187E+04 0.64073E-01 -0.20928E-02 2488 0.812E-02 0.191E+00
RMM: 6 -0.163894832621E+04 0.12997E+00 -0.12235E-02 2504 0.633E-02 0.444E-01
RMM: 7 -0.163894721261E+04 0.11136E-02 -0.57771E-03 2525 0.447E-02 0.340E-01
RMM: 8 -0.163894654961E+04 0.66301E-03 -0.26769E-03 2472 0.310E-02 0.273E-01
RMM: 9 -0.163894702044E+04 -0.47083E-03 -0.19456E-03 2503 0.265E-02 0.266E-01
RMM: 10 -0.163895045044E+04 -0.34300E-02 -0.20351E-03 2622 0.223E-02 0.337E-01
RMM: 11 -0.163894464949E+04 0.58009E-02 -0.10417E-03 2519 0.185E-02 0.102E-01
RMM: 12 -0.163894446535E+04 0.18414E-03 -0.22323E-04 2362 0.988E-03 0.498E-02
RMM: 13 -0.163894442637E+04 0.38982E-04 -0.85021E-05 2217 0.535E-03 0.322E-02
RMM: 14 -0.163894440933E+04 0.17034E-04 -0.28446E-05 1631 0.307E-03 0.188E-02
RMM: 15 -0.163894440320E+04 0.61296E-05 -0.11902E-05 1395 0.211E-03
4191 T= 1540. E= -.14735894E+04 F= -.16389444E+04 E0= -.16389077E+04 EK= 0.57113E+02 SP= 0.11E+03 SK= 0.96E-01
Information: wavefunction orthogonal band 1200 0.8953
Information: wavefunction orthogonal band 1204 0.8771
Information: wavefunction orthogonal band 1208 0.8676
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163854831259E+04 0.39610E+00 -0.15915E+00 2420 0.904E-01 0.680E-01
RMM: 2 -0.163886598943E+04 -0.31768E+00 -0.43459E-01 2901 0.336E-01 0.282E+00
RMM: 3 -0.163865877977E+04 0.20721E+00 -0.70180E-02 2571 0.150E-01 0.178E+00
RMM: 4 -0.163880941068E+04 -0.15063E+00 -0.65273E-02 2558 0.129E-01 0.227E+00
RMM: 5 -0.163903636022E+04 -0.22695E+00 -0.46753E-02 2584 0.107E-01 0.298E+00
RMM: 6 -0.163860325928E+04 0.43310E+00 -0.21517E-02 2521 0.821E-02 0.602E-01
RMM: 7 -0.163859535425E+04 0.79050E-02 -0.92935E-03 2541 0.543E-02 0.338E-01
RMM: 8 -0.163860731023E+04 -0.11956E-01 -0.54729E-03 2531 0.387E-02 0.618E-01
RMM: 9 -0.163859443827E+04 0.12872E-01 -0.32717E-03 2522 0.316E-02 0.257E-01
RMM: 10 -0.163859306586E+04 0.13724E-02 -0.15792E-03 2492 0.241E-02 0.151E-01
RMM: 11 -0.163859259019E+04 0.47567E-03 -0.59396E-04 2429 0.160E-02 0.851E-02
RMM: 12 -0.163859246986E+04 0.12033E-03 -0.18839E-04 2351 0.950E-03 0.517E-02
RMM: 13 -0.163859242858E+04 0.41284E-04 -0.70219E-05 2068 0.505E-03 0.279E-02
RMM: 14 -0.163859242339E+04 0.51847E-05 -0.30684E-05 1646 0.317E-03
4192 T= 1516. E= -.14735688E+04 F= -.16385924E+04 E0= -.16385479E+04 EK= 0.56239E+02 SP= 0.11E+03 SK= 0.11E+00
Information: wavefunction orthogonal band 1207 0.8977
Information: wavefunction orthogonal band 1210 0.8859
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163912629960E+04 -0.53387E+00 -0.14790E+00 2421 0.885E-01 0.607E-01
RMM: 2 -0.163918301502E+04 -0.56715E-01 -0.38169E-01 2914 0.317E-01 0.839E-01
RMM: 3 -0.163950112528E+04 -0.31811E+00 -0.62596E-02 2599 0.138E-01 0.355E+00
RMM: 4 -0.163926598215E+04 0.23514E+00 -0.39278E-02 2498 0.112E-01 0.170E+00
RMM: 5 -0.163924522673E+04 0.20755E-01 -0.17064E-02 2475 0.802E-02 0.132E+00
RMM: 6 -0.163918156276E+04 0.63664E-01 -0.76933E-03 2539 0.477E-02 0.626E-01
RMM: 7 -0.163916894673E+04 0.12616E-01 -0.48342E-03 2496 0.406E-02 0.386E-01
RMM: 8 -0.163917936853E+04 -0.10422E-01 -0.48749E-03 2633 0.348E-02 0.576E-01
RMM: 9 -0.163916799384E+04 0.11375E-01 -0.33956E-03 2609 0.296E-02 0.290E-01
RMM: 10 -0.163916638516E+04 0.16087E-02 -0.18325E-03 2532 0.252E-02 0.214E-01
RMM: 11 -0.163916616742E+04 0.21774E-03 -0.96872E-04 2492 0.194E-02 0.149E-01
RMM: 12 -0.163916561292E+04 0.55450E-03 -0.35055E-04 2435 0.123E-02 0.628E-02
RMM: 13 -0.163916551563E+04 0.97290E-04 -0.86332E-05 2217 0.610E-03 0.321E-02
RMM: 14 -0.163916548869E+04 0.26932E-04 -0.33111E-05 1657 0.321E-03 0.190E-02
RMM: 15 -0.163916548382E+04 0.48764E-05 -0.11771E-05 1391 0.209E-03
4193 T= 1516. E= -.14735694E+04 F= -.16391655E+04 E0= -.16391197E+04 EK= 0.56259E+02 SP= 0.11E+03 SK= 0.11E+00
Information: wavefunction orthogonal band 1203 0.8984
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164057855969E+04 -0.14131E+01 -0.13722E+00 2420 0.851E-01 0.649E-01
RMM: 2 -0.164083505833E+04 -0.25650E+00 -0.37003E-01 2893 0.311E-01 0.262E+00
RMM: 3 -0.164067744148E+04 0.15762E+00 -0.59105E-02 2567 0.139E-01 0.173E+00
RMM: 4 -0.164103702431E+04 -0.35958E+00 -0.61156E-02 2562 0.122E-01 0.306E+00
RMM: 5 -0.164084030700E+04 0.19672E+00 -0.36478E-02 2541 0.100E-01 0.209E+00
RMM: 6 -0.164061669975E+04 0.22361E+00 -0.16766E-02 2500 0.753E-02 0.368E-01
RMM: 7 -0.164062266228E+04 -0.59625E-02 -0.77342E-03 2561 0.475E-02 0.521E-01
RMM: 8 -0.164062326500E+04 -0.60273E-03 -0.42395E-03 2502 0.361E-02 0.487E-01
RMM: 9 -0.164061659791E+04 0.66671E-02 -0.22661E-03 2496 0.268E-02 0.246E-01
RMM: 10 -0.164061530742E+04 0.12905E-02 -0.11959E-03 2480 0.214E-02 0.183E-01
RMM: 11 -0.164061482618E+04 0.48124E-03 -0.56946E-04 2436 0.159E-02 0.966E-02
RMM: 12 -0.164061481869E+04 0.74883E-05 -0.22095E-04 2363 0.979E-03 0.744E-02
RMM: 13 -0.164061466147E+04 0.15722E-03 -0.84908E-05 2205 0.572E-03 0.294E-02
RMM: 14 -0.164061464879E+04 0.12681E-04 -0.33957E-05 1658 0.329E-03 0.204E-02
RMM: 15 -0.164061463829E+04 0.10498E-04 -0.13703E-05 1395 0.220E-03 0.127E-02
RMM: 16 -0.164061463618E+04 0.21147E-05 -0.63587E-06 1369 0.154E-03
4194 T= 1539. E= -.14736055E+04 F= -.16406146E+04 E0= -.16405750E+04 EK= 0.57099E+02 SP= 0.11E+03 SK= 0.12E+00
Information: wavefunction orthogonal band 1206 0.8990
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164249434533E+04 -0.18797E+01 -0.12874E+00 2420 0.828E-01 0.652E-01
RMM: 2 -0.164264530065E+04 -0.15096E+00 -0.34377E-01 2905 0.301E-01 0.201E+00
RMM: 3 -0.164263838988E+04 0.69108E-02 -0.53965E-02 2570 0.133E-01 0.216E+00
RMM: 4 -0.164266818215E+04 -0.29792E-01 -0.48999E-02 2533 0.115E-01 0.184E+00
RMM: 5 -0.164258793527E+04 0.80247E-01 -0.21670E-02 2484 0.873E-02 0.114E+00
RMM: 6 -0.164254344713E+04 0.44488E-01 -0.71392E-03 2542 0.456E-02 0.623E-01
RMM: 7 -0.164253574452E+04 0.77026E-02 -0.57427E-03 2558 0.391E-02 0.379E-01
RMM: 8 -0.164253890657E+04 -0.31620E-02 -0.43077E-03 2587 0.325E-02 0.549E-01
RMM: 9 -0.164252881110E+04 0.10095E-01 -0.23682E-03 2524 0.284E-02 0.191E-01
RMM: 10 -0.164252886962E+04 -0.58515E-04 -0.12670E-03 2498 0.217E-02 0.169E-01
RMM: 11 -0.164252853378E+04 0.33584E-03 -0.56049E-04 2457 0.155E-02 0.123E-01
RMM: 12 -0.164252826749E+04 0.26629E-03 -0.22853E-04 2336 0.993E-03 0.693E-02
RMM: 13 -0.164252815257E+04 0.11492E-03 -0.60882E-05 2086 0.533E-03 0.304E-02
RMM: 14 -0.164252814230E+04 0.10265E-04 -0.24628E-05 1580 0.300E-03 0.200E-02
RMM: 15 -0.164252813835E+04 0.39522E-05 -0.10129E-05 1378 0.202E-03
4195 T= 1573. E= -.14736443E+04 F= -.16425281E+04 E0= -.16424978E+04 EK= 0.58352E+02 SP= 0.11E+03 SK= 0.15E+00
Information: wavefunction orthogonal band 1209 0.8876
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164436153916E+04 -0.18334E+01 -0.13613E+00 2420 0.859E-01 0.688E-01
RMM: 2 -0.164443659920E+04 -0.75060E-01 -0.35435E-01 2909 0.306E-01 0.119E+00
RMM: 3 -0.164470299288E+04 -0.26639E+00 -0.61735E-02 2584 0.139E-01 0.335E+00
RMM: 4 -0.164471389794E+04 -0.10905E-01 -0.51277E-02 2545 0.116E-01 0.237E+00
RMM: 5 -0.164453641967E+04 0.17748E+00 -0.24846E-02 2509 0.875E-02 0.200E+00
RMM: 6 -0.164440080552E+04 0.13561E+00 -0.15597E-02 2525 0.705E-02 0.439E-01
RMM: 7 -0.164440635247E+04 -0.55469E-02 -0.79595E-03 2556 0.469E-02 0.431E-01
RMM: 8 -0.164441163847E+04 -0.52860E-02 -0.47968E-03 2553 0.343E-02 0.530E-01
RMM: 9 -0.164439842660E+04 0.13212E-01 -0.25088E-03 2514 0.277E-02 0.221E-01
RMM: 10 -0.164439825947E+04 0.16713E-03 -0.14610E-03 2514 0.228E-02 0.174E-01
RMM: 11 -0.164439811679E+04 0.14268E-03 -0.78420E-04 2485 0.175E-02 0.133E-01
RMM: 12 -0.164439777581E+04 0.34098E-03 -0.35606E-04 2449 0.117E-02 0.108E-01
RMM: 13 -0.164439747489E+04 0.30091E-03 -0.10346E-04 2278 0.703E-03 0.376E-02
RMM: 14 -0.164439745548E+04 0.19411E-04 -0.34668E-05 1677 0.370E-03 0.226E-02
RMM: 15 -0.164439745069E+04 0.47962E-05 -0.13291E-05 1395 0.238E-03
4196 T= 1603. E= -.14736777E+04 F= -.16443975E+04 E0= -.16443747E+04 EK= 0.59484E+02 SP= 0.11E+03 SK= 0.18E+00
Information: wavefunction orthogonal band 1208 0.8868
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164580398500E+04 -0.14065E+01 -0.13897E+00 2421 0.860E-01 0.669E-01
RMM: 2 -0.164588772306E+04 -0.83738E-01 -0.36602E-01 2914 0.311E-01 0.117E+00
RMM: 3 -0.164607373371E+04 -0.18601E+00 -0.59641E-02 2588 0.137E-01 0.283E+00
RMM: 4 -0.164627371929E+04 -0.19999E+00 -0.54361E-02 2537 0.119E-01 0.320E+00
RMM: 5 -0.164598959726E+04 0.28412E+00 -0.31121E-02 2525 0.971E-02 0.197E+00
RMM: 6 -0.164584469734E+04 0.14490E+00 -0.16812E-02 2513 0.751E-02 0.394E-01
RMM: 7 -0.164585582143E+04 -0.11124E-01 -0.83447E-03 2592 0.458E-02 0.493E-01
RMM: 8 -0.164585076568E+04 0.50558E-02 -0.47837E-03 2527 0.349E-02 0.516E-01
RMM: 9 -0.164584204131E+04 0.87244E-02 -0.22499E-03 2489 0.282E-02 0.200E-01
RMM: 10 -0.164584245142E+04 -0.41011E-03 -0.15001E-03 2504 0.237E-02 0.204E-01
RMM: 11 -0.164584217238E+04 0.27903E-03 -0.84914E-04 2485 0.183E-02 0.154E-01
RMM: 12 -0.164584163135E+04 0.54103E-03 -0.34441E-04 2432 0.119E-02 0.903E-02
RMM: 13 -0.164584139981E+04 0.23153E-03 -0.85553E-05 2265 0.650E-03 0.252E-02
RMM: 14 -0.164584139356E+04 0.62550E-05 -0.27753E-05 1604 0.315E-03
4197 T= 1620. E= -.14737003E+04 F= -.16458414E+04 E0= -.16458225E+04 EK= 0.60088E+02 SP= 0.11E+03 SK= 0.24E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164662785399E+04 -0.78645E+00 -0.13890E+00 2421 0.850E-01 0.645E-01
RMM: 2 -0.164676584700E+04 -0.13799E+00 -0.38057E-01 2930 0.316E-01 0.179E+00
RMM: 3 -0.164677510918E+04 -0.92622E-02 -0.56946E-02 2584 0.136E-01 0.207E+00
RMM: 4 -0.164719074275E+04 -0.41563E+00 -0.55440E-02 2577 0.114E-01 0.334E+00
RMM: 5 -0.164675938535E+04 0.43136E+00 -0.30023E-02 2516 0.941E-02 0.145E+00
RMM: 6 -0.164667026423E+04 0.89121E-01 -0.14129E-02 2504 0.686E-02 0.385E-01
RMM: 7 -0.164667882225E+04 -0.85580E-02 -0.79335E-03 2624 0.423E-02 0.466E-01
RMM: 8 -0.164667503302E+04 0.37892E-02 -0.45513E-03 2537 0.340E-02 0.494E-01
RMM: 9 -0.164666723969E+04 0.77933E-02 -0.22568E-03 2496 0.280E-02 0.204E-01
RMM: 10 -0.164666712528E+04 0.11441E-03 -0.12502E-03 2499 0.218E-02 0.166E-01
RMM: 11 -0.164666709879E+04 0.26493E-04 -0.67425E-04 2472 0.164E-02 0.131E-01
RMM: 12 -0.164666675392E+04 0.34487E-03 -0.27967E-04 2408 0.107E-02 0.830E-02
RMM: 13 -0.164666655401E+04 0.19991E-03 -0.79786E-05 2241 0.607E-03 0.247E-02
RMM: 14 -0.164666654805E+04 0.59564E-05 -0.26841E-05 1593 0.308E-03
4198 T= 1617. E= -.14737056E+04 F= -.16466665E+04 E0= -.16466498E+04 EK= 0.59971E+02 SP= 0.11E+03 SK= 0.31E+00
Information: wavefunction orthogonal band 1209 0.8874
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164678742122E+04 -0.12087E+00 -0.14444E+00 2420 0.860E-01 0.648E-01
RMM: 2 -0.164692901034E+04 -0.14159E+00 -0.40914E-01 2931 0.324E-01 0.196E+00
RMM: 3 -0.164691794105E+04 0.11069E-01 -0.57732E-02 2591 0.138E-01 0.191E+00
RMM: 4 -0.164711300009E+04 -0.19506E+00 -0.37149E-02 2595 0.994E-02 0.231E+00
RMM: 5 -0.164686841452E+04 0.24459E+00 -0.16935E-02 2481 0.726E-02 0.981E-01
RMM: 6 -0.164683874599E+04 0.29669E-01 -0.10564E-02 2541 0.550E-02 0.512E-01
RMM: 7 -0.164683402574E+04 0.47202E-02 -0.47681E-03 2503 0.384E-02 0.362E-01
RMM: 8 -0.164684392093E+04 -0.98952E-02 -0.49402E-03 2611 0.349E-02 0.602E-01
RMM: 9 -0.164683117801E+04 0.12743E-01 -0.32319E-03 2582 0.307E-02 0.294E-01
RMM: 10 -0.164682961564E+04 0.15624E-02 -0.13642E-03 2490 0.227E-02 0.155E-01
RMM: 11 -0.164682941485E+04 0.20078E-03 -0.58955E-04 2464 0.157E-02 0.934E-02
RMM: 12 -0.164682921967E+04 0.19518E-03 -0.18839E-04 2327 0.920E-03 0.475E-02
RMM: 13 -0.164682918712E+04 0.32549E-04 -0.55310E-05 1961 0.474E-03 0.298E-02
RMM: 14 -0.164682917315E+04 0.13978E-04 -0.24179E-05 1585 0.285E-03 0.180E-02
RMM: 15 -0.164682917026E+04 0.28827E-05 -0.91642E-06 1377 0.180E-03
4199 T= 1593. E= -.14736980E+04 F= -.16468292E+04 E0= -.16468158E+04 EK= 0.59097E+02 SP= 0.11E+03 SK= 0.38E+00
Information: wavefunction orthogonal band 1207 0.8962
Information: wavefunction orthogonal band 1209 0.8928
Information: wavefunction orthogonal band 1210 0.8979
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164638408338E+04 0.44509E+00 -0.14847E+00 2420 0.869E-01 0.607E-01
RMM: 2 -0.164648148674E+04 -0.97403E-01 -0.41579E-01 2938 0.327E-01 0.143E+00
RMM: 3 -0.164655814393E+04 -0.76657E-01 -0.57154E-02 2609 0.136E-01 0.227E+00
RMM: 4 -0.164650993589E+04 0.48208E-01 -0.33562E-02 2535 0.100E-01 0.125E+00
RMM: 5 -0.164647739789E+04 0.32538E-01 -0.12872E-02 2483 0.665E-02 0.110E+00
RMM: 6 -0.164644787533E+04 0.29523E-01 -0.68351E-03 2512 0.437E-02 0.738E-01
RMM: 7 -0.164643187306E+04 0.16002E-01 -0.43513E-03 2523 0.378E-02 0.356E-01
RMM: 8 -0.164643865294E+04 -0.67799E-02 -0.43168E-03 2634 0.323E-02 0.517E-01
RMM: 9 -0.164642921565E+04 0.94373E-02 -0.31518E-03 2617 0.293E-02 0.285E-01
RMM: 10 -0.164642769643E+04 0.15192E-02 -0.12071E-03 2487 0.216E-02 0.177E-01
RMM: 11 -0.164642730336E+04 0.39307E-03 -0.52512E-04 2432 0.156E-02 0.793E-02
RMM: 12 -0.164642721855E+04 0.84803E-04 -0.17318E-04 2303 0.897E-03 0.465E-02
RMM: 13 -0.164642719190E+04 0.26654E-04 -0.44969E-05 1827 0.449E-03 0.240E-02
RMM: 14 -0.164642718358E+04 0.83240E-05 -0.20754E-05 1524 0.252E-03
4200 T= 1553. E= -.14736815E+04 F= -.16464272E+04 E0= -.16464187E+04 EK= 0.57600E+02 SP= 0.11E+03 SK= 0.43E+00
Information: wavefunction orthogonal band 1202 0.8887
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164565905235E+04 0.76814E+00 -0.14594E+00 2420 0.869E-01 0.597E-01
RMM: 2 -0.164585021526E+04 -0.19116E+00 -0.39925E-01 2918 0.327E-01 0.236E+00
RMM: 3 -0.164574749441E+04 0.10272E+00 -0.58583E-02 2582 0.139E-01 0.139E+00
RMM: 4 -0.164591504750E+04 -0.16755E+00 -0.40397E-02 2615 0.997E-02 0.183E+00
RMM: 5 -0.164578096340E+04 0.13408E+00 -0.16687E-02 2484 0.702E-02 0.157E+00
RMM: 6 -0.164570276205E+04 0.78201E-01 -0.12269E-02 2531 0.608E-02 0.375E-01
RMM: 7 -0.164570643440E+04 -0.36723E-02 -0.58166E-03 2536 0.419E-02 0.402E-01
RMM: 8 -0.164571500657E+04 -0.85722E-02 -0.47515E-03 2588 0.342E-02 0.514E-01
RMM: 9 -0.164570131517E+04 0.13691E-01 -0.26518E-03 2543 0.274E-02 0.197E-01
RMM: 10 -0.164570049800E+04 0.81717E-03 -0.10732E-03 2462 0.212E-02 0.141E-01
RMM: 11 -0.164570025721E+04 0.24079E-03 -0.40212E-04 2417 0.134E-02 0.742E-02
RMM: 12 -0.164570017549E+04 0.81714E-04 -0.11825E-04 2275 0.738E-03 0.419E-02
RMM: 13 -0.164570015218E+04 0.23311E-04 -0.47133E-05 1798 0.402E-03 0.257E-02
RMM: 14 -0.164570014613E+04 0.60571E-05 -0.15458E-05 1441 0.239E-03
4201 T= 1503. E= -.14736513E+04 F= -.16457001E+04 E0= -.16456970E+04 EK= 0.55773E+02 SP= 0.12E+03 SK= 0.45E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164500721865E+04 0.69293E+00 -0.14718E+00 2420 0.869E-01 0.558E-01
RMM: 2 -0.164512725820E+04 -0.12004E+00 -0.39966E-01 2921 0.327E-01 0.185E+00
RMM: 3 -0.164510514091E+04 0.22117E-01 -0.54159E-02 2604 0.134E-01 0.144E+00
RMM: 4 -0.164520749170E+04 -0.10235E+00 -0.37287E-02 2615 0.959E-02 0.152E+00
RMM: 5 -0.164516225503E+04 0.45237E-01 -0.16143E-02 2482 0.683E-02 0.176E+00
RMM: 6 -0.164505263639E+04 0.10962E+00 -0.10159E-02 2520 0.554E-02 0.390E-01
RMM: 7 -0.164505493368E+04 -0.22973E-02 -0.49683E-03 2523 0.399E-02 0.444E-01
RMM: 8 -0.164505888284E+04 -0.39492E-02 -0.48534E-03 2627 0.341E-02 0.461E-01
RMM: 9 -0.164504985492E+04 0.90279E-02 -0.28390E-03 2564 0.275E-02 0.203E-01
RMM: 10 -0.164504878013E+04 0.10748E-02 -0.11371E-03 2479 0.214E-02 0.135E-01
RMM: 11 -0.164504855034E+04 0.22978E-03 -0.42114E-04 2420 0.138E-02 0.774E-02
RMM: 12 -0.164504846377E+04 0.86573E-04 -0.13146E-04 2293 0.772E-03 0.427E-02
RMM: 13 -0.164504843796E+04 0.25809E-04 -0.43942E-05 1783 0.416E-03 0.247E-02
RMM: 14 -0.164504842777E+04 0.10193E-04 -0.18872E-05 1486 0.250E-03 0.161E-02
RMM: 15 -0.164504842596E+04 0.18124E-05 -0.77139E-06 1374 0.163E-03
4202 T= 1457. E= -.14736210E+04 F= -.16450484E+04 E0= -.16450503E+04 EK= 0.54054E+02 SP= 0.12E+03 SK= 0.43E+00
Information: wavefunction orthogonal band 1210 0.8937
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164486245675E+04 0.18597E+00 -0.14572E+00 2420 0.855E-01 0.573E-01
RMM: 2 -0.164496072460E+04 -0.98268E-01 -0.40605E-01 2925 0.324E-01 0.112E+00
RMM: 3 -0.164501637308E+04 -0.55648E-01 -0.57533E-02 2642 0.134E-01 0.187E+00
RMM: 4 -0.164513402754E+04 -0.11765E+00 -0.40102E-02 2546 0.103E-01 0.248E+00
RMM: 5 -0.164506967542E+04 0.64352E-01 -0.25612E-02 2514 0.854E-02 0.215E+00
RMM: 6 -0.164490855873E+04 0.16112E+00 -0.15125E-02 2515 0.719E-02 0.436E-01
RMM: 7 -0.164490689039E+04 0.16683E-02 -0.63695E-03 2534 0.443E-02 0.287E-01
RMM: 8 -0.164491812220E+04 -0.11232E-01 -0.43024E-03 2564 0.329E-02 0.519E-01
RMM: 9 -0.164490702129E+04 0.11101E-01 -0.24736E-03 2540 0.264E-02 0.279E-01
RMM: 10 -0.164490473680E+04 0.22845E-02 -0.13955E-03 2512 0.225E-02 0.157E-01
RMM: 11 -0.164490484933E+04 -0.11253E-03 -0.65581E-04 2461 0.163E-02 0.148E-01
RMM: 12 -0.164490431516E+04 0.53417E-03 -0.26633E-04 2376 0.107E-02 0.508E-02
RMM: 13 -0.164490425657E+04 0.58597E-04 -0.68918E-05 2105 0.559E-03 0.343E-02
RMM: 14 -0.164490423088E+04 0.25685E-04 -0.24812E-05 1583 0.300E-03 0.143E-02
RMM: 15 -0.164490422869E+04 0.21916E-05 -0.89775E-06 1378 0.189E-03
4203 T= 1426. E= -.14736025E+04 F= -.16449042E+04 E0= -.16449105E+04 EK= 0.52897E+02 SP= 0.12E+03 SK= 0.39E+00
Information: wavefunction orthogonal band 1202 0.8948
Information: wavefunction orthogonal band 1203 0.8948
Information: wavefunction orthogonal band 1206 0.8995
Information: wavefunction orthogonal band 1209 0.8986
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164545233102E+04 -0.54810E+00 -0.13274E+00 2420 0.819E-01 0.562E-01
RMM: 2 -0.164552894098E+04 -0.76610E-01 -0.36396E-01 2922 0.308E-01 0.981E-01
RMM: 3 -0.164561460499E+04 -0.85664E-01 -0.52891E-02 2637 0.128E-01 0.197E+00
RMM: 4 -0.164575331346E+04 -0.13871E+00 -0.38096E-02 2530 0.102E-01 0.273E+00
RMM: 5 -0.164560524940E+04 0.14806E+00 -0.22187E-02 2502 0.825E-02 0.169E+00
RMM: 6 -0.164549311228E+04 0.11214E+00 -0.12117E-02 2502 0.647E-02 0.365E-01
RMM: 7 -0.164549777882E+04 -0.46665E-02 -0.61683E-03 2549 0.415E-02 0.432E-01
RMM: 8 -0.164549969822E+04 -0.19194E-02 -0.39290E-03 2553 0.318E-02 0.463E-01
RMM: 9 -0.164549123970E+04 0.84585E-02 -0.24291E-03 2543 0.268E-02 0.214E-01
RMM: 10 -0.164549084019E+04 0.39951E-03 -0.12609E-03 2503 0.215E-02 0.212E-01
RMM: 11 -0.164549003388E+04 0.80631E-03 -0.60844E-04 2456 0.159E-02 0.918E-02
RMM: 12 -0.164548988726E+04 0.14663E-03 -0.18087E-04 2346 0.910E-03 0.576E-02
RMM: 13 -0.164548980521E+04 0.82046E-04 -0.65597E-05 2093 0.502E-03 0.284E-02
RMM: 14 -0.164548978515E+04 0.20059E-04 -0.22224E-05 1558 0.285E-03 0.156E-02
RMM: 15 -0.164548977986E+04 0.52960E-05 -0.83214E-06 1378 0.178E-03
4204 T= 1416. E= -.14736195E+04 F= -.16454898E+04 E0= -.16454990E+04 EK= 0.52513E+02 SP= 0.12E+03 SK= 0.34E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164653294977E+04 -0.10432E+01 -0.12350E+00 2420 0.791E-01 0.592E-01
RMM: 2 -0.164660141182E+04 -0.68462E-01 -0.33121E-01 2912 0.295E-01 0.110E+00
RMM: 3 -0.164676599037E+04 -0.16458E+00 -0.54154E-02 2603 0.130E-01 0.271E+00
RMM: 4 -0.164664695915E+04 0.11903E+00 -0.26900E-02 2492 0.972E-02 0.145E+00
RMM: 5 -0.164664362125E+04 0.33379E-02 -0.12663E-02 2483 0.667E-02 0.119E+00
RMM: 6 -0.164657333693E+04 0.70284E-01 -0.62469E-03 2516 0.433E-02 0.404E-01
RMM: 7 -0.164657332051E+04 0.16420E-04 -0.36771E-03 2519 0.344E-02 0.352E-01
RMM: 8 -0.164657308291E+04 0.23760E-03 -0.28095E-03 2560 0.265E-02 0.443E-01
RMM: 9 -0.164656830953E+04 0.47734E-02 -0.16854E-03 2523 0.241E-02 0.205E-01
RMM: 10 -0.164656818737E+04 0.12216E-03 -0.11823E-03 2551 0.196E-02 0.178E-01
RMM: 11 -0.164656759513E+04 0.59224E-03 -0.56892E-04 2480 0.151E-02 0.115E-01
RMM: 12 -0.164656731389E+04 0.28124E-03 -0.20030E-04 2318 0.929E-03 0.495E-02
RMM: 13 -0.164656727190E+04 0.41989E-04 -0.56656E-05 1974 0.492E-03 0.301E-02
RMM: 14 -0.164656725486E+04 0.17040E-04 -0.22048E-05 1549 0.265E-03 0.162E-02
RMM: 15 -0.164656724971E+04 0.51558E-05 -0.91008E-06 1379 0.180E-03
4205 T= 1420. E= -.14736596E+04 F= -.16465672E+04 E0= -.16465784E+04 EK= 0.52674E+02 SP= 0.12E+03 SK= 0.29E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164758355594E+04 -0.10163E+01 -0.12507E+00 2421 0.792E-01 0.630E-01
RMM: 2 -0.164764934376E+04 -0.65788E-01 -0.33151E-01 2910 0.298E-01 0.989E-01
RMM: 3 -0.164788580474E+04 -0.23646E+00 -0.58668E-02 2598 0.134E-01 0.299E+00
RMM: 4 -0.164796453547E+04 -0.78731E-01 -0.39624E-02 2487 0.111E-01 0.280E+00
RMM: 5 -0.164766789919E+04 0.29664E+00 -0.18386E-02 2483 0.816E-02 0.109E+00
RMM: 6 -0.164762149712E+04 0.46402E-01 -0.82761E-03 2496 0.541E-02 0.350E-01
RMM: 7 -0.164762167355E+04 -0.17643E-03 -0.43897E-03 2533 0.366E-02 0.330E-01
RMM: 8 -0.164762125527E+04 0.41828E-03 -0.22489E-03 2482 0.274E-02 0.293E-01
RMM: 9 -0.164762112811E+04 0.12716E-03 -0.17358E-03 2547 0.212E-02 0.255E-01
RMM: 10 -0.164761948157E+04 0.16465E-02 -0.13555E-03 2568 0.199E-02 0.217E-01
RMM: 11 -0.164761832136E+04 0.11602E-02 -0.62405E-04 2478 0.159E-02 0.945E-02
RMM: 12 -0.164761820271E+04 0.11865E-03 -0.20316E-04 2307 0.956E-03 0.530E-02
RMM: 13 -0.164761814610E+04 0.56617E-04 -0.60635E-05 2041 0.508E-03 0.242E-02
RMM: 14 -0.164761814188E+04 0.42197E-05 -0.24208E-05 1579 0.283E-03
4206 T= 1425. E= -.14736945E+04 F= -.16476181E+04 E0= -.16476318E+04 EK= 0.52879E+02 SP= 0.12E+03 SK= 0.24E+00
Information: wavefunction orthogonal band 1209 0.8798
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164819696008E+04 -0.57881E+00 -0.12526E+00 2420 0.799E-01 0.636E-01
RMM: 2 -0.164825699410E+04 -0.60034E-01 -0.32662E-01 2896 0.300E-01 0.957E-01
RMM: 3 -0.164853908235E+04 -0.28209E+00 -0.61274E-02 2580 0.136E-01 0.314E+00
RMM: 4 -0.164860876892E+04 -0.69687E-01 -0.47826E-02 2541 0.113E-01 0.254E+00
RMM: 5 -0.164829248794E+04 0.31628E+00 -0.21740E-02 2489 0.850E-02 0.145E+00
RMM: 6 -0.164823409819E+04 0.58390E-01 -0.13015E-02 2516 0.639E-02 0.375E-01
RMM: 7 -0.164823419989E+04 -0.10170E-03 -0.56678E-03 2533 0.414E-02 0.336E-01
RMM: 8 -0.164823230811E+04 0.18918E-02 -0.18793E-03 2429 0.269E-02 0.236E-01
RMM: 9 -0.164823398933E+04 -0.16812E-02 -0.13803E-03 2512 0.216E-02 0.255E-01
RMM: 10 -0.164823356720E+04 0.42213E-03 -0.13695E-03 2612 0.181E-02 0.226E-01
RMM: 11 -0.164823139639E+04 0.21708E-02 -0.86882E-04 2562 0.166E-02 0.123E-01
RMM: 12 -0.164823110474E+04 0.29165E-03 -0.27008E-04 2368 0.108E-02 0.579E-02
RMM: 13 -0.164823101707E+04 0.87669E-04 -0.76782E-05 2148 0.551E-03 0.339E-02
RMM: 14 -0.164823099161E+04 0.25458E-04 -0.25110E-05 1584 0.310E-03 0.173E-02
RMM: 15 -0.164823098599E+04 0.56242E-05 -0.96391E-06 1378 0.192E-03
4207 T= 1422. E= -.14736982E+04 F= -.16482310E+04 E0= -.16482502E+04 EK= 0.52742E+02 SP= 0.12E+03 SK= 0.20E+00
Information: wavefunction orthogonal band 1210 0.8566
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164828216477E+04 -0.51173E-01 -0.12439E+00 2420 0.796E-01 0.598E-01
RMM: 2 -0.164832514478E+04 -0.42980E-01 -0.32471E-01 2884 0.300E-01 0.623E-01
RMM: 3 -0.164878739921E+04 -0.46225E+00 -0.64244E-02 2575 0.138E-01 0.379E+00
RMM: 4 -0.164836807959E+04 0.41932E+00 -0.29562E-02 2450 0.106E-01 0.110E+00
RMM: 5 -0.164838411526E+04 -0.16036E-01 -0.14479E-02 2512 0.704E-02 0.125E+00
RMM: 6 -0.164832286501E+04 0.61250E-01 -0.62812E-03 2484 0.439E-02 0.459E-01
RMM: 7 -0.164831804377E+04 0.48212E-02 -0.34166E-03 2482 0.359E-02 0.297E-01
RMM: 8 -0.164832292148E+04 -0.48777E-02 -0.28813E-03 2564 0.277E-02 0.425E-01
RMM: 9 -0.164831749422E+04 0.54273E-02 -0.18663E-03 2560 0.227E-02 0.218E-01
RMM: 10 -0.164831706485E+04 0.42937E-03 -0.14323E-03 2579 0.206E-02 0.195E-01
RMM: 11 -0.164831593943E+04 0.11254E-02 -0.67183E-04 2490 0.162E-02 0.910E-02
RMM: 12 -0.164831577927E+04 0.16016E-03 -0.20570E-04 2323 0.939E-03 0.497E-02
RMM: 13 -0.164831572252E+04 0.56751E-04 -0.56631E-05 2012 0.478E-03 0.288E-02
RMM: 14 -0.164831569728E+04 0.25238E-04 -0.22724E-05 1555 0.275E-03 0.156E-02
RMM: 15 -0.164831569572E+04 0.15594E-05 -0.79601E-06 1377 0.175E-03
4208 T= 1406. E= -.14736829E+04 F= -.16483157E+04 E0= -.16483427E+04 EK= 0.52169E+02 SP= 0.12E+03 SK= 0.16E+00
Information: wavefunction orthogonal band 1209 0.8967
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164802596406E+04 0.28973E+00 -0.11749E+00 2420 0.774E-01 0.530E-01
RMM: 2 -0.164813593846E+04 -0.10997E+00 -0.30607E-01 2897 0.292E-01 0.161E+00
RMM: 3 -0.164811331370E+04 0.22625E-01 -0.46706E-02 2615 0.123E-01 0.143E+00
RMM: 4 -0.164818361603E+04 -0.70302E-01 -0.20937E-02 2529 0.825E-02 0.164E+00
RMM: 5 -0.164807211216E+04 0.11150E+00 -0.85743E-03 2471 0.543E-02 0.532E-01
RMM: 6 -0.164806303345E+04 0.90787E-02 -0.53505E-03 2559 0.387E-02 0.413E-01
RMM: 7 -0.164806032110E+04 0.27124E-02 -0.29813E-03 2491 0.318E-02 0.339E-01
RMM: 8 -0.164805868318E+04 0.16379E-02 -0.19339E-03 2508 0.257E-02 0.253E-01
RMM: 9 -0.164806085849E+04 -0.21753E-02 -0.16788E-03 2576 0.225E-02 0.282E-01
RMM: 10 -0.164805801347E+04 0.28450E-02 -0.11557E-03 2568 0.177E-02 0.164E-01
RMM: 11 -0.164805719070E+04 0.82277E-03 -0.42928E-04 2452 0.133E-02 0.803E-02
RMM: 12 -0.164805707318E+04 0.11752E-03 -0.12783E-04 2278 0.766E-03 0.339E-02
RMM: 13 -0.164805705366E+04 0.19525E-04 -0.32113E-05 1659 0.364E-03 0.166E-02
RMM: 14 -0.164805705186E+04 0.17975E-05 -0.12004E-05 1396 0.215E-03
4209 T= 1384. E= -.14736539E+04 F= -.16480571E+04 E0= -.16480914E+04 EK= 0.51354E+02 SP= 0.12E+03 SK= 0.12E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164774673920E+04 0.31031E+00 -0.11429E+00 2420 0.763E-01 0.536E-01
RMM: 2 -0.164785435435E+04 -0.10762E+00 -0.29984E-01 2894 0.288E-01 0.150E+00
RMM: 3 -0.164783343164E+04 0.20923E-01 -0.45566E-02 2597 0.121E-01 0.145E+00
RMM: 4 -0.164802775953E+04 -0.19433E+00 -0.31984E-02 2504 0.963E-02 0.239E+00
RMM: 5 -0.164782274942E+04 0.20501E+00 -0.15601E-02 2489 0.711E-02 0.870E-01
RMM: 6 -0.164778003253E+04 0.42717E-01 -0.67796E-03 2482 0.485E-02 0.349E-01
RMM: 7 -0.164778044915E+04 -0.41662E-03 -0.38567E-03 2502 0.362E-02 0.345E-01
RMM: 8 -0.164777942330E+04 0.10258E-02 -0.22649E-03 2505 0.279E-02 0.263E-01
RMM: 9 -0.164778140269E+04 -0.19794E-02 -0.20069E-03 2575 0.237E-02 0.312E-01
RMM: 10 -0.164777796949E+04 0.34332E-02 -0.12797E-03 2561 0.193E-02 0.160E-01
RMM: 11 -0.164777737536E+04 0.59414E-03 -0.45856E-04 2449 0.138E-02 0.788E-02
RMM: 12 -0.164777724423E+04 0.13113E-03 -0.12859E-04 2281 0.756E-03 0.339E-02
RMM: 13 -0.164777722493E+04 0.19301E-04 -0.40509E-05 1715 0.374E-03 0.214E-02
RMM: 14 -0.164777721236E+04 0.12574E-04 -0.15169E-05 1413 0.232E-03 0.126E-02
RMM: 15 -0.164777720886E+04 0.34978E-05 -0.66380E-06 1373 0.155E-03
4210 T= 1364. E= -.14736334E+04 F= -.16477772E+04 E0= -.16478161E+04 EK= 0.50615E+02 SP= 0.12E+03 SK= 0.77E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164770789510E+04 0.69317E-01 -0.11982E+00 2420 0.771E-01 0.529E-01
RMM: 2 -0.164781656291E+04 -0.10867E+00 -0.33757E-01 2908 0.295E-01 0.146E+00
RMM: 3 -0.164779816803E+04 0.18395E-01 -0.46896E-02 2590 0.123E-01 0.143E+00
RMM: 4 -0.164781504481E+04 -0.16877E-01 -0.28414E-02 2542 0.905E-02 0.112E+00
RMM: 5 -0.164774640005E+04 0.68645E-01 -0.98638E-03 2447 0.604E-02 0.401E-01
RMM: 6 -0.164777441243E+04 -0.28012E-01 -0.57130E-03 2581 0.362E-02 0.850E-01
RMM: 7 -0.164774507084E+04 0.29342E-01 -0.36159E-03 2533 0.319E-02 0.321E-01
RMM: 8 -0.164774434965E+04 0.72118E-03 -0.21206E-03 2514 0.275E-02 0.270E-01
RMM: 9 -0.164774702061E+04 -0.26710E-02 -0.22232E-03 2632 0.237E-02 0.342E-01
RMM: 10 -0.164774239614E+04 0.46245E-02 -0.12914E-03 2555 0.203E-02 0.146E-01
RMM: 11 -0.164774206550E+04 0.33063E-03 -0.39211E-04 2425 0.133E-02 0.713E-02
RMM: 12 -0.164774199871E+04 0.66793E-04 -0.11823E-04 2262 0.728E-03 0.354E-02
RMM: 13 -0.164774197674E+04 0.21975E-04 -0.40403E-05 1735 0.380E-03 0.174E-02
RMM: 14 -0.164774197406E+04 0.26719E-05 -0.13516E-05 1422 0.220E-03
4211 T= 1354. E= -.14736199E+04 F= -.16477420E+04 E0= -.16477802E+04 EK= 0.50232E+02 SP= 0.12E+03 SK= 0.40E-01
Information: wavefunction orthogonal band 1208 0.8862
Information: wavefunction orthogonal band 1210 0.8997
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164806706570E+04 -0.32509E+00 -0.12301E+00 2421 0.772E-01 0.564E-01
RMM: 2 -0.164814525927E+04 -0.78194E-01 -0.35831E-01 2928 0.298E-01 0.102E+00
RMM: 3 -0.164824597937E+04 -0.10072E+00 -0.50871E-02 2580 0.127E-01 0.211E+00
RMM: 4 -0.164826262110E+04 -0.16642E-01 -0.37921E-02 2513 0.104E-01 0.195E+00
RMM: 5 -0.164823104802E+04 0.31573E-01 -0.18556E-02 2494 0.770E-02 0.158E+00
RMM: 6 -0.164810670684E+04 0.12434E+00 -0.92552E-03 2486 0.559E-02 0.375E-01
RMM: 7 -0.164810648504E+04 0.22180E-03 -0.43594E-03 2509 0.389E-02 0.324E-01
RMM: 8 -0.164810837253E+04 -0.18875E-02 -0.25245E-03 2506 0.275E-02 0.340E-01
RMM: 9 -0.164810574436E+04 0.26282E-02 -0.17290E-03 2528 0.221E-02 0.253E-01
RMM: 10 -0.164810382760E+04 0.19168E-02 -0.10521E-03 2510 0.198E-02 0.121E-01
RMM: 11 -0.164810364129E+04 0.18631E-03 -0.42437E-04 2440 0.136E-02 0.831E-02
RMM: 12 -0.164810352827E+04 0.11302E-03 -0.13637E-04 2285 0.802E-03 0.351E-02
RMM: 13 -0.164810351265E+04 0.15610E-04 -0.47220E-05 1783 0.394E-03 0.192E-02
RMM: 14 -0.164810350633E+04 0.63292E-05 -0.14790E-05 1415 0.232E-03
4212 T= 1357. E= -.14736309E+04 F= -.16481035E+04 E0= -.16481348E+04 EK= 0.50343E+02 SP= 0.12E+03 SK= 0.14E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164875198603E+04 -0.64847E+00 -0.12592E+00 2422 0.771E-01 0.557E-01
RMM: 2 -0.164879084781E+04 -0.38862E-01 -0.36978E-01 2947 0.300E-01 0.436E-01
RMM: 3 -0.164941163618E+04 -0.62079E+00 -0.74075E-02 2547 0.148E-01 0.436E+00
RMM: 4 -0.164885426537E+04 0.55737E+00 -0.30830E-02 2440 0.108E-01 0.119E+00
RMM: 5 -0.164880692101E+04 0.47344E-01 -0.11160E-02 2569 0.645E-02 0.751E-01
RMM: 6 -0.164880276068E+04 0.41603E-02 -0.68440E-03 2489 0.451E-02 0.524E-01
RMM: 7 -0.164879290503E+04 0.98556E-02 -0.31693E-03 2471 0.335E-02 0.311E-01
RMM: 8 -0.164879137786E+04 0.15272E-02 -0.13319E-03 2455 0.233E-02 0.196E-01
RMM: 9 -0.164879233611E+04 -0.95824E-03 -0.12576E-03 2555 0.196E-02 0.248E-01
RMM: 10 -0.164879368553E+04 -0.13494E-02 -0.13896E-03 2663 0.186E-02 0.249E-01
RMM: 11 -0.164879093222E+04 0.27533E-02 -0.86871E-04 2603 0.158E-02 0.101E-01
RMM: 12 -0.164879058389E+04 0.34834E-03 -0.21140E-04 2343 0.938E-03 0.453E-02
RMM: 13 -0.164879054919E+04 0.34698E-04 -0.54146E-05 1881 0.464E-03 0.224E-02
RMM: 14 -0.164879054290E+04 0.62901E-05 -0.18727E-05 1478 0.250E-03
4213 T= 1372. E= -.14736494E+04 F= -.16487905E+04 E0= -.16488107E+04 EK= 0.50890E+02 SP= 0.12E+03 SK= 0.21E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164955674933E+04 -0.76620E+00 -0.12874E+00 2423 0.771E-01 0.564E-01
RMM: 2 -0.164961227305E+04 -0.55524E-01 -0.38434E-01 2946 0.305E-01 0.758E-01
RMM: 3 -0.164985315314E+04 -0.24088E+00 -0.56397E-02 2582 0.132E-01 0.290E+00
RMM: 4 -0.164965339056E+04 0.19976E+00 -0.27176E-02 2484 0.976E-02 0.109E+00
RMM: 5 -0.164960750192E+04 0.45889E-01 -0.10254E-02 2468 0.635E-02 0.509E-01
RMM: 6 -0.164962452666E+04 -0.17025E-01 -0.55228E-03 2587 0.367E-02 0.804E-01
RMM: 7 -0.164959904449E+04 0.25482E-01 -0.37783E-03 2526 0.335E-02 0.262E-01
RMM: 8 -0.164959850160E+04 0.54289E-03 -0.17494E-03 2481 0.254E-02 0.265E-01
RMM: 9 -0.164959919576E+04 -0.69416E-03 -0.12047E-03 2517 0.203E-02 0.217E-01
RMM: 10 -0.164959980494E+04 -0.60917E-03 -0.13623E-03 2637 0.180E-02 0.237E-01
RMM: 11 -0.164959724413E+04 0.25608E-02 -0.69195E-04 2528 0.153E-02 0.848E-02
RMM: 12 -0.164959715920E+04 0.84928E-04 -0.19034E-04 2308 0.919E-03 0.439E-02
RMM: 13 -0.164959712732E+04 0.31880E-04 -0.51718E-05 1841 0.451E-03 0.178E-02
RMM: 14 -0.164959712590E+04 0.14191E-05 -0.17664E-05 1499 0.237E-03
4214 T= 1392. E= -.14736728E+04 F= -.16495971E+04 E0= -.16496050E+04 EK= 0.51658E+02 SP= 0.12E+03 SK= 0.39E-03
Information: wavefunction orthogonal band 1204 0.8797
Information: wavefunction orthogonal band 1207 0.8794
Information: wavefunction orthogonal band 1209 0.8448
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165021064382E+04 -0.61352E+00 -0.12766E+00 2420 0.771E-01 0.532E-01
RMM: 2 -0.165028601151E+04 -0.75368E-01 -0.37889E-01 2934 0.307E-01 0.855E-01
RMM: 3 -0.165038550777E+04 -0.99496E-01 -0.51751E-02 2601 0.126E-01 0.189E+00
RMM: 4 -0.165040508436E+04 -0.19577E-01 -0.36701E-02 2501 0.103E-01 0.225E+00
RMM: 5 -0.165044663050E+04 -0.41546E-01 -0.23130E-02 2506 0.825E-02 0.223E+00
RMM: 6 -0.165025338148E+04 0.19325E+00 -0.12223E-02 2498 0.660E-02 0.385E-01
RMM: 7 -0.165025210602E+04 0.12755E-02 -0.52013E-03 2515 0.419E-02 0.288E-01
RMM: 8 -0.165025140572E+04 0.70029E-03 -0.16995E-03 2448 0.257E-02 0.217E-01
RMM: 9 -0.165025510988E+04 -0.37042E-02 -0.16935E-03 2567 0.212E-02 0.303E-01
RMM: 10 -0.165025094113E+04 0.41687E-02 -0.14230E-03 2589 0.201E-02 0.176E-01
RMM: 11 -0.165025017848E+04 0.76265E-03 -0.51119E-04 2452 0.147E-02 0.694E-02
RMM: 12 -0.165025012875E+04 0.49728E-04 -0.15043E-04 2302 0.827E-03 0.417E-02
RMM: 13 -0.165025009922E+04 0.29535E-04 -0.42872E-05 1748 0.420E-03 0.182E-02
RMM: 14 -0.165025009800E+04 0.12176E-05 -0.15052E-05 1433 0.236E-03
4215 T= 1412. E= -.14736890E+04 F= -.16502501E+04 E0= -.16502465E+04 EK= 0.52372E+02 SP= 0.12E+03 SK= 0.54E-02
Information: wavefunction orthogonal band 1200 0.8912
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165051738246E+04 -0.26728E+00 -0.13122E+00 2420 0.788E-01 0.525E-01
RMM: 2 -0.165056059060E+04 -0.43208E-01 -0.37479E-01 2935 0.311E-01 0.544E-01
RMM: 3 -0.165093797704E+04 -0.37739E+00 -0.63306E-02 2550 0.141E-01 0.324E+00
RMM: 4 -0.165064722041E+04 0.29076E+00 -0.31730E-02 2492 0.100E-01 0.111E+00
RMM: 5 -0.165066677966E+04 -0.19559E-01 -0.15255E-02 2567 0.682E-02 0.183E+00
RMM: 6 -0.165056121057E+04 0.10557E+00 -0.75758E-03 2468 0.498E-02 0.433E-01
RMM: 7 -0.165056014551E+04 0.10651E-02 -0.49776E-03 2532 0.391E-02 0.300E-01
RMM: 8 -0.165056358225E+04 -0.34367E-02 -0.29847E-03 2531 0.278E-02 0.472E-01
RMM: 9 -0.165055716469E+04 0.64176E-02 -0.16338E-03 2504 0.232E-02 0.180E-01
RMM: 10 -0.165055704796E+04 0.11674E-03 -0.88613E-04 2486 0.185E-02 0.148E-01
RMM: 11 -0.165055682701E+04 0.22094E-03 -0.48706E-04 2464 0.144E-02 0.929E-02
RMM: 12 -0.165055666204E+04 0.16497E-03 -0.17673E-04 2335 0.876E-03 0.422E-02
RMM: 13 -0.165055663609E+04 0.25949E-04 -0.63308E-05 2046 0.462E-03 0.290E-02
RMM: 14 -0.165055661283E+04 0.23260E-04 -0.20336E-05 1501 0.268E-03 0.175E-02
RMM: 15 -0.165055660825E+04 0.45762E-05 -0.75450E-06 1376 0.174E-03
4216 T= 1424. E= -.14736937E+04 F= -.16505566E+04 E0= -.16505443E+04 EK= 0.52828E+02 SP= 0.12E+03 SK= 0.14E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165041832259E+04 0.13829E+00 -0.13683E+00 2421 0.805E-01 0.534E-01
RMM: 2 -0.165054507427E+04 -0.12675E+00 -0.39386E-01 2918 0.320E-01 0.175E+00
RMM: 3 -0.165050882015E+04 0.36254E-01 -0.53630E-02 2600 0.132E-01 0.131E+00
RMM: 4 -0.165052878839E+04 -0.19968E-01 -0.21763E-02 2581 0.835E-02 0.137E+00
RMM: 5 -0.165048738995E+04 0.41398E-01 -0.85396E-03 2474 0.531E-02 0.769E-01
RMM: 6 -0.165046594976E+04 0.21440E-01 -0.54594E-03 2573 0.389E-02 0.429E-01
RMM: 7 -0.165046147025E+04 0.44795E-02 -0.31813E-03 2510 0.315E-02 0.308E-01
RMM: 8 -0.165046636614E+04 -0.48959E-02 -0.27120E-03 2585 0.271E-02 0.385E-01
RMM: 9 -0.165046039954E+04 0.59666E-02 -0.16919E-03 2557 0.216E-02 0.202E-01
RMM: 10 -0.165045918185E+04 0.12177E-02 -0.81981E-04 2477 0.185E-02 0.113E-01
RMM: 11 -0.165045909717E+04 0.84680E-04 -0.32120E-04 2416 0.123E-02 0.716E-02
RMM: 12 -0.165045901216E+04 0.85010E-04 -0.11055E-04 2263 0.677E-03 0.421E-02
RMM: 13 -0.165045897663E+04 0.35532E-04 -0.32497E-05 1675 0.371E-03 0.186E-02
RMM: 14 -0.165045897263E+04 0.40033E-05 -0.11919E-05 1383 0.205E-03
4217 T= 1428. E= -.14736830E+04 F= -.16504590E+04 E0= -.16504408E+04 EK= 0.52961E+02 SP= 0.12E+03 SK= 0.26E-01
Information: wavefunction orthogonal band 1204 0.8842
Information: wavefunction orthogonal band 1210 0.8521
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165001708201E+04 0.44189E+00 -0.13642E+00 2423 0.804E-01 0.506E-01
RMM: 2 -0.165017453083E+04 -0.15745E+00 -0.38328E-01 2910 0.318E-01 0.204E+00
RMM: 3 -0.165008855931E+04 0.85972E-01 -0.53818E-02 2596 0.133E-01 0.107E+00
RMM: 4 -0.165014050754E+04 -0.51948E-01 -0.22111E-02 2667 0.796E-02 0.116E+00
RMM: 5 -0.165008314450E+04 0.57363E-01 -0.79290E-03 2477 0.496E-02 0.931E-01
RMM: 6 -0.165005911239E+04 0.24032E-01 -0.55366E-03 2505 0.411E-02 0.339E-01
RMM: 7 -0.165005880179E+04 0.31059E-03 -0.31816E-03 2522 0.315E-02 0.294E-01
RMM: 8 -0.165006263718E+04 -0.38354E-02 -0.22536E-03 2542 0.261E-02 0.347E-01
RMM: 9 -0.165005969081E+04 0.29464E-02 -0.18888E-03 2581 0.220E-02 0.271E-01
RMM: 10 -0.165005702275E+04 0.26681E-02 -0.96558E-04 2523 0.179E-02 0.114E-01
RMM: 11 -0.165005676570E+04 0.25706E-03 -0.34724E-04 2433 0.122E-02 0.673E-02
RMM: 12 -0.165005667244E+04 0.93256E-04 -0.10243E-04 2254 0.685E-03 0.280E-02
RMM: 13 -0.165005667274E+04 -0.29820E-06 -0.36876E-05 1717 0.345E-03
4218 T= 1425. E= -.14736703E+04 F= -.16500567E+04 E0= -.16500337E+04 EK= 0.52856E+02 SP= 0.12E+03 SK= 0.40E-01
Information: wavefunction orthogonal band 1205 0.8780
Information: wavefunction orthogonal band 1207 0.8976
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164955616455E+04 0.50051E+00 -0.13584E+00 2422 0.805E-01 0.517E-01
RMM: 2 -0.164966930369E+04 -0.11314E+00 -0.38270E-01 2924 0.317E-01 0.165E+00
RMM: 3 -0.164964500667E+04 0.24297E-01 -0.51553E-02 2610 0.129E-01 0.129E+00
RMM: 4 -0.164966929567E+04 -0.24289E-01 -0.21395E-02 2612 0.804E-02 0.111E+00
RMM: 5 -0.164964193225E+04 0.27363E-01 -0.86715E-03 2491 0.515E-02 0.121E+00
RMM: 6 -0.164959859358E+04 0.43339E-01 -0.62710E-03 2510 0.444E-02 0.366E-01
RMM: 7 -0.164959908410E+04 -0.49052E-03 -0.30600E-03 2487 0.333E-02 0.360E-01
RMM: 8 -0.164960529963E+04 -0.62155E-02 -0.31710E-03 2597 0.292E-02 0.431E-01
RMM: 9 -0.164959807281E+04 0.72268E-02 -0.25430E-03 2604 0.257E-02 0.249E-01
RMM: 10 -0.164959623007E+04 0.18427E-02 -0.99452E-04 2484 0.192E-02 0.131E-01
RMM: 11 -0.164959584448E+04 0.38560E-03 -0.33553E-04 2420 0.123E-02 0.554E-02
RMM: 12 -0.164959578167E+04 0.62805E-04 -0.98434E-05 2248 0.660E-03 0.332E-02
RMM: 13 -0.164959576930E+04 0.12374E-04 -0.29586E-05 1657 0.335E-03 0.211E-02
RMM: 14 -0.164959576448E+04 0.48183E-05 -0.10607E-05 1387 0.198E-03
4219 T= 1422. E= -.14736578E+04 F= -.16495958E+04 E0= -.16495683E+04 EK= 0.52756E+02 SP= 0.12E+03 SK= 0.59E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164931874285E+04 0.27703E+00 -0.13565E+00 2420 0.801E-01 0.523E-01
RMM: 2 -0.164938572178E+04 -0.66979E-01 -0.38645E-01 2933 0.315E-01 0.101E+00
RMM: 3 -0.164947957184E+04 -0.93850E-01 -0.52158E-02 2600 0.130E-01 0.189E+00
RMM: 4 -0.164945999907E+04 0.19573E-01 -0.32853E-02 2610 0.916E-02 0.114E+00
RMM: 5 -0.164948576519E+04 -0.25766E-01 -0.14437E-02 2494 0.647E-02 0.196E+00
RMM: 6 -0.164936510632E+04 0.12066E+00 -0.11093E-02 2539 0.579E-02 0.526E-01
RMM: 7 -0.164936069296E+04 0.44134E-02 -0.44349E-03 2475 0.412E-02 0.278E-01
RMM: 8 -0.164937121079E+04 -0.10518E-01 -0.39008E-03 2564 0.313E-02 0.573E-01
RMM: 9 -0.164935950511E+04 0.11706E-01 -0.23310E-03 2541 0.263E-02 0.179E-01
RMM: 10 -0.164935924429E+04 0.26083E-03 -0.95648E-04 2459 0.202E-02 0.151E-01
RMM: 11 -0.164935894653E+04 0.29776E-03 -0.45011E-04 2432 0.142E-02 0.771E-02
RMM: 12 -0.164935884938E+04 0.97151E-04 -0.13499E-04 2317 0.797E-03 0.313E-02
RMM: 13 -0.164935883967E+04 0.97089E-05 -0.40546E-05 1730 0.386E-03
4220 T= 1427. E= -.14736529E+04 F= -.16493588E+04 E0= -.16493289E+04 EK= 0.52940E+02 SP= 0.12E+03 SK= 0.81E-01
Information: wavefunction orthogonal band 1209 0.8793
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164940834534E+04 -0.49496E-01 -0.13412E+00 2420 0.791E-01 0.539E-01
RMM: 2 -0.164944887416E+04 -0.40529E-01 -0.39155E-01 2952 0.312E-01 0.392E-01
RMM: 3 -0.164975360404E+04 -0.30473E+00 -0.69040E-02 2556 0.146E-01 0.298E+00
RMM: 4 -0.164957881545E+04 0.17479E+00 -0.31829E-02 2491 0.101E-01 0.194E+00
RMM: 5 -0.164946703992E+04 0.11178E+00 -0.14795E-02 2471 0.748E-02 0.731E-01
RMM: 6 -0.164948199256E+04 -0.14953E-01 -0.71209E-03 2603 0.422E-02 0.856E-01
RMM: 7 -0.164945237608E+04 0.29616E-01 -0.46637E-03 2525 0.373E-02 0.298E-01
RMM: 8 -0.164945963863E+04 -0.72626E-02 -0.35077E-03 2567 0.304E-02 0.453E-01
RMM: 9 -0.164945023086E+04 0.94078E-02 -0.18651E-03 2523 0.239E-02 0.186E-01
RMM: 10 -0.164944966302E+04 0.56784E-03 -0.92819E-04 2478 0.193E-02 0.136E-01
RMM: 11 -0.164944966909E+04 -0.60733E-05 -0.46282E-04 2448 0.144E-02 0.119E-01
RMM: 12 -0.164944940235E+04 0.26674E-03 -0.17536E-04 2301 0.906E-03 0.384E-02
RMM: 13 -0.164944939219E+04 0.10158E-04 -0.46792E-05 1823 0.432E-03 0.285E-02
RMM: 14 -0.164944937188E+04 0.20311E-04 -0.19075E-05 1487 0.249E-03 0.153E-02
RMM: 15 -0.164944936831E+04 0.35681E-05 -0.63461E-06 1340 0.155E-03
4221 T= 1442. E= -.14736718E+04 F= -.16494494E+04 E0= -.16494204E+04 EK= 0.53496E+02 SP= 0.12E+03 SK= 0.10E+00
Information: wavefunction orthogonal band 1197 0.8996
Information: wavefunction orthogonal band 1202 0.8786
Information: wavefunction orthogonal band 1210 0.8677
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164965705835E+04 -0.20769E+00 -0.13608E+00 2420 0.800E-01 0.547E-01
RMM: 2 -0.164975403573E+04 -0.96977E-01 -0.39192E-01 2926 0.314E-01 0.133E+00
RMM: 3 -0.164979676482E+04 -0.42729E-01 -0.55255E-02 2598 0.133E-01 0.179E+00
RMM: 4 -0.164984109125E+04 -0.44326E-01 -0.27987E-02 2547 0.930E-02 0.194E+00
RMM: 5 -0.164972543461E+04 0.11566E+00 -0.10989E-02 2482 0.610E-02 0.813E-01
RMM: 6 -0.164970760304E+04 0.17832E-01 -0.74132E-03 2541 0.466E-02 0.508E-01
RMM: 7 -0.164969925297E+04 0.83501E-02 -0.31841E-03 2475 0.330E-02 0.292E-01
RMM: 8 -0.164970029848E+04 -0.10455E-02 -0.14462E-03 2456 0.236E-02 0.246E-01
RMM: 9 -0.164970249114E+04 -0.21927E-02 -0.18606E-03 2633 0.217E-02 0.308E-01
RMM: 10 -0.164969856011E+04 0.39310E-02 -0.13396E-03 2585 0.205E-02 0.152E-01
RMM: 11 -0.164969804698E+04 0.51313E-03 -0.43496E-04 2437 0.139E-02 0.728E-02
RMM: 12 -0.164969796569E+04 0.81291E-04 -0.11873E-04 2290 0.730E-03 0.333E-02
RMM: 13 -0.164969794508E+04 0.20609E-04 -0.36397E-05 1688 0.368E-03 0.205E-02
RMM: 14 -0.164969793832E+04 0.67622E-05 -0.15309E-05 1435 0.227E-03
4222 T= 1463. E= -.14736891E+04 F= -.16496979E+04 E0= -.16496725E+04 EK= 0.54268E+02 SP= 0.12E+03 SK= 0.12E+00
Information: wavefunction orthogonal band 1204 0.8972
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164983152001E+04 -0.13357E+00 -0.13477E+00 2421 0.805E-01 0.585E-01
RMM: 2 -0.164991788707E+04 -0.86367E-01 -0.37316E-01 2917 0.312E-01 0.106E+00
RMM: 3 -0.165000525442E+04 -0.87367E-01 -0.55950E-02 2598 0.132E-01 0.190E+00
RMM: 4 -0.165008205477E+04 -0.76800E-01 -0.32651E-02 2500 0.101E-01 0.250E+00
RMM: 5 -0.164993483970E+04 0.14722E+00 -0.15464E-02 2472 0.725E-02 0.138E+00
RMM: 6 -0.164987302954E+04 0.61810E-01 -0.82136E-03 2492 0.546E-02 0.343E-01
RMM: 7 -0.164987262511E+04 0.40443E-03 -0.36902E-03 2505 0.356E-02 0.282E-01
RMM: 8 -0.164987601511E+04 -0.33900E-02 -0.27013E-03 2556 0.269E-02 0.315E-01
RMM: 9 -0.164987310795E+04 0.29072E-02 -0.18392E-03 2556 0.218E-02 0.255E-01
RMM: 10 -0.164987075830E+04 0.23496E-02 -0.10464E-03 2507 0.198E-02 0.132E-01
RMM: 11 -0.164987059104E+04 0.16727E-03 -0.43197E-04 2435 0.139E-02 0.756E-02
RMM: 12 -0.164987050127E+04 0.89765E-04 -0.12274E-04 2286 0.765E-03 0.359E-02
RMM: 13 -0.164987048336E+04 0.17916E-04 -0.38506E-05 1707 0.387E-03 0.217E-02
RMM: 14 -0.164987047863E+04 0.47269E-05 -0.14738E-05 1412 0.235E-03
4223 T= 1483. E= -.14736961E+04 F= -.16498705E+04 E0= -.16498497E+04 EK= 0.55015E+02 SP= 0.12E+03 SK= 0.13E+00
Information: wavefunction orthogonal band 1208 0.8801
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164977894625E+04 0.91537E-01 -0.13842E+00 2422 0.820E-01 0.583E-01
RMM: 2 -0.164984246356E+04 -0.63517E-01 -0.37473E-01 2910 0.315E-01 0.864E-01
RMM: 3 -0.165003211187E+04 -0.18965E+00 -0.60218E-02 2586 0.137E-01 0.231E+00
RMM: 4 -0.164994779104E+04 0.84321E-01 -0.25689E-02 2502 0.927E-02 0.197E+00
RMM: 5 -0.164983346677E+04 0.11432E+00 -0.10151E-02 2509 0.596E-02 0.658E-01
RMM: 6 -0.164982804261E+04 0.54242E-02 -0.76131E-03 2548 0.465E-02 0.507E-01
RMM: 7 -0.164982145503E+04 0.65876E-02 -0.35195E-03 2481 0.335E-02 0.354E-01
RMM: 8 -0.164982055171E+04 0.90332E-03 -0.18597E-03 2488 0.261E-02 0.248E-01
RMM: 9 -0.164982326217E+04 -0.27105E-02 -0.18948E-03 2585 0.230E-02 0.296E-01
RMM: 10 -0.164981944096E+04 0.38212E-02 -0.15313E-03 2586 0.207E-02 0.178E-01
RMM: 11 -0.164981844918E+04 0.99178E-03 -0.50486E-04 2443 0.151E-02 0.601E-02
RMM: 12 -0.164981839436E+04 0.54827E-04 -0.12850E-04 2289 0.778E-03 0.317E-02
RMM: 13 -0.164981837971E+04 0.14643E-04 -0.32759E-05 1650 0.365E-03 0.157E-02
RMM: 14 -0.164981837886E+04 0.84880E-06 -0.11453E-05 1405 0.203E-03
4224 T= 1498. E= -.14736958E+04 F= -.16498184E+04 E0= -.16498019E+04 EK= 0.55568E+02 SP= 0.12E+03 SK= 0.14E+00
Information: wavefunction orthogonal band 1208 0.8937
Information: wavefunction orthogonal band 1210 0.8947
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164950445629E+04 0.31392E+00 -0.14470E+00 2420 0.847E-01 0.600E-01
RMM: 2 -0.164956833802E+04 -0.63882E-01 -0.38633E-01 2913 0.321E-01 0.841E-01
RMM: 3 -0.164980998970E+04 -0.24165E+00 -0.62754E-02 2561 0.140E-01 0.260E+00
RMM: 4 -0.164960828219E+04 0.20171E+00 -0.31862E-02 2474 0.103E-01 0.106E+00
RMM: 5 -0.164965246674E+04 -0.44185E-01 -0.14925E-02 2586 0.663E-02 0.178E+00
RMM: 6 -0.164955007218E+04 0.10239E+00 -0.67964E-03 2464 0.473E-02 0.496E-01
RMM: 7 -0.164954643821E+04 0.36340E-02 -0.43824E-03 2520 0.385E-02 0.297E-01
RMM: 8 -0.164954556030E+04 0.87791E-03 -0.16917E-03 2442 0.260E-02 0.198E-01
RMM: 9 -0.164954897987E+04 -0.34196E-02 -0.14110E-03 2534 0.219E-02 0.270E-01
RMM: 10 -0.164954685783E+04 0.21220E-02 -0.16254E-03 2638 0.199E-02 0.226E-01
RMM: 11 -0.164954495988E+04 0.18980E-02 -0.73425E-04 2503 0.163E-02 0.703E-02
RMM: 12 -0.164954488737E+04 0.72509E-04 -0.18853E-04 2331 0.881E-03 0.417E-02
RMM: 13 -0.164954484685E+04 0.40522E-04 -0.54177E-05 1947 0.449E-03 0.286E-02
RMM: 14 -0.164954482628E+04 0.20570E-04 -0.19175E-05 1508 0.251E-03 0.173E-02
RMM: 15 -0.164954482255E+04 0.37265E-05 -0.75159E-06 1381 0.173E-03
4225 T= 1507. E= -.14736832E+04 F= -.16495448E+04 E0= -.16495312E+04 EK= 0.55918E+02 SP= 0.12E+03 SK= 0.13E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164917877353E+04 0.36605E+00 -0.15162E+00 2420 0.860E-01 0.628E-01
RMM: 2 -0.164924491000E+04 -0.66136E-01 -0.42257E-01 2924 0.329E-01 0.736E-01
RMM: 3 -0.164955878236E+04 -0.31387E+00 -0.68772E-02 2573 0.144E-01 0.274E+00
RMM: 4 -0.164930385007E+04 0.25493E+00 -0.39139E-02 2466 0.112E-01 0.118E+00
RMM: 5 -0.164937485186E+04 -0.71002E-01 -0.19453E-02 2547 0.767E-02 0.226E+00
RMM: 6 -0.164922937122E+04 0.14548E+00 -0.96885E-03 2472 0.568E-02 0.567E-01
RMM: 7 -0.164922480412E+04 0.45671E-02 -0.49870E-03 2503 0.426E-02 0.305E-01
RMM: 8 -0.164923086636E+04 -0.60622E-02 -0.30349E-03 2537 0.290E-02 0.413E-01
RMM: 9 -0.164922515614E+04 0.57102E-02 -0.21957E-03 2550 0.245E-02 0.263E-01
RMM: 10 -0.164922350738E+04 0.16488E-02 -0.13768E-03 2527 0.218E-02 0.171E-01
RMM: 11 -0.164922301255E+04 0.49484E-03 -0.58801E-04 2449 0.162E-02 0.829E-02
RMM: 12 -0.164922285809E+04 0.15445E-03 -0.19237E-04 2376 0.941E-03 0.456E-02
RMM: 13 -0.164922282238E+04 0.35715E-04 -0.50802E-05 1910 0.480E-03 0.221E-02
RMM: 14 -0.164922281998E+04 0.23978E-05 -0.20196E-05 1519 0.255E-03
4226 T= 1515. E= -.14736706E+04 F= -.16492228E+04 E0= -.16492101E+04 EK= 0.56217E+02 SP= 0.12E+03 SK= 0.13E+00
Information: wavefunction orthogonal band 1209 0.8670
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164902059829E+04 0.20222E+00 -0.14986E+00 2421 0.862E-01 0.643E-01
RMM: 2 -0.164910553700E+04 -0.84939E-01 -0.41736E-01 2920 0.326E-01 0.107E+00
RMM: 3 -0.164928125988E+04 -0.17572E+00 -0.63340E-02 2583 0.141E-01 0.264E+00
RMM: 4 -0.164918515642E+04 0.96103E-01 -0.41330E-02 2487 0.113E-01 0.146E+00
RMM: 5 -0.164911682372E+04 0.68333E-01 -0.16899E-02 2458 0.799E-02 0.114E+00
RMM: 6 -0.164907088250E+04 0.45941E-01 -0.63871E-03 2551 0.430E-02 0.461E-01
RMM: 7 -0.164907065799E+04 0.22452E-03 -0.46107E-03 2518 0.374E-02 0.417E-01
RMM: 8 -0.164907006653E+04 0.59146E-03 -0.34179E-03 2561 0.305E-02 0.427E-01
RMM: 9 -0.164906448211E+04 0.55844E-02 -0.19921E-03 2530 0.249E-02 0.185E-01
RMM: 10 -0.164906388002E+04 0.60210E-03 -0.94825E-04 2474 0.198E-02 0.135E-01
RMM: 11 -0.164906364984E+04 0.23018E-03 -0.40518E-04 2421 0.138E-02 0.570E-02
RMM: 12 -0.164906359302E+04 0.56818E-04 -0.10531E-04 2292 0.686E-03 0.271E-02
RMM: 13 -0.164906358355E+04 0.94666E-05 -0.37899E-05 1696 0.343E-03
4227 T= 1527. E= -.14736669E+04 F= -.16490636E+04 E0= -.16490512E+04 EK= 0.56659E+02 SP= 0.12E+03 SK= 0.12E+00
Information: wavefunction orthogonal band 1203 0.8942
Information: wavefunction orthogonal band 1210 0.8827
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164914500606E+04 -0.81413E-01 -0.15409E+00 2422 0.886E-01 0.651E-01
RMM: 2 -0.164958137729E+04 -0.43637E+00 -0.44565E-01 2884 0.335E-01 0.321E+00
RMM: 3 -0.164922706970E+04 0.35431E+00 -0.75269E-02 2523 0.157E-01 0.122E+00
RMM: 4 -0.164977014771E+04 -0.54308E+00 -0.69641E-02 2605 0.125E-01 0.342E+00
RMM: 5 -0.164926386292E+04 0.50628E+00 -0.36786E-02 2511 0.102E-01 0.136E+00
RMM: 6 -0.164919114019E+04 0.72723E-01 -0.14344E-02 2485 0.700E-02 0.417E-01
RMM: 7 -0.164919246818E+04 -0.13280E-02 -0.71365E-03 2580 0.435E-02 0.340E-01
RMM: 8 -0.164919375972E+04 -0.12915E-02 -0.31414E-03 2494 0.311E-02 0.308E-01
RMM: 9 -0.164919142749E+04 0.23322E-02 -0.20104E-03 2507 0.238E-02 0.267E-01
RMM: 10 -0.164918891083E+04 0.25167E-02 -0.11552E-03 2480 0.211E-02 0.133E-01
RMM: 11 -0.164918866508E+04 0.24575E-03 -0.42862E-04 2423 0.140E-02 0.666E-02
RMM: 12 -0.164918856031E+04 0.10477E-03 -0.13262E-04 2285 0.779E-03 0.356E-02
RMM: 13 -0.164918854116E+04 0.19151E-04 -0.54713E-05 1891 0.417E-03 0.200E-02
RMM: 14 -0.164918853759E+04 0.35651E-05 -0.18776E-05 1479 0.257E-03
4228 T= 1546. E= -.14736739E+04 F= -.16491885E+04 E0= -.16491787E+04 EK= 0.57355E+02 SP= 0.12E+03 SK= 0.11E+00
Information: wavefunction orthogonal band 1207 0.8727
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164950355615E+04 -0.31501E+00 -0.15886E+00 2421 0.898E-01 0.662E-01
RMM: 2 -0.164985733514E+04 -0.35378E+00 -0.46136E-01 2900 0.338E-01 0.284E+00
RMM: 3 -0.164959049170E+04 0.26684E+00 -0.72721E-02 2528 0.155E-01 0.123E+00
RMM: 4 -0.165025977169E+04 -0.66928E+00 -0.68817E-02 2561 0.130E-01 0.408E+00
RMM: 5 -0.164957052962E+04 0.68924E+00 -0.33957E-02 2496 0.103E-01 0.804E-01
RMM: 6 -0.164955659362E+04 0.13936E-01 -0.11170E-02 2502 0.634E-02 0.461E-01
RMM: 7 -0.164955411575E+04 0.24779E-02 -0.53949E-03 2519 0.396E-02 0.366E-01
RMM: 8 -0.164955054108E+04 0.35747E-02 -0.24065E-03 2466 0.292E-02 0.190E-01
RMM: 9 -0.164955100739E+04 -0.46631E-03 -0.12392E-03 2451 0.222E-02 0.195E-01
RMM: 10 -0.164955230355E+04 -0.12962E-02 -0.12179E-03 2577 0.188E-02 0.228E-01
RMM: 11 -0.164955023535E+04 0.20682E-02 -0.74907E-04 2537 0.146E-02 0.101E-01
RMM: 12 -0.164954980520E+04 0.43015E-03 -0.17829E-04 2302 0.881E-03 0.324E-02
RMM: 13 -0.164954980015E+04 0.50480E-05 -0.65471E-05 2084 0.441E-03
4229 T= 1570. E= -.14736968E+04 F= -.16495498E+04 E0= -.16495454E+04 EK= 0.58235E+02 SP= 0.12E+03 SK= 0.88E-01
Information: wavefunction orthogonal band 1209 0.8933
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164987108315E+04 -0.32128E+00 -0.15403E+00 2420 0.887E-01 0.692E-01
RMM: 2 -0.164997918105E+04 -0.10810E+00 -0.42938E-01 2914 0.329E-01 0.130E+00
RMM: 3 -0.165015598037E+04 -0.17680E+00 -0.69878E-02 2556 0.149E-01 0.256E+00
RMM: 4 -0.165017103425E+04 -0.15054E-01 -0.58171E-02 2509 0.129E-01 0.297E+00
RMM: 5 -0.165007751205E+04 0.93522E-01 -0.30034E-02 2507 0.966E-02 0.151E+00
RMM: 6 -0.164992266351E+04 0.15485E+00 -0.12904E-02 2489 0.653E-02 0.488E-01
RMM: 7 -0.164991764157E+04 0.50219E-02 -0.60566E-03 2509 0.446E-02 0.316E-01
RMM: 8 -0.164992007529E+04 -0.24337E-02 -0.26221E-03 2492 0.291E-02 0.351E-01
RMM: 9 -0.164991848570E+04 0.15896E-02 -0.19688E-03 2534 0.232E-02 0.294E-01
RMM: 10 -0.164991592939E+04 0.25563E-02 -0.12318E-03 2499 0.217E-02 0.139E-01
RMM: 11 -0.164991571499E+04 0.21439E-03 -0.52909E-04 2433 0.156E-02 0.730E-02
RMM: 12 -0.164991568254E+04 0.32459E-04 -0.19290E-04 2340 0.935E-03 0.520E-02
RMM: 13 -0.164991564477E+04 0.37765E-04 -0.75107E-05 2175 0.506E-03 0.307E-02
RMM: 14 -0.164991562190E+04 0.22867E-04 -0.28431E-05 1623 0.310E-03 0.200E-02
RMM: 15 -0.164991561536E+04 0.65396E-05 -0.11728E-05 1383 0.217E-03
4230 T= 1592. E= -.14737134E+04 F= -.16499156E+04 E0= -.16499190E+04 EK= 0.59067E+02 SP= 0.12E+03 SK= 0.63E-01
Information: wavefunction orthogonal band 1199 0.8961
Information: wavefunction orthogonal band 1204 0.8657
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165001287297E+04 -0.97251E-01 -0.15461E+00 2420 0.896E-01 0.666E-01
RMM: 2 -0.165006663749E+04 -0.53765E-01 -0.40994E-01 2924 0.329E-01 0.671E-01
RMM: 3 -0.165071406070E+04 -0.64742E+00 -0.87983E-02 2552 0.162E-01 0.414E+00
RMM: 4 -0.165020606880E+04 0.50799E+00 -0.42097E-02 2458 0.123E-01 0.223E+00
RMM: 5 -0.165008668141E+04 0.11939E+00 -0.16264E-02 2518 0.776E-02 0.733E-01
RMM: 6 -0.165006762602E+04 0.19055E-01 -0.91170E-03 2555 0.507E-02 0.494E-01
RMM: 7 -0.165005763734E+04 0.99887E-02 -0.39835E-03 2461 0.377E-02 0.320E-01
RMM: 8 -0.165005692109E+04 0.71625E-03 -0.16225E-03 2459 0.249E-02 0.226E-01
RMM: 9 -0.165005936892E+04 -0.24478E-02 -0.13472E-03 2513 0.212E-02 0.268E-01
RMM: 10 -0.165005995662E+04 -0.58770E-03 -0.20502E-03 2724 0.212E-02 0.298E-01
RMM: 11 -0.165005610041E+04 0.38562E-02 -0.10747E-03 2567 0.186E-02 0.852E-02
RMM: 12 -0.165005600464E+04 0.95773E-04 -0.26169E-04 2403 0.105E-02 0.478E-02
RMM: 13 -0.165005596332E+04 0.41322E-04 -0.82711E-05 2152 0.538E-03 0.301E-02
RMM: 14 -0.165005596189E+04 0.14344E-05 -0.27585E-05 1618 0.309E-03
4231 T= 1607. E= -.14737165E+04 F= -.16500560E+04 E0= -.16500663E+04 EK= 0.59603E+02 SP= 0.12E+03 SK= 0.39E-01
Information: wavefunction orthogonal band 1208 0.8992
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164984583429E+04 0.21013E+00 -0.15658E+00 2421 0.905E-01 0.668E-01
RMM: 2 -0.164990868896E+04 -0.62855E-01 -0.40940E-01 2910 0.330E-01 0.775E-01
RMM: 3 -0.165037104848E+04 -0.46236E+00 -0.79049E-02 2583 0.153E-01 0.361E+00
RMM: 4 -0.165001314871E+04 0.35790E+00 -0.41650E-02 2461 0.120E-01 0.169E+00
RMM: 5 -0.164997311519E+04 0.40034E-01 -0.17934E-02 2494 0.790E-02 0.140E+00
RMM: 6 -0.164989432187E+04 0.78793E-01 -0.95358E-03 2491 0.548E-02 0.452E-01
RMM: 7 -0.164989173914E+04 0.25827E-02 -0.45695E-03 2506 0.393E-02 0.320E-01
RMM: 8 -0.164989014225E+04 0.15969E-02 -0.19757E-03 2457 0.267E-02 0.205E-01
RMM: 9 -0.164989524500E+04 -0.51028E-02 -0.23004E-03 2608 0.236E-02 0.357E-01
RMM: 10 -0.164988957120E+04 0.56738E-02 -0.16092E-03 2583 0.215E-02 0.159E-01
RMM: 11 -0.164988903996E+04 0.53124E-03 -0.55478E-04 2448 0.156E-02 0.684E-02
RMM: 12 -0.164988899405E+04 0.45907E-04 -0.17355E-04 2353 0.870E-03 0.458E-02
RMM: 13 -0.164988896062E+04 0.33433E-04 -0.63803E-05 2044 0.465E-03 0.294E-02
RMM: 14 -0.164988894467E+04 0.15951E-04 -0.27022E-05 1595 0.304E-03 0.209E-02
RMM: 15 -0.164988893877E+04 0.59002E-05 -0.11438E-05 1387 0.212E-03
4232 T= 1610. E= -.14737057E+04 F= -.16498889E+04 E0= -.16499028E+04 EK= 0.59743E+02 SP= 0.12E+03 SK= 0.19E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164944886711E+04 0.44008E+00 -0.16356E+00 2422 0.909E-01 0.643E-01
RMM: 2 -0.164950477467E+04 -0.55908E-01 -0.45365E-01 2916 0.338E-01 0.640E-01
RMM: 3 -0.165010092179E+04 -0.59615E+00 -0.86361E-02 2551 0.162E-01 0.406E+00
RMM: 4 -0.164957864146E+04 0.52228E+00 -0.33853E-02 2459 0.113E-01 0.150E+00
RMM: 5 -0.164951872597E+04 0.59915E-01 -0.13858E-02 2554 0.687E-02 0.760E-01
RMM: 6 -0.164950562306E+04 0.13103E-01 -0.81958E-03 2540 0.486E-02 0.429E-01
RMM: 7 -0.164950261688E+04 0.30062E-02 -0.39687E-03 2497 0.340E-02 0.425E-01
RMM: 8 -0.164949825255E+04 0.43643E-02 -0.17688E-03 2458 0.260E-02 0.236E-01
RMM: 9 -0.164950186254E+04 -0.36100E-02 -0.18928E-03 2589 0.229E-02 0.320E-01
RMM: 10 -0.164949818676E+04 0.36758E-02 -0.16635E-03 2606 0.217E-02 0.181E-01
RMM: 11 -0.164949707539E+04 0.11114E-02 -0.57828E-04 2452 0.161E-02 0.522E-02
RMM: 12 -0.164949707445E+04 0.94186E-06 -0.14220E-04 2354 0.790E-03 0.404E-02
RMM: 13 -0.164949702881E+04 0.45632E-04 -0.53122E-05 1904 0.408E-03 0.255E-02
RMM: 14 -0.164949701553E+04 0.13285E-04 -0.18262E-05 1464 0.259E-03 0.168E-02
RMM: 15 -0.164949701251E+04 0.30166E-05 -0.83396E-06 1380 0.181E-03
4233 T= 1605. E= -.14736942E+04 F= -.16494970E+04 E0= -.16495092E+04 EK= 0.59551E+02 SP= 0.12E+03 SK= 0.59E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164894651339E+04 0.55050E+00 -0.16467E+00 2423 0.895E-01 0.642E-01
RMM: 2 -0.164910396823E+04 -0.15745E+00 -0.50308E-01 2932 0.344E-01 0.170E+00
RMM: 3 -0.164908967117E+04 0.14297E-01 -0.67444E-02 2575 0.148E-01 0.174E+00
RMM: 4 -0.164974802112E+04 -0.65835E+00 -0.64254E-02 2530 0.127E-01 0.412E+00
RMM: 5 -0.164901988511E+04 0.72814E+00 -0.31593E-02 2495 0.103E-01 0.703E-01
RMM: 6 -0.164900510350E+04 0.14782E-01 -0.10856E-02 2511 0.632E-02 0.425E-01
RMM: 7 -0.164900262771E+04 0.24758E-02 -0.45056E-03 2507 0.381E-02 0.352E-01
RMM: 8 -0.164900454217E+04 -0.19145E-02 -0.27291E-03 2492 0.287E-02 0.359E-01
RMM: 9 -0.164899960059E+04 0.49416E-02 -0.14669E-03 2494 0.220E-02 0.170E-01
RMM: 10 -0.164899942092E+04 0.17968E-03 -0.76259E-04 2460 0.175E-02 0.110E-01
RMM: 11 -0.164899932345E+04 0.97463E-04 -0.40766E-04 2464 0.126E-02 0.929E-02
RMM: 12 -0.164899901735E+04 0.30610E-03 -0.13190E-04 2289 0.741E-03 0.362E-02
RMM: 13 -0.164899900005E+04 0.17306E-04 -0.50253E-05 1801 0.407E-03 0.213E-02
RMM: 14 -0.164899899676E+04 0.32923E-05 -0.18261E-05 1488 0.256E-03
4234 T= 1594. E= -.14736902E+04 F= -.16489990E+04 E0= -.16490053E+04 EK= 0.59141E+02 SP= 0.12E+03 SK= 0.47E-03
Information: wavefunction orthogonal band 1209 0.8247
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164839587710E+04 0.60312E+00 -0.15420E+00 2421 0.867E-01 0.625E-01
RMM: 2 -0.164850841723E+04 -0.11254E+00 -0.46574E-01 2927 0.331E-01 0.145E+00
RMM: 3 -0.164857552077E+04 -0.67104E-01 -0.62616E-02 2568 0.143E-01 0.203E+00
RMM: 4 -0.164898482063E+04 -0.40930E+00 -0.55507E-02 2489 0.124E-01 0.379E+00
RMM: 5 -0.164847746148E+04 0.50736E+00 -0.26837E-02 2499 0.959E-02 0.691E-01
RMM: 6 -0.164845306983E+04 0.24392E-01 -0.10224E-02 2494 0.605E-02 0.468E-01
RMM: 7 -0.164844792964E+04 0.51402E-02 -0.55971E-03 2516 0.412E-02 0.348E-01
RMM: 8 -0.164844628792E+04 0.16417E-02 -0.18033E-03 2432 0.271E-02 0.225E-01
RMM: 9 -0.164844871696E+04 -0.24290E-02 -0.17050E-03 2555 0.206E-02 0.308E-01
RMM: 10 -0.164844488625E+04 0.38307E-02 -0.13040E-03 2558 0.203E-02 0.133E-01
RMM: 11 -0.164844447840E+04 0.40784E-03 -0.48354E-04 2449 0.143E-02 0.680E-02
RMM: 12 -0.164844441391E+04 0.64488E-04 -0.13324E-04 2292 0.784E-03 0.350E-02
RMM: 13 -0.164844439699E+04 0.16928E-04 -0.44404E-05 1745 0.395E-03 0.225E-02
RMM: 14 -0.164844439263E+04 0.43558E-05 -0.15580E-05 1434 0.242E-03
4235 T= 1579. E= -.14736907E+04 F= -.16484444E+04 E0= -.16484429E+04 EK= 0.58579E+02 SP= 0.12E+03 SK= 0.68E-03
Information: wavefunction orthogonal band 1205 0.8997
Information: wavefunction orthogonal band 1210 0.8507
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164775410257E+04 0.69029E+00 -0.14094E+00 2420 0.838E-01 0.592E-01
RMM: 2 -0.164785631560E+04 -0.10221E+00 -0.40077E-01 2922 0.315E-01 0.128E+00
RMM: 3 -0.164792569632E+04 -0.69381E-01 -0.56824E-02 2592 0.134E-01 0.210E+00
RMM: 4 -0.164805582927E+04 -0.13013E+00 -0.42435E-02 2518 0.108E-01 0.215E+00
RMM: 5 -0.164790402768E+04 0.15180E+00 -0.22472E-02 2498 0.828E-02 0.160E+00
RMM: 6 -0.164779867967E+04 0.10535E+00 -0.11357E-02 2490 0.620E-02 0.366E-01
RMM: 7 -0.164780125170E+04 -0.25720E-02 -0.64578E-03 2587 0.405E-02 0.363E-01
RMM: 8 -0.164780459490E+04 -0.33432E-02 -0.35005E-03 2516 0.306E-02 0.441E-01
RMM: 9 -0.164779678575E+04 0.78092E-02 -0.17995E-03 2495 0.242E-02 0.213E-01
RMM: 10 -0.164779652566E+04 0.26009E-03 -0.10456E-03 2493 0.199E-02 0.153E-01
RMM: 11 -0.164779606444E+04 0.46122E-03 -0.44498E-04 2425 0.142E-02 0.654E-02
RMM: 12 -0.164779599874E+04 0.65706E-04 -0.12470E-04 2308 0.772E-03 0.316E-02
RMM: 13 -0.164779598971E+04 0.90322E-05 -0.50851E-05 1835 0.401E-03
4236 T= 1559. E= -.14736867E+04 F= -.16477960E+04 E0= -.16477852E+04 EK= 0.57852E+02 SP= 0.12E+03 SK= 0.41E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164695211550E+04 0.84388E+00 -0.13904E+00 2420 0.830E-01 0.589E-01
RMM: 2 -0.164707331341E+04 -0.12120E+00 -0.39118E-01 2919 0.315E-01 0.165E+00
RMM: 3 -0.164707716737E+04 -0.38540E-02 -0.55684E-02 2610 0.134E-01 0.169E+00
RMM: 4 -0.164703474575E+04 0.42422E-01 -0.29737E-02 2624 0.898E-02 0.796E-01
RMM: 5 -0.164709231066E+04 -0.57565E-01 -0.13756E-02 2519 0.607E-02 0.146E+00
RMM: 6 -0.164700354558E+04 0.88765E-01 -0.82181E-03 2506 0.491E-02 0.648E-01
RMM: 7 -0.164699490427E+04 0.86413E-02 -0.41404E-03 2493 0.384E-02 0.318E-01
RMM: 8 -0.164699895191E+04 -0.40476E-02 -0.30980E-03 2565 0.291E-02 0.391E-01
RMM: 9 -0.164699703214E+04 0.19198E-02 -0.27973E-03 2625 0.267E-02 0.331E-01
RMM: 10 -0.164699302634E+04 0.40058E-02 -0.14482E-03 2527 0.221E-02 0.151E-01
RMM: 11 -0.164699277812E+04 0.24822E-03 -0.61735E-04 2454 0.160E-02 0.976E-02
RMM: 12 -0.164699259094E+04 0.18718E-03 -0.17513E-04 2334 0.919E-03 0.311E-02
RMM: 13 -0.164699258735E+04 0.35899E-05 -0.49552E-05 1902 0.431E-03
4237 T= 1534. E= -.14736787E+04 F= -.16469926E+04 E0= -.16469739E+04 EK= 0.56918E+02 SP= 0.12E+03 SK= 0.82E-02
Information: wavefunction orthogonal band 1208 0.8815
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164600995377E+04 0.98264E+00 -0.13603E+00 2421 0.824E-01 0.596E-01
RMM: 2 -0.164621811485E+04 -0.20816E+00 -0.38316E-01 2908 0.314E-01 0.235E+00
RMM: 3 -0.164609184025E+04 0.12627E+00 -0.57222E-02 2586 0.137E-01 0.127E+00
RMM: 4 -0.164639666062E+04 -0.30482E+00 -0.38164E-02 2533 0.104E-01 0.276E+00
RMM: 5 -0.164605855329E+04 0.33811E+00 -0.17483E-02 2476 0.763E-02 0.614E-01
RMM: 6 -0.164605954332E+04 -0.99003E-03 -0.89902E-03 2547 0.528E-02 0.456E-01
RMM: 7 -0.164605185499E+04 0.76883E-02 -0.35762E-03 2481 0.328E-02 0.385E-01
RMM: 8 -0.164604968479E+04 0.21702E-02 -0.22630E-03 2511 0.278E-02 0.260E-01
RMM: 9 -0.164605306972E+04 -0.33849E-02 -0.21546E-03 2604 0.239E-02 0.314E-01
RMM: 10 -0.164604920066E+04 0.38691E-02 -0.15079E-03 2599 0.198E-02 0.193E-01
RMM: 11 -0.164604816925E+04 0.10314E-02 -0.50644E-04 2452 0.147E-02 0.718E-02
RMM: 12 -0.164604812508E+04 0.44173E-04 -0.17263E-04 2336 0.831E-03 0.490E-02
RMM: 13 -0.164604806444E+04 0.60644E-04 -0.53832E-05 1955 0.463E-03 0.236E-02
RMM: 14 -0.164604805741E+04 0.70276E-05 -0.19439E-05 1493 0.259E-03
4238 T= 1505. E= -.14736623E+04 F= -.16460481E+04 E0= -.16460258E+04 EK= 0.55823E+02 SP= 0.12E+03 SK= 0.10E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164505090861E+04 0.99716E+00 -0.13618E+00 2420 0.816E-01 0.594E-01
RMM: 2 -0.164527756254E+04 -0.22665E+00 -0.39702E-01 2910 0.315E-01 0.230E+00
RMM: 3 -0.164513811503E+04 0.13945E+00 -0.57135E-02 2570 0.137E-01 0.137E+00
RMM: 4 -0.164536393569E+04 -0.22582E+00 -0.46600E-02 2578 0.107E-01 0.221E+00
RMM: 5 -0.164520500605E+04 0.15893E+00 -0.24015E-02 2505 0.823E-02 0.167E+00
RMM: 6 -0.164509366723E+04 0.11134E+00 -0.11890E-02 2496 0.627E-02 0.426E-01
RMM: 7 -0.164509298707E+04 0.68016E-03 -0.58667E-03 2551 0.413E-02 0.304E-01
RMM: 8 -0.164509571386E+04 -0.27268E-02 -0.27311E-03 2492 0.291E-02 0.345E-01
RMM: 9 -0.164509345483E+04 0.22590E-02 -0.20237E-03 2538 0.237E-02 0.277E-01
RMM: 10 -0.164509055657E+04 0.28983E-02 -0.11130E-03 2491 0.208E-02 0.110E-01
RMM: 11 -0.164509049889E+04 0.57685E-04 -0.39076E-04 2416 0.133E-02 0.831E-02
RMM: 12 -0.164509040258E+04 0.96304E-04 -0.14215E-04 2307 0.764E-03 0.460E-02
RMM: 13 -0.164509037018E+04 0.32403E-04 -0.53957E-05 1924 0.447E-03 0.254E-02
RMM: 14 -0.164509035959E+04 0.10590E-04 -0.23220E-05 1549 0.280E-03 0.155E-02
RMM: 15 -0.164509035684E+04 0.27551E-05 -0.94317E-06 1377 0.182E-03
4239 T= 1475. E= -.14736439E+04 F= -.16450904E+04 E0= -.16450676E+04 EK= 0.54715E+02 SP= 0.12E+03 SK= 0.91E-02
Information: wavefunction orthogonal band 1210 0.8729
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164420905212E+04 0.88131E+00 -0.13403E+00 2421 0.799E-01 0.582E-01
RMM: 2 -0.164424747777E+04 -0.38426E-01 -0.39549E-01 2944 0.309E-01 0.325E-01
RMM: 3 -0.164452983397E+04 -0.28236E+00 -0.66201E-02 2571 0.141E-01 0.230E+00
RMM: 4 -0.164431195183E+04 0.21788E+00 -0.24099E-02 2468 0.896E-02 0.140E+00
RMM: 5 -0.164425597425E+04 0.55978E-01 -0.12589E-02 2499 0.646E-02 0.589E-01
RMM: 6 -0.164431891264E+04 -0.62938E-01 -0.73805E-03 2594 0.427E-02 0.140E+00
RMM: 7 -0.164425290830E+04 0.66004E-01 -0.39665E-03 2491 0.352E-02 0.336E-01
RMM: 8 -0.164425613344E+04 -0.32251E-02 -0.26192E-03 2526 0.296E-02 0.376E-01
RMM: 9 -0.164425257111E+04 0.35623E-02 -0.19712E-03 2565 0.222E-02 0.244E-01
RMM: 10 -0.164425064163E+04 0.19295E-02 -0.11382E-03 2530 0.195E-02 0.161E-01
RMM: 11 -0.164425027585E+04 0.36578E-03 -0.50993E-04 2448 0.152E-02 0.968E-02
RMM: 12 -0.164425015185E+04 0.12400E-03 -0.19619E-04 2304 0.937E-03 0.565E-02
RMM: 13 -0.164425012265E+04 0.29206E-04 -0.56944E-05 2036 0.511E-03 0.299E-02
RMM: 14 -0.164425010758E+04 0.15066E-04 -0.21475E-05 1533 0.268E-03 0.184E-02
RMM: 15 -0.164425010199E+04 0.55884E-05 -0.75360E-06 1361 0.167E-03
4240 T= 1449. E= -.14736316E+04 F= -.16442501E+04 E0= -.16442284E+04 EK= 0.53744E+02 SP= 0.12E+03 SK= 0.55E-02
Information: wavefunction orthogonal band 1205 0.8896
Information: wavefunction orthogonal band 1207 0.8939
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164352199356E+04 0.72811E+00 -0.12723E+00 2420 0.790E-01 0.566E-01
RMM: 2 -0.164356590634E+04 -0.43913E-01 -0.36092E-01 2940 0.302E-01 0.689E-01
RMM: 3 -0.164399569113E+04 -0.42978E+00 -0.63011E-02 2555 0.141E-01 0.380E+00
RMM: 4 -0.164368011015E+04 0.31558E+00 -0.40676E-02 2557 0.106E-01 0.139E+00
RMM: 5 -0.164358897679E+04 0.91133E-01 -0.14522E-02 2481 0.736E-02 0.882E-01
RMM: 6 -0.164357083464E+04 0.18142E-01 -0.58166E-03 2550 0.402E-02 0.549E-01
RMM: 7 -0.164356601728E+04 0.48174E-02 -0.50021E-03 2584 0.359E-02 0.411E-01
RMM: 8 -0.164356401727E+04 0.20000E-02 -0.29130E-03 2550 0.278E-02 0.369E-01
RMM: 9 -0.164356001089E+04 0.40064E-02 -0.15976E-03 2518 0.227E-02 0.195E-01
RMM: 10 -0.164355948764E+04 0.52325E-03 -0.91891E-04 2487 0.187E-02 0.150E-01
RMM: 11 -0.164355927648E+04 0.21117E-03 -0.47144E-04 2448 0.144E-02 0.101E-01
RMM: 12 -0.164355912672E+04 0.14976E-03 -0.18607E-04 2301 0.929E-03 0.480E-02
RMM: 13 -0.164355910041E+04 0.26307E-04 -0.48919E-05 1852 0.470E-03 0.268E-02
RMM: 14 -0.164355909443E+04 0.59821E-05 -0.17345E-05 1458 0.259E-03
4241 T= 1428. E= -.14736293E+04 F= -.16435591E+04 E0= -.16435381E+04 EK= 0.52959E+02 SP= 0.12E+03 SK= 0.16E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164291896333E+04 0.64014E+00 -0.12532E+00 2421 0.788E-01 0.567E-01
RMM: 2 -0.164300582774E+04 -0.86864E-01 -0.35179E-01 2922 0.301E-01 0.131E+00
RMM: 3 -0.164308383902E+04 -0.78011E-01 -0.50306E-02 2581 0.128E-01 0.206E+00
RMM: 4 -0.164303586245E+04 0.47977E-01 -0.34920E-02 2545 0.986E-02 0.146E+00
RMM: 5 -0.164297184510E+04 0.64017E-01 -0.14132E-02 2458 0.716E-02 0.703E-01
RMM: 6 -0.164297717302E+04 -0.53279E-02 -0.61332E-03 2604 0.385E-02 0.675E-01
RMM: 7 -0.164295978730E+04 0.17386E-01 -0.37589E-03 2508 0.331E-02 0.331E-01
RMM: 8 -0.164296335424E+04 -0.35669E-02 -0.34835E-03 2591 0.295E-02 0.442E-01
RMM: 9 -0.164295545868E+04 0.78956E-02 -0.18860E-03 2533 0.241E-02 0.166E-01
RMM: 10 -0.164295525343E+04 0.20525E-03 -0.89086E-04 2482 0.185E-02 0.144E-01
RMM: 11 -0.164295495926E+04 0.29417E-03 -0.40710E-04 2434 0.136E-02 0.751E-02
RMM: 12 -0.164295488522E+04 0.74044E-04 -0.13591E-04 2284 0.792E-03 0.444E-02
RMM: 13 -0.164295486318E+04 0.22035E-04 -0.38888E-05 1733 0.412E-03 0.238E-02
RMM: 14 -0.164295485680E+04 0.63804E-05 -0.17418E-05 1467 0.240E-03
4242 T= 1410. E= -.14736283E+04 F= -.16429549E+04 E0= -.16429327E+04 EK= 0.52324E+02 SP= 0.12E+03 SK= 0.21E-04
Information: wavefunction orthogonal band 1209 0.8899
Information: wavefunction orthogonal band 1210 0.8589
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164230108393E+04 0.65378E+00 -0.12306E+00 2422 0.781E-01 0.549E-01
RMM: 2 -0.164266970523E+04 -0.36862E+00 -0.35249E-01 2884 0.305E-01 0.323E+00
RMM: 3 -0.164235070111E+04 0.31900E+00 -0.57352E-02 2540 0.138E-01 0.895E-01
RMM: 4 -0.164260409595E+04 -0.25339E+00 -0.40029E-02 2565 0.104E-01 0.255E+00
RMM: 5 -0.164238067150E+04 0.22342E+00 -0.18249E-02 2481 0.741E-02 0.904E-01
RMM: 6 -0.164233900040E+04 0.41671E-01 -0.76548E-03 2497 0.505E-02 0.354E-01
RMM: 7 -0.164233892555E+04 0.74851E-04 -0.39722E-03 2503 0.355E-02 0.376E-01
RMM: 8 -0.164234031255E+04 -0.13870E-02 -0.25831E-03 2510 0.289E-02 0.347E-01
RMM: 9 -0.164233818072E+04 0.21318E-02 -0.19738E-03 2579 0.219E-02 0.214E-01
RMM: 10 -0.164233609453E+04 0.20862E-02 -0.11059E-03 2536 0.183E-02 0.137E-01
RMM: 11 -0.164233560991E+04 0.48462E-03 -0.38496E-04 2423 0.128E-02 0.685E-02
RMM: 12 -0.164233554055E+04 0.69364E-04 -0.11935E-04 2272 0.728E-03 0.359E-02
RMM: 13 -0.164233552101E+04 0.19540E-04 -0.42258E-05 1746 0.379E-03 0.179E-02
RMM: 14 -0.164233551760E+04 0.34113E-05 -0.16404E-05 1421 0.237E-03
4243 T= 1395. E= -.14736267E+04 F= -.16423355E+04 E0= -.16423104E+04 EK= 0.51752E+02 SP= 0.12E+03 SK= 0.34E-02
Information: wavefunction orthogonal band 1208 0.8821
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164162165012E+04 0.71387E+00 -0.12262E+00 2421 0.781E-01 0.544E-01
RMM: 2 -0.164174674678E+04 -0.12510E+00 -0.32479E-01 2892 0.302E-01 0.143E+00
RMM: 3 -0.164174426414E+04 0.24826E-02 -0.49987E-02 2621 0.125E-01 0.184E+00
RMM: 4 -0.164178953661E+04 -0.45272E-01 -0.40002E-02 2539 0.103E-01 0.186E+00
RMM: 5 -0.164188492111E+04 -0.95384E-01 -0.27482E-02 2538 0.849E-02 0.216E+00
RMM: 6 -0.164166454004E+04 0.22038E+00 -0.14416E-02 2512 0.675E-02 0.542E-01
RMM: 7 -0.164165661283E+04 0.79272E-02 -0.52427E-03 2500 0.427E-02 0.303E-01
RMM: 8 -0.164166478868E+04 -0.81758E-02 -0.44894E-03 2585 0.313E-02 0.493E-01
RMM: 9 -0.164165478911E+04 0.99996E-02 -0.23864E-03 2532 0.270E-02 0.179E-01
RMM: 10 -0.164165453257E+04 0.25654E-03 -0.10452E-03 2484 0.201E-02 0.146E-01
RMM: 11 -0.164165421242E+04 0.32015E-03 -0.47930E-04 2447 0.145E-02 0.794E-02
RMM: 12 -0.164165410689E+04 0.10552E-03 -0.16135E-04 2327 0.856E-03 0.391E-02
RMM: 13 -0.164165408287E+04 0.24020E-04 -0.56451E-05 1901 0.464E-03 0.200E-02
RMM: 14 -0.164165408339E+04 -0.51408E-06 -0.17958E-05 1461 0.257E-03
4244 T= 1380. E= -.14736232E+04 F= -.16416541E+04 E0= -.16416265E+04 EK= 0.51208E+02 SP= 0.12E+03 SK= 0.14E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164098947418E+04 0.66461E+00 -0.12875E+00 2422 0.803E-01 0.516E-01
RMM: 2 -0.164101931611E+04 -0.29842E-01 -0.32191E-01 2902 0.305E-01 0.314E-01
RMM: 3 -0.164104270964E+04 -0.23394E-01 -0.46455E-02 2694 0.123E-01 0.846E-01
RMM: 4 -0.164112060694E+04 -0.77897E-01 -0.15700E-02 2577 0.690E-02 0.170E+00
RMM: 5 -0.164103233070E+04 0.88276E-01 -0.70286E-03 2500 0.488E-02 0.671E-01
RMM: 6 -0.164105143793E+04 -0.19107E-01 -0.46918E-03 2517 0.381E-02 0.777E-01
RMM: 7 -0.164102832692E+04 0.23111E-01 -0.28203E-03 2538 0.277E-02 0.372E-01
RMM: 8 -0.164102354754E+04 0.47794E-02 -0.11835E-03 2462 0.219E-02 0.184E-01
RMM: 9 -0.164102803154E+04 -0.44840E-02 -0.17802E-03 2682 0.220E-02 0.314E-01
RMM: 10 -0.164102512006E+04 0.29115E-02 -0.19669E-03 2713 0.206E-02 0.203E-01
RMM: 11 -0.164102317844E+04 0.19416E-02 -0.74076E-04 2535 0.155E-02 0.803E-02
RMM: 12 -0.164102305911E+04 0.11933E-03 -0.17488E-04 2344 0.856E-03 0.449E-02
RMM: 13 -0.164102301530E+04 0.43802E-04 -0.50926E-05 1879 0.430E-03 0.289E-02
RMM: 14 -0.164102300060E+04 0.14703E-04 -0.17255E-05 1456 0.256E-03 0.178E-02
RMM: 15 -0.164102299799E+04 0.26080E-05 -0.60395E-06 1368 0.155E-03
4245 T= 1370. E= -.14736038E+04 F= -.16410230E+04 E0= -.16409958E+04 EK= 0.50829E+02 SP= 0.12E+03 SK= 0.36E-01
Information: wavefunction orthogonal band 1210 0.8966
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164065807627E+04 0.36492E+00 -0.13231E+00 2422 0.816E-01 0.565E-01
RMM: 2 -0.164071528355E+04 -0.57207E-01 -0.34625E-01 2905 0.307E-01 0.936E-01
RMM: 3 -0.164088693478E+04 -0.17165E+00 -0.54982E-02 2599 0.132E-01 0.253E+00
RMM: 4 -0.164091874173E+04 -0.31807E-01 -0.33756E-02 2505 0.102E-01 0.236E+00
RMM: 5 -0.164072294583E+04 0.19580E+00 -0.14770E-02 2481 0.719E-02 0.722E-01
RMM: 6 -0.164070535595E+04 0.17590E-01 -0.89770E-03 2545 0.512E-02 0.491E-01
RMM: 7 -0.164069586250E+04 0.94934E-02 -0.34953E-03 2468 0.343E-02 0.319E-01
RMM: 8 -0.164069556266E+04 0.29985E-03 -0.13839E-03 2436 0.240E-02 0.212E-01
RMM: 9 -0.164070101156E+04 -0.54489E-02 -0.18206E-03 2614 0.213E-02 0.344E-01
RMM: 10 -0.164069533187E+04 0.56797E-02 -0.16988E-03 2644 0.217E-02 0.205E-01
RMM: 11 -0.164069437259E+04 0.95929E-03 -0.58538E-04 2477 0.152E-02 0.847E-02
RMM: 12 -0.164069423022E+04 0.14237E-03 -0.16028E-04 2292 0.835E-03 0.425E-02
RMM: 13 -0.164069419501E+04 0.35211E-04 -0.41890E-05 1732 0.412E-03 0.170E-02
RMM: 14 -0.164069419404E+04 0.96792E-06 -0.15953E-05 1454 0.226E-03
4246 T= 1371. E= -.14735913E+04 F= -.16406942E+04 E0= -.16406714E+04 EK= 0.50854E+02 SP= 0.12E+03 SK= 0.68E-01
Information: wavefunction orthogonal band 1206 0.8966
Information: wavefunction orthogonal band 1207 0.8810
Information: wavefunction orthogonal band 1209 0.8730
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164076799347E+04 -0.73798E-01 -0.11921E+00 2420 0.781E-01 0.548E-01
RMM: 2 -0.164082997791E+04 -0.61984E-01 -0.31099E-01 2914 0.289E-01 0.101E+00
RMM: 3 -0.164093892017E+04 -0.10894E+00 -0.48348E-02 2588 0.124E-01 0.211E+00
RMM: 4 -0.164123763275E+04 -0.29871E+00 -0.36353E-02 2552 0.980E-02 0.296E+00
RMM: 5 -0.164081131029E+04 0.42632E+00 -0.18239E-02 2484 0.778E-02 0.580E-01
RMM: 6 -0.164080743907E+04 0.38712E-02 -0.88105E-03 2553 0.505E-02 0.456E-01
RMM: 7 -0.164080417196E+04 0.32671E-02 -0.32083E-03 2469 0.337E-02 0.329E-01
RMM: 8 -0.164080792058E+04 -0.37486E-02 -0.27869E-03 2551 0.275E-02 0.375E-01
RMM: 9 -0.164080153481E+04 0.63858E-02 -0.15006E-03 2513 0.210E-02 0.180E-01
RMM: 10 -0.164080094954E+04 0.58527E-03 -0.91988E-04 2522 0.180E-02 0.121E-01
RMM: 11 -0.164080064102E+04 0.30852E-03 -0.39318E-04 2458 0.127E-02 0.827E-02
RMM: 12 -0.164080052342E+04 0.11760E-03 -0.12725E-04 2275 0.766E-03 0.376E-02
RMM: 13 -0.164080050480E+04 0.18616E-04 -0.38117E-05 1691 0.383E-03 0.223E-02
RMM: 14 -0.164080049714E+04 0.76577E-05 -0.13572E-05 1404 0.226E-03
4247 T= 1386. E= -.14735971E+04 F= -.16408005E+04 E0= -.16407854E+04 EK= 0.51406E+02 SP= 0.12E+03 SK= 0.11E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164122930990E+04 -0.42881E+00 -0.12054E+00 2420 0.782E-01 0.584E-01
RMM: 2 -0.164127985217E+04 -0.50542E-01 -0.31776E-01 2919 0.290E-01 0.813E-01
RMM: 3 -0.164152782329E+04 -0.24797E+00 -0.53877E-02 2570 0.129E-01 0.296E+00
RMM: 4 -0.164145076155E+04 0.77062E-01 -0.26295E-02 2476 0.961E-02 0.209E+00
RMM: 5 -0.164127553827E+04 0.17522E+00 -0.11281E-02 2474 0.654E-02 0.553E-01
RMM: 6 -0.164127017863E+04 0.53596E-02 -0.65699E-03 2511 0.466E-02 0.414E-01
RMM: 7 -0.164127025293E+04 -0.74301E-04 -0.45877E-03 2579 0.328E-02 0.360E-01
RMM: 8 -0.164126314920E+04 0.71037E-02 -0.19484E-03 2502 0.240E-02 0.190E-01
RMM: 9 -0.164126284206E+04 0.30714E-03 -0.10036E-03 2493 0.195E-02 0.158E-01
RMM: 10 -0.164126268946E+04 0.15260E-03 -0.58594E-04 2486 0.153E-02 0.118E-01
RMM: 11 -0.164126285483E+04 -0.16537E-03 -0.29111E-04 2385 0.106E-02 0.103E-01
RMM: 12 -0.164126256935E+04 0.28548E-03 -0.14805E-04 2353 0.672E-03 0.655E-02
RMM: 13 -0.164126240253E+04 0.16682E-03 -0.49137E-05 1859 0.438E-03 0.199E-02
RMM: 14 -0.164126239794E+04 0.45952E-05 -0.16371E-05 1468 0.235E-03
4248 T= 1413. E= -.14736134E+04 F= -.16412624E+04 E0= -.16412569E+04 EK= 0.52408E+02 SP= 0.12E+03 SK= 0.15E+00
Information: wavefunction orthogonal band 1201 0.8855
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164188813329E+04 -0.62573E+00 -0.11894E+00 2420 0.785E-01 0.602E-01
RMM: 2 -0.164197148711E+04 -0.83354E-01 -0.30879E-01 2899 0.290E-01 0.135E+00
RMM: 3 -0.164204372334E+04 -0.72236E-01 -0.49682E-02 2577 0.126E-01 0.206E+00
RMM: 4 -0.164195043464E+04 0.93289E-01 -0.17454E-02 2497 0.818E-02 0.931E-01
RMM: 5 -0.164195494472E+04 -0.45101E-02 -0.78445E-03 2510 0.507E-02 0.841E-01
RMM: 6 -0.164193212000E+04 0.22825E-01 -0.60992E-03 2581 0.390E-02 0.448E-01
RMM: 7 -0.164192291469E+04 0.92053E-02 -0.32158E-03 2506 0.321E-02 0.320E-01
RMM: 8 -0.164192462338E+04 -0.17087E-02 -0.23936E-03 2564 0.264E-02 0.298E-01
RMM: 9 -0.164192313087E+04 0.14925E-02 -0.17847E-03 2589 0.211E-02 0.253E-01
RMM: 10 -0.164192098904E+04 0.21418E-02 -0.13137E-03 2583 0.192E-02 0.153E-01
RMM: 11 -0.164192025049E+04 0.73856E-03 -0.50280E-04 2481 0.138E-02 0.879E-02
RMM: 12 -0.164192010733E+04 0.14315E-03 -0.16250E-04 2326 0.812E-03 0.529E-02
RMM: 13 -0.164192001538E+04 0.91952E-04 -0.43511E-05 1758 0.418E-03 0.218E-02
RMM: 14 -0.164192000982E+04 0.55669E-05 -0.13491E-05 1426 0.228E-03
4249 T= 1447. E= -.14736271E+04 F= -.16419200E+04 E0= -.16419243E+04 EK= 0.53697E+02 SP= 0.11E+03 SK= 0.18E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164258320788E+04 -0.66319E+00 -0.12205E+00 2420 0.791E-01 0.574E-01
RMM: 2 -0.164261858962E+04 -0.35382E-01 -0.32474E-01 2919 0.296E-01 0.443E-01
RMM: 3 -0.164321382160E+04 -0.59523E+00 -0.75012E-02 2541 0.148E-01 0.391E+00
RMM: 4 -0.164273128764E+04 0.48253E+00 -0.36204E-02 2458 0.112E-01 0.208E+00
RMM: 5 -0.164270169222E+04 0.29595E-01 -0.17500E-02 2506 0.783E-02 0.124E+00
RMM: 6 -0.164262299158E+04 0.78701E-01 -0.87272E-03 2539 0.513E-02 0.399E-01
RMM: 7 -0.164262166232E+04 0.13293E-02 -0.47082E-03 2499 0.388E-02 0.352E-01
RMM: 8 -0.164262450099E+04 -0.28387E-02 -0.27796E-03 2524 0.278E-02 0.392E-01
RMM: 9 -0.164261796158E+04 0.65394E-02 -0.15241E-03 2505 0.216E-02 0.196E-01
RMM: 10 -0.164261743205E+04 0.52953E-03 -0.95048E-04 2499 0.191E-02 0.142E-01
RMM: 11 -0.164261737351E+04 0.58543E-04 -0.52260E-04 2480 0.149E-02 0.108E-01
RMM: 12 -0.164261710151E+04 0.27200E-03 -0.20478E-04 2352 0.906E-03 0.527E-02
RMM: 13 -0.164261701172E+04 0.89784E-04 -0.56652E-05 2010 0.491E-03 0.296E-02
RMM: 14 -0.164261699920E+04 0.12521E-04 -0.19269E-05 1488 0.259E-03 0.197E-02
RMM: 15 -0.164261699691E+04 0.22959E-05 -0.79711E-06 1370 0.175E-03
4250 T= 1485. E= -.14736438E+04 F= -.16426170E+04 E0= -.16426305E+04 EK= 0.55085E+02 SP= 0.11E+03 SK= 0.19E+00
Information: wavefunction orthogonal band 1208 0.8830
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164311696172E+04 -0.49996E+00 -0.12639E+00 2420 0.801E-01 0.571E-01
RMM: 2 -0.164320779162E+04 -0.90830E-01 -0.35178E-01 2920 0.304E-01 0.143E+00
RMM: 3 -0.164324897682E+04 -0.41185E-01 -0.51106E-02 2577 0.130E-01 0.179E+00
RMM: 4 -0.164324848748E+04 0.48935E-03 -0.21372E-02 2609 0.807E-02 0.128E+00
RMM: 5 -0.164316833912E+04 0.80148E-01 -0.83088E-03 2472 0.518E-02 0.656E-01
RMM: 6 -0.164316096124E+04 0.73779E-02 -0.57239E-03 2550 0.392E-02 0.407E-01
RMM: 7 -0.164315541751E+04 0.55437E-02 -0.34209E-03 2514 0.322E-02 0.276E-01
RMM: 8 -0.164315586276E+04 -0.44525E-03 -0.17829E-03 2497 0.244E-02 0.278E-01
RMM: 9 -0.164315729158E+04 -0.14288E-02 -0.17257E-03 2596 0.212E-02 0.283E-01
RMM: 10 -0.164315388744E+04 0.34041E-02 -0.12820E-03 2573 0.197E-02 0.180E-01
RMM: 11 -0.164315331910E+04 0.56833E-03 -0.49006E-04 2461 0.147E-02 0.872E-02
RMM: 12 -0.164315320423E+04 0.11487E-03 -0.15757E-04 2302 0.832E-03 0.437E-02
RMM: 13 -0.164315317110E+04 0.33130E-04 -0.45357E-05 1807 0.433E-03 0.230E-02
RMM: 14 -0.164315316564E+04 0.54559E-05 -0.15656E-05 1433 0.238E-03
4251 T= 1519. E= -.14736595E+04 F= -.16431532E+04 E0= -.16431749E+04 EK= 0.56345E+02 SP= 0.11E+03 SK= 0.19E+00
Information: wavefunction orthogonal band 1205 0.8993
Information: wavefunction orthogonal band 1209 0.8993
Information: wavefunction orthogonal band 1210 0.8867
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164332002246E+04 -0.16685E+00 -0.12075E+00 2421 0.800E-01 0.584E-01
RMM: 2 -0.164347287723E+04 -0.15285E+00 -0.31546E-01 2875 0.300E-01 0.208E+00
RMM: 3 -0.164340512594E+04 0.67751E-01 -0.52412E-02 2570 0.131E-01 0.136E+00
RMM: 4 -0.164339794678E+04 0.71792E-02 -0.20378E-02 2636 0.802E-02 0.859E-01
RMM: 5 -0.164338218237E+04 0.15764E-01 -0.78252E-03 2505 0.481E-02 0.857E-01
RMM: 6 -0.164335980782E+04 0.22375E-01 -0.60690E-03 2531 0.406E-02 0.447E-01
RMM: 7 -0.164335365551E+04 0.61523E-02 -0.31579E-03 2493 0.321E-02 0.276E-01
RMM: 8 -0.164335530352E+04 -0.16480E-02 -0.18079E-03 2496 0.247E-02 0.274E-01
RMM: 9 -0.164335513157E+04 0.17195E-03 -0.15162E-03 2568 0.198E-02 0.259E-01
RMM: 10 -0.164335248380E+04 0.26478E-02 -0.10669E-03 2539 0.189E-02 0.159E-01
RMM: 11 -0.164335224542E+04 0.23838E-03 -0.47619E-04 2479 0.139E-02 0.103E-01
RMM: 12 -0.164335200019E+04 0.24523E-03 -0.15614E-04 2305 0.845E-03 0.322E-02
RMM: 13 -0.164335198231E+04 0.17879E-04 -0.41391E-05 1759 0.401E-03 0.255E-02
RMM: 14 -0.164335196845E+04 0.13860E-04 -0.15462E-05 1425 0.242E-03 0.151E-02
RMM: 15 -0.164335196512E+04 0.33349E-05 -0.75673E-06 1374 0.161E-03
4252 T= 1544. E= -.14736707E+04 F= -.16433520E+04 E0= -.16433787E+04 EK= 0.57268E+02 SP= 0.11E+03 SK= 0.18E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164307409408E+04 0.27787E+00 -0.12522E+00 2420 0.815E-01 0.596E-01
RMM: 2 -0.164314084722E+04 -0.66753E-01 -0.31685E-01 2883 0.303E-01 0.113E+00
RMM: 3 -0.164327513269E+04 -0.13429E+00 -0.53737E-02 2589 0.131E-01 0.234E+00
RMM: 4 -0.164317788306E+04 0.97250E-01 -0.23821E-02 2524 0.895E-02 0.101E+00
RMM: 5 -0.164315649366E+04 0.21389E-01 -0.10613E-02 2515 0.571E-02 0.120E+00
RMM: 6 -0.164311312252E+04 0.43371E-01 -0.75204E-03 2511 0.476E-02 0.468E-01
RMM: 7 -0.164310762585E+04 0.54967E-02 -0.28811E-03 2457 0.337E-02 0.284E-01
RMM: 8 -0.164310845577E+04 -0.82992E-03 -0.15133E-03 2469 0.236E-02 0.230E-01
RMM: 9 -0.164311211037E+04 -0.36546E-02 -0.20148E-03 2646 0.220E-02 0.322E-01
RMM: 10 -0.164310852826E+04 0.35821E-02 -0.18725E-03 2667 0.215E-02 0.194E-01
RMM: 11 -0.164310699944E+04 0.15288E-02 -0.82697E-04 2534 0.163E-02 0.980E-02
RMM: 12 -0.164310671503E+04 0.28441E-03 -0.20805E-04 2314 0.947E-03 0.505E-02
RMM: 13 -0.164310667556E+04 0.39476E-04 -0.54365E-05 1960 0.486E-03 0.251E-02
RMM: 14 -0.164310667089E+04 0.46720E-05 -0.20816E-05 1523 0.273E-03
4253 T= 1556. E= -.14736707E+04 F= -.16431067E+04 E0= -.16431334E+04 EK= 0.57726E+02 SP= 0.11E+03 SK= 0.16E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164241281067E+04 0.69386E+00 -0.12977E+00 2421 0.831E-01 0.599E-01
RMM: 2 -0.164244917665E+04 -0.36366E-01 -0.33134E-01 2914 0.305E-01 0.471E-01
RMM: 3 -0.164313861260E+04 -0.68944E+00 -0.80231E-02 2559 0.151E-01 0.462E+00
RMM: 4 -0.164262128114E+04 0.51733E+00 -0.37438E-02 2445 0.116E-01 0.184E+00
RMM: 5 -0.164247654076E+04 0.14474E+00 -0.15108E-02 2516 0.752E-02 0.102E+00
RMM: 6 -0.164245436049E+04 0.22180E-01 -0.93096E-03 2502 0.532E-02 0.491E-01
RMM: 7 -0.164245243782E+04 0.19227E-02 -0.49333E-03 2500 0.402E-02 0.390E-01
RMM: 8 -0.164245058422E+04 0.18536E-02 -0.22090E-03 2468 0.280E-02 0.306E-01
RMM: 9 -0.164245115325E+04 -0.56903E-03 -0.19722E-03 2571 0.226E-02 0.278E-01
RMM: 10 -0.164244824718E+04 0.29061E-02 -0.14532E-03 2576 0.205E-02 0.175E-01
RMM: 11 -0.164244761588E+04 0.63130E-03 -0.66892E-04 2489 0.161E-02 0.966E-02
RMM: 12 -0.164244744055E+04 0.17533E-03 -0.24391E-04 2375 0.989E-03 0.575E-02
RMM: 13 -0.164244733319E+04 0.10736E-03 -0.74355E-05 2168 0.545E-03 0.308E-02
RMM: 14 -0.164244731355E+04 0.19642E-04 -0.23149E-05 1560 0.286E-03 0.163E-02
RMM: 15 -0.164244731185E+04 0.16989E-05 -0.87861E-06 1373 0.179E-03
4254 T= 1556. E= -.14736604E+04 F= -.16424473E+04 E0= -.16424710E+04 EK= 0.57730E+02 SP= 0.11E+03 SK= 0.13E+00
Information: wavefunction orthogonal band 1210 0.8954
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164150358487E+04 0.94373E+00 -0.13408E+00 2422 0.833E-01 0.583E-01
RMM: 2 -0.164155682822E+04 -0.53243E-01 -0.35884E-01 2922 0.308E-01 0.790E-01
RMM: 3 -0.164182919831E+04 -0.27237E+00 -0.59161E-02 2575 0.136E-01 0.293E+00
RMM: 4 -0.164178805301E+04 0.41145E-01 -0.30257E-02 2505 0.985E-02 0.241E+00
RMM: 5 -0.164154815532E+04 0.23990E+00 -0.12380E-02 2469 0.692E-02 0.556E-01
RMM: 6 -0.164155383002E+04 -0.56747E-02 -0.77281E-03 2564 0.479E-02 0.468E-01
RMM: 7 -0.164154393748E+04 0.98925E-02 -0.37016E-03 2483 0.331E-02 0.352E-01
RMM: 8 -0.164154179151E+04 0.21460E-02 -0.19816E-03 2491 0.269E-02 0.230E-01
RMM: 9 -0.164154407464E+04 -0.22831E-02 -0.16753E-03 2561 0.222E-02 0.291E-01
RMM: 10 -0.164154358093E+04 0.49370E-03 -0.17410E-03 2659 0.207E-02 0.278E-01
RMM: 11 -0.164154089985E+04 0.26811E-02 -0.81278E-04 2518 0.171E-02 0.992E-02
RMM: 12 -0.164154079787E+04 0.10198E-03 -0.25189E-04 2337 0.102E-02 0.584E-02
RMM: 13 -0.164154073087E+04 0.67004E-04 -0.71901E-05 2123 0.542E-03 0.289E-02
RMM: 14 -0.164154071661E+04 0.14264E-04 -0.27648E-05 1615 0.289E-03 0.209E-02
RMM: 15 -0.164154070582E+04 0.10790E-04 -0.95138E-06 1383 0.191E-03 0.114E-02
RMM: 16 -0.164154070468E+04 0.11395E-05 -0.40512E-06 1312 0.129E-03
4255 T= 1548. E= -.14736402E+04 F= -.16415407E+04 E0= -.16415605E+04 EK= 0.57442E+02 SP= 0.11E+03 SK= 0.11E+00
Information: wavefunction orthogonal band 1209 0.8761
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164061708929E+04 0.92362E+00 -0.13561E+00 2422 0.830E-01 0.589E-01
RMM: 2 -0.164065392050E+04 -0.36831E-01 -0.36944E-01 2938 0.309E-01 0.373E-01
RMM: 3 -0.164146624705E+04 -0.81233E+00 -0.82626E-02 2553 0.154E-01 0.448E+00
RMM: 4 -0.164073052338E+04 0.73572E+00 -0.36721E-02 2445 0.115E-01 0.176E+00
RMM: 5 -0.164071625689E+04 0.14266E-01 -0.16307E-02 2509 0.767E-02 0.107E+00
RMM: 6 -0.164066431143E+04 0.51945E-01 -0.87395E-03 2561 0.487E-02 0.439E-01
RMM: 7 -0.164066028707E+04 0.40244E-02 -0.44130E-03 2479 0.396E-02 0.380E-01
RMM: 8 -0.164066116825E+04 -0.88118E-03 -0.27877E-03 2511 0.287E-02 0.386E-01
RMM: 9 -0.164065773996E+04 0.34283E-02 -0.19666E-03 2539 0.237E-02 0.262E-01
RMM: 10 -0.164065615737E+04 0.15826E-02 -0.13969E-03 2537 0.217E-02 0.172E-01
RMM: 11 -0.164065560225E+04 0.55512E-03 -0.71329E-04 2500 0.164E-02 0.118E-01
RMM: 12 -0.164065528831E+04 0.31394E-03 -0.24454E-04 2347 0.102E-02 0.535E-02
RMM: 13 -0.164065525119E+04 0.37122E-04 -0.68269E-05 2126 0.547E-03 0.312E-02
RMM: 14 -0.164065523176E+04 0.19428E-04 -0.25478E-05 1587 0.292E-03 0.191E-02
RMM: 15 -0.164065522802E+04 0.37356E-05 -0.87709E-06 1374 0.183E-03
4256 T= 1540. E= -.14736186E+04 F= -.16406552E+04 E0= -.16406707E+04 EK= 0.57128E+02 SP= 0.11E+03 SK= 0.97E-01
Information: wavefunction orthogonal band 1207 0.8450
Information: wavefunction orthogonal band 1208 0.8947
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164003038341E+04 0.62485E+00 -0.12916E+00 2420 0.817E-01 0.563E-01
RMM: 2 -0.164007034394E+04 -0.39961E-01 -0.33477E-01 2917 0.302E-01 0.551E-01
RMM: 3 -0.164051443100E+04 -0.44409E+00 -0.62343E-02 2567 0.137E-01 0.356E+00
RMM: 4 -0.164018894386E+04 0.32549E+00 -0.32925E-02 2464 0.106E-01 0.196E+00
RMM: 5 -0.164012182308E+04 0.67121E-01 -0.14877E-02 2494 0.733E-02 0.100E+00
RMM: 6 -0.164007384652E+04 0.47977E-01 -0.88669E-03 2542 0.506E-02 0.467E-01
RMM: 7 -0.164006799840E+04 0.58481E-02 -0.44525E-03 2489 0.386E-02 0.341E-01
RMM: 8 -0.164006568583E+04 0.23126E-02 -0.18573E-03 2436 0.271E-02 0.242E-01
RMM: 9 -0.164006590690E+04 -0.22106E-03 -0.12167E-03 2486 0.222E-02 0.224E-01
RMM: 10 -0.164006968427E+04 -0.37774E-02 -0.18528E-03 2692 0.209E-02 0.324E-01
RMM: 11 -0.164006511515E+04 0.45691E-02 -0.12162E-03 2626 0.182E-02 0.107E-01
RMM: 12 -0.164006486317E+04 0.25198E-03 -0.28250E-04 2393 0.109E-02 0.587E-02
RMM: 13 -0.164006479612E+04 0.67051E-04 -0.88413E-05 2208 0.584E-03 0.345E-02
RMM: 14 -0.164006476593E+04 0.30183E-04 -0.27739E-05 1628 0.306E-03 0.217E-02
RMM: 15 -0.164006475695E+04 0.89784E-05 -0.10503E-05 1379 0.202E-03
4257 T= 1538. E= -.14736038E+04 F= -.16400648E+04 E0= -.16400761E+04 EK= 0.57062E+02 SP= 0.11E+03 SK= 0.84E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163990468615E+04 0.16008E+00 -0.12743E+00 2421 0.808E-01 0.571E-01
RMM: 2 -0.163993785736E+04 -0.33171E-01 -0.33030E-01 2925 0.300E-01 0.362E-01
RMM: 3 -0.164060996782E+04 -0.67211E+00 -0.76457E-02 2565 0.146E-01 0.369E+00
RMM: 4 -0.164001133421E+04 0.59863E+00 -0.35666E-02 2445 0.110E-01 0.176E+00
RMM: 5 -0.164001270968E+04 -0.13755E-02 -0.15921E-02 2534 0.731E-02 0.130E+00
RMM: 6 -0.163994673315E+04 0.65977E-01 -0.83594E-03 2556 0.484E-02 0.432E-01
RMM: 7 -0.163994315091E+04 0.35822E-02 -0.43701E-03 2496 0.385E-02 0.369E-01
RMM: 8 -0.163993951024E+04 0.36407E-02 -0.17381E-03 2453 0.264E-02 0.193E-01
RMM: 9 -0.163993939938E+04 0.11086E-03 -0.10707E-03 2476 0.209E-02 0.160E-01
RMM: 10 -0.163993999852E+04 -0.59914E-03 -0.87134E-04 2530 0.174E-02 0.161E-01
RMM: 11 -0.163994040303E+04 -0.40451E-03 -0.70707E-04 2573 0.131E-02 0.191E-01
RMM: 12 -0.163993892322E+04 0.14798E-02 -0.31141E-04 2397 0.105E-02 0.558E-02
RMM: 13 -0.163993887253E+04 0.50692E-04 -0.84392E-05 2192 0.565E-03 0.318E-02
RMM: 14 -0.163993885034E+04 0.22196E-04 -0.26779E-05 1597 0.302E-03 0.172E-02
RMM: 15 -0.163993884813E+04 0.22068E-05 -0.88965E-06 1354 0.181E-03
4258 T= 1547. E= -.14736102E+04 F= -.16399388E+04 E0= -.16399474E+04 EK= 0.57406E+02 SP= 0.11E+03 SK= 0.71E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164020610443E+04 -0.26725E+00 -0.13710E+00 2421 0.829E-01 0.585E-01
RMM: 2 -0.164030298724E+04 -0.96883E-01 -0.37780E-01 2933 0.313E-01 0.141E+00
RMM: 3 -0.164034108607E+04 -0.38099E-01 -0.52615E-02 2616 0.130E-01 0.182E+00
RMM: 4 -0.164034283462E+04 -0.17485E-02 -0.30424E-02 2569 0.916E-02 0.122E+00
RMM: 5 -0.164033021406E+04 0.12621E-01 -0.13298E-02 2496 0.630E-02 0.140E+00
RMM: 6 -0.164024935916E+04 0.80855E-01 -0.81545E-03 2509 0.494E-02 0.440E-01
RMM: 7 -0.164024777906E+04 0.15801E-02 -0.49813E-03 2547 0.386E-02 0.339E-01
RMM: 8 -0.164024834678E+04 -0.56772E-03 -0.25195E-03 2493 0.296E-02 0.326E-01
RMM: 9 -0.164025063123E+04 -0.22844E-02 -0.26314E-03 2616 0.257E-02 0.381E-01
RMM: 10 -0.164024521195E+04 0.54193E-02 -0.16526E-03 2557 0.229E-02 0.159E-01
RMM: 11 -0.164024465139E+04 0.56057E-03 -0.55189E-04 2447 0.154E-02 0.871E-02
RMM: 12 -0.164024454072E+04 0.11067E-03 -0.18590E-04 2320 0.910E-03 0.487E-02
RMM: 13 -0.164024449940E+04 0.41320E-04 -0.54772E-05 1912 0.474E-03 0.248E-02
RMM: 14 -0.164024450212E+04 -0.27215E-05 -0.25901E-05 1591 0.275E-03
4259 T= 1567. E= -.14736204E+04 F= -.16402445E+04 E0= -.16402520E+04 EK= 0.58136E+02 SP= 0.11E+03 SK= 0.55E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164078859356E+04 -0.54409E+00 -0.14978E+00 2422 0.859E-01 0.650E-01
RMM: 2 -0.164092020513E+04 -0.13161E+00 -0.42114E-01 2926 0.325E-01 0.170E+00
RMM: 3 -0.164093973301E+04 -0.19528E-01 -0.61166E-02 2591 0.140E-01 0.194E+00
RMM: 4 -0.164096961386E+04 -0.29881E-01 -0.36580E-02 2530 0.104E-01 0.162E+00
RMM: 5 -0.164093110333E+04 0.38511E-01 -0.16572E-02 2482 0.722E-02 0.135E+00
RMM: 6 -0.164083731341E+04 0.93790E-01 -0.90985E-03 2503 0.523E-02 0.482E-01
RMM: 7 -0.164083572918E+04 0.15842E-02 -0.52090E-03 2517 0.407E-02 0.383E-01
RMM: 8 -0.164083530043E+04 0.42875E-03 -0.27900E-03 2497 0.299E-02 0.325E-01
RMM: 9 -0.164083672066E+04 -0.14202E-02 -0.25161E-03 2591 0.252E-02 0.380E-01
RMM: 10 -0.164083203470E+04 0.46860E-02 -0.18061E-03 2560 0.241E-02 0.180E-01
RMM: 11 -0.164083160798E+04 0.42672E-03 -0.77891E-04 2485 0.173E-02 0.120E-01
RMM: 12 -0.164083133111E+04 0.27687E-03 -0.26207E-04 2386 0.108E-02 0.535E-02
RMM: 13 -0.164083127574E+04 0.55370E-04 -0.87928E-05 2215 0.574E-03 0.370E-02
RMM: 14 -0.164083124814E+04 0.27600E-04 -0.31522E-05 1642 0.341E-03 0.201E-02
RMM: 15 -0.164083124205E+04 0.60900E-05 -0.13161E-05 1389 0.219E-03
4260 T= 1593. E= -.14736337E+04 F= -.16408312E+04 E0= -.16408390E+04 EK= 0.59086E+02 SP= 0.11E+03 SK= 0.36E-01
Information: wavefunction orthogonal band 1195 0.8948
Information: wavefunction orthogonal band 1204 0.8998
Information: wavefunction orthogonal band 1206 0.8572
Information: wavefunction orthogonal band 1207 0.8781
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164143791136E+04 -0.60666E+00 -0.14222E+00 2420 0.844E-01 0.659E-01
RMM: 2 -0.164151359163E+04 -0.75680E-01 -0.39214E-01 2935 0.316E-01 0.109E+00
RMM: 3 -0.164174992061E+04 -0.23633E+00 -0.64470E-02 2547 0.143E-01 0.280E+00
RMM: 4 -0.164179997445E+04 -0.50054E-01 -0.50943E-02 2508 0.121E-01 0.321E+00
RMM: 5 -0.164158356481E+04 0.21641E+00 -0.26013E-02 2495 0.912E-02 0.131E+00
RMM: 6 -0.164148480657E+04 0.98758E-01 -0.12057E-02 2504 0.633E-02 0.480E-01
RMM: 7 -0.164148069023E+04 0.41163E-02 -0.57442E-03 2501 0.438E-02 0.361E-01
RMM: 8 -0.164147905802E+04 0.16322E-02 -0.21508E-03 2434 0.289E-02 0.234E-01
RMM: 9 -0.164148409450E+04 -0.50365E-02 -0.24715E-03 2586 0.254E-02 0.355E-01
RMM: 10 -0.164148069648E+04 0.33980E-02 -0.20070E-03 2607 0.223E-02 0.257E-01
RMM: 11 -0.164147801540E+04 0.26811E-02 -0.92693E-04 2505 0.188E-02 0.112E-01
RMM: 12 -0.164147789648E+04 0.11893E-03 -0.35380E-04 2426 0.122E-02 0.752E-02
RMM: 13 -0.164147779664E+04 0.99840E-04 -0.10822E-04 2279 0.694E-03 0.358E-02
RMM: 14 -0.164147778053E+04 0.16104E-04 -0.35790E-05 1677 0.350E-03 0.240E-02
RMM: 15 -0.164147776510E+04 0.15436E-04 -0.14620E-05 1412 0.233E-03 0.126E-02
RMM: 16 -0.164147776259E+04 0.25037E-05 -0.58178E-06 1374 0.151E-03
4261 T= 1617. E= -.14736583E+04 F= -.16414778E+04 E0= -.16414870E+04 EK= 0.59999E+02 SP= 0.11E+03 SK= 0.17E-01
Information: wavefunction orthogonal band 1208 0.8701
Information: wavefunction orthogonal band 1210 0.8901
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164179597725E+04 -0.31821E+00 -0.13394E+00 2420 0.830E-01 0.648E-01
RMM: 2 -0.164187699787E+04 -0.81021E-01 -0.35622E-01 2917 0.307E-01 0.116E+00
RMM: 3 -0.164203945942E+04 -0.16246E+00 -0.58222E-02 2578 0.135E-01 0.255E+00
RMM: 4 -0.164205531978E+04 -0.15860E-01 -0.35406E-02 2531 0.102E-01 0.199E+00
RMM: 5 -0.164188721254E+04 0.16811E+00 -0.15526E-02 2478 0.713E-02 0.112E+00
RMM: 6 -0.164183569265E+04 0.51520E-01 -0.91351E-03 2509 0.531E-02 0.421E-01
RMM: 7 -0.164183594104E+04 -0.24839E-03 -0.46158E-03 2521 0.382E-02 0.342E-01
RMM: 8 -0.164183483441E+04 0.11066E-02 -0.21518E-03 2473 0.268E-02 0.268E-01
RMM: 9 -0.164183833496E+04 -0.35006E-02 -0.23331E-03 2601 0.240E-02 0.365E-01
RMM: 10 -0.164183316618E+04 0.51688E-02 -0.18128E-03 2600 0.230E-02 0.184E-01
RMM: 11 -0.164183251277E+04 0.65341E-03 -0.67941E-04 2472 0.167E-02 0.928E-02
RMM: 12 -0.164183237383E+04 0.13894E-03 -0.21785E-04 2373 0.966E-03 0.475E-02
RMM: 13 -0.164183232878E+04 0.45050E-04 -0.70033E-05 2132 0.505E-03 0.366E-02
RMM: 14 -0.164183229200E+04 0.36781E-04 -0.27059E-05 1613 0.320E-03 0.189E-02
RMM: 15 -0.164183228772E+04 0.42811E-05 -0.11146E-05 1384 0.209E-03
4262 T= 1631. E= -.14736762E+04 F= -.16418323E+04 E0= -.16418444E+04 EK= 0.60514E+02 SP= 0.11E+03 SK= 0.40E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164158427750E+04 0.24801E+00 -0.13475E+00 2420 0.842E-01 0.669E-01
RMM: 2 -0.164162867871E+04 -0.44401E-01 -0.33246E-01 2907 0.307E-01 0.595E-01
RMM: 3 -0.164225516331E+04 -0.62648E+00 -0.78123E-02 2549 0.150E-01 0.389E+00
RMM: 4 -0.164183453569E+04 0.42063E+00 -0.44199E-02 2449 0.123E-01 0.277E+00
RMM: 5 -0.164169652735E+04 0.13801E+00 -0.19701E-02 2496 0.839E-02 0.118E+00
RMM: 6 -0.164162451283E+04 0.72015E-01 -0.10787E-02 2529 0.577E-02 0.398E-01
RMM: 7 -0.164161991460E+04 0.45982E-02 -0.36684E-03 2434 0.388E-02 0.311E-01
RMM: 8 -0.164161944001E+04 0.47459E-03 -0.17725E-03 2440 0.270E-02 0.201E-01
RMM: 9 -0.164162499927E+04 -0.55593E-02 -0.24471E-03 2643 0.237E-02 0.376E-01
RMM: 10 -0.164161972384E+04 0.52754E-02 -0.18294E-03 2629 0.221E-02 0.190E-01
RMM: 11 -0.164161913958E+04 0.58426E-03 -0.87688E-04 2528 0.168E-02 0.117E-01
RMM: 12 -0.164161861378E+04 0.52580E-03 -0.24384E-04 2362 0.102E-02 0.490E-02
RMM: 13 -0.164161856985E+04 0.43927E-04 -0.59696E-05 1989 0.510E-03 0.260E-02
RMM: 14 -0.164161856298E+04 0.68699E-05 -0.23334E-05 1568 0.290E-03
4263 T= 1627. E= -.14736715E+04 F= -.16416186E+04 E0= -.16416343E+04 EK= 0.60355E+02 SP= 0.11E+03 SK= 0.59E-04
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164087324669E+04 0.74532E+00 -0.14173E+00 2420 0.873E-01 0.630E-01
RMM: 2 -0.164091873957E+04 -0.45493E-01 -0.33636E-01 2892 0.313E-01 0.648E-01
RMM: 3 -0.164132529313E+04 -0.40655E+00 -0.70022E-02 2551 0.146E-01 0.305E+00
RMM: 4 -0.164106333425E+04 0.26196E+00 -0.38783E-02 2459 0.113E-01 0.260E+00
RMM: 5 -0.164099864668E+04 0.64688E-01 -0.18108E-02 2511 0.784E-02 0.126E+00
RMM: 6 -0.164091516159E+04 0.83485E-01 -0.97868E-03 2523 0.551E-02 0.435E-01
RMM: 7 -0.164091050104E+04 0.46605E-02 -0.41508E-03 2451 0.404E-02 0.354E-01
RMM: 8 -0.164091834442E+04 -0.78434E-02 -0.40278E-03 2582 0.327E-02 0.485E-01
RMM: 9 -0.164090939277E+04 0.89517E-02 -0.27230E-03 2576 0.278E-02 0.235E-01
RMM: 10 -0.164090848930E+04 0.90347E-03 -0.12684E-03 2487 0.224E-02 0.142E-01
RMM: 11 -0.164090835950E+04 0.12979E-03 -0.55653E-04 2448 0.154E-02 0.997E-02
RMM: 12 -0.164090813441E+04 0.22510E-03 -0.18997E-04 2326 0.886E-03 0.530E-02
RMM: 13 -0.164090803773E+04 0.96678E-04 -0.54810E-05 1971 0.470E-03 0.258E-02
RMM: 14 -0.164090802800E+04 0.97338E-05 -0.18454E-05 1458 0.265E-03
4264 T= 1606. E= -.14736426E+04 F= -.16409080E+04 E0= -.16409269E+04 EK= 0.59597E+02 SP= 0.11E+03 SK= 0.52E-02
Information: wavefunction orthogonal band 1209 0.8894
Information: wavefunction orthogonal band 1210 0.8936
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164003906972E+04 0.86897E+00 -0.13824E+00 2420 0.867E-01 0.609E-01
RMM: 2 -0.164008769569E+04 -0.48626E-01 -0.33847E-01 2904 0.309E-01 0.744E-01
RMM: 3 -0.164047359343E+04 -0.38590E+00 -0.65567E-02 2566 0.142E-01 0.354E+00
RMM: 4 -0.164029259250E+04 0.18100E+00 -0.38392E-02 2484 0.112E-01 0.228E+00
RMM: 5 -0.164009968072E+04 0.19291E+00 -0.15954E-02 2481 0.752E-02 0.794E-01
RMM: 6 -0.164008448681E+04 0.15194E-01 -0.94534E-03 2531 0.541E-02 0.458E-01
RMM: 7 -0.164007940110E+04 0.50857E-02 -0.46336E-03 2487 0.367E-02 0.412E-01
RMM: 8 -0.164007805741E+04 0.13437E-02 -0.25770E-03 2504 0.292E-02 0.304E-01
RMM: 9 -0.164007895296E+04 -0.89555E-03 -0.21059E-03 2564 0.231E-02 0.321E-01
RMM: 10 -0.164007458631E+04 0.43667E-02 -0.14325E-03 2538 0.228E-02 0.148E-01
RMM: 11 -0.164007477990E+04 -0.19359E-03 -0.74662E-04 2508 0.167E-02 0.132E-01
RMM: 12 -0.164007421200E+04 0.56790E-03 -0.26320E-04 2405 0.102E-02 0.529E-02
RMM: 13 -0.164007411496E+04 0.97045E-04 -0.65366E-05 2066 0.519E-03 0.309E-02
RMM: 14 -0.164007409347E+04 0.21492E-04 -0.22021E-05 1555 0.280E-03 0.149E-02
RMM: 15 -0.164007409156E+04 0.19088E-05 -0.92384E-06 1377 0.186E-03
4265 T= 1580. E= -.14736091E+04 F= -.16400741E+04 E0= -.16400948E+04 EK= 0.58618E+02 SP= 0.11E+03 SK= 0.15E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163943272500E+04 0.64137E+00 -0.13127E+00 2420 0.824E-01 0.596E-01
RMM: 2 -0.163952555051E+04 -0.92826E-01 -0.36314E-01 2923 0.305E-01 0.108E+00
RMM: 3 -0.163965322505E+04 -0.12767E+00 -0.56631E-02 2611 0.132E-01 0.247E+00
RMM: 4 -0.163974614739E+04 -0.92922E-01 -0.47553E-02 2522 0.112E-01 0.228E+00
RMM: 5 -0.163965933056E+04 0.86817E-01 -0.33126E-02 2541 0.939E-02 0.218E+00
RMM: 6 -0.163947447029E+04 0.18486E+00 -0.15551E-02 2507 0.719E-02 0.396E-01
RMM: 7 -0.163947575169E+04 -0.12814E-02 -0.70895E-03 2549 0.452E-02 0.343E-01
RMM: 8 -0.163947843725E+04 -0.26856E-02 -0.39294E-03 2518 0.323E-02 0.462E-01
RMM: 9 -0.163947125010E+04 0.71871E-02 -0.20807E-03 2487 0.266E-02 0.172E-01
RMM: 10 -0.163947100482E+04 0.24528E-03 -0.88696E-04 2438 0.192E-02 0.152E-01
RMM: 11 -0.163947072898E+04 0.27584E-03 -0.47998E-04 2449 0.142E-02 0.867E-02
RMM: 12 -0.163947051272E+04 0.21626E-03 -0.18105E-04 2360 0.865E-03 0.533E-02
RMM: 13 -0.163947040666E+04 0.10606E-03 -0.62032E-05 2038 0.477E-03 0.213E-02
RMM: 14 -0.163947039926E+04 0.73983E-05 -0.19506E-05 1515 0.269E-03
4266 T= 1557. E= -.14736039E+04 F= -.16394704E+04 E0= -.16394926E+04 EK= 0.57767E+02 SP= 0.11E+03 SK= 0.26E-01
Information: wavefunction orthogonal band 1208 0.8857
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163910982783E+04 0.36058E+00 -0.12496E+00 2421 0.798E-01 0.576E-01
RMM: 2 -0.163934869438E+04 -0.23887E+00 -0.34655E-01 2902 0.300E-01 0.228E+00
RMM: 3 -0.163918352047E+04 0.16517E+00 -0.55436E-02 2567 0.133E-01 0.124E+00
RMM: 4 -0.163941032772E+04 -0.22681E+00 -0.44213E-02 2573 0.106E-01 0.220E+00
RMM: 5 -0.163924197390E+04 0.16835E+00 -0.22285E-02 2504 0.797E-02 0.152E+00
RMM: 6 -0.163914747723E+04 0.94497E-01 -0.10537E-02 2508 0.586E-02 0.317E-01
RMM: 7 -0.163914855614E+04 -0.10789E-02 -0.56065E-03 2554 0.402E-02 0.342E-01
RMM: 8 -0.163914946557E+04 -0.90943E-03 -0.27385E-03 2486 0.302E-02 0.311E-01
RMM: 9 -0.163914940715E+04 0.58420E-04 -0.22061E-03 2567 0.241E-02 0.284E-01
RMM: 10 -0.163914595286E+04 0.34543E-02 -0.12358E-03 2519 0.203E-02 0.153E-01
RMM: 11 -0.163914552417E+04 0.42869E-03 -0.41060E-04 2428 0.133E-02 0.731E-02
RMM: 12 -0.163914543076E+04 0.93405E-04 -0.13384E-04 2289 0.756E-03 0.405E-02
RMM: 13 -0.163914538396E+04 0.46808E-04 -0.52433E-05 1909 0.421E-03 0.225E-02
RMM: 14 -0.163914537459E+04 0.93623E-05 -0.17610E-05 1484 0.257E-03
4267 T= 1540. E= -.14736074E+04 F= -.16391454E+04 E0= -.16391712E+04 EK= 0.57135E+02 SP= 0.11E+03 SK= 0.36E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163893752950E+04 0.20785E+00 -0.13658E+00 2421 0.832E-01 0.589E-01
RMM: 2 -0.163898850207E+04 -0.50973E-01 -0.37714E-01 2922 0.310E-01 0.634E-01
RMM: 3 -0.163941445693E+04 -0.42595E+00 -0.65768E-02 2596 0.140E-01 0.368E+00
RMM: 4 -0.163909152990E+04 0.32293E+00 -0.38192E-02 2476 0.112E-01 0.163E+00
RMM: 5 -0.163909612472E+04 -0.45948E-02 -0.19328E-02 2503 0.791E-02 0.167E+00
RMM: 6 -0.163898106674E+04 0.11506E+00 -0.89460E-03 2494 0.534E-02 0.417E-01
RMM: 7 -0.163897801263E+04 0.30541E-02 -0.38219E-03 2462 0.395E-02 0.332E-01
RMM: 8 -0.163897799044E+04 0.22197E-04 -0.19642E-03 2456 0.274E-02 0.248E-01
RMM: 9 -0.163898175689E+04 -0.37665E-02 -0.23171E-03 2614 0.243E-02 0.330E-01
RMM: 10 -0.163897784388E+04 0.39130E-02 -0.18232E-03 2623 0.214E-02 0.161E-01
RMM: 11 -0.163897688413E+04 0.95975E-03 -0.70471E-04 2503 0.154E-02 0.102E-01
RMM: 12 -0.163897654082E+04 0.34331E-03 -0.22107E-04 2367 0.969E-03 0.516E-02
RMM: 13 -0.163897648447E+04 0.56342E-04 -0.60763E-05 2024 0.508E-03 0.274E-02
RMM: 14 -0.163897647260E+04 0.11876E-04 -0.22567E-05 1558 0.279E-03 0.157E-02
RMM: 15 -0.163897647413E+04 -0.15270E-05 -0.10122E-05 1380 0.187E-03
4268 T= 1526. E= -.14736134E+04 F= -.16389765E+04 E0= -.16390058E+04 EK= 0.56623E+02 SP= 0.11E+03 SK= 0.43E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163882033314E+04 0.15614E+00 -0.14658E+00 2425 0.853E-01 0.634E-01
RMM: 2 -0.163910871275E+04 -0.28838E+00 -0.43702E-01 2911 0.327E-01 0.274E+00
RMM: 3 -0.163890619842E+04 0.20251E+00 -0.65984E-02 2579 0.146E-01 0.127E+00
RMM: 4 -0.163898620249E+04 -0.80004E-01 -0.35257E-02 2618 0.982E-02 0.124E+00
RMM: 5 -0.163895095453E+04 0.35248E-01 -0.15116E-02 2494 0.655E-02 0.146E+00
RMM: 6 -0.163886789011E+04 0.83064E-01 -0.10144E-02 2538 0.540E-02 0.506E-01
RMM: 7 -0.163886847352E+04 -0.58340E-03 -0.48340E-03 2508 0.412E-02 0.399E-01
RMM: 8 -0.163887279352E+04 -0.43200E-02 -0.37461E-03 2552 0.329E-02 0.427E-01
RMM: 9 -0.163886572720E+04 0.70663E-02 -0.23961E-03 2546 0.261E-02 0.248E-01
RMM: 10 -0.163886423705E+04 0.14901E-02 -0.11792E-03 2495 0.207E-02 0.148E-01
RMM: 11 -0.163886386231E+04 0.37474E-03 -0.49527E-04 2441 0.146E-02 0.101E-01
RMM: 12 -0.163886363945E+04 0.22285E-03 -0.17279E-04 2296 0.882E-03 0.480E-02
RMM: 13 -0.163886360613E+04 0.33320E-04 -0.48948E-05 1888 0.466E-03 0.201E-02
RMM: 14 -0.163886360251E+04 0.36249E-05 -0.20558E-05 1528 0.257E-03
4269 T= 1513. E= -.14736183E+04 F= -.16388636E+04 E0= -.16388908E+04 EK= 0.56146E+02 SP= 0.11E+03 SK= 0.47E-01
Information: wavefunction orthogonal band 1205 0.8996
Information: wavefunction orthogonal band 1208 0.8824
Information: wavefunction orthogonal band 1209 0.8889
Information: wavefunction orthogonal band 1210 0.8648
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163873278361E+04 0.13082E+00 -0.13461E+00 2421 0.831E-01 0.598E-01
RMM: 2 -0.163908880992E+04 -0.35603E+00 -0.37580E-01 2874 0.316E-01 0.314E+00
RMM: 3 -0.163879594245E+04 0.29287E+00 -0.63625E-02 2557 0.143E-01 0.107E+00
RMM: 4 -0.163887442827E+04 -0.78486E-01 -0.35493E-02 2614 0.977E-02 0.120E+00
RMM: 5 -0.163885924243E+04 0.15186E-01 -0.15137E-02 2485 0.659E-02 0.143E+00
RMM: 6 -0.163877291691E+04 0.86326E-01 -0.82408E-03 2514 0.489E-02 0.445E-01
RMM: 7 -0.163877577093E+04 -0.28540E-02 -0.55044E-03 2556 0.411E-02 0.414E-01
RMM: 8 -0.163877599826E+04 -0.22733E-03 -0.34810E-03 2540 0.322E-02 0.371E-01
RMM: 9 -0.163877161461E+04 0.43837E-02 -0.19787E-03 2526 0.239E-02 0.247E-01
RMM: 10 -0.163876997920E+04 0.16354E-02 -0.10188E-03 2482 0.196E-02 0.141E-01
RMM: 11 -0.163876959999E+04 0.37922E-03 -0.39154E-04 2409 0.132E-02 0.881E-02
RMM: 12 -0.163876946700E+04 0.13299E-03 -0.13135E-04 2285 0.768E-03 0.380E-02
RMM: 13 -0.163876945297E+04 0.14025E-04 -0.49050E-05 1869 0.419E-03 0.243E-02
RMM: 14 -0.163876944060E+04 0.12375E-04 -0.18561E-05 1478 0.261E-03 0.132E-02
RMM: 15 -0.163876944178E+04 -0.11838E-05 -0.90911E-06 1378 0.179E-03
4270 T= 1501. E= -.14736202E+04 F= -.16387694E+04 E0= -.16387908E+04 EK= 0.55681E+02 SP= 0.11E+03 SK= 0.49E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163863123464E+04 0.13821E+00 -0.13180E+00 2422 0.819E-01 0.583E-01
RMM: 2 -0.163867071597E+04 -0.39481E-01 -0.35042E-01 2912 0.307E-01 0.496E-01
RMM: 3 -0.163928907988E+04 -0.61836E+00 -0.71572E-02 2580 0.145E-01 0.416E+00
RMM: 4 -0.163872705813E+04 0.56202E+00 -0.36476E-02 2465 0.111E-01 0.119E+00
RMM: 5 -0.163867202390E+04 0.55034E-01 -0.14114E-02 2481 0.739E-02 0.486E-01
RMM: 6 -0.163873082815E+04 -0.58804E-01 -0.90004E-03 2606 0.453E-02 0.112E+00
RMM: 7 -0.163867269320E+04 0.58135E-01 -0.52343E-03 2530 0.369E-02 0.392E-01
RMM: 8 -0.163867317726E+04 -0.48406E-03 -0.34585E-03 2564 0.316E-02 0.364E-01
RMM: 9 -0.163867052823E+04 0.26490E-02 -0.22452E-03 2559 0.246E-02 0.297E-01
RMM: 10 -0.163866813147E+04 0.23968E-02 -0.13754E-03 2531 0.219E-02 0.199E-01
RMM: 11 -0.163866745655E+04 0.67491E-03 -0.63847E-04 2475 0.164E-02 0.950E-02
RMM: 12 -0.163866733510E+04 0.12145E-03 -0.24242E-04 2392 0.102E-02 0.610E-02
RMM: 13 -0.163866727689E+04 0.58214E-04 -0.79374E-05 2229 0.582E-03 0.408E-02
RMM: 14 -0.163866723668E+04 0.40204E-04 -0.25568E-05 1602 0.322E-03 0.158E-02
RMM: 15 -0.163866723450E+04 0.21862E-05 -0.90552E-06 1379 0.187E-03
4271 T= 1488. E= -.14736132E+04 F= -.16386672E+04 E0= -.16386841E+04 EK= 0.55219E+02 SP= 0.11E+03 SK= 0.48E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163858239330E+04 0.84843E-01 -0.12921E+00 2421 0.816E-01 0.571E-01
RMM: 2 -0.163873871989E+04 -0.15633E+00 -0.33799E-01 2882 0.307E-01 0.191E+00
RMM: 3 -0.163866925577E+04 0.69464E-01 -0.53385E-02 2621 0.130E-01 0.139E+00
RMM: 4 -0.163873175236E+04 -0.62497E-01 -0.24824E-02 2580 0.879E-02 0.136E+00
RMM: 5 -0.163865369267E+04 0.78060E-01 -0.10539E-02 2495 0.564E-02 0.110E+00
RMM: 6 -0.163862232546E+04 0.31367E-01 -0.75394E-03 2522 0.477E-02 0.429E-01
RMM: 7 -0.163861890903E+04 0.34164E-02 -0.33223E-03 2473 0.350E-02 0.321E-01
RMM: 8 -0.163862041651E+04 -0.15075E-02 -0.23759E-03 2510 0.288E-02 0.304E-01
RMM: 9 -0.163862218118E+04 -0.17647E-02 -0.22631E-03 2606 0.242E-02 0.304E-01
RMM: 10 -0.163861811466E+04 0.40665E-02 -0.15151E-03 2591 0.210E-02 0.181E-01
RMM: 11 -0.163861722789E+04 0.88676E-03 -0.47806E-04 2443 0.137E-02 0.848E-02
RMM: 12 -0.163861704500E+04 0.18289E-03 -0.13988E-04 2300 0.783E-03 0.391E-02
RMM: 13 -0.163861700879E+04 0.36215E-04 -0.43122E-05 1798 0.409E-03 0.223E-02
RMM: 14 -0.163861700228E+04 0.65065E-05 -0.15630E-05 1446 0.248E-03
4272 T= 1478. E= -.14735974E+04 F= -.16386170E+04 E0= -.16386308E+04 EK= 0.54831E+02 SP= 0.11E+03 SK= 0.44E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163874458377E+04 -0.12757E+00 -0.12960E+00 2421 0.815E-01 0.559E-01
RMM: 2 -0.163880298838E+04 -0.58405E-01 -0.34184E-01 2917 0.305E-01 0.805E-01
RMM: 3 -0.163898420764E+04 -0.18122E+00 -0.53229E-02 2586 0.129E-01 0.245E+00
RMM: 4 -0.163917078642E+04 -0.18658E+00 -0.39436E-02 2524 0.106E-01 0.310E+00
RMM: 5 -0.163880949444E+04 0.36129E+00 -0.19605E-02 2487 0.806E-02 0.844E-01
RMM: 6 -0.163878682604E+04 0.22668E-01 -0.91172E-03 2512 0.546E-02 0.472E-01
RMM: 7 -0.163878180270E+04 0.50233E-02 -0.41112E-03 2479 0.380E-02 0.311E-01
RMM: 8 -0.163878110299E+04 0.69972E-03 -0.20491E-03 2454 0.284E-02 0.228E-01
RMM: 9 -0.163878070870E+04 0.39429E-03 -0.13517E-03 2480 0.228E-02 0.205E-01
RMM: 10 -0.163878124851E+04 -0.53982E-03 -0.10294E-03 2528 0.188E-02 0.193E-01
RMM: 11 -0.163878168882E+04 -0.44031E-03 -0.85592E-04 2582 0.145E-02 0.196E-01
RMM: 12 -0.163877973480E+04 0.19540E-02 -0.34450E-04 2410 0.109E-02 0.436E-02
RMM: 13 -0.163877970466E+04 0.30138E-04 -0.76969E-05 2131 0.542E-03 0.262E-02
RMM: 14 -0.163877968938E+04 0.15280E-04 -0.27223E-05 1594 0.289E-03 0.141E-02
RMM: 15 -0.163877968802E+04 0.13649E-05 -0.10701E-05 1384 0.189E-03
4273 T= 1474. E= -.14735880E+04 F= -.16387797E+04 E0= -.16387894E+04 EK= 0.54671E+02 SP= 0.11E+03 SK= 0.38E-01
Information: wavefunction orthogonal band 1209 0.8978
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163920892286E+04 -0.42923E+00 -0.12976E+00 2421 0.803E-01 0.587E-01
RMM: 2 -0.163926692924E+04 -0.58006E-01 -0.36270E-01 2928 0.305E-01 0.947E-01
RMM: 3 -0.163946853256E+04 -0.20160E+00 -0.54809E-02 2585 0.132E-01 0.261E+00
RMM: 4 -0.163949827244E+04 -0.29740E-01 -0.37683E-02 2479 0.107E-01 0.272E+00
RMM: 5 -0.163929797939E+04 0.20029E+00 -0.17756E-02 2496 0.778E-02 0.891E-01
RMM: 6 -0.163925122947E+04 0.46750E-01 -0.74639E-03 2489 0.508E-02 0.369E-01
RMM: 7 -0.163924849081E+04 0.27387E-02 -0.42344E-03 2505 0.372E-02 0.318E-01
RMM: 8 -0.163924993146E+04 -0.14407E-02 -0.23954E-03 2487 0.290E-02 0.301E-01
RMM: 9 -0.163925273582E+04 -0.28044E-02 -0.22646E-03 2600 0.234E-02 0.302E-01
RMM: 10 -0.163924712559E+04 0.56102E-02 -0.17731E-03 2603 0.216E-02 0.176E-01
RMM: 11 -0.163924627724E+04 0.84835E-03 -0.53901E-04 2438 0.153E-02 0.728E-02
RMM: 12 -0.163924617798E+04 0.99263E-04 -0.15106E-04 2288 0.837E-03 0.414E-02
RMM: 13 -0.163924615747E+04 0.20510E-04 -0.42937E-05 1767 0.420E-03 0.207E-02
RMM: 14 -0.163924615723E+04 0.24229E-06 -0.16448E-05 1470 0.238E-03
4274 T= 1478. E= -.14735898E+04 F= -.16392462E+04 E0= -.16392495E+04 EK= 0.54828E+02 SP= 0.11E+03 SK= 0.33E-01
Information: wavefunction orthogonal band 1205 0.8652
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163992393671E+04 -0.67778E+00 -0.12458E+00 2423 0.782E-01 0.575E-01
RMM: 2 -0.164010352999E+04 -0.17959E+00 -0.36626E-01 2921 0.303E-01 0.213E+00
RMM: 3 -0.164000451541E+04 0.99015E-01 -0.52022E-02 2580 0.130E-01 0.127E+00
RMM: 4 -0.164060505969E+04 -0.60054E+00 -0.52311E-02 2551 0.112E-01 0.373E+00
RMM: 5 -0.163997135884E+04 0.63370E+00 -0.26740E-02 2503 0.914E-02 0.716E-01
RMM: 6 -0.163996917786E+04 0.21810E-02 -0.94313E-03 2506 0.583E-02 0.475E-01
RMM: 7 -0.163996555201E+04 0.36258E-02 -0.50255E-03 2520 0.379E-02 0.363E-01
RMM: 8 -0.163996254306E+04 0.30089E-02 -0.22148E-03 2471 0.278E-02 0.215E-01
RMM: 9 -0.163996519362E+04 -0.26506E-02 -0.15580E-03 2522 0.221E-02 0.280E-01
RMM: 10 -0.163996255350E+04 0.26401E-02 -0.12819E-03 2570 0.184E-02 0.192E-01
RMM: 11 -0.163996131891E+04 0.12346E-02 -0.64791E-04 2497 0.148E-02 0.115E-01
RMM: 12 -0.163996096434E+04 0.35456E-03 -0.20945E-04 2312 0.952E-03 0.467E-02
RMM: 13 -0.163996092706E+04 0.37286E-04 -0.56830E-05 1941 0.486E-03 0.192E-02
RMM: 14 -0.163996092391E+04 0.31476E-05 -0.19732E-05 1533 0.252E-03
4275 T= 1489. E= -.14736066E+04 F= -.16399609E+04 E0= -.16399574E+04 EK= 0.55236E+02 SP= 0.11E+03 SK= 0.30E-01
Information: wavefunction orthogonal band 1204 0.8779
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164072170251E+04 -0.76078E+00 -0.12084E+00 2420 0.776E-01 0.569E-01
RMM: 2 -0.164084508400E+04 -0.12338E+00 -0.34709E-01 2928 0.298E-01 0.169E+00
RMM: 3 -0.164084248875E+04 0.25952E-02 -0.49817E-02 2593 0.126E-01 0.171E+00
RMM: 4 -0.164115384042E+04 -0.31135E+00 -0.42330E-02 2598 0.990E-02 0.269E+00
RMM: 5 -0.164080571631E+04 0.34812E+00 -0.24324E-02 2516 0.826E-02 0.117E+00
RMM: 6 -0.164076333597E+04 0.42380E-01 -0.11604E-02 2512 0.604E-02 0.521E-01
RMM: 7 -0.164075830724E+04 0.50287E-02 -0.45119E-03 2502 0.392E-02 0.272E-01
RMM: 8 -0.164075797376E+04 0.33349E-03 -0.17791E-03 2443 0.259E-02 0.212E-01
RMM: 9 -0.164075945452E+04 -0.14808E-02 -0.15008E-03 2548 0.218E-02 0.223E-01
RMM: 10 -0.164076032977E+04 -0.87524E-03 -0.15933E-03 2640 0.191E-02 0.269E-01
RMM: 11 -0.164075720232E+04 0.31274E-02 -0.83601E-04 2525 0.167E-02 0.122E-01
RMM: 12 -0.164075683198E+04 0.37034E-03 -0.29094E-04 2392 0.107E-02 0.534E-02
RMM: 13 -0.164075675335E+04 0.78631E-04 -0.75403E-05 2140 0.562E-03 0.337E-02
RMM: 14 -0.164075672901E+04 0.24343E-04 -0.26398E-05 1610 0.309E-03 0.160E-02
RMM: 15 -0.164075672744E+04 0.15643E-05 -0.10092E-05 1380 0.199E-03
4276 T= 1502. E= -.14736228E+04 F= -.16407567E+04 E0= -.16407495E+04 EK= 0.55734E+02 SP= 0.11E+03 SK= 0.29E-01
Information: wavefunction orthogonal band 1209 0.8695
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164144054781E+04 -0.68382E+00 -0.12305E+00 2420 0.783E-01 0.586E-01
RMM: 2 -0.164147653533E+04 -0.35988E-01 -0.33995E-01 2926 0.299E-01 0.413E-01
RMM: 3 -0.164197971016E+04 -0.50317E+00 -0.74377E-02 2545 0.148E-01 0.360E+00
RMM: 4 -0.164161526621E+04 0.36444E+00 -0.34200E-02 2494 0.105E-01 0.233E+00
RMM: 5 -0.164160015719E+04 0.15109E-01 -0.22208E-02 2506 0.851E-02 0.155E+00
RMM: 6 -0.164148574779E+04 0.11441E+00 -0.97884E-03 2523 0.549E-02 0.475E-01
RMM: 7 -0.164147869608E+04 0.70517E-02 -0.52669E-03 2525 0.403E-02 0.335E-01
RMM: 8 -0.164147624087E+04 0.24552E-02 -0.16580E-03 2422 0.260E-02 0.207E-01
RMM: 9 -0.164147739682E+04 -0.11560E-02 -0.12884E-03 2499 0.216E-02 0.221E-01
RMM: 10 -0.164148063893E+04 -0.32421E-02 -0.17221E-03 2673 0.199E-02 0.324E-01
RMM: 11 -0.164147592364E+04 0.47153E-02 -0.10099E-03 2574 0.179E-02 0.114E-01
RMM: 12 -0.164147580612E+04 0.11751E-03 -0.36164E-04 2439 0.117E-02 0.728E-02
RMM: 13 -0.164147564429E+04 0.16184E-03 -0.92353E-05 2232 0.634E-03 0.270E-02
RMM: 14 -0.164147563637E+04 0.79190E-05 -0.32424E-05 1646 0.305E-03
4277 T= 1514. E= -.14736331E+04 F= -.16414756E+04 E0= -.16414691E+04 EK= 0.56156E+02 SP= 0.11E+03 SK= 0.31E-01
Information: wavefunction orthogonal band 1207 0.8846
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164200394784E+04 -0.52830E+00 -0.12711E+00 2420 0.796E-01 0.605E-01
RMM: 2 -0.164206196287E+04 -0.58015E-01 -0.34769E-01 2914 0.303E-01 0.727E-01
RMM: 3 -0.164234176786E+04 -0.27980E+00 -0.60514E-02 2590 0.135E-01 0.279E+00
RMM: 4 -0.164250271573E+04 -0.16095E+00 -0.47937E-02 2498 0.117E-01 0.336E+00
RMM: 5 -0.164211775795E+04 0.38496E+00 -0.25426E-02 2490 0.915E-02 0.161E+00
RMM: 6 -0.164204245712E+04 0.75301E-01 -0.11886E-02 2485 0.662E-02 0.351E-01
RMM: 7 -0.164204326387E+04 -0.80674E-03 -0.57664E-03 2553 0.411E-02 0.318E-01
RMM: 8 -0.164204634023E+04 -0.30764E-02 -0.29113E-03 2505 0.293E-02 0.319E-01
RMM: 9 -0.164204338757E+04 0.29527E-02 -0.18454E-03 2525 0.224E-02 0.265E-01
RMM: 10 -0.164204124423E+04 0.21433E-02 -0.14775E-03 2545 0.213E-02 0.169E-01
RMM: 11 -0.164204041201E+04 0.83222E-03 -0.57143E-04 2448 0.156E-02 0.929E-02
RMM: 12 -0.164204024359E+04 0.16842E-03 -0.18119E-04 2315 0.928E-03 0.469E-02
RMM: 13 -0.164204022597E+04 0.17618E-04 -0.58346E-05 2011 0.471E-03 0.294E-02
RMM: 14 -0.164204020804E+04 0.17931E-04 -0.23136E-05 1570 0.283E-03 0.158E-02
RMM: 15 -0.164204020602E+04 0.20242E-05 -0.90614E-06 1381 0.182E-03
4278 T= 1521. E= -.14736332E+04 F= -.16420402E+04 E0= -.16420376E+04 EK= 0.56420E+02 SP= 0.11E+03 SK= 0.34E-01
Information: wavefunction orthogonal band 1200 0.8948
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164244964757E+04 -0.40944E+00 -0.13382E+00 2420 0.819E-01 0.599E-01
RMM: 2 -0.164256743023E+04 -0.11778E+00 -0.36461E-01 2911 0.310E-01 0.156E+00
RMM: 3 -0.164258649870E+04 -0.19068E-01 -0.53750E-02 2594 0.132E-01 0.185E+00
RMM: 4 -0.164287143839E+04 -0.28494E+00 -0.46578E-02 2580 0.106E-01 0.252E+00
RMM: 5 -0.164257463807E+04 0.29680E+00 -0.28673E-02 2532 0.891E-02 0.159E+00
RMM: 6 -0.164249215780E+04 0.82480E-01 -0.13776E-02 2499 0.674E-02 0.468E-01
RMM: 7 -0.164248943169E+04 0.27261E-02 -0.60614E-03 2545 0.427E-02 0.284E-01
RMM: 8 -0.164248974534E+04 -0.31364E-03 -0.22315E-03 2449 0.287E-02 0.264E-01
RMM: 9 -0.164249266967E+04 -0.29243E-02 -0.20725E-03 2572 0.245E-02 0.312E-01
RMM: 10 -0.164248949863E+04 0.31710E-02 -0.16980E-03 2589 0.210E-02 0.198E-01
RMM: 11 -0.164248751231E+04 0.19863E-02 -0.59960E-04 2450 0.160E-02 0.950E-02
RMM: 12 -0.164248743030E+04 0.82011E-04 -0.19132E-04 2312 0.930E-03 0.549E-02
RMM: 13 -0.164248738002E+04 0.50280E-04 -0.56330E-05 1997 0.507E-03 0.198E-02
RMM: 14 -0.164248738020E+04 -0.18254E-06 -0.21141E-05 1536 0.268E-03
4279 T= 1524. E= -.14736309E+04 F= -.16424874E+04 E0= -.16424897E+04 EK= 0.56548E+02 SP= 0.11E+03 SK= 0.39E-01
Information: wavefunction orthogonal band 1207 0.8881
Information: wavefunction orthogonal band 1210 0.8566
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164287394233E+04 -0.38656E+00 -0.12642E+00 2420 0.813E-01 0.577E-01
RMM: 2 -0.164290635672E+04 -0.32414E-01 -0.33313E-01 2922 0.298E-01 0.341E-01
RMM: 3 -0.164320791069E+04 -0.30155E+00 -0.64142E-02 2560 0.140E-01 0.247E+00
RMM: 4 -0.164299008168E+04 0.21783E+00 -0.26327E-02 2476 0.934E-02 0.162E+00
RMM: 5 -0.164296756031E+04 0.22521E-01 -0.13829E-02 2517 0.668E-02 0.135E+00
RMM: 6 -0.164292323032E+04 0.44330E-01 -0.71532E-03 2574 0.445E-02 0.559E-01
RMM: 7 -0.164290994564E+04 0.13285E-01 -0.35032E-03 2476 0.357E-02 0.292E-01
RMM: 8 -0.164290924117E+04 0.70447E-03 -0.13670E-03 2418 0.242E-02 0.215E-01
RMM: 9 -0.164291438259E+04 -0.51414E-02 -0.19732E-03 2642 0.227E-02 0.377E-01
RMM: 10 -0.164290911344E+04 0.52692E-02 -0.16581E-03 2644 0.210E-02 0.154E-01
RMM: 11 -0.164290864842E+04 0.46502E-03 -0.65223E-04 2492 0.155E-02 0.975E-02
RMM: 12 -0.164290839256E+04 0.25585E-03 -0.23065E-04 2393 0.960E-03 0.547E-02
RMM: 13 -0.164290829935E+04 0.93217E-04 -0.58089E-05 2043 0.506E-03 0.290E-02
RMM: 14 -0.164290828411E+04 0.15238E-04 -0.17613E-05 1461 0.263E-03 0.168E-02
RMM: 15 -0.164290828316E+04 0.94387E-06 -0.75179E-06 1376 0.170E-03
4280 T= 1526. E= -.14736300E+04 F= -.16429083E+04 E0= -.16429137E+04 EK= 0.56625E+02 SP= 0.11E+03 SK= 0.45E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164332296959E+04 -0.41469E+00 -0.12385E+00 2420 0.798E-01 0.588E-01
RMM: 2 -0.164337529793E+04 -0.52328E-01 -0.34038E-01 2915 0.297E-01 0.618E-01
RMM: 3 -0.164367026167E+04 -0.29496E+00 -0.60328E-02 2583 0.134E-01 0.245E+00
RMM: 4 -0.164347246215E+04 0.19780E+00 -0.35280E-02 2468 0.108E-01 0.205E+00
RMM: 5 -0.164351498482E+04 -0.42523E-01 -0.17647E-02 2512 0.756E-02 0.213E+00
RMM: 6 -0.164335978711E+04 0.15520E+00 -0.89327E-03 2479 0.565E-02 0.328E-01
RMM: 7 -0.164335893759E+04 0.84952E-03 -0.32751E-03 2496 0.365E-02 0.246E-01
RMM: 8 -0.164335940669E+04 -0.46910E-03 -0.20355E-03 2515 0.252E-02 0.207E-01
RMM: 9 -0.164336485059E+04 -0.54439E-02 -0.23225E-03 2651 0.227E-02 0.334E-01
RMM: 10 -0.164335918470E+04 0.56659E-02 -0.15959E-03 2611 0.206E-02 0.193E-01
RMM: 11 -0.164335806151E+04 0.11232E-02 -0.68190E-04 2486 0.161E-02 0.814E-02
RMM: 12 -0.164335795078E+04 0.11073E-03 -0.16760E-04 2315 0.884E-03 0.472E-02
RMM: 13 -0.164335791310E+04 0.37683E-04 -0.53911E-05 1915 0.459E-03 0.226E-02
RMM: 14 -0.164335791010E+04 0.29943E-05 -0.18489E-05 1464 0.265E-03
4281 T= 1528. E= -.14736401E+04 F= -.16433579E+04 E0= -.16433628E+04 EK= 0.56695E+02 SP= 0.11E+03 SK= 0.51E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164369700002E+04 -0.33909E+00 -0.12434E+00 2421 0.790E-01 0.577E-01
RMM: 2 -0.164384254085E+04 -0.14554E+00 -0.35724E-01 2905 0.302E-01 0.186E+00
RMM: 3 -0.164379399914E+04 0.48542E-01 -0.50864E-02 2601 0.129E-01 0.156E+00
RMM: 4 -0.164382287732E+04 -0.28878E-01 -0.31516E-02 2539 0.981E-02 0.135E+00
RMM: 5 -0.164387168165E+04 -0.48804E-01 -0.16280E-02 2506 0.683E-02 0.174E+00
RMM: 6 -0.164373548888E+04 0.13619E+00 -0.77238E-03 2491 0.501E-02 0.349E-01
RMM: 7 -0.164373529648E+04 0.19240E-03 -0.33469E-03 2500 0.351E-02 0.286E-01
RMM: 8 -0.164373407239E+04 0.12241E-02 -0.18921E-03 2495 0.251E-02 0.190E-01
RMM: 9 -0.164373552255E+04 -0.14502E-02 -0.13041E-03 2516 0.214E-02 0.227E-01
RMM: 10 -0.164373598806E+04 -0.46551E-03 -0.11513E-03 2583 0.171E-02 0.214E-01
RMM: 11 -0.164373340815E+04 0.25799E-02 -0.60948E-04 2512 0.144E-02 0.802E-02
RMM: 12 -0.164373327926E+04 0.12889E-03 -0.15377E-04 2300 0.806E-03 0.420E-02
RMM: 13 -0.164373321628E+04 0.62987E-04 -0.53795E-05 1922 0.412E-03 0.242E-02
RMM: 14 -0.164373319870E+04 0.17575E-04 -0.16356E-05 1421 0.257E-03 0.131E-02
RMM: 15 -0.164373319718E+04 0.15164E-05 -0.72988E-06 1377 0.171E-03
4282 T= 1527. E= -.14736577E+04 F= -.16437332E+04 E0= -.16437360E+04 EK= 0.56657E+02 SP= 0.11E+03 SK= 0.59E-01
Information: wavefunction orthogonal band 1201 0.8976
Information: wavefunction orthogonal band 1209 0.8772
Information: wavefunction orthogonal band 1210 0.8771
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164379607723E+04 -0.62879E-01 -0.12359E+00 2421 0.801E-01 0.591E-01
RMM: 2 -0.164393005790E+04 -0.13398E+00 -0.32734E-01 2889 0.301E-01 0.167E+00
RMM: 3 -0.164393219824E+04 -0.21403E-02 -0.52035E-02 2603 0.129E-01 0.199E+00
RMM: 4 -0.164397426360E+04 -0.42065E-01 -0.44433E-02 2504 0.112E-01 0.188E+00
RMM: 5 -0.164404778947E+04 -0.73526E-01 -0.26341E-02 2529 0.868E-02 0.186E+00
RMM: 6 -0.164383636482E+04 0.21142E+00 -0.11215E-02 2489 0.600E-02 0.478E-01
RMM: 7 -0.164383284479E+04 0.35200E-02 -0.52710E-03 2518 0.420E-02 0.322E-01
RMM: 8 -0.164383950264E+04 -0.66578E-02 -0.37560E-03 2538 0.307E-02 0.529E-01
RMM: 9 -0.164383047799E+04 0.90246E-02 -0.23949E-03 2528 0.272E-02 0.228E-01
RMM: 10 -0.164382937068E+04 0.11073E-02 -0.11144E-03 2484 0.211E-02 0.141E-01
RMM: 11 -0.164382918470E+04 0.18597E-03 -0.51829E-04 2436 0.152E-02 0.898E-02
RMM: 12 -0.164382906230E+04 0.12241E-03 -0.17871E-04 2332 0.912E-03 0.419E-02
RMM: 13 -0.164382903414E+04 0.28158E-04 -0.56781E-05 1991 0.462E-03 0.299E-02
RMM: 14 -0.164382901351E+04 0.20632E-04 -0.24170E-05 1580 0.283E-03 0.182E-02
RMM: 15 -0.164382900881E+04 0.47018E-05 -0.94151E-06 1378 0.193E-03
4283 T= 1518. E= -.14736602E+04 F= -.16438290E+04 E0= -.16438306E+04 EK= 0.56330E+02 SP= 0.11E+03 SK= 0.65E-01
Information: wavefunction orthogonal band 1207 0.8956
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164352082087E+04 0.30819E+00 -0.12513E+00 2422 0.820E-01 0.618E-01
RMM: 2 -0.164368589696E+04 -0.16508E+00 -0.30846E-01 2870 0.304E-01 0.208E+00
RMM: 3 -0.164361818636E+04 0.67711E-01 -0.52299E-02 2605 0.130E-01 0.162E+00
RMM: 4 -0.164373278465E+04 -0.11460E+00 -0.30430E-02 2523 0.972E-02 0.185E+00
RMM: 5 -0.164359528892E+04 0.13750E+00 -0.12703E-02 2469 0.648E-02 0.904E-01
RMM: 6 -0.164355766683E+04 0.37622E-01 -0.74847E-03 2502 0.484E-02 0.393E-01
RMM: 7 -0.164355345526E+04 0.42116E-02 -0.29085E-03 2455 0.337E-02 0.265E-01
RMM: 8 -0.164356199484E+04 -0.85396E-02 -0.35474E-03 2619 0.284E-02 0.488E-01
RMM: 9 -0.164355302781E+04 0.89670E-02 -0.22065E-03 2575 0.250E-02 0.215E-01
RMM: 10 -0.164355299025E+04 0.37553E-04 -0.14257E-03 2569 0.210E-02 0.177E-01
RMM: 11 -0.164355199845E+04 0.99181E-03 -0.55157E-04 2462 0.148E-02 0.818E-02
RMM: 12 -0.164355188859E+04 0.10985E-03 -0.15540E-04 2298 0.826E-03 0.495E-02
RMM: 13 -0.164355181598E+04 0.72610E-04 -0.44033E-05 1816 0.420E-03 0.205E-02
RMM: 14 -0.164355181204E+04 0.39385E-05 -0.17426E-05 1450 0.249E-03
4284 T= 1499. E= -.14736523E+04 F= -.16435518E+04 E0= -.16435536E+04 EK= 0.55628E+02 SP= 0.11E+03 SK= 0.67E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164297684492E+04 0.57497E+00 -0.12432E+00 2421 0.821E-01 0.601E-01
RMM: 2 -0.164301295857E+04 -0.36114E-01 -0.29472E-01 2876 0.300E-01 0.594E-01
RMM: 3 -0.164360197843E+04 -0.58902E+00 -0.69117E-02 2557 0.144E-01 0.420E+00
RMM: 4 -0.164319377883E+04 0.40820E+00 -0.34708E-02 2466 0.111E-01 0.203E+00
RMM: 5 -0.164301549901E+04 0.17828E+00 -0.12784E-02 2490 0.717E-02 0.611E-01
RMM: 6 -0.164301080078E+04 0.46982E-02 -0.64144E-03 2491 0.492E-02 0.367E-01
RMM: 7 -0.164301253802E+04 -0.17372E-02 -0.34860E-03 2510 0.329E-02 0.369E-01
RMM: 8 -0.164301158518E+04 0.95284E-03 -0.25833E-03 2567 0.251E-02 0.275E-01
RMM: 9 -0.164300796034E+04 0.36248E-02 -0.15636E-03 2536 0.218E-02 0.181E-01
RMM: 10 -0.164300824107E+04 -0.28072E-03 -0.96208E-04 2528 0.185E-02 0.172E-01
RMM: 11 -0.164300936419E+04 -0.11231E-02 -0.91526E-04 2615 0.152E-02 0.209E-01
RMM: 12 -0.164300729638E+04 0.20678E-02 -0.37419E-04 2461 0.112E-02 0.517E-02
RMM: 13 -0.164300725250E+04 0.43882E-04 -0.80097E-05 2186 0.572E-03 0.338E-02
RMM: 14 -0.164300722756E+04 0.24937E-04 -0.37493E-05 1688 0.316E-03 0.204E-02
RMM: 15 -0.164300722195E+04 0.56139E-05 -0.94960E-06 1378 0.198E-03
4285 T= 1474. E= -.14736367E+04 F= -.16430072E+04 E0= -.16430105E+04 EK= 0.54672E+02 SP= 0.11E+03 SK= 0.64E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164244992088E+04 0.55731E+00 -0.12696E+00 2421 0.811E-01 0.571E-01
RMM: 2 -0.164253712472E+04 -0.87204E-01 -0.32515E-01 2887 0.303E-01 0.128E+00
RMM: 3 -0.164260899927E+04 -0.71875E-01 -0.51100E-02 2616 0.128E-01 0.215E+00
RMM: 4 -0.164257364293E+04 0.35356E-01 -0.35369E-02 2503 0.103E-01 0.135E+00
RMM: 5 -0.164249087941E+04 0.82764E-01 -0.12122E-02 2456 0.692E-02 0.465E-01
RMM: 6 -0.164253233187E+04 -0.41452E-01 -0.67891E-03 2522 0.417E-02 0.983E-01
RMM: 7 -0.164248548278E+04 0.46849E-01 -0.34994E-03 2493 0.329E-02 0.272E-01
RMM: 8 -0.164249030769E+04 -0.48249E-02 -0.27189E-03 2550 0.279E-02 0.385E-01
RMM: 9 -0.164248623151E+04 0.40762E-02 -0.21051E-03 2587 0.237E-02 0.265E-01
RMM: 10 -0.164248434905E+04 0.18825E-02 -0.11254E-03 2515 0.198E-02 0.158E-01
RMM: 11 -0.164248409268E+04 0.25636E-03 -0.50399E-04 2467 0.143E-02 0.987E-02
RMM: 12 -0.164248381992E+04 0.27277E-03 -0.20233E-04 2349 0.910E-03 0.518E-02
RMM: 13 -0.164248372297E+04 0.96951E-04 -0.50707E-05 1942 0.479E-03 0.207E-02
RMM: 14 -0.164248371550E+04 0.74662E-05 -0.16983E-05 1450 0.243E-03
4286 T= 1449. E= -.14736184E+04 F= -.16424837E+04 E0= -.16424899E+04 EK= 0.53771E+02 SP= 0.12E+03 SK= 0.53E-01
Information: wavefunction orthogonal band 1209 0.8966
Information: wavefunction orthogonal band 1210 0.8788
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164224625598E+04 0.23747E+00 -0.12194E+00 2422 0.789E-01 0.535E-01
RMM: 2 -0.164236449910E+04 -0.11824E+00 -0.32323E-01 2908 0.296E-01 0.161E+00
RMM: 3 -0.164233705609E+04 0.27443E-01 -0.47409E-02 2617 0.123E-01 0.152E+00
RMM: 4 -0.164239664003E+04 -0.59584E-01 -0.30599E-02 2538 0.943E-02 0.133E+00
RMM: 5 -0.164239476104E+04 0.18790E-02 -0.15183E-02 2490 0.666E-02 0.157E+00
RMM: 6 -0.164228080347E+04 0.11396E+00 -0.72555E-03 2491 0.489E-02 0.275E-01
RMM: 7 -0.164228134194E+04 -0.53848E-03 -0.35359E-03 2491 0.361E-02 0.269E-01
RMM: 8 -0.164228771426E+04 -0.63723E-02 -0.31793E-03 2592 0.285E-02 0.415E-01
RMM: 9 -0.164228103578E+04 0.66785E-02 -0.19855E-03 2566 0.235E-02 0.217E-01
RMM: 10 -0.164228014375E+04 0.89203E-03 -0.89687E-04 2493 0.186E-02 0.115E-01
RMM: 11 -0.164228016157E+04 -0.17826E-04 -0.36717E-04 2446 0.118E-02 0.902E-02
RMM: 12 -0.164227978634E+04 0.37523E-03 -0.12351E-04 2300 0.714E-03 0.288E-02
RMM: 13 -0.164227977543E+04 0.10909E-04 -0.35670E-05 1695 0.366E-03 0.204E-02
RMM: 14 -0.164227976995E+04 0.54822E-05 -0.12718E-05 1401 0.223E-03
4287 T= 1435. E= -.14736083E+04 F= -.16422798E+04 E0= -.16422888E+04 EK= 0.53231E+02 SP= 0.12E+03 SK= 0.40E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164252812170E+04 -0.24835E+00 -0.11820E+00 2421 0.769E-01 0.522E-01
RMM: 2 -0.164259023525E+04 -0.62114E-01 -0.32834E-01 2925 0.290E-01 0.990E-01
RMM: 3 -0.164270770004E+04 -0.11746E+00 -0.46711E-02 2605 0.122E-01 0.228E+00
RMM: 4 -0.164262627810E+04 0.81422E-01 -0.28964E-02 2513 0.945E-02 0.120E+00
RMM: 5 -0.164258227486E+04 0.44003E-01 -0.10196E-02 2454 0.628E-02 0.650E-01
RMM: 6 -0.164257940806E+04 0.28668E-02 -0.50347E-03 2541 0.363E-02 0.638E-01
RMM: 7 -0.164256551110E+04 0.13897E-01 -0.32533E-03 2500 0.328E-02 0.320E-01
RMM: 8 -0.164257138780E+04 -0.58767E-02 -0.34073E-03 2631 0.293E-02 0.445E-01
RMM: 9 -0.164256356260E+04 0.78252E-02 -0.24018E-03 2602 0.253E-02 0.201E-01
RMM: 10 -0.164256282874E+04 0.73386E-03 -0.10928E-03 2503 0.199E-02 0.161E-01
RMM: 11 -0.164256238816E+04 0.44059E-03 -0.48276E-04 2457 0.142E-02 0.897E-02
RMM: 12 -0.164256215446E+04 0.23369E-03 -0.16324E-04 2328 0.821E-03 0.420E-02
RMM: 13 -0.164256208752E+04 0.66946E-04 -0.38936E-05 1738 0.409E-03 0.211E-02
RMM: 14 -0.164256207857E+04 0.89521E-05 -0.13036E-05 1384 0.226E-03
4288 T= 1435. E= -.14736170E+04 F= -.16425621E+04 E0= -.16425736E+04 EK= 0.53218E+02 SP= 0.12E+03 SK= 0.27E-01
Information: wavefunction orthogonal band 1203 0.8996
Information: wavefunction orthogonal band 1206 0.8949
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164324785178E+04 -0.68576E+00 -0.11257E+00 2421 0.745E-01 0.526E-01
RMM: 2 -0.164328885303E+04 -0.41001E-01 -0.32275E-01 2928 0.283E-01 0.498E-01
RMM: 3 -0.164359984517E+04 -0.31099E+00 -0.56589E-02 2575 0.129E-01 0.236E+00
RMM: 4 -0.164334754586E+04 0.25230E+00 -0.31834E-02 2461 0.996E-02 0.133E+00
RMM: 5 -0.164328543948E+04 0.62106E-01 -0.11689E-02 2465 0.681E-02 0.507E-01
RMM: 6 -0.164333423949E+04 -0.48800E-01 -0.65219E-03 2611 0.395E-02 0.130E+00
RMM: 7 -0.164328471172E+04 0.49528E-01 -0.39512E-03 2497 0.341E-02 0.341E-01
RMM: 8 -0.164328719071E+04 -0.24790E-02 -0.24723E-03 2536 0.284E-02 0.355E-01
RMM: 9 -0.164328264515E+04 0.45456E-02 -0.16640E-03 2549 0.213E-02 0.231E-01
RMM: 10 -0.164328127846E+04 0.13667E-02 -0.94301E-04 2506 0.185E-02 0.141E-01
RMM: 11 -0.164328098897E+04 0.28949E-03 -0.43017E-04 2443 0.137E-02 0.901E-02
RMM: 12 -0.164328086552E+04 0.12345E-03 -0.15076E-04 2303 0.848E-03 0.451E-02
RMM: 13 -0.164328083706E+04 0.28463E-04 -0.42819E-05 1803 0.441E-03 0.223E-02
RMM: 14 -0.164328083408E+04 0.29787E-05 -0.15517E-05 1419 0.248E-03
4289 T= 1447. E= -.14736379E+04 F= -.16432808E+04 E0= -.16432963E+04 EK= 0.53685E+02 SP= 0.12E+03 SK= 0.17E-01
Information: wavefunction orthogonal band 1203 0.8767
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164414251650E+04 -0.86168E+00 -0.10870E+00 2424 0.727E-01 0.549E-01
RMM: 2 -0.164417668031E+04 -0.34164E-01 -0.31218E-01 2940 0.279E-01 0.411E-01
RMM: 3 -0.164473255264E+04 -0.55587E+00 -0.65185E-02 2543 0.138E-01 0.345E+00
RMM: 4 -0.164427826854E+04 0.45428E+00 -0.30010E-02 2452 0.103E-01 0.209E+00
RMM: 5 -0.164422372517E+04 0.54543E-01 -0.13874E-02 2518 0.683E-02 0.101E+00
RMM: 6 -0.164418687675E+04 0.36848E-01 -0.83245E-03 2527 0.501E-02 0.444E-01
RMM: 7 -0.164417597088E+04 0.10906E-01 -0.34364E-03 2464 0.354E-02 0.271E-01
RMM: 8 -0.164417584024E+04 0.13064E-03 -0.14238E-03 2491 0.224E-02 0.185E-01
RMM: 9 -0.164417780349E+04 -0.19632E-02 -0.14537E-03 2587 0.185E-02 0.277E-01
RMM: 10 -0.164417511388E+04 0.26896E-02 -0.11344E-03 2574 0.180E-02 0.176E-01
RMM: 11 -0.164417461793E+04 0.49595E-03 -0.52066E-04 2500 0.142E-02 0.883E-02
RMM: 12 -0.164417446836E+04 0.14957E-03 -0.16449E-04 2298 0.849E-03 0.415E-02
RMM: 13 -0.164417443980E+04 0.28563E-04 -0.44762E-05 1800 0.428E-03 0.240E-02
RMM: 14 -0.164417442492E+04 0.14883E-04 -0.16118E-05 1439 0.238E-03 0.123E-02
RMM: 15 -0.164417442290E+04 0.20167E-05 -0.59753E-06 1343 0.147E-03
4290 T= 1466. E= -.14736591E+04 F= -.16441744E+04 E0= -.16441968E+04 EK= 0.54371E+02 SP= 0.12E+03 SK= 0.11E-01
Information: wavefunction orthogonal band 1210 0.8860
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164489027331E+04 -0.71585E+00 -0.11009E+00 2422 0.730E-01 0.537E-01
RMM: 2 -0.164496649006E+04 -0.76217E-01 -0.31151E-01 2941 0.282E-01 0.125E+00
RMM: 3 -0.164501042525E+04 -0.43935E-01 -0.43200E-02 2588 0.118E-01 0.175E+00
RMM: 4 -0.164522393635E+04 -0.21351E+00 -0.32539E-02 2506 0.962E-02 0.257E+00
RMM: 5 -0.164493824550E+04 0.28569E+00 -0.15034E-02 2490 0.710E-02 0.547E-01
RMM: 6 -0.164492724877E+04 0.10997E-01 -0.67916E-03 2507 0.464E-02 0.405E-01
RMM: 7 -0.164492467572E+04 0.25730E-02 -0.32727E-03 2494 0.331E-02 0.325E-01
RMM: 8 -0.164492373706E+04 0.93866E-03 -0.15173E-03 2469 0.242E-02 0.190E-01
RMM: 9 -0.164492594293E+04 -0.22059E-02 -0.14614E-03 2572 0.189E-02 0.253E-01
RMM: 10 -0.164492216763E+04 0.37753E-02 -0.89270E-04 2541 0.172E-02 0.103E-01
RMM: 11 -0.164492194706E+04 0.22057E-03 -0.32850E-04 2437 0.116E-02 0.663E-02
RMM: 12 -0.164492185474E+04 0.92316E-04 -0.88659E-05 2197 0.636E-03 0.284E-02
RMM: 13 -0.164492183964E+04 0.15105E-04 -0.30930E-05 1623 0.313E-03 0.151E-02
RMM: 14 -0.164492183736E+04 0.22806E-05 -0.98735E-06 1378 0.191E-03
4291 T= 1481. E= -.14736709E+04 F= -.16449218E+04 E0= -.16449519E+04 EK= 0.54949E+02 SP= 0.12E+03 SK= 0.84E-02
Information: wavefunction orthogonal band 1208 0.8876
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164529060683E+04 -0.36877E+00 -0.11548E+00 2422 0.751E-01 0.564E-01
RMM: 2 -0.164534747373E+04 -0.56867E-01 -0.31513E-01 2910 0.288E-01 0.817E-01
RMM: 3 -0.164552352833E+04 -0.17605E+00 -0.51396E-02 2578 0.126E-01 0.230E+00
RMM: 4 -0.164561997655E+04 -0.96448E-01 -0.34653E-02 2495 0.103E-01 0.302E+00
RMM: 5 -0.164535187191E+04 0.26810E+00 -0.15340E-02 2466 0.752E-02 0.742E-01
RMM: 6 -0.164532998571E+04 0.21886E-01 -0.73368E-03 2508 0.497E-02 0.391E-01
RMM: 7 -0.164532581411E+04 0.41716E-02 -0.34026E-03 2475 0.343E-02 0.312E-01
RMM: 8 -0.164532625942E+04 -0.44532E-03 -0.19883E-03 2509 0.255E-02 0.268E-01
RMM: 9 -0.164532506789E+04 0.11915E-02 -0.14428E-03 2536 0.196E-02 0.239E-01
RMM: 10 -0.164532341776E+04 0.16501E-02 -0.93400E-04 2529 0.181E-02 0.136E-01
RMM: 11 -0.164532317687E+04 0.24089E-03 -0.42413E-04 2457 0.134E-02 0.731E-02
RMM: 12 -0.164532309084E+04 0.86026E-04 -0.13861E-04 2292 0.790E-03 0.420E-02
RMM: 13 -0.164532305039E+04 0.40448E-04 -0.43196E-05 1757 0.405E-03 0.197E-02
RMM: 14 -0.164532304578E+04 0.46108E-05 -0.14344E-05 1395 0.232E-03
4292 T= 1488. E= -.14736733E+04 F= -.16453230E+04 E0= -.16453592E+04 EK= 0.55207E+02 SP= 0.12E+03 SK= 0.69E-02
Information: wavefunction orthogonal band 1207 0.8827
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164535413991E+04 -0.31090E-01 -0.12228E+00 2423 0.765E-01 0.557E-01
RMM: 2 -0.164553524837E+04 -0.18111E+00 -0.34959E-01 2906 0.299E-01 0.222E+00
RMM: 3 -0.164541862330E+04 0.11663E+00 -0.50448E-02 2569 0.129E-01 0.113E+00
RMM: 4 -0.164555037296E+04 -0.13175E+00 -0.27935E-02 2590 0.880E-02 0.159E+00
RMM: 5 -0.164542026002E+04 0.13011E+00 -0.12383E-02 2468 0.610E-02 0.857E-01
RMM: 6 -0.164539364627E+04 0.26614E-01 -0.68518E-03 2500 0.468E-02 0.365E-01
RMM: 7 -0.164539318586E+04 0.46041E-03 -0.40305E-03 2567 0.321E-02 0.322E-01
RMM: 8 -0.164539844811E+04 -0.52623E-02 -0.33402E-03 2594 0.287E-02 0.398E-01
RMM: 9 -0.164539053806E+04 0.79101E-02 -0.21421E-03 2566 0.243E-02 0.188E-01
RMM: 10 -0.164538977131E+04 0.76675E-03 -0.91703E-04 2484 0.186E-02 0.136E-01
RMM: 11 -0.164538943420E+04 0.33711E-03 -0.35426E-04 2432 0.123E-02 0.729E-02
RMM: 12 -0.164538931302E+04 0.12118E-03 -0.12172E-04 2296 0.722E-03 0.364E-02
RMM: 13 -0.164538927304E+04 0.39981E-04 -0.33857E-05 1673 0.367E-03 0.187E-02
RMM: 14 -0.164538926578E+04 0.72605E-05 -0.13805E-05 1391 0.225E-03
4293 T= 1487. E= -.14736552E+04 F= -.16453893E+04 E0= -.16454277E+04 EK= 0.55160E+02 SP= 0.12E+03 SK= 0.58E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164532736651E+04 0.61907E-01 -0.12883E+00 2423 0.775E-01 0.557E-01
RMM: 2 -0.164539554116E+04 -0.68175E-01 -0.36582E-01 2931 0.304E-01 0.881E-01
RMM: 3 -0.164556159232E+04 -0.16605E+00 -0.54127E-02 2596 0.130E-01 0.260E+00
RMM: 4 -0.164547870417E+04 0.82888E-01 -0.36766E-02 2504 0.105E-01 0.144E+00
RMM: 5 -0.164548431008E+04 -0.56059E-02 -0.17036E-02 2481 0.758E-02 0.150E+00
RMM: 6 -0.164536997728E+04 0.11433E+00 -0.75240E-03 2479 0.493E-02 0.418E-01
RMM: 7 -0.164536750902E+04 0.24683E-02 -0.37250E-03 2487 0.374E-02 0.321E-01
RMM: 8 -0.164536735087E+04 0.15815E-03 -0.20178E-03 2549 0.245E-02 0.243E-01
RMM: 9 -0.164536864253E+04 -0.12917E-02 -0.20706E-03 2604 0.228E-02 0.309E-01
RMM: 10 -0.164536548143E+04 0.31611E-02 -0.12878E-03 2572 0.196E-02 0.141E-01
RMM: 11 -0.164536512598E+04 0.35545E-03 -0.49000E-04 2475 0.141E-02 0.699E-02
RMM: 12 -0.164536505650E+04 0.69477E-04 -0.16119E-04 2357 0.797E-03 0.459E-02
RMM: 13 -0.164536495456E+04 0.10194E-03 -0.51127E-05 1921 0.435E-03 0.210E-02
RMM: 14 -0.164536494392E+04 0.10646E-04 -0.15865E-05 1413 0.251E-03 0.117E-02
RMM: 15 -0.164536494271E+04 0.12071E-05 -0.67091E-06 1376 0.159E-03
4294 T= 1484. E= -.14736354E+04 F= -.16453649E+04 E0= -.16454021E+04 EK= 0.55036E+02 SP= 0.12E+03 SK= 0.46E-02
Information: wavefunction orthogonal band 1209 0.8984
Information: wavefunction orthogonal band 1210 0.8869
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164549826937E+04 -0.13333E+00 -0.13218E+00 2422 0.791E-01 0.547E-01
RMM: 2 -0.164557653607E+04 -0.78267E-01 -0.38031E-01 2936 0.307E-01 0.104E+00
RMM: 3 -0.164565634512E+04 -0.79809E-01 -0.52474E-02 2606 0.129E-01 0.201E+00
RMM: 4 -0.164583663990E+04 -0.18029E+00 -0.34651E-02 2525 0.994E-02 0.268E+00
RMM: 5 -0.164557699972E+04 0.25964E+00 -0.16601E-02 2473 0.749E-02 0.800E-01
RMM: 6 -0.164554158741E+04 0.35412E-01 -0.72557E-03 2492 0.503E-02 0.364E-01
RMM: 7 -0.164554029991E+04 0.12875E-02 -0.43040E-03 2574 0.336E-02 0.305E-01
RMM: 8 -0.164554042310E+04 -0.12319E-03 -0.25684E-03 2517 0.273E-02 0.274E-01
RMM: 9 -0.164553944958E+04 0.97352E-03 -0.19701E-03 2564 0.230E-02 0.307E-01
RMM: 10 -0.164553736146E+04 0.20881E-02 -0.10477E-03 2511 0.195E-02 0.157E-01
RMM: 11 -0.164553688535E+04 0.47611E-03 -0.47125E-04 2455 0.143E-02 0.826E-02
RMM: 12 -0.164553680250E+04 0.82848E-04 -0.16009E-04 2318 0.841E-03 0.510E-02
RMM: 13 -0.164553676452E+04 0.37984E-04 -0.45603E-05 1811 0.450E-03 0.184E-02
RMM: 14 -0.164553676246E+04 0.20637E-05 -0.17317E-05 1452 0.249E-03
4295 T= 1486. E= -.14736280E+04 F= -.16455368E+04 E0= -.16455697E+04 EK= 0.55111E+02 SP= 0.12E+03 SK= 0.35E-02
Information: wavefunction orthogonal band 1207 0.8898
Information: wavefunction orthogonal band 1208 0.8649
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164601341411E+04 -0.47665E+00 -0.12613E+00 2421 0.788E-01 0.580E-01
RMM: 2 -0.164606159926E+04 -0.48185E-01 -0.35182E-01 2928 0.298E-01 0.594E-01
RMM: 3 -0.164639241313E+04 -0.33081E+00 -0.61269E-02 2557 0.136E-01 0.267E+00
RMM: 4 -0.164623505283E+04 0.15736E+00 -0.30296E-02 2464 0.101E-01 0.236E+00
RMM: 5 -0.164607174690E+04 0.16331E+00 -0.12653E-02 2524 0.661E-02 0.827E-01
RMM: 6 -0.164605549889E+04 0.16248E-01 -0.78264E-03 2505 0.497E-02 0.486E-01
RMM: 7 -0.164605485934E+04 0.63954E-03 -0.40805E-03 2502 0.364E-02 0.377E-01
RMM: 8 -0.164605695272E+04 -0.20934E-02 -0.29761E-03 2554 0.285E-02 0.353E-01
RMM: 9 -0.164605049221E+04 0.64605E-02 -0.18504E-03 2550 0.223E-02 0.225E-01
RMM: 10 -0.164604972496E+04 0.76725E-03 -0.11464E-03 2524 0.203E-02 0.143E-01
RMM: 11 -0.164604936642E+04 0.35854E-03 -0.56329E-04 2482 0.149E-02 0.824E-02
RMM: 12 -0.164604920581E+04 0.16061E-03 -0.19031E-04 2375 0.875E-03 0.556E-02
RMM: 13 -0.164604909852E+04 0.10729E-03 -0.56353E-05 2003 0.479E-03 0.253E-02
RMM: 14 -0.164604908703E+04 0.11491E-04 -0.18447E-05 1465 0.262E-03 0.142E-02
RMM: 15 -0.164604908604E+04 0.98573E-06 -0.78133E-06 1378 0.173E-03
4296 T= 1496. E= -.14736446E+04 F= -.16460491E+04 E0= -.16460764E+04 EK= 0.55515E+02 SP= 0.12E+03 SK= 0.30E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164666683176E+04 -0.61774E+00 -0.12627E+00 2422 0.788E-01 0.596E-01
RMM: 2 -0.164675059300E+04 -0.83761E-01 -0.35712E-01 2924 0.300E-01 0.117E+00
RMM: 3 -0.164686032654E+04 -0.10973E+00 -0.53339E-02 2592 0.130E-01 0.248E+00
RMM: 4 -0.164683670511E+04 0.23621E-01 -0.38104E-02 2512 0.107E-01 0.143E+00
RMM: 5 -0.164672679137E+04 0.10991E+00 -0.14619E-02 2462 0.739E-02 0.692E-01
RMM: 6 -0.164671005780E+04 0.16734E-01 -0.52879E-03 2617 0.370E-02 0.418E-01
RMM: 7 -0.164670471556E+04 0.53422E-02 -0.26766E-03 2476 0.309E-02 0.274E-01
RMM: 8 -0.164670585793E+04 -0.11424E-02 -0.16117E-03 2488 0.237E-02 0.254E-01
RMM: 9 -0.164670665833E+04 -0.80040E-03 -0.18250E-03 2615 0.216E-02 0.313E-01
RMM: 10 -0.164670424359E+04 0.24147E-02 -0.10505E-03 2529 0.193E-02 0.174E-01
RMM: 11 -0.164670370216E+04 0.54143E-03 -0.46391E-04 2472 0.137E-02 0.662E-02
RMM: 12 -0.164670363395E+04 0.68214E-04 -0.13966E-04 2316 0.746E-03 0.498E-02
RMM: 13 -0.164670354742E+04 0.86532E-04 -0.42475E-05 1749 0.412E-03 0.177E-02
RMM: 14 -0.164670354462E+04 0.28037E-05 -0.15234E-05 1430 0.236E-03
4297 T= 1511. E= -.14736715E+04 F= -.16467035E+04 E0= -.16467250E+04 EK= 0.56054E+02 SP= 0.12E+03 SK= 0.32E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164706404839E+04 -0.36050E+00 -0.13251E+00 2420 0.810E-01 0.632E-01
RMM: 2 -0.164712886666E+04 -0.64818E-01 -0.37037E-01 2930 0.309E-01 0.785E-01
RMM: 3 -0.164741468363E+04 -0.28582E+00 -0.63333E-02 2576 0.139E-01 0.300E+00
RMM: 4 -0.164750585214E+04 -0.91169E-01 -0.49711E-02 2486 0.123E-01 0.341E+00
RMM: 5 -0.164724612677E+04 0.25973E+00 -0.31559E-02 2511 0.985E-02 0.166E+00
RMM: 6 -0.164710515978E+04 0.14097E+00 -0.14201E-02 2487 0.711E-02 0.325E-01
RMM: 7 -0.164711318545E+04 -0.80257E-02 -0.65298E-03 2538 0.428E-02 0.482E-01
RMM: 8 -0.164710464618E+04 0.85393E-02 -0.33744E-03 2495 0.310E-02 0.316E-01
RMM: 9 -0.164710275498E+04 0.18912E-02 -0.17152E-03 2496 0.245E-02 0.192E-01
RMM: 10 -0.164710259003E+04 0.16496E-03 -0.96712E-04 2486 0.190E-02 0.156E-01
RMM: 11 -0.164710214498E+04 0.44505E-03 -0.55016E-04 2475 0.149E-02 0.857E-02
RMM: 12 -0.164710195777E+04 0.18721E-03 -0.17974E-04 2335 0.893E-03 0.530E-02
RMM: 13 -0.164710192338E+04 0.34389E-04 -0.65994E-05 2065 0.490E-03 0.321E-02
RMM: 14 -0.164710190237E+04 0.21011E-04 -0.25131E-05 1586 0.300E-03 0.155E-02
RMM: 15 -0.164710190200E+04 0.36805E-06 -0.99820E-06 1380 0.195E-03
4298 T= 1518. E= -.14736974E+04 F= -.16471019E+04 E0= -.16471188E+04 EK= 0.56327E+02 SP= 0.12E+03 SK= 0.42E-02
Information: wavefunction orthogonal band 1195 0.8880
Information: wavefunction orthogonal band 1205 0.8971
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164690911169E+04 0.19279E+00 -0.13751E+00 2420 0.832E-01 0.646E-01
RMM: 2 -0.164697888459E+04 -0.69773E-01 -0.37546E-01 2916 0.316E-01 0.951E-01
RMM: 3 -0.164723190032E+04 -0.25302E+00 -0.62877E-02 2570 0.140E-01 0.279E+00
RMM: 4 -0.164757560232E+04 -0.34370E+00 -0.55046E-02 2544 0.119E-01 0.388E+00
RMM: 5 -0.164699187241E+04 0.58373E+00 -0.27372E-02 2494 0.954E-02 0.119E+00
RMM: 6 -0.164695046584E+04 0.41407E-01 -0.12138E-02 2491 0.652E-02 0.361E-01
RMM: 7 -0.164696040474E+04 -0.99389E-02 -0.67265E-03 2563 0.423E-02 0.497E-01
RMM: 8 -0.164695167230E+04 0.87324E-02 -0.40664E-03 2533 0.324E-02 0.374E-01
RMM: 9 -0.164694767718E+04 0.39951E-02 -0.18185E-03 2488 0.257E-02 0.203E-01
RMM: 10 -0.164694738567E+04 0.29152E-03 -0.11302E-03 2495 0.207E-02 0.155E-01
RMM: 11 -0.164694729302E+04 0.92645E-04 -0.66849E-04 2492 0.160E-02 0.107E-01
RMM: 12 -0.164694689490E+04 0.39812E-03 -0.21828E-04 2394 0.956E-03 0.529E-02
RMM: 13 -0.164694683503E+04 0.59872E-04 -0.72604E-05 2103 0.518E-03 0.248E-02
RMM: 14 -0.164694682498E+04 0.10051E-04 -0.26458E-05 1598 0.302E-03 0.161E-02
RMM: 15 -0.164694682341E+04 0.15761E-05 -0.10386E-05 1379 0.195E-03
4299 T= 1511. E= -.14736970E+04 F= -.16469468E+04 E0= -.16469611E+04 EK= 0.56055E+02 SP= 0.12E+03 SK= 0.53E-02
Information: wavefunction orthogonal band 1207 0.8775
Information: wavefunction orthogonal band 1210 0.8670
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164623078647E+04 0.71604E+00 -0.13783E+00 2420 0.839E-01 0.605E-01
RMM: 2 -0.164634499475E+04 -0.11421E+00 -0.37927E-01 2920 0.319E-01 0.178E+00
RMM: 3 -0.164636130174E+04 -0.16307E-01 -0.54892E-02 2605 0.134E-01 0.183E+00
RMM: 4 -0.164636347777E+04 -0.21760E-02 -0.32205E-02 2624 0.910E-02 0.115E+00
RMM: 5 -0.164634182359E+04 0.21654E-01 -0.12613E-02 2491 0.612E-02 0.125E+00
RMM: 6 -0.164627531085E+04 0.66513E-01 -0.73520E-03 2510 0.460E-02 0.428E-01
RMM: 7 -0.164627581060E+04 -0.49975E-03 -0.53280E-03 2596 0.370E-02 0.369E-01
RMM: 8 -0.164627638623E+04 -0.57563E-03 -0.41698E-03 2606 0.320E-02 0.432E-01
RMM: 9 -0.164626969034E+04 0.66959E-02 -0.23222E-03 2537 0.272E-02 0.214E-01
RMM: 10 -0.164626937620E+04 0.31415E-03 -0.12955E-03 2507 0.222E-02 0.169E-01
RMM: 11 -0.164626908971E+04 0.28649E-03 -0.54122E-04 2447 0.152E-02 0.107E-01
RMM: 12 -0.164626882218E+04 0.26752E-03 -0.17911E-04 2340 0.859E-03 0.551E-02
RMM: 13 -0.164626873631E+04 0.85874E-04 -0.50108E-05 1904 0.474E-03 0.190E-02
RMM: 14 -0.164626873515E+04 0.11608E-05 -0.19379E-05 1487 0.253E-03
4300 T= 1490. E= -.14736700E+04 F= -.16462687E+04 E0= -.16462816E+04 EK= 0.55279E+02 SP= 0.12E+03 SK= 0.53E-02
Information: wavefunction orthogonal band 1204 0.8923
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164535092891E+04 0.91781E+00 -0.13162E+00 2421 0.822E-01 0.542E-01
RMM: 2 -0.164540573848E+04 -0.54810E-01 -0.35134E-01 2916 0.310E-01 0.910E-01
RMM: 3 -0.164558732948E+04 -0.18159E+00 -0.54325E-02 2606 0.131E-01 0.276E+00
RMM: 4 -0.164545794955E+04 0.12938E+00 -0.20765E-02 2506 0.857E-02 0.109E+00
RMM: 5 -0.164540425740E+04 0.53692E-01 -0.84606E-03 2538 0.526E-02 0.681E-01
RMM: 6 -0.164539245570E+04 0.11802E-01 -0.57568E-03 2501 0.418E-02 0.386E-01
RMM: 7 -0.164539370959E+04 -0.12539E-02 -0.34493E-03 2513 0.315E-02 0.371E-01
RMM: 8 -0.164539179191E+04 0.19177E-02 -0.20668E-03 2506 0.257E-02 0.295E-01
RMM: 9 -0.164539072402E+04 0.10679E-02 -0.19204E-03 2588 0.218E-02 0.313E-01
RMM: 10 -0.164538769910E+04 0.30249E-02 -0.12154E-03 2551 0.201E-02 0.131E-01
RMM: 11 -0.164538755815E+04 0.14096E-03 -0.53128E-04 2483 0.142E-02 0.967E-02
RMM: 12 -0.164538724298E+04 0.31517E-03 -0.15557E-04 2341 0.814E-03 0.353E-02
RMM: 13 -0.164538721001E+04 0.32967E-04 -0.44070E-05 1739 0.389E-03 0.215E-02
RMM: 14 -0.164538720219E+04 0.78171E-05 -0.14555E-05 1424 0.231E-03
4301 T= 1464. E= -.14736432E+04 F= -.16453872E+04 E0= -.16454006E+04 EK= 0.54309E+02 SP= 0.12E+03 SK= 0.36E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164457667577E+04 0.81053E+00 -0.12925E+00 2421 0.811E-01 0.537E-01
RMM: 2 -0.164462120955E+04 -0.44534E-01 -0.35637E-01 2926 0.308E-01 0.665E-01
RMM: 3 -0.164493724722E+04 -0.31604E+00 -0.57573E-02 2565 0.135E-01 0.328E+00
RMM: 4 -0.164470818317E+04 0.22906E+00 -0.27663E-02 2517 0.941E-02 0.121E+00
RMM: 5 -0.164465498134E+04 0.53202E-01 -0.11598E-02 2544 0.607E-02 0.103E+00
RMM: 6 -0.164462393722E+04 0.31044E-01 -0.77179E-03 2509 0.471E-02 0.475E-01
RMM: 7 -0.164461578519E+04 0.81520E-02 -0.39456E-03 2485 0.362E-02 0.279E-01
RMM: 8 -0.164461792775E+04 -0.21426E-02 -0.20073E-03 2482 0.264E-02 0.327E-01
RMM: 9 -0.164461572210E+04 0.22056E-02 -0.16022E-03 2534 0.213E-02 0.247E-01
RMM: 10 -0.164461440391E+04 0.13182E-02 -0.11918E-03 2541 0.198E-02 0.192E-01
RMM: 11 -0.164461358472E+04 0.81919E-03 -0.48861E-04 2442 0.146E-02 0.627E-02
RMM: 12 -0.164461352994E+04 0.54788E-04 -0.13908E-04 2296 0.789E-03 0.350E-02
RMM: 13 -0.164461351475E+04 0.15185E-04 -0.40902E-05 1706 0.382E-03 0.212E-02
RMM: 14 -0.164461351022E+04 0.45303E-05 -0.13915E-05 1417 0.224E-03
4302 T= 1442. E= -.14736193E+04 F= -.16446135E+04 E0= -.16446292E+04 EK= 0.53478E+02 SP= 0.12E+03 SK= 0.12E-02
Information: wavefunction orthogonal band 1208 0.8784
Information: wavefunction orthogonal band 1210 0.8852
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164410144066E+04 0.51207E+00 -0.12618E+00 2420 0.805E-01 0.558E-01
RMM: 2 -0.164413979113E+04 -0.38350E-01 -0.33812E-01 2924 0.304E-01 0.477E-01
RMM: 3 -0.164466423629E+04 -0.52445E+00 -0.67843E-02 2550 0.142E-01 0.376E+00
RMM: 4 -0.164426518485E+04 0.39905E+00 -0.33864E-02 2465 0.108E-01 0.214E+00
RMM: 5 -0.164418539704E+04 0.79788E-01 -0.14226E-02 2508 0.722E-02 0.877E-01
RMM: 6 -0.164414094742E+04 0.44450E-01 -0.73954E-03 2558 0.459E-02 0.338E-01
RMM: 7 -0.164414434539E+04 -0.33980E-02 -0.46496E-03 2510 0.376E-02 0.382E-01
RMM: 8 -0.164414168979E+04 0.26556E-02 -0.30611E-03 2530 0.290E-02 0.368E-01
RMM: 9 -0.164413703122E+04 0.46586E-02 -0.15066E-03 2495 0.222E-02 0.171E-01
RMM: 10 -0.164413666651E+04 0.36471E-03 -0.75621E-04 2461 0.177E-02 0.125E-01
RMM: 11 -0.164413654677E+04 0.11974E-03 -0.38565E-04 2455 0.128E-02 0.905E-02
RMM: 12 -0.164413633114E+04 0.21563E-03 -0.14643E-04 2313 0.789E-03 0.387E-02
RMM: 13 -0.164413629295E+04 0.38190E-04 -0.42316E-05 1747 0.401E-03 0.181E-02
RMM: 14 -0.164413629030E+04 0.26420E-05 -0.14840E-05 1418 0.223E-03
4303 T= 1428. E= -.14736125E+04 F= -.16441363E+04 E0= -.16441531E+04 EK= 0.52979E+02 SP= 0.12E+03 SK= 0.30E-05
Information: wavefunction orthogonal band 1207 0.8856
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164399241182E+04 0.14388E+00 -0.12378E+00 2420 0.804E-01 0.577E-01
RMM: 2 -0.164409627276E+04 -0.10386E+00 -0.32163E-01 2911 0.301E-01 0.149E+00
RMM: 3 -0.164409419368E+04 0.20791E-02 -0.48742E-02 2609 0.125E-01 0.162E+00
RMM: 4 -0.164431084629E+04 -0.21665E+00 -0.35564E-02 2551 0.968E-02 0.232E+00
RMM: 5 -0.164408747114E+04 0.22338E+00 -0.18378E-02 2501 0.744E-02 0.118E+00
RMM: 6 -0.164402683668E+04 0.60634E-01 -0.91078E-03 2501 0.549E-02 0.297E-01
RMM: 7 -0.164403099901E+04 -0.41623E-02 -0.46302E-03 2577 0.356E-02 0.365E-01
RMM: 8 -0.164403216269E+04 -0.11637E-02 -0.39278E-03 2590 0.309E-02 0.406E-01
RMM: 9 -0.164402549597E+04 0.66667E-02 -0.20208E-03 2514 0.259E-02 0.198E-01
RMM: 10 -0.164402539636E+04 0.99602E-04 -0.11070E-03 2496 0.203E-02 0.147E-01
RMM: 11 -0.164402500487E+04 0.39150E-03 -0.44778E-04 2443 0.138E-02 0.805E-02
RMM: 12 -0.164402482856E+04 0.17630E-03 -0.14290E-04 2318 0.771E-03 0.475E-02
RMM: 13 -0.164402476760E+04 0.60969E-04 -0.42523E-05 1782 0.419E-03 0.155E-02
RMM: 14 -0.164402476569E+04 0.19082E-05 -0.14579E-05 1401 0.234E-03
4304 T= 1426. E= -.14736095E+04 F= -.16440248E+04 E0= -.16440388E+04 EK= 0.52904E+02 SP= 0.12E+03 SK= 0.18E-02
Information: wavefunction orthogonal band 1207 0.8976
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164425614503E+04 -0.23138E+00 -0.11954E+00 2421 0.784E-01 0.556E-01
RMM: 2 -0.164432487011E+04 -0.68725E-01 -0.31846E-01 2913 0.296E-01 0.958E-01
RMM: 3 -0.164444190485E+04 -0.11703E+00 -0.49803E-02 2602 0.125E-01 0.213E+00
RMM: 4 -0.164462116511E+04 -0.17926E+00 -0.37635E-02 2527 0.101E-01 0.292E+00
RMM: 5 -0.164435206923E+04 0.26910E+00 -0.19389E-02 2489 0.791E-02 0.119E+00
RMM: 6 -0.164429047594E+04 0.61593E-01 -0.91628E-03 2490 0.567E-02 0.318E-01
RMM: 7 -0.164429609626E+04 -0.56203E-02 -0.51171E-03 2580 0.363E-02 0.373E-01
RMM: 8 -0.164429500920E+04 0.10871E-02 -0.34080E-03 2538 0.296E-02 0.378E-01
RMM: 9 -0.164428925636E+04 0.57528E-02 -0.17092E-03 2506 0.234E-02 0.187E-01
RMM: 10 -0.164428884797E+04 0.40839E-03 -0.85300E-04 2470 0.186E-02 0.122E-01
RMM: 11 -0.164428868214E+04 0.16582E-03 -0.39776E-04 2430 0.133E-02 0.751E-02
RMM: 12 -0.164428857600E+04 0.10614E-03 -0.14064E-04 2328 0.780E-03 0.462E-02
RMM: 13 -0.164428851097E+04 0.65030E-04 -0.46730E-05 1854 0.422E-03 0.179E-02
RMM: 14 -0.164428850716E+04 0.38140E-05 -0.16401E-05 1418 0.245E-03
4305 T= 1436. E= -.14736093E+04 F= -.16442885E+04 E0= -.16442962E+04 EK= 0.53267E+02 SP= 0.12E+03 SK= 0.64E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164482179133E+04 -0.53328E+00 -0.12060E+00 2422 0.779E-01 0.552E-01
RMM: 2 -0.164486760498E+04 -0.45814E-01 -0.32632E-01 2919 0.296E-01 0.610E-01
RMM: 3 -0.164515645193E+04 -0.28885E+00 -0.56411E-02 2565 0.131E-01 0.267E+00
RMM: 4 -0.164505766088E+04 0.98791E-01 -0.27121E-02 2465 0.966E-02 0.253E+00
RMM: 5 -0.164486864861E+04 0.18901E+00 -0.10851E-02 2480 0.646E-02 0.589E-01
RMM: 6 -0.164486251489E+04 0.61337E-02 -0.63939E-03 2538 0.448E-02 0.429E-01
RMM: 7 -0.164485790327E+04 0.46116E-02 -0.31801E-03 2493 0.317E-02 0.299E-01
RMM: 8 -0.164485828110E+04 -0.37784E-03 -0.17909E-03 2506 0.236E-02 0.239E-01
RMM: 9 -0.164485966156E+04 -0.13805E-02 -0.16655E-03 2585 0.198E-02 0.302E-01
RMM: 10 -0.164485581400E+04 0.38476E-02 -0.10771E-03 2545 0.190E-02 0.133E-01
RMM: 11 -0.164485555875E+04 0.25526E-03 -0.48709E-04 2471 0.141E-02 0.752E-02
RMM: 12 -0.164485546221E+04 0.96541E-04 -0.15499E-04 2313 0.819E-03 0.439E-02
RMM: 13 -0.164485541061E+04 0.51599E-04 -0.47678E-05 1866 0.419E-03 0.233E-02
RMM: 14 -0.164485539812E+04 0.12489E-04 -0.17146E-05 1430 0.250E-03 0.158E-02
RMM: 15 -0.164485539585E+04 0.22666E-05 -0.75774E-06 1371 0.168E-03
4306 T= 1455. E= -.14736153E+04 F= -.16448554E+04 E0= -.16448563E+04 EK= 0.53984E+02 SP= 0.12E+03 SK= 0.12E-01
Information: wavefunction orthogonal band 1202 0.8716
Information: wavefunction orthogonal band 1209 0.8839
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164557278468E+04 -0.71739E+00 -0.11787E+00 2421 0.774E-01 0.568E-01
RMM: 2 -0.164562176524E+04 -0.48981E-01 -0.32135E-01 2921 0.292E-01 0.874E-01
RMM: 3 -0.164586806001E+04 -0.24629E+00 -0.52395E-02 2580 0.129E-01 0.306E+00
RMM: 4 -0.164571003733E+04 0.15802E+00 -0.27530E-02 2490 0.964E-02 0.169E+00
RMM: 5 -0.164565411617E+04 0.55921E-01 -0.11855E-02 2489 0.644E-02 0.916E-01
RMM: 6 -0.164561326561E+04 0.40851E-01 -0.69000E-03 2534 0.453E-02 0.439E-01
RMM: 7 -0.164560843240E+04 0.48332E-02 -0.32063E-03 2476 0.338E-02 0.321E-01
RMM: 8 -0.164560985464E+04 -0.14222E-02 -0.17095E-03 2478 0.243E-02 0.297E-01
RMM: 9 -0.164560832875E+04 0.15259E-02 -0.13447E-03 2552 0.190E-02 0.240E-01
RMM: 10 -0.164560659702E+04 0.17317E-02 -0.11973E-03 2600 0.180E-02 0.153E-01
RMM: 11 -0.164560592824E+04 0.66878E-03 -0.57486E-04 2505 0.144E-02 0.110E-01
RMM: 12 -0.164560566642E+04 0.26181E-03 -0.18820E-04 2312 0.906E-03 0.469E-02
RMM: 13 -0.164560563403E+04 0.32390E-04 -0.47337E-05 1797 0.452E-03 0.184E-02
RMM: 14 -0.164560563155E+04 0.24874E-05 -0.15384E-05 1434 0.234E-03
4307 T= 1480. E= -.14736366E+04 F= -.16456056E+04 E0= -.16456010E+04 EK= 0.54912E+02 SP= 0.12E+03 SK= 0.16E-01
Information: wavefunction orthogonal band 1210 0.8849
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164630053113E+04 -0.69490E+00 -0.11439E+00 2421 0.763E-01 0.580E-01
RMM: 2 -0.164639189794E+04 -0.91367E-01 -0.32353E-01 2925 0.290E-01 0.147E+00
RMM: 3 -0.164644280584E+04 -0.50908E-01 -0.47102E-02 2588 0.123E-01 0.197E+00
RMM: 4 -0.164643924923E+04 0.35566E-02 -0.32220E-02 2583 0.910E-02 0.123E+00
RMM: 5 -0.164645469617E+04 -0.15447E-01 -0.15148E-02 2513 0.639E-02 0.168E+00
RMM: 6 -0.164633625398E+04 0.11844E+00 -0.93578E-03 2523 0.525E-02 0.425E-01
RMM: 7 -0.164633453480E+04 0.17192E-02 -0.43820E-03 2510 0.386E-02 0.283E-01
RMM: 8 -0.164633597270E+04 -0.14379E-02 -0.17219E-03 2455 0.252E-02 0.260E-01
RMM: 9 -0.164633774871E+04 -0.17760E-02 -0.16115E-03 2565 0.206E-02 0.290E-01
RMM: 10 -0.164633356753E+04 0.41812E-02 -0.11771E-03 2558 0.191E-02 0.160E-01
RMM: 11 -0.164633320707E+04 0.36047E-03 -0.45085E-04 2451 0.139E-02 0.965E-02
RMM: 12 -0.164633305859E+04 0.14847E-03 -0.15591E-04 2292 0.852E-03 0.471E-02
RMM: 13 -0.164633303304E+04 0.25551E-04 -0.44416E-05 1783 0.442E-03 0.239E-02
RMM: 14 -0.164633302647E+04 0.65733E-05 -0.15641E-05 1424 0.253E-03
4308 T= 1505. E= -.14736588E+04 F= -.16463330E+04 E0= -.16463237E+04 EK= 0.55838E+02 SP= 0.12E+03 SK= 0.17E-01
Information: wavefunction orthogonal band 1208 0.8658
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164675271430E+04 -0.41968E+00 -0.11126E+00 2420 0.752E-01 0.572E-01
RMM: 2 -0.164687752982E+04 -0.12482E+00 -0.31706E-01 2914 0.287E-01 0.170E+00
RMM: 3 -0.164685631031E+04 0.21220E-01 -0.46663E-02 2597 0.122E-01 0.168E+00
RMM: 4 -0.164693967822E+04 -0.83368E-01 -0.33403E-02 2546 0.966E-02 0.170E+00
RMM: 5 -0.164690334911E+04 0.36329E-01 -0.17064E-02 2509 0.706E-02 0.163E+00
RMM: 6 -0.164678851777E+04 0.11483E+00 -0.96787E-03 2505 0.549E-02 0.392E-01
RMM: 7 -0.164678801873E+04 0.49904E-03 -0.40462E-03 2502 0.373E-02 0.355E-01
RMM: 8 -0.164679107499E+04 -0.30563E-02 -0.28616E-03 2534 0.285E-02 0.372E-01
RMM: 9 -0.164678704608E+04 0.40289E-02 -0.21516E-03 2576 0.229E-02 0.237E-01
RMM: 10 -0.164678479622E+04 0.22499E-02 -0.91858E-04 2482 0.185E-02 0.117E-01
RMM: 11 -0.164678464070E+04 0.15551E-03 -0.33923E-04 2417 0.125E-02 0.772E-02
RMM: 12 -0.164678456088E+04 0.79818E-04 -0.12519E-04 2275 0.740E-03 0.497E-02
RMM: 13 -0.164678452787E+04 0.33017E-04 -0.40371E-05 1744 0.415E-03 0.198E-02
RMM: 14 -0.164678452316E+04 0.47111E-05 -0.14410E-05 1419 0.229E-03
4309 T= 1523. E= -.14736822E+04 F= -.16467845E+04 E0= -.16467706E+04 EK= 0.56485E+02 SP= 0.12E+03 SK= 0.16E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164666367713E+04 0.12085E+00 -0.11601E+00 2420 0.768E-01 0.557E-01
RMM: 2 -0.164671809853E+04 -0.54421E-01 -0.32607E-01 2929 0.293E-01 0.764E-01
RMM: 3 -0.164693977693E+04 -0.22168E+00 -0.51423E-02 2578 0.126E-01 0.261E+00
RMM: 4 -0.164711149427E+04 -0.17172E+00 -0.40576E-02 2508 0.107E-01 0.373E+00
RMM: 5 -0.164674212764E+04 0.36937E+00 -0.20473E-02 2490 0.847E-02 0.945E-01
RMM: 6 -0.164670224163E+04 0.39886E-01 -0.88056E-03 2489 0.567E-02 0.381E-01
RMM: 7 -0.164670219012E+04 0.51512E-04 -0.45833E-03 2546 0.363E-02 0.349E-01
RMM: 8 -0.164670375388E+04 -0.15638E-02 -0.29031E-03 2527 0.278E-02 0.406E-01
RMM: 9 -0.164669802937E+04 0.57245E-02 -0.16048E-03 2506 0.221E-02 0.190E-01
RMM: 10 -0.164669741099E+04 0.61838E-03 -0.86780E-04 2487 0.182E-02 0.144E-01
RMM: 11 -0.164669716004E+04 0.25095E-03 -0.40643E-04 2426 0.138E-02 0.746E-02
RMM: 12 -0.164669711209E+04 0.47941E-04 -0.15729E-04 2301 0.839E-03 0.523E-02
RMM: 13 -0.164669706120E+04 0.50894E-04 -0.51710E-05 1925 0.460E-03 0.248E-02
RMM: 14 -0.164669705282E+04 0.83851E-05 -0.19575E-05 1502 0.259E-03
4310 T= 1525. E= -.14736931E+04 F= -.16466971E+04 E0= -.16466806E+04 EK= 0.56585E+02 SP= 0.12E+03 SK= 0.12E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164592595015E+04 0.77111E+00 -0.12936E+00 2421 0.803E-01 0.568E-01
RMM: 2 -0.164599420809E+04 -0.68258E-01 -0.36368E-01 2921 0.310E-01 0.102E+00
RMM: 3 -0.164615717179E+04 -0.16296E+00 -0.54110E-02 2630 0.130E-01 0.265E+00
RMM: 4 -0.164607420331E+04 0.82968E-01 -0.33870E-02 2495 0.102E-01 0.152E+00
RMM: 5 -0.164605797045E+04 0.16233E-01 -0.15870E-02 2490 0.725E-02 0.139E+00
RMM: 6 -0.164597054798E+04 0.87422E-01 -0.67861E-03 2488 0.466E-02 0.456E-01
RMM: 7 -0.164596569051E+04 0.48575E-02 -0.39396E-03 2505 0.366E-02 0.290E-01
RMM: 8 -0.164597160055E+04 -0.59100E-02 -0.30565E-03 2556 0.287E-02 0.429E-01
RMM: 9 -0.164596514855E+04 0.64520E-02 -0.20274E-03 2556 0.237E-02 0.237E-01
RMM: 10 -0.164596403770E+04 0.11108E-02 -0.10808E-03 2497 0.206E-02 0.140E-01
RMM: 11 -0.164596381412E+04 0.22358E-03 -0.44178E-04 2444 0.141E-02 0.722E-02
RMM: 12 -0.164596373697E+04 0.77150E-04 -0.12390E-04 2303 0.750E-03 0.400E-02
RMM: 13 -0.164596370745E+04 0.29528E-04 -0.50854E-05 1835 0.398E-03 0.263E-02
RMM: 14 -0.164596369384E+04 0.13605E-04 -0.14733E-05 1411 0.236E-03 0.136E-02
RMM: 15 -0.164596369237E+04 0.14676E-05 -0.64390E-06 1377 0.154E-03
4311 T= 1511. E= -.14736742E+04 F= -.16459637E+04 E0= -.16459483E+04 EK= 0.56046E+02 SP= 0.12E+03 SK= 0.10E-01
Information: wavefunction orthogonal band 1208 0.8950
Information: wavefunction orthogonal band 1210 0.8911
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164480664390E+04 0.11570E+01 -0.14134E+00 2421 0.830E-01 0.537E-01
RMM: 2 -0.164493608955E+04 -0.12945E+00 -0.40809E-01 2933 0.325E-01 0.175E+00
RMM: 3 -0.164490862698E+04 0.27463E-01 -0.54136E-02 2629 0.132E-01 0.151E+00
RMM: 4 -0.164489238221E+04 0.16245E-01 -0.24377E-02 2556 0.878E-02 0.115E+00
RMM: 5 -0.164490908009E+04 -0.16698E-01 -0.11197E-02 2475 0.604E-02 0.110E+00
RMM: 6 -0.164485605732E+04 0.53023E-01 -0.54847E-03 2534 0.399E-02 0.412E-01
RMM: 7 -0.164485086574E+04 0.51916E-02 -0.32975E-03 2501 0.327E-02 0.300E-01
RMM: 8 -0.164484976141E+04 0.11043E-02 -0.17018E-03 2469 0.253E-02 0.227E-01
RMM: 9 -0.164485711242E+04 -0.73510E-02 -0.22923E-03 2660 0.244E-02 0.362E-01
RMM: 10 -0.164484978246E+04 0.73300E-02 -0.16652E-03 2622 0.202E-02 0.202E-01
RMM: 11 -0.164484881668E+04 0.96578E-03 -0.56478E-04 2470 0.152E-02 0.111E-01
RMM: 12 -0.164484862158E+04 0.19509E-03 -0.18756E-04 2298 0.894E-03 0.456E-02
RMM: 13 -0.164484859588E+04 0.25700E-04 -0.47063E-05 1795 0.436E-03 0.183E-02
RMM: 14 -0.164484859377E+04 0.21074E-05 -0.17989E-05 1499 0.242E-03
4312 T= 1486. E= -.14736386E+04 F= -.16448486E+04 E0= -.16448365E+04 EK= 0.55129E+02 SP= 0.12E+03 SK= 0.10E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164383692726E+04 0.10117E+01 -0.13935E+00 2421 0.821E-01 0.561E-01
RMM: 2 -0.164388415900E+04 -0.47232E-01 -0.41073E-01 2948 0.319E-01 0.558E-01
RMM: 3 -0.164428099185E+04 -0.39683E+00 -0.72043E-02 2530 0.151E-01 0.310E+00
RMM: 4 -0.164401163861E+04 0.26935E+00 -0.35535E-02 2525 0.103E-01 0.164E+00
RMM: 5 -0.164399746500E+04 0.14174E-01 -0.16603E-02 2545 0.708E-02 0.198E+00
RMM: 6 -0.164388743185E+04 0.11003E+00 -0.11109E-02 2519 0.576E-02 0.553E-01
RMM: 7 -0.164388189824E+04 0.55336E-02 -0.52378E-03 2501 0.429E-02 0.302E-01
RMM: 8 -0.164389313301E+04 -0.11235E-01 -0.41586E-03 2576 0.318E-02 0.532E-01
RMM: 9 -0.164387996356E+04 0.13169E-01 -0.24915E-03 2548 0.271E-02 0.194E-01
RMM: 10 -0.164387944551E+04 0.51806E-03 -0.11165E-03 2488 0.207E-02 0.153E-01
RMM: 11 -0.164387933711E+04 0.10840E-03 -0.61860E-04 2459 0.159E-02 0.134E-01
RMM: 12 -0.164387907782E+04 0.25929E-03 -0.26133E-04 2344 0.108E-02 0.498E-02
RMM: 13 -0.164387904328E+04 0.34548E-04 -0.68588E-05 2102 0.537E-03 0.220E-02
RMM: 14 -0.164387903616E+04 0.71168E-05 -0.22122E-05 1551 0.269E-03
4313 T= 1465. E= -.14736094E+04 F= -.16438790E+04 E0= -.16438710E+04 EK= 0.54361E+02 SP= 0.12E+03 SK= 0.13E-01
Information: wavefunction orthogonal band 1205 0.8833
Information: wavefunction orthogonal band 1210 0.8795
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164342014870E+04 0.45889E+00 -0.12406E+00 2421 0.779E-01 0.537E-01
RMM: 2 -0.164346964437E+04 -0.49496E-01 -0.36283E-01 2949 0.299E-01 0.659E-01
RMM: 3 -0.164376088489E+04 -0.29124E+00 -0.54590E-02 2577 0.131E-01 0.305E+00
RMM: 4 -0.164360045581E+04 0.16043E+00 -0.36957E-02 2506 0.106E-01 0.230E+00
RMM: 5 -0.164359841548E+04 0.20403E-02 -0.21169E-02 2510 0.823E-02 0.147E+00
RMM: 6 -0.164346300001E+04 0.13542E+00 -0.89270E-03 2496 0.543E-02 0.400E-01
RMM: 7 -0.164346299090E+04 0.91143E-05 -0.55038E-03 2539 0.400E-02 0.357E-01
RMM: 8 -0.164346500766E+04 -0.20168E-02 -0.34657E-03 2539 0.300E-02 0.441E-01
RMM: 9 -0.164345807872E+04 0.69289E-02 -0.17942E-03 2506 0.239E-02 0.175E-01
RMM: 10 -0.164345767581E+04 0.40291E-03 -0.94805E-04 2479 0.194E-02 0.139E-01
RMM: 11 -0.164345748127E+04 0.19454E-03 -0.45422E-04 2440 0.142E-02 0.987E-02
RMM: 12 -0.164345734053E+04 0.14073E-03 -0.18277E-04 2301 0.895E-03 0.507E-02
RMM: 13 -0.164345730057E+04 0.39961E-04 -0.53631E-05 1912 0.474E-03 0.254E-02
RMM: 14 -0.164345728845E+04 0.12125E-04 -0.18129E-05 1463 0.255E-03 0.114E-02
RMM: 15 -0.164345728970E+04 -0.12578E-05 -0.66871E-06 1368 0.154E-03
4314 T= 1459. E= -.14736184E+04 F= -.16434573E+04 E0= -.16434534E+04 EK= 0.54133E+02 SP= 0.12E+03 SK= 0.19E-01
Information: wavefunction orthogonal band 1203 0.8801
Information: wavefunction orthogonal band 1208 0.8886
Information: wavefunction orthogonal band 1209 0.8814
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164351300780E+04 -0.55719E-01 -0.11526E+00 2420 0.764E-01 0.550E-01
RMM: 2 -0.164372823236E+04 -0.21522E+00 -0.32627E-01 2916 0.291E-01 0.250E+00
RMM: 3 -0.164357134057E+04 0.15689E+00 -0.49906E-02 2572 0.128E-01 0.108E+00
RMM: 4 -0.164365485327E+04 -0.83513E-01 -0.24302E-02 2573 0.873E-02 0.155E+00
RMM: 5 -0.164356398460E+04 0.90869E-01 -0.94599E-03 2483 0.552E-02 0.658E-01
RMM: 6 -0.164354982263E+04 0.14162E-01 -0.57071E-03 2529 0.420E-02 0.357E-01
RMM: 7 -0.164355005934E+04 -0.23671E-03 -0.33597E-03 2523 0.304E-02 0.366E-01
RMM: 8 -0.164354612851E+04 0.39308E-02 -0.18902E-03 2493 0.257E-02 0.175E-01
RMM: 9 -0.164355138636E+04 -0.52578E-02 -0.17586E-03 2593 0.210E-02 0.326E-01
RMM: 10 -0.164354549297E+04 0.58934E-02 -0.10001E-03 2548 0.168E-02 0.109E-01
RMM: 11 -0.164354513927E+04 0.35370E-03 -0.31796E-04 2426 0.115E-02 0.601E-02
RMM: 12 -0.164354508113E+04 0.58138E-04 -0.11289E-04 2304 0.636E-03 0.386E-02
RMM: 13 -0.164354503126E+04 0.49866E-04 -0.35738E-05 1668 0.354E-03 0.181E-02
RMM: 14 -0.164354502569E+04 0.55736E-05 -0.11498E-05 1387 0.210E-03
4315 T= 1467. E= -.14736452E+04 F= -.16435450E+04 E0= -.16435463E+04 EK= 0.54433E+02 SP= 0.12E+03 SK= 0.25E-01
Information: wavefunction orthogonal band 1197 0.8588
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164379549748E+04 -0.25047E+00 -0.11466E+00 2420 0.780E-01 0.579E-01
RMM: 2 -0.164395810593E+04 -0.16261E+00 -0.29239E-01 2892 0.288E-01 0.205E+00
RMM: 3 -0.164386687577E+04 0.91230E-01 -0.47255E-02 2587 0.124E-01 0.135E+00
RMM: 4 -0.164417633710E+04 -0.30946E+00 -0.39793E-02 2577 0.974E-02 0.230E+00
RMM: 5 -0.164388384110E+04 0.29250E+00 -0.21261E-02 2515 0.770E-02 0.126E+00
RMM: 6 -0.164382626472E+04 0.57576E-01 -0.10962E-02 2512 0.584E-02 0.333E-01
RMM: 7 -0.164383047558E+04 -0.42109E-02 -0.54832E-03 2589 0.375E-02 0.354E-01
RMM: 8 -0.164383300147E+04 -0.25259E-02 -0.38488E-03 2549 0.308E-02 0.456E-01
RMM: 9 -0.164382444414E+04 0.85573E-02 -0.21710E-03 2513 0.266E-02 0.192E-01
RMM: 10 -0.164382401726E+04 0.42688E-03 -0.97348E-04 2462 0.200E-02 0.123E-01
RMM: 11 -0.164382387711E+04 0.14015E-03 -0.35152E-04 2409 0.129E-02 0.747E-02
RMM: 12 -0.164382376061E+04 0.11650E-03 -0.10782E-04 2270 0.707E-03 0.301E-02
RMM: 13 -0.164382375875E+04 0.18609E-05 -0.37329E-05 1698 0.349E-03
4316 T= 1481. E= -.14736704E+04 F= -.16438238E+04 E0= -.16438303E+04 EK= 0.54956E+02 SP= 0.12E+03 SK= 0.29E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164396850599E+04 -0.14475E+00 -0.11886E+00 2421 0.788E-01 0.583E-01
RMM: 2 -0.164410454561E+04 -0.13604E+00 -0.30384E-01 2880 0.297E-01 0.182E+00
RMM: 3 -0.164406656737E+04 0.37978E-01 -0.50322E-02 2594 0.127E-01 0.162E+00
RMM: 4 -0.164452525678E+04 -0.45869E+00 -0.48455E-02 2580 0.105E-01 0.293E+00
RMM: 5 -0.164405151412E+04 0.47374E+00 -0.30325E-02 2539 0.913E-02 0.127E+00
RMM: 6 -0.164400510845E+04 0.46406E-01 -0.13955E-02 2505 0.668E-02 0.464E-01
RMM: 7 -0.164400015986E+04 0.49486E-02 -0.46382E-03 2495 0.395E-02 0.299E-01
RMM: 8 -0.164400088785E+04 -0.72799E-03 -0.20365E-03 2482 0.270E-02 0.243E-01
RMM: 9 -0.164400365576E+04 -0.27679E-02 -0.18254E-03 2572 0.214E-02 0.292E-01
RMM: 10 -0.164399900710E+04 0.46487E-02 -0.12415E-03 2553 0.191E-02 0.126E-01
RMM: 11 -0.164399869791E+04 0.30919E-03 -0.38764E-04 2419 0.132E-02 0.733E-02
RMM: 12 -0.164399860531E+04 0.92600E-04 -0.14157E-04 2293 0.782E-03 0.476E-02
RMM: 13 -0.164399854464E+04 0.60665E-04 -0.44920E-05 1845 0.422E-03 0.204E-02
RMM: 14 -0.164399853429E+04 0.10353E-04 -0.16651E-05 1431 0.253E-03 0.137E-02
RMM: 15 -0.164399853206E+04 0.22258E-05 -0.72052E-06 1372 0.165E-03
4317 T= 1494. E= -.14736716E+04 F= -.16439985E+04 E0= -.16440074E+04 EK= 0.55419E+02 SP= 0.11E+03 SK= 0.32E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164394081699E+04 0.57717E-01 -0.12706E+00 2420 0.797E-01 0.568E-01
RMM: 2 -0.164403209165E+04 -0.91275E-01 -0.34066E-01 2906 0.309E-01 0.128E+00
RMM: 3 -0.164408473275E+04 -0.52641E-01 -0.51572E-02 2629 0.128E-01 0.193E+00
RMM: 4 -0.164425889527E+04 -0.17416E+00 -0.37554E-02 2522 0.102E-01 0.254E+00
RMM: 5 -0.164405556444E+04 0.20333E+00 -0.21692E-02 2510 0.816E-02 0.121E+00
RMM: 6 -0.164398055413E+04 0.75010E-01 -0.10089E-02 2492 0.587E-02 0.408E-01
RMM: 7 -0.164397816480E+04 0.23893E-02 -0.45011E-03 2540 0.371E-02 0.278E-01
RMM: 8 -0.164398363763E+04 -0.54728E-02 -0.28691E-03 2524 0.281E-02 0.393E-01
RMM: 9 -0.164397768273E+04 0.59549E-02 -0.18579E-03 2533 0.228E-02 0.232E-01
RMM: 10 -0.164397642013E+04 0.12626E-02 -0.10123E-03 2483 0.199E-02 0.136E-01
RMM: 11 -0.164397615348E+04 0.26665E-03 -0.42917E-04 2426 0.140E-02 0.656E-02
RMM: 12 -0.164397609749E+04 0.55997E-04 -0.12892E-04 2295 0.775E-03 0.409E-02
RMM: 13 -0.164397606437E+04 0.33121E-04 -0.42079E-05 1743 0.397E-03 0.193E-02
RMM: 14 -0.164397605827E+04 0.60929E-05 -0.14200E-05 1405 0.229E-03
4318 T= 1501. E= -.14736655E+04 F= -.16439761E+04 E0= -.16439833E+04 EK= 0.55700E+02 SP= 0.11E+03 SK= 0.32E-01
Information: wavefunction orthogonal band 1207 0.8926
Information: wavefunction orthogonal band 1209 0.8675
Information: wavefunction orthogonal band 1210 0.8825
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164374627192E+04 0.22979E+00 -0.13251E+00 2420 0.825E-01 0.579E-01
RMM: 2 -0.164419923138E+04 -0.45296E+00 -0.34956E-01 2860 0.318E-01 0.367E+00
RMM: 3 -0.164379680014E+04 0.40243E+00 -0.64565E-02 2535 0.146E-01 0.908E-01
RMM: 4 -0.164431585315E+04 -0.51905E+00 -0.55360E-02 2576 0.116E-01 0.298E+00
RMM: 5 -0.164382792760E+04 0.48793E+00 -0.30720E-02 2514 0.930E-02 0.110E+00
RMM: 6 -0.164378397829E+04 0.43949E-01 -0.11019E-02 2481 0.617E-02 0.310E-01
RMM: 7 -0.164378846295E+04 -0.44847E-02 -0.58072E-03 2572 0.398E-02 0.422E-01
RMM: 8 -0.164378857104E+04 -0.10809E-03 -0.41347E-03 2553 0.327E-02 0.426E-01
RMM: 9 -0.164378192688E+04 0.66442E-02 -0.20189E-03 2504 0.254E-02 0.174E-01
RMM: 10 -0.164378135675E+04 0.57014E-03 -0.84923E-04 2449 0.188E-02 0.102E-01
RMM: 11 -0.164378130989E+04 0.46860E-04 -0.34099E-04 2402 0.120E-02 0.790E-02
RMM: 12 -0.164378111458E+04 0.19530E-03 -0.11700E-04 2296 0.689E-03 0.332E-02
RMM: 13 -0.164378109665E+04 0.17938E-04 -0.42919E-05 1763 0.382E-03 0.200E-02
RMM: 14 -0.164378109113E+04 0.55167E-05 -0.15639E-05 1411 0.238E-03
4319 T= 1505. E= -.14736463E+04 F= -.16437811E+04 E0= -.16437859E+04 EK= 0.55821E+02 SP= 0.11E+03 SK= 0.31E-01
Information: wavefunction orthogonal band 1200 0.8918
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164355433725E+04 0.22676E+00 -0.13499E+00 2420 0.838E-01 0.577E-01
RMM: 2 -0.164369394975E+04 -0.13961E+00 -0.34973E-01 2904 0.313E-01 0.178E+00
RMM: 3 -0.164366614702E+04 0.27803E-01 -0.53704E-02 2602 0.131E-01 0.174E+00
RMM: 4 -0.164381182340E+04 -0.14568E+00 -0.41869E-02 2591 0.101E-01 0.170E+00
RMM: 5 -0.164375829321E+04 0.53530E-01 -0.29232E-02 2535 0.857E-02 0.212E+00
RMM: 6 -0.164359491720E+04 0.16338E+00 -0.15892E-02 2525 0.706E-02 0.412E-01
RMM: 7 -0.164359948452E+04 -0.45673E-02 -0.72821E-03 2556 0.451E-02 0.420E-01
RMM: 8 -0.164359834619E+04 0.11383E-02 -0.51485E-03 2566 0.359E-02 0.509E-01
RMM: 9 -0.164359050970E+04 0.78365E-02 -0.23805E-03 2485 0.295E-02 0.200E-01
RMM: 10 -0.164359020246E+04 0.30724E-03 -0.11416E-03 2464 0.217E-02 0.171E-01
RMM: 11 -0.164358986218E+04 0.34028E-03 -0.46287E-04 2414 0.146E-02 0.833E-02
RMM: 12 -0.164358975176E+04 0.11042E-03 -0.16925E-04 2346 0.830E-03 0.383E-02
RMM: 13 -0.164358972769E+04 0.24070E-04 -0.52068E-05 1878 0.437E-03 0.304E-02
RMM: 14 -0.164358970274E+04 0.24959E-04 -0.20658E-05 1517 0.267E-03 0.138E-02
RMM: 15 -0.164358970123E+04 0.15041E-05 -0.79781E-06 1379 0.176E-03
4320 T= 1508. E= -.14736399E+04 F= -.16435897E+04 E0= -.16435936E+04 EK= 0.55929E+02 SP= 0.11E+03 SK= 0.30E-01
Information: wavefunction orthogonal band 1208 0.8959
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164349711393E+04 0.92589E-01 -0.12762E+00 2420 0.811E-01 0.574E-01
RMM: 2 -0.164353468720E+04 -0.37573E-01 -0.34722E-01 2929 0.303E-01 0.578E-01
RMM: 3 -0.164404766711E+04 -0.51298E+00 -0.69852E-02 2562 0.147E-01 0.464E+00
RMM: 4 -0.164367412329E+04 0.37354E+00 -0.38635E-02 2516 0.109E-01 0.143E+00
RMM: 5 -0.164362197338E+04 0.52150E-01 -0.17165E-02 2482 0.791E-02 0.134E+00
RMM: 6 -0.164354189413E+04 0.80079E-01 -0.84626E-03 2505 0.501E-02 0.460E-01
RMM: 7 -0.164353787889E+04 0.40152E-02 -0.62036E-03 2544 0.424E-02 0.359E-01
RMM: 8 -0.164353538709E+04 0.24918E-02 -0.20792E-03 2447 0.282E-02 0.288E-01
RMM: 9 -0.164353732599E+04 -0.19389E-02 -0.18592E-03 2543 0.225E-02 0.316E-01
RMM: 10 -0.164353325284E+04 0.40731E-02 -0.12063E-03 2524 0.202E-02 0.153E-01
RMM: 11 -0.164353296601E+04 0.28683E-03 -0.50007E-04 2439 0.150E-02 0.809E-02
RMM: 12 -0.164353291005E+04 0.55966E-04 -0.17194E-04 2316 0.854E-03 0.619E-02
RMM: 13 -0.164353283867E+04 0.71373E-04 -0.54845E-05 1946 0.472E-03 0.220E-02
RMM: 14 -0.164353283051E+04 0.81653E-05 -0.20266E-05 1519 0.254E-03
4321 T= 1513. E= -.14736548E+04 F= -.16435328E+04 E0= -.16435368E+04 EK= 0.56144E+02 SP= 0.11E+03 SK= 0.28E-01
Information: wavefunction orthogonal band 1210 0.8994
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164348894718E+04 0.43891E-01 -0.12686E+00 2420 0.803E-01 0.583E-01
RMM: 2 -0.164354153240E+04 -0.52585E-01 -0.36185E-01 2939 0.302E-01 0.728E-01
RMM: 3 -0.164382087835E+04 -0.27935E+00 -0.55643E-02 2576 0.131E-01 0.316E+00
RMM: 4 -0.164385639043E+04 -0.35512E-01 -0.41998E-02 2509 0.111E-01 0.250E+00
RMM: 5 -0.164359048641E+04 0.26590E+00 -0.20227E-02 2494 0.824E-02 0.119E+00
RMM: 6 -0.164352960441E+04 0.60882E-01 -0.96302E-03 2492 0.563E-02 0.325E-01
RMM: 7 -0.164353039251E+04 -0.78810E-03 -0.47328E-03 2533 0.381E-02 0.378E-01
RMM: 8 -0.164353038914E+04 0.33743E-05 -0.25853E-03 2488 0.286E-02 0.314E-01
RMM: 9 -0.164352826207E+04 0.21271E-02 -0.16117E-03 2526 0.211E-02 0.228E-01
RMM: 10 -0.164352658845E+04 0.16736E-02 -0.91060E-04 2502 0.181E-02 0.132E-01
RMM: 11 -0.164352635907E+04 0.22939E-03 -0.40769E-04 2437 0.133E-02 0.867E-02
RMM: 12 -0.164352624660E+04 0.11246E-03 -0.14030E-04 2295 0.791E-03 0.432E-02
RMM: 13 -0.164352620557E+04 0.41033E-04 -0.53445E-05 1908 0.422E-03 0.237E-02
RMM: 14 -0.164352619228E+04 0.13286E-04 -0.14918E-05 1415 0.236E-03 0.127E-02
RMM: 15 -0.164352618995E+04 0.23372E-05 -0.64662E-06 1355 0.149E-03
4322 T= 1520. E= -.14736754E+04 F= -.16435262E+04 E0= -.16435288E+04 EK= 0.56392E+02 SP= 0.11E+03 SK= 0.25E-01
Information: wavefunction orthogonal band 1195 0.8971
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164329930118E+04 0.22689E+00 -0.13404E+00 2421 0.823E-01 0.606E-01
RMM: 2 -0.164335537645E+04 -0.56075E-01 -0.37650E-01 2926 0.312E-01 0.797E-01
RMM: 3 -0.164364368022E+04 -0.28830E+00 -0.57962E-02 2584 0.135E-01 0.327E+00
RMM: 4 -0.164348920056E+04 0.15448E+00 -0.35031E-02 2489 0.107E-01 0.149E+00
RMM: 5 -0.164344489089E+04 0.44310E-01 -0.17282E-02 2491 0.747E-02 0.163E+00
RMM: 6 -0.164334077652E+04 0.10411E+00 -0.90363E-03 2488 0.540E-02 0.323E-01
RMM: 7 -0.164334152791E+04 -0.75140E-03 -0.37845E-03 2475 0.377E-02 0.359E-01
RMM: 8 -0.164334272284E+04 -0.11949E-02 -0.27614E-03 2521 0.284E-02 0.344E-01
RMM: 9 -0.164334013433E+04 0.25885E-02 -0.19369E-03 2551 0.230E-02 0.207E-01
RMM: 10 -0.164333923484E+04 0.89949E-03 -0.11725E-03 2541 0.188E-02 0.173E-01
RMM: 11 -0.164333829329E+04 0.94155E-03 -0.52397E-04 2466 0.143E-02 0.100E-01
RMM: 12 -0.164333813715E+04 0.15614E-03 -0.15993E-04 2297 0.841E-03 0.504E-02
RMM: 13 -0.164333809532E+04 0.41830E-04 -0.53794E-05 1892 0.458E-03 0.191E-02
RMM: 14 -0.164333809266E+04 0.26582E-05 -0.15816E-05 1433 0.242E-03
4323 T= 1522. E= -.14736781E+04 F= -.16433381E+04 E0= -.16433375E+04 EK= 0.56459E+02 SP= 0.11E+03 SK= 0.22E-01
Information: wavefunction orthogonal band 1204 0.8822
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164276138462E+04 0.57671E+00 -0.14054E+00 2422 0.836E-01 0.597E-01
RMM: 2 -0.164297946241E+04 -0.21808E+00 -0.40460E-01 2908 0.324E-01 0.235E+00
RMM: 3 -0.164284246712E+04 0.13700E+00 -0.56590E-02 2575 0.137E-01 0.137E+00
RMM: 4 -0.164298589098E+04 -0.14342E+00 -0.43879E-02 2538 0.110E-01 0.220E+00
RMM: 5 -0.164295661226E+04 0.29279E-01 -0.24518E-02 2514 0.848E-02 0.152E+00
RMM: 6 -0.164280739925E+04 0.14921E+00 -0.10106E-02 2479 0.576E-02 0.385E-01
RMM: 7 -0.164280660532E+04 0.79392E-03 -0.60084E-03 2556 0.408E-02 0.340E-01
RMM: 8 -0.164281440144E+04 -0.77961E-02 -0.45036E-03 2567 0.333E-02 0.517E-01
RMM: 9 -0.164280328675E+04 0.11115E-01 -0.25854E-03 2539 0.280E-02 0.224E-01
RMM: 10 -0.164280290594E+04 0.38081E-03 -0.11739E-03 2473 0.210E-02 0.172E-01
RMM: 11 -0.164280237726E+04 0.52868E-03 -0.47883E-04 2435 0.145E-02 0.904E-02
RMM: 12 -0.164280224542E+04 0.13184E-03 -0.16126E-04 2299 0.839E-03 0.424E-02
RMM: 13 -0.164280221604E+04 0.29387E-04 -0.51791E-05 1905 0.444E-03 0.260E-02
RMM: 14 -0.164280220159E+04 0.14447E-04 -0.19963E-05 1521 0.254E-03 0.146E-02
RMM: 15 -0.164280219817E+04 0.34159E-05 -0.75327E-06 1369 0.170E-03
4324 T= 1514. E= -.14736773E+04 F= -.16428022E+04 E0= -.16427974E+04 EK= 0.56161E+02 SP= 0.11E+03 SK= 0.19E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164186454946E+04 0.93765E+00 -0.15135E+00 2423 0.855E-01 0.616E-01
RMM: 2 -0.164228295490E+04 -0.41841E+00 -0.46275E-01 2912 0.339E-01 0.354E+00
RMM: 3 -0.164192886622E+04 0.35409E+00 -0.68213E-02 2549 0.151E-01 0.102E+00
RMM: 4 -0.164221661661E+04 -0.28775E+00 -0.49481E-02 2585 0.114E-01 0.257E+00
RMM: 5 -0.164199371935E+04 0.22290E+00 -0.23649E-02 2495 0.836E-02 0.113E+00
RMM: 6 -0.164191380304E+04 0.79916E-01 -0.10226E-02 2494 0.577E-02 0.310E-01
RMM: 7 -0.164191485311E+04 -0.10501E-02 -0.51727E-03 2563 0.389E-02 0.381E-01
RMM: 8 -0.164191619810E+04 -0.13450E-02 -0.32375E-03 2512 0.313E-02 0.390E-01
RMM: 9 -0.164191269382E+04 0.35043E-02 -0.17964E-03 2507 0.234E-02 0.248E-01
RMM: 10 -0.164191111336E+04 0.15805E-02 -0.10312E-03 2488 0.188E-02 0.133E-01
RMM: 11 -0.164191063223E+04 0.48112E-03 -0.36606E-04 2410 0.126E-02 0.750E-02
RMM: 12 -0.164191052911E+04 0.10312E-03 -0.11967E-04 2281 0.696E-03 0.414E-02
RMM: 13 -0.164191049229E+04 0.36825E-04 -0.47967E-05 1822 0.405E-03 0.219E-02
RMM: 14 -0.164191048672E+04 0.55617E-05 -0.17658E-05 1469 0.249E-03
4325 T= 1496. E= -.14736658E+04 F= -.16419105E+04 E0= -.16419005E+04 EK= 0.55503E+02 SP= 0.11E+03 SK= 0.18E-01
Information: wavefunction orthogonal band 1202 0.8668
Information: wavefunction orthogonal band 1208 0.8563
Information: wavefunction orthogonal band 1210 0.8786
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164081474779E+04 0.10957E+01 -0.14779E+00 2421 0.870E-01 0.633E-01
RMM: 2 -0.164104780686E+04 -0.23306E+00 -0.41097E-01 2913 0.331E-01 0.263E+00
RMM: 3 -0.164090367158E+04 0.14414E+00 -0.60065E-02 2570 0.141E-01 0.146E+00
RMM: 4 -0.164091933113E+04 -0.15660E-01 -0.24551E-02 2577 0.901E-02 0.932E-01
RMM: 5 -0.164092128907E+04 -0.19579E-02 -0.11646E-02 2495 0.578E-02 0.116E+00
RMM: 6 -0.164086276793E+04 0.58521E-01 -0.61186E-03 2512 0.419E-02 0.473E-01
RMM: 7 -0.164085874861E+04 0.40193E-02 -0.38799E-03 2503 0.374E-02 0.357E-01
RMM: 8 -0.164085874520E+04 0.34055E-05 -0.25204E-03 2500 0.303E-02 0.312E-01
RMM: 9 -0.164086008454E+04 -0.13393E-02 -0.19262E-03 2547 0.245E-02 0.303E-01
RMM: 10 -0.164085807457E+04 0.20100E-02 -0.14982E-03 2572 0.195E-02 0.180E-01
RMM: 11 -0.164085643450E+04 0.16401E-02 -0.51973E-04 2456 0.139E-02 0.883E-02
RMM: 12 -0.164085630897E+04 0.12553E-03 -0.15036E-04 2288 0.814E-03 0.392E-02
RMM: 13 -0.164085628999E+04 0.18985E-04 -0.45337E-05 1755 0.414E-03 0.224E-02
RMM: 14 -0.164085628202E+04 0.79685E-05 -0.18964E-05 1516 0.251E-03
4326 T= 1474. E= -.14736462E+04 F= -.16408563E+04 E0= -.16408415E+04 EK= 0.54691E+02 SP= 0.11E+03 SK= 0.20E-01
Information: wavefunction orthogonal band 1209 0.8712
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163988552780E+04 0.97076E+00 -0.14609E+00 2420 0.882E-01 0.648E-01
RMM: 2 -0.163993308619E+04 -0.47558E-01 -0.36928E-01 2906 0.323E-01 0.733E-01
RMM: 3 -0.164042183866E+04 -0.48875E+00 -0.73974E-02 2546 0.151E-01 0.403E+00
RMM: 4 -0.164023731042E+04 0.18453E+00 -0.50952E-02 2522 0.119E-01 0.225E+00
RMM: 5 -0.164007364425E+04 0.16367E+00 -0.24409E-02 2509 0.886E-02 0.207E+00
RMM: 6 -0.163992898553E+04 0.14466E+00 -0.14473E-02 2507 0.684E-02 0.418E-01
RMM: 7 -0.163993442005E+04 -0.54345E-02 -0.79219E-03 2558 0.464E-02 0.509E-01
RMM: 8 -0.163993048646E+04 0.39336E-02 -0.45787E-03 2523 0.353E-02 0.463E-01
RMM: 9 -0.163992524736E+04 0.52391E-02 -0.24756E-03 2505 0.285E-02 0.246E-01
RMM: 10 -0.163992441210E+04 0.83527E-03 -0.13373E-03 2478 0.232E-02 0.178E-01
RMM: 11 -0.163992447845E+04 -0.66355E-04 -0.81298E-04 2479 0.181E-02 0.136E-01
RMM: 12 -0.163992405729E+04 0.42116E-03 -0.32786E-04 2423 0.118E-02 0.854E-02
RMM: 13 -0.163992386515E+04 0.19214E-03 -0.94701E-05 2267 0.628E-03 0.374E-02
RMM: 14 -0.163992384112E+04 0.24033E-04 -0.34067E-05 1660 0.335E-03 0.235E-02
RMM: 15 -0.163992383401E+04 0.71120E-05 -0.11963E-05 1390 0.212E-03
4327 T= 1456. E= -.14736292E+04 F= -.16399238E+04 E0= -.16399082E+04 EK= 0.54019E+02 SP= 0.11E+03 SK= 0.26E-01
Information: wavefunction orthogonal band 1204 0.8868
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163933338929E+04 0.59045E+00 -0.14488E+00 2421 0.879E-01 0.632E-01
RMM: 2 -0.163946562492E+04 -0.13224E+00 -0.37578E-01 2904 0.322E-01 0.173E+00
RMM: 3 -0.163945337814E+04 0.12247E-01 -0.56419E-02 2623 0.134E-01 0.179E+00
RMM: 4 -0.163968222992E+04 -0.22885E+00 -0.44276E-02 2536 0.108E-01 0.261E+00
RMM: 5 -0.163947477795E+04 0.20745E+00 -0.23365E-02 2509 0.835E-02 0.149E+00
RMM: 6 -0.163937664601E+04 0.98132E-01 -0.12009E-02 2502 0.623E-02 0.397E-01
RMM: 7 -0.163937924510E+04 -0.25991E-02 -0.62237E-03 2551 0.412E-02 0.450E-01
RMM: 8 -0.163938203488E+04 -0.27898E-02 -0.46387E-03 2574 0.342E-02 0.476E-01
RMM: 9 -0.163937360273E+04 0.84321E-02 -0.28687E-03 2553 0.288E-02 0.240E-01
RMM: 10 -0.163937261544E+04 0.98729E-03 -0.13927E-03 2490 0.233E-02 0.156E-01
RMM: 11 -0.163937246876E+04 0.14668E-03 -0.58294E-04 2433 0.161E-02 0.997E-02
RMM: 12 -0.163937226741E+04 0.20135E-03 -0.21410E-04 2371 0.929E-03 0.650E-02
RMM: 13 -0.163937211777E+04 0.14964E-03 -0.62225E-05 2107 0.513E-03 0.244E-02
RMM: 14 -0.163937210315E+04 0.14618E-04 -0.20890E-05 1507 0.279E-03 0.135E-02
RMM: 15 -0.163937210298E+04 0.17154E-06 -0.86537E-06 1381 0.182E-03
4328 T= 1449. E= -.14736241E+04 F= -.16393721E+04 E0= -.16393601E+04 EK= 0.53751E+02 SP= 0.11E+03 SK= 0.35E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163926286589E+04 0.10924E+00 -0.14402E+00 2421 0.872E-01 0.650E-01
RMM: 2 -0.163940544018E+04 -0.14257E+00 -0.37609E-01 2906 0.322E-01 0.190E+00
RMM: 3 -0.163937991747E+04 0.25523E-01 -0.56599E-02 2604 0.135E-01 0.177E+00
RMM: 4 -0.163939576808E+04 -0.15851E-01 -0.35745E-02 2565 0.100E-01 0.127E+00
RMM: 5 -0.163930818807E+04 0.87580E-01 -0.12947E-02 2461 0.672E-02 0.485E-01
RMM: 6 -0.163934177716E+04 -0.33589E-01 -0.80076E-03 2582 0.435E-02 0.924E-01
RMM: 7 -0.163930708870E+04 0.34688E-01 -0.38773E-03 2513 0.317E-02 0.377E-01
RMM: 8 -0.163930386128E+04 0.32274E-02 -0.24740E-03 2505 0.301E-02 0.289E-01
RMM: 9 -0.163930675981E+04 -0.28985E-02 -0.24905E-03 2609 0.265E-02 0.359E-01
RMM: 10 -0.163930301958E+04 0.37402E-02 -0.17451E-03 2589 0.222E-02 0.199E-01
RMM: 11 -0.163930189354E+04 0.11260E-02 -0.51783E-04 2437 0.148E-02 0.735E-02
RMM: 12 -0.163930178164E+04 0.11190E-03 -0.15830E-04 2313 0.784E-03 0.483E-02
RMM: 13 -0.163930169551E+04 0.86130E-04 -0.47997E-05 1909 0.439E-03 0.239E-02
RMM: 14 -0.163930168545E+04 0.10061E-04 -0.16544E-05 1460 0.253E-03 0.142E-02
RMM: 15 -0.163930168472E+04 0.73803E-06 -0.74322E-06 1365 0.169E-03
4329 T= 1456. E= -.14736281E+04 F= -.16393017E+04 E0= -.16392946E+04 EK= 0.54002E+02 SP= 0.11E+03 SK= 0.46E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163965190081E+04 -0.35022E+00 -0.15159E+00 2421 0.888E-01 0.663E-01
RMM: 2 -0.163976657725E+04 -0.11468E+00 -0.39590E-01 2913 0.329E-01 0.164E+00
RMM: 3 -0.163981527445E+04 -0.48697E-01 -0.60018E-02 2606 0.138E-01 0.216E+00
RMM: 4 -0.163979172478E+04 0.23550E-01 -0.39275E-02 2514 0.108E-01 0.171E+00
RMM: 5 -0.163974820989E+04 0.43515E-01 -0.17488E-02 2473 0.795E-02 0.103E+00
RMM: 6 -0.163971007282E+04 0.38137E-01 -0.69016E-03 2558 0.439E-02 0.604E-01
RMM: 7 -0.163969905730E+04 0.11016E-01 -0.52848E-03 2535 0.392E-02 0.367E-01
RMM: 8 -0.163970676580E+04 -0.77085E-02 -0.52499E-03 2626 0.355E-02 0.496E-01
RMM: 9 -0.163969452539E+04 0.12240E-01 -0.29062E-03 2558 0.291E-02 0.220E-01
RMM: 10 -0.163969394439E+04 0.58100E-03 -0.13742E-03 2488 0.225E-02 0.183E-01
RMM: 11 -0.163969324214E+04 0.70225E-03 -0.57632E-04 2438 0.157E-02 0.110E-01
RMM: 12 -0.163969308929E+04 0.15285E-03 -0.17305E-04 2301 0.910E-03 0.462E-02
RMM: 13 -0.163969305993E+04 0.29354E-04 -0.50625E-05 1885 0.454E-03 0.200E-02
RMM: 14 -0.163969305705E+04 0.28874E-05 -0.21452E-05 1537 0.252E-03
4330 T= 1476. E= -.14736385E+04 F= -.16396931E+04 E0= -.16396904E+04 EK= 0.54751E+02 SP= 0.11E+03 SK= 0.55E-01
Information: wavefunction orthogonal band 1208 0.8662
Information: wavefunction orthogonal band 1209 0.9000
Information: wavefunction orthogonal band 1210 0.8459
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164039855230E+04 -0.70549E+00 -0.15078E+00 2420 0.897E-01 0.648E-01
RMM: 2 -0.164050254077E+04 -0.10399E+00 -0.37945E-01 2894 0.328E-01 0.158E+00
RMM: 3 -0.164058113361E+04 -0.78593E-01 -0.61910E-02 2598 0.140E-01 0.230E+00
RMM: 4 -0.164049985386E+04 0.81280E-01 -0.33349E-02 2558 0.989E-02 0.122E+00
RMM: 5 -0.164048866271E+04 0.11191E-01 -0.15091E-02 2477 0.716E-02 0.106E+00
RMM: 6 -0.164045892484E+04 0.29738E-01 -0.71527E-03 2552 0.432E-02 0.644E-01
RMM: 7 -0.164044041990E+04 0.18505E-01 -0.50625E-03 2525 0.394E-02 0.335E-01
RMM: 8 -0.164043940450E+04 0.10154E-02 -0.22708E-03 2465 0.300E-02 0.254E-01
RMM: 9 -0.164044053522E+04 -0.11307E-02 -0.16466E-03 2508 0.244E-02 0.277E-01
RMM: 10 -0.164044465116E+04 -0.41159E-02 -0.17495E-03 2613 0.202E-02 0.298E-01
RMM: 11 -0.164043838144E+04 0.62697E-02 -0.10857E-03 2554 0.185E-02 0.134E-01
RMM: 12 -0.164043808245E+04 0.29899E-03 -0.28440E-04 2358 0.112E-02 0.509E-02
RMM: 13 -0.164043803412E+04 0.48330E-04 -0.72669E-05 2095 0.519E-03 0.276E-02
RMM: 14 -0.164043802011E+04 0.14011E-04 -0.30430E-05 1637 0.302E-03 0.176E-02
RMM: 15 -0.164043801476E+04 0.53538E-05 -0.91231E-06 1377 0.183E-03
4331 T= 1506. E= -.14736493E+04 F= -.16404380E+04 E0= -.16404392E+04 EK= 0.55881E+02 SP= 0.11E+03 SK= 0.57E-01
Information: wavefunction orthogonal band 1204 0.8823
Information: wavefunction orthogonal band 1207 0.8947
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164130108489E+04 -0.86306E+00 -0.14381E+00 2421 0.887E-01 0.654E-01
RMM: 2 -0.164133493138E+04 -0.33846E-01 -0.34528E-01 2896 0.318E-01 0.356E-01
RMM: 3 -0.164232079785E+04 -0.98587E+00 -0.95811E-02 2595 0.159E-01 0.511E+00
RMM: 4 -0.164141973210E+04 0.90107E+00 -0.42027E-02 2448 0.121E-01 0.154E+00
RMM: 5 -0.164143488244E+04 -0.15150E-01 -0.22907E-02 2539 0.844E-02 0.147E+00
RMM: 6 -0.164134588855E+04 0.88994E-01 -0.10198E-02 2515 0.540E-02 0.484E-01
RMM: 7 -0.164134056886E+04 0.53197E-02 -0.52871E-03 2517 0.413E-02 0.330E-01
RMM: 8 -0.164134303949E+04 -0.24706E-02 -0.31502E-03 2535 0.294E-02 0.365E-01
RMM: 9 -0.164133931509E+04 0.37244E-02 -0.19451E-03 2520 0.232E-02 0.285E-01
RMM: 10 -0.164133780284E+04 0.15122E-02 -0.14474E-03 2549 0.218E-02 0.202E-01
RMM: 11 -0.164133720202E+04 0.60082E-03 -0.82078E-04 2501 0.181E-02 0.118E-01
RMM: 12 -0.164133696730E+04 0.23472E-03 -0.27780E-04 2378 0.115E-02 0.565E-02
RMM: 13 -0.164133692199E+04 0.45310E-04 -0.69799E-05 2135 0.564E-03 0.284E-02
RMM: 14 -0.164133691731E+04 0.46759E-05 -0.24680E-05 1594 0.294E-03
4332 T= 1541. E= -.14736728E+04 F= -.16413369E+04 E0= -.16413414E+04 EK= 0.57154E+02 SP= 0.11E+03 SK= 0.51E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164205512420E+04 -0.71820E+00 -0.14520E+00 2422 0.896E-01 0.695E-01
RMM: 2 -0.164213115059E+04 -0.76026E-01 -0.34085E-01 2880 0.319E-01 0.120E+00
RMM: 3 -0.164235293966E+04 -0.22179E+00 -0.61982E-02 2583 0.139E-01 0.291E+00
RMM: 4 -0.164221328640E+04 0.13965E+00 -0.33065E-02 2497 0.104E-01 0.159E+00
RMM: 5 -0.164215306537E+04 0.60221E-01 -0.13942E-02 2502 0.685E-02 0.115E+00
RMM: 6 -0.164209962958E+04 0.53436E-01 -0.87516E-03 2508 0.505E-02 0.482E-01
RMM: 7 -0.164209455104E+04 0.50785E-02 -0.51180E-03 2508 0.405E-02 0.369E-01
RMM: 8 -0.164209853126E+04 -0.39802E-02 -0.35258E-03 2548 0.315E-02 0.464E-01
RMM: 9 -0.164209298270E+04 0.55486E-02 -0.26591E-03 2560 0.269E-02 0.317E-01
RMM: 10 -0.164209063873E+04 0.23440E-02 -0.14302E-03 2507 0.232E-02 0.184E-01
RMM: 11 -0.164209035984E+04 0.27889E-03 -0.71966E-04 2462 0.174E-02 0.132E-01
RMM: 12 -0.164209013830E+04 0.22155E-03 -0.24226E-04 2353 0.108E-02 0.441E-02
RMM: 13 -0.164209012939E+04 0.89028E-05 -0.70205E-05 2122 0.513E-03
4333 T= 1570. E= -.14736884E+04 F= -.16420901E+04 E0= -.16420955E+04 EK= 0.58260E+02 SP= 0.11E+03 SK= 0.38E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164243018677E+04 -0.34005E+00 -0.15483E+00 2423 0.921E-01 0.706E-01
RMM: 2 -0.164253908540E+04 -0.10890E+00 -0.36878E-01 2883 0.329E-01 0.156E+00
RMM: 3 -0.164270309208E+04 -0.16401E+00 -0.66611E-02 2581 0.145E-01 0.274E+00
RMM: 4 -0.164271073393E+04 -0.76419E-02 -0.59444E-02 2512 0.128E-01 0.269E+00
RMM: 5 -0.164264241714E+04 0.68317E-01 -0.30135E-02 2522 0.953E-02 0.164E+00
RMM: 6 -0.164248192393E+04 0.16049E+00 -0.14084E-02 2524 0.643E-02 0.644E-01
RMM: 7 -0.164247163186E+04 0.10292E-01 -0.65902E-03 2493 0.470E-02 0.357E-01
RMM: 8 -0.164248625372E+04 -0.14622E-01 -0.55248E-03 2594 0.359E-02 0.584E-01
RMM: 9 -0.164246909284E+04 0.17161E-01 -0.34458E-03 2567 0.305E-02 0.259E-01
RMM: 10 -0.164246899858E+04 0.94269E-04 -0.16797E-03 2511 0.244E-02 0.198E-01
RMM: 11 -0.164246870693E+04 0.29164E-03 -0.10716E-03 2509 0.189E-02 0.155E-01
RMM: 12 -0.164246780464E+04 0.90229E-03 -0.42357E-04 2450 0.134E-02 0.707E-02
RMM: 13 -0.164246773569E+04 0.68950E-04 -0.10865E-04 2272 0.699E-03 0.433E-02
RMM: 14 -0.164246771523E+04 0.20459E-04 -0.40082E-05 1720 0.390E-03 0.251E-02
RMM: 15 -0.164246771078E+04 0.44465E-05 -0.16483E-05 1445 0.251E-03
4334 T= 1589. E= -.14736906E+04 F= -.16424677E+04 E0= -.16424698E+04 EK= 0.58942E+02 SP= 0.11E+03 SK= 0.23E-01
Information: wavefunction orthogonal band 1204 0.8953
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164236624080E+04 0.10147E+00 -0.15916E+00 2422 0.929E-01 0.711E-01
RMM: 2 -0.164257095342E+04 -0.20471E+00 -0.38970E-01 2886 0.336E-01 0.240E+00
RMM: 3 -0.164249773208E+04 0.73221E-01 -0.65660E-02 2597 0.145E-01 0.186E+00
RMM: 4 -0.164295682970E+04 -0.45910E+00 -0.56382E-02 2512 0.124E-01 0.339E+00
RMM: 5 -0.164244372540E+04 0.51310E+00 -0.25495E-02 2489 0.916E-02 0.850E-01
RMM: 6 -0.164241091494E+04 0.32810E-01 -0.10406E-02 2519 0.585E-02 0.433E-01
RMM: 7 -0.164241398922E+04 -0.30743E-02 -0.51263E-03 2491 0.410E-02 0.446E-01
RMM: 8 -0.164241517048E+04 -0.11813E-02 -0.42148E-03 2567 0.320E-02 0.484E-01
RMM: 9 -0.164240728338E+04 0.78871E-02 -0.26365E-03 2546 0.291E-02 0.251E-01
RMM: 10 -0.164240768016E+04 -0.39678E-03 -0.16936E-03 2555 0.230E-02 0.228E-01
RMM: 11 -0.164240642873E+04 0.12514E-02 -0.88986E-04 2502 0.179E-02 0.135E-01
RMM: 12 -0.164240598888E+04 0.43984E-03 -0.29064E-04 2377 0.114E-02 0.505E-02
RMM: 13 -0.164240594729E+04 0.41597E-04 -0.79553E-05 2197 0.565E-03 0.326E-02
RMM: 14 -0.164240593085E+04 0.16432E-04 -0.33723E-05 1668 0.322E-03 0.219E-02
RMM: 15 -0.164240592235E+04 0.85047E-05 -0.13964E-05 1406 0.228E-03
4335 T= 1593. E= -.14736839E+04 F= -.16424059E+04 E0= -.16424037E+04 EK= 0.59109E+02 SP= 0.11E+03 SK= 0.10E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164195983117E+04 0.44610E+00 -0.16012E+00 2420 0.931E-01 0.688E-01
RMM: 2 -0.164216787006E+04 -0.20804E+00 -0.40391E-01 2899 0.338E-01 0.222E+00
RMM: 3 -0.164209927632E+04 0.68594E-01 -0.65906E-02 2588 0.146E-01 0.191E+00
RMM: 4 -0.164281131059E+04 -0.71203E+00 -0.74214E-02 2582 0.129E-01 0.408E+00
RMM: 5 -0.164208534060E+04 0.72597E+00 -0.45405E-02 2548 0.113E-01 0.132E+00
RMM: 6 -0.164201132689E+04 0.74014E-01 -0.16291E-02 2489 0.745E-02 0.601E-01
RMM: 7 -0.164200477110E+04 0.65558E-02 -0.73319E-03 2556 0.456E-02 0.357E-01
RMM: 8 -0.164201636110E+04 -0.11590E-01 -0.56729E-03 2553 0.377E-02 0.608E-01
RMM: 9 -0.164200181208E+04 0.14549E-01 -0.32493E-03 2535 0.309E-02 0.267E-01
RMM: 10 -0.164200114631E+04 0.66578E-03 -0.15361E-03 2477 0.248E-02 0.219E-01
RMM: 11 -0.164200088942E+04 0.25689E-03 -0.81834E-04 2460 0.188E-02 0.154E-01
RMM: 12 -0.164200054123E+04 0.34819E-03 -0.35668E-04 2408 0.128E-02 0.685E-02
RMM: 13 -0.164200047544E+04 0.65784E-04 -0.11276E-04 2310 0.679E-03 0.429E-02
RMM: 14 -0.164200043082E+04 0.44625E-04 -0.40766E-05 1743 0.368E-03 0.217E-02
RMM: 15 -0.164200042500E+04 0.58129E-05 -0.17386E-05 1451 0.256E-03
4336 T= 1587. E= -.14736536E+04 F= -.16420004E+04 E0= -.16419973E+04 EK= 0.58865E+02 SP= 0.11E+03 SK= 0.26E-02
Information: wavefunction orthogonal band 1203 0.8951
Information: wavefunction orthogonal band 1206 0.8809
Information: wavefunction orthogonal band 1209 0.8984
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164154777684E+04 0.45265E+00 -0.15216E+00 2420 0.921E-01 0.690E-01
RMM: 2 -0.164170229378E+04 -0.15452E+00 -0.36013E-01 2885 0.326E-01 0.194E+00
RMM: 3 -0.164169197826E+04 0.10316E-01 -0.60783E-02 2601 0.139E-01 0.198E+00
RMM: 4 -0.164242936076E+04 -0.73738E+00 -0.68144E-02 2547 0.128E-01 0.416E+00
RMM: 5 -0.164162109755E+04 0.80826E+00 -0.36951E-02 2518 0.107E-01 0.893E-01
RMM: 6 -0.164159361944E+04 0.27478E-01 -0.12742E-02 2526 0.655E-02 0.508E-01
RMM: 7 -0.164158952818E+04 0.40913E-02 -0.59259E-03 2506 0.438E-02 0.417E-01
RMM: 8 -0.164158655440E+04 0.29738E-02 -0.30880E-03 2468 0.329E-02 0.267E-01
RMM: 9 -0.164159113803E+04 -0.45836E-02 -0.27379E-03 2573 0.261E-02 0.410E-01
RMM: 10 -0.164158511025E+04 0.60278E-02 -0.17972E-03 2544 0.235E-02 0.212E-01
RMM: 11 -0.164158420515E+04 0.90510E-03 -0.66103E-04 2442 0.170E-02 0.885E-02
RMM: 12 -0.164158411792E+04 0.87228E-04 -0.20370E-04 2334 0.959E-03 0.547E-02
RMM: 13 -0.164158406003E+04 0.57891E-04 -0.79170E-05 2164 0.522E-03 0.317E-02
RMM: 14 -0.164158403658E+04 0.23444E-04 -0.26117E-05 1602 0.309E-03 0.174E-02
RMM: 15 -0.164158403451E+04 0.20776E-05 -0.10777E-05 1385 0.203E-03
4337 T= 1577. E= -.14736360E+04 F= -.16415840E+04 E0= -.16415869E+04 EK= 0.58514E+02 SP= 0.11E+03 SK= 0.32E-04
Information: wavefunction orthogonal band 1210 0.8560
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164141838250E+04 0.16565E+00 -0.13897E+00 2421 0.890E-01 0.647E-01
RMM: 2 -0.164145739321E+04 -0.39011E-01 -0.31699E-01 2896 0.307E-01 0.610E-01
RMM: 3 -0.164217157969E+04 -0.71419E+00 -0.75239E-02 2570 0.148E-01 0.471E+00
RMM: 4 -0.164155627721E+04 0.61530E+00 -0.37221E-02 2452 0.116E-01 0.151E+00
RMM: 5 -0.164151357550E+04 0.42702E-01 -0.16690E-02 2549 0.755E-02 0.138E+00
RMM: 6 -0.164145964584E+04 0.53930E-01 -0.11461E-02 2514 0.586E-02 0.567E-01
RMM: 7 -0.164145183439E+04 0.78115E-02 -0.40724E-03 2444 0.403E-02 0.338E-01
RMM: 8 -0.164145409291E+04 -0.22585E-02 -0.19981E-03 2480 0.272E-02 0.276E-01
RMM: 9 -0.164145482422E+04 -0.73131E-03 -0.18930E-03 2572 0.215E-02 0.294E-01
RMM: 10 -0.164145107800E+04 0.37462E-02 -0.13769E-03 2558 0.212E-02 0.166E-01
RMM: 11 -0.164145073454E+04 0.34347E-03 -0.65189E-04 2487 0.159E-02 0.986E-02
RMM: 12 -0.164145047256E+04 0.26198E-03 -0.22988E-04 2393 0.942E-03 0.590E-02
RMM: 13 -0.164145034976E+04 0.12280E-03 -0.63187E-05 2066 0.524E-03 0.250E-02
RMM: 14 -0.164145034153E+04 0.82314E-05 -0.22547E-05 1548 0.283E-03
4338 T= 1573. E= -.14736327E+04 F= -.16414503E+04 E0= -.16414637E+04 EK= 0.58356E+02 SP= 0.11E+03 SK= 0.13E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164161309205E+04 -0.16274E+00 -0.13342E+00 2421 0.868E-01 0.634E-01
RMM: 2 -0.164168541431E+04 -0.72322E-01 -0.31621E-01 2904 0.303E-01 0.988E-01
RMM: 3 -0.164188745715E+04 -0.20204E+00 -0.58326E-02 2569 0.133E-01 0.244E+00
RMM: 4 -0.164206309271E+04 -0.17564E+00 -0.47781E-02 2580 0.108E-01 0.307E+00
RMM: 5 -0.164171299025E+04 0.35010E+00 -0.22148E-02 2481 0.847E-02 0.149E+00
RMM: 6 -0.164165567268E+04 0.57318E-01 -0.14903E-02 2540 0.671E-02 0.576E-01
RMM: 7 -0.164164743248E+04 0.82402E-02 -0.60041E-03 2492 0.447E-02 0.317E-01
RMM: 8 -0.164164904955E+04 -0.16171E-02 -0.30486E-03 2489 0.317E-02 0.330E-01
RMM: 9 -0.164164852042E+04 0.52913E-03 -0.24342E-03 2554 0.252E-02 0.338E-01
RMM: 10 -0.164164475032E+04 0.37701E-02 -0.13162E-03 2502 0.221E-02 0.152E-01
RMM: 11 -0.164164491558E+04 -0.16526E-03 -0.73339E-04 2494 0.166E-02 0.126E-01
RMM: 12 -0.164164449673E+04 0.41885E-03 -0.29049E-04 2422 0.108E-02 0.677E-02
RMM: 13 -0.164164437246E+04 0.12426E-03 -0.82902E-05 2210 0.625E-03 0.282E-02
RMM: 14 -0.164164436357E+04 0.88902E-05 -0.26387E-05 1599 0.324E-03
4339 T= 1575. E= -.14736468E+04 F= -.16416444E+04 E0= -.16416632E+04 EK= 0.58438E+02 SP= 0.11E+03 SK= 0.59E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164195210204E+04 -0.30773E+00 -0.14321E+00 2421 0.883E-01 0.642E-01
RMM: 2 -0.164206789848E+04 -0.11580E+00 -0.35411E-01 2891 0.316E-01 0.174E+00
RMM: 3 -0.164213182573E+04 -0.63927E-01 -0.60916E-02 2574 0.140E-01 0.221E+00
RMM: 4 -0.164263644735E+04 -0.50462E+00 -0.56628E-02 2547 0.120E-01 0.387E+00
RMM: 5 -0.164204456670E+04 0.59188E+00 -0.30965E-02 2516 0.984E-02 0.104E+00
RMM: 6 -0.164199634807E+04 0.48219E-01 -0.12165E-02 2501 0.652E-02 0.474E-01
RMM: 7 -0.164198895706E+04 0.73910E-02 -0.46148E-03 2466 0.417E-02 0.314E-01
RMM: 8 -0.164198960521E+04 -0.64815E-03 -0.24120E-03 2463 0.299E-02 0.285E-01
RMM: 9 -0.164198842445E+04 0.11808E-02 -0.16191E-03 2499 0.249E-02 0.174E-01
RMM: 10 -0.164199167399E+04 -0.32495E-02 -0.14678E-03 2580 0.203E-02 0.321E-01
RMM: 11 -0.164198842850E+04 0.32455E-02 -0.10141E-03 2566 0.170E-02 0.142E-01
RMM: 12 -0.164198782551E+04 0.60299E-03 -0.26928E-04 2345 0.104E-02 0.456E-02
RMM: 13 -0.164198778845E+04 0.37058E-04 -0.73022E-05 2153 0.529E-03 0.290E-02
RMM: 14 -0.164198776916E+04 0.19296E-04 -0.29974E-05 1633 0.301E-03 0.175E-02
RMM: 15 -0.164198776491E+04 0.42454E-05 -0.13760E-05 1431 0.205E-03
4340 T= 1580. E= -.14736606E+04 F= -.16419878E+04 E0= -.16419999E+04 EK= 0.58598E+02 SP= 0.11E+03 SK= 0.14E-01
Information: wavefunction orthogonal band 1209 0.8999
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164226549635E+04 -0.27773E+00 -0.14873E+00 2421 0.897E-01 0.650E-01
RMM: 2 -0.164230470878E+04 -0.39212E-01 -0.37128E-01 2911 0.320E-01 0.598E-01
RMM: 3 -0.164313148996E+04 -0.82678E+00 -0.89443E-02 2550 0.164E-01 0.583E+00
RMM: 4 -0.164240712911E+04 0.72436E+00 -0.44648E-02 2474 0.125E-01 0.144E+00
RMM: 5 -0.164232456918E+04 0.82560E-01 -0.16812E-02 2470 0.843E-02 0.775E-01
RMM: 6 -0.164237517246E+04 -0.50603E-01 -0.11283E-02 2597 0.505E-02 0.115E+00
RMM: 7 -0.164230577050E+04 0.69402E-01 -0.69002E-03 2537 0.459E-02 0.338E-01
RMM: 8 -0.164231118268E+04 -0.54122E-02 -0.36859E-03 2517 0.341E-02 0.447E-01
RMM: 9 -0.164230670647E+04 0.44762E-02 -0.24360E-03 2535 0.264E-02 0.300E-01
RMM: 10 -0.164230465831E+04 0.20482E-02 -0.16999E-03 2530 0.237E-02 0.218E-01
RMM: 11 -0.164230424448E+04 0.41384E-03 -0.85951E-04 2492 0.185E-02 0.155E-01
RMM: 12 -0.164230363642E+04 0.60805E-03 -0.32046E-04 2415 0.115E-02 0.755E-02
RMM: 13 -0.164230353096E+04 0.10546E-03 -0.99170E-05 2280 0.665E-03 0.336E-02
RMM: 14 -0.164230351611E+04 0.14849E-04 -0.39614E-05 1718 0.348E-03 0.248E-02
RMM: 15 -0.164230350509E+04 0.11023E-04 -0.13258E-05 1409 0.223E-03 0.160E-02
RMM: 16 -0.164230350306E+04 0.20294E-05 -0.75529E-06 1376 0.165E-03
4341 T= 1581. E= -.14736758E+04 F= -.16423035E+04 E0= -.16423004E+04 EK= 0.58651E+02 SP= 0.11E+03 SK= 0.27E-01
Information: wavefunction orthogonal band 1209 0.8936
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164241099818E+04 -0.10749E+00 -0.15192E+00 2421 0.914E-01 0.654E-01
RMM: 2 -0.164247946773E+04 -0.68470E-01 -0.36696E-01 2881 0.324E-01 0.121E+00
RMM: 3 -0.164276646658E+04 -0.28700E+00 -0.64018E-02 2581 0.142E-01 0.336E+00
RMM: 4 -0.164257330040E+04 0.19317E+00 -0.45427E-02 2568 0.110E-01 0.142E+00
RMM: 5 -0.164254705549E+04 0.26245E-01 -0.17456E-02 2491 0.763E-02 0.148E+00
RMM: 6 -0.164245375767E+04 0.93298E-01 -0.82017E-03 2502 0.496E-02 0.500E-01
RMM: 7 -0.164245224238E+04 0.15153E-02 -0.60931E-03 2571 0.415E-02 0.377E-01
RMM: 8 -0.164244958268E+04 0.26597E-02 -0.20926E-03 2459 0.287E-02 0.237E-01
RMM: 9 -0.164245960143E+04 -0.10019E-01 -0.28782E-03 2642 0.251E-02 0.457E-01
RMM: 10 -0.164244922617E+04 0.10375E-01 -0.23410E-03 2629 0.258E-02 0.183E-01
RMM: 11 -0.164244889040E+04 0.33577E-03 -0.11372E-03 2536 0.190E-02 0.130E-01
RMM: 12 -0.164244828386E+04 0.60654E-03 -0.31306E-04 2418 0.114E-02 0.750E-02
RMM: 13 -0.164244816385E+04 0.12001E-03 -0.87675E-05 2232 0.632E-03 0.365E-02
RMM: 14 -0.164244814540E+04 0.18456E-04 -0.27388E-05 1616 0.335E-03 0.216E-02
RMM: 15 -0.164244814247E+04 0.29238E-05 -0.11464E-05 1388 0.219E-03
4342 T= 1576. E= -.14736782E+04 F= -.16424481E+04 E0= -.16424311E+04 EK= 0.58469E+02 SP= 0.11E+03 SK= 0.43E-01
Information: wavefunction orthogonal band 1210 0.8590
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164232744547E+04 0.12070E+00 -0.15193E+00 2420 0.931E-01 0.726E-01
RMM: 2 -0.164240719448E+04 -0.79749E-01 -0.32919E-01 2861 0.322E-01 0.120E+00
RMM: 3 -0.164276939189E+04 -0.36220E+00 -0.71010E-02 2580 0.146E-01 0.392E+00
RMM: 4 -0.164298298459E+04 -0.21359E+00 -0.64777E-02 2506 0.136E-01 0.380E+00
RMM: 5 -0.164246658844E+04 0.51640E+00 -0.35764E-02 2507 0.107E-01 0.152E+00
RMM: 6 -0.164237011806E+04 0.96470E-01 -0.16431E-02 2494 0.747E-02 0.566E-01
RMM: 7 -0.164236164457E+04 0.84735E-02 -0.52148E-03 2446 0.463E-02 0.356E-01
RMM: 8 -0.164236926587E+04 -0.76213E-02 -0.44319E-03 2535 0.360E-02 0.525E-01
RMM: 9 -0.164236343442E+04 0.58314E-02 -0.32240E-03 2551 0.301E-02 0.305E-01
RMM: 10 -0.164236245642E+04 0.97800E-03 -0.21211E-03 2547 0.253E-02 0.260E-01
RMM: 11 -0.164236055509E+04 0.19013E-02 -0.10700E-03 2494 0.200E-02 0.119E-01
RMM: 12 -0.164236022264E+04 0.33244E-03 -0.39855E-04 2431 0.128E-02 0.786E-02
RMM: 13 -0.164236005777E+04 0.16487E-03 -0.11341E-04 2297 0.735E-03 0.295E-02
RMM: 14 -0.164236005926E+04 -0.14907E-05 -0.38928E-05 1731 0.369E-03
4343 T= 1563. E= -.14736737E+04 F= -.16423601E+04 E0= -.16423372E+04 EK= 0.57990E+02 SP= 0.11E+03 SK= 0.60E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164201495407E+04 0.34510E+00 -0.15513E+00 2421 0.936E-01 0.753E-01
RMM: 2 -0.164224158023E+04 -0.22663E+00 -0.34060E-01 2838 0.329E-01 0.241E+00
RMM: 3 -0.164217704011E+04 0.64540E-01 -0.66951E-02 2568 0.146E-01 0.236E+00
RMM: 4 -0.164309163326E+04 -0.91459E+00 -0.82470E-02 2559 0.139E-01 0.477E+00
RMM: 5 -0.164214602816E+04 0.94561E+00 -0.54661E-02 2549 0.126E-01 0.151E+00
RMM: 6 -0.164206014440E+04 0.85884E-01 -0.19355E-02 2481 0.837E-02 0.617E-01
RMM: 7 -0.164205105654E+04 0.90879E-02 -0.70275E-03 2494 0.492E-02 0.356E-01
RMM: 8 -0.164205215842E+04 -0.11019E-02 -0.38068E-03 2473 0.363E-02 0.313E-01
RMM: 9 -0.164205917277E+04 -0.70144E-02 -0.42152E-03 2603 0.316E-02 0.482E-01
RMM: 10 -0.164205008826E+04 0.90845E-02 -0.23983E-03 2548 0.266E-02 0.256E-01
RMM: 11 -0.164204907539E+04 0.10129E-02 -0.10059E-03 2473 0.201E-02 0.125E-01
RMM: 12 -0.164204883931E+04 0.23608E-03 -0.37490E-04 2424 0.126E-02 0.733E-02
RMM: 13 -0.164204874225E+04 0.97060E-04 -0.13460E-04 2326 0.723E-03 0.513E-02
RMM: 14 -0.164204868582E+04 0.56426E-04 -0.52732E-05 1948 0.460E-03 0.310E-02
RMM: 15 -0.164204866939E+04 0.16430E-04 -0.22598E-05 1547 0.294E-03 0.149E-02
RMM: 16 -0.164204866724E+04 0.21551E-05 -0.93054E-06 1379 0.192E-03
4344 T= 1543. E= -.14736598E+04 F= -.16420487E+04 E0= -.16420270E+04 EK= 0.57241E+02 SP= 0.11E+03 SK= 0.76E-01
Information: wavefunction orthogonal band 1205 0.8938
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164162198285E+04 0.42669E+00 -0.16055E+00 2421 0.947E-01 0.716E-01
RMM: 2 -0.164166630345E+04 -0.44321E-01 -0.34998E-01 2869 0.334E-01 0.657E-01
RMM: 3 -0.164187388951E+04 -0.20759E+00 -0.92945E-02 2549 0.167E-01 0.296E+00
RMM: 4 -0.164234430756E+04 -0.47042E+00 -0.55334E-02 2502 0.127E-01 0.411E+00
RMM: 5 -0.164170964089E+04 0.63467E+00 -0.27612E-02 2491 0.990E-02 0.115E+00
RMM: 6 -0.164169467529E+04 0.14966E-01 -0.11358E-02 2531 0.625E-02 0.103E+00
RMM: 7 -0.164166278988E+04 0.31885E-01 -0.79756E-03 2521 0.499E-02 0.491E-01
RMM: 8 -0.164166911964E+04 -0.63298E-02 -0.55941E-03 2559 0.391E-02 0.583E-01
RMM: 9 -0.164165925948E+04 0.98602E-02 -0.33453E-03 2532 0.323E-02 0.302E-01
RMM: 10 -0.164165796745E+04 0.12920E-02 -0.16007E-03 2475 0.254E-02 0.186E-01
RMM: 11 -0.164165778369E+04 0.18376E-03 -0.76664E-04 2424 0.187E-02 0.118E-01
RMM: 12 -0.164165759999E+04 0.18370E-03 -0.30576E-04 2407 0.117E-02 0.675E-02
RMM: 13 -0.164165748566E+04 0.11433E-03 -0.97449E-05 2294 0.648E-03 0.357E-02
RMM: 14 -0.164165746803E+04 0.17634E-04 -0.35445E-05 1681 0.348E-03 0.201E-02
RMM: 15 -0.164165746623E+04 0.17960E-05 -0.15718E-05 1435 0.230E-03
4345 T= 1520. E= -.14736420E+04 F= -.16416575E+04 E0= -.16416376E+04 EK= 0.56382E+02 SP= 0.11E+03 SK= 0.85E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164138118447E+04 0.27628E+00 -0.16098E+00 2421 0.945E-01 0.667E-01
RMM: 2 -0.164156927518E+04 -0.18809E+00 -0.36554E-01 2857 0.338E-01 0.216E+00
RMM: 3 -0.164148965768E+04 0.79617E-01 -0.63384E-02 2614 0.142E-01 0.171E+00
RMM: 4 -0.164230798093E+04 -0.81832E+00 -0.67107E-02 2564 0.125E-01 0.466E+00
RMM: 5 -0.164145584975E+04 0.85213E+00 -0.40563E-02 2518 0.113E-01 0.109E+00
RMM: 6 -0.164142266687E+04 0.33183E-01 -0.12442E-02 2469 0.703E-02 0.471E-01
RMM: 7 -0.164142753433E+04 -0.48675E-02 -0.67757E-03 2553 0.446E-02 0.441E-01
RMM: 8 -0.164143062878E+04 -0.30944E-02 -0.57966E-03 2577 0.380E-02 0.482E-01
RMM: 9 -0.164142035904E+04 0.10270E-01 -0.31753E-03 2526 0.309E-02 0.266E-01
RMM: 10 -0.164141860194E+04 0.17571E-02 -0.16233E-03 2496 0.245E-02 0.167E-01
RMM: 11 -0.164141828982E+04 0.31212E-03 -0.66024E-04 2440 0.166E-02 0.127E-01
RMM: 12 -0.164141785660E+04 0.43321E-03 -0.20897E-04 2324 0.970E-03 0.451E-02
RMM: 13 -0.164141782824E+04 0.28369E-04 -0.61585E-05 1995 0.498E-03 0.230E-02
RMM: 14 -0.164141782321E+04 0.50263E-05 -0.24242E-05 1570 0.290E-03
4346 T= 1500. E= -.14736290E+04 F= -.16414178E+04 E0= -.16413953E+04 EK= 0.55659E+02 SP= 0.11E+03 SK= 0.89E-01
Information: wavefunction orthogonal band 1208 0.8775
Information: wavefunction orthogonal band 1210 0.8565
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164149518689E+04 -0.77359E-01 -0.15613E+00 2421 0.937E-01 0.642E-01
RMM: 2 -0.164217159509E+04 -0.67641E+00 -0.37976E-01 2819 0.342E-01 0.497E+00
RMM: 3 -0.164155282206E+04 0.61877E+00 -0.76715E-02 2528 0.162E-01 0.108E+00
RMM: 4 -0.164217596448E+04 -0.62314E+00 -0.68059E-02 2564 0.130E-01 0.356E+00
RMM: 5 -0.164155771962E+04 0.61824E+00 -0.36582E-02 2506 0.106E-01 0.992E-01
RMM: 6 -0.164154297750E+04 0.14742E-01 -0.12761E-02 2480 0.689E-02 0.622E-01
RMM: 7 -0.164153464563E+04 0.83319E-02 -0.62984E-03 2535 0.421E-02 0.368E-01
RMM: 8 -0.164154067164E+04 -0.60260E-02 -0.44623E-03 2531 0.356E-02 0.438E-01
RMM: 9 -0.164153493212E+04 0.57395E-02 -0.32650E-03 2554 0.296E-02 0.319E-01
RMM: 10 -0.164153152618E+04 0.34059E-02 -0.17987E-03 2511 0.253E-02 0.241E-01
RMM: 11 -0.164153040577E+04 0.11204E-02 -0.70265E-04 2434 0.177E-02 0.106E-01
RMM: 12 -0.164153026484E+04 0.14093E-03 -0.23063E-04 2338 0.101E-02 0.575E-02
RMM: 13 -0.164153019981E+04 0.65023E-04 -0.68384E-05 2065 0.526E-03 0.242E-02
RMM: 14 -0.164153019791E+04 0.18997E-05 -0.26660E-05 1599 0.302E-03
4347 T= 1490. E= -.14736216E+04 F= -.16415302E+04 E0= -.16415019E+04 EK= 0.55286E+02 SP= 0.11E+03 SK= 0.87E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164202965575E+04 -0.49946E+00 -0.16210E+00 2420 0.961E-01 0.740E-01
RMM: 2 -0.164234556581E+04 -0.31591E+00 -0.38201E-01 2863 0.338E-01 0.320E+00
RMM: 3 -0.164215418524E+04 0.19138E+00 -0.68765E-02 2565 0.150E-01 0.202E+00
RMM: 4 -0.164256768343E+04 -0.41350E+00 -0.70043E-02 2583 0.128E-01 0.277E+00
RMM: 5 -0.164224949198E+04 0.31819E+00 -0.42737E-02 2548 0.105E-01 0.199E+00
RMM: 6 -0.164207670305E+04 0.17279E+00 -0.23008E-02 2530 0.831E-02 0.679E-01
RMM: 7 -0.164207147139E+04 0.52317E-02 -0.80843E-03 2485 0.536E-02 0.445E-01
RMM: 8 -0.164207358195E+04 -0.21106E-02 -0.43858E-03 2490 0.381E-02 0.443E-01
RMM: 9 -0.164207393966E+04 -0.35771E-03 -0.38231E-03 2564 0.324E-02 0.426E-01
RMM: 10 -0.164206751178E+04 0.64279E-02 -0.20553E-03 2519 0.264E-02 0.179E-01
RMM: 11 -0.164206700515E+04 0.50663E-03 -0.75505E-04 2431 0.183E-02 0.108E-01
RMM: 12 -0.164206682782E+04 0.17733E-03 -0.26004E-04 2372 0.110E-02 0.577E-02
RMM: 13 -0.164206678846E+04 0.39359E-04 -0.83293E-05 2186 0.593E-03 0.327E-02
RMM: 14 -0.164206677960E+04 0.88609E-05 -0.34142E-05 1664 0.352E-03
4348 T= 1491. E= -.14736388E+04 F= -.16420668E+04 E0= -.16420324E+04 EK= 0.55324E+02 SP= 0.11E+03 SK= 0.84E-01
Information: wavefunction orthogonal band 1206 0.8870
Information: wavefunction orthogonal band 1209 0.8976
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164275677813E+04 -0.68999E+00 -0.15337E+00 2420 0.941E-01 0.748E-01
RMM: 2 -0.164280701757E+04 -0.50239E-01 -0.34572E-01 2880 0.322E-01 0.689E-01
RMM: 3 -0.164392298305E+04 -0.11160E+01 -0.96520E-02 2561 0.164E-01 0.604E+00
RMM: 4 -0.164297036876E+04 0.95261E+00 -0.60663E-02 2464 0.144E-01 0.206E+00
RMM: 5 -0.164296395892E+04 0.64098E-02 -0.29824E-02 2493 0.104E-01 0.188E+00
RMM: 6 -0.164280044368E+04 0.16352E+00 -0.12642E-02 2502 0.629E-02 0.543E-01
RMM: 7 -0.164279725555E+04 0.31881E-02 -0.69014E-03 2516 0.480E-02 0.448E-01
RMM: 8 -0.164280300076E+04 -0.57452E-02 -0.48727E-03 2537 0.372E-02 0.567E-01
RMM: 9 -0.164279528406E+04 0.77167E-02 -0.31102E-03 2536 0.300E-02 0.382E-01
RMM: 10 -0.164279290325E+04 0.23808E-02 -0.19174E-03 2516 0.268E-02 0.212E-01
RMM: 11 -0.164279263021E+04 0.27304E-03 -0.99116E-04 2470 0.204E-02 0.121E-01
RMM: 12 -0.164279241310E+04 0.21711E-03 -0.37868E-04 2416 0.133E-02 0.647E-02
RMM: 13 -0.164279238551E+04 0.27594E-04 -0.12767E-04 2330 0.704E-03 0.561E-02
RMM: 14 -0.164279229507E+04 0.90445E-04 -0.51918E-05 1977 0.442E-03 0.285E-02
RMM: 15 -0.164279228247E+04 0.12595E-04 -0.20671E-05 1520 0.290E-03 0.189E-02
RMM: 16 -0.164279227785E+04 0.46184E-05 -0.91388E-06 1376 0.191E-03
4349 T= 1497. E= -.14736605E+04 F= -.16427923E+04 E0= -.16427530E+04 EK= 0.55552E+02 SP= 0.11E+03 SK= 0.82E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164329859326E+04 -0.50631E+00 -0.15616E+00 2420 0.940E-01 0.738E-01
RMM: 2 -0.164338876163E+04 -0.90168E-01 -0.36240E-01 2876 0.330E-01 0.127E+00
RMM: 3 -0.164372602070E+04 -0.33726E+00 -0.78007E-02 2536 0.155E-01 0.354E+00
RMM: 4 -0.164433540107E+04 -0.60938E+00 -0.67667E-02 2533 0.134E-01 0.520E+00
RMM: 5 -0.164338036094E+04 0.95504E+00 -0.31324E-02 2477 0.108E-01 0.100E+00
RMM: 6 -0.164334395319E+04 0.36408E-01 -0.15758E-02 2520 0.722E-02 0.507E-01
RMM: 7 -0.164334231724E+04 0.16360E-02 -0.67696E-03 2492 0.475E-02 0.524E-01
RMM: 8 -0.164334001899E+04 0.22983E-02 -0.34199E-03 2458 0.360E-02 0.413E-01
RMM: 9 -0.164334094566E+04 -0.92668E-03 -0.27665E-03 2549 0.272E-02 0.402E-01
RMM: 10 -0.164333680605E+04 0.41396E-02 -0.20119E-03 2547 0.258E-02 0.201E-01
RMM: 11 -0.164333618305E+04 0.62300E-03 -0.87845E-04 2461 0.195E-02 0.139E-01
RMM: 12 -0.164333592554E+04 0.25751E-03 -0.31638E-04 2398 0.120E-02 0.834E-02
RMM: 13 -0.164333581664E+04 0.10890E-03 -0.95779E-05 2267 0.680E-03 0.349E-02
RMM: 14 -0.164333580727E+04 0.93708E-05 -0.45575E-05 1786 0.392E-03
4350 T= 1499. E= -.14736744E+04 F= -.16433358E+04 E0= -.16432923E+04 EK= 0.55608E+02 SP= 0.11E+03 SK= 0.82E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164347248679E+04 -0.13667E+00 -0.16718E+00 2420 0.963E-01 0.789E-01
RMM: 2 -0.164378367232E+04 -0.31119E+00 -0.39260E-01 2853 0.351E-01 0.280E+00
RMM: 3 -0.164363089201E+04 0.15278E+00 -0.78718E-02 2526 0.160E-01 0.227E+00
RMM: 4 -0.164493028080E+04 -0.12994E+01 -0.99137E-02 2551 0.154E-01 0.607E+00
RMM: 5 -0.164353577839E+04 0.13945E+01 -0.52103E-02 2517 0.131E-01 0.873E-01
RMM: 6 -0.164353278241E+04 0.29960E-02 -0.17278E-02 2492 0.805E-02 0.647E-01
RMM: 7 -0.164352185471E+04 0.10928E-01 -0.82600E-03 2501 0.499E-02 0.534E-01
RMM: 8 -0.164351368936E+04 0.81654E-02 -0.32923E-03 2433 0.363E-02 0.323E-01
RMM: 9 -0.164351955963E+04 -0.58703E-02 -0.31990E-03 2584 0.286E-02 0.430E-01
RMM: 10 -0.164351394860E+04 0.56110E-02 -0.25929E-03 2599 0.262E-02 0.262E-01
RMM: 11 -0.164351240691E+04 0.15417E-02 -0.10554E-03 2480 0.204E-02 0.155E-01
RMM: 12 -0.164351209344E+04 0.31347E-03 -0.37202E-04 2389 0.130E-02 0.748E-02
RMM: 13 -0.164351201728E+04 0.76157E-04 -0.11518E-04 2270 0.731E-03 0.425E-02
RMM: 14 -0.164351199366E+04 0.23625E-04 -0.44320E-05 1843 0.421E-03 0.267E-02
RMM: 15 -0.164351198775E+04 0.59103E-05 -0.21453E-05 1532 0.287E-03
4351 T= 1492. E= -.14736493E+04 F= -.16435120E+04 E0= -.16434652E+04 EK= 0.55337E+02 SP= 0.11E+03 SK= 0.80E-01
Information: wavefunction orthogonal band 1209 0.8971
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164355650174E+04 -0.44508E-01 -0.17309E+00 2420 0.972E-01 0.741E-01
RMM: 2 -0.164361345780E+04 -0.56956E-01 -0.39074E-01 2880 0.351E-01 0.720E-01
RMM: 3 -0.164436355661E+04 -0.75010E+00 -0.94602E-02 2579 0.164E-01 0.494E+00
RMM: 4 -0.164415361383E+04 0.20994E+00 -0.64235E-02 2477 0.145E-01 0.414E+00
RMM: 5 -0.164371552091E+04 0.43809E+00 -0.33578E-02 2491 0.110E-01 0.209E+00
RMM: 6 -0.164360637077E+04 0.10915E+00 -0.18938E-02 2498 0.829E-02 0.689E-01
RMM: 7 -0.164360093463E+04 0.54361E-02 -0.71272E-03 2470 0.530E-02 0.411E-01
RMM: 8 -0.164360876592E+04 -0.78313E-02 -0.43591E-03 2533 0.357E-02 0.426E-01
RMM: 9 -0.164360174613E+04 0.70198E-02 -0.28890E-03 2541 0.272E-02 0.314E-01
RMM: 10 -0.164359842174E+04 0.33244E-02 -0.18231E-03 2522 0.255E-02 0.211E-01
RMM: 11 -0.164359803614E+04 0.38560E-03 -0.10099E-03 2497 0.202E-02 0.153E-01
RMM: 12 -0.164359779593E+04 0.24022E-03 -0.41409E-04 2426 0.134E-02 0.995E-02
RMM: 13 -0.164359759981E+04 0.19612E-03 -0.12653E-04 2291 0.755E-03 0.365E-02
RMM: 14 -0.164359757922E+04 0.20584E-04 -0.41051E-05 1732 0.390E-03 0.231E-02
RMM: 15 -0.164359757468E+04 0.45393E-05 -0.16866E-05 1433 0.243E-03
4352 T= 1482. E= -.14736228E+04 F= -.16435976E+04 E0= -.16435492E+04 EK= 0.54987E+02 SP= 0.11E+03 SK= 0.76E-01
Information: wavefunction orthogonal band 1203 0.8844
Information: wavefunction orthogonal band 1208 0.8602
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164396363144E+04 -0.36605E+00 -0.16180E+00 2420 0.935E-01 0.685E-01
RMM: 2 -0.164403801304E+04 -0.74382E-01 -0.38996E-01 2886 0.337E-01 0.112E+00
RMM: 3 -0.164437865405E+04 -0.34064E+00 -0.70931E-02 2591 0.148E-01 0.379E+00
RMM: 4 -0.164459602565E+04 -0.21737E+00 -0.54982E-02 2534 0.123E-01 0.349E+00
RMM: 5 -0.164406814958E+04 0.52788E+00 -0.35903E-02 2524 0.105E-01 0.145E+00
RMM: 6 -0.164402684095E+04 0.41309E-01 -0.17371E-02 2509 0.751E-02 0.847E-01
RMM: 7 -0.164400652162E+04 0.20319E-01 -0.61014E-03 2463 0.479E-02 0.329E-01
RMM: 8 -0.164400889160E+04 -0.23700E-02 -0.32557E-03 2456 0.347E-02 0.352E-01
RMM: 9 -0.164401390949E+04 -0.50179E-02 -0.36662E-03 2599 0.310E-02 0.464E-01
RMM: 10 -0.164400679363E+04 0.71159E-02 -0.25267E-03 2594 0.261E-02 0.228E-01
RMM: 11 -0.164400549820E+04 0.12954E-02 -0.13397E-03 2536 0.209E-02 0.194E-01
RMM: 12 -0.164400475545E+04 0.74276E-03 -0.55964E-04 2457 0.147E-02 0.101E-01
RMM: 13 -0.164400448538E+04 0.27007E-03 -0.17100E-04 2305 0.873E-03 0.542E-02
RMM: 14 -0.164400442596E+04 0.59426E-04 -0.49375E-05 1867 0.453E-03 0.265E-02
RMM: 15 -0.164400442051E+04 0.54420E-05 -0.21208E-05 1532 0.284E-03
4353 T= 1481. E= -.14736158E+04 F= -.16440044E+04 E0= -.16439573E+04 EK= 0.54957E+02 SP= 0.12E+03 SK= 0.71E-01
Information: wavefunction orthogonal band 1200 0.8898
Information: wavefunction orthogonal band 1208 0.8951
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164483201774E+04 -0.82759E+00 -0.13700E+00 2420 0.844E-01 0.613E-01
RMM: 2 -0.164509646451E+04 -0.26445E+00 -0.37370E-01 2897 0.317E-01 0.309E+00
RMM: 3 -0.164491723578E+04 0.17923E+00 -0.58850E-02 2549 0.141E-01 0.136E+00
RMM: 4 -0.164556513699E+04 -0.64790E+00 -0.57541E-02 2579 0.118E-01 0.414E+00
RMM: 5 -0.164494675211E+04 0.61838E+00 -0.37442E-02 2537 0.106E-01 0.133E+00
RMM: 6 -0.164487443054E+04 0.72322E-01 -0.14082E-02 2480 0.713E-02 0.444E-01
RMM: 7 -0.164487235649E+04 0.20741E-02 -0.50129E-03 2483 0.432E-02 0.418E-01
RMM: 8 -0.164487247962E+04 -0.12313E-03 -0.27064E-03 2464 0.314E-02 0.334E-01
RMM: 9 -0.164487664503E+04 -0.41654E-02 -0.24117E-03 2570 0.254E-02 0.411E-01
RMM: 10 -0.164487096686E+04 0.56782E-02 -0.18426E-03 2582 0.233E-02 0.234E-01
RMM: 11 -0.164487019268E+04 0.77418E-03 -0.81711E-04 2479 0.177E-02 0.133E-01
RMM: 12 -0.164486981279E+04 0.37989E-03 -0.28494E-04 2342 0.112E-02 0.701E-02
RMM: 13 -0.164486970164E+04 0.11116E-03 -0.80522E-05 2188 0.581E-03 0.272E-02
RMM: 14 -0.164486969316E+04 0.84799E-05 -0.34769E-05 1688 0.343E-03
4354 T= 1493. E= -.14736387E+04 F= -.16448697E+04 E0= -.16448265E+04 EK= 0.55370E+02 SP= 0.12E+03 SK= 0.67E-01
Information: wavefunction orthogonal band 1210 0.8854
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164584186155E+04 -0.97216E+00 -0.12987E+00 2420 0.824E-01 0.616E-01
RMM: 2 -0.164591663009E+04 -0.74769E-01 -0.34313E-01 2912 0.305E-01 0.117E+00
RMM: 3 -0.164610542539E+04 -0.18880E+00 -0.55577E-02 2593 0.132E-01 0.290E+00
RMM: 4 -0.164625283763E+04 -0.14741E+00 -0.49534E-02 2551 0.114E-01 0.277E+00
RMM: 5 -0.164603053850E+04 0.22230E+00 -0.31906E-02 2527 0.961E-02 0.234E+00
RMM: 6 -0.164588056375E+04 0.14997E+00 -0.17929E-02 2513 0.780E-02 0.489E-01
RMM: 7 -0.164588112694E+04 -0.56319E-03 -0.75779E-03 2512 0.496E-02 0.368E-01
RMM: 8 -0.164587863060E+04 0.24963E-02 -0.22108E-03 2427 0.300E-02 0.222E-01
RMM: 9 -0.164588935005E+04 -0.10719E-01 -0.30398E-03 2610 0.274E-02 0.419E-01
RMM: 10 -0.164587836604E+04 0.10984E-01 -0.20401E-03 2593 0.233E-02 0.201E-01
RMM: 11 -0.164587740778E+04 0.95826E-03 -0.76949E-04 2467 0.177E-02 0.106E-01
RMM: 12 -0.164587731786E+04 0.89919E-04 -0.26727E-04 2331 0.106E-02 0.781E-02
RMM: 13 -0.164587718566E+04 0.13220E-03 -0.89872E-05 2222 0.606E-03 0.316E-02
RMM: 14 -0.164587717037E+04 0.15285E-04 -0.30904E-05 1620 0.344E-03 0.203E-02
RMM: 15 -0.164587716750E+04 0.28762E-05 -0.13956E-05 1414 0.228E-03
4355 T= 1507. E= -.14736712E+04 F= -.16458772E+04 E0= -.16458384E+04 EK= 0.55919E+02 SP= 0.12E+03 SK= 0.67E-01
Information: wavefunction orthogonal band 1203 0.8939
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164655803678E+04 -0.68087E+00 -0.14228E+00 2421 0.872E-01 0.734E-01
RMM: 2 -0.164682668551E+04 -0.26865E+00 -0.36787E-01 2881 0.320E-01 0.310E+00
RMM: 3 -0.164666526302E+04 0.16142E+00 -0.62798E-02 2557 0.144E-01 0.177E+00
RMM: 4 -0.164772226558E+04 -0.10570E+01 -0.90669E-02 2546 0.147E-01 0.507E+00
RMM: 5 -0.164661485862E+04 0.11074E+01 -0.45735E-02 2519 0.119E-01 0.786E-01
RMM: 6 -0.164660774409E+04 0.71145E-02 -0.16350E-02 2519 0.757E-02 0.547E-01
RMM: 7 -0.164660353534E+04 0.42088E-02 -0.67345E-03 2543 0.426E-02 0.579E-01
RMM: 8 -0.164659649859E+04 0.70367E-02 -0.34310E-03 2456 0.365E-02 0.295E-01
RMM: 9 -0.164660263018E+04 -0.61316E-02 -0.26963E-03 2531 0.293E-02 0.377E-01
RMM: 10 -0.164659696874E+04 0.56614E-02 -0.19332E-03 2555 0.227E-02 0.240E-01
RMM: 11 -0.164659485395E+04 0.21148E-02 -0.83605E-04 2466 0.186E-02 0.129E-01
RMM: 12 -0.164659465706E+04 0.19689E-03 -0.29808E-04 2322 0.116E-02 0.756E-02
RMM: 13 -0.164659458954E+04 0.67518E-04 -0.87992E-05 2215 0.636E-03 0.321E-02
RMM: 14 -0.164659457708E+04 0.12456E-04 -0.32887E-05 1662 0.346E-03 0.220E-02
RMM: 15 -0.164659457202E+04 0.50640E-05 -0.12308E-05 1390 0.220E-03
4356 T= 1515. E= -.14736827E+04 F= -.16465946E+04 E0= -.16465585E+04 EK= 0.56189E+02 SP= 0.12E+03 SK= 0.70E-01
Information: wavefunction orthogonal band 1208 0.8964
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164688804251E+04 -0.29347E+00 -0.14672E+00 2420 0.888E-01 0.695E-01
RMM: 2 -0.164697287500E+04 -0.84832E-01 -0.35757E-01 2900 0.320E-01 0.150E+00
RMM: 3 -0.164716673287E+04 -0.19386E+00 -0.60961E-02 2580 0.140E-01 0.304E+00
RMM: 4 -0.164700464763E+04 0.16209E+00 -0.32809E-02 2531 0.102E-01 0.141E+00
RMM: 5 -0.164701128033E+04 -0.66327E-02 -0.14979E-02 2477 0.705E-02 0.143E+00
RMM: 6 -0.164694218980E+04 0.69091E-01 -0.77642E-03 2523 0.482E-02 0.632E-01
RMM: 7 -0.164692725877E+04 0.14931E-01 -0.45328E-03 2492 0.404E-02 0.395E-01
RMM: 8 -0.164693223949E+04 -0.49807E-02 -0.32056E-03 2537 0.320E-02 0.443E-01
RMM: 9 -0.164692906014E+04 0.31793E-02 -0.24391E-03 2571 0.256E-02 0.326E-01
RMM: 10 -0.164692568803E+04 0.33721E-02 -0.18642E-03 2560 0.251E-02 0.207E-01
RMM: 11 -0.164692492319E+04 0.76484E-03 -0.80894E-04 2461 0.187E-02 0.123E-01
RMM: 12 -0.164692474329E+04 0.17990E-03 -0.25812E-04 2329 0.110E-02 0.662E-02
RMM: 13 -0.164692469102E+04 0.52268E-04 -0.77159E-05 2147 0.588E-03 0.352E-02
RMM: 14 -0.164692467950E+04 0.11525E-04 -0.26267E-05 1602 0.328E-03 0.192E-02
RMM: 15 -0.164692467640E+04 0.31003E-05 -0.10928E-05 1375 0.207E-03
4357 T= 1512. E= -.14736573E+04 F= -.16469247E+04 E0= -.16468905E+04 EK= 0.56095E+02 SP= 0.12E+03 SK= 0.74E-01
Information: wavefunction orthogonal band 1200 0.8922
Information: wavefunction orthogonal band 1208 0.8918
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164716953191E+04 -0.24485E+00 -0.14260E+00 2420 0.878E-01 0.684E-01
RMM: 2 -0.164721849459E+04 -0.48963E-01 -0.33424E-01 2898 0.314E-01 0.751E-01
RMM: 3 -0.164762489227E+04 -0.40640E+00 -0.68187E-02 2550 0.144E-01 0.321E+00
RMM: 4 -0.164765866946E+04 -0.33777E-01 -0.44489E-02 2472 0.117E-01 0.341E+00
RMM: 5 -0.164724555432E+04 0.41312E+00 -0.18338E-02 2481 0.838E-02 0.108E+00
RMM: 6 -0.164721215657E+04 0.33398E-01 -0.12530E-02 2512 0.626E-02 0.568E-01
RMM: 7 -0.164721077609E+04 0.13805E-02 -0.63654E-03 2507 0.455E-02 0.484E-01
RMM: 8 -0.164721038963E+04 0.38646E-03 -0.32365E-03 2480 0.334E-02 0.416E-01
RMM: 9 -0.164720878162E+04 0.16080E-02 -0.25737E-03 2544 0.269E-02 0.370E-01
RMM: 10 -0.164720470084E+04 0.40808E-02 -0.17046E-03 2512 0.256E-02 0.203E-01
RMM: 11 -0.164720425600E+04 0.44484E-03 -0.81380E-04 2462 0.187E-02 0.130E-01
RMM: 12 -0.164720406520E+04 0.19080E-03 -0.26757E-04 2318 0.110E-02 0.556E-02
RMM: 13 -0.164720402689E+04 0.38311E-04 -0.66268E-05 2081 0.531E-03 0.252E-02
RMM: 14 -0.164720401783E+04 0.90611E-05 -0.22353E-05 1557 0.268E-03
4358 T= 1508. E= -.14736209E+04 F= -.16472040E+04 E0= -.16471733E+04 EK= 0.55950E+02 SP= 0.12E+03 SK= 0.77E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164780795607E+04 -0.60393E+00 -0.13239E+00 2421 0.836E-01 0.643E-01
RMM: 2 -0.164787749858E+04 -0.69543E-01 -0.34587E-01 2908 0.306E-01 0.878E-01
RMM: 3 -0.164809857048E+04 -0.22107E+00 -0.58030E-02 2555 0.134E-01 0.266E+00
RMM: 4 -0.164852772951E+04 -0.42916E+00 -0.57592E-02 2500 0.126E-01 0.463E+00
RMM: 5 -0.164795038334E+04 0.57735E+00 -0.33778E-02 2495 0.106E-01 0.163E+00
RMM: 6 -0.164785327071E+04 0.97113E-01 -0.15114E-02 2476 0.756E-02 0.563E-01
RMM: 7 -0.164784790917E+04 0.53615E-02 -0.82839E-03 2530 0.494E-02 0.348E-01
RMM: 8 -0.164784454431E+04 0.33649E-02 -0.25959E-03 2423 0.321E-02 0.224E-01
RMM: 9 -0.164784821349E+04 -0.36692E-02 -0.20944E-03 2520 0.254E-02 0.324E-01
RMM: 10 -0.164784593292E+04 0.22806E-02 -0.15875E-03 2554 0.206E-02 0.239E-01
RMM: 11 -0.164784377078E+04 0.21621E-02 -0.78148E-04 2488 0.174E-02 0.115E-01
RMM: 12 -0.164784356592E+04 0.20486E-03 -0.27306E-04 2339 0.112E-02 0.512E-02
RMM: 13 -0.164784352607E+04 0.39852E-04 -0.66969E-05 2092 0.539E-03 0.314E-02
RMM: 14 -0.164784351515E+04 0.10921E-04 -0.25898E-05 1592 0.295E-03 0.192E-02
RMM: 15 -0.164784350926E+04 0.58809E-05 -0.10032E-05 1386 0.189E-03
4359 T= 1513. E= -.14736291E+04 F= -.16478435E+04 E0= -.16478177E+04 EK= 0.56114E+02 SP= 0.12E+03 SK= 0.81E-01
Information: wavefunction orthogonal band 1201 0.8678
Information: wavefunction orthogonal band 1207 0.8818
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164878221669E+04 -0.93870E+00 -0.12446E+00 2421 0.810E-01 0.578E-01
RMM: 2 -0.164888495633E+04 -0.10274E+00 -0.33279E-01 2906 0.299E-01 0.132E+00
RMM: 3 -0.164892245842E+04 -0.37502E-01 -0.51175E-02 2562 0.128E-01 0.196E+00
RMM: 4 -0.164953412890E+04 -0.61167E+00 -0.51643E-02 2524 0.116E-01 0.451E+00
RMM: 5 -0.164884420696E+04 0.68992E+00 -0.28394E-02 2489 0.981E-02 0.788E-01
RMM: 6 -0.164882489426E+04 0.19313E-01 -0.89482E-03 2476 0.610E-02 0.416E-01
RMM: 7 -0.164882346855E+04 0.14257E-02 -0.49539E-03 2500 0.394E-02 0.466E-01
RMM: 8 -0.164882308618E+04 0.38237E-03 -0.36286E-03 2538 0.313E-02 0.455E-01
RMM: 9 -0.164881808587E+04 0.50003E-02 -0.21257E-03 2521 0.259E-02 0.246E-01
RMM: 10 -0.164881712475E+04 0.96113E-03 -0.11235E-03 2489 0.208E-02 0.153E-01
RMM: 11 -0.164881676690E+04 0.35784E-03 -0.56450E-04 2460 0.151E-02 0.108E-01
RMM: 12 -0.164881650196E+04 0.26494E-03 -0.21700E-04 2317 0.960E-03 0.580E-02
RMM: 13 -0.164881643256E+04 0.69403E-04 -0.64310E-05 2074 0.531E-03 0.286E-02
RMM: 14 -0.164881641720E+04 0.15358E-04 -0.28011E-05 1606 0.296E-03 0.185E-02
RMM: 15 -0.164881641364E+04 0.35638E-05 -0.10061E-05 1381 0.191E-03
4360 T= 1525. E= -.14736703E+04 F= -.16488164E+04 E0= -.16487939E+04 EK= 0.56564E+02 SP= 0.12E+03 SK= 0.87E-01
Information: wavefunction orthogonal band 1205 0.8866
Information: wavefunction orthogonal band 1210 0.8931
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164969861503E+04 -0.88220E+00 -0.12504E+00 2420 0.835E-01 0.664E-01
RMM: 2 -0.164972886098E+04 -0.30246E-01 -0.29341E-01 2890 0.294E-01 0.439E-01
RMM: 3 -0.165080425590E+04 -0.10754E+01 -0.88135E-02 2538 0.157E-01 0.524E+00
RMM: 4 -0.164988864080E+04 0.91562E+00 -0.46915E-02 2445 0.128E-01 0.219E+00
RMM: 5 -0.164975347203E+04 0.13517E+00 -0.16927E-02 2521 0.803E-02 0.898E-01
RMM: 6 -0.164974051818E+04 0.12954E-01 -0.10244E-02 2508 0.550E-02 0.649E-01
RMM: 7 -0.164973346724E+04 0.70509E-02 -0.52847E-03 2493 0.415E-02 0.443E-01
RMM: 8 -0.164973418196E+04 -0.71472E-03 -0.28004E-03 2484 0.309E-02 0.329E-01
RMM: 9 -0.164973382635E+04 0.35561E-03 -0.21856E-03 2552 0.239E-02 0.325E-01
RMM: 10 -0.164972948873E+04 0.43376E-02 -0.15606E-03 2553 0.227E-02 0.227E-01
RMM: 11 -0.164972900399E+04 0.48473E-03 -0.90880E-04 2508 0.189E-02 0.131E-01
RMM: 12 -0.164972875585E+04 0.24814E-03 -0.37955E-04 2423 0.126E-02 0.818E-02
RMM: 13 -0.164972859471E+04 0.16114E-03 -0.10010E-04 2272 0.663E-03 0.320E-02
RMM: 14 -0.164972857873E+04 0.15984E-04 -0.34185E-05 1647 0.331E-03 0.211E-02
RMM: 15 -0.164972856981E+04 0.89140E-05 -0.12699E-05 1396 0.207E-03
4361 T= 1535. E= -.14736950E+04 F= -.16497286E+04 E0= -.16497074E+04 EK= 0.56942E+02 SP= 0.12E+03 SK= 0.96E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165024675389E+04 -0.51818E+00 -0.12659E+00 2421 0.841E-01 0.699E-01
RMM: 2 -0.165033664669E+04 -0.89893E-01 -0.29867E-01 2874 0.295E-01 0.151E+00
RMM: 3 -0.165046486490E+04 -0.12822E+00 -0.52651E-02 2588 0.129E-01 0.253E+00
RMM: 4 -0.165048970717E+04 -0.24842E-01 -0.42556E-02 2567 0.104E-01 0.169E+00
RMM: 5 -0.165040956202E+04 0.80145E-01 -0.21823E-02 2502 0.777E-02 0.186E+00
RMM: 6 -0.165028303297E+04 0.12653E+00 -0.14313E-02 2531 0.648E-02 0.586E-01
RMM: 7 -0.165027988039E+04 0.31526E-02 -0.65413E-03 2530 0.448E-02 0.321E-01
RMM: 8 -0.165028402227E+04 -0.41419E-02 -0.31700E-03 2492 0.318E-02 0.387E-01
RMM: 9 -0.165028304587E+04 0.97640E-03 -0.30222E-03 2575 0.283E-02 0.364E-01
RMM: 10 -0.165027756700E+04 0.54789E-02 -0.19490E-03 2547 0.254E-02 0.203E-01
RMM: 11 -0.165027685067E+04 0.71633E-03 -0.79696E-04 2463 0.186E-02 0.117E-01
RMM: 12 -0.165027668573E+04 0.16493E-03 -0.27996E-04 2351 0.113E-02 0.735E-02
RMM: 13 -0.165027659613E+04 0.89605E-04 -0.82188E-05 2246 0.621E-03 0.276E-02
RMM: 14 -0.165027658815E+04 0.79729E-05 -0.26430E-05 1584 0.314E-03
4362 T= 1535. E= -.14736968E+04 F= -.16502766E+04 E0= -.16502570E+04 EK= 0.56946E+02 SP= 0.12E+03 SK= 0.11E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165033239762E+04 -0.55801E-01 -0.12250E+00 2420 0.821E-01 0.649E-01
RMM: 2 -0.165052461949E+04 -0.19222E+00 -0.30792E-01 2886 0.295E-01 0.254E+00
RMM: 3 -0.165042203304E+04 0.10259E+00 -0.50610E-02 2562 0.129E-01 0.145E+00
RMM: 4 -0.165060757080E+04 -0.18554E+00 -0.34741E-02 2601 0.947E-02 0.195E+00
RMM: 5 -0.165040941835E+04 0.19815E+00 -0.16625E-02 2480 0.693E-02 0.108E+00
RMM: 6 -0.165037008744E+04 0.39331E-01 -0.10674E-02 2524 0.551E-02 0.473E-01
RMM: 7 -0.165036546210E+04 0.46253E-02 -0.44944E-03 2491 0.392E-02 0.339E-01
RMM: 8 -0.165036856710E+04 -0.31050E-02 -0.30740E-03 2523 0.310E-02 0.397E-01
RMM: 9 -0.165036795900E+04 0.60810E-03 -0.22922E-03 2563 0.248E-02 0.335E-01
RMM: 10 -0.165036337932E+04 0.45797E-02 -0.14169E-03 2531 0.223E-02 0.172E-01
RMM: 11 -0.165036314809E+04 0.23122E-03 -0.60228E-04 2466 0.157E-02 0.113E-01
RMM: 12 -0.165036292110E+04 0.22699E-03 -0.18941E-04 2307 0.927E-03 0.405E-02
RMM: 13 -0.165036291078E+04 0.10320E-04 -0.57216E-05 2011 0.473E-03 0.299E-02
RMM: 14 -0.165036288939E+04 0.21388E-04 -0.24629E-05 1587 0.293E-03 0.197E-02
RMM: 15 -0.165036287876E+04 0.10633E-04 -0.92087E-06 1377 0.187E-03 0.998E-03
RMM: 16 -0.165036287770E+04 0.10596E-05 -0.45017E-06 1315 0.131E-03
4363 T= 1522. E= -.14736958E+04 F= -.16503629E+04 E0= -.16503470E+04 EK= 0.56460E+02 SP= 0.12E+03 SK= 0.12E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164997646874E+04 0.38641E+00 -0.12624E+00 2421 0.803E-01 0.590E-01
RMM: 2 -0.165005972474E+04 -0.83256E-01 -0.35205E-01 2926 0.300E-01 0.113E+00
RMM: 3 -0.165017795430E+04 -0.11823E+00 -0.50592E-02 2552 0.128E-01 0.227E+00
RMM: 4 -0.165053317567E+04 -0.35522E+00 -0.52239E-02 2534 0.117E-01 0.372E+00
RMM: 5 -0.165009072454E+04 0.44245E+00 -0.29139E-02 2502 0.952E-02 0.114E+00
RMM: 6 -0.165002133081E+04 0.69394E-01 -0.12617E-02 2480 0.661E-02 0.576E-01
RMM: 7 -0.165001572422E+04 0.56066E-02 -0.54097E-03 2498 0.424E-02 0.336E-01
RMM: 8 -0.165002161464E+04 -0.58904E-02 -0.34910E-03 2525 0.310E-02 0.477E-01
RMM: 9 -0.165001419822E+04 0.74164E-02 -0.23527E-03 2531 0.259E-02 0.232E-01
RMM: 10 -0.165001302152E+04 0.11767E-02 -0.11704E-03 2485 0.211E-02 0.156E-01
RMM: 11 -0.165001280128E+04 0.22024E-03 -0.58137E-04 2461 0.154E-02 0.988E-02
RMM: 12 -0.165001263621E+04 0.16507E-03 -0.24362E-04 2406 0.983E-03 0.713E-02
RMM: 13 -0.165001244564E+04 0.19057E-03 -0.78871E-05 2214 0.577E-03 0.305E-02
RMM: 14 -0.165001243539E+04 0.10251E-04 -0.25814E-05 1582 0.321E-03 0.194E-02
RMM: 15 -0.165001243320E+04 0.21931E-05 -0.10660E-05 1378 0.206E-03
4364 T= 1497. E= -.14736885E+04 F= -.16500124E+04 E0= -.16500017E+04 EK= 0.55530E+02 SP= 0.12E+03 SK= 0.12E+00
Information: wavefunction orthogonal band 1210 0.8956
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164930514732E+04 0.70729E+00 -0.12394E+00 2424 0.785E-01 0.576E-01
RMM: 2 -0.164939108132E+04 -0.85934E-01 -0.36358E-01 2933 0.298E-01 0.112E+00
RMM: 3 -0.164947237004E+04 -0.81289E-01 -0.50780E-02 2583 0.127E-01 0.194E+00
RMM: 4 -0.165002762099E+04 -0.55525E+00 -0.50195E-02 2558 0.111E-01 0.439E+00
RMM: 5 -0.164938707729E+04 0.64054E+00 -0.30006E-02 2504 0.975E-02 0.106E+00
RMM: 6 -0.164934925151E+04 0.37826E-01 -0.11370E-02 2475 0.648E-02 0.523E-01
RMM: 7 -0.164934685060E+04 0.24009E-02 -0.56028E-03 2534 0.407E-02 0.334E-01
RMM: 8 -0.164934884096E+04 -0.19904E-02 -0.29629E-03 2495 0.301E-02 0.357E-01
RMM: 9 -0.164934486779E+04 0.39732E-02 -0.16860E-03 2491 0.224E-02 0.222E-01
RMM: 10 -0.164934308992E+04 0.17779E-02 -0.10043E-03 2497 0.190E-02 0.158E-01
RMM: 11 -0.164934274006E+04 0.34986E-03 -0.55340E-04 2478 0.147E-02 0.101E-01
RMM: 12 -0.164934256287E+04 0.17719E-03 -0.21076E-04 2326 0.968E-03 0.482E-02
RMM: 13 -0.164934252373E+04 0.39145E-04 -0.65650E-05 2087 0.508E-03 0.347E-02
RMM: 14 -0.164934249200E+04 0.31727E-04 -0.23822E-05 1561 0.299E-03 0.155E-02
RMM: 15 -0.164934248827E+04 0.37302E-05 -0.81595E-06 1376 0.177E-03
4365 T= 1464. E= -.14736759E+04 F= -.16493425E+04 E0= -.16493342E+04 EK= 0.54300E+02 SP= 0.12E+03 SK= 0.12E+00
Information: wavefunction orthogonal band 1206 0.8949
Information: wavefunction orthogonal band 1207 0.8980
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164846783017E+04 0.87466E+00 -0.11554E+00 2421 0.769E-01 0.523E-01
RMM: 2 -0.164855906893E+04 -0.91239E-01 -0.31701E-01 2918 0.289E-01 0.127E+00
RMM: 3 -0.164856943285E+04 -0.10364E-01 -0.44737E-02 2600 0.120E-01 0.151E+00
RMM: 4 -0.164908185521E+04 -0.51242E+00 -0.43122E-02 2555 0.103E-01 0.394E+00
RMM: 5 -0.164852962604E+04 0.55223E+00 -0.26261E-02 2513 0.904E-02 0.909E-01
RMM: 6 -0.164850564725E+04 0.23979E-01 -0.88175E-03 2468 0.579E-02 0.459E-01
RMM: 7 -0.164850410325E+04 0.15440E-02 -0.43694E-03 2511 0.374E-02 0.339E-01
RMM: 8 -0.164850449357E+04 -0.39033E-03 -0.24335E-03 2493 0.281E-02 0.291E-01
RMM: 9 -0.164850320871E+04 0.12849E-02 -0.15207E-03 2520 0.204E-02 0.238E-01
RMM: 10 -0.164850085786E+04 0.23508E-02 -0.11648E-03 2542 0.190E-02 0.152E-01
RMM: 11 -0.164850029942E+04 0.55844E-03 -0.56346E-04 2478 0.147E-02 0.906E-02
RMM: 12 -0.164850014754E+04 0.15188E-03 -0.18289E-04 2306 0.910E-03 0.449E-02
RMM: 13 -0.164850010122E+04 0.46318E-04 -0.52104E-05 1884 0.455E-03 0.279E-02
RMM: 14 -0.164850008454E+04 0.16680E-04 -0.18324E-05 1499 0.261E-03 0.151E-02
RMM: 15 -0.164850008141E+04 0.31315E-05 -0.70219E-06 1352 0.165E-03
4366 T= 1427. E= -.14736583E+04 F= -.16485001E+04 E0= -.16484887E+04 EK= 0.52949E+02 SP= 0.12E+03 SK= 0.96E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164767154295E+04 0.82854E+00 -0.11500E+00 2422 0.760E-01 0.502E-01
RMM: 2 -0.164771422389E+04 -0.42681E-01 -0.31145E-01 2926 0.288E-01 0.669E-01
RMM: 3 -0.164793343894E+04 -0.21922E+00 -0.48172E-02 2602 0.122E-01 0.267E+00
RMM: 4 -0.164797388399E+04 -0.40445E-01 -0.28834E-02 2502 0.949E-02 0.262E+00
RMM: 5 -0.164771533168E+04 0.25855E+00 -0.12643E-02 2466 0.685E-02 0.507E-01
RMM: 6 -0.164771355909E+04 0.17726E-02 -0.70592E-03 2541 0.463E-02 0.471E-01
RMM: 7 -0.164770588548E+04 0.76736E-02 -0.25757E-03 2441 0.311E-02 0.317E-01
RMM: 8 -0.164770834237E+04 -0.24569E-02 -0.22047E-03 2546 0.249E-02 0.352E-01
RMM: 9 -0.164770526951E+04 0.30729E-02 -0.16602E-03 2553 0.216E-02 0.218E-01
RMM: 10 -0.164770449184E+04 0.77766E-03 -0.10006E-03 2537 0.176E-02 0.142E-01
RMM: 11 -0.164770372901E+04 0.76283E-03 -0.47074E-04 2474 0.131E-02 0.752E-02
RMM: 12 -0.164770357519E+04 0.15382E-03 -0.13468E-04 2290 0.801E-03 0.331E-02
RMM: 13 -0.164770355936E+04 0.15826E-04 -0.38501E-05 1706 0.377E-03 0.238E-02
RMM: 14 -0.164770355253E+04 0.68368E-05 -0.13475E-05 1411 0.226E-03
4367 T= 1394. E= -.14736392E+04 F= -.16477036E+04 E0= -.16476850E+04 EK= 0.51719E+02 SP= 0.12E+03 SK= 0.68E-01
Information: wavefunction orthogonal band 1209 0.8842
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164712651353E+04 0.57705E+00 -0.11181E+00 2420 0.746E-01 0.508E-01
RMM: 2 -0.164716955854E+04 -0.43045E-01 -0.31413E-01 2930 0.284E-01 0.731E-01
RMM: 3 -0.164738807974E+04 -0.21852E+00 -0.47046E-02 2579 0.122E-01 0.268E+00
RMM: 4 -0.164748163894E+04 -0.93559E-01 -0.32323E-02 2556 0.942E-02 0.238E+00
RMM: 5 -0.164717758582E+04 0.30405E+00 -0.13938E-02 2473 0.695E-02 0.883E-01
RMM: 6 -0.164716282293E+04 0.14763E-01 -0.70952E-03 2502 0.483E-02 0.342E-01
RMM: 7 -0.164716087942E+04 0.19435E-02 -0.30797E-03 2478 0.323E-02 0.298E-01
RMM: 8 -0.164716012738E+04 0.75204E-03 -0.14123E-03 2472 0.225E-02 0.187E-01
RMM: 9 -0.164716294729E+04 -0.28199E-02 -0.15123E-03 2592 0.190E-02 0.283E-01
RMM: 10 -0.164715937706E+04 0.35702E-02 -0.99569E-04 2559 0.171E-02 0.148E-01
RMM: 11 -0.164715902903E+04 0.34803E-03 -0.47701E-04 2488 0.136E-02 0.841E-02
RMM: 12 -0.164715890705E+04 0.12198E-03 -0.15818E-04 2291 0.835E-03 0.402E-02
RMM: 13 -0.164715887186E+04 0.35187E-04 -0.42121E-05 1749 0.419E-03 0.186E-02
RMM: 14 -0.164715887318E+04 -0.13119E-05 -0.14543E-05 1415 0.229E-03
4368 T= 1370. E= -.14736266E+04 F= -.16471589E+04 E0= -.16471329E+04 EK= 0.50834E+02 SP= 0.12E+03 SK= 0.38E-01
Information: wavefunction orthogonal band 1210 0.8821
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164691945186E+04 0.23942E+00 -0.11091E+00 2425 0.733E-01 0.507E-01
RMM: 2 -0.164701930773E+04 -0.99856E-01 -0.32163E-01 2925 0.283E-01 0.147E+00
RMM: 3 -0.164701204720E+04 0.72605E-02 -0.43191E-02 2592 0.118E-01 0.149E+00
RMM: 4 -0.164750004539E+04 -0.48800E+00 -0.40191E-02 2516 0.101E-01 0.341E+00
RMM: 5 -0.164695700045E+04 0.54304E+00 -0.22001E-02 2485 0.851E-02 0.476E-01
RMM: 6 -0.164695915054E+04 -0.21501E-02 -0.62777E-03 2500 0.503E-02 0.339E-01
RMM: 7 -0.164695880972E+04 0.34082E-03 -0.34305E-03 2528 0.298E-02 0.389E-01
RMM: 8 -0.164695431244E+04 0.44973E-02 -0.19040E-03 2480 0.257E-02 0.223E-01
RMM: 9 -0.164695730297E+04 -0.29905E-02 -0.17115E-03 2577 0.211E-02 0.353E-01
RMM: 10 -0.164695313388E+04 0.41691E-02 -0.94914E-04 2533 0.170E-02 0.122E-01
RMM: 11 -0.164695287849E+04 0.25539E-03 -0.33927E-04 2417 0.120E-02 0.709E-02
RMM: 12 -0.164695279539E+04 0.83099E-04 -0.12476E-04 2276 0.733E-03 0.393E-02
RMM: 13 -0.164695277366E+04 0.21728E-04 -0.37461E-05 1703 0.389E-03 0.204E-02
RMM: 14 -0.164695276532E+04 0.83420E-05 -0.16018E-05 1454 0.231E-03
4369 T= 1358. E= -.14736300E+04 F= -.16469528E+04 E0= -.16469216E+04 EK= 0.50384E+02 SP= 0.12E+03 SK= 0.14E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164697902010E+04 -0.26246E-01 -0.11408E+00 2430 0.742E-01 0.521E-01
RMM: 2 -0.164708485097E+04 -0.10583E+00 -0.33303E-01 2933 0.288E-01 0.147E+00
RMM: 3 -0.164708724303E+04 -0.23921E-02 -0.45138E-02 2601 0.120E-01 0.171E+00
RMM: 4 -0.164734123281E+04 -0.25399E+00 -0.41275E-02 2508 0.106E-01 0.284E+00
RMM: 5 -0.164710700087E+04 0.23423E+00 -0.23514E-02 2512 0.826E-02 0.111E+00
RMM: 6 -0.164701780911E+04 0.89192E-01 -0.93015E-03 2481 0.570E-02 0.392E-01
RMM: 7 -0.164701583650E+04 0.19726E-02 -0.42062E-03 2506 0.374E-02 0.299E-01
RMM: 8 -0.164702309223E+04 -0.72557E-02 -0.34198E-03 2551 0.302E-02 0.504E-01
RMM: 9 -0.164701441741E+04 0.86748E-02 -0.18108E-03 2523 0.233E-02 0.195E-01
RMM: 10 -0.164701385625E+04 0.56116E-03 -0.93755E-04 2475 0.189E-02 0.162E-01
RMM: 11 -0.164701368788E+04 0.16836E-03 -0.42955E-04 2416 0.137E-02 0.952E-02
RMM: 12 -0.164701354021E+04 0.14768E-03 -0.16368E-04 2305 0.837E-03 0.396E-02
RMM: 13 -0.164701351755E+04 0.22652E-04 -0.48406E-05 1828 0.442E-03 0.208E-02
RMM: 14 -0.164701350694E+04 0.10616E-04 -0.20665E-05 1525 0.238E-03 0.143E-02
RMM: 15 -0.164701349989E+04 0.70447E-05 -0.66636E-06 1358 0.158E-03
4370 T= 1356. E= -.14736385E+04 F= -.16470135E+04 E0= -.16469809E+04 EK= 0.50314E+02 SP= 0.12E+03 SK= 0.17E-02
Information: wavefunction orthogonal band 1206 0.8961
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164716320597E+04 -0.14970E+00 -0.11992E+00 2428 0.756E-01 0.522E-01
RMM: 2 -0.164720237889E+04 -0.39173E-01 -0.34609E-01 2951 0.293E-01 0.500E-01
RMM: 3 -0.164761186450E+04 -0.40949E+00 -0.58741E-02 2565 0.133E-01 0.338E+00
RMM: 4 -0.164746950600E+04 0.14236E+00 -0.34552E-02 2487 0.105E-01 0.299E+00
RMM: 5 -0.164723079481E+04 0.23871E+00 -0.15963E-02 2471 0.768E-02 0.725E-01
RMM: 6 -0.164720644037E+04 0.24354E-01 -0.80211E-03 2538 0.505E-02 0.384E-01
RMM: 7 -0.164720248496E+04 0.39554E-02 -0.36173E-03 2488 0.344E-02 0.327E-01
RMM: 8 -0.164720068250E+04 0.18025E-02 -0.14766E-03 2436 0.244E-02 0.213E-01
RMM: 9 -0.164720413309E+04 -0.34506E-02 -0.15587E-03 2581 0.202E-02 0.323E-01
RMM: 10 -0.164720068632E+04 0.34468E-02 -0.15132E-03 2628 0.192E-02 0.198E-01
RMM: 11 -0.164719943144E+04 0.12549E-02 -0.58723E-04 2485 0.150E-02 0.810E-02
RMM: 12 -0.164719933454E+04 0.96897E-04 -0.16728E-04 2296 0.866E-03 0.460E-02
RMM: 13 -0.164719929500E+04 0.39541E-04 -0.43525E-05 1763 0.439E-03 0.174E-02
RMM: 14 -0.164719929475E+04 0.24674E-06 -0.13766E-05 1419 0.225E-03
4371 T= 1361. E= -.14736457E+04 F= -.16471993E+04 E0= -.16471696E+04 EK= 0.50490E+02 SP= 0.12E+03 SK= 0.13E-02
Information: wavefunction orthogonal band 1203 0.8823
Information: wavefunction orthogonal band 1209 0.8768
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164734134901E+04 -0.14205E+00 -0.12165E+00 2423 0.760E-01 0.536E-01
RMM: 2 -0.164741118851E+04 -0.69840E-01 -0.35957E-01 2944 0.297E-01 0.112E+00
RMM: 3 -0.164750007033E+04 -0.88882E-01 -0.47595E-02 2613 0.123E-01 0.208E+00
RMM: 4 -0.164762291411E+04 -0.12284E+00 -0.29974E-02 2492 0.950E-02 0.237E+00
RMM: 5 -0.164740949040E+04 0.21342E+00 -0.15085E-02 2486 0.707E-02 0.728E-01
RMM: 6 -0.164738308874E+04 0.26402E-01 -0.63330E-03 2525 0.462E-02 0.388E-01
RMM: 7 -0.164738153626E+04 0.15525E-02 -0.30252E-03 2479 0.323E-02 0.340E-01
RMM: 8 -0.164738210509E+04 -0.56883E-03 -0.19220E-03 2514 0.246E-02 0.283E-01
RMM: 9 -0.164738080590E+04 0.12992E-02 -0.15007E-03 2553 0.198E-02 0.254E-01
RMM: 10 -0.164737855394E+04 0.22520E-02 -0.91168E-04 2513 0.182E-02 0.125E-01
RMM: 11 -0.164737850508E+04 0.48851E-04 -0.40266E-04 2439 0.132E-02 0.758E-02
RMM: 12 -0.164737842119E+04 0.83892E-04 -0.13687E-04 2295 0.782E-03 0.423E-02
RMM: 13 -0.164737835521E+04 0.65979E-04 -0.44003E-05 1787 0.392E-03 0.225E-02
RMM: 14 -0.164737834225E+04 0.12961E-04 -0.12356E-05 1390 0.220E-03 0.112E-02
RMM: 15 -0.164737834175E+04 0.50358E-06 -0.57664E-06 1324 0.141E-03
4372 T= 1369. E= -.14736598E+04 F= -.16473783E+04 E0= -.16473547E+04 EK= 0.50769E+02 SP= 0.12E+03 SK= 0.12E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164741209019E+04 -0.33748E-01 -0.12212E+00 2425 0.764E-01 0.551E-01
RMM: 2 -0.164784675569E+04 -0.43467E+00 -0.37613E-01 2896 0.306E-01 0.373E+00
RMM: 3 -0.164746177748E+04 0.38498E+00 -0.60817E-02 2540 0.142E-01 0.905E-01
RMM: 4 -0.164783531526E+04 -0.37354E+00 -0.48320E-02 2539 0.114E-01 0.277E+00
RMM: 5 -0.164752619245E+04 0.30912E+00 -0.26730E-02 2517 0.862E-02 0.110E+00
RMM: 6 -0.164745069515E+04 0.75497E-01 -0.91059E-03 2475 0.578E-02 0.332E-01
RMM: 7 -0.164745358562E+04 -0.28905E-02 -0.41458E-03 2517 0.369E-02 0.437E-01
RMM: 8 -0.164745473191E+04 -0.11463E-02 -0.32047E-03 2542 0.295E-02 0.355E-01
RMM: 9 -0.164744981245E+04 0.49195E-02 -0.18671E-03 2534 0.237E-02 0.174E-01
RMM: 10 -0.164744928549E+04 0.52697E-03 -0.87043E-04 2471 0.177E-02 0.118E-01
RMM: 11 -0.164744895977E+04 0.32571E-03 -0.36210E-04 2438 0.118E-02 0.811E-02
RMM: 12 -0.164744878651E+04 0.17327E-03 -0.10982E-04 2277 0.689E-03 0.379E-02
RMM: 13 -0.164744875344E+04 0.33063E-04 -0.43159E-05 1746 0.371E-03 0.173E-02
RMM: 14 -0.164744874822E+04 0.52238E-05 -0.13033E-05 1386 0.222E-03
4373 T= 1376. E= -.14736582E+04 F= -.16474487E+04 E0= -.16474315E+04 EK= 0.51065E+02 SP= 0.12E+03 SK= 0.33E-01
Information: wavefunction orthogonal band 1202 0.8698
Information: wavefunction orthogonal band 1210 0.8762
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164745006107E+04 -0.13076E-02 -0.12237E+00 2422 0.776E-01 0.544E-01
RMM: 2 -0.164776970382E+04 -0.31964E+00 -0.35307E-01 2905 0.304E-01 0.308E+00
RMM: 3 -0.164750132418E+04 0.26838E+00 -0.54687E-02 2567 0.134E-01 0.944E-01
RMM: 4 -0.164758271604E+04 -0.81392E-01 -0.36685E-02 2583 0.988E-02 0.117E+00
RMM: 5 -0.164751685415E+04 0.65862E-01 -0.13997E-02 2459 0.679E-02 0.788E-01
RMM: 6 -0.164748983593E+04 0.27018E-01 -0.50947E-03 2596 0.365E-02 0.386E-01
RMM: 7 -0.164749116751E+04 -0.13316E-02 -0.44003E-03 2553 0.347E-02 0.419E-01
RMM: 8 -0.164749266618E+04 -0.14987E-02 -0.36252E-03 2608 0.302E-02 0.437E-01
RMM: 9 -0.164748621302E+04 0.64532E-02 -0.20690E-03 2549 0.252E-02 0.218E-01
RMM: 10 -0.164748516183E+04 0.10512E-02 -0.86659E-04 2479 0.186E-02 0.892E-02
RMM: 11 -0.164748511866E+04 0.43168E-04 -0.27614E-04 2386 0.109E-02 0.697E-02
RMM: 12 -0.164748502361E+04 0.95048E-04 -0.10342E-04 2304 0.621E-03 0.339E-02
RMM: 13 -0.164748498660E+04 0.37018E-04 -0.33524E-05 1679 0.338E-03 0.188E-02
RMM: 14 -0.164748497737E+04 0.92287E-05 -0.10837E-05 1380 0.200E-03
4374 T= 1387. E= -.14736433E+04 F= -.16474850E+04 E0= -.16474723E+04 EK= 0.51446E+02 SP= 0.12E+03 SK= 0.61E-01
Information: wavefunction orthogonal band 1198 0.8996
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164764514564E+04 -0.16016E+00 -0.12810E+00 2424 0.792E-01 0.564E-01
RMM: 2 -0.164774377527E+04 -0.98630E-01 -0.35504E-01 2920 0.304E-01 0.147E+00
RMM: 3 -0.164776874502E+04 -0.24970E-01 -0.52240E-02 2594 0.129E-01 0.168E+00
RMM: 4 -0.164815731854E+04 -0.38857E+00 -0.49355E-02 2512 0.113E-01 0.332E+00
RMM: 5 -0.164773402032E+04 0.42330E+00 -0.26834E-02 2507 0.908E-02 0.962E-01
RMM: 6 -0.164769005792E+04 0.43962E-01 -0.99216E-03 2497 0.583E-02 0.481E-01
RMM: 7 -0.164768332876E+04 0.67292E-02 -0.50248E-03 2496 0.409E-02 0.264E-01
RMM: 8 -0.164768698659E+04 -0.36578E-02 -0.24330E-03 2515 0.278E-02 0.304E-01
RMM: 9 -0.164768426798E+04 0.27186E-02 -0.17612E-03 2540 0.217E-02 0.226E-01
RMM: 10 -0.164768215662E+04 0.21114E-02 -0.11642E-03 2525 0.200E-02 0.151E-01
RMM: 11 -0.164768181221E+04 0.34441E-03 -0.48006E-04 2456 0.141E-02 0.772E-02
RMM: 12 -0.164768168641E+04 0.12580E-03 -0.15047E-04 2303 0.808E-03 0.410E-02
RMM: 13 -0.164768163921E+04 0.47196E-04 -0.50824E-05 1856 0.418E-03 0.269E-02
RMM: 14 -0.164768162185E+04 0.17367E-04 -0.16581E-05 1443 0.256E-03 0.129E-02
RMM: 15 -0.164768162038E+04 0.14672E-05 -0.65076E-06 1364 0.156E-03
4375 T= 1404. E= -.14736435E+04 F= -.16476816E+04 E0= -.16476710E+04 EK= 0.52072E+02 SP= 0.12E+03 SK= 0.93E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164806620616E+04 -0.38458E+00 -0.13057E+00 2422 0.788E-01 0.538E-01
RMM: 2 -0.164822930792E+04 -0.16310E+00 -0.38140E-01 2926 0.307E-01 0.200E+00
RMM: 3 -0.164814618216E+04 0.83126E-01 -0.53291E-02 2609 0.131E-01 0.126E+00
RMM: 4 -0.164834243357E+04 -0.19625E+00 -0.28525E-02 2551 0.915E-02 0.207E+00
RMM: 5 -0.164811531077E+04 0.22712E+00 -0.13001E-02 2477 0.649E-02 0.523E-01
RMM: 6 -0.164811321688E+04 0.20939E-02 -0.62893E-03 2540 0.443E-02 0.367E-01
RMM: 7 -0.164810822652E+04 0.49904E-02 -0.28917E-03 2482 0.305E-02 0.308E-01
RMM: 8 -0.164810967024E+04 -0.14437E-02 -0.19336E-03 2507 0.255E-02 0.316E-01
RMM: 9 -0.164810880085E+04 0.86940E-03 -0.16239E-03 2577 0.207E-02 0.246E-01
RMM: 10 -0.164810655114E+04 0.22497E-02 -0.73656E-04 2482 0.170E-02 0.110E-01
RMM: 11 -0.164810636346E+04 0.18768E-03 -0.27209E-04 2375 0.107E-02 0.587E-02
RMM: 12 -0.164810627418E+04 0.89273E-04 -0.82250E-05 2235 0.574E-03 0.315E-02
RMM: 13 -0.164810625022E+04 0.23966E-04 -0.27261E-05 1619 0.303E-03 0.147E-02
RMM: 14 -0.164810624614E+04 0.40782E-05 -0.96411E-06 1379 0.187E-03
4376 T= 1429. E= -.14736608E+04 F= -.16481062E+04 E0= -.16480957E+04 EK= 0.52999E+02 SP= 0.12E+03 SK= 0.12E+00
Information: wavefunction orthogonal band 1204 0.8989
Information: wavefunction orthogonal band 1207 0.8826
Information: wavefunction orthogonal band 1209 0.8682
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164850328362E+04 -0.39703E+00 -0.12723E+00 2424 0.779E-01 0.569E-01
RMM: 2 -0.164890471961E+04 -0.40144E+00 -0.38967E-01 2909 0.310E-01 0.319E+00
RMM: 3 -0.164856135837E+04 0.34336E+00 -0.63088E-02 2540 0.143E-01 0.967E-01
RMM: 4 -0.164878489121E+04 -0.22353E+00 -0.48721E-02 2601 0.110E-01 0.193E+00
RMM: 5 -0.164864324869E+04 0.14164E+00 -0.23244E-02 2493 0.794E-02 0.149E+00
RMM: 6 -0.164854469181E+04 0.98557E-01 -0.10710E-02 2500 0.590E-02 0.317E-01
RMM: 7 -0.164854636464E+04 -0.16728E-02 -0.47667E-03 2568 0.378E-02 0.319E-01
RMM: 8 -0.164855161820E+04 -0.52536E-02 -0.37798E-03 2570 0.304E-02 0.414E-01
RMM: 9 -0.164854388005E+04 0.77382E-02 -0.21991E-03 2531 0.260E-02 0.165E-01
RMM: 10 -0.164854355236E+04 0.32769E-03 -0.72486E-04 2436 0.176E-02 0.105E-01
RMM: 11 -0.164854338575E+04 0.16661E-03 -0.25866E-04 2364 0.107E-02 0.585E-02
RMM: 12 -0.164854329789E+04 0.87854E-04 -0.93952E-05 2269 0.592E-03 0.359E-02
RMM: 13 -0.164854326874E+04 0.29149E-04 -0.31135E-05 1649 0.336E-03 0.149E-02
RMM: 14 -0.164854326803E+04 0.71047E-06 -0.12417E-05 1388 0.209E-03
4377 T= 1456. E= -.14736919E+04 F= -.16485433E+04 E0= -.16485318E+04 EK= 0.53996E+02 SP= 0.12E+03 SK= 0.15E+00
Information: wavefunction orthogonal band 1204 0.8965
Information: wavefunction orthogonal band 1208 0.8963
Information: wavefunction orthogonal band 1210 0.8902
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164856605992E+04 -0.22791E-01 -0.12531E+00 2421 0.790E-01 0.599E-01
RMM: 2 -0.164897601708E+04 -0.40996E+00 -0.35275E-01 2876 0.309E-01 0.326E+00
RMM: 3 -0.164862800126E+04 0.34802E+00 -0.65478E-02 2545 0.145E-01 0.107E+00
RMM: 4 -0.164924094704E+04 -0.61295E+00 -0.69339E-02 2540 0.129E-01 0.343E+00
RMM: 5 -0.164862768318E+04 0.61326E+00 -0.32755E-02 2512 0.991E-02 0.707E-01
RMM: 6 -0.164860919939E+04 0.18484E-01 -0.10656E-02 2524 0.597E-02 0.378E-01
RMM: 7 -0.164860557997E+04 0.36194E-02 -0.52179E-03 2544 0.380E-02 0.312E-01
RMM: 8 -0.164861061503E+04 -0.50351E-02 -0.36318E-03 2545 0.307E-02 0.456E-01
RMM: 9 -0.164860272212E+04 0.78929E-02 -0.18567E-03 2508 0.238E-02 0.191E-01
RMM: 10 -0.164860208248E+04 0.63964E-03 -0.85711E-04 2471 0.184E-02 0.114E-01
RMM: 11 -0.164860201003E+04 0.72448E-04 -0.38583E-04 2443 0.127E-02 0.801E-02
RMM: 12 -0.164860189143E+04 0.11860E-03 -0.14581E-04 2298 0.770E-03 0.502E-02
RMM: 13 -0.164860181763E+04 0.73794E-04 -0.46971E-05 1836 0.438E-03 0.169E-02
RMM: 14 -0.164860181407E+04 0.35610E-05 -0.17904E-05 1454 0.245E-03
4378 T= 1474. E= -.14737160E+04 F= -.16486018E+04 E0= -.16485895E+04 EK= 0.54671E+02 SP= 0.12E+03 SK= 0.16E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164801907321E+04 0.58274E+00 -0.13083E+00 2422 0.814E-01 0.588E-01
RMM: 2 -0.164810838310E+04 -0.89310E-01 -0.35073E-01 2912 0.310E-01 0.136E+00
RMM: 3 -0.164817795872E+04 -0.69576E-01 -0.54375E-02 2593 0.132E-01 0.201E+00
RMM: 4 -0.164867830591E+04 -0.50035E+00 -0.52624E-02 2509 0.116E-01 0.346E+00
RMM: 5 -0.164808148298E+04 0.59682E+00 -0.28375E-02 2508 0.950E-02 0.664E-01
RMM: 6 -0.164805947130E+04 0.22012E-01 -0.84929E-03 2505 0.554E-02 0.367E-01
RMM: 7 -0.164805937658E+04 0.94725E-04 -0.43169E-03 2527 0.365E-02 0.317E-01
RMM: 8 -0.164805699636E+04 0.23802E-02 -0.19928E-03 2464 0.266E-02 0.209E-01
RMM: 9 -0.164806088342E+04 -0.38871E-02 -0.20822E-03 2595 0.229E-02 0.322E-01
RMM: 10 -0.164805621111E+04 0.46723E-02 -0.13930E-03 2579 0.195E-02 0.126E-01
RMM: 11 -0.164805575646E+04 0.45465E-03 -0.40553E-04 2431 0.132E-02 0.814E-02
RMM: 12 -0.164805566326E+04 0.93204E-04 -0.12924E-04 2277 0.754E-03 0.385E-02
RMM: 13 -0.164805563728E+04 0.25978E-04 -0.40532E-05 1709 0.383E-03 0.161E-02
RMM: 14 -0.164805563469E+04 0.25923E-05 -0.13085E-05 1407 0.219E-03
4379 T= 1477. E= -.14737008E+04 F= -.16480556E+04 E0= -.16480424E+04 EK= 0.54809E+02 SP= 0.12E+03 SK= 0.17E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164706614841E+04 0.98949E+00 -0.14091E+00 2422 0.834E-01 0.590E-01
RMM: 2 -0.164718423987E+04 -0.11809E+00 -0.40544E-01 2943 0.322E-01 0.155E+00
RMM: 3 -0.164719681232E+04 -0.12572E-01 -0.53298E-02 2608 0.132E-01 0.179E+00
RMM: 4 -0.164720812153E+04 -0.11309E-01 -0.33485E-02 2564 0.961E-02 0.124E+00
RMM: 5 -0.164718463232E+04 0.23489E-01 -0.14064E-02 2472 0.657E-02 0.120E+00
RMM: 6 -0.164711106314E+04 0.73569E-01 -0.65902E-03 2485 0.449E-02 0.407E-01
RMM: 7 -0.164711133514E+04 -0.27201E-03 -0.49010E-03 2571 0.367E-02 0.309E-01
RMM: 8 -0.164711134785E+04 -0.12701E-04 -0.23635E-03 2501 0.276E-02 0.275E-01
RMM: 9 -0.164711235892E+04 -0.10111E-02 -0.21754E-03 2596 0.233E-02 0.298E-01
RMM: 10 -0.164710825513E+04 0.41038E-02 -0.13615E-03 2552 0.207E-02 0.122E-01
RMM: 11 -0.164710789238E+04 0.36275E-03 -0.41399E-04 2425 0.135E-02 0.572E-02
RMM: 12 -0.164710787098E+04 0.21406E-04 -0.11331E-04 2282 0.701E-03 0.441E-02
RMM: 13 -0.164710781690E+04 0.54073E-04 -0.42197E-05 1750 0.377E-03 0.190E-02
RMM: 14 -0.164710781002E+04 0.68844E-05 -0.11803E-05 1389 0.215E-03
4380 T= 1471. E= -.14736759E+04 F= -.16471078E+04 E0= -.16470925E+04 EK= 0.54575E+02 SP= 0.12E+03 SK= 0.19E+00
Information: wavefunction orthogonal band 1204 0.8968
Information: wavefunction orthogonal band 1208 0.8831
Information: wavefunction orthogonal band 1209 0.8616
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164613561408E+04 0.97220E+00 -0.13502E+00 2421 0.820E-01 0.567E-01
RMM: 2 -0.164643654934E+04 -0.30094E+00 -0.40126E-01 2917 0.318E-01 0.282E+00
RMM: 3 -0.164620467657E+04 0.23187E+00 -0.58215E-02 2565 0.139E-01 0.115E+00
RMM: 4 -0.164656803226E+04 -0.36336E+00 -0.53426E-02 2577 0.112E-01 0.260E+00
RMM: 5 -0.164624787916E+04 0.32015E+00 -0.28190E-02 2514 0.884E-02 0.121E+00
RMM: 6 -0.164617827673E+04 0.69602E-01 -0.11448E-02 2482 0.626E-02 0.377E-01
RMM: 7 -0.164617878327E+04 -0.50654E-03 -0.51767E-03 2560 0.388E-02 0.339E-01
RMM: 8 -0.164617744542E+04 0.13378E-02 -0.21260E-03 2441 0.283E-02 0.222E-01
RMM: 9 -0.164618123158E+04 -0.37862E-02 -0.21659E-03 2592 0.232E-02 0.327E-01
RMM: 10 -0.164617668403E+04 0.45476E-02 -0.14763E-03 2574 0.200E-02 0.143E-01
RMM: 11 -0.164617598430E+04 0.69973E-03 -0.48516E-04 2445 0.136E-02 0.795E-02
RMM: 12 -0.164617578262E+04 0.20168E-03 -0.13374E-04 2303 0.749E-03 0.329E-02
RMM: 13 -0.164617575551E+04 0.27111E-04 -0.46026E-05 1748 0.382E-03 0.187E-02
RMM: 14 -0.164617575268E+04 0.28344E-05 -0.14412E-05 1417 0.236E-03
4381 T= 1466. E= -.14736489E+04 F= -.16461758E+04 E0= -.16461573E+04 EK= 0.54382E+02 SP= 0.12E+03 SK= 0.20E+00
Information: wavefunction orthogonal band 1210 0.8802
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164561528291E+04 0.56047E+00 -0.12667E+00 2421 0.791E-01 0.559E-01
RMM: 2 -0.164602466041E+04 -0.40938E+00 -0.39393E-01 2916 0.310E-01 0.344E+00
RMM: 3 -0.164567057878E+04 0.35408E+00 -0.60302E-02 2541 0.142E-01 0.912E-01
RMM: 4 -0.164617560534E+04 -0.50503E+00 -0.57264E-02 2563 0.116E-01 0.307E+00
RMM: 5 -0.164568688688E+04 0.48872E+00 -0.30116E-02 2504 0.942E-02 0.894E-01
RMM: 6 -0.164565745563E+04 0.29431E-01 -0.93991E-03 2476 0.590E-02 0.371E-01
RMM: 7 -0.164565891326E+04 -0.14576E-02 -0.54067E-03 2560 0.377E-02 0.334E-01
RMM: 8 -0.164565748200E+04 0.14313E-02 -0.26621E-03 2505 0.283E-02 0.246E-01
RMM: 9 -0.164565746183E+04 0.20173E-04 -0.20927E-03 2568 0.222E-02 0.270E-01
RMM: 10 -0.164565447820E+04 0.29836E-02 -0.11576E-03 2522 0.195E-02 0.163E-01
RMM: 11 -0.164565396401E+04 0.51419E-03 -0.39461E-04 2397 0.130E-02 0.800E-02
RMM: 12 -0.164565389343E+04 0.70579E-04 -0.12412E-04 2267 0.732E-03 0.366E-02
RMM: 13 -0.164565387503E+04 0.18394E-04 -0.38817E-05 1695 0.372E-03 0.180E-02
RMM: 14 -0.164565387218E+04 0.28555E-05 -0.14992E-05 1432 0.229E-03
4382 T= 1472. E= -.14736477E+04 F= -.16456539E+04 E0= -.16456326E+04 EK= 0.54603E+02 SP= 0.12E+03 SK= 0.22E+00
Information: wavefunction orthogonal band 1204 0.8620
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164558959738E+04 0.64278E-01 -0.12302E+00 2420 0.780E-01 0.542E-01
RMM: 2 -0.164571738813E+04 -0.12779E+00 -0.36770E-01 2935 0.300E-01 0.170E+00
RMM: 3 -0.164569264829E+04 0.24740E-01 -0.49349E-02 2585 0.127E-01 0.153E+00
RMM: 4 -0.164620690065E+04 -0.51425E+00 -0.49809E-02 2558 0.106E-01 0.327E+00
RMM: 5 -0.164564997151E+04 0.55693E+00 -0.29066E-02 2518 0.934E-02 0.771E-01
RMM: 6 -0.164562901291E+04 0.20959E-01 -0.79571E-03 2484 0.539E-02 0.315E-01
RMM: 7 -0.164562916672E+04 -0.15381E-03 -0.36116E-03 2576 0.322E-02 0.268E-01
RMM: 8 -0.164562761395E+04 0.15528E-02 -0.17084E-03 2458 0.247E-02 0.161E-01
RMM: 9 -0.164562790675E+04 -0.29281E-03 -0.98860E-04 2487 0.190E-02 0.155E-01
RMM: 10 -0.164562989386E+04 -0.19871E-02 -0.97922E-04 2595 0.155E-02 0.211E-01
RMM: 11 -0.164562716417E+04 0.27297E-02 -0.45395E-04 2475 0.119E-02 0.655E-02
RMM: 12 -0.164562708576E+04 0.78411E-04 -0.10928E-04 2238 0.674E-03 0.319E-02
RMM: 13 -0.164562706815E+04 0.17609E-04 -0.38711E-05 1695 0.361E-03 0.126E-02
RMM: 14 -0.164562706855E+04 -0.40578E-06 -0.11392E-05 1390 0.206E-03
4383 T= 1492. E= -.14736665E+04 F= -.16456271E+04 E0= -.16456049E+04 EK= 0.55332E+02 SP= 0.12E+03 SK= 0.23E+00
Information: wavefunction orthogonal band 1209 0.8954
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164587077320E+04 -0.24371E+00 -0.13014E+00 2421 0.804E-01 0.588E-01
RMM: 2 -0.164592489604E+04 -0.54123E-01 -0.37912E-01 2935 0.307E-01 0.716E-01
RMM: 3 -0.164621195505E+04 -0.28706E+00 -0.64473E-02 2544 0.141E-01 0.262E+00
RMM: 4 -0.164627837606E+04 -0.66421E-01 -0.42850E-02 2572 0.104E-01 0.281E+00
RMM: 5 -0.164597096743E+04 0.30741E+00 -0.19009E-02 2478 0.791E-02 0.132E+00
RMM: 6 -0.164591785858E+04 0.53109E-01 -0.12531E-02 2521 0.625E-02 0.442E-01
RMM: 7 -0.164591139249E+04 0.64661E-02 -0.50851E-03 2511 0.399E-02 0.284E-01
RMM: 8 -0.164591156466E+04 -0.17218E-03 -0.18884E-03 2449 0.267E-02 0.248E-01
RMM: 9 -0.164591488875E+04 -0.33241E-02 -0.22256E-03 2607 0.238E-02 0.343E-01
RMM: 10 -0.164591008404E+04 0.48047E-02 -0.14953E-03 2578 0.203E-02 0.156E-01
RMM: 11 -0.164590971227E+04 0.37177E-03 -0.54458E-04 2460 0.151E-02 0.989E-02
RMM: 12 -0.164590956511E+04 0.14716E-03 -0.18983E-04 2309 0.933E-03 0.484E-02
RMM: 13 -0.164590952570E+04 0.39414E-04 -0.54309E-05 1938 0.480E-03 0.232E-02
RMM: 14 -0.164590952232E+04 0.33785E-05 -0.17664E-05 1484 0.259E-03
4384 T= 1520. E= -.14736968E+04 F= -.16459095E+04 E0= -.16458881E+04 EK= 0.56379E+02 SP= 0.12E+03 SK= 0.22E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164618730953E+04 -0.27778E+00 -0.14031E+00 2421 0.828E-01 0.628E-01
RMM: 2 -0.164624923370E+04 -0.61924E-01 -0.40334E-01 2941 0.319E-01 0.815E-01
RMM: 3 -0.164663550420E+04 -0.38627E+00 -0.66026E-02 2587 0.141E-01 0.373E+00
RMM: 4 -0.164650089809E+04 0.13461E+00 -0.48030E-02 2486 0.121E-01 0.237E+00
RMM: 5 -0.164631298598E+04 0.18791E+00 -0.23121E-02 2496 0.874E-02 0.118E+00
RMM: 6 -0.164623776616E+04 0.75220E-01 -0.10889E-02 2494 0.584E-02 0.436E-01
RMM: 7 -0.164623171464E+04 0.60515E-02 -0.56161E-03 2523 0.411E-02 0.305E-01
RMM: 8 -0.164623473815E+04 -0.30235E-02 -0.28655E-03 2512 0.292E-02 0.392E-01
RMM: 9 -0.164623099064E+04 0.37475E-02 -0.20488E-03 2528 0.240E-02 0.257E-01
RMM: 10 -0.164622933751E+04 0.16531E-02 -0.11052E-03 2500 0.202E-02 0.166E-01
RMM: 11 -0.164622911338E+04 0.22413E-03 -0.57455E-04 2472 0.154E-02 0.124E-01
RMM: 12 -0.164622885880E+04 0.25458E-03 -0.21387E-04 2333 0.995E-03 0.393E-02
RMM: 13 -0.164622883435E+04 0.24451E-04 -0.60767E-05 2010 0.482E-03 0.210E-02
RMM: 14 -0.164622883025E+04 0.41007E-05 -0.21265E-05 1526 0.268E-03
4385 T= 1549. E= -.14737082E+04 F= -.16462288E+04 E0= -.16462084E+04 EK= 0.57479E+02 SP= 0.11E+03 SK= 0.21E+00
Information: wavefunction orthogonal band 1207 0.8857
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164638980095E+04 -0.16097E+00 -0.15048E+00 2424 0.846E-01 0.619E-01
RMM: 2 -0.164644874044E+04 -0.58939E-01 -0.44466E-01 2940 0.333E-01 0.638E-01
RMM: 3 -0.164692989204E+04 -0.48115E+00 -0.77557E-02 2574 0.151E-01 0.374E+00
RMM: 4 -0.164689494897E+04 0.34943E-01 -0.45820E-02 2490 0.118E-01 0.328E+00
RMM: 5 -0.164647029179E+04 0.42466E+00 -0.22798E-02 2482 0.897E-02 0.106E+00
RMM: 6 -0.164644257870E+04 0.27713E-01 -0.11578E-02 2503 0.633E-02 0.476E-01
RMM: 7 -0.164643954607E+04 0.30326E-02 -0.51353E-03 2487 0.407E-02 0.349E-01
RMM: 8 -0.164643749239E+04 0.20537E-02 -0.18399E-03 2431 0.271E-02 0.241E-01
RMM: 9 -0.164643843604E+04 -0.94365E-03 -0.14603E-03 2539 0.214E-02 0.254E-01
RMM: 10 -0.164644005148E+04 -0.16154E-02 -0.18662E-03 2676 0.203E-02 0.267E-01
RMM: 11 -0.164643613443E+04 0.39171E-02 -0.97761E-04 2550 0.174E-02 0.103E-01
RMM: 12 -0.164643595368E+04 0.18075E-03 -0.25243E-04 2346 0.105E-02 0.503E-02
RMM: 13 -0.164643591055E+04 0.43130E-04 -0.71301E-05 2123 0.520E-03 0.285E-02
RMM: 14 -0.164643589949E+04 0.11061E-04 -0.25984E-05 1599 0.294E-03 0.169E-02
RMM: 15 -0.164643589720E+04 0.22890E-05 -0.96732E-06 1383 0.189E-03
4386 T= 1575. E= -.14737108E+04 F= -.16464359E+04 E0= -.16464157E+04 EK= 0.58442E+02 SP= 0.11E+03 SK= 0.18E+00
Information: wavefunction orthogonal band 1200 0.8942
Information: wavefunction orthogonal band 1202 0.8977
Information: wavefunction orthogonal band 1208 0.8906
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164644004329E+04 -0.41438E-02 -0.15571E+00 2430 0.858E-01 0.591E-01
RMM: 2 -0.164652325881E+04 -0.83216E-01 -0.46332E-01 2949 0.338E-01 0.931E-01
RMM: 3 -0.164668016032E+04 -0.15690E+00 -0.63358E-02 2604 0.141E-01 0.226E+00
RMM: 4 -0.164715074361E+04 -0.47058E+00 -0.51758E-02 2552 0.115E-01 0.431E+00
RMM: 5 -0.164651833521E+04 0.63241E+00 -0.27347E-02 2492 0.961E-02 0.105E+00
RMM: 6 -0.164649256840E+04 0.25767E-01 -0.11587E-02 2491 0.648E-02 0.423E-01
RMM: 7 -0.164649096655E+04 0.16018E-02 -0.38004E-03 2478 0.373E-02 0.344E-01
RMM: 8 -0.164649648648E+04 -0.55199E-02 -0.32464E-03 2557 0.292E-02 0.375E-01
RMM: 9 -0.164648871009E+04 0.77764E-02 -0.18297E-03 2520 0.230E-02 0.192E-01
RMM: 10 -0.164648825990E+04 0.45019E-03 -0.93165E-04 2474 0.194E-02 0.132E-01
RMM: 11 -0.164648806370E+04 0.19620E-03 -0.45456E-04 2447 0.141E-02 0.982E-02
RMM: 12 -0.164648786837E+04 0.19533E-03 -0.13912E-04 2306 0.780E-03 0.433E-02
RMM: 13 -0.164648782296E+04 0.45405E-04 -0.49383E-05 1785 0.407E-03 0.188E-02
RMM: 14 -0.164648781858E+04 0.43841E-05 -0.17741E-05 1438 0.249E-03
4387 T= 1596. E= -.14736993E+04 F= -.16464878E+04 E0= -.16464687E+04 EK= 0.59202E+02 SP= 0.11E+03 SK= 0.14E+00
Information: wavefunction orthogonal band 1210 0.8826
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164639787887E+04 0.89944E-01 -0.15529E+00 2424 0.878E-01 0.637E-01
RMM: 2 -0.164645216561E+04 -0.54287E-01 -0.44946E-01 2940 0.335E-01 0.621E-01
RMM: 3 -0.164703143251E+04 -0.57927E+00 -0.81772E-02 2549 0.157E-01 0.384E+00
RMM: 4 -0.164684625220E+04 0.18518E+00 -0.44608E-02 2485 0.121E-01 0.350E+00
RMM: 5 -0.164645569239E+04 0.39056E+00 -0.17919E-02 2484 0.842E-02 0.603E-01
RMM: 6 -0.164645658765E+04 -0.89526E-03 -0.10573E-02 2513 0.583E-02 0.532E-01
RMM: 7 -0.164644611807E+04 0.10470E-01 -0.40264E-03 2468 0.373E-02 0.312E-01
RMM: 8 -0.164644645993E+04 -0.34185E-03 -0.18388E-03 2479 0.257E-02 0.227E-01
RMM: 9 -0.164644947347E+04 -0.30135E-02 -0.16724E-03 2567 0.198E-02 0.303E-01
RMM: 10 -0.164644515527E+04 0.43182E-02 -0.12716E-03 2560 0.204E-02 0.147E-01
RMM: 11 -0.164644501565E+04 0.13963E-03 -0.72295E-04 2525 0.156E-02 0.113E-01
RMM: 12 -0.164644457980E+04 0.43584E-03 -0.20233E-04 2353 0.924E-03 0.546E-02
RMM: 13 -0.164644453970E+04 0.40099E-04 -0.58639E-05 1981 0.486E-03 0.298E-02
RMM: 14 -0.164644452143E+04 0.18268E-04 -0.24907E-05 1593 0.295E-03 0.170E-02
RMM: 15 -0.164644451691E+04 0.45241E-05 -0.93655E-06 1377 0.184E-03
4388 T= 1611. E= -.14737044E+04 F= -.16464445E+04 E0= -.16464301E+04 EK= 0.59765E+02 SP= 0.11E+03 SK= 0.99E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164623920467E+04 0.20532E+00 -0.16509E+00 2423 0.906E-01 0.705E-01
RMM: 2 -0.164629323722E+04 -0.54033E-01 -0.47917E-01 2940 0.344E-01 0.712E-01
RMM: 3 -0.164719574963E+04 -0.90251E+00 -0.98051E-02 2551 0.172E-01 0.561E+00
RMM: 4 -0.164640513775E+04 0.79061E+00 -0.49091E-02 2479 0.129E-01 0.139E+00
RMM: 5 -0.164640764332E+04 -0.25056E-02 -0.21716E-02 2514 0.866E-02 0.162E+00
RMM: 6 -0.164630281180E+04 0.10483E+00 -0.11025E-02 2487 0.588E-02 0.569E-01
RMM: 7 -0.164629024257E+04 0.12569E-01 -0.49701E-03 2465 0.442E-02 0.340E-01
RMM: 8 -0.164629299472E+04 -0.27521E-02 -0.28920E-03 2508 0.305E-02 0.396E-01
RMM: 9 -0.164629104772E+04 0.19470E-02 -0.20613E-03 2548 0.238E-02 0.258E-01
RMM: 10 -0.164629008486E+04 0.96286E-03 -0.16341E-03 2583 0.217E-02 0.209E-01
RMM: 11 -0.164628915759E+04 0.92727E-03 -0.97786E-04 2538 0.181E-02 0.127E-01
RMM: 12 -0.164628867168E+04 0.48591E-03 -0.29673E-04 2405 0.116E-02 0.648E-02
RMM: 13 -0.164628861193E+04 0.59743E-04 -0.87966E-05 2237 0.615E-03 0.386E-02
RMM: 14 -0.164628858543E+04 0.26507E-04 -0.31127E-05 1631 0.339E-03 0.173E-02
RMM: 15 -0.164628858475E+04 0.68020E-06 -0.11094E-05 1383 0.201E-03
4389 T= 1620. E= -.14737092E+04 F= -.16462886E+04 E0= -.16462815E+04 EK= 0.60111E+02 SP= 0.11E+03 SK= 0.63E-01
Information: wavefunction orthogonal band 1207 0.8831
Information: wavefunction orthogonal band 1209 0.8777
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164594436477E+04 0.34422E+00 -0.16766E+00 2421 0.924E-01 0.766E-01
RMM: 2 -0.164600397272E+04 -0.59608E-01 -0.47256E-01 2948 0.343E-01 0.716E-01
RMM: 3 -0.164702096353E+04 -0.10170E+01 -0.10475E-01 2552 0.176E-01 0.567E+00
RMM: 4 -0.164620133124E+04 0.81963E+00 -0.65125E-02 2483 0.146E-01 0.254E+00
RMM: 5 -0.164617163089E+04 0.29700E-01 -0.32222E-02 2505 0.105E-01 0.166E+00
RMM: 6 -0.164599745241E+04 0.17418E+00 -0.12995E-02 2520 0.636E-02 0.440E-01
RMM: 7 -0.164600170367E+04 -0.42513E-02 -0.78704E-03 2537 0.488E-02 0.460E-01
RMM: 8 -0.164600109649E+04 0.60718E-03 -0.40859E-03 2520 0.343E-02 0.410E-01
RMM: 9 -0.164599484014E+04 0.62563E-02 -0.21503E-03 2502 0.253E-02 0.244E-01
RMM: 10 -0.164599363925E+04 0.12009E-02 -0.14023E-03 2502 0.227E-02 0.190E-01
RMM: 11 -0.164599322759E+04 0.41166E-03 -0.77712E-04 2485 0.176E-02 0.133E-01
RMM: 12 -0.164599288087E+04 0.34671E-03 -0.32152E-04 2412 0.119E-02 0.578E-02
RMM: 13 -0.164599285547E+04 0.25403E-04 -0.95498E-05 2266 0.634E-03 0.492E-02
RMM: 14 -0.164599280424E+04 0.51228E-04 -0.43019E-05 1750 0.372E-03 0.226E-02
RMM: 15 -0.164599279355E+04 0.10692E-04 -0.13237E-05 1390 0.229E-03 0.122E-02
RMM: 16 -0.164599279275E+04 0.79801E-06 -0.54131E-06 1337 0.141E-03
4390 T= 1623. E= -.14737159E+04 F= -.16459928E+04 E0= -.16459909E+04 EK= 0.60197E+02 SP= 0.11E+03 SK= 0.34E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164546349729E+04 0.52930E+00 -0.16882E+00 2420 0.924E-01 0.741E-01
RMM: 2 -0.164568444903E+04 -0.22095E+00 -0.49733E-01 2930 0.348E-01 0.248E+00
RMM: 3 -0.164562134088E+04 0.63108E-01 -0.73362E-02 2561 0.155E-01 0.198E+00
RMM: 4 -0.164624547090E+04 -0.62413E+00 -0.61240E-02 2543 0.125E-01 0.374E+00
RMM: 5 -0.164552005717E+04 0.72541E+00 -0.29838E-02 2497 0.987E-02 0.554E-01
RMM: 6 -0.164553709096E+04 -0.17034E-01 -0.13006E-02 2578 0.617E-02 0.602E-01
RMM: 7 -0.164551562380E+04 0.21467E-01 -0.46531E-03 2466 0.397E-02 0.281E-01
RMM: 8 -0.164551561678E+04 0.70192E-05 -0.21820E-03 2481 0.280E-02 0.227E-01
RMM: 9 -0.164551896064E+04 -0.33439E-02 -0.21872E-03 2581 0.233E-02 0.351E-01
RMM: 10 -0.164551509978E+04 0.38609E-02 -0.14728E-03 2547 0.211E-02 0.222E-01
RMM: 11 -0.164551414614E+04 0.95363E-03 -0.63745E-04 2475 0.160E-02 0.971E-02
RMM: 12 -0.164551403574E+04 0.11040E-03 -0.20570E-04 2328 0.942E-03 0.575E-02
RMM: 13 -0.164551396175E+04 0.73989E-04 -0.71622E-05 2170 0.520E-03 0.302E-02
RMM: 14 -0.164551395266E+04 0.90952E-05 -0.33621E-05 1661 0.317E-03
4391 T= 1617. E= -.14737214E+04 F= -.16455140E+04 E0= -.16455124E+04 EK= 0.59981E+02 SP= 0.11E+03 SK= 0.14E-01
Information: wavefunction orthogonal band 1197 0.8993
Information: wavefunction orthogonal band 1205 0.8750
Information: wavefunction orthogonal band 1206 0.8963
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164471814717E+04 0.79581E+00 -0.15704E+00 2421 0.901E-01 0.694E-01
RMM: 2 -0.164477965889E+04 -0.61512E-01 -0.43096E-01 2928 0.334E-01 0.841E-01
RMM: 3 -0.164534372512E+04 -0.56407E+00 -0.80601E-02 2577 0.155E-01 0.426E+00
RMM: 4 -0.164497029635E+04 0.37343E+00 -0.43664E-02 2471 0.123E-01 0.226E+00
RMM: 5 -0.164480326824E+04 0.16703E+00 -0.17540E-02 2487 0.816E-02 0.883E-01
RMM: 6 -0.164477895275E+04 0.24315E-01 -0.11489E-02 2553 0.571E-02 0.600E-01
RMM: 7 -0.164476542574E+04 0.13527E-01 -0.45447E-03 2466 0.403E-02 0.349E-01
RMM: 8 -0.164476391401E+04 0.15117E-02 -0.22249E-03 2489 0.279E-02 0.260E-01
RMM: 9 -0.164476633615E+04 -0.24221E-02 -0.17216E-03 2532 0.232E-02 0.341E-01
RMM: 10 -0.164476565058E+04 0.68557E-03 -0.20878E-03 2677 0.224E-02 0.268E-01
RMM: 11 -0.164476313170E+04 0.25189E-02 -0.11923E-03 2585 0.187E-02 0.128E-01
RMM: 12 -0.164476273374E+04 0.39796E-03 -0.35710E-04 2451 0.119E-02 0.637E-02
RMM: 13 -0.164476262423E+04 0.10950E-03 -0.10433E-04 2304 0.631E-03 0.449E-02
RMM: 14 -0.164476257606E+04 0.48170E-04 -0.34751E-05 1693 0.381E-03 0.230E-02
RMM: 15 -0.164476256973E+04 0.63339E-05 -0.14071E-05 1391 0.240E-03
4392 T= 1601. E= -.14737237E+04 F= -.16447626E+04 E0= -.16447588E+04 EK= 0.59379E+02 SP= 0.11E+03 SK= 0.33E-02
Information: wavefunction orthogonal band 1209 0.8527
Information: wavefunction orthogonal band 1210 0.8980
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164369802150E+04 0.10646E+01 -0.15658E+00 2421 0.913E-01 0.674E-01
RMM: 2 -0.164374723708E+04 -0.49216E-01 -0.39210E-01 2908 0.332E-01 0.709E-01
RMM: 3 -0.164436164667E+04 -0.61441E+00 -0.86654E-02 2567 0.160E-01 0.403E+00
RMM: 4 -0.164397109265E+04 0.39055E+00 -0.43176E-02 2496 0.117E-01 0.234E+00
RMM: 5 -0.164377947443E+04 0.19162E+00 -0.17348E-02 2532 0.777E-02 0.115E+00
RMM: 6 -0.164374609998E+04 0.33374E-01 -0.96219E-03 2524 0.554E-02 0.471E-01
RMM: 7 -0.164374116309E+04 0.49369E-02 -0.55009E-03 2517 0.419E-02 0.381E-01
RMM: 8 -0.164373906408E+04 0.20990E-02 -0.22739E-03 2455 0.299E-02 0.243E-01
RMM: 9 -0.164374587766E+04 -0.68136E-02 -0.26416E-03 2621 0.260E-02 0.416E-01
RMM: 10 -0.164373921447E+04 0.66632E-02 -0.22405E-03 2631 0.245E-02 0.200E-01
RMM: 11 -0.164373807751E+04 0.11370E-02 -0.81008E-04 2466 0.185E-02 0.787E-02
RMM: 12 -0.164373797115E+04 0.10636E-03 -0.21551E-04 2388 0.995E-03 0.503E-02
RMM: 13 -0.164373795333E+04 0.17821E-04 -0.79512E-05 2215 0.514E-03 0.357E-02
RMM: 14 -0.164373791531E+04 0.38022E-04 -0.27351E-05 1618 0.311E-03 0.220E-02
RMM: 15 -0.164373791049E+04 0.48122E-05 -0.11321E-05 1381 0.214E-03
4393 T= 1575. E= -.14736985E+04 F= -.16437379E+04 E0= -.16437330E+04 EK= 0.58431E+02 SP= 0.11E+03 SK= 0.78E-04
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164275328026E+04 0.98464E+00 -0.16965E+00 2421 0.952E-01 0.681E-01
RMM: 2 -0.164279322627E+04 -0.39946E-01 -0.40553E-01 2910 0.343E-01 0.525E-01
RMM: 3 -0.164381659795E+04 -0.10234E+01 -0.10160E-01 2564 0.173E-01 0.573E+00
RMM: 4 -0.164283312763E+04 0.98347E+00 -0.46023E-02 2463 0.129E-01 0.972E-01
RMM: 5 -0.164287119176E+04 -0.38064E-01 -0.18836E-02 2590 0.801E-02 0.128E+00
RMM: 6 -0.164281082527E+04 0.60366E-01 -0.86673E-03 2484 0.511E-02 0.589E-01
RMM: 7 -0.164280168668E+04 0.91386E-02 -0.63086E-03 2534 0.435E-02 0.410E-01
RMM: 8 -0.164279789632E+04 0.37904E-02 -0.35319E-03 2526 0.328E-02 0.301E-01
RMM: 9 -0.164280321460E+04 -0.53183E-02 -0.32002E-03 2601 0.280E-02 0.456E-01
RMM: 10 -0.164279562745E+04 0.75872E-02 -0.22288E-03 2583 0.261E-02 0.238E-01
RMM: 11 -0.164279488277E+04 0.74467E-03 -0.86172E-04 2464 0.191E-02 0.118E-01
RMM: 12 -0.164279468879E+04 0.19398E-03 -0.27718E-04 2402 0.114E-02 0.573E-02
RMM: 13 -0.164279464688E+04 0.41914E-04 -0.73759E-05 2147 0.554E-03 0.314E-02
RMM: 14 -0.164279462949E+04 0.17381E-04 -0.31371E-05 1655 0.305E-03 0.195E-02
RMM: 15 -0.164279462290E+04 0.65909E-05 -0.10939E-05 1394 0.200E-03
4394 T= 1550. E= -.14736685E+04 F= -.16427946E+04 E0= -.16427917E+04 EK= 0.57498E+02 SP= 0.11E+03 SK= 0.66E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164229443660E+04 0.50019E+00 -0.16931E+00 2420 0.942E-01 0.688E-01
RMM: 2 -0.164234610916E+04 -0.51673E-01 -0.42681E-01 2915 0.345E-01 0.785E-01
RMM: 3 -0.164306633740E+04 -0.72023E+00 -0.92761E-02 2570 0.168E-01 0.530E+00
RMM: 4 -0.164247248480E+04 0.59385E+00 -0.51118E-02 2507 0.128E-01 0.161E+00
RMM: 5 -0.164244786995E+04 0.24615E-01 -0.21455E-02 2482 0.897E-02 0.144E+00
RMM: 6 -0.164234499088E+04 0.10288E+00 -0.91277E-03 2576 0.515E-02 0.426E-01
RMM: 7 -0.164234571334E+04 -0.72245E-03 -0.58892E-03 2508 0.434E-02 0.464E-01
RMM: 8 -0.164234705054E+04 -0.13372E-02 -0.36606E-03 2524 0.341E-02 0.441E-01
RMM: 9 -0.164234164016E+04 0.54104E-02 -0.22868E-03 2524 0.254E-02 0.309E-01
RMM: 10 -0.164233940115E+04 0.22390E-02 -0.13686E-03 2497 0.235E-02 0.143E-01
RMM: 11 -0.164233919745E+04 0.20370E-03 -0.59144E-04 2441 0.166E-02 0.922E-02
RMM: 12 -0.164233909542E+04 0.10203E-03 -0.17019E-04 2333 0.903E-03 0.567E-02
RMM: 13 -0.164233903033E+04 0.65088E-04 -0.65866E-05 2039 0.451E-03 0.272E-02
RMM: 14 -0.164233901681E+04 0.13518E-04 -0.21666E-05 1541 0.273E-03 0.182E-02
RMM: 15 -0.164233901507E+04 0.17432E-05 -0.11138E-05 1381 0.198E-03
4395 T= 1536. E= -.14736759E+04 F= -.16423390E+04 E0= -.16423411E+04 EK= 0.56968E+02 SP= 0.11E+03 SK= 0.24E-02
Information: wavefunction orthogonal band 1199 0.8988
Information: wavefunction orthogonal band 1203 0.8950
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164227336791E+04 0.65649E-01 -0.16388E+00 2422 0.914E-01 0.672E-01
RMM: 2 -0.164233930926E+04 -0.65941E-01 -0.43917E-01 2930 0.341E-01 0.863E-01
RMM: 3 -0.164275935019E+04 -0.42004E+00 -0.76746E-02 2590 0.153E-01 0.367E+00
RMM: 4 -0.164259213113E+04 0.16722E+00 -0.41184E-02 2505 0.116E-01 0.245E+00
RMM: 5 -0.164234678143E+04 0.24535E+00 -0.15944E-02 2488 0.768E-02 0.806E-01
RMM: 6 -0.164232905628E+04 0.17725E-01 -0.10063E-02 2559 0.538E-02 0.480E-01
RMM: 7 -0.164232257609E+04 0.64802E-02 -0.48923E-03 2489 0.403E-02 0.382E-01
RMM: 8 -0.164232260198E+04 -0.25891E-04 -0.24224E-03 2465 0.298E-02 0.349E-01
RMM: 9 -0.164232347244E+04 -0.87046E-03 -0.22858E-03 2574 0.249E-02 0.351E-01
RMM: 10 -0.164232047535E+04 0.29971E-02 -0.18708E-03 2598 0.232E-02 0.196E-01
RMM: 11 -0.164231941130E+04 0.10640E-02 -0.76934E-04 2486 0.172E-02 0.957E-02
RMM: 12 -0.164231922249E+04 0.18881E-03 -0.25208E-04 2391 0.101E-02 0.670E-02
RMM: 13 -0.164231909800E+04 0.12450E-03 -0.76265E-05 2195 0.572E-03 0.307E-02
RMM: 14 -0.164231908580E+04 0.12201E-04 -0.29415E-05 1620 0.322E-03 0.200E-02
RMM: 15 -0.164231908071E+04 0.50815E-05 -0.11409E-05 1380 0.210E-03
4396 T= 1531. E= -.14737105E+04 F= -.16423191E+04 E0= -.16423274E+04 EK= 0.56813E+02 SP= 0.11E+03 SK= 0.46E-02
Information: wavefunction orthogonal band 1205 0.8915
Information: wavefunction orthogonal band 1209 0.8995
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164228082117E+04 0.38265E-01 -0.16800E+00 2420 0.930E-01 0.737E-01
RMM: 2 -0.164232770232E+04 -0.46881E-01 -0.43912E-01 2910 0.345E-01 0.467E-01
RMM: 3 -0.164341173197E+04 -0.10840E+01 -0.12321E-01 2563 0.181E-01 0.472E+00
RMM: 4 -0.164248661614E+04 0.92512E+00 -0.55964E-02 2465 0.137E-01 0.261E+00
RMM: 5 -0.164251360687E+04 -0.26991E-01 -0.30230E-02 2518 0.995E-02 0.202E+00
RMM: 6 -0.164233434852E+04 0.17926E+00 -0.14774E-02 2550 0.667E-02 0.486E-01
RMM: 7 -0.164233367798E+04 0.67053E-03 -0.70614E-03 2498 0.500E-02 0.467E-01
RMM: 8 -0.164233688892E+04 -0.32109E-02 -0.49189E-03 2538 0.368E-02 0.577E-01
RMM: 9 -0.164232745906E+04 0.94299E-02 -0.25651E-03 2498 0.293E-02 0.244E-01
RMM: 10 -0.164232700901E+04 0.45004E-03 -0.14171E-03 2487 0.233E-02 0.186E-01
RMM: 11 -0.164232659918E+04 0.40983E-03 -0.70596E-04 2458 0.176E-02 0.113E-01
RMM: 12 -0.164232648068E+04 0.11850E-03 -0.30653E-04 2425 0.112E-02 0.736E-02
RMM: 13 -0.164232633381E+04 0.14687E-03 -0.10001E-04 2303 0.625E-03 0.376E-02
RMM: 14 -0.164232628763E+04 0.46183E-04 -0.36339E-05 1684 0.346E-03 0.216E-02
RMM: 15 -0.164232628237E+04 0.52547E-05 -0.12238E-05 1381 0.220E-03
4397 T= 1528. E= -.14737228E+04 F= -.16423263E+04 E0= -.16423380E+04 EK= 0.56679E+02 SP= 0.11E+03 SK= 0.71E-02
Information: wavefunction orthogonal band 1200 0.8904
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164212173234E+04 0.20456E+00 -0.17062E+00 2420 0.943E-01 0.744E-01
RMM: 2 -0.164218252492E+04 -0.60793E-01 -0.41890E-01 2894 0.347E-01 0.882E-01
RMM: 3 -0.164281634081E+04 -0.63382E+00 -0.88045E-02 2579 0.163E-01 0.444E+00
RMM: 4 -0.164233491998E+04 0.48142E+00 -0.38442E-02 2468 0.119E-01 0.197E+00
RMM: 5 -0.164219145219E+04 0.14347E+00 -0.15626E-02 2526 0.752E-02 0.867E-01
RMM: 6 -0.164217540085E+04 0.16051E-01 -0.97380E-03 2520 0.564E-02 0.550E-01
RMM: 7 -0.164217291576E+04 0.24851E-02 -0.52395E-03 2498 0.393E-02 0.551E-01
RMM: 8 -0.164216636540E+04 0.65504E-02 -0.25998E-03 2470 0.314E-02 0.241E-01
RMM: 9 -0.164216763685E+04 -0.12715E-02 -0.18152E-03 2515 0.250E-02 0.260E-01
RMM: 10 -0.164217128347E+04 -0.36466E-02 -0.21618E-03 2657 0.227E-02 0.316E-01
RMM: 11 -0.164216554742E+04 0.57361E-02 -0.12240E-03 2565 0.188E-02 0.126E-01
RMM: 12 -0.164216516028E+04 0.38714E-03 -0.30056E-04 2376 0.117E-02 0.443E-02
RMM: 13 -0.164216514820E+04 0.12078E-04 -0.73379E-05 2137 0.549E-03 0.323E-02
RMM: 14 -0.164216513794E+04 0.10268E-04 -0.34371E-05 1668 0.324E-03 0.204E-02
RMM: 15 -0.164216513402E+04 0.39131E-05 -0.10779E-05 1395 0.203E-03
4398 T= 1520. E= -.14737060E+04 F= -.16421651E+04 E0= -.16421753E+04 EK= 0.56380E+02 SP= 0.11E+03 SK= 0.95E-02
Information: wavefunction orthogonal band 1210 0.8545
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164202002698E+04 0.14511E+00 -0.16921E+00 2420 0.939E-01 0.698E-01
RMM: 2 -0.164221921366E+04 -0.19919E+00 -0.42141E-01 2884 0.345E-01 0.223E+00
RMM: 3 -0.164214238832E+04 0.76825E-01 -0.68005E-02 2627 0.147E-01 0.177E+00
RMM: 4 -0.164215544462E+04 -0.13056E-01 -0.33740E-02 2556 0.103E-01 0.126E+00
RMM: 5 -0.164212093933E+04 0.34505E-01 -0.13602E-02 2486 0.673E-02 0.111E+00
RMM: 6 -0.164206803091E+04 0.52908E-01 -0.59719E-03 2579 0.409E-02 0.396E-01
RMM: 7 -0.164206713612E+04 0.89479E-03 -0.44095E-03 2525 0.381E-02 0.380E-01
RMM: 8 -0.164207208214E+04 -0.49460E-02 -0.41161E-03 2614 0.339E-02 0.515E-01
RMM: 9 -0.164206699366E+04 0.50885E-02 -0.33154E-03 2621 0.299E-02 0.275E-01
RMM: 10 -0.164206482142E+04 0.21722E-02 -0.16003E-03 2528 0.226E-02 0.199E-01
RMM: 11 -0.164206379905E+04 0.10224E-02 -0.52774E-04 2437 0.151E-02 0.896E-02
RMM: 12 -0.164206365915E+04 0.13990E-03 -0.14915E-04 2305 0.791E-03 0.481E-02
RMM: 13 -0.164206359717E+04 0.61976E-04 -0.54196E-05 1964 0.439E-03 0.242E-02
RMM: 14 -0.164206358498E+04 0.12195E-04 -0.18461E-05 1500 0.258E-03 0.151E-02
RMM: 15 -0.164206358219E+04 0.27899E-05 -0.81494E-06 1372 0.178E-03
4399 T= 1513. E= -.14736825E+04 F= -.16420636E+04 E0= -.16420704E+04 EK= 0.56130E+02 SP= 0.11E+03 SK= 0.11E-01
Information: wavefunction orthogonal band 1206 0.8913
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164231830475E+04 -0.25472E+00 -0.16052E+00 2420 0.914E-01 0.678E-01
RMM: 2 -0.164270393328E+04 -0.38563E+00 -0.42176E-01 2884 0.338E-01 0.318E+00
RMM: 3 -0.164239333053E+04 0.31060E+00 -0.70031E-02 2584 0.151E-01 0.123E+00
RMM: 4 -0.164253023177E+04 -0.13690E+00 -0.56842E-02 2615 0.118E-01 0.167E+00
RMM: 5 -0.164255720514E+04 -0.26973E-01 -0.27916E-02 2509 0.877E-02 0.205E+00
RMM: 6 -0.164236776546E+04 0.18944E+00 -0.11252E-02 2492 0.598E-02 0.507E-01
RMM: 7 -0.164236410576E+04 0.36597E-02 -0.74556E-03 2572 0.460E-02 0.328E-01
RMM: 8 -0.164237279771E+04 -0.86920E-02 -0.49133E-03 2550 0.382E-02 0.586E-01
RMM: 9 -0.164236399271E+04 0.88050E-02 -0.32926E-03 2543 0.312E-02 0.283E-01
RMM: 10 -0.164236194390E+04 0.20488E-02 -0.15846E-03 2491 0.245E-02 0.179E-01
RMM: 11 -0.164236146416E+04 0.47974E-03 -0.59822E-04 2435 0.156E-02 0.122E-01
RMM: 12 -0.164236108357E+04 0.38058E-03 -0.20120E-04 2346 0.905E-03 0.485E-02
RMM: 13 -0.164236100863E+04 0.74943E-04 -0.61130E-05 2029 0.478E-03 0.244E-02
RMM: 14 -0.164236099869E+04 0.99376E-05 -0.22794E-05 1568 0.284E-03
4400 T= 1516. E= -.14736696E+04 F= -.16423610E+04 E0= -.16423653E+04 EK= 0.56256E+02 SP= 0.11E+03 SK= 0.13E-01
Information: wavefunction orthogonal band 1208 0.8918
Information: wavefunction orthogonal band 1209 0.8775
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164319547457E+04 -0.83447E+00 -0.14373E+00 2420 0.878E-01 0.637E-01
RMM: 2 -0.164324419708E+04 -0.48723E-01 -0.36498E-01 2918 0.315E-01 0.772E-01
RMM: 3 -0.164371230838E+04 -0.46811E+00 -0.67289E-02 2583 0.143E-01 0.401E+00
RMM: 4 -0.164330663680E+04 0.40567E+00 -0.31622E-02 2463 0.109E-01 0.153E+00
RMM: 5 -0.164329234197E+04 0.14295E-01 -0.14248E-02 2509 0.706E-02 0.109E+00
RMM: 6 -0.164325029747E+04 0.42044E-01 -0.93749E-03 2560 0.508E-02 0.567E-01
RMM: 7 -0.164323475332E+04 0.15544E-01 -0.36842E-03 2465 0.367E-02 0.320E-01
RMM: 8 -0.164323448098E+04 0.27233E-03 -0.18193E-03 2443 0.273E-02 0.234E-01
RMM: 9 -0.164323574849E+04 -0.12675E-02 -0.15568E-03 2524 0.236E-02 0.303E-01
RMM: 10 -0.164323718724E+04 -0.14388E-02 -0.19432E-03 2672 0.226E-02 0.311E-01
RMM: 11 -0.164323429507E+04 0.28922E-02 -0.12924E-03 2606 0.184E-02 0.163E-01
RMM: 12 -0.164323319739E+04 0.10977E-02 -0.32190E-04 2385 0.114E-02 0.437E-02
RMM: 13 -0.164323315877E+04 0.38616E-04 -0.61976E-05 1962 0.520E-03 0.191E-02
RMM: 14 -0.164323315580E+04 0.29688E-05 -0.25279E-05 1588 0.253E-03
4401 T= 1534. E= -.14736911E+04 F= -.16432332E+04 E0= -.16432360E+04 EK= 0.56906E+02 SP= 0.11E+03 SK= 0.16E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164450595563E+04 -0.12728E+01 -0.14520E+00 2421 0.881E-01 0.666E-01
RMM: 2 -0.164468245008E+04 -0.17649E+00 -0.37854E-01 2882 0.321E-01 0.206E+00
RMM: 3 -0.164463135466E+04 0.51095E-01 -0.60121E-02 2589 0.139E-01 0.183E+00
RMM: 4 -0.164470367332E+04 -0.72319E-01 -0.46434E-02 2571 0.110E-01 0.151E+00
RMM: 5 -0.164471541478E+04 -0.11741E-01 -0.21236E-02 2500 0.771E-02 0.193E+00
RMM: 6 -0.164454759647E+04 0.16782E+00 -0.11749E-02 2519 0.595E-02 0.500E-01
RMM: 7 -0.164454708129E+04 0.51518E-03 -0.56182E-03 2515 0.441E-02 0.365E-01
RMM: 8 -0.164455780534E+04 -0.10724E-01 -0.46860E-03 2570 0.357E-02 0.576E-01
RMM: 9 -0.164454649262E+04 0.11313E-01 -0.29587E-03 2543 0.294E-02 0.258E-01
RMM: 10 -0.164454478504E+04 0.17076E-02 -0.14291E-03 2498 0.228E-02 0.166E-01
RMM: 11 -0.164454443433E+04 0.35071E-03 -0.67180E-04 2457 0.165E-02 0.102E-01
RMM: 12 -0.164454421318E+04 0.22115E-03 -0.22200E-04 2347 0.963E-03 0.629E-02
RMM: 13 -0.164454407969E+04 0.13349E-03 -0.68897E-05 2110 0.525E-03 0.259E-02
RMM: 14 -0.164454406982E+04 0.98729E-05 -0.25753E-05 1587 0.303E-03
4402 T= 1562. E= -.14737180E+04 F= -.16445441E+04 E0= -.16445459E+04 EK= 0.57954E+02 SP= 0.11E+03 SK= 0.24E-01
Information: wavefunction orthogonal band 1207 0.8942
Information: wavefunction orthogonal band 1210 0.8768
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164596369776E+04 -0.14196E+01 -0.14604E+00 2421 0.894E-01 0.678E-01
RMM: 2 -0.164626978332E+04 -0.30609E+00 -0.37662E-01 2859 0.325E-01 0.305E+00
RMM: 3 -0.164604818193E+04 0.22160E+00 -0.65733E-02 2558 0.147E-01 0.138E+00
RMM: 4 -0.164628228005E+04 -0.23410E+00 -0.40889E-02 2604 0.105E-01 0.210E+00
RMM: 5 -0.164604651220E+04 0.23577E+00 -0.19720E-02 2496 0.750E-02 0.120E+00
RMM: 6 -0.164600932899E+04 0.37183E-01 -0.11664E-02 2515 0.598E-02 0.589E-01
RMM: 7 -0.164600220670E+04 0.71223E-02 -0.40932E-03 2470 0.395E-02 0.344E-01
RMM: 8 -0.164600297654E+04 -0.76984E-03 -0.26983E-03 2495 0.311E-02 0.287E-01
RMM: 9 -0.164600146462E+04 0.15119E-02 -0.16589E-03 2495 0.255E-02 0.176E-01
RMM: 10 -0.164600153832E+04 -0.73698E-04 -0.82444E-04 2460 0.183E-02 0.145E-01
RMM: 11 -0.164600181641E+04 -0.27809E-03 -0.48524E-04 2458 0.131E-02 0.130E-01
RMM: 12 -0.164600089153E+04 0.92488E-03 -0.19569E-04 2382 0.775E-03 0.527E-02
RMM: 13 -0.164600075763E+04 0.13390E-03 -0.60584E-05 1990 0.491E-03 0.206E-02
RMM: 14 -0.164600075477E+04 0.28609E-05 -0.21835E-05 1526 0.268E-03
4403 T= 1592. E= -.14737522E+04 F= -.16460008E+04 E0= -.16460022E+04 EK= 0.59076E+02 SP= 0.11E+03 SK= 0.39E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164723988755E+04 -0.12391E+01 -0.15680E+00 2421 0.928E-01 0.719E-01
RMM: 2 -0.164732294228E+04 -0.83055E-01 -0.38063E-01 2879 0.332E-01 0.117E+00
RMM: 3 -0.164763962934E+04 -0.31669E+00 -0.71405E-02 2568 0.149E-01 0.338E+00
RMM: 4 -0.164767136290E+04 -0.31734E-01 -0.54081E-02 2517 0.126E-01 0.287E+00
RMM: 5 -0.164733759946E+04 0.33376E+00 -0.25467E-02 2485 0.914E-02 0.113E+00
RMM: 6 -0.164729244344E+04 0.45156E-01 -0.14029E-02 2508 0.660E-02 0.664E-01
RMM: 7 -0.164728179098E+04 0.10652E-01 -0.50730E-03 2469 0.428E-02 0.350E-01
RMM: 8 -0.164728250590E+04 -0.71491E-03 -0.25765E-03 2507 0.289E-02 0.326E-01
RMM: 9 -0.164728477007E+04 -0.22642E-02 -0.24104E-03 2583 0.244E-02 0.360E-01
RMM: 10 -0.164727966990E+04 0.51002E-02 -0.17480E-03 2574 0.237E-02 0.174E-01
RMM: 11 -0.164727949413E+04 0.17576E-03 -0.82770E-04 2487 0.183E-02 0.114E-01
RMM: 12 -0.164727923297E+04 0.26116E-03 -0.31130E-04 2428 0.114E-02 0.694E-02
RMM: 13 -0.164727908701E+04 0.14596E-03 -0.96342E-05 2270 0.629E-03 0.453E-02
RMM: 14 -0.164727903684E+04 0.50171E-04 -0.31948E-05 1655 0.371E-03 0.227E-02
RMM: 15 -0.164727903379E+04 0.30439E-05 -0.13121E-05 1389 0.233E-03
4404 T= 1616. E= -.14737791E+04 F= -.16472790E+04 E0= -.16472801E+04 EK= 0.59932E+02 SP= 0.11E+03 SK= 0.65E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164811124333E+04 -0.83221E+00 -0.16944E+00 2420 0.954E-01 0.739E-01
RMM: 2 -0.164826139840E+04 -0.15016E+00 -0.42754E-01 2878 0.348E-01 0.175E+00
RMM: 3 -0.164831508651E+04 -0.53688E-01 -0.72840E-02 2567 0.153E-01 0.223E+00
RMM: 4 -0.164925092854E+04 -0.93584E+00 -0.87605E-02 2583 0.139E-01 0.478E+00
RMM: 5 -0.164822494000E+04 0.10260E+01 -0.51094E-02 2536 0.123E-01 0.130E+00
RMM: 6 -0.164816146608E+04 0.63474E-01 -0.18987E-02 2501 0.793E-02 0.488E-01
RMM: 7 -0.164815950196E+04 0.19641E-02 -0.78676E-03 2536 0.495E-02 0.405E-01
RMM: 8 -0.164816055395E+04 -0.10520E-02 -0.31761E-03 2470 0.332E-02 0.362E-01
RMM: 9 -0.164815882947E+04 0.17245E-02 -0.23888E-03 2522 0.256E-02 0.329E-01
RMM: 10 -0.164815647457E+04 0.23549E-02 -0.17814E-03 2531 0.244E-02 0.212E-01
RMM: 11 -0.164815557168E+04 0.90289E-03 -0.80491E-04 2459 0.184E-02 0.125E-01
RMM: 12 -0.164815538901E+04 0.18267E-03 -0.30434E-04 2416 0.113E-02 0.667E-02
RMM: 13 -0.164815526556E+04 0.12345E-03 -0.91005E-05 2258 0.618E-03 0.315E-02
RMM: 14 -0.164815524572E+04 0.19848E-04 -0.34043E-05 1660 0.340E-03 0.201E-02
RMM: 15 -0.164815523850E+04 0.72155E-05 -0.16432E-05 1434 0.239E-03
4405 T= 1625. E= -.14737905E+04 F= -.16481552E+04 E0= -.16481544E+04 EK= 0.60283E+02 SP= 0.11E+03 SK= 0.10E+00
Information: wavefunction orthogonal band 1206 0.8967
Information: wavefunction orthogonal band 1208 0.8676
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164849132644E+04 -0.33608E+00 -0.16725E+00 2420 0.949E-01 0.712E-01
RMM: 2 -0.164873027762E+04 -0.23895E+00 -0.42383E-01 2871 0.349E-01 0.253E+00
RMM: 3 -0.164859368800E+04 0.13659E+00 -0.69247E-02 2602 0.150E-01 0.154E+00
RMM: 4 -0.164893847787E+04 -0.34479E+00 -0.48366E-02 2590 0.111E-01 0.257E+00
RMM: 5 -0.164857496851E+04 0.36351E+00 -0.23597E-02 2491 0.836E-02 0.105E+00
RMM: 6 -0.164853859531E+04 0.36373E-01 -0.10970E-02 2505 0.593E-02 0.422E-01
RMM: 7 -0.164853859809E+04 -0.27720E-05 -0.53916E-03 2525 0.413E-02 0.363E-01
RMM: 8 -0.164853935575E+04 -0.75767E-03 -0.30816E-03 2504 0.314E-02 0.357E-01
RMM: 9 -0.164853899514E+04 0.36061E-03 -0.20394E-03 2532 0.239E-02 0.293E-01
RMM: 10 -0.164853606620E+04 0.29289E-02 -0.16525E-03 2568 0.224E-02 0.202E-01
RMM: 11 -0.164853489506E+04 0.11711E-02 -0.64184E-04 2454 0.163E-02 0.103E-01
RMM: 12 -0.164853469577E+04 0.19929E-03 -0.18092E-04 2306 0.898E-03 0.423E-02
RMM: 13 -0.164853467731E+04 0.18466E-04 -0.59688E-05 1997 0.463E-03 0.277E-02
RMM: 14 -0.164853466658E+04 0.10730E-04 -0.23706E-05 1578 0.283E-03 0.183E-02
RMM: 15 -0.164853465980E+04 0.67785E-05 -0.10982E-05 1382 0.205E-03
4406 T= 1618. E= -.14737920E+04 F= -.16485347E+04 E0= -.16485294E+04 EK= 0.60023E+02 SP= 0.11E+03 SK= 0.15E+00
Information: wavefunction orthogonal band 1207 0.8789
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164839156887E+04 0.14310E+00 -0.16452E+00 2421 0.947E-01 0.682E-01
RMM: 2 -0.164851839652E+04 -0.12683E+00 -0.39699E-01 2879 0.344E-01 0.167E+00
RMM: 3 -0.164855174032E+04 -0.33344E-01 -0.63298E-02 2621 0.143E-01 0.209E+00
RMM: 4 -0.164850176024E+04 0.49980E-01 -0.30764E-02 2529 0.997E-02 0.112E+00
RMM: 5 -0.164843429878E+04 0.67461E-01 -0.11303E-02 2459 0.650E-02 0.336E-01
RMM: 6 -0.164848414557E+04 -0.49847E-01 -0.79591E-03 2588 0.437E-02 0.101E+00
RMM: 7 -0.164843964061E+04 0.44505E-01 -0.48564E-03 2536 0.350E-02 0.448E-01
RMM: 8 -0.164843593924E+04 0.37014E-02 -0.33757E-03 2569 0.325E-02 0.304E-01
RMM: 9 -0.164843965313E+04 -0.37139E-02 -0.27939E-03 2617 0.266E-02 0.401E-01
RMM: 10 -0.164843319777E+04 0.64554E-02 -0.15358E-03 2538 0.224E-02 0.142E-01
RMM: 11 -0.164843293662E+04 0.26115E-03 -0.46700E-04 2425 0.142E-02 0.974E-02
RMM: 12 -0.164843276735E+04 0.16927E-03 -0.13499E-04 2275 0.772E-03 0.389E-02
RMM: 13 -0.164843276120E+04 0.61485E-05 -0.60112E-05 1980 0.429E-03
4407 T= 1596. E= -.14737715E+04 F= -.16484328E+04 E0= -.16484213E+04 EK= 0.59194E+02 SP= 0.12E+03 SK= 0.20E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164807414471E+04 0.35862E+00 -0.17382E+00 2421 0.974E-01 0.697E-01
RMM: 2 -0.164813915323E+04 -0.65009E-01 -0.40483E-01 2881 0.349E-01 0.105E+00
RMM: 3 -0.164852210184E+04 -0.38295E+00 -0.78341E-02 2593 0.156E-01 0.375E+00
RMM: 4 -0.164842990363E+04 0.92198E-01 -0.49304E-02 2551 0.117E-01 0.224E+00
RMM: 5 -0.164817173626E+04 0.25817E+00 -0.21870E-02 2474 0.850E-02 0.112E+00
RMM: 6 -0.164812644924E+04 0.45287E-01 -0.13496E-02 2521 0.628E-02 0.556E-01
RMM: 7 -0.164812154172E+04 0.49075E-02 -0.61566E-03 2494 0.458E-02 0.417E-01
RMM: 8 -0.164811767922E+04 0.38625E-02 -0.23731E-03 2442 0.313E-02 0.250E-01
RMM: 9 -0.164812292931E+04 -0.52501E-02 -0.22346E-03 2559 0.260E-02 0.344E-01
RMM: 10 -0.164811959841E+04 0.33309E-02 -0.23142E-03 2643 0.235E-02 0.283E-01
RMM: 11 -0.164811700685E+04 0.25916E-02 -0.99394E-04 2505 0.193E-02 0.103E-01
RMM: 12 -0.164811680554E+04 0.20131E-03 -0.29373E-04 2366 0.109E-02 0.560E-02
RMM: 13 -0.164811676702E+04 0.38522E-04 -0.78742E-05 2157 0.574E-03 0.338E-02
RMM: 14 -0.164811673877E+04 0.28251E-04 -0.32972E-05 1640 0.316E-03 0.170E-02
RMM: 15 -0.164811673584E+04 0.29334E-05 -0.13270E-05 1404 0.214E-03
4408 T= 1566. E= -.14737449E+04 F= -.16481167E+04 E0= -.16480991E+04 EK= 0.58078E+02 SP= 0.12E+03 SK= 0.24E+00
Information: wavefunction orthogonal band 1209 0.8842
Information: wavefunction orthogonal band 1210 0.8970
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164793607836E+04 0.18066E+00 -0.17045E+00 2421 0.961E-01 0.689E-01
RMM: 2 -0.164816131087E+04 -0.22523E+00 -0.41638E-01 2880 0.346E-01 0.228E+00
RMM: 3 -0.164806340656E+04 0.97904E-01 -0.70351E-02 2601 0.150E-01 0.185E+00
RMM: 4 -0.164855935640E+04 -0.49595E+00 -0.70041E-02 2507 0.136E-01 0.368E+00
RMM: 5 -0.164809510972E+04 0.46425E+00 -0.39744E-02 2525 0.107E-01 0.125E+00
RMM: 6 -0.164798602804E+04 0.10908E+00 -0.13801E-02 2480 0.700E-02 0.479E-01
RMM: 7 -0.164798150499E+04 0.45230E-02 -0.74821E-03 2520 0.471E-02 0.349E-01
RMM: 8 -0.164797986101E+04 0.16440E-02 -0.27528E-03 2446 0.334E-02 0.241E-01
RMM: 9 -0.164798113548E+04 -0.12745E-02 -0.20595E-03 2513 0.272E-02 0.282E-01
RMM: 10 -0.164798291273E+04 -0.17773E-02 -0.19985E-03 2606 0.230E-02 0.309E-01
RMM: 11 -0.164797927422E+04 0.36385E-02 -0.11031E-03 2540 0.186E-02 0.130E-01
RMM: 12 -0.164797884963E+04 0.42459E-03 -0.28508E-04 2365 0.109E-02 0.531E-02
RMM: 13 -0.164797878958E+04 0.60051E-04 -0.90402E-05 2224 0.594E-03 0.313E-02
RMM: 14 -0.164797876292E+04 0.26661E-04 -0.30462E-05 1630 0.327E-03 0.165E-02
RMM: 15 -0.164797875829E+04 0.46295E-05 -0.12392E-05 1385 0.215E-03
4409 T= 1539. E= -.14737298E+04 F= -.16479788E+04 E0= -.16479584E+04 EK= 0.57081E+02 SP= 0.12E+03 SK= 0.27E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164816395450E+04 -0.18519E+00 -0.15449E+00 2422 0.900E-01 0.664E-01
RMM: 2 -0.164833776058E+04 -0.17381E+00 -0.41339E-01 2900 0.331E-01 0.204E+00
RMM: 3 -0.164828061904E+04 0.57142E-01 -0.63057E-02 2617 0.142E-01 0.169E+00
RMM: 4 -0.164842428248E+04 -0.14366E+00 -0.37121E-02 2561 0.103E-01 0.198E+00
RMM: 5 -0.164826809730E+04 0.15619E+00 -0.18449E-02 2482 0.743E-02 0.113E+00
RMM: 6 -0.164821302280E+04 0.55075E-01 -0.97799E-03 2501 0.557E-02 0.404E-01
RMM: 7 -0.164821014300E+04 0.28798E-02 -0.47299E-03 2544 0.385E-02 0.316E-01
RMM: 8 -0.164821224559E+04 -0.21026E-02 -0.26849E-03 2511 0.283E-02 0.319E-01
RMM: 9 -0.164821218254E+04 0.63051E-04 -0.24885E-03 2611 0.249E-02 0.353E-01
RMM: 10 -0.164820794446E+04 0.42381E-02 -0.13967E-03 2519 0.222E-02 0.184E-01
RMM: 11 -0.164820757283E+04 0.37162E-03 -0.53041E-04 2443 0.151E-02 0.778E-02
RMM: 12 -0.164820745494E+04 0.11789E-03 -0.15863E-04 2302 0.839E-03 0.379E-02
RMM: 13 -0.164820742762E+04 0.27321E-04 -0.51481E-05 1870 0.427E-03 0.249E-02
RMM: 14 -0.164820741100E+04 0.16617E-04 -0.18482E-05 1489 0.252E-03 0.130E-02
RMM: 15 -0.164820740725E+04 0.37562E-05 -0.76366E-06 1380 0.168E-03
4410 T= 1520. E= -.14737429E+04 F= -.16482074E+04 E0= -.16481892E+04 EK= 0.56398E+02 SP= 0.12E+03 SK= 0.29E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164856700631E+04 -0.35960E+00 -0.15601E+00 2420 0.891E-01 0.672E-01
RMM: 2 -0.164861853737E+04 -0.51531E-01 -0.43070E-01 2930 0.331E-01 0.582E-01
RMM: 3 -0.164945370869E+04 -0.83517E+00 -0.90928E-02 2590 0.161E-01 0.518E+00
RMM: 4 -0.164869947064E+04 0.75424E+00 -0.46234E-02 2460 0.128E-01 0.131E+00
RMM: 5 -0.164865297900E+04 0.46492E-01 -0.17050E-02 2500 0.802E-02 0.934E-01
RMM: 6 -0.164862986342E+04 0.23116E-01 -0.84946E-03 2580 0.465E-02 0.675E-01
RMM: 7 -0.164861613744E+04 0.13726E-01 -0.45561E-03 2486 0.404E-02 0.364E-01
RMM: 8 -0.164861541480E+04 0.72264E-03 -0.22995E-03 2479 0.286E-02 0.323E-01
RMM: 9 -0.164861647190E+04 -0.10571E-02 -0.20113E-03 2537 0.236E-02 0.322E-01
RMM: 10 -0.164861327713E+04 0.31948E-02 -0.15590E-03 2552 0.224E-02 0.189E-01
RMM: 11 -0.164861239738E+04 0.87975E-03 -0.66827E-04 2477 0.164E-02 0.934E-02
RMM: 12 -0.164861224808E+04 0.14931E-03 -0.19351E-04 2310 0.910E-03 0.466E-02
RMM: 13 -0.164861221041E+04 0.37672E-04 -0.60095E-05 1995 0.473E-03 0.256E-02
RMM: 14 -0.164861219814E+04 0.12270E-04 -0.23955E-05 1569 0.266E-03 0.181E-02
RMM: 15 -0.164861219321E+04 0.49248E-05 -0.95091E-06 1379 0.187E-03
4411 T= 1506. E= -.14737616E+04 F= -.16486122E+04 E0= -.16486007E+04 EK= 0.55877E+02 SP= 0.12E+03 SK= 0.30E+00
Information: wavefunction orthogonal band 1198 0.8845
Information: wavefunction orthogonal band 1205 0.8622
Information: wavefunction orthogonal band 1208 0.8918
Information: wavefunction orthogonal band 1209 0.8797
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164889336245E+04 -0.28116E+00 -0.15111E+00 2420 0.891E-01 0.656E-01
RMM: 2 -0.164900101901E+04 -0.10766E+00 -0.38324E-01 2889 0.326E-01 0.159E+00
RMM: 3 -0.164909185136E+04 -0.90832E-01 -0.63398E-02 2594 0.142E-01 0.233E+00
RMM: 4 -0.164910596412E+04 -0.14113E-01 -0.31790E-02 2510 0.101E-01 0.203E+00
RMM: 5 -0.164895215529E+04 0.15381E+00 -0.12326E-02 2468 0.658E-02 0.646E-01
RMM: 6 -0.164894501557E+04 0.71397E-02 -0.79578E-03 2545 0.474E-02 0.518E-01
RMM: 7 -0.164893438839E+04 0.10627E-01 -0.35986E-03 2464 0.367E-02 0.327E-01
RMM: 8 -0.164893472598E+04 -0.33759E-03 -0.21767E-03 2491 0.286E-02 0.250E-01
RMM: 9 -0.164893720182E+04 -0.24758E-02 -0.20841E-03 2585 0.248E-02 0.303E-01
RMM: 10 -0.164893596802E+04 0.12338E-02 -0.19487E-03 2636 0.220E-02 0.234E-01
RMM: 11 -0.164893289524E+04 0.30728E-02 -0.81018E-04 2500 0.165E-02 0.862E-02
RMM: 12 -0.164893276802E+04 0.12722E-03 -0.19327E-04 2307 0.909E-03 0.443E-02
RMM: 13 -0.164893273496E+04 0.33064E-04 -0.54493E-05 1907 0.455E-03 0.242E-02
RMM: 14 -0.164893273252E+04 0.24339E-05 -0.25921E-05 1603 0.274E-03
4412 T= 1490. E= -.14737631E+04 F= -.16489327E+04 E0= -.16489299E+04 EK= 0.55292E+02 SP= 0.12E+03 SK= 0.30E+00
Information: wavefunction orthogonal band 1210 0.8909
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164910710137E+04 -0.17437E+00 -0.14619E+00 2420 0.880E-01 0.635E-01
RMM: 2 -0.164939567654E+04 -0.28858E+00 -0.35998E-01 2863 0.324E-01 0.279E+00
RMM: 3 -0.164918018622E+04 0.21549E+00 -0.63328E-02 2566 0.144E-01 0.129E+00
RMM: 4 -0.164927292514E+04 -0.92739E-01 -0.37663E-02 2596 0.101E-01 0.136E+00
RMM: 5 -0.164924638299E+04 0.26542E-01 -0.17235E-02 2479 0.699E-02 0.151E+00
RMM: 6 -0.164914431341E+04 0.10207E+00 -0.88720E-03 2493 0.528E-02 0.364E-01
RMM: 7 -0.164914478701E+04 -0.47359E-03 -0.46823E-03 2512 0.406E-02 0.360E-01
RMM: 8 -0.164914427938E+04 0.50762E-03 -0.23480E-03 2461 0.307E-02 0.249E-01
RMM: 9 -0.164914353920E+04 0.74019E-03 -0.14581E-03 2470 0.241E-02 0.179E-01
RMM: 10 -0.164914496917E+04 -0.14300E-02 -0.11603E-03 2543 0.186E-02 0.225E-01
RMM: 11 -0.164914299924E+04 0.19699E-02 -0.63096E-04 2500 0.137E-02 0.102E-01
RMM: 12 -0.164914261690E+04 0.38234E-03 -0.15545E-04 2301 0.808E-03 0.342E-02
RMM: 13 -0.164914260274E+04 0.14167E-04 -0.55017E-05 1899 0.415E-03 0.268E-02
RMM: 14 -0.164914259376E+04 0.89716E-05 -0.24124E-05 1547 0.277E-03
4413 T= 1473. E= -.14737528E+04 F= -.16491426E+04 E0= -.16491478E+04 EK= 0.54627E+02 SP= 0.12E+03 SK= 0.28E+00
Information: wavefunction orthogonal band 1203 0.8967
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164934532721E+04 -0.20272E+00 -0.13732E+00 2421 0.857E-01 0.618E-01
RMM: 2 -0.164954584599E+04 -0.20052E+00 -0.32779E-01 2861 0.313E-01 0.235E+00
RMM: 3 -0.164941854544E+04 0.12730E+00 -0.56493E-02 2578 0.136E-01 0.127E+00
RMM: 4 -0.164953141541E+04 -0.11287E+00 -0.27452E-02 2552 0.932E-02 0.167E+00
RMM: 5 -0.164939408014E+04 0.13734E+00 -0.11338E-02 2461 0.602E-02 0.759E-01
RMM: 6 -0.164938366822E+04 0.10412E-01 -0.69912E-03 2493 0.486E-02 0.449E-01
RMM: 7 -0.164938277794E+04 0.89029E-03 -0.40253E-03 2500 0.349E-02 0.380E-01
RMM: 8 -0.164938211074E+04 0.66720E-03 -0.26421E-03 2522 0.284E-02 0.254E-01
RMM: 9 -0.164938383876E+04 -0.17280E-02 -0.26186E-03 2609 0.248E-02 0.329E-01
RMM: 10 -0.164937872462E+04 0.51141E-02 -0.15840E-03 2544 0.222E-02 0.150E-01
RMM: 11 -0.164937801724E+04 0.70738E-03 -0.46808E-04 2439 0.139E-02 0.734E-02
RMM: 12 -0.164937792789E+04 0.89358E-04 -0.13064E-04 2279 0.751E-03 0.368E-02
RMM: 13 -0.164937791063E+04 0.17252E-04 -0.46394E-05 1807 0.398E-03 0.188E-02
RMM: 14 -0.164937790794E+04 0.26950E-05 -0.19104E-05 1495 0.238E-03
4414 T= 1456. E= -.14737504E+04 F= -.16493779E+04 E0= -.16493894E+04 EK= 0.54015E+02 SP= 0.12E+03 SK= 0.26E+00
Information: wavefunction orthogonal band 1209 0.8880
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164964651212E+04 -0.26860E+00 -0.13188E+00 2420 0.838E-01 0.606E-01
RMM: 2 -0.164969590585E+04 -0.49394E-01 -0.31610E-01 2889 0.307E-01 0.775E-01
RMM: 3 -0.165003905369E+04 -0.34315E+00 -0.63789E-02 2561 0.140E-01 0.332E+00
RMM: 4 -0.164981111958E+04 0.22793E+00 -0.42329E-02 2483 0.114E-01 0.214E+00
RMM: 5 -0.164981890398E+04 -0.77844E-02 -0.23202E-02 2506 0.859E-02 0.145E+00
RMM: 6 -0.164968510837E+04 0.13380E+00 -0.99669E-03 2494 0.565E-02 0.442E-01
RMM: 7 -0.164968127373E+04 0.38346E-02 -0.48882E-03 2526 0.400E-02 0.287E-01
RMM: 8 -0.164968106034E+04 0.21339E-03 -0.18825E-03 2438 0.268E-02 0.263E-01
RMM: 9 -0.164968546414E+04 -0.44038E-02 -0.22360E-03 2614 0.243E-02 0.344E-01
RMM: 10 -0.164967967802E+04 0.57861E-02 -0.15564E-03 2590 0.208E-02 0.159E-01
RMM: 11 -0.164967916536E+04 0.51266E-03 -0.60064E-04 2464 0.157E-02 0.105E-01
RMM: 12 -0.164967897723E+04 0.18814E-03 -0.19035E-04 2316 0.945E-03 0.396E-02
RMM: 13 -0.164967896605E+04 0.11171E-04 -0.59991E-05 2041 0.470E-03 0.307E-02
RMM: 14 -0.164967893759E+04 0.28462E-04 -0.20767E-05 1517 0.278E-03 0.153E-02
RMM: 15 -0.164967893505E+04 0.25453E-05 -0.79290E-06 1379 0.177E-03
4415 T= 1442. E= -.14737524E+04 F= -.16496789E+04 E0= -.16496944E+04 EK= 0.53511E+02 SP= 0.12E+03 SK= 0.24E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164996437695E+04 -0.28544E+00 -0.13735E+00 2421 0.843E-01 0.619E-01
RMM: 2 -0.165001666390E+04 -0.52287E-01 -0.33655E-01 2889 0.312E-01 0.728E-01
RMM: 3 -0.165033607513E+04 -0.31941E+00 -0.65740E-02 2570 0.141E-01 0.307E+00
RMM: 4 -0.165031860591E+04 0.17469E-01 -0.41416E-02 2480 0.114E-01 0.273E+00
RMM: 5 -0.165004155561E+04 0.27705E+00 -0.19802E-02 2475 0.825E-02 0.111E+00
RMM: 6 -0.165000417214E+04 0.37383E-01 -0.98916E-03 2491 0.581E-02 0.382E-01
RMM: 7 -0.165000123761E+04 0.29345E-02 -0.35193E-03 2458 0.365E-02 0.314E-01
RMM: 8 -0.165000316524E+04 -0.19276E-02 -0.23963E-03 2500 0.283E-02 0.294E-01
RMM: 9 -0.165000319119E+04 -0.25946E-04 -0.19798E-03 2559 0.229E-02 0.266E-01
RMM: 10 -0.165000015919E+04 0.30320E-02 -0.11096E-03 2524 0.193E-02 0.125E-01
RMM: 11 -0.164999970718E+04 0.45201E-03 -0.44538E-04 2464 0.129E-02 0.652E-02
RMM: 12 -0.164999956170E+04 0.14549E-03 -0.13733E-04 2342 0.716E-03 0.467E-02
RMM: 13 -0.164999950400E+04 0.57699E-04 -0.43259E-05 1758 0.406E-03 0.199E-02
RMM: 14 -0.164999950043E+04 0.35701E-05 -0.16182E-05 1431 0.244E-03
4416 T= 1431. E= -.14737553E+04 F= -.16499995E+04 E0= -.16500171E+04 EK= 0.53083E+02 SP= 0.12E+03 SK= 0.20E+00
Information: wavefunction orthogonal band 1206 0.8948
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165030132137E+04 -0.30182E+00 -0.14053E+00 2421 0.844E-01 0.642E-01
RMM: 2 -0.165034115978E+04 -0.39838E-01 -0.36061E-01 2900 0.317E-01 0.438E-01
RMM: 3 -0.165077811799E+04 -0.43696E+00 -0.83356E-02 2602 0.149E-01 0.245E+00
RMM: 4 -0.165045553548E+04 0.32258E+00 -0.43314E-02 2464 0.114E-01 0.190E+00
RMM: 5 -0.165034598144E+04 0.10955E+00 -0.19825E-02 2477 0.841E-02 0.545E-01
RMM: 6 -0.165041088829E+04 -0.64907E-01 -0.10954E-02 2597 0.506E-02 0.158E+00
RMM: 7 -0.165034093193E+04 0.69956E-01 -0.50682E-03 2477 0.398E-02 0.342E-01
RMM: 8 -0.165035232850E+04 -0.11397E-01 -0.45263E-03 2583 0.343E-02 0.465E-01
RMM: 9 -0.165034003340E+04 0.12295E-01 -0.26974E-03 2552 0.279E-02 0.204E-01
RMM: 10 -0.165033927316E+04 0.76024E-03 -0.10555E-03 2452 0.210E-02 0.156E-01
RMM: 11 -0.165033897859E+04 0.29456E-03 -0.54218E-04 2448 0.152E-02 0.827E-02
RMM: 12 -0.165033879593E+04 0.18266E-03 -0.17913E-04 2371 0.867E-03 0.585E-02
RMM: 13 -0.165033868320E+04 0.11273E-03 -0.50142E-05 1931 0.476E-03 0.234E-02
RMM: 14 -0.165033868033E+04 0.28673E-05 -0.16439E-05 1437 0.250E-03
4417 T= 1422. E= -.14737492E+04 F= -.16503387E+04 E0= -.16503559E+04 EK= 0.52749E+02 SP= 0.12E+03 SK= 0.17E+00
Information: wavefunction orthogonal band 1208 0.8732
Information: wavefunction orthogonal band 1209 0.8990
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165073655413E+04 -0.39787E+00 -0.13535E+00 2421 0.834E-01 0.613E-01
RMM: 2 -0.165079707363E+04 -0.60519E-01 -0.35237E-01 2894 0.311E-01 0.762E-01
RMM: 3 -0.165110381840E+04 -0.30674E+00 -0.67263E-02 2568 0.141E-01 0.298E+00
RMM: 4 -0.165105131070E+04 0.52508E-01 -0.46680E-02 2481 0.117E-01 0.244E+00
RMM: 5 -0.165086376450E+04 0.18755E+00 -0.23451E-02 2493 0.858E-02 0.164E+00
RMM: 6 -0.165077625349E+04 0.87511E-01 -0.12789E-02 2492 0.655E-02 0.449E-01
RMM: 7 -0.165077596504E+04 0.28845E-03 -0.60334E-03 2547 0.416E-02 0.298E-01
RMM: 8 -0.165078498512E+04 -0.90201E-02 -0.41194E-03 2549 0.322E-02 0.453E-01
RMM: 9 -0.165077339496E+04 0.11590E-01 -0.21488E-03 2504 0.259E-02 0.185E-01
RMM: 10 -0.165077335820E+04 0.36763E-04 -0.12753E-03 2505 0.213E-02 0.186E-01
RMM: 11 -0.165077278957E+04 0.56863E-03 -0.60570E-04 2456 0.163E-02 0.908E-02
RMM: 12 -0.165077260738E+04 0.18219E-03 -0.18708E-04 2376 0.911E-03 0.401E-02
RMM: 13 -0.165077257893E+04 0.28456E-04 -0.70273E-05 2081 0.481E-03 0.274E-02
RMM: 14 -0.165077256128E+04 0.17645E-04 -0.21971E-05 1561 0.281E-03 0.154E-02
RMM: 15 -0.165077255721E+04 0.40706E-05 -0.89540E-06 1381 0.183E-03
4418 T= 1417. E= -.14737540E+04 F= -.16507726E+04 E0= -.16507870E+04 EK= 0.52569E+02 SP= 0.12E+03 SK= 0.13E+00
Information: wavefunction orthogonal band 1199 0.8608
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165121325792E+04 -0.44070E+00 -0.12958E+00 2421 0.825E-01 0.600E-01
RMM: 2 -0.165128125868E+04 -0.68001E-01 -0.33643E-01 2883 0.305E-01 0.963E-01
RMM: 3 -0.165144573595E+04 -0.16448E+00 -0.58915E-02 2586 0.135E-01 0.230E+00
RMM: 4 -0.165161479167E+04 -0.16906E+00 -0.46803E-02 2557 0.110E-01 0.282E+00
RMM: 5 -0.165130419729E+04 0.31059E+00 -0.21018E-02 2484 0.826E-02 0.138E+00
RMM: 6 -0.165124968890E+04 0.54508E-01 -0.11866E-02 2509 0.627E-02 0.325E-01
RMM: 7 -0.165125074770E+04 -0.10588E-02 -0.49030E-03 2568 0.374E-02 0.316E-01
RMM: 8 -0.165124915743E+04 0.15903E-02 -0.17594E-03 2433 0.264E-02 0.206E-01
RMM: 9 -0.165125359507E+04 -0.44376E-02 -0.19942E-03 2585 0.231E-02 0.294E-01
RMM: 10 -0.165124980953E+04 0.37855E-02 -0.18078E-03 2632 0.209E-02 0.203E-01
RMM: 11 -0.165124810978E+04 0.16997E-02 -0.62914E-04 2469 0.158E-02 0.710E-02
RMM: 12 -0.165124802648E+04 0.83300E-04 -0.17453E-04 2313 0.875E-03 0.483E-02
RMM: 13 -0.165124798405E+04 0.42435E-04 -0.56801E-05 1917 0.459E-03 0.210E-02
RMM: 14 -0.165124798207E+04 0.19818E-05 -0.18414E-05 1487 0.257E-03
4419 T= 1415. E= -.14737689E+04 F= -.16512480E+04 E0= -.16512592E+04 EK= 0.52494E+02 SP= 0.12E+03 SK= 0.10E+00
Information: wavefunction orthogonal band 1206 0.8679
Information: wavefunction orthogonal band 1210 0.8726
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165149371171E+04 -0.24573E+00 -0.11750E+00 2420 0.807E-01 0.590E-01
RMM: 2 -0.165155724687E+04 -0.63535E-01 -0.27169E-01 2848 0.291E-01 0.112E+00
RMM: 3 -0.165169943909E+04 -0.14219E+00 -0.53065E-02 2586 0.129E-01 0.249E+00
RMM: 4 -0.165168935144E+04 0.10088E-01 -0.28394E-02 2552 0.917E-02 0.165E+00
RMM: 5 -0.165154746977E+04 0.14188E+00 -0.12311E-02 2478 0.630E-02 0.929E-01
RMM: 6 -0.165152633378E+04 0.21136E-01 -0.70676E-03 2510 0.472E-02 0.387E-01
RMM: 7 -0.165152458587E+04 0.17479E-02 -0.32373E-03 2492 0.327E-02 0.308E-01
RMM: 8 -0.165152861285E+04 -0.40270E-02 -0.23390E-03 2525 0.265E-02 0.327E-01
RMM: 9 -0.165152495954E+04 0.36533E-02 -0.20053E-03 2588 0.226E-02 0.256E-01
RMM: 10 -0.165152286091E+04 0.20986E-02 -0.10894E-03 2521 0.198E-02 0.136E-01
RMM: 11 -0.165152256482E+04 0.29609E-03 -0.38344E-04 2427 0.131E-02 0.860E-02
RMM: 12 -0.165152235898E+04 0.20584E-03 -0.11389E-04 2287 0.693E-03 0.309E-02
RMM: 13 -0.165152234729E+04 0.11688E-04 -0.33805E-05 1659 0.349E-03 0.149E-02
RMM: 14 -0.165152234619E+04 0.10935E-05 -0.11450E-05 1382 0.202E-03
4420 T= 1409. E= -.14737923E+04 F= -.16515223E+04 E0= -.16515318E+04 EK= 0.52284E+02 SP= 0.13E+03 SK= 0.73E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165128520785E+04 0.23714E+00 -0.12232E+00 2420 0.813E-01 0.591E-01
RMM: 2 -0.165131537795E+04 -0.30170E-01 -0.28011E-01 2866 0.298E-01 0.484E-01
RMM: 3 -0.165178179117E+04 -0.46641E+00 -0.75595E-02 2532 0.152E-01 0.401E+00
RMM: 4 -0.165145383393E+04 0.32796E+00 -0.39783E-02 2498 0.112E-01 0.153E+00
RMM: 5 -0.165139335029E+04 0.60484E-01 -0.18160E-02 2480 0.795E-02 0.131E+00
RMM: 6 -0.165132107496E+04 0.72275E-01 -0.73008E-03 2504 0.473E-02 0.437E-01
RMM: 7 -0.165131705194E+04 0.40230E-02 -0.44003E-03 2515 0.377E-02 0.317E-01
RMM: 8 -0.165132364932E+04 -0.65974E-02 -0.32170E-03 2569 0.287E-02 0.449E-01
RMM: 9 -0.165131521229E+04 0.84370E-02 -0.17953E-03 2535 0.233E-02 0.173E-01
RMM: 10 -0.165131501137E+04 0.20092E-03 -0.10087E-03 2520 0.190E-02 0.140E-01
RMM: 11 -0.165131470149E+04 0.30988E-03 -0.44837E-04 2446 0.142E-02 0.657E-02
RMM: 12 -0.165131462064E+04 0.80850E-04 -0.13398E-04 2288 0.764E-03 0.358E-02
RMM: 13 -0.165131459976E+04 0.20881E-04 -0.39197E-05 1729 0.385E-03 0.168E-02
RMM: 14 -0.165131459773E+04 0.20233E-05 -0.12751E-05 1389 0.210E-03
4421 T= 1394. E= -.14737803E+04 F= -.16513146E+04 E0= -.16513236E+04 EK= 0.51708E+02 SP= 0.13E+03 SK= 0.47E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165065719390E+04 0.65741E+00 -0.13258E+00 2420 0.827E-01 0.618E-01
RMM: 2 -0.165069933010E+04 -0.42136E-01 -0.32231E-01 2895 0.310E-01 0.610E-01
RMM: 3 -0.165117615939E+04 -0.47683E+00 -0.67956E-02 2571 0.142E-01 0.376E+00
RMM: 4 -0.165079637864E+04 0.37978E+00 -0.37003E-02 2464 0.112E-01 0.164E+00
RMM: 5 -0.165075456201E+04 0.41817E-01 -0.15578E-02 2495 0.740E-02 0.107E+00
RMM: 6 -0.165069835104E+04 0.56211E-01 -0.83991E-03 2537 0.483E-02 0.395E-01
RMM: 7 -0.165069502941E+04 0.33216E-02 -0.48298E-03 2512 0.390E-02 0.342E-01
RMM: 8 -0.165069241981E+04 0.26096E-02 -0.17540E-03 2452 0.261E-02 0.205E-01
RMM: 9 -0.165069528835E+04 -0.28685E-02 -0.18355E-03 2570 0.218E-02 0.320E-01
RMM: 10 -0.165069148798E+04 0.38004E-02 -0.11219E-03 2548 0.190E-02 0.142E-01
RMM: 11 -0.165069112538E+04 0.36259E-03 -0.42972E-04 2450 0.136E-02 0.595E-02
RMM: 12 -0.165069109304E+04 0.32345E-04 -0.14147E-04 2300 0.755E-03 0.375E-02
RMM: 13 -0.165069105677E+04 0.36270E-04 -0.41274E-05 1735 0.394E-03 0.178E-02
RMM: 14 -0.165069105167E+04 0.50982E-05 -0.15035E-05 1429 0.222E-03
4422 T= 1370. E= -.14737487E+04 F= -.16506911E+04 E0= -.16506993E+04 EK= 0.50831E+02 SP= 0.13E+03 SK= 0.23E-01
Information: wavefunction orthogonal band 1209 0.8728
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165002081941E+04 0.67024E+00 -0.13791E+00 2420 0.834E-01 0.559E-01
RMM: 2 -0.165011202376E+04 -0.91204E-01 -0.35919E-01 2904 0.317E-01 0.143E+00
RMM: 3 -0.165013974823E+04 -0.27724E-01 -0.52875E-02 2613 0.130E-01 0.167E+00
RMM: 4 -0.165007995637E+04 0.59792E-01 -0.19808E-02 2524 0.835E-02 0.858E-01
RMM: 5 -0.165008959116E+04 -0.96348E-02 -0.93662E-03 2471 0.568E-02 0.896E-01
RMM: 6 -0.165007107649E+04 0.18515E-01 -0.46901E-03 2544 0.357E-02 0.469E-01
RMM: 7 -0.165005976696E+04 0.11310E-01 -0.27297E-03 2491 0.306E-02 0.283E-01
RMM: 8 -0.165006356039E+04 -0.37934E-02 -0.22291E-03 2561 0.256E-02 0.291E-01
RMM: 9 -0.165006097007E+04 0.25903E-02 -0.18074E-03 2592 0.210E-02 0.242E-01
RMM: 10 -0.165005878789E+04 0.21822E-02 -0.10820E-03 2545 0.189E-02 0.130E-01
RMM: 11 -0.165005830460E+04 0.48329E-03 -0.39676E-04 2446 0.124E-02 0.654E-02
RMM: 12 -0.165005817115E+04 0.13345E-03 -0.10162E-04 2261 0.681E-03 0.259E-02
RMM: 13 -0.165005815645E+04 0.14696E-04 -0.25950E-05 1608 0.308E-03 0.142E-02
RMM: 14 -0.165005815588E+04 0.57713E-06 -0.86635E-06 1369 0.176E-03
4423 T= 1349. E= -.14737135E+04 F= -.16500582E+04 E0= -.16500643E+04 EK= 0.50060E+02 SP= 0.13E+03 SK= 0.54E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164983975513E+04 0.21840E+00 -0.13520E+00 2421 0.808E-01 0.547E-01
RMM: 2 -0.164990840661E+04 -0.68651E-01 -0.38933E-01 2946 0.314E-01 0.106E+00
RMM: 3 -0.165000889094E+04 -0.10048E+00 -0.51508E-02 2597 0.129E-01 0.208E+00
RMM: 4 -0.164996571884E+04 0.43172E-01 -0.28015E-02 2514 0.931E-02 0.161E+00
RMM: 5 -0.164993638988E+04 0.29329E-01 -0.12697E-02 2481 0.653E-02 0.948E-01
RMM: 6 -0.164988699489E+04 0.49395E-01 -0.64268E-03 2536 0.435E-02 0.417E-01
RMM: 7 -0.164988252057E+04 0.44743E-02 -0.34029E-03 2486 0.344E-02 0.289E-01
RMM: 8 -0.164988901390E+04 -0.64933E-02 -0.29102E-03 2564 0.290E-02 0.384E-01
RMM: 9 -0.164988263969E+04 0.63742E-02 -0.21530E-03 2571 0.239E-02 0.232E-01
RMM: 10 -0.164988065602E+04 0.19837E-02 -0.10765E-03 2494 0.200E-02 0.124E-01
RMM: 11 -0.164988034657E+04 0.30945E-03 -0.35998E-04 2410 0.130E-02 0.512E-02
RMM: 12 -0.164988030923E+04 0.37339E-04 -0.88551E-05 2227 0.645E-03 0.246E-02
RMM: 13 -0.164988030447E+04 0.47598E-05 -0.29590E-05 1636 0.310E-03
4424 T= 1344. E= -.14736982E+04 F= -.16498803E+04 E0= -.16498826E+04 EK= 0.49850E+02 SP= 0.13E+03 SK= 0.13E-03
Information: wavefunction orthogonal band 1201 0.8985
Information: wavefunction orthogonal band 1210 0.8780
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165027953057E+04 -0.39922E+00 -0.12358E+00 2425 0.756E-01 0.509E-01
RMM: 2 -0.165033207360E+04 -0.52543E-01 -0.37920E-01 2959 0.301E-01 0.587E-01
RMM: 3 -0.165055798279E+04 -0.22591E+00 -0.55058E-02 2584 0.130E-01 0.248E+00
RMM: 4 -0.165052196723E+04 0.36016E-01 -0.34678E-02 2504 0.103E-01 0.278E+00
RMM: 5 -0.165041525440E+04 0.10671E+00 -0.18743E-02 2496 0.772E-02 0.123E+00
RMM: 6 -0.165032306211E+04 0.92192E-01 -0.81465E-03 2493 0.529E-02 0.343E-01
RMM: 7 -0.165032256828E+04 0.49383E-03 -0.45826E-03 2557 0.361E-02 0.323E-01
RMM: 8 -0.165032635066E+04 -0.37824E-02 -0.30201E-03 2536 0.286E-02 0.411E-01
RMM: 9 -0.165031971899E+04 0.66317E-02 -0.15907E-03 2500 0.226E-02 0.175E-01
RMM: 10 -0.165031940299E+04 0.31600E-03 -0.77052E-04 2460 0.177E-02 0.127E-01
RMM: 11 -0.165031928841E+04 0.11458E-03 -0.38139E-04 2434 0.130E-02 0.786E-02
RMM: 12 -0.165031919489E+04 0.93524E-04 -0.14553E-04 2290 0.813E-03 0.382E-02
RMM: 13 -0.165031917214E+04 0.22750E-04 -0.53309E-05 1858 0.417E-03 0.234E-02
RMM: 14 -0.165031915734E+04 0.14800E-04 -0.16892E-05 1462 0.244E-03 0.138E-02
RMM: 15 -0.165031915384E+04 0.35011E-05 -0.70146E-06 1369 0.160E-03
4425 T= 1357. E= -.14737241E+04 F= -.16503192E+04 E0= -.16503156E+04 EK= 0.50345E+02 SP= 0.13E+03 SK= 0.88E-02
Information: wavefunction orthogonal band 1202 0.8896
Information: wavefunction orthogonal band 1204 0.8885
Information: wavefunction orthogonal band 1208 0.8575
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165099539383E+04 -0.67624E+00 -0.11745E+00 2424 0.752E-01 0.538E-01
RMM: 2 -0.165104772163E+04 -0.52328E-01 -0.33902E-01 2949 0.292E-01 0.677E-01
RMM: 3 -0.165132755607E+04 -0.27983E+00 -0.54011E-02 2609 0.128E-01 0.307E+00
RMM: 4 -0.165119716580E+04 0.13039E+00 -0.34847E-02 2500 0.102E-01 0.176E+00
RMM: 5 -0.165115814762E+04 0.39018E-01 -0.20396E-02 2502 0.771E-02 0.182E+00
RMM: 6 -0.165103147049E+04 0.12668E+00 -0.11542E-02 2501 0.617E-02 0.303E-01
RMM: 7 -0.165103251390E+04 -0.10434E-02 -0.41255E-03 2548 0.370E-02 0.274E-01
RMM: 8 -0.165103211624E+04 0.39766E-03 -0.15526E-03 2448 0.239E-02 0.235E-01
RMM: 9 -0.165103430140E+04 -0.21852E-02 -0.14589E-03 2558 0.200E-02 0.269E-01
RMM: 10 -0.165103183602E+04 0.24654E-02 -0.13268E-03 2620 0.181E-02 0.194E-01
RMM: 11 -0.165103063027E+04 0.12057E-02 -0.50448E-04 2476 0.143E-02 0.695E-02
RMM: 12 -0.165103058267E+04 0.47601E-04 -0.16187E-04 2301 0.823E-03 0.525E-02
RMM: 13 -0.165103050855E+04 0.74120E-04 -0.56972E-05 1946 0.460E-03 0.224E-02
RMM: 14 -0.165103050356E+04 0.49907E-05 -0.19562E-05 1502 0.260E-03
4426 T= 1381. E= -.14737661E+04 F= -.16510305E+04 E0= -.16510196E+04 EK= 0.51217E+02 SP= 0.13E+03 SK= 0.28E-01
Information: wavefunction orthogonal band 1205 0.8988
Information: wavefunction orthogonal band 1210 0.8930
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165136874855E+04 -0.33824E+00 -0.11629E+00 2420 0.781E-01 0.606E-01
RMM: 2 -0.165140967635E+04 -0.40928E-01 -0.29697E-01 2912 0.290E-01 0.529E-01
RMM: 3 -0.165197363201E+04 -0.56396E+00 -0.69610E-02 2566 0.140E-01 0.373E+00
RMM: 4 -0.165165337529E+04 0.32026E+00 -0.44000E-02 2467 0.117E-01 0.251E+00
RMM: 5 -0.165151960270E+04 0.13377E+00 -0.23587E-02 2522 0.851E-02 0.186E+00
RMM: 6 -0.165140329297E+04 0.11631E+00 -0.14205E-02 2504 0.673E-02 0.472E-01
RMM: 7 -0.165140404324E+04 -0.75027E-03 -0.59064E-03 2522 0.430E-02 0.386E-01
RMM: 8 -0.165140966483E+04 -0.56216E-02 -0.34038E-03 2516 0.302E-02 0.451E-01
RMM: 9 -0.165140048012E+04 0.91847E-02 -0.18605E-03 2499 0.241E-02 0.206E-01
RMM: 10 -0.165139988991E+04 0.59021E-03 -0.10346E-03 2483 0.198E-02 0.179E-01
RMM: 11 -0.165139956994E+04 0.31997E-03 -0.61322E-04 2469 0.160E-02 0.109E-01
RMM: 12 -0.165139935344E+04 0.21650E-03 -0.25360E-04 2353 0.107E-02 0.525E-02
RMM: 13 -0.165139931434E+04 0.39096E-04 -0.87297E-05 2249 0.562E-03 0.370E-02
RMM: 14 -0.165139928253E+04 0.31819E-04 -0.33949E-05 1674 0.343E-03 0.192E-02
RMM: 15 -0.165139927510E+04 0.74253E-05 -0.13135E-05 1385 0.224E-03
4427 T= 1398. E= -.14737992E+04 F= -.16513993E+04 E0= -.16513810E+04 EK= 0.51859E+02 SP= 0.13E+03 SK= 0.52E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165090315214E+04 0.49613E+00 -0.12382E+00 2420 0.808E-01 0.615E-01
RMM: 2 -0.165109775411E+04 -0.19460E+00 -0.30818E-01 2859 0.302E-01 0.221E+00
RMM: 3 -0.165100282284E+04 0.94931E-01 -0.54140E-02 2588 0.132E-01 0.168E+00
RMM: 4 -0.165124680410E+04 -0.24398E+00 -0.47214E-02 2563 0.107E-01 0.227E+00
RMM: 5 -0.165105225223E+04 0.19455E+00 -0.26801E-02 2524 0.842E-02 0.185E+00
RMM: 6 -0.165093583842E+04 0.11641E+00 -0.12924E-02 2508 0.648E-02 0.324E-01
RMM: 7 -0.165093743099E+04 -0.15926E-02 -0.55313E-03 2556 0.404E-02 0.332E-01
RMM: 8 -0.165093545821E+04 0.19728E-02 -0.19101E-03 2442 0.269E-02 0.205E-01
RMM: 9 -0.165094026777E+04 -0.48096E-02 -0.20090E-03 2577 0.237E-02 0.320E-01
RMM: 10 -0.165093653711E+04 0.37307E-02 -0.16760E-03 2622 0.204E-02 0.237E-01
RMM: 11 -0.165093483478E+04 0.17023E-02 -0.58106E-04 2465 0.150E-02 0.687E-02
RMM: 12 -0.165093481223E+04 0.22549E-04 -0.18158E-04 2315 0.818E-03 0.643E-02
RMM: 13 -0.165093466116E+04 0.15107E-03 -0.63552E-05 2057 0.495E-03 0.209E-02
RMM: 14 -0.165093465408E+04 0.70858E-05 -0.23356E-05 1558 0.292E-03
4428 T= 1396. E= -.14738023E+04 F= -.16509347E+04 E0= -.16509095E+04 EK= 0.51786E+02 SP= 0.13E+03 SK= 0.81E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164954774574E+04 0.13869E+01 -0.13432E+00 2422 0.832E-01 0.654E-01
RMM: 2 -0.164965279808E+04 -0.10505E+00 -0.33867E-01 2887 0.317E-01 0.126E+00
RMM: 3 -0.164977635091E+04 -0.12355E+00 -0.59046E-02 2594 0.135E-01 0.268E+00
RMM: 4 -0.164998426621E+04 -0.20792E+00 -0.56838E-02 2505 0.124E-01 0.329E+00
RMM: 5 -0.164983910541E+04 0.14516E+00 -0.47047E-02 2580 0.108E-01 0.208E+00
RMM: 6 -0.164958769761E+04 0.25141E+00 -0.18599E-02 2498 0.786E-02 0.433E-01
RMM: 7 -0.164959021546E+04 -0.25178E-02 -0.86938E-03 2566 0.475E-02 0.427E-01
RMM: 8 -0.164959019383E+04 0.21622E-04 -0.46391E-03 2507 0.354E-02 0.502E-01
RMM: 9 -0.164958319231E+04 0.70015E-02 -0.22545E-03 2479 0.285E-02 0.189E-01
RMM: 10 -0.164958274540E+04 0.44691E-03 -0.10249E-03 2453 0.204E-02 0.146E-01
RMM: 11 -0.164958248870E+04 0.25669E-03 -0.44611E-04 2425 0.144E-02 0.843E-02
RMM: 12 -0.164958237797E+04 0.11074E-03 -0.16911E-04 2312 0.868E-03 0.462E-02
RMM: 13 -0.164958233947E+04 0.38495E-04 -0.57038E-05 1930 0.469E-03 0.224E-02
RMM: 14 -0.164958233468E+04 0.47875E-05 -0.23436E-05 1574 0.267E-03
4429 T= 1373. E= -.14737686E+04 F= -.16495823E+04 E0= -.16495529E+04 EK= 0.50947E+02 SP= 0.12E+03 SK= 0.12E+00
Information: wavefunction orthogonal band 1198 0.8965
Information: wavefunction orthogonal band 1207 0.8684
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164778415552E+04 0.17982E+01 -0.14403E+00 2421 0.858E-01 0.608E-01
RMM: 2 -0.164804421588E+04 -0.26006E+00 -0.37101E-01 2867 0.331E-01 0.265E+00
RMM: 3 -0.164787487506E+04 0.16934E+00 -0.60608E-02 2577 0.141E-01 0.138E+00
RMM: 4 -0.164836236892E+04 -0.48749E+00 -0.53703E-02 2587 0.111E-01 0.333E+00
RMM: 5 -0.164790004836E+04 0.46232E+00 -0.38865E-02 2549 0.104E-01 0.156E+00
RMM: 6 -0.164782388540E+04 0.76163E-01 -0.15403E-02 2485 0.731E-02 0.380E-01
RMM: 7 -0.164783432108E+04 -0.10436E-01 -0.75384E-03 2547 0.450E-02 0.471E-01
RMM: 8 -0.164783238146E+04 0.19396E-02 -0.52767E-03 2563 0.358E-02 0.560E-01
RMM: 9 -0.164782222666E+04 0.10155E-01 -0.29998E-03 2522 0.319E-02 0.185E-01
RMM: 10 -0.164782174375E+04 0.48291E-03 -0.11671E-03 2474 0.211E-02 0.140E-01
RMM: 11 -0.164782119077E+04 0.55298E-03 -0.43589E-04 2423 0.135E-02 0.777E-02
RMM: 12 -0.164782112039E+04 0.70380E-04 -0.14373E-04 2314 0.781E-03 0.442E-02
RMM: 13 -0.164782107179E+04 0.48595E-04 -0.53435E-05 1879 0.424E-03 0.214E-02
RMM: 14 -0.164782107205E+04 -0.25889E-06 -0.21200E-05 1517 0.259E-03
4430 T= 1343. E= -.14737101E+04 F= -.16478211E+04 E0= -.16477898E+04 EK= 0.49819E+02 SP= 0.12E+03 SK= 0.18E+00
Information: wavefunction orthogonal band 1210 0.8761
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164646786235E+04 0.13532E+01 -0.14693E+00 2421 0.865E-01 0.572E-01
RMM: 2 -0.164697612653E+04 -0.50826E+00 -0.40271E-01 2873 0.334E-01 0.396E+00
RMM: 3 -0.164653278232E+04 0.44334E+00 -0.66676E-02 2535 0.150E-01 0.106E+00
RMM: 4 -0.164692785055E+04 -0.39507E+00 -0.51099E-02 2609 0.109E-01 0.289E+00
RMM: 5 -0.164659111355E+04 0.33674E+00 -0.36608E-02 2530 0.982E-02 0.151E+00
RMM: 6 -0.164650948950E+04 0.81624E-01 -0.13523E-02 2475 0.696E-02 0.415E-01
RMM: 7 -0.164651394435E+04 -0.44548E-02 -0.77004E-03 2551 0.444E-02 0.431E-01
RMM: 8 -0.164652400432E+04 -0.10060E-01 -0.58806E-03 2577 0.391E-02 0.545E-01
RMM: 9 -0.164650810115E+04 0.15903E-01 -0.33543E-03 2542 0.311E-02 0.221E-01
RMM: 10 -0.164650698908E+04 0.11121E-02 -0.15943E-03 2490 0.244E-02 0.138E-01
RMM: 11 -0.164650670436E+04 0.28472E-03 -0.54058E-04 2422 0.152E-02 0.974E-02
RMM: 12 -0.164650649098E+04 0.21337E-03 -0.17986E-04 2335 0.843E-03 0.490E-02
RMM: 13 -0.164650640054E+04 0.90442E-04 -0.65863E-05 2048 0.482E-03 0.286E-02
RMM: 14 -0.164650638702E+04 0.13521E-04 -0.24891E-05 1597 0.303E-03 0.155E-02
RMM: 15 -0.164650638386E+04 0.31606E-05 -0.10418E-05 1381 0.199E-03
4431 T= 1327. E= -.14736736E+04 F= -.16465064E+04 E0= -.16464733E+04 EK= 0.49234E+02 SP= 0.12E+03 SK= 0.27E+00
Information: wavefunction orthogonal band 1208 0.8892
Information: wavefunction orthogonal band 1209 0.8529
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164621950929E+04 0.28688E+00 -0.12381E+00 2420 0.792E-01 0.530E-01
RMM: 2 -0.164657612915E+04 -0.35662E+00 -0.35650E-01 2890 0.307E-01 0.332E+00
RMM: 3 -0.164626711817E+04 0.30901E+00 -0.53497E-02 2561 0.134E-01 0.855E-01
RMM: 4 -0.164642888026E+04 -0.16176E+00 -0.40203E-02 2613 0.990E-02 0.173E+00
RMM: 5 -0.164641080784E+04 0.18072E-01 -0.22993E-02 2516 0.767E-02 0.198E+00
RMM: 6 -0.164625548792E+04 0.15532E+00 -0.12947E-02 2508 0.639E-02 0.332E-01
RMM: 7 -0.164625817844E+04 -0.26905E-02 -0.65922E-03 2574 0.427E-02 0.332E-01
RMM: 8 -0.164625489601E+04 0.32824E-02 -0.21719E-03 2433 0.298E-02 0.207E-01
RMM: 9 -0.164625851608E+04 -0.36201E-02 -0.18474E-03 2534 0.234E-02 0.267E-01
RMM: 10 -0.164625532507E+04 0.31910E-02 -0.12459E-03 2544 0.182E-02 0.191E-01
RMM: 11 -0.164625417193E+04 0.11531E-02 -0.46840E-04 2446 0.138E-02 0.779E-02
RMM: 12 -0.164625406340E+04 0.10853E-03 -0.15138E-04 2325 0.745E-03 0.444E-02
RMM: 13 -0.164625398095E+04 0.82456E-04 -0.51275E-05 1889 0.422E-03 0.256E-02
RMM: 14 -0.164625396915E+04 0.11796E-04 -0.19346E-05 1513 0.278E-03 0.148E-02
RMM: 15 -0.164625396728E+04 0.18737E-05 -0.86073E-06 1372 0.186E-03
4432 T= 1342. E= -.14736923E+04 F= -.16462540E+04 E0= -.16462183E+04 EK= 0.49797E+02 SP= 0.12E+03 SK= 0.37E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164685620891E+04 -0.60224E+00 -0.11333E+00 2420 0.748E-01 0.525E-01
RMM: 2 -0.164708227340E+04 -0.22606E+00 -0.33815E-01 2914 0.294E-01 0.252E+00
RMM: 3 -0.164691404523E+04 0.16823E+00 -0.48032E-02 2603 0.125E-01 0.109E+00
RMM: 4 -0.164716262593E+04 -0.24858E+00 -0.42873E-02 2536 0.105E-01 0.251E+00
RMM: 5 -0.164701386362E+04 0.14876E+00 -0.24992E-02 2531 0.819E-02 0.143E+00
RMM: 6 -0.164689112837E+04 0.12274E+00 -0.94177E-03 2487 0.576E-02 0.299E-01
RMM: 7 -0.164689393261E+04 -0.28042E-02 -0.53158E-03 2562 0.381E-02 0.362E-01
RMM: 8 -0.164689888557E+04 -0.49530E-02 -0.36001E-03 2550 0.308E-02 0.458E-01
RMM: 9 -0.164689131411E+04 0.75715E-02 -0.23242E-03 2527 0.262E-02 0.230E-01
RMM: 10 -0.164688997835E+04 0.13358E-02 -0.10215E-03 2481 0.196E-02 0.142E-01
RMM: 11 -0.164688967246E+04 0.30590E-03 -0.38541E-04 2414 0.130E-02 0.759E-02
RMM: 12 -0.164688954923E+04 0.12323E-03 -0.11645E-04 2280 0.728E-03 0.316E-02
RMM: 13 -0.164688953329E+04 0.15938E-04 -0.44006E-05 1755 0.372E-03 0.183E-02
RMM: 14 -0.164688952920E+04 0.40864E-05 -0.13229E-05 1405 0.225E-03
4433 T= 1384. E= -.14737531E+04 F= -.16468895E+04 E0= -.16468510E+04 EK= 0.51356E+02 SP= 0.12E+03 SK= 0.47E+00
Information: wavefunction orthogonal band 1206 0.8930
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164763325181E+04 -0.74372E+00 -0.13161E+00 2420 0.832E-01 0.646E-01
RMM: 2 -0.164776680425E+04 -0.13355E+00 -0.32987E-01 2881 0.312E-01 0.183E+00
RMM: 3 -0.164777325900E+04 -0.64548E-02 -0.53672E-02 2598 0.131E-01 0.205E+00
RMM: 4 -0.164814871484E+04 -0.37546E+00 -0.58978E-02 2519 0.123E-01 0.336E+00
RMM: 5 -0.164775816559E+04 0.39055E+00 -0.29074E-02 2511 0.932E-02 0.121E+00
RMM: 6 -0.164767026315E+04 0.87902E-01 -0.10948E-02 2488 0.611E-02 0.402E-01
RMM: 7 -0.164767007318E+04 0.18998E-03 -0.59715E-03 2525 0.423E-02 0.397E-01
RMM: 8 -0.164767392024E+04 -0.38471E-02 -0.32920E-03 2503 0.327E-02 0.384E-01
RMM: 9 -0.164766921888E+04 0.47014E-02 -0.20976E-03 2520 0.239E-02 0.266E-01
RMM: 10 -0.164766701260E+04 0.22063E-02 -0.13597E-03 2513 0.218E-02 0.175E-01
RMM: 11 -0.164766674988E+04 0.26273E-03 -0.60055E-04 2459 0.158E-02 0.110E-01
RMM: 12 -0.164766650104E+04 0.24883E-03 -0.22693E-04 2363 0.961E-03 0.516E-02
RMM: 13 -0.164766642034E+04 0.80706E-04 -0.67738E-05 2094 0.507E-03 0.324E-02
RMM: 14 -0.164766639103E+04 0.29305E-04 -0.25982E-05 1599 0.318E-03 0.131E-02
RMM: 15 -0.164766639023E+04 0.80177E-06 -0.96837E-06 1381 0.194E-03
4434 T= 1434. E= -.14737943E+04 F= -.16476664E+04 E0= -.16476256E+04 EK= 0.53209E+02 SP= 0.12E+03 SK= 0.54E+00
Information: wavefunction orthogonal band 1209 0.8704
Information: wavefunction orthogonal band 1210 0.8971
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164799175447E+04 -0.32536E+00 -0.15243E+00 2420 0.901E-01 0.714E-01
RMM: 2 -0.164805091327E+04 -0.59159E-01 -0.34980E-01 2863 0.334E-01 0.776E-01
RMM: 3 -0.164858402288E+04 -0.53311E+00 -0.83444E-02 2557 0.155E-01 0.345E+00
RMM: 4 -0.164839843262E+04 0.18559E+00 -0.48332E-02 2467 0.125E-01 0.363E+00
RMM: 5 -0.164806717886E+04 0.33125E+00 -0.18689E-02 2505 0.826E-02 0.988E-01
RMM: 6 -0.164803770455E+04 0.29474E-01 -0.10980E-02 2503 0.592E-02 0.589E-01
RMM: 7 -0.164803289940E+04 0.48052E-02 -0.57832E-03 2496 0.433E-02 0.411E-01
RMM: 8 -0.164804009109E+04 -0.71917E-02 -0.40329E-03 2548 0.331E-02 0.491E-01
RMM: 9 -0.164803016614E+04 0.99249E-02 -0.25115E-03 2532 0.266E-02 0.271E-01
RMM: 10 -0.164802863083E+04 0.15353E-02 -0.15568E-03 2516 0.241E-02 0.200E-01
RMM: 11 -0.164802827302E+04 0.35781E-03 -0.79166E-04 2470 0.185E-02 0.112E-01
RMM: 12 -0.164802814481E+04 0.12821E-03 -0.34255E-04 2442 0.118E-02 0.735E-02
RMM: 13 -0.164802803124E+04 0.11357E-03 -0.98966E-05 2285 0.654E-03 0.445E-02
RMM: 14 -0.164802797004E+04 0.61201E-04 -0.36338E-05 1686 0.360E-03 0.230E-02
RMM: 15 -0.164802796365E+04 0.63870E-05 -0.14751E-05 1403 0.246E-03
4435 T= 1476. E= -.14738009E+04 F= -.16480280E+04 E0= -.16479861E+04 EK= 0.54775E+02 SP= 0.12E+03 SK= 0.58E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164786747109E+04 0.16050E+00 -0.16093E+00 2420 0.921E-01 0.719E-01
RMM: 2 -0.164802392784E+04 -0.15646E+00 -0.37585E-01 2856 0.347E-01 0.192E+00
RMM: 3 -0.164806065573E+04 -0.36728E-01 -0.67128E-02 2603 0.145E-01 0.248E+00
RMM: 4 -0.164868462046E+04 -0.62396E+00 -0.65228E-02 2541 0.127E-01 0.389E+00
RMM: 5 -0.164794398664E+04 0.74063E+00 -0.35780E-02 2513 0.104E-01 0.100E+00
RMM: 6 -0.164791475232E+04 0.29234E-01 -0.12444E-02 2503 0.644E-02 0.523E-01
RMM: 7 -0.164791208276E+04 0.26696E-02 -0.61788E-03 2527 0.437E-02 0.430E-01
RMM: 8 -0.164791070696E+04 0.13758E-02 -0.33738E-03 2489 0.340E-02 0.326E-01
RMM: 9 -0.164791296485E+04 -0.22579E-02 -0.29849E-03 2587 0.274E-02 0.363E-01
RMM: 10 -0.164790865825E+04 0.43066E-02 -0.21523E-03 2560 0.253E-02 0.251E-01
RMM: 11 -0.164790699548E+04 0.16628E-02 -0.82966E-04 2470 0.183E-02 0.108E-01
RMM: 12 -0.164790676267E+04 0.23281E-03 -0.24757E-04 2338 0.105E-02 0.494E-02
RMM: 13 -0.164790672695E+04 0.35726E-04 -0.79742E-05 2196 0.557E-03 0.274E-02
RMM: 14 -0.164790671619E+04 0.10752E-04 -0.30861E-05 1656 0.318E-03 0.223E-02
RMM: 15 -0.164790670646E+04 0.97279E-05 -0.12965E-05 1400 0.223E-03
4436 T= 1507. E= -.14737938E+04 F= -.16479067E+04 E0= -.16478643E+04 EK= 0.55923E+02 SP= 0.12E+03 SK= 0.58E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164744035410E+04 0.46636E+00 -0.15956E+00 2420 0.908E-01 0.698E-01
RMM: 2 -0.164767504319E+04 -0.23469E+00 -0.40484E-01 2859 0.348E-01 0.237E+00
RMM: 3 -0.164758358273E+04 0.91460E-01 -0.69639E-02 2598 0.149E-01 0.212E+00
RMM: 4 -0.164780587227E+04 -0.22229E+00 -0.62139E-02 2579 0.123E-01 0.233E+00
RMM: 5 -0.164770838667E+04 0.97486E-01 -0.36664E-02 2532 0.970E-02 0.240E+00
RMM: 6 -0.164748737487E+04 0.22101E+00 -0.18464E-02 2521 0.763E-02 0.485E-01
RMM: 7 -0.164748519432E+04 0.21805E-02 -0.76612E-03 2532 0.491E-02 0.368E-01
RMM: 8 -0.164748802353E+04 -0.28292E-02 -0.31782E-03 2470 0.337E-02 0.381E-01
RMM: 9 -0.164748810389E+04 -0.80357E-04 -0.29145E-03 2572 0.275E-02 0.349E-01
RMM: 10 -0.164748441347E+04 0.36904E-02 -0.21593E-03 2570 0.249E-02 0.257E-01
RMM: 11 -0.164748276659E+04 0.16469E-02 -0.87635E-04 2477 0.186E-02 0.118E-01
RMM: 12 -0.164748250234E+04 0.26426E-03 -0.30218E-04 2387 0.115E-02 0.740E-02
RMM: 13 -0.164748239716E+04 0.10517E-03 -0.10753E-04 2320 0.648E-03 0.383E-02
RMM: 14 -0.164748234981E+04 0.47357E-04 -0.34784E-05 1667 0.362E-03 0.211E-02
RMM: 15 -0.164748234281E+04 0.69976E-05 -0.15526E-05 1416 0.246E-03
4437 T= 1531. E= -.14737847E+04 F= -.16474823E+04 E0= -.16474376E+04 EK= 0.56787E+02 SP= 0.12E+03 SK= 0.57E+00
Information: wavefunction orthogonal band 1208 0.8963
Information: wavefunction orthogonal band 1210 0.8356
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164689000309E+04 0.59235E+00 -0.16441E+00 2420 0.916E-01 0.636E-01
RMM: 2 -0.164696347987E+04 -0.73477E-01 -0.41749E-01 2891 0.349E-01 0.108E+00
RMM: 3 -0.164726538181E+04 -0.30190E+00 -0.71595E-02 2594 0.150E-01 0.358E+00
RMM: 4 -0.164727805182E+04 -0.12670E-01 -0.47499E-02 2502 0.121E-01 0.294E+00
RMM: 5 -0.164696902672E+04 0.30903E+00 -0.19281E-02 2483 0.839E-02 0.784E-01
RMM: 6 -0.164694650593E+04 0.22521E-01 -0.10478E-02 2536 0.557E-02 0.569E-01
RMM: 7 -0.164693701175E+04 0.94942E-02 -0.55103E-03 2486 0.422E-02 0.388E-01
RMM: 8 -0.164693544831E+04 0.15634E-02 -0.22354E-03 2443 0.306E-02 0.279E-01
RMM: 9 -0.164694160935E+04 -0.61610E-02 -0.24833E-03 2572 0.270E-02 0.390E-01
RMM: 10 -0.164693638499E+04 0.52244E-02 -0.21417E-03 2608 0.237E-02 0.272E-01
RMM: 11 -0.164693422197E+04 0.21630E-02 -0.99787E-04 2503 0.190E-02 0.100E-01
RMM: 12 -0.164693408571E+04 0.13625E-03 -0.29998E-04 2414 0.112E-02 0.789E-02
RMM: 13 -0.164693389256E+04 0.19315E-03 -0.93785E-05 2268 0.593E-03 0.330E-02
RMM: 14 -0.164693386757E+04 0.24989E-04 -0.30473E-05 1633 0.339E-03 0.195E-02
RMM: 15 -0.164693386619E+04 0.13776E-05 -0.14131E-05 1424 0.229E-03
4438 T= 1550. E= -.14737730E+04 F= -.16469339E+04 E0= -.16468851E+04 EK= 0.57518E+02 SP= 0.12E+03 SK= 0.53E+00
Information: wavefunction orthogonal band 1199 0.8823
Information: wavefunction orthogonal band 1206 0.8895
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164641368951E+04 0.52018E+00 -0.17328E+00 2420 0.954E-01 0.696E-01
RMM: 2 -0.164660499305E+04 -0.19130E+00 -0.42956E-01 2889 0.354E-01 0.204E+00
RMM: 3 -0.164655758006E+04 0.47413E-01 -0.68330E-02 2601 0.148E-01 0.198E+00
RMM: 4 -0.164723286827E+04 -0.67529E+00 -0.72957E-02 2568 0.132E-01 0.449E+00
RMM: 5 -0.164657101314E+04 0.66186E+00 -0.44498E-02 2529 0.114E-01 0.161E+00
RMM: 6 -0.164646004163E+04 0.11097E+00 -0.16789E-02 2486 0.783E-02 0.436E-01
RMM: 7 -0.164646452411E+04 -0.44825E-02 -0.93778E-03 2577 0.497E-02 0.450E-01
RMM: 8 -0.164645843954E+04 0.60846E-02 -0.35739E-03 2469 0.359E-02 0.252E-01
RMM: 9 -0.164645972263E+04 -0.12831E-02 -0.22462E-03 2506 0.276E-02 0.265E-01
RMM: 10 -0.164646065581E+04 -0.93318E-03 -0.18395E-03 2554 0.223E-02 0.270E-01
RMM: 11 -0.164645759001E+04 0.30658E-02 -0.91880E-04 2527 0.168E-02 0.127E-01
RMM: 12 -0.164645695044E+04 0.63958E-03 -0.27144E-04 2396 0.103E-02 0.588E-02
RMM: 13 -0.164645686586E+04 0.84574E-04 -0.79417E-05 2185 0.563E-03 0.291E-02
RMM: 14 -0.164645685749E+04 0.83771E-05 -0.31749E-05 1641 0.328E-03
4439 T= 1571. E= -.14737691E+04 F= -.16464569E+04 E0= -.16464059E+04 EK= 0.58281E+02 SP= 0.11E+03 SK= 0.49E+00
Information: wavefunction orthogonal band 1208 0.8927
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164613731895E+04 0.31955E+00 -0.16699E+00 2421 0.943E-01 0.734E-01
RMM: 2 -0.164628239936E+04 -0.14508E+00 -0.40308E-01 2871 0.345E-01 0.141E+00
RMM: 3 -0.164637648240E+04 -0.94083E-01 -0.75605E-02 2576 0.152E-01 0.214E+00
RMM: 4 -0.164641302252E+04 -0.36540E-01 -0.60449E-02 2494 0.134E-01 0.339E+00
RMM: 5 -0.164664925317E+04 -0.23623E+00 -0.43169E-02 2520 0.111E-01 0.350E+00
RMM: 6 -0.164618163054E+04 0.46762E+00 -0.22005E-02 2501 0.883E-02 0.466E-01
RMM: 7 -0.164618137060E+04 0.25995E-03 -0.72917E-03 2499 0.543E-02 0.413E-01
RMM: 8 -0.164618800761E+04 -0.66370E-02 -0.47677E-03 2553 0.366E-02 0.422E-01
RMM: 9 -0.164618108831E+04 0.69193E-02 -0.29287E-03 2529 0.284E-02 0.286E-01
RMM: 10 -0.164617881556E+04 0.22728E-02 -0.16956E-03 2494 0.255E-02 0.187E-01
RMM: 11 -0.164617834315E+04 0.47241E-03 -0.74260E-04 2447 0.182E-02 0.990E-02
RMM: 12 -0.164617817799E+04 0.16516E-03 -0.24220E-04 2355 0.105E-02 0.533E-02
RMM: 13 -0.164617814348E+04 0.34509E-04 -0.77490E-05 2231 0.562E-03 0.325E-02
RMM: 14 -0.164617812544E+04 0.18040E-04 -0.36995E-05 1684 0.344E-03 0.239E-02
RMM: 15 -0.164617811296E+04 0.12484E-04 -0.15981E-05 1424 0.242E-03 0.140E-02
RMM: 16 -0.164617810692E+04 0.60374E-05 -0.62424E-06 1375 0.156E-03
4440 T= 1595. E= -.14737749E+04 F= -.16461781E+04 E0= -.16461310E+04 EK= 0.59182E+02 SP= 0.11E+03 SK= 0.43E+00
Information: wavefunction orthogonal band 1210 0.8676
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164597944314E+04 0.19867E+00 -0.16684E+00 2422 0.932E-01 0.726E-01
RMM: 2 -0.164603040016E+04 -0.50957E-01 -0.41093E-01 2896 0.343E-01 0.565E-01
RMM: 3 -0.164688931097E+04 -0.85891E+00 -0.10171E-01 2575 0.165E-01 0.397E+00
RMM: 4 -0.164623017350E+04 0.65914E+00 -0.67064E-02 2477 0.143E-01 0.280E+00
RMM: 5 -0.164629998224E+04 -0.69809E-01 -0.34435E-02 2513 0.105E-01 0.297E+00
RMM: 6 -0.164602949364E+04 0.27049E+00 -0.18870E-02 2500 0.785E-02 0.539E-01
RMM: 7 -0.164603400348E+04 -0.45098E-02 -0.91170E-03 2533 0.549E-02 0.528E-01
RMM: 8 -0.164603210810E+04 0.18954E-02 -0.51184E-03 2527 0.380E-02 0.413E-01
RMM: 9 -0.164602416131E+04 0.79468E-02 -0.25440E-03 2495 0.276E-02 0.266E-01
RMM: 10 -0.164602299833E+04 0.11630E-02 -0.16386E-03 2498 0.245E-02 0.203E-01
RMM: 11 -0.164602245515E+04 0.54318E-03 -0.80115E-04 2467 0.185E-02 0.112E-01
RMM: 12 -0.164602223212E+04 0.22302E-03 -0.30534E-04 2411 0.113E-02 0.781E-02
RMM: 13 -0.164602209185E+04 0.14028E-03 -0.89023E-05 2266 0.643E-03 0.248E-02
RMM: 14 -0.164602208261E+04 0.92353E-05 -0.31350E-05 1627 0.317E-03
4441 T= 1621. E= -.14737931E+04 F= -.16460221E+04 E0= -.16459841E+04 EK= 0.60118E+02 SP= 0.11E+03 SK= 0.35E+00
Information: wavefunction orthogonal band 1201 0.8844
Information: wavefunction orthogonal band 1209 0.8631
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164581684763E+04 0.20524E+00 -0.17193E+00 2420 0.956E-01 0.758E-01
RMM: 2 -0.164586358551E+04 -0.46738E-01 -0.40316E-01 2872 0.347E-01 0.640E-01
RMM: 3 -0.164694217600E+04 -0.10786E+01 -0.11040E-01 2550 0.178E-01 0.567E+00
RMM: 4 -0.164599812414E+04 0.94405E+00 -0.64292E-02 2466 0.146E-01 0.183E+00
RMM: 5 -0.164595134914E+04 0.46775E-01 -0.25327E-02 2512 0.962E-02 0.143E+00
RMM: 6 -0.164586833004E+04 0.83019E-01 -0.10039E-02 2497 0.547E-02 0.640E-01
RMM: 7 -0.164586881047E+04 -0.48042E-03 -0.84537E-03 2552 0.492E-02 0.506E-01
RMM: 8 -0.164587214510E+04 -0.33346E-02 -0.59981E-03 2573 0.389E-02 0.536E-01
RMM: 9 -0.164586040918E+04 0.11736E-01 -0.35655E-03 2542 0.333E-02 0.282E-01
RMM: 10 -0.164585936573E+04 0.10435E-02 -0.19556E-03 2502 0.265E-02 0.238E-01
RMM: 11 -0.164585862883E+04 0.73690E-03 -0.95476E-04 2471 0.201E-02 0.120E-01
RMM: 12 -0.164585845552E+04 0.17331E-03 -0.35438E-04 2422 0.123E-02 0.835E-02
RMM: 13 -0.164585825735E+04 0.19816E-03 -0.11070E-04 2295 0.687E-03 0.387E-02
RMM: 14 -0.164585822352E+04 0.33831E-04 -0.33994E-05 1651 0.352E-03 0.202E-02
RMM: 15 -0.164585821887E+04 0.46484E-05 -0.12281E-05 1384 0.220E-03
4442 T= 1643. E= -.14737841E+04 F= -.16458582E+04 E0= -.16458324E+04 EK= 0.60970E+02 SP= 0.11E+03 SK= 0.27E+00
Information: wavefunction orthogonal band 1208 0.8897
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164575869796E+04 0.99526E-01 -0.18275E+00 2420 0.986E-01 0.746E-01
RMM: 2 -0.164587089233E+04 -0.11219E+00 -0.42662E-01 2866 0.360E-01 0.167E+00
RMM: 3 -0.164601743952E+04 -0.14655E+00 -0.76348E-02 2586 0.155E-01 0.276E+00
RMM: 4 -0.164613735615E+04 -0.11992E+00 -0.43093E-02 2489 0.117E-01 0.286E+00
RMM: 5 -0.164581770390E+04 0.31965E+00 -0.17276E-02 2464 0.799E-02 0.655E-01
RMM: 6 -0.164581988043E+04 -0.21765E-02 -0.10553E-02 2501 0.582E-02 0.604E-01
RMM: 7 -0.164580771155E+04 0.12169E-01 -0.56628E-03 2508 0.419E-02 0.463E-01
RMM: 8 -0.164581318498E+04 -0.54734E-02 -0.39129E-03 2531 0.341E-02 0.429E-01
RMM: 9 -0.164580742233E+04 0.57627E-02 -0.32649E-03 2589 0.290E-02 0.345E-01
RMM: 10 -0.164580333882E+04 0.40835E-02 -0.17878E-03 2528 0.248E-02 0.157E-01
RMM: 11 -0.164580282226E+04 0.51656E-03 -0.63885E-04 2454 0.161E-02 0.996E-02
RMM: 12 -0.164580266348E+04 0.15878E-03 -0.21186E-04 2350 0.954E-03 0.606E-02
RMM: 13 -0.164580257462E+04 0.88855E-04 -0.76683E-05 2188 0.538E-03 0.317E-02
RMM: 14 -0.164580256696E+04 0.76630E-05 -0.28505E-05 1625 0.314E-03
4443 T= 1666. E= -.14737759E+04 F= -.16458026E+04 E0= -.16457894E+04 EK= 0.61799E+02 SP= 0.11E+03 SK= 0.19E+00
Information: wavefunction orthogonal band 1203 0.8788
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164594206600E+04 -0.13949E+00 -0.17809E+00 2421 0.985E-01 0.764E-01
RMM: 2 -0.164615911867E+04 -0.21705E+00 -0.41556E-01 2852 0.357E-01 0.271E+00
RMM: 3 -0.164609747083E+04 0.61648E-01 -0.77215E-02 2565 0.158E-01 0.197E+00
RMM: 4 -0.164638059938E+04 -0.28313E+00 -0.68004E-02 2585 0.127E-01 0.252E+00
RMM: 5 -0.164613665031E+04 0.24395E+00 -0.36012E-02 2521 0.978E-02 0.173E+00
RMM: 6 -0.164599722458E+04 0.13943E+00 -0.18243E-02 2515 0.731E-02 0.634E-01
RMM: 7 -0.164598813132E+04 0.90933E-02 -0.86238E-03 2545 0.506E-02 0.388E-01
RMM: 8 -0.164600095317E+04 -0.12822E-01 -0.71439E-03 2582 0.426E-02 0.675E-01
RMM: 9 -0.164598524811E+04 0.15705E-01 -0.43485E-03 2544 0.363E-02 0.234E-01
RMM: 10 -0.164598531302E+04 -0.64912E-04 -0.18148E-03 2476 0.260E-02 0.208E-01
RMM: 11 -0.164598473544E+04 0.57758E-03 -0.10554E-03 2486 0.188E-02 0.140E-01
RMM: 12 -0.164598382386E+04 0.91158E-03 -0.33480E-04 2421 0.121E-02 0.518E-02
RMM: 13 -0.164598377410E+04 0.49767E-04 -0.86045E-05 2202 0.612E-03 0.335E-02
RMM: 14 -0.164598376237E+04 0.11727E-04 -0.32324E-05 1639 0.351E-03 0.187E-02
RMM: 15 -0.164598376047E+04 0.18986E-05 -0.14114E-05 1414 0.236E-03
4444 T= 1690. E= -.14737891E+04 F= -.16459838E+04 E0= -.16459815E+04 EK= 0.62685E+02 SP= 0.11E+03 SK= 0.11E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164623575995E+04 -0.25200E+00 -0.17733E+00 2420 0.989E-01 0.750E-01
RMM: 2 -0.164634608655E+04 -0.11033E+00 -0.41995E-01 2877 0.354E-01 0.158E+00
RMM: 3 -0.164651099080E+04 -0.16490E+00 -0.75864E-02 2584 0.155E-01 0.284E+00
RMM: 4 -0.164632233653E+04 0.18865E+00 -0.28752E-02 2493 0.103E-01 0.967E-01
RMM: 5 -0.164634056451E+04 -0.18228E-01 -0.13388E-02 2494 0.670E-02 0.114E+00
RMM: 6 -0.164629590836E+04 0.44656E-01 -0.77850E-03 2558 0.449E-02 0.585E-01
RMM: 7 -0.164628720266E+04 0.87057E-02 -0.53779E-03 2520 0.418E-02 0.490E-01
RMM: 8 -0.164628540900E+04 0.17937E-02 -0.33354E-03 2520 0.325E-02 0.411E-01
RMM: 9 -0.164628350112E+04 0.19079E-02 -0.29617E-03 2585 0.280E-02 0.345E-01
RMM: 10 -0.164628057506E+04 0.29261E-02 -0.18834E-03 2555 0.247E-02 0.217E-01
RMM: 11 -0.164627958964E+04 0.98542E-03 -0.79214E-04 2468 0.181E-02 0.107E-01
RMM: 12 -0.164627936130E+04 0.22834E-03 -0.23266E-04 2365 0.102E-02 0.419E-02
RMM: 13 -0.164627933532E+04 0.25980E-04 -0.65251E-05 2087 0.489E-03 0.292E-02
RMM: 14 -0.164627931484E+04 0.20473E-04 -0.26452E-05 1608 0.294E-03 0.210E-02
RMM: 15 -0.164627930694E+04 0.79012E-05 -0.98771E-06 1381 0.200E-03
4445 T= 1711. E= -.14738226E+04 F= -.16462793E+04 E0= -.16462835E+04 EK= 0.63479E+02 SP= 0.11E+03 SK= 0.51E-01
Information: wavefunction orthogonal band 1207 0.8707
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164628934392E+04 -0.10029E-01 -0.18173E+00 2420 0.100E+00 0.724E-01
RMM: 2 -0.164642928754E+04 -0.13994E+00 -0.43445E-01 2874 0.359E-01 0.192E+00
RMM: 3 -0.164648340055E+04 -0.54113E-01 -0.74248E-02 2590 0.155E-01 0.232E+00
RMM: 4 -0.164641288161E+04 0.70519E-01 -0.28356E-02 2583 0.966E-02 0.113E+00
RMM: 5 -0.164638667122E+04 0.26210E-01 -0.12192E-02 2537 0.592E-02 0.116E+00
RMM: 6 -0.164634510929E+04 0.41562E-01 -0.85726E-03 2514 0.497E-02 0.565E-01
RMM: 7 -0.164633819173E+04 0.69176E-02 -0.47318E-03 2494 0.405E-02 0.415E-01
RMM: 8 -0.164634184543E+04 -0.36537E-02 -0.35802E-03 2531 0.340E-02 0.382E-01
RMM: 9 -0.164634023071E+04 0.16147E-02 -0.30093E-03 2580 0.277E-02 0.296E-01
RMM: 10 -0.164633600632E+04 0.42244E-02 -0.21306E-03 2573 0.252E-02 0.224E-01
RMM: 11 -0.164633483570E+04 0.11706E-02 -0.77184E-04 2464 0.180E-02 0.977E-02
RMM: 12 -0.164633467325E+04 0.16245E-03 -0.20678E-04 2322 0.969E-03 0.453E-02
RMM: 13 -0.164633464268E+04 0.30576E-04 -0.52174E-05 1891 0.468E-03 0.233E-02
RMM: 14 -0.164633464333E+04 -0.65455E-06 -0.23899E-05 1571 0.282E-03
4446 T= 1721. E= -.14738437E+04 F= -.16463346E+04 E0= -.16463389E+04 EK= 0.63829E+02 SP= 0.11E+03 SK= 0.11E-01
Information: wavefunction orthogonal band 1205 0.8885
Information: wavefunction orthogonal band 1210 0.8785
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164588331778E+04 0.45132E+00 -0.18837E+00 2420 0.103E+00 0.751E-01
RMM: 2 -0.164596300294E+04 -0.79685E-01 -0.42909E-01 2868 0.364E-01 0.109E+00
RMM: 3 -0.164634509084E+04 -0.38209E+00 -0.83921E-02 2583 0.161E-01 0.364E+00
RMM: 4 -0.164612792974E+04 0.21716E+00 -0.51066E-02 2487 0.127E-01 0.207E+00
RMM: 5 -0.164606169325E+04 0.66236E-01 -0.24241E-02 2504 0.881E-02 0.148E+00
RMM: 6 -0.164593523200E+04 0.12646E+00 -0.12566E-02 2508 0.608E-02 0.503E-01
RMM: 7 -0.164593682226E+04 -0.15903E-02 -0.74483E-03 2536 0.466E-02 0.474E-01
RMM: 8 -0.164593880238E+04 -0.19801E-02 -0.54554E-03 2561 0.375E-02 0.600E-01
RMM: 9 -0.164592903957E+04 0.97628E-02 -0.35712E-03 2542 0.332E-02 0.260E-01
RMM: 10 -0.164592837845E+04 0.66112E-03 -0.16699E-03 2484 0.259E-02 0.185E-01
RMM: 11 -0.164592825171E+04 0.12674E-03 -0.90492E-04 2478 0.190E-02 0.144E-01
RMM: 12 -0.164592773450E+04 0.51720E-03 -0.32269E-04 2408 0.119E-02 0.591E-02
RMM: 13 -0.164592765419E+04 0.80310E-04 -0.96440E-05 2289 0.618E-03 0.351E-02
RMM: 14 -0.164592762746E+04 0.26738E-04 -0.35144E-05 1681 0.356E-03 0.233E-02
RMM: 15 -0.164592762043E+04 0.70259E-05 -0.13730E-05 1406 0.235E-03
4447 T= 1712. E= -.14738207E+04 F= -.16459276E+04 E0= -.16459262E+04 EK= 0.63530E+02 SP= 0.11E+03 SK= 0.19E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164522680647E+04 0.70082E+00 -0.19965E+00 2422 0.105E+00 0.773E-01
RMM: 2 -0.164533031217E+04 -0.10351E+00 -0.46210E-01 2868 0.372E-01 0.143E+00
RMM: 3 -0.164559801622E+04 -0.26770E+00 -0.84311E-02 2568 0.164E-01 0.336E+00
RMM: 4 -0.164580442637E+04 -0.20641E+00 -0.57386E-02 2524 0.128E-01 0.331E+00
RMM: 5 -0.164528679438E+04 0.51763E+00 -0.24573E-02 2476 0.927E-02 0.593E-01
RMM: 6 -0.164530052277E+04 -0.13728E-01 -0.14190E-02 2534 0.640E-02 0.723E-01
RMM: 7 -0.164527779205E+04 0.22731E-01 -0.63331E-03 2485 0.451E-02 0.326E-01
RMM: 8 -0.164527905699E+04 -0.12649E-02 -0.34598E-03 2484 0.347E-02 0.344E-01
RMM: 9 -0.164527990574E+04 -0.84876E-03 -0.27266E-03 2547 0.288E-02 0.329E-01
RMM: 10 -0.164527959219E+04 0.31355E-03 -0.27600E-03 2628 0.254E-02 0.272E-01
RMM: 11 -0.164527541786E+04 0.41743E-02 -0.10875E-03 2496 0.187E-02 0.830E-02
RMM: 12 -0.164527528448E+04 0.13339E-03 -0.21359E-04 2318 0.967E-03 0.478E-02
RMM: 13 -0.164527524608E+04 0.38402E-04 -0.84581E-05 2166 0.480E-03 0.258E-02
RMM: 14 -0.164527523302E+04 0.13060E-04 -0.28206E-05 1637 0.301E-03 0.206E-02
RMM: 15 -0.164527522311E+04 0.99040E-05 -0.11968E-05 1395 0.212E-03
4448 T= 1692. E= -.14737862E+04 F= -.16452752E+04 E0= -.16452683E+04 EK= 0.62776E+02 SP= 0.11E+03 SK= 0.16E-01
Information: wavefunction orthogonal band 1208 0.8633
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164474517512E+04 0.53006E+00 -0.19120E+00 2421 0.102E+00 0.778E-01
RMM: 2 -0.164497418302E+04 -0.22901E+00 -0.46470E-01 2875 0.366E-01 0.244E+00
RMM: 3 -0.164489302533E+04 0.81158E-01 -0.78483E-02 2576 0.159E-01 0.200E+00
RMM: 4 -0.164491873948E+04 -0.25714E-01 -0.30410E-02 2532 0.104E-01 0.165E+00
RMM: 5 -0.164482026392E+04 0.98476E-01 -0.12947E-02 2502 0.640E-02 0.798E-01
RMM: 6 -0.164481005556E+04 0.10208E-01 -0.90123E-03 2502 0.533E-02 0.547E-01
RMM: 7 -0.164480956966E+04 0.48590E-03 -0.81910E-03 2596 0.456E-02 0.595E-01
RMM: 8 -0.164480106352E+04 0.85061E-02 -0.56967E-03 2573 0.402E-02 0.456E-01
RMM: 9 -0.164480055591E+04 0.50761E-03 -0.42776E-03 2596 0.329E-02 0.407E-01
RMM: 10 -0.164479453189E+04 0.60240E-02 -0.20869E-03 2512 0.273E-02 0.172E-01
RMM: 11 -0.164479427111E+04 0.26077E-03 -0.73451E-04 2449 0.173E-02 0.122E-01
RMM: 12 -0.164479377931E+04 0.49180E-03 -0.20690E-04 2305 0.939E-03 0.412E-02
RMM: 13 -0.164479372649E+04 0.52825E-04 -0.59255E-05 1972 0.452E-03 0.211E-02
RMM: 14 -0.164479371795E+04 0.85431E-05 -0.19393E-05 1497 0.261E-03
4449 T= 1671. E= -.14737622E+04 F= -.16447937E+04 E0= -.16447873E+04 EK= 0.61988E+02 SP= 0.11E+03 SK= 0.51E-01
Information: wavefunction orthogonal band 1207 0.8846
Information: wavefunction orthogonal band 1210 0.8716
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164466747096E+04 0.12626E+00 -0.17349E+00 2421 0.973E-01 0.696E-01
RMM: 2 -0.164476708097E+04 -0.99610E-01 -0.42931E-01 2889 0.347E-01 0.142E+00
RMM: 3 -0.164491846167E+04 -0.15138E+00 -0.71274E-02 2606 0.149E-01 0.277E+00
RMM: 4 -0.164473940143E+04 0.17906E+00 -0.23589E-02 2488 0.947E-02 0.861E-01
RMM: 5 -0.164474963035E+04 -0.10229E-01 -0.10771E-02 2517 0.600E-02 0.875E-01
RMM: 6 -0.164473167950E+04 0.17951E-01 -0.71540E-03 2599 0.406E-02 0.572E-01
RMM: 7 -0.164471645332E+04 0.15226E-01 -0.42542E-03 2506 0.380E-02 0.310E-01
RMM: 8 -0.164472494139E+04 -0.84881E-02 -0.46621E-03 2631 0.327E-02 0.524E-01
RMM: 9 -0.164471611287E+04 0.88285E-02 -0.34139E-03 2609 0.300E-02 0.278E-01
RMM: 10 -0.164471342905E+04 0.26838E-02 -0.19018E-03 2560 0.244E-02 0.169E-01
RMM: 11 -0.164471282150E+04 0.60756E-03 -0.55724E-04 2432 0.156E-02 0.928E-02
RMM: 12 -0.164471262639E+04 0.19511E-03 -0.14882E-04 2287 0.777E-03 0.417E-02
RMM: 13 -0.164471258820E+04 0.38192E-04 -0.43620E-05 1788 0.412E-03 0.252E-02
RMM: 14 -0.164471257416E+04 0.14037E-04 -0.18465E-05 1486 0.249E-03 0.149E-02
RMM: 15 -0.164471257169E+04 0.24692E-05 -0.82096E-06 1376 0.178E-03
4450 T= 1655. E= -.14737631E+04 F= -.16447126E+04 E0= -.16447132E+04 EK= 0.61405E+02 SP= 0.11E+03 SK= 0.10E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164490130346E+04 -0.18873E+00 -0.17329E+00 2420 0.958E-01 0.719E-01
RMM: 2 -0.164496924069E+04 -0.67937E-01 -0.44227E-01 2902 0.348E-01 0.937E-01
RMM: 3 -0.164539001061E+04 -0.42077E+00 -0.80251E-02 2568 0.157E-01 0.376E+00
RMM: 4 -0.164510770614E+04 0.28230E+00 -0.43656E-02 2475 0.122E-01 0.200E+00
RMM: 5 -0.164504713932E+04 0.60567E-01 -0.21089E-02 2489 0.839E-02 0.125E+00
RMM: 6 -0.164495318242E+04 0.93957E-01 -0.10301E-02 2533 0.554E-02 0.429E-01
RMM: 7 -0.164495073821E+04 0.24442E-02 -0.48317E-03 2471 0.423E-02 0.353E-01
RMM: 8 -0.164495490186E+04 -0.41636E-02 -0.37821E-03 2535 0.329E-02 0.390E-01
RMM: 9 -0.164495023313E+04 0.46687E-02 -0.28989E-03 2564 0.283E-02 0.302E-01
RMM: 10 -0.164494842349E+04 0.18096E-02 -0.17742E-03 2536 0.241E-02 0.193E-01
RMM: 11 -0.164494740976E+04 0.10137E-02 -0.71057E-04 2447 0.176E-02 0.927E-02
RMM: 12 -0.164494723894E+04 0.17081E-03 -0.20439E-04 2327 0.949E-03 0.513E-02
RMM: 13 -0.164494718778E+04 0.51167E-04 -0.60678E-05 2013 0.495E-03 0.223E-02
RMM: 14 -0.164494718441E+04 0.33691E-05 -0.22158E-05 1545 0.271E-03
4451 T= 1644. E= -.14737760E+04 F= -.16449472E+04 E0= -.16449572E+04 EK= 0.60973E+02 SP= 0.11E+03 SK= 0.16E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164526771796E+04 -0.32053E+00 -0.17693E+00 2421 0.959E-01 0.706E-01
RMM: 2 -0.164538704683E+04 -0.11933E+00 -0.45231E-01 2899 0.353E-01 0.161E+00
RMM: 3 -0.164547571196E+04 -0.88665E-01 -0.71302E-02 2592 0.151E-01 0.236E+00
RMM: 4 -0.164538302606E+04 0.92686E-01 -0.26123E-02 2491 0.981E-02 0.113E+00
RMM: 5 -0.164537162288E+04 0.11403E-01 -0.12642E-02 2514 0.626E-02 0.107E+00
RMM: 6 -0.164532186423E+04 0.49759E-01 -0.71915E-03 2512 0.463E-02 0.422E-01
RMM: 7 -0.164531834013E+04 0.35241E-02 -0.38492E-03 2497 0.363E-02 0.369E-01
RMM: 8 -0.164532054219E+04 -0.22021E-02 -0.32978E-03 2580 0.303E-02 0.386E-01
RMM: 9 -0.164531757842E+04 0.29638E-02 -0.25663E-03 2597 0.257E-02 0.286E-01
RMM: 10 -0.164531527714E+04 0.23013E-02 -0.13637E-03 2516 0.226E-02 0.168E-01
RMM: 11 -0.164531482169E+04 0.45545E-03 -0.56432E-04 2462 0.152E-02 0.890E-02
RMM: 12 -0.164531458113E+04 0.24056E-03 -0.16267E-04 2308 0.855E-03 0.366E-02
RMM: 13 -0.164531457378E+04 0.73435E-05 -0.52164E-05 1907 0.427E-03
4452 T= 1632. E= -.14737748E+04 F= -.16453146E+04 E0= -.16453315E+04 EK= 0.60549E+02 SP= 0.11E+03 SK= 0.23E+00
Information: wavefunction orthogonal band 1206 0.8880
Information: wavefunction orthogonal band 1208 0.8698
Information: wavefunction orthogonal band 1209 0.8958
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164572397590E+04 -0.40939E+00 -0.17360E+00 2421 0.965E-01 0.708E-01
RMM: 2 -0.164583423023E+04 -0.11025E+00 -0.41861E-01 2875 0.349E-01 0.154E+00
RMM: 3 -0.164595773881E+04 -0.12351E+00 -0.71298E-02 2586 0.150E-01 0.250E+00
RMM: 4 -0.164589152920E+04 0.66210E-01 -0.34454E-02 2549 0.104E-01 0.141E+00
RMM: 5 -0.164580695376E+04 0.84575E-01 -0.12957E-02 2504 0.647E-02 0.934E-01
RMM: 6 -0.164577553835E+04 0.31415E-01 -0.95873E-03 2536 0.511E-02 0.551E-01
RMM: 7 -0.164577335083E+04 0.21875E-02 -0.51097E-03 2502 0.417E-02 0.423E-01
RMM: 8 -0.164577029462E+04 0.30562E-02 -0.27441E-03 2486 0.304E-02 0.281E-01
RMM: 9 -0.164577331076E+04 -0.30161E-02 -0.29393E-03 2620 0.273E-02 0.363E-01
RMM: 10 -0.164576811436E+04 0.51964E-02 -0.19227E-03 2576 0.239E-02 0.177E-01
RMM: 11 -0.164576734020E+04 0.77416E-03 -0.58742E-04 2442 0.160E-02 0.990E-02
RMM: 12 -0.164576718732E+04 0.15288E-03 -0.20150E-04 2328 0.938E-03 0.381E-02
RMM: 13 -0.164576716865E+04 0.18669E-04 -0.57752E-05 1954 0.470E-03 0.226E-02
RMM: 14 -0.164576716669E+04 0.19600E-05 -0.28865E-05 1618 0.289E-03
4453 T= 1620. E= -.14737598E+04 F= -.16457672E+04 E0= -.16457863E+04 EK= 0.60099E+02 SP= 0.11E+03 SK= 0.30E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164628871151E+04 -0.52154E+00 -0.16320E+00 2420 0.931E-01 0.697E-01
RMM: 2 -0.164641247225E+04 -0.12376E+00 -0.41809E-01 2889 0.341E-01 0.172E+00
RMM: 3 -0.164646341209E+04 -0.50940E-01 -0.66093E-02 2585 0.146E-01 0.209E+00
RMM: 4 -0.164649455497E+04 -0.31143E-01 -0.28624E-02 2563 0.948E-02 0.167E+00
RMM: 5 -0.164633778340E+04 0.15677E+00 -0.10699E-02 2471 0.601E-02 0.509E-01
RMM: 6 -0.164634640003E+04 -0.86166E-02 -0.89030E-03 2558 0.480E-02 0.525E-01
RMM: 7 -0.164633697678E+04 0.94232E-02 -0.49917E-03 2516 0.383E-02 0.401E-01
RMM: 8 -0.164633548306E+04 0.14937E-02 -0.32725E-03 2529 0.331E-02 0.330E-01
RMM: 9 -0.164633865455E+04 -0.31715E-02 -0.33473E-03 2629 0.282E-02 0.374E-01
RMM: 10 -0.164633265083E+04 0.60037E-02 -0.20452E-03 2584 0.241E-02 0.186E-01
RMM: 11 -0.164633185124E+04 0.79960E-03 -0.54029E-04 2429 0.154E-02 0.893E-02
RMM: 12 -0.164633170271E+04 0.14852E-03 -0.15459E-04 2297 0.830E-03 0.338E-02
RMM: 13 -0.164633169411E+04 0.86007E-05 -0.45628E-05 1773 0.409E-03
4454 T= 1607. E= -.14737659E+04 F= -.16463317E+04 E0= -.16463491E+04 EK= 0.59629E+02 SP= 0.11E+03 SK= 0.37E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164683953459E+04 -0.50783E+00 -0.15344E+00 2420 0.892E-01 0.654E-01
RMM: 2 -0.164690061798E+04 -0.61083E-01 -0.41027E-01 2920 0.333E-01 0.915E-01
RMM: 3 -0.164725586453E+04 -0.35525E+00 -0.70854E-02 2576 0.148E-01 0.334E+00
RMM: 4 -0.164704731380E+04 0.20855E+00 -0.45758E-02 2533 0.114E-01 0.155E+00
RMM: 5 -0.164697556273E+04 0.71751E-01 -0.20118E-02 2507 0.780E-02 0.148E+00
RMM: 6 -0.164688807281E+04 0.87490E-01 -0.14201E-02 2531 0.639E-02 0.563E-01
RMM: 7 -0.164688441368E+04 0.36591E-02 -0.48763E-03 2473 0.428E-02 0.322E-01
RMM: 8 -0.164689217421E+04 -0.77605E-02 -0.34857E-03 2545 0.307E-02 0.429E-01
RMM: 9 -0.164688401474E+04 0.81595E-02 -0.23705E-03 2543 0.256E-02 0.229E-01
RMM: 10 -0.164688285519E+04 0.11595E-02 -0.14331E-03 2526 0.223E-02 0.166E-01
RMM: 11 -0.164688268747E+04 0.16772E-03 -0.76536E-04 2490 0.171E-02 0.148E-01
RMM: 12 -0.164688206596E+04 0.62151E-03 -0.25841E-04 2391 0.106E-02 0.466E-02
RMM: 13 -0.164688202608E+04 0.39880E-04 -0.66838E-05 2101 0.532E-03 0.264E-02
RMM: 14 -0.164688201820E+04 0.78776E-05 -0.23580E-05 1568 0.283E-03
4455 T= 1592. E= -.14737731E+04 F= -.16468820E+04 E0= -.16468970E+04 EK= 0.59048E+02 SP= 0.11E+03 SK= 0.44E+00
Information: wavefunction orthogonal band 1210 0.8762
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164723792028E+04 -0.35589E+00 -0.15830E+00 2420 0.907E-01 0.720E-01
RMM: 2 -0.164730467407E+04 -0.66754E-01 -0.41127E-01 2909 0.337E-01 0.942E-01
RMM: 3 -0.164780168638E+04 -0.49701E+00 -0.83288E-02 2568 0.158E-01 0.416E+00
RMM: 4 -0.164745617694E+04 0.34551E+00 -0.53970E-02 2506 0.126E-01 0.155E+00
RMM: 5 -0.164741217252E+04 0.44004E-01 -0.23844E-02 2516 0.853E-02 0.178E+00
RMM: 6 -0.164728690906E+04 0.12526E+00 -0.16301E-02 2520 0.689E-02 0.593E-01
RMM: 7 -0.164728319575E+04 0.37133E-02 -0.71970E-03 2502 0.495E-02 0.337E-01
RMM: 8 -0.164728400638E+04 -0.81063E-03 -0.22691E-03 2437 0.298E-02 0.291E-01
RMM: 9 -0.164728640429E+04 -0.23979E-02 -0.20501E-03 2539 0.233E-02 0.317E-01
RMM: 10 -0.164728163114E+04 0.47732E-02 -0.17189E-03 2567 0.233E-02 0.227E-01
RMM: 11 -0.164728081852E+04 0.81262E-03 -0.76114E-04 2483 0.177E-02 0.106E-01
RMM: 12 -0.164728060145E+04 0.21707E-03 -0.22267E-04 2361 0.999E-03 0.437E-02
RMM: 13 -0.164728057793E+04 0.23513E-04 -0.70404E-05 2111 0.485E-03 0.293E-02
RMM: 14 -0.164728055922E+04 0.18719E-04 -0.25376E-05 1605 0.293E-03 0.191E-02
RMM: 15 -0.164728055263E+04 0.65844E-05 -0.10501E-05 1379 0.196E-03
4456 T= 1570. E= -.14737762E+04 F= -.16472806E+04 E0= -.16472947E+04 EK= 0.58243E+02 SP= 0.11E+03 SK= 0.50E+00
Information: wavefunction orthogonal band 1204 0.8924
Information: wavefunction orthogonal band 1208 0.8936
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164741563381E+04 -0.13507E+00 -0.16110E+00 2420 0.917E-01 0.707E-01
RMM: 2 -0.164749111672E+04 -0.75483E-01 -0.41183E-01 2907 0.340E-01 0.102E+00
RMM: 3 -0.164781544431E+04 -0.32433E+00 -0.74846E-02 2577 0.152E-01 0.340E+00
RMM: 4 -0.164768045096E+04 0.13499E+00 -0.39356E-02 2475 0.115E-01 0.222E+00
RMM: 5 -0.164748189384E+04 0.19856E+00 -0.14870E-02 2471 0.746E-02 0.715E-01
RMM: 6 -0.164747151617E+04 0.10378E-01 -0.90457E-03 2539 0.509E-02 0.508E-01
RMM: 7 -0.164745971221E+04 0.11804E-01 -0.37596E-03 2463 0.372E-02 0.305E-01
RMM: 8 -0.164746119310E+04 -0.14809E-02 -0.22064E-03 2493 0.281E-02 0.306E-01
RMM: 9 -0.164746284938E+04 -0.16563E-02 -0.23058E-03 2600 0.250E-02 0.321E-01
RMM: 10 -0.164746023674E+04 0.26126E-02 -0.19424E-03 2605 0.237E-02 0.212E-01
RMM: 11 -0.164745878671E+04 0.14500E-02 -0.74011E-04 2480 0.165E-02 0.751E-02
RMM: 12 -0.164745859731E+04 0.18940E-03 -0.16913E-04 2311 0.823E-03 0.492E-02
RMM: 13 -0.164745851911E+04 0.78192E-04 -0.52167E-05 1882 0.433E-03 0.179E-02
RMM: 14 -0.164745851691E+04 0.22007E-05 -0.17649E-05 1461 0.247E-03
4457 T= 1541. E= -.14737650E+04 F= -.16474585E+04 E0= -.16474752E+04 EK= 0.57186E+02 SP= 0.12E+03 SK= 0.54E+00
Information: wavefunction orthogonal band 1204 0.8942
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164745082577E+04 0.76933E-02 -0.15039E+00 2420 0.891E-01 0.667E-01
RMM: 2 -0.164754910050E+04 -0.98275E-01 -0.38041E-01 2889 0.330E-01 0.141E+00
RMM: 3 -0.164765281108E+04 -0.10371E+00 -0.65475E-02 2584 0.144E-01 0.236E+00
RMM: 4 -0.164771477660E+04 -0.61966E-01 -0.33178E-02 2517 0.103E-01 0.197E+00
RMM: 5 -0.164750351333E+04 0.21126E+00 -0.13982E-02 2465 0.686E-02 0.705E-01
RMM: 6 -0.164749905402E+04 0.44593E-02 -0.85087E-03 2505 0.529E-02 0.488E-01
RMM: 7 -0.164749351385E+04 0.55402E-02 -0.40159E-03 2488 0.356E-02 0.350E-01
RMM: 8 -0.164749183253E+04 0.16813E-02 -0.22128E-03 2485 0.282E-02 0.251E-01
RMM: 9 -0.164749174653E+04 0.86001E-04 -0.16775E-03 2519 0.248E-02 0.193E-01
RMM: 10 -0.164749568606E+04 -0.39395E-02 -0.18141E-03 2647 0.205E-02 0.310E-01
RMM: 11 -0.164749101199E+04 0.46741E-02 -0.10086E-03 2565 0.166E-02 0.130E-01
RMM: 12 -0.164749039807E+04 0.61392E-03 -0.26687E-04 2339 0.104E-02 0.415E-02
RMM: 13 -0.164749036221E+04 0.35854E-04 -0.70232E-05 2084 0.502E-03 0.211E-02
RMM: 14 -0.164749035712E+04 0.50924E-05 -0.26585E-05 1586 0.271E-03
4458 T= 1509. E= -.14737463E+04 F= -.16474904E+04 E0= -.16475128E+04 EK= 0.55975E+02 SP= 0.12E+03 SK= 0.56E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164748363194E+04 0.67303E-02 -0.14502E+00 2420 0.865E-01 0.623E-01
RMM: 2 -0.164759821601E+04 -0.11458E+00 -0.37894E-01 2893 0.327E-01 0.125E+00
RMM: 3 -0.164762594574E+04 -0.27730E-01 -0.63136E-02 2583 0.140E-01 0.160E+00
RMM: 4 -0.164772954791E+04 -0.10360E+00 -0.48846E-02 2511 0.115E-01 0.197E+00
RMM: 5 -0.164770904417E+04 0.20504E-01 -0.26649E-02 2518 0.864E-02 0.252E+00
RMM: 6 -0.164752467199E+04 0.18437E+00 -0.15441E-02 2503 0.712E-02 0.374E-01
RMM: 7 -0.164753094659E+04 -0.62746E-02 -0.73669E-03 2542 0.463E-02 0.374E-01
RMM: 8 -0.164753117004E+04 -0.22345E-03 -0.47566E-03 2545 0.349E-02 0.445E-01
RMM: 9 -0.164752333990E+04 0.78301E-02 -0.24342E-03 2507 0.288E-02 0.190E-01
RMM: 10 -0.164752288666E+04 0.45324E-03 -0.10469E-03 2448 0.208E-02 0.124E-01
RMM: 11 -0.164752287202E+04 0.14640E-04 -0.48809E-04 2444 0.142E-02 0.106E-01
RMM: 12 -0.164752248710E+04 0.38492E-03 -0.18700E-04 2350 0.861E-03 0.507E-02
RMM: 13 -0.164752242225E+04 0.64855E-04 -0.58001E-05 1975 0.501E-03 0.248E-02
RMM: 14 -0.164752241466E+04 0.75861E-05 -0.21399E-05 1527 0.270E-03
4459 T= 1476. E= -.14737434E+04 F= -.16475224E+04 E0= -.16475519E+04 EK= 0.54767E+02 SP= 0.12E+03 SK= 0.56E+00
Information: wavefunction orthogonal band 1202 0.8831
Information: wavefunction orthogonal band 1208 0.8864
Information: wavefunction orthogonal band 1210 0.8935
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164758075358E+04 -0.58331E-01 -0.13623E+00 2421 0.844E-01 0.597E-01
RMM: 2 -0.164765967846E+04 -0.78925E-01 -0.34872E-01 2906 0.315E-01 0.917E-01
RMM: 3 -0.164779173453E+04 -0.13206E+00 -0.57472E-02 2581 0.134E-01 0.210E+00
RMM: 4 -0.164782081945E+04 -0.29085E-01 -0.44244E-02 2514 0.112E-01 0.230E+00
RMM: 5 -0.164775727863E+04 0.63541E-01 -0.25325E-02 2499 0.864E-02 0.177E+00
RMM: 6 -0.164761825313E+04 0.13903E+00 -0.12350E-02 2484 0.645E-02 0.342E-01
RMM: 7 -0.164762477853E+04 -0.65254E-02 -0.61807E-03 2534 0.427E-02 0.423E-01
RMM: 8 -0.164762261154E+04 0.21670E-02 -0.41945E-03 2538 0.335E-02 0.404E-01
RMM: 9 -0.164761696866E+04 0.56429E-02 -0.21375E-03 2500 0.269E-02 0.197E-01
RMM: 10 -0.164761652542E+04 0.44324E-03 -0.11301E-03 2484 0.209E-02 0.140E-01
RMM: 11 -0.164761615132E+04 0.37410E-03 -0.47198E-04 2422 0.145E-02 0.677E-02
RMM: 12 -0.164761607141E+04 0.79911E-04 -0.13846E-04 2306 0.778E-03 0.423E-02
RMM: 13 -0.164761603715E+04 0.34256E-04 -0.46929E-05 1783 0.417E-03 0.194E-02
RMM: 14 -0.164761603263E+04 0.45212E-05 -0.16750E-05 1451 0.248E-03
4460 T= 1447. E= -.14737367E+04 F= -.16476160E+04 E0= -.16476510E+04 EK= 0.53672E+02 SP= 0.12E+03 SK= 0.53E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164778099025E+04 -0.16495E+00 -0.13340E+00 2422 0.842E-01 0.643E-01
RMM: 2 -0.164794410364E+04 -0.16311E+00 -0.34015E-01 2890 0.312E-01 0.197E+00
RMM: 3 -0.164788222439E+04 0.61879E-01 -0.57485E-02 2556 0.137E-01 0.152E+00
RMM: 4 -0.164785121156E+04 0.31013E-01 -0.20479E-02 2554 0.848E-02 0.739E-01
RMM: 5 -0.164781776162E+04 0.33450E-01 -0.82535E-03 2486 0.526E-02 0.358E-01
RMM: 6 -0.164783498684E+04 -0.17225E-01 -0.49664E-03 2499 0.401E-02 0.672E-01
RMM: 7 -0.164782954962E+04 0.54372E-02 -0.36411E-03 2537 0.298E-02 0.597E-01
RMM: 8 -0.164781562344E+04 0.13926E-01 -0.24986E-03 2529 0.301E-02 0.191E-01
RMM: 9 -0.164781646147E+04 -0.83802E-03 -0.13633E-03 2490 0.222E-02 0.213E-01
RMM: 10 -0.164781645412E+04 0.73487E-05 -0.89509E-04 2504 0.163E-02 0.179E-01
RMM: 11 -0.164781500284E+04 0.14513E-02 -0.31947E-04 2369 0.110E-02 0.497E-02
RMM: 12 -0.164781496419E+04 0.38650E-04 -0.81714E-05 2160 0.572E-03 0.273E-02
RMM: 13 -0.164781494441E+04 0.19775E-04 -0.35310E-05 1672 0.310E-03 0.173E-02
RMM: 14 -0.164781493535E+04 0.90632E-05 -0.10520E-05 1381 0.200E-03
4461 T= 1422. E= -.14737431E+04 F= -.16478149E+04 E0= -.16478526E+04 EK= 0.52738E+02 SP= 0.12E+03 SK= 0.47E+00
Information: wavefunction orthogonal band 1206 0.8779
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164803616248E+04 -0.22122E+00 -0.12560E+00 2420 0.820E-01 0.592E-01
RMM: 2 -0.164818043561E+04 -0.14427E+00 -0.31573E-01 2888 0.303E-01 0.194E+00
RMM: 3 -0.164812014593E+04 0.60290E-01 -0.53086E-02 2557 0.132E-01 0.131E+00
RMM: 4 -0.164840051694E+04 -0.28037E+00 -0.38032E-02 2592 0.967E-02 0.229E+00
RMM: 5 -0.164809994944E+04 0.30057E+00 -0.20676E-02 2502 0.763E-02 0.995E-01
RMM: 6 -0.164807182535E+04 0.28124E-01 -0.91604E-03 2496 0.541E-02 0.342E-01
RMM: 7 -0.164807809077E+04 -0.62654E-02 -0.57717E-03 2532 0.407E-02 0.464E-01
RMM: 8 -0.164807354889E+04 0.45419E-02 -0.40157E-03 2557 0.332E-02 0.342E-01
RMM: 9 -0.164806930516E+04 0.42437E-02 -0.20806E-03 2515 0.258E-02 0.198E-01
RMM: 10 -0.164806839154E+04 0.91362E-03 -0.94194E-04 2462 0.191E-02 0.127E-01
RMM: 11 -0.164806792721E+04 0.46433E-03 -0.30573E-04 2412 0.119E-02 0.454E-02
RMM: 12 -0.164806789031E+04 0.36905E-04 -0.95568E-05 2279 0.611E-03 0.369E-02
RMM: 13 -0.164806784380E+04 0.46505E-04 -0.30294E-05 1646 0.326E-03 0.178E-02
RMM: 14 -0.164806783715E+04 0.66494E-05 -0.10653E-05 1379 0.204E-03
4462 T= 1400. E= -.14737467E+04 F= -.16480678E+04 E0= -.16481061E+04 EK= 0.51946E+02 SP= 0.12E+03 SK= 0.41E+00
Information: wavefunction orthogonal band 1210 0.8806
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164829977788E+04 -0.23193E+00 -0.12152E+00 2420 0.803E-01 0.582E-01
RMM: 2 -0.164833953029E+04 -0.39752E-01 -0.30020E-01 2895 0.297E-01 0.605E-01
RMM: 3 -0.164868596128E+04 -0.34643E+00 -0.63601E-02 2561 0.138E-01 0.306E+00
RMM: 4 -0.164844763505E+04 0.23833E+00 -0.37621E-02 2465 0.108E-01 0.141E+00
RMM: 5 -0.164847052437E+04 -0.22889E-01 -0.18525E-02 2541 0.739E-02 0.198E+00
RMM: 6 -0.164833320646E+04 0.13732E+00 -0.10419E-02 2491 0.567E-02 0.365E-01
RMM: 7 -0.164833966606E+04 -0.64596E-02 -0.65939E-03 2539 0.432E-02 0.400E-01
RMM: 8 -0.164833602545E+04 0.36406E-02 -0.37120E-03 2533 0.321E-02 0.376E-01
RMM: 9 -0.164833129828E+04 0.47272E-02 -0.19487E-03 2507 0.258E-02 0.184E-01
RMM: 10 -0.164833106539E+04 0.23289E-03 -0.10462E-03 2480 0.202E-02 0.172E-01
RMM: 11 -0.164833064473E+04 0.42066E-03 -0.49931E-04 2439 0.151E-02 0.658E-02
RMM: 12 -0.164833055209E+04 0.92636E-04 -0.11941E-04 2306 0.751E-03 0.324E-02
RMM: 13 -0.164833054036E+04 0.11728E-04 -0.43858E-05 1754 0.368E-03 0.236E-02
RMM: 14 -0.164833052128E+04 0.19085E-04 -0.14050E-05 1396 0.224E-03 0.119E-02
RMM: 15 -0.164833051991E+04 0.13665E-05 -0.56800E-06 1364 0.149E-03
4463 T= 1382. E= -.14737513E+04 F= -.16483305E+04 E0= -.16483684E+04 EK= 0.51262E+02 SP= 0.12E+03 SK= 0.34E+00
Information: wavefunction orthogonal band 1208 0.8995
Information: wavefunction orthogonal band 1209 0.8915
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164856069284E+04 -0.23017E+00 -0.11976E+00 2420 0.801E-01 0.598E-01
RMM: 2 -0.164868612036E+04 -0.12543E+00 -0.29177E-01 2870 0.296E-01 0.154E+00
RMM: 3 -0.164866223521E+04 0.23885E-01 -0.50736E-02 2591 0.127E-01 0.155E+00
RMM: 4 -0.164887748855E+04 -0.21525E+00 -0.41135E-02 2553 0.103E-01 0.235E+00
RMM: 5 -0.164867848214E+04 0.19901E+00 -0.23870E-02 2509 0.822E-02 0.150E+00
RMM: 6 -0.164859254935E+04 0.85933E-01 -0.11387E-02 2497 0.614E-02 0.296E-01
RMM: 7 -0.164860816964E+04 -0.15620E-01 -0.79200E-03 2589 0.431E-02 0.506E-01
RMM: 8 -0.164859300646E+04 0.15163E-01 -0.41057E-03 2519 0.344E-02 0.319E-01
RMM: 9 -0.164859131076E+04 0.16957E-02 -0.21730E-03 2513 0.272E-02 0.200E-01
RMM: 10 -0.164859061968E+04 0.69108E-03 -0.78075E-04 2430 0.184E-02 0.125E-01
RMM: 11 -0.164859035916E+04 0.26052E-03 -0.34093E-04 2425 0.121E-02 0.672E-02
RMM: 12 -0.164859024610E+04 0.11307E-03 -0.13058E-04 2345 0.681E-03 0.529E-02
RMM: 13 -0.164859015949E+04 0.86608E-04 -0.38705E-05 1706 0.398E-03 0.157E-02
RMM: 14 -0.164859015809E+04 0.13949E-05 -0.13764E-05 1418 0.227E-03
4464 T= 1366. E= -.14737496E+04 F= -.16485902E+04 E0= -.16486257E+04 EK= 0.50692E+02 SP= 0.12E+03 SK= 0.26E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164884022066E+04 -0.25006E+00 -0.11809E+00 2420 0.795E-01 0.570E-01
RMM: 2 -0.164904053497E+04 -0.20031E+00 -0.29782E-01 2872 0.295E-01 0.212E+00
RMM: 3 -0.164890587105E+04 0.13466E+00 -0.51360E-02 2569 0.129E-01 0.117E+00
RMM: 4 -0.164915309750E+04 -0.24723E+00 -0.37555E-02 2572 0.988E-02 0.228E+00
RMM: 5 -0.164892809911E+04 0.22500E+00 -0.19537E-02 2491 0.754E-02 0.120E+00
RMM: 6 -0.164887246872E+04 0.55630E-01 -0.92908E-03 2494 0.553E-02 0.290E-01
RMM: 7 -0.164888330054E+04 -0.10832E-01 -0.62074E-03 2562 0.404E-02 0.513E-01
RMM: 8 -0.164887197569E+04 0.11325E-01 -0.34646E-03 2516 0.319E-02 0.263E-01
RMM: 9 -0.164887088653E+04 0.10892E-02 -0.13712E-03 2463 0.233E-02 0.181E-01
RMM: 10 -0.164887050688E+04 0.37965E-03 -0.63009E-04 2425 0.166E-02 0.973E-02
RMM: 11 -0.164887037093E+04 0.13596E-03 -0.27903E-04 2423 0.104E-02 0.604E-02
RMM: 12 -0.164887021705E+04 0.15388E-03 -0.96798E-05 2267 0.585E-03 0.306E-02
RMM: 13 -0.164887019585E+04 0.21201E-04 -0.29901E-05 1626 0.318E-03 0.142E-02
RMM: 14 -0.164887019539E+04 0.45964E-06 -0.11624E-05 1383 0.201E-03
4465 T= 1355. E= -.14737431E+04 F= -.16488702E+04 E0= -.16489006E+04 EK= 0.50267E+02 SP= 0.12E+03 SK= 0.19E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164919304585E+04 -0.32285E+00 -0.12390E+00 2422 0.798E-01 0.568E-01
RMM: 2 -0.164925895863E+04 -0.65913E-01 -0.32884E-01 2917 0.300E-01 0.998E-01
RMM: 3 -0.164936385395E+04 -0.10490E+00 -0.50022E-02 2580 0.127E-01 0.199E+00
RMM: 4 -0.164956292603E+04 -0.19907E+00 -0.31900E-02 2513 0.967E-02 0.280E+00
RMM: 5 -0.164923031084E+04 0.33262E+00 -0.13206E-02 2465 0.692E-02 0.361E-01
RMM: 6 -0.164924352734E+04 -0.13217E-01 -0.80430E-03 2526 0.485E-02 0.543E-01
RMM: 7 -0.164922912635E+04 0.14401E-01 -0.38886E-03 2489 0.345E-02 0.292E-01
RMM: 8 -0.164923112572E+04 -0.19994E-02 -0.26186E-03 2534 0.277E-02 0.279E-01
RMM: 9 -0.164922882350E+04 0.23022E-02 -0.16890E-03 2541 0.217E-02 0.244E-01
RMM: 10 -0.164922741718E+04 0.14063E-02 -0.95837E-04 2505 0.185E-02 0.134E-01
RMM: 11 -0.164922708567E+04 0.33151E-03 -0.36139E-04 2395 0.123E-02 0.807E-02
RMM: 12 -0.164922690370E+04 0.18197E-03 -0.92050E-05 2223 0.643E-03 0.299E-02
RMM: 13 -0.164922689271E+04 0.10995E-04 -0.28917E-05 1619 0.319E-03 0.178E-02
RMM: 14 -0.164922688713E+04 0.55741E-05 -0.10325E-05 1366 0.195E-03
4466 T= 1349. E= -.14737346E+04 F= -.16492269E+04 E0= -.16492505E+04 EK= 0.50044E+02 SP= 0.13E+03 SK= 0.12E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164974159785E+04 -0.51471E+00 -0.12992E+00 2421 0.805E-01 0.572E-01
RMM: 2 -0.164986973283E+04 -0.12813E+00 -0.36663E-01 2927 0.310E-01 0.158E+00
RMM: 3 -0.164984300136E+04 0.26731E-01 -0.50440E-02 2584 0.128E-01 0.151E+00
RMM: 4 -0.164990163582E+04 -0.58634E-01 -0.39272E-02 2527 0.104E-01 0.168E+00
RMM: 5 -0.164989985649E+04 0.17793E-02 -0.19435E-02 2489 0.786E-02 0.139E+00
RMM: 6 -0.164978221097E+04 0.11765E+00 -0.65292E-03 2468 0.477E-02 0.363E-01
RMM: 7 -0.164978839812E+04 -0.61871E-02 -0.58786E-03 2561 0.393E-02 0.422E-01
RMM: 8 -0.164978299341E+04 0.54047E-02 -0.39932E-03 2558 0.329E-02 0.390E-01
RMM: 9 -0.164977947392E+04 0.35195E-02 -0.20946E-03 2508 0.268E-02 0.197E-01
RMM: 10 -0.164977888507E+04 0.58885E-03 -0.84500E-04 2452 0.190E-02 0.133E-01
RMM: 11 -0.164977852308E+04 0.36199E-03 -0.32346E-04 2391 0.122E-02 0.659E-02
RMM: 12 -0.164977846464E+04 0.58444E-04 -0.10053E-04 2252 0.671E-03 0.277E-02
RMM: 13 -0.164977845263E+04 0.12004E-04 -0.31816E-05 1636 0.334E-03 0.135E-02
RMM: 14 -0.164977845176E+04 0.87339E-06 -0.10150E-05 1382 0.191E-03
4467 T= 1352. E= -.14737270E+04 F= -.16497785E+04 E0= -.16497954E+04 EK= 0.50141E+02 SP= 0.13E+03 SK= 0.72E-01
Information: wavefunction orthogonal band 1199 0.8971
Information: wavefunction orthogonal band 1209 0.8838
Information: wavefunction orthogonal band 1210 0.8652
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165062326234E+04 -0.84481E+00 -0.12310E+00 2420 0.786E-01 0.574E-01
RMM: 2 -0.165092458992E+04 -0.30133E+00 -0.35109E-01 2892 0.306E-01 0.283E+00
RMM: 3 -0.165068216296E+04 0.24243E+00 -0.56594E-02 2533 0.137E-01 0.929E-01
RMM: 4 -0.165115986653E+04 -0.47770E+00 -0.50794E-02 2583 0.107E-01 0.291E+00
RMM: 5 -0.165071263066E+04 0.44724E+00 -0.33710E-02 2538 0.950E-02 0.116E+00
RMM: 6 -0.165066142223E+04 0.51208E-01 -0.13009E-02 2481 0.664E-02 0.384E-01
RMM: 7 -0.165066064565E+04 0.77658E-03 -0.57350E-03 2552 0.403E-02 0.319E-01
RMM: 8 -0.165067315782E+04 -0.12512E-01 -0.46996E-03 2572 0.340E-02 0.527E-01
RMM: 9 -0.165065814714E+04 0.15011E-01 -0.23765E-03 2529 0.261E-02 0.147E-01
RMM: 10 -0.165065758312E+04 0.56402E-03 -0.79987E-04 2428 0.185E-02 0.885E-02
RMM: 11 -0.165065763202E+04 -0.48899E-04 -0.30161E-04 2408 0.114E-02 0.827E-02
RMM: 12 -0.165065740805E+04 0.22397E-03 -0.12721E-04 2349 0.672E-03 0.309E-02
RMM: 13 -0.165065738544E+04 0.22607E-04 -0.36613E-05 1691 0.359E-03 0.136E-02
RMM: 14 -0.165065738444E+04 0.99867E-06 -0.11406E-05 1392 0.202E-03
4468 T= 1366. E= -.14737308E+04 F= -.16506574E+04 E0= -.16506685E+04 EK= 0.50674E+02 SP= 0.13E+03 SK= 0.36E-01
Information: wavefunction orthogonal band 1201 0.8687
Information: wavefunction orthogonal band 1205 0.8800
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165181048278E+04 -0.11531E+01 -0.11732E+00 2420 0.772E-01 0.557E-01
RMM: 2 -0.165185182452E+04 -0.41342E-01 -0.32013E-01 2920 0.292E-01 0.523E-01
RMM: 3 -0.165219333053E+04 -0.34151E+00 -0.57809E-02 2544 0.132E-01 0.251E+00
RMM: 4 -0.165188793535E+04 0.30540E+00 -0.28245E-02 2448 0.984E-02 0.117E+00
RMM: 5 -0.165188820665E+04 -0.27131E-03 -0.10492E-02 2512 0.615E-02 0.121E+00
RMM: 6 -0.165185556699E+04 0.32640E-01 -0.55847E-03 2585 0.386E-02 0.519E-01
RMM: 7 -0.165184750775E+04 0.80592E-02 -0.35481E-03 2496 0.346E-02 0.335E-01
RMM: 8 -0.165184857117E+04 -0.10634E-02 -0.26945E-03 2547 0.277E-02 0.346E-01
RMM: 9 -0.165184434844E+04 0.42227E-02 -0.16014E-03 2535 0.220E-02 0.180E-01
RMM: 10 -0.165184390643E+04 0.44202E-03 -0.89136E-04 2494 0.182E-02 0.139E-01
RMM: 11 -0.165184345698E+04 0.44944E-03 -0.44038E-04 2475 0.136E-02 0.741E-02
RMM: 12 -0.165184335641E+04 0.10057E-03 -0.13339E-04 2293 0.769E-03 0.386E-02
RMM: 13 -0.165184332166E+04 0.34750E-04 -0.36193E-05 1689 0.391E-03 0.199E-02
RMM: 14 -0.165184331347E+04 0.81960E-05 -0.12633E-05 1386 0.217E-03
4469 T= 1391. E= -.14737499E+04 F= -.16518433E+04 E0= -.16518506E+04 EK= 0.51607E+02 SP= 0.13E+03 SK= 0.15E-01
Information: wavefunction orthogonal band 1206 0.8946
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165309050309E+04 -0.12472E+01 -0.11409E+00 2420 0.772E-01 0.607E-01
RMM: 2 -0.165316390852E+04 -0.73405E-01 -0.29883E-01 2900 0.286E-01 0.109E+00
RMM: 3 -0.165329691975E+04 -0.13301E+00 -0.50509E-02 2579 0.126E-01 0.240E+00
RMM: 4 -0.165323964863E+04 0.57271E-01 -0.34265E-02 2485 0.105E-01 0.165E+00
RMM: 5 -0.165322581839E+04 0.13830E-01 -0.17483E-02 2492 0.760E-02 0.140E+00
RMM: 6 -0.165312456909E+04 0.10125E+00 -0.63478E-03 2474 0.467E-02 0.324E-01
RMM: 7 -0.165312271849E+04 0.18506E-02 -0.32745E-03 2491 0.343E-02 0.263E-01
RMM: 8 -0.165312498441E+04 -0.22659E-02 -0.24458E-03 2545 0.260E-02 0.291E-01
RMM: 9 -0.165312336046E+04 0.16240E-02 -0.19705E-03 2571 0.227E-02 0.275E-01
RMM: 10 -0.165312115164E+04 0.22088E-02 -0.10804E-03 2509 0.197E-02 0.118E-01
RMM: 11 -0.165312108664E+04 0.64999E-04 -0.37063E-04 2412 0.128E-02 0.900E-02
RMM: 12 -0.165312086042E+04 0.22622E-03 -0.10094E-04 2269 0.681E-03 0.288E-02
RMM: 13 -0.165312084675E+04 0.13668E-04 -0.29710E-05 1631 0.333E-03 0.153E-02
RMM: 14 -0.165312084477E+04 0.19813E-05 -0.11113E-05 1395 0.199E-03
4470 T= 1421. E= -.14737743E+04 F= -.16531208E+04 E0= -.16531282E+04 EK= 0.52715E+02 SP= 0.13E+03 SK= 0.52E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165413803210E+04 -0.10172E+01 -0.11735E+00 2420 0.779E-01 0.618E-01
RMM: 2 -0.165433426037E+04 -0.19623E+00 -0.31953E-01 2895 0.293E-01 0.206E+00
RMM: 3 -0.165422033895E+04 0.11392E+00 -0.51854E-02 2559 0.129E-01 0.133E+00
RMM: 4 -0.165473148035E+04 -0.51114E+00 -0.50812E-02 2556 0.110E-01 0.321E+00
RMM: 5 -0.165421331200E+04 0.51817E+00 -0.32343E-02 2534 0.954E-02 0.106E+00
RMM: 6 -0.165417592528E+04 0.37387E-01 -0.11431E-02 2475 0.636E-02 0.397E-01
RMM: 7 -0.165417818025E+04 -0.22550E-02 -0.59534E-03 2569 0.384E-02 0.396E-01
RMM: 8 -0.165417847221E+04 -0.29197E-03 -0.41202E-03 2544 0.323E-02 0.457E-01
RMM: 9 -0.165417046518E+04 0.80070E-02 -0.21404E-03 2498 0.272E-02 0.172E-01
RMM: 10 -0.165417006076E+04 0.40442E-03 -0.92235E-04 2443 0.198E-02 0.113E-01
RMM: 11 -0.165416997225E+04 0.88510E-04 -0.35890E-04 2410 0.129E-02 0.637E-02
RMM: 12 -0.165416989676E+04 0.75482E-04 -0.10569E-04 2281 0.678E-03 0.324E-02
RMM: 13 -0.165416987081E+04 0.25952E-04 -0.51451E-05 1834 0.374E-03 0.205E-02
RMM: 14 -0.165416986213E+04 0.86864E-05 -0.14446E-05 1428 0.232E-03
4471 T= 1446. E= -.14738005E+04 F= -.16541699E+04 E0= -.16541799E+04 EK= 0.53659E+02 SP= 0.13E+03 SK= 0.12E-02
Information: wavefunction orthogonal band 1209 0.8925
Information: wavefunction orthogonal band 1210 0.8812
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165466813527E+04 -0.49826E+00 -0.11847E+00 2420 0.783E-01 0.585E-01
RMM: 2 -0.165476980439E+04 -0.10167E+00 -0.31758E-01 2908 0.293E-01 0.139E+00
RMM: 3 -0.165479971000E+04 -0.29906E-01 -0.49012E-02 2569 0.125E-01 0.181E+00
RMM: 4 -0.165506247125E+04 -0.26276E+00 -0.37679E-02 2514 0.102E-01 0.267E+00
RMM: 5 -0.165472969861E+04 0.33277E+00 -0.18025E-02 2476 0.769E-02 0.728E-01
RMM: 6 -0.165470707922E+04 0.22619E-01 -0.79423E-03 2501 0.512E-02 0.417E-01
RMM: 7 -0.165470405849E+04 0.30207E-02 -0.40304E-03 2536 0.344E-02 0.303E-01
RMM: 8 -0.165470875828E+04 -0.46998E-02 -0.37046E-03 2583 0.296E-02 0.427E-01
RMM: 9 -0.165470095253E+04 0.78057E-02 -0.21021E-03 2530 0.254E-02 0.183E-01
RMM: 10 -0.165470083943E+04 0.11311E-03 -0.98933E-04 2478 0.198E-02 0.142E-01
RMM: 11 -0.165470053593E+04 0.30350E-03 -0.41676E-04 2421 0.135E-02 0.718E-02
RMM: 12 -0.165470043625E+04 0.99682E-04 -0.11810E-04 2294 0.726E-03 0.270E-02
RMM: 13 -0.165470042568E+04 0.10565E-04 -0.40277E-05 1724 0.346E-03 0.226E-02
RMM: 14 -0.165470040816E+04 0.17524E-04 -0.12911E-05 1407 0.214E-03 0.114E-02
RMM: 15 -0.165470040602E+04 0.21393E-05 -0.61258E-06 1379 0.153E-03
4472 T= 1460. E= -.14738033E+04 F= -.16547004E+04 E0= -.16547135E+04 EK= 0.54154E+02 SP= 0.13E+03 SK= 0.88E-04
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165463684880E+04 0.63559E-01 -0.13116E+00 2420 0.810E-01 0.597E-01
RMM: 2 -0.165474107705E+04 -0.10423E+00 -0.36767E-01 2927 0.310E-01 0.135E+00
RMM: 3 -0.165478137133E+04 -0.40294E-01 -0.52764E-02 2591 0.130E-01 0.176E+00
RMM: 4 -0.165517260391E+04 -0.39123E+00 -0.45413E-02 2554 0.107E-01 0.318E+00
RMM: 5 -0.165469079936E+04 0.48180E+00 -0.21407E-02 2491 0.838E-02 0.693E-01
RMM: 6 -0.165467949650E+04 0.11303E-01 -0.89945E-03 2492 0.554E-02 0.426E-01
RMM: 7 -0.165468637910E+04 -0.68826E-02 -0.53147E-03 2537 0.382E-02 0.487E-01
RMM: 8 -0.165467826776E+04 0.81113E-02 -0.34113E-03 2528 0.312E-02 0.314E-01
RMM: 9 -0.165467530695E+04 0.29608E-02 -0.17126E-03 2510 0.239E-02 0.186E-01
RMM: 10 -0.165467489606E+04 0.41088E-03 -0.95311E-04 2489 0.187E-02 0.134E-01
RMM: 11 -0.165467437188E+04 0.52418E-03 -0.39711E-04 2433 0.129E-02 0.718E-02
RMM: 12 -0.165467423932E+04 0.13255E-03 -0.11033E-04 2269 0.693E-03 0.331E-02
RMM: 13 -0.165467421807E+04 0.21257E-04 -0.39433E-05 1707 0.361E-03 0.153E-02
RMM: 14 -0.165467421738E+04 0.68515E-06 -0.12999E-05 1388 0.218E-03
4473 T= 1460. E= -.14737791E+04 F= -.16546742E+04 E0= -.16546894E+04 EK= 0.54155E+02 SP= 0.13E+03 SK= 0.17E-03
Information: wavefunction orthogonal band 1206 0.8907
Information: wavefunction orthogonal band 1207 0.8588
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165431726982E+04 0.35695E+00 -0.13357E+00 2421 0.818E-01 0.570E-01
RMM: 2 -0.165456206552E+04 -0.24480E+00 -0.38643E-01 2910 0.315E-01 0.243E+00
RMM: 3 -0.165438300607E+04 0.17906E+00 -0.56187E-02 2557 0.136E-01 0.103E+00
RMM: 4 -0.165469128379E+04 -0.30828E+00 -0.38933E-02 2565 0.101E-01 0.253E+00
RMM: 5 -0.165437287273E+04 0.31841E+00 -0.18471E-02 2481 0.758E-02 0.651E-01
RMM: 6 -0.165436398961E+04 0.88831E-02 -0.80217E-03 2495 0.525E-02 0.475E-01
RMM: 7 -0.165436162684E+04 0.23628E-02 -0.51238E-03 2574 0.345E-02 0.326E-01
RMM: 8 -0.165436218382E+04 -0.55698E-03 -0.34960E-03 2559 0.305E-02 0.370E-01
RMM: 9 -0.165435755527E+04 0.46285E-02 -0.22408E-03 2548 0.247E-02 0.216E-01
RMM: 10 -0.165435597964E+04 0.15756E-02 -0.93301E-04 2465 0.195E-02 0.120E-01
RMM: 11 -0.165435567857E+04 0.30107E-03 -0.29937E-04 2382 0.116E-02 0.677E-02
RMM: 12 -0.165435560223E+04 0.76334E-04 -0.87611E-05 2210 0.642E-03 0.254E-02
RMM: 13 -0.165435559036E+04 0.11876E-04 -0.27842E-05 1616 0.307E-03 0.117E-02
RMM: 14 -0.165435559057E+04 -0.21658E-06 -0.94218E-06 1380 0.185E-03
4474 T= 1453. E= -.14737480E+04 F= -.16543556E+04 E0= -.16543712E+04 EK= 0.53906E+02 SP= 0.13E+03 SK= 0.14E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165408515787E+04 0.27043E+00 -0.13339E+00 2422 0.811E-01 0.530E-01
RMM: 2 -0.165421992850E+04 -0.13477E+00 -0.38952E-01 2935 0.312E-01 0.156E+00
RMM: 3 -0.165417916528E+04 0.40763E-01 -0.51143E-02 2587 0.129E-01 0.137E+00
RMM: 4 -0.165435727856E+04 -0.17811E+00 -0.39919E-02 2527 0.104E-01 0.225E+00
RMM: 5 -0.165422853706E+04 0.12874E+00 -0.22094E-02 2510 0.800E-02 0.136E+00
RMM: 6 -0.165412698220E+04 0.10155E+00 -0.91615E-03 2474 0.562E-02 0.333E-01
RMM: 7 -0.165412750398E+04 -0.52178E-03 -0.46087E-03 2526 0.380E-02 0.344E-01
RMM: 8 -0.165413185875E+04 -0.43548E-02 -0.36189E-03 2549 0.319E-02 0.398E-01
RMM: 9 -0.165412622687E+04 0.56319E-02 -0.23736E-03 2549 0.255E-02 0.193E-01
RMM: 10 -0.165412470436E+04 0.15225E-02 -0.93206E-04 2474 0.185E-02 0.124E-01
RMM: 11 -0.165412433599E+04 0.36837E-03 -0.33349E-04 2423 0.118E-02 0.637E-02
RMM: 12 -0.165412424949E+04 0.86504E-04 -0.10890E-04 2295 0.673E-03 0.353E-02
RMM: 13 -0.165412419644E+04 0.53049E-04 -0.38786E-05 1697 0.369E-03 0.157E-02
RMM: 14 -0.165412419200E+04 0.44400E-05 -0.11567E-05 1383 0.213E-03
4475 T= 1449. E= -.14737421E+04 F= -.16541242E+04 E0= -.16541378E+04 EK= 0.53760E+02 SP= 0.13E+03 SK= 0.41E-02
Information: wavefunction orthogonal band 1208 0.8981
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165407989829E+04 0.44298E-01 -0.12895E+00 2423 0.791E-01 0.549E-01
RMM: 2 -0.165417158878E+04 -0.91690E-01 -0.38197E-01 2940 0.306E-01 0.116E+00
RMM: 3 -0.165421094544E+04 -0.39357E-01 -0.50396E-02 2600 0.127E-01 0.169E+00
RMM: 4 -0.165440119889E+04 -0.19025E+00 -0.38732E-02 2556 0.997E-02 0.226E+00
RMM: 5 -0.165418418854E+04 0.21701E+00 -0.20327E-02 2502 0.773E-02 0.116E+00
RMM: 6 -0.165412231015E+04 0.61878E-01 -0.10221E-02 2500 0.578E-02 0.343E-01
RMM: 7 -0.165413008705E+04 -0.77769E-02 -0.62159E-03 2599 0.374E-02 0.462E-01
RMM: 8 -0.165412342385E+04 0.66632E-02 -0.38329E-03 2539 0.319E-02 0.383E-01
RMM: 9 -0.165411939683E+04 0.40270E-02 -0.20596E-03 2509 0.265E-02 0.185E-01
RMM: 10 -0.165411901739E+04 0.37945E-03 -0.88510E-04 2453 0.194E-02 0.122E-01
RMM: 11 -0.165411878034E+04 0.23705E-03 -0.32043E-04 2403 0.122E-02 0.654E-02
RMM: 12 -0.165411869298E+04 0.87359E-04 -0.10957E-04 2303 0.670E-03 0.316E-02
RMM: 13 -0.165411866895E+04 0.24028E-04 -0.36258E-05 1673 0.349E-03 0.192E-02
RMM: 14 -0.165411865599E+04 0.12957E-04 -0.12823E-05 1390 0.212E-03 0.117E-02
RMM: 15 -0.165411865399E+04 0.20046E-05 -0.56801E-06 1370 0.148E-03
4476 T= 1452. E= -.14737572E+04 F= -.16541187E+04 E0= -.16541288E+04 EK= 0.53864E+02 SP= 0.13E+03 SK= 0.83E-02
Information: wavefunction orthogonal band 1204 0.8782
Information: wavefunction orthogonal band 1210 0.8594
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165411138282E+04 0.72732E-02 -0.12795E+00 2425 0.788E-01 0.580E-01
RMM: 2 -0.165415188860E+04 -0.40506E-01 -0.36999E-01 2947 0.302E-01 0.442E-01
RMM: 3 -0.165473811900E+04 -0.58623E+00 -0.73747E-02 2550 0.146E-01 0.364E+00
RMM: 4 -0.165434977556E+04 0.38834E+00 -0.33639E-02 2460 0.109E-01 0.211E+00
RMM: 5 -0.165415562476E+04 0.19415E+00 -0.12112E-02 2522 0.677E-02 0.505E-01
RMM: 6 -0.165415884566E+04 -0.32209E-02 -0.80245E-03 2559 0.469E-02 0.484E-01
RMM: 7 -0.165415090839E+04 0.79373E-02 -0.39420E-03 2485 0.356E-02 0.240E-01
RMM: 8 -0.165415083603E+04 0.72358E-04 -0.14795E-03 2445 0.241E-02 0.193E-01
RMM: 9 -0.165415482295E+04 -0.39869E-02 -0.16232E-03 2572 0.208E-02 0.316E-01
RMM: 10 -0.165415155702E+04 0.32659E-02 -0.15520E-03 2629 0.197E-02 0.220E-01
RMM: 11 -0.165414965399E+04 0.19030E-02 -0.63599E-04 2499 0.146E-02 0.657E-02
RMM: 12 -0.165414955247E+04 0.10152E-03 -0.13874E-04 2284 0.774E-03 0.431E-02
RMM: 13 -0.165414950871E+04 0.43762E-04 -0.43531E-05 1730 0.386E-03 0.178E-02
RMM: 14 -0.165414950670E+04 0.20028E-05 -0.14400E-05 1429 0.217E-03
4477 T= 1457. E= -.14737752E+04 F= -.16541495E+04 E0= -.16541570E+04 EK= 0.54045E+02 SP= 0.13E+03 SK= 0.14E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165390084693E+04 0.24866E+00 -0.13316E+00 2422 0.811E-01 0.595E-01
RMM: 2 -0.165395836590E+04 -0.57519E-01 -0.37632E-01 2937 0.306E-01 0.798E-01
RMM: 3 -0.165422883161E+04 -0.27047E+00 -0.58116E-02 2584 0.134E-01 0.302E+00
RMM: 4 -0.165399740631E+04 0.23143E+00 -0.28898E-02 2476 0.101E-01 0.115E+00
RMM: 5 -0.165394169201E+04 0.55714E-01 -0.10076E-02 2470 0.641E-02 0.298E-01
RMM: 6 -0.165398214306E+04 -0.40451E-01 -0.65796E-03 2601 0.388E-02 0.823E-01
RMM: 7 -0.165394779556E+04 0.34348E-01 -0.38932E-03 2524 0.311E-02 0.494E-01
RMM: 8 -0.165394436325E+04 0.34323E-02 -0.36169E-03 2632 0.299E-02 0.337E-01
RMM: 9 -0.165394020501E+04 0.41582E-02 -0.18085E-03 2520 0.244E-02 0.186E-01
RMM: 10 -0.165394025195E+04 -0.46941E-04 -0.10554E-03 2511 0.195E-02 0.161E-01
RMM: 11 -0.165393969307E+04 0.55888E-03 -0.46433E-04 2447 0.141E-02 0.790E-02
RMM: 12 -0.165393954620E+04 0.14686E-03 -0.11984E-04 2292 0.752E-03 0.313E-02
RMM: 13 -0.165393952848E+04 0.17727E-04 -0.32717E-05 1651 0.350E-03 0.183E-02
RMM: 14 -0.165393952465E+04 0.38219E-05 -0.12600E-05 1390 0.215E-03
4478 T= 1457. E= -.14737779E+04 F= -.16539395E+04 E0= -.16539460E+04 EK= 0.54039E+02 SP= 0.13E+03 SK= 0.20E-01
Information: wavefunction orthogonal band 1206 0.8876
Information: wavefunction orthogonal band 1208 0.8909
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165342479818E+04 0.51473E+00 -0.13422E+00 2420 0.821E-01 0.612E-01
RMM: 2 -0.165348689075E+04 -0.62093E-01 -0.36506E-01 2909 0.309E-01 0.103E+00
RMM: 3 -0.165370754313E+04 -0.22065E+00 -0.60658E-02 2541 0.140E-01 0.256E+00
RMM: 4 -0.165369772694E+04 0.98162E-02 -0.49633E-02 2602 0.108E-01 0.194E+00
RMM: 5 -0.165369205529E+04 0.56717E-02 -0.32716E-02 2543 0.927E-02 0.221E+00
RMM: 6 -0.165346622160E+04 0.22583E+00 -0.15058E-02 2509 0.689E-02 0.399E-01
RMM: 7 -0.165346429847E+04 0.19231E-02 -0.70610E-03 2543 0.463E-02 0.292E-01
RMM: 8 -0.165346349516E+04 0.80331E-03 -0.20870E-03 2434 0.283E-02 0.234E-01
RMM: 9 -0.165346762740E+04 -0.41322E-02 -0.23922E-03 2589 0.242E-02 0.316E-01
RMM: 10 -0.165346279367E+04 0.48337E-02 -0.15847E-03 2571 0.213E-02 0.177E-01
RMM: 11 -0.165346205368E+04 0.74000E-03 -0.52634E-04 2448 0.151E-02 0.726E-02
RMM: 12 -0.165346198310E+04 0.70583E-04 -0.16390E-04 2312 0.860E-03 0.345E-02
RMM: 13 -0.165346196476E+04 0.18331E-04 -0.47288E-05 1833 0.422E-03 0.249E-02
RMM: 14 -0.165346195347E+04 0.11295E-04 -0.20775E-05 1518 0.259E-03 0.154E-02
RMM: 15 -0.165346194754E+04 0.59305E-05 -0.73952E-06 1380 0.167E-03
4479 T= 1451. E= -.14737596E+04 F= -.16534619E+04 E0= -.16534685E+04 EK= 0.53825E+02 SP= 0.13E+03 SK= 0.28E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165290987459E+04 0.55208E+00 -0.13754E+00 2426 0.817E-01 0.595E-01
RMM: 2 -0.165295878354E+04 -0.48909E-01 -0.37860E-01 2935 0.310E-01 0.642E-01
RMM: 3 -0.165331423495E+04 -0.35545E+00 -0.64893E-02 2574 0.141E-01 0.309E+00
RMM: 4 -0.165327175422E+04 0.42481E-01 -0.37086E-02 2522 0.105E-01 0.253E+00
RMM: 5 -0.165296658004E+04 0.30517E+00 -0.16806E-02 2476 0.776E-02 0.727E-01
RMM: 6 -0.165296104129E+04 0.55387E-02 -0.96534E-03 2553 0.527E-02 0.510E-01
RMM: 7 -0.165295315171E+04 0.78896E-02 -0.43011E-03 2488 0.375E-02 0.333E-01
RMM: 8 -0.165295115310E+04 0.19986E-02 -0.18251E-03 2445 0.265E-02 0.274E-01
RMM: 9 -0.165295426870E+04 -0.31156E-02 -0.21014E-03 2611 0.232E-02 0.304E-01
RMM: 10 -0.165295093913E+04 0.33296E-02 -0.17236E-03 2624 0.213E-02 0.202E-01
RMM: 11 -0.165294960614E+04 0.13330E-02 -0.71068E-04 2492 0.158E-02 0.806E-02
RMM: 12 -0.165294939580E+04 0.21034E-03 -0.19515E-04 2328 0.893E-03 0.469E-02
RMM: 13 -0.165294931963E+04 0.76176E-04 -0.48839E-05 1842 0.456E-03 0.184E-02
RMM: 14 -0.165294931450E+04 0.51267E-05 -0.14350E-05 1424 0.234E-03
4480 T= 1445. E= -.14737400E+04 F= -.16529493E+04 E0= -.16529555E+04 EK= 0.53619E+02 SP= 0.13E+03 SK= 0.38E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165257697410E+04 0.37235E+00 -0.13906E+00 2431 0.803E-01 0.571E-01
RMM: 2 -0.165262209970E+04 -0.45126E-01 -0.41201E-01 2948 0.313E-01 0.464E-01
RMM: 3 -0.165322874436E+04 -0.60664E+00 -0.75125E-02 2560 0.149E-01 0.422E+00
RMM: 4 -0.165276208618E+04 0.46666E+00 -0.33675E-02 2461 0.110E-01 0.170E+00
RMM: 5 -0.165263552457E+04 0.12656E+00 -0.13282E-02 2535 0.703E-02 0.615E-01
RMM: 6 -0.165263020092E+04 0.53237E-02 -0.87904E-03 2558 0.483E-02 0.474E-01
RMM: 7 -0.165262418392E+04 0.60170E-02 -0.42975E-03 2487 0.364E-02 0.397E-01
RMM: 8 -0.165262136794E+04 0.28160E-02 -0.16180E-03 2435 0.255E-02 0.201E-01
RMM: 9 -0.165262722821E+04 -0.58603E-02 -0.22333E-03 2625 0.226E-02 0.376E-01
RMM: 10 -0.165262091815E+04 0.63101E-02 -0.14963E-03 2582 0.209E-02 0.154E-01
RMM: 11 -0.165262022823E+04 0.68992E-03 -0.54398E-04 2459 0.148E-02 0.651E-02
RMM: 12 -0.165262019102E+04 0.37215E-04 -0.15563E-04 2301 0.822E-03 0.498E-02
RMM: 13 -0.165262009635E+04 0.94667E-04 -0.55234E-05 1901 0.409E-03 0.185E-02
RMM: 14 -0.165262008891E+04 0.74412E-05 -0.13523E-05 1402 0.225E-03
4481 T= 1445. E= -.14737445E+04 F= -.16526201E+04 E0= -.16526250E+04 EK= 0.53620E+02 SP= 0.13E+03 SK= 0.50E-01
Information: wavefunction orthogonal band 1202 0.8960
Information: wavefunction orthogonal band 1203 0.8990
Information: wavefunction orthogonal band 1204 0.8993
Information: wavefunction orthogonal band 1209 0.8685
Information: wavefunction orthogonal band 1210 0.8813
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165239876889E+04 0.22133E+00 -0.12699E+00 2421 0.785E-01 0.564E-01
RMM: 2 -0.165243907247E+04 -0.40304E-01 -0.37468E-01 2944 0.304E-01 0.440E-01
RMM: 3 -0.165311376496E+04 -0.67469E+00 -0.75633E-02 2568 0.148E-01 0.469E+00
RMM: 4 -0.165250754391E+04 0.60622E+00 -0.35962E-02 2468 0.113E-01 0.113E+00
RMM: 5 -0.165252367025E+04 -0.16126E-01 -0.15698E-02 2543 0.737E-02 0.132E+00
RMM: 6 -0.165244108019E+04 0.82590E-01 -0.75651E-03 2478 0.476E-02 0.407E-01
RMM: 7 -0.165244144834E+04 -0.36814E-03 -0.45054E-03 2509 0.395E-02 0.344E-01
RMM: 8 -0.165244396870E+04 -0.25204E-02 -0.25783E-03 2524 0.272E-02 0.353E-01
RMM: 9 -0.165243949379E+04 0.44749E-02 -0.16762E-03 2533 0.216E-02 0.220E-01
RMM: 10 -0.165243877656E+04 0.71723E-03 -0.11300E-03 2542 0.190E-02 0.201E-01
RMM: 11 -0.165243777683E+04 0.99973E-03 -0.50678E-04 2459 0.149E-02 0.633E-02
RMM: 12 -0.165243776243E+04 0.14394E-04 -0.15992E-04 2320 0.830E-03 0.447E-02
RMM: 13 -0.165243769244E+04 0.69989E-04 -0.53844E-05 1912 0.419E-03 0.214E-02
RMM: 14 -0.165243768149E+04 0.10955E-04 -0.14959E-05 1410 0.236E-03 0.133E-02
RMM: 15 -0.165243767952E+04 0.19704E-05 -0.66208E-06 1373 0.152E-03
4482 T= 1450. E= -.14737644E+04 F= -.16524377E+04 E0= -.16524413E+04 EK= 0.53801E+02 SP= 0.12E+03 SK= 0.64E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165217424773E+04 0.26343E+00 -0.13142E+00 2420 0.813E-01 0.589E-01
RMM: 2 -0.165225858714E+04 -0.84339E-01 -0.35657E-01 2915 0.310E-01 0.129E+00
RMM: 3 -0.165232363893E+04 -0.65052E-01 -0.52509E-02 2609 0.130E-01 0.184E+00
RMM: 4 -0.165240905153E+04 -0.85413E-01 -0.26856E-02 2521 0.922E-02 0.205E+00
RMM: 5 -0.165221641322E+04 0.19264E+00 -0.10166E-02 2466 0.612E-02 0.380E-01
RMM: 6 -0.165222092414E+04 -0.45109E-02 -0.67732E-03 2544 0.434E-02 0.452E-01
RMM: 7 -0.165221325784E+04 0.76663E-02 -0.33847E-03 2496 0.328E-02 0.310E-01
RMM: 8 -0.165221412401E+04 -0.86617E-03 -0.20632E-03 2521 0.259E-02 0.253E-01
RMM: 9 -0.165221535844E+04 -0.12344E-02 -0.18979E-03 2608 0.214E-02 0.290E-01
RMM: 10 -0.165221150120E+04 0.38572E-02 -0.11867E-03 2569 0.188E-02 0.122E-01
RMM: 11 -0.165221117152E+04 0.32968E-03 -0.43767E-04 2468 0.130E-02 0.674E-02
RMM: 12 -0.165221102933E+04 0.14219E-03 -0.12291E-04 2299 0.703E-03 0.415E-02
RMM: 13 -0.165221097239E+04 0.56932E-04 -0.35092E-05 1685 0.375E-03 0.176E-02
RMM: 14 -0.165221096795E+04 0.44400E-05 -0.11072E-05 1378 0.207E-03
4483 T= 1456. E= -.14737653E+04 F= -.16522110E+04 E0= -.16522132E+04 EK= 0.54002E+02 SP= 0.12E+03 SK= 0.78E-01
Information: wavefunction orthogonal band 1209 0.8939
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165189165567E+04 0.31932E+00 -0.13880E+00 2422 0.848E-01 0.623E-01
RMM: 2 -0.165200214160E+04 -0.11049E+00 -0.35176E-01 2901 0.315E-01 0.158E+00
RMM: 3 -0.165202994994E+04 -0.27808E-01 -0.54354E-02 2584 0.133E-01 0.178E+00
RMM: 4 -0.165220764875E+04 -0.17770E+00 -0.32858E-02 2606 0.935E-02 0.210E+00
RMM: 5 -0.165194603583E+04 0.26161E+00 -0.14655E-02 2484 0.674E-02 0.743E-01
RMM: 6 -0.165193225514E+04 0.13781E-01 -0.82282E-03 2521 0.492E-02 0.409E-01
RMM: 7 -0.165193082311E+04 0.14320E-02 -0.40511E-03 2520 0.361E-02 0.334E-01
RMM: 8 -0.165193574630E+04 -0.49232E-02 -0.36156E-03 2582 0.307E-02 0.401E-01
RMM: 9 -0.165192964534E+04 0.61010E-02 -0.22393E-03 2556 0.253E-02 0.238E-01
RMM: 10 -0.165192773214E+04 0.19132E-02 -0.11679E-03 2512 0.205E-02 0.125E-01
RMM: 11 -0.165192742585E+04 0.30628E-03 -0.41266E-04 2412 0.136E-02 0.642E-02
RMM: 12 -0.165192733793E+04 0.87924E-04 -0.10646E-04 2264 0.710E-03 0.259E-02
RMM: 13 -0.165192733101E+04 0.69158E-05 -0.33510E-05 1667 0.335E-03
4484 T= 1461. E= -.14737528E+04 F= -.16519273E+04 E0= -.16519288E+04 EK= 0.54201E+02 SP= 0.12E+03 SK= 0.92E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165168975966E+04 0.23758E+00 -0.14102E+00 2422 0.853E-01 0.636E-01
RMM: 2 -0.165179881509E+04 -0.10906E+00 -0.38070E-01 2904 0.319E-01 0.153E+00
RMM: 3 -0.165185106974E+04 -0.52255E-01 -0.57351E-02 2573 0.137E-01 0.193E+00
RMM: 4 -0.165201509580E+04 -0.16403E+00 -0.42334E-02 2602 0.103E-01 0.204E+00
RMM: 5 -0.165180096838E+04 0.21413E+00 -0.20103E-02 2505 0.762E-02 0.137E+00
RMM: 6 -0.165173202114E+04 0.68947E-01 -0.13434E-02 2535 0.628E-02 0.409E-01
RMM: 7 -0.165173192568E+04 0.95465E-04 -0.49155E-03 2507 0.413E-02 0.373E-01
RMM: 8 -0.165174088163E+04 -0.89560E-02 -0.41632E-03 2562 0.332E-02 0.463E-01
RMM: 9 -0.165173052808E+04 0.10354E-01 -0.24314E-03 2541 0.268E-02 0.225E-01
RMM: 10 -0.165172940155E+04 0.11265E-02 -0.13940E-03 2517 0.221E-02 0.159E-01
RMM: 11 -0.165172891717E+04 0.48438E-03 -0.56478E-04 2453 0.154E-02 0.843E-02
RMM: 12 -0.165172873544E+04 0.18174E-03 -0.17196E-04 2304 0.867E-03 0.389E-02
RMM: 13 -0.165172870735E+04 0.28086E-04 -0.51514E-05 1886 0.437E-03 0.216E-02
RMM: 14 -0.165172869695E+04 0.10402E-04 -0.20382E-05 1504 0.253E-03 0.152E-02
RMM: 15 -0.165172868984E+04 0.71145E-05 -0.75180E-06 1375 0.168E-03
4485 T= 1469. E= -.14737478E+04 F= -.16517287E+04 E0= -.16517318E+04 EK= 0.54515E+02 SP= 0.12E+03 SK= 0.10E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165164511031E+04 0.83587E-01 -0.14303E+00 2423 0.845E-01 0.599E-01
RMM: 2 -0.165168626351E+04 -0.41153E-01 -0.40395E-01 2937 0.321E-01 0.378E-01
RMM: 3 -0.165192857020E+04 -0.24231E+00 -0.74220E-02 2565 0.150E-01 0.219E+00
RMM: 4 -0.165183630065E+04 0.92270E-01 -0.30485E-02 2502 0.978E-02 0.198E+00
RMM: 5 -0.165173731890E+04 0.98982E-01 -0.16394E-02 2507 0.737E-02 0.125E+00
RMM: 6 -0.165170591015E+04 0.31409E-01 -0.75668E-03 2583 0.470E-02 0.631E-01
RMM: 7 -0.165169051933E+04 0.15391E-01 -0.47711E-03 2518 0.387E-02 0.322E-01
RMM: 8 -0.165169539057E+04 -0.48712E-02 -0.34470E-03 2564 0.302E-02 0.429E-01
RMM: 9 -0.165168799605E+04 0.73945E-02 -0.19643E-03 2533 0.238E-02 0.236E-01
RMM: 10 -0.165168745779E+04 0.53827E-03 -0.12817E-03 2523 0.215E-02 0.162E-01
RMM: 11 -0.165168740069E+04 0.57093E-04 -0.78568E-04 2509 0.173E-02 0.116E-01
RMM: 12 -0.165168700120E+04 0.39949E-03 -0.30736E-04 2423 0.111E-02 0.549E-02
RMM: 13 -0.165168691116E+04 0.90043E-04 -0.66949E-05 2136 0.558E-03 0.252E-02
RMM: 14 -0.165168690080E+04 0.10366E-04 -0.19787E-05 1500 0.260E-03 0.145E-02
RMM: 15 -0.165168689842E+04 0.23804E-05 -0.73807E-06 1379 0.163E-03
4486 T= 1483. E= -.14737553E+04 F= -.16516869E+04 E0= -.16516954E+04 EK= 0.55004E+02 SP= 0.12E+03 SK= 0.11E+00
Information: wavefunction orthogonal band 1208 0.8935
Information: wavefunction orthogonal band 1209 0.8744
Information: wavefunction orthogonal band 1210 0.8640
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165175045888E+04 -0.63558E-01 -0.14585E+00 2424 0.856E-01 0.636E-01
RMM: 2 -0.165181616658E+04 -0.65708E-01 -0.40080E-01 2931 0.323E-01 0.843E-01
RMM: 3 -0.165206164059E+04 -0.24547E+00 -0.63844E-02 2581 0.141E-01 0.270E+00
RMM: 4 -0.165229098610E+04 -0.22935E+00 -0.46858E-02 2495 0.119E-01 0.336E+00
RMM: 5 -0.165181139314E+04 0.47959E+00 -0.21893E-02 2482 0.890E-02 0.670E-01
RMM: 6 -0.165179969922E+04 0.11694E-01 -0.92426E-03 2534 0.559E-02 0.410E-01
RMM: 7 -0.165179457676E+04 0.51225E-02 -0.38725E-03 2517 0.351E-02 0.298E-01
RMM: 8 -0.165179653956E+04 -0.19628E-02 -0.29509E-03 2532 0.291E-02 0.375E-01
RMM: 9 -0.165179490135E+04 0.16382E-02 -0.24091E-03 2605 0.246E-02 0.242E-01
RMM: 10 -0.165179240440E+04 0.24969E-02 -0.13547E-03 2545 0.202E-02 0.147E-01
RMM: 11 -0.165179185026E+04 0.55415E-03 -0.56025E-04 2469 0.148E-02 0.843E-02
RMM: 12 -0.165179162657E+04 0.22369E-03 -0.17430E-04 2326 0.853E-03 0.430E-02
RMM: 13 -0.165179157234E+04 0.54222E-04 -0.50313E-05 1924 0.445E-03 0.237E-02
RMM: 14 -0.165179155619E+04 0.16157E-04 -0.15671E-05 1432 0.247E-03 0.120E-02
RMM: 15 -0.165179155547E+04 0.71913E-06 -0.70026E-06 1369 0.162E-03
4487 T= 1500. E= -.14737602E+04 F= -.16517916E+04 E0= -.16518086E+04 EK= 0.55664E+02 SP= 0.12E+03 SK= 0.12E+00
Information: wavefunction orthogonal band 1204 0.8761
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165200586141E+04 -0.21431E+00 -0.14101E+00 2420 0.845E-01 0.641E-01
RMM: 2 -0.165211045910E+04 -0.10460E+00 -0.38932E-01 2915 0.318E-01 0.123E+00
RMM: 3 -0.165218249502E+04 -0.72036E-01 -0.59821E-02 2599 0.137E-01 0.203E+00
RMM: 4 -0.165263656885E+04 -0.45407E+00 -0.53776E-02 2535 0.118E-01 0.342E+00
RMM: 5 -0.165211511545E+04 0.52145E+00 -0.32547E-02 2515 0.991E-02 0.125E+00
RMM: 6 -0.165204727024E+04 0.67845E-01 -0.12671E-02 2488 0.671E-02 0.325E-01
RMM: 7 -0.165205194363E+04 -0.46734E-02 -0.63273E-03 2562 0.430E-02 0.396E-01
RMM: 8 -0.165205590914E+04 -0.39655E-02 -0.44913E-03 2548 0.340E-02 0.453E-01
RMM: 9 -0.165204634434E+04 0.95648E-02 -0.21557E-03 2508 0.266E-02 0.192E-01
RMM: 10 -0.165204691175E+04 -0.56740E-03 -0.13686E-03 2528 0.212E-02 0.194E-01
RMM: 11 -0.165204574348E+04 0.11683E-02 -0.59245E-04 2469 0.152E-02 0.834E-02
RMM: 12 -0.165204557792E+04 0.16556E-03 -0.17046E-04 2316 0.872E-03 0.392E-02
RMM: 13 -0.165204554171E+04 0.36210E-04 -0.48783E-05 1826 0.433E-03 0.191E-02
RMM: 14 -0.165204553804E+04 0.36654E-05 -0.19596E-05 1504 0.248E-03
4488 T= 1522. E= -.14737675E+04 F= -.16520455E+04 E0= -.16520703E+04 EK= 0.56477E+02 SP= 0.12E+03 SK= 0.11E+00
Information: wavefunction orthogonal band 1206 0.8738
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165237367698E+04 -0.32814E+00 -0.13580E+00 2421 0.836E-01 0.604E-01
RMM: 2 -0.165244291177E+04 -0.69235E-01 -0.36062E-01 2899 0.310E-01 0.795E-01
RMM: 3 -0.165262711346E+04 -0.18420E+00 -0.60676E-02 2569 0.136E-01 0.203E+00
RMM: 4 -0.165247755050E+04 0.14956E+00 -0.34411E-02 2479 0.104E-01 0.109E+00
RMM: 5 -0.165241661676E+04 0.60934E-01 -0.10939E-02 2461 0.657E-02 0.453E-01
RMM: 6 -0.165245787601E+04 -0.41259E-01 -0.66135E-03 2625 0.393E-02 0.119E+00
RMM: 7 -0.165241386885E+04 0.44007E-01 -0.45011E-03 2525 0.363E-02 0.357E-01
RMM: 8 -0.165242144580E+04 -0.75769E-02 -0.43093E-03 2628 0.340E-02 0.473E-01
RMM: 9 -0.165241250798E+04 0.89378E-02 -0.24688E-03 2553 0.266E-02 0.225E-01
RMM: 10 -0.165241120549E+04 0.13025E-02 -0.13697E-03 2511 0.225E-02 0.133E-01
RMM: 11 -0.165241078205E+04 0.42344E-03 -0.46052E-04 2425 0.147E-02 0.565E-02
RMM: 12 -0.165241073529E+04 0.46758E-04 -0.12751E-04 2318 0.732E-03 0.367E-02
RMM: 13 -0.165241069393E+04 0.41356E-04 -0.39703E-05 1727 0.379E-03 0.220E-02
RMM: 14 -0.165241068045E+04 0.13486E-04 -0.14787E-05 1406 0.234E-03 0.137E-02
RMM: 15 -0.165241067781E+04 0.26380E-05 -0.67355E-06 1379 0.162E-03
4489 T= 1547. E= -.14737767E+04 F= -.16524107E+04 E0= -.16524393E+04 EK= 0.57388E+02 SP= 0.12E+03 SK= 0.99E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165276297719E+04 -0.35230E+00 -0.14626E+00 2420 0.855E-01 0.632E-01
RMM: 2 -0.165283769158E+04 -0.74714E-01 -0.41509E-01 2921 0.323E-01 0.109E+00
RMM: 3 -0.165301387382E+04 -0.17618E+00 -0.60545E-02 2570 0.140E-01 0.235E+00
RMM: 4 -0.165292514104E+04 0.88733E-01 -0.27965E-02 2575 0.918E-02 0.134E+00
RMM: 5 -0.165283111809E+04 0.94023E-01 -0.10430E-02 2485 0.592E-02 0.816E-01
RMM: 6 -0.165281220661E+04 0.18911E-01 -0.70992E-03 2515 0.459E-02 0.415E-01
RMM: 7 -0.165281046912E+04 0.17375E-02 -0.47846E-03 2561 0.367E-02 0.379E-01
RMM: 8 -0.165281443998E+04 -0.39709E-02 -0.36205E-03 2578 0.308E-02 0.411E-01
RMM: 9 -0.165280697360E+04 0.74664E-02 -0.22277E-03 2547 0.252E-02 0.238E-01
RMM: 10 -0.165280636283E+04 0.61077E-03 -0.13120E-03 2515 0.220E-02 0.174E-01
RMM: 11 -0.165280577973E+04 0.58310E-03 -0.50144E-04 2431 0.152E-02 0.668E-02
RMM: 12 -0.165280571524E+04 0.64497E-04 -0.13236E-04 2298 0.786E-03 0.352E-02
RMM: 13 -0.165280569360E+04 0.21639E-04 -0.35580E-05 1681 0.382E-03 0.183E-02
RMM: 14 -0.165280569375E+04 -0.15069E-06 -0.14184E-05 1412 0.225E-03
4490 T= 1571. E= -.14737927E+04 F= -.16528057E+04 E0= -.16528361E+04 EK= 0.58285E+02 SP= 0.12E+03 SK= 0.79E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165307164931E+04 -0.26596E+00 -0.15996E+00 2429 0.874E-01 0.637E-01
RMM: 2 -0.165312550873E+04 -0.53859E-01 -0.46224E-01 2938 0.335E-01 0.556E-01
RMM: 3 -0.165375220079E+04 -0.62669E+00 -0.83912E-02 2556 0.158E-01 0.413E+00
RMM: 4 -0.165335195676E+04 0.40024E+00 -0.40628E-02 2464 0.120E-01 0.227E+00
RMM: 5 -0.165313565884E+04 0.21630E+00 -0.16699E-02 2494 0.791E-02 0.647E-01
RMM: 6 -0.165313162914E+04 0.40297E-02 -0.92446E-03 2514 0.547E-02 0.490E-01
RMM: 7 -0.165312654102E+04 0.50881E-02 -0.50419E-03 2547 0.369E-02 0.374E-01
RMM: 8 -0.165312296520E+04 0.35758E-02 -0.23597E-03 2508 0.261E-02 0.292E-01
RMM: 9 -0.165312379164E+04 -0.82644E-03 -0.20181E-03 2575 0.235E-02 0.280E-01
RMM: 10 -0.165312173683E+04 0.20548E-02 -0.18738E-03 2616 0.227E-02 0.209E-01
RMM: 11 -0.165312034963E+04 0.13872E-02 -0.75250E-04 2492 0.169E-02 0.760E-02
RMM: 12 -0.165312022162E+04 0.12801E-03 -0.20146E-04 2357 0.901E-03 0.497E-02
RMM: 13 -0.165312011918E+04 0.10244E-03 -0.58346E-05 2023 0.471E-03 0.232E-02
RMM: 14 -0.165312010640E+04 0.12786E-04 -0.17914E-05 1478 0.261E-03 0.123E-02
RMM: 15 -0.165312010571E+04 0.68669E-06 -0.66504E-06 1377 0.158E-03
4491 T= 1592. E= -.14737984E+04 F= -.16531201E+04 E0= -.16531519E+04 EK= 0.59051E+02 SP= 0.12E+03 SK= 0.56E-01
Information: wavefunction orthogonal band 1200 0.8793
Information: wavefunction orthogonal band 1209 0.8795
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165325458769E+04 -0.13448E+00 -0.16637E+00 2426 0.896E-01 0.641E-01
RMM: 2 -0.165331278604E+04 -0.58198E-01 -0.48425E-01 2941 0.343E-01 0.540E-01
RMM: 3 -0.165383074972E+04 -0.51796E+00 -0.85587E-02 2560 0.159E-01 0.296E+00
RMM: 4 -0.165334696996E+04 0.48378E+00 -0.39644E-02 2454 0.117E-01 0.108E+00
RMM: 5 -0.165336689043E+04 -0.19920E-01 -0.14601E-02 2562 0.695E-02 0.139E+00
RMM: 6 -0.165331564119E+04 0.51249E-01 -0.68803E-03 2553 0.436E-02 0.521E-01
RMM: 7 -0.165330904410E+04 0.65971E-02 -0.39292E-03 2483 0.375E-02 0.350E-01
RMM: 8 -0.165331189753E+04 -0.28534E-02 -0.26701E-03 2526 0.275E-02 0.358E-01
RMM: 9 -0.165330684477E+04 0.50528E-02 -0.19280E-03 2553 0.237E-02 0.230E-01
RMM: 10 -0.165330626434E+04 0.58044E-03 -0.13912E-03 2557 0.214E-02 0.175E-01
RMM: 11 -0.165330542960E+04 0.83474E-03 -0.66297E-04 2493 0.160E-02 0.845E-02
RMM: 12 -0.165330529544E+04 0.13415E-03 -0.19431E-04 2329 0.901E-03 0.507E-02
RMM: 13 -0.165330521448E+04 0.80962E-04 -0.56255E-05 2025 0.489E-03 0.246E-02
RMM: 14 -0.165330520358E+04 0.10898E-04 -0.18173E-05 1471 0.255E-03 0.155E-02
RMM: 15 -0.165330520113E+04 0.24473E-05 -0.78095E-06 1379 0.172E-03
4492 T= 1607. E= -.14737867E+04 F= -.16533052E+04 E0= -.16533379E+04 EK= 0.59621E+02 SP= 0.12E+03 SK= 0.33E-01
Information: wavefunction orthogonal band 1205 0.8924
Information: wavefunction orthogonal band 1206 0.8965
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165338356111E+04 -0.78358E-01 -0.16435E+00 2421 0.911E-01 0.681E-01
RMM: 2 -0.165347220520E+04 -0.88644E-01 -0.46192E-01 2931 0.340E-01 0.962E-01
RMM: 3 -0.165368822850E+04 -0.21602E+00 -0.72485E-02 2564 0.151E-01 0.230E+00
RMM: 4 -0.165404522321E+04 -0.35699E+00 -0.55889E-02 2530 0.126E-01 0.427E+00
RMM: 5 -0.165345153277E+04 0.59369E+00 -0.25393E-02 2470 0.958E-02 0.706E-01
RMM: 6 -0.165344158786E+04 0.99449E-02 -0.12438E-02 2517 0.642E-02 0.553E-01
RMM: 7 -0.165343939401E+04 0.21938E-02 -0.56357E-03 2497 0.426E-02 0.444E-01
RMM: 8 -0.165344045605E+04 -0.10620E-02 -0.39876E-03 2537 0.340E-02 0.446E-01
RMM: 9 -0.165343204794E+04 0.84081E-02 -0.20935E-03 2507 0.248E-02 0.198E-01
RMM: 10 -0.165343165549E+04 0.39244E-03 -0.12260E-03 2498 0.217E-02 0.169E-01
RMM: 11 -0.165343108675E+04 0.56875E-03 -0.63861E-04 2476 0.161E-02 0.875E-02
RMM: 12 -0.165343097717E+04 0.10958E-03 -0.20194E-04 2367 0.924E-03 0.546E-02
RMM: 13 -0.165343086849E+04 0.10867E-03 -0.69989E-05 2129 0.490E-03 0.289E-02
RMM: 14 -0.165343085011E+04 0.18382E-04 -0.24144E-05 1595 0.306E-03 0.152E-02
RMM: 15 -0.165343084740E+04 0.27158E-05 -0.93690E-06 1379 0.193E-03
4493 T= 1618. E= -.14737790E+04 F= -.16534308E+04 E0= -.16534633E+04 EK= 0.60025E+02 SP= 0.12E+03 SK= 0.14E-01
Information: wavefunction orthogonal band 1210 0.8923
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165357394659E+04 -0.14310E+00 -0.15953E+00 2420 0.905E-01 0.663E-01
RMM: 2 -0.165366643162E+04 -0.92485E-01 -0.44329E-01 2922 0.335E-01 0.109E+00
RMM: 3 -0.165383461259E+04 -0.16818E+00 -0.68010E-02 2580 0.147E-01 0.225E+00
RMM: 4 -0.165435385021E+04 -0.51924E+00 -0.59077E-02 2557 0.122E-01 0.406E+00
RMM: 5 -0.165363727283E+04 0.71658E+00 -0.31195E-02 2505 0.100E-01 0.752E-01
RMM: 6 -0.165362896221E+04 0.83106E-02 -0.11397E-02 2518 0.621E-02 0.475E-01
RMM: 7 -0.165362567014E+04 0.32921E-02 -0.54252E-03 2519 0.407E-02 0.417E-01
RMM: 8 -0.165362698559E+04 -0.13154E-02 -0.39501E-03 2545 0.321E-02 0.415E-01
RMM: 9 -0.165361982755E+04 0.71580E-02 -0.20493E-03 2509 0.259E-02 0.196E-01
RMM: 10 -0.165361990169E+04 -0.74143E-04 -0.12726E-03 2512 0.215E-02 0.176E-01
RMM: 11 -0.165361924511E+04 0.65658E-03 -0.62673E-04 2461 0.161E-02 0.724E-02
RMM: 12 -0.165361916611E+04 0.78994E-04 -0.16552E-04 2337 0.862E-03 0.436E-02
RMM: 13 -0.165361911978E+04 0.46333E-04 -0.59842E-05 1994 0.441E-03 0.239E-02
RMM: 14 -0.165361910989E+04 0.98918E-05 -0.20538E-05 1514 0.276E-03
4494 T= 1627. E= -.14737834E+04 F= -.16536191E+04 E0= -.16536503E+04 EK= 0.60365E+02 SP= 0.12E+03 SK= 0.27E-02
Information: wavefunction orthogonal band 1200 0.8980
Information: wavefunction orthogonal band 1207 0.8894
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165383065361E+04 -0.21153E+00 -0.14876E+00 2420 0.886E-01 0.649E-01
RMM: 2 -0.165387366249E+04 -0.43009E-01 -0.39464E-01 2921 0.324E-01 0.456E-01
RMM: 3 -0.165456191632E+04 -0.68825E+00 -0.92291E-02 2548 0.163E-01 0.355E+00
RMM: 4 -0.165399806359E+04 0.56385E+00 -0.43660E-02 2455 0.121E-01 0.136E+00
RMM: 5 -0.165396987791E+04 0.28186E-01 -0.19993E-02 2578 0.761E-02 0.175E+00
RMM: 6 -0.165387630312E+04 0.93575E-01 -0.11660E-02 2489 0.599E-02 0.436E-01
RMM: 7 -0.165387457792E+04 0.17252E-02 -0.60551E-03 2511 0.442E-02 0.335E-01
RMM: 8 -0.165387288809E+04 0.16898E-02 -0.19613E-03 2435 0.278E-02 0.237E-01
RMM: 9 -0.165387504819E+04 -0.21601E-02 -0.17943E-03 2550 0.213E-02 0.278E-01
RMM: 10 -0.165387175475E+04 0.32934E-02 -0.13828E-03 2566 0.206E-02 0.143E-01
RMM: 11 -0.165387129473E+04 0.46002E-03 -0.49311E-04 2436 0.146E-02 0.620E-02
RMM: 12 -0.165387123641E+04 0.58319E-04 -0.14051E-04 2315 0.777E-03 0.414E-02
RMM: 13 -0.165387118910E+04 0.47311E-04 -0.47730E-05 1806 0.399E-03 0.229E-02
RMM: 14 -0.165387117835E+04 0.10753E-04 -0.15232E-05 1418 0.234E-03 0.129E-02
RMM: 15 -0.165387117685E+04 0.14918E-05 -0.63058E-06 1377 0.152E-03
4495 T= 1635. E= -.14737931E+04 F= -.16538712E+04 E0= -.16539013E+04 EK= 0.60637E+02 SP= 0.12E+03 SK= 0.42E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165390887932E+04 -0.37701E-01 -0.15280E+00 2421 0.897E-01 0.643E-01
RMM: 2 -0.165397298417E+04 -0.64105E-01 -0.40346E-01 2904 0.329E-01 0.909E-01
RMM: 3 -0.165429322361E+04 -0.32024E+00 -0.68593E-02 2577 0.147E-01 0.328E+00
RMM: 4 -0.165398631644E+04 0.30691E+00 -0.24245E-02 2453 0.982E-02 0.893E-01
RMM: 5 -0.165397507529E+04 0.11241E-01 -0.10496E-02 2576 0.583E-02 0.707E-01
RMM: 6 -0.165396020655E+04 0.14869E-01 -0.55965E-03 2485 0.425E-02 0.420E-01
RMM: 7 -0.165395569194E+04 0.45146E-02 -0.37896E-03 2518 0.326E-02 0.386E-01
RMM: 8 -0.165395200144E+04 0.36905E-02 -0.17749E-03 2480 0.254E-02 0.220E-01
RMM: 9 -0.165395507924E+04 -0.30778E-02 -0.19412E-03 2610 0.224E-02 0.326E-01
RMM: 10 -0.165395211242E+04 0.29668E-02 -0.16580E-03 2623 0.213E-02 0.200E-01
RMM: 11 -0.165395080344E+04 0.13090E-02 -0.51286E-04 2456 0.147E-02 0.637E-02
RMM: 12 -0.165395077256E+04 0.30882E-04 -0.12309E-04 2295 0.727E-03 0.408E-02
RMM: 13 -0.165395072435E+04 0.48210E-04 -0.44096E-05 1756 0.359E-03 0.227E-02
RMM: 14 -0.165395071642E+04 0.79316E-05 -0.14419E-05 1410 0.229E-03
4496 T= 1633. E= -.14738157E+04 F= -.16539507E+04 E0= -.16539804E+04 EK= 0.60590E+02 SP= 0.12E+03 SK= 0.89E-02
Information: wavefunction orthogonal band 1210 0.8795
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165348166550E+04 0.46906E+00 -0.15723E+00 2420 0.910E-01 0.663E-01
RMM: 2 -0.165355587507E+04 -0.74210E-01 -0.41050E-01 2899 0.336E-01 0.926E-01
RMM: 3 -0.165382911882E+04 -0.27324E+00 -0.71763E-02 2552 0.150E-01 0.272E+00
RMM: 4 -0.165401983532E+04 -0.19072E+00 -0.53807E-02 2507 0.125E-01 0.350E+00
RMM: 5 -0.165354165799E+04 0.47818E+00 -0.23305E-02 2475 0.916E-02 0.600E-01
RMM: 6 -0.165353477369E+04 0.68843E-02 -0.99856E-03 2522 0.577E-02 0.485E-01
RMM: 7 -0.165352742864E+04 0.73451E-02 -0.38207E-03 2446 0.371E-02 0.344E-01
RMM: 8 -0.165352751198E+04 -0.83343E-04 -0.28560E-03 2521 0.297E-02 0.349E-01
RMM: 9 -0.165352750972E+04 0.22673E-05 -0.25578E-03 2595 0.262E-02 0.261E-01
RMM: 10 -0.165352546637E+04 0.20433E-02 -0.16127E-03 2574 0.212E-02 0.191E-01
RMM: 11 -0.165352405402E+04 0.14124E-02 -0.58132E-04 2467 0.145E-02 0.812E-02
RMM: 12 -0.165352389713E+04 0.15689E-03 -0.16293E-04 2307 0.854E-03 0.468E-02
RMM: 13 -0.165352386696E+04 0.30164E-04 -0.51980E-05 1874 0.444E-03 0.275E-02
RMM: 14 -0.165352385679E+04 0.10169E-04 -0.24494E-05 1557 0.285E-03 0.163E-02
RMM: 15 -0.165352385407E+04 0.27209E-05 -0.91658E-06 1381 0.187E-03
4497 T= 1616. E= -.14738106E+04 F= -.16535239E+04 E0= -.16535529E+04 EK= 0.59933E+02 SP= 0.12E+03 SK= 0.27E-01
Information: wavefunction orthogonal band 1208 0.8841
Information: wavefunction orthogonal band 1209 0.8933
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165253480025E+04 0.98906E+00 -0.15514E+00 2420 0.909E-01 0.663E-01
RMM: 2 -0.165266003903E+04 -0.12524E+00 -0.39234E-01 2901 0.335E-01 0.145E+00
RMM: 3 -0.165271125845E+04 -0.51219E-01 -0.63131E-02 2579 0.142E-01 0.200E+00
RMM: 4 -0.165297527327E+04 -0.26401E+00 -0.51441E-02 2531 0.117E-01 0.267E+00
RMM: 5 -0.165263867311E+04 0.33660E+00 -0.26633E-02 2490 0.902E-02 0.109E+00
RMM: 6 -0.165257898379E+04 0.59689E-01 -0.11551E-02 2484 0.625E-02 0.408E-01
RMM: 7 -0.165257800570E+04 0.97809E-03 -0.49538E-03 2527 0.399E-02 0.326E-01
RMM: 8 -0.165258305882E+04 -0.50531E-02 -0.38629E-03 2552 0.309E-02 0.404E-01
RMM: 9 -0.165257550955E+04 0.75493E-02 -0.23729E-03 2545 0.260E-02 0.218E-01
RMM: 10 -0.165257501405E+04 0.49550E-03 -0.12698E-03 2508 0.212E-02 0.158E-01
RMM: 11 -0.165257465015E+04 0.36390E-03 -0.52449E-04 2457 0.148E-02 0.977E-02
RMM: 12 -0.165257439464E+04 0.25551E-03 -0.17406E-04 2312 0.868E-03 0.383E-02
RMM: 13 -0.165257436321E+04 0.31429E-04 -0.49117E-05 1835 0.441E-03 0.199E-02
RMM: 14 -0.165257435698E+04 0.62345E-05 -0.20399E-05 1513 0.257E-03
4498 T= 1581. E= -.14737863E+04 F= -.16525744E+04 E0= -.16526018E+04 EK= 0.58664E+02 SP= 0.12E+03 SK= 0.47E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165135199447E+04 0.12224E+01 -0.15401E+00 2420 0.914E-01 0.662E-01
RMM: 2 -0.165149940065E+04 -0.14741E+00 -0.38520E-01 2890 0.332E-01 0.165E+00
RMM: 3 -0.165149114483E+04 0.82558E-02 -0.61152E-02 2587 0.140E-01 0.175E+00
RMM: 4 -0.165154983867E+04 -0.58694E-01 -0.46613E-02 2533 0.112E-01 0.162E+00
RMM: 5 -0.165155024426E+04 -0.40559E-03 -0.25231E-02 2510 0.847E-02 0.163E+00
RMM: 6 -0.165139672429E+04 0.15352E+00 -0.11664E-02 2495 0.595E-02 0.446E-01
RMM: 7 -0.165139424289E+04 0.24814E-02 -0.63241E-03 2528 0.441E-02 0.331E-01
RMM: 8 -0.165140170862E+04 -0.74657E-02 -0.46143E-03 2549 0.354E-02 0.487E-01
RMM: 9 -0.165139192715E+04 0.97815E-02 -0.28542E-03 2536 0.291E-02 0.205E-01
RMM: 10 -0.165139093976E+04 0.98738E-03 -0.10140E-03 2434 0.210E-02 0.113E-01
RMM: 11 -0.165139077585E+04 0.16392E-03 -0.37441E-04 2411 0.130E-02 0.726E-02
RMM: 12 -0.165139068616E+04 0.89689E-04 -0.11235E-04 2290 0.712E-03 0.309E-02
RMM: 13 -0.165139067266E+04 0.13501E-04 -0.45577E-05 1757 0.368E-03 0.164E-02
RMM: 14 -0.165139067201E+04 0.64388E-06 -0.14479E-05 1427 0.225E-03
4499 T= 1539. E= -.14737536E+04 F= -.16513907E+04 E0= -.16514161E+04 EK= 0.57100E+02 SP= 0.12E+03 SK= 0.63E-01
Information: wavefunction orthogonal band 1204 0.8734
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165029059300E+04 0.11001E+01 -0.14873E+00 2420 0.898E-01 0.630E-01
RMM: 2 -0.165035580008E+04 -0.65207E-01 -0.37954E-01 2920 0.322E-01 0.982E-01
RMM: 3 -0.165056834456E+04 -0.21254E+00 -0.60006E-02 2566 0.139E-01 0.250E+00
RMM: 4 -0.165033902008E+04 0.22932E+00 -0.17917E-02 2462 0.848E-02 0.470E-01
RMM: 5 -0.165036837993E+04 -0.29360E-01 -0.92970E-03 2654 0.509E-02 0.835E-01
RMM: 6 -0.165034326562E+04 0.25114E-01 -0.63181E-03 2499 0.413E-02 0.530E-01
RMM: 7 -0.165033199752E+04 0.11268E-01 -0.35651E-03 2504 0.335E-02 0.289E-01
RMM: 8 -0.165033102391E+04 0.97361E-03 -0.18674E-03 2488 0.258E-02 0.208E-01
RMM: 9 -0.165033286220E+04 -0.18383E-02 -0.16246E-03 2569 0.211E-02 0.234E-01
RMM: 10 -0.165033083572E+04 0.20265E-02 -0.12573E-03 2577 0.179E-02 0.195E-01
RMM: 11 -0.165032965623E+04 0.11795E-02 -0.53195E-04 2456 0.141E-02 0.665E-02
RMM: 12 -0.165032958266E+04 0.73571E-04 -0.11583E-04 2265 0.717E-03 0.328E-02
RMM: 13 -0.165032956390E+04 0.18765E-04 -0.30911E-05 1629 0.346E-03 0.171E-02
RMM: 14 -0.165032956378E+04 0.11706E-06 -0.12627E-05 1412 0.209E-03
4500 T= 1499. E= -.14737415E+04 F= -.16503296E+04 E0= -.16503536E+04 EK= 0.55612E+02 SP= 0.12E+03 SK= 0.68E-01
Information: wavefunction orthogonal band 1208 0.8902
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164948105945E+04 0.84850E+00 -0.14179E+00 2421 0.865E-01 0.604E-01
RMM: 2 -0.164952410296E+04 -0.43044E-01 -0.37132E-01 2935 0.315E-01 0.528E-01
RMM: 3 -0.165015708999E+04 -0.63299E+00 -0.75746E-02 2569 0.150E-01 0.436E+00
RMM: 4 -0.164958162426E+04 0.57547E+00 -0.35363E-02 2462 0.112E-01 0.101E+00
RMM: 5 -0.164958814380E+04 -0.65195E-02 -0.15196E-02 2555 0.699E-02 0.112E+00
RMM: 6 -0.164952811735E+04 0.60026E-01 -0.96333E-03 2497 0.522E-02 0.521E-01
RMM: 7 -0.164952364108E+04 0.44763E-02 -0.51332E-03 2508 0.405E-02 0.369E-01
RMM: 8 -0.164952774589E+04 -0.41048E-02 -0.29416E-03 2521 0.291E-02 0.368E-01
RMM: 9 -0.164952104217E+04 0.67037E-02 -0.18695E-03 2528 0.231E-02 0.205E-01
RMM: 10 -0.164952033924E+04 0.70293E-03 -0.10634E-03 2500 0.202E-02 0.145E-01
RMM: 11 -0.164951997795E+04 0.36129E-03 -0.60059E-04 2483 0.150E-02 0.901E-02
RMM: 12 -0.164951970317E+04 0.27478E-03 -0.18221E-04 2349 0.891E-03 0.455E-02
RMM: 13 -0.164951963596E+04 0.67215E-04 -0.43506E-05 1768 0.424E-03 0.210E-02
RMM: 14 -0.164951963057E+04 0.53900E-05 -0.15401E-05 1436 0.239E-03
4501 T= 1466. E= -.14737376E+04 F= -.16495196E+04 E0= -.16495438E+04 EK= 0.54378E+02 SP= 0.12E+03 SK= 0.63E-01
Information: wavefunction orthogonal band 1204 0.8950
Information: wavefunction orthogonal band 1210 0.8796
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164893234753E+04 0.58729E+00 -0.13940E+00 2420 0.858E-01 0.622E-01
RMM: 2 -0.164897668882E+04 -0.44341E-01 -0.34425E-01 2925 0.312E-01 0.530E-01
RMM: 3 -0.164961964109E+04 -0.64295E+00 -0.77196E-02 2582 0.148E-01 0.421E+00
RMM: 4 -0.164907176670E+04 0.54787E+00 -0.45440E-02 2467 0.122E-01 0.155E+00
RMM: 5 -0.164900241077E+04 0.69356E-01 -0.18889E-02 2468 0.860E-02 0.799E-01
RMM: 6 -0.164897728960E+04 0.25121E-01 -0.68122E-03 2593 0.425E-02 0.445E-01
RMM: 7 -0.164897202784E+04 0.52618E-02 -0.45093E-03 2511 0.371E-02 0.329E-01
RMM: 8 -0.164896917869E+04 0.28491E-02 -0.22542E-03 2481 0.286E-02 0.204E-01
RMM: 9 -0.164897464712E+04 -0.54684E-02 -0.24606E-03 2604 0.252E-02 0.345E-01
RMM: 10 -0.164896880280E+04 0.58443E-02 -0.17182E-03 2595 0.214E-02 0.163E-01
RMM: 11 -0.164896810722E+04 0.69559E-03 -0.48371E-04 2431 0.144E-02 0.656E-02
RMM: 12 -0.164896803174E+04 0.75473E-04 -0.11943E-04 2284 0.722E-03 0.365E-02
RMM: 13 -0.164896800981E+04 0.21936E-04 -0.41986E-05 1743 0.369E-03 0.215E-02
RMM: 14 -0.164896800078E+04 0.90249E-05 -0.15322E-05 1436 0.235E-03
4502 T= 1441. E= -.14737304E+04 F= -.16489680E+04 E0= -.16489934E+04 EK= 0.53445E+02 SP= 0.12E+03 SK= 0.51E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164873763135E+04 0.23038E+00 -0.14290E+00 2421 0.874E-01 0.624E-01
RMM: 2 -0.164879491807E+04 -0.57287E-01 -0.33571E-01 2901 0.314E-01 0.808E-01
RMM: 3 -0.164908250990E+04 -0.28759E+00 -0.61918E-02 2572 0.139E-01 0.297E+00
RMM: 4 -0.164890725614E+04 0.17525E+00 -0.37403E-02 2471 0.111E-01 0.181E+00
RMM: 5 -0.164885845937E+04 0.48797E-01 -0.18793E-02 2493 0.782E-02 0.112E+00
RMM: 6 -0.164877817944E+04 0.80280E-01 -0.85852E-03 2505 0.517E-02 0.395E-01
RMM: 7 -0.164877550809E+04 0.26713E-02 -0.49185E-03 2505 0.394E-02 0.353E-01
RMM: 8 -0.164877350561E+04 0.20025E-02 -0.20589E-03 2460 0.281E-02 0.210E-01
RMM: 9 -0.164878152517E+04 -0.80196E-02 -0.32547E-03 2660 0.275E-02 0.397E-01
RMM: 10 -0.164877282868E+04 0.86965E-02 -0.22296E-03 2626 0.244E-02 0.162E-01
RMM: 11 -0.164877237263E+04 0.45605E-03 -0.63580E-04 2455 0.158E-02 0.804E-02
RMM: 12 -0.164877219629E+04 0.17634E-03 -0.16608E-04 2338 0.836E-03 0.391E-02
RMM: 13 -0.164877214061E+04 0.55676E-04 -0.54482E-05 1900 0.403E-03 0.204E-02
RMM: 14 -0.164877213213E+04 0.84836E-05 -0.15716E-05 1442 0.245E-03
4503 T= 1427. E= -.14737184E+04 F= -.16487721E+04 E0= -.16487981E+04 EK= 0.52929E+02 SP= 0.12E+03 SK= 0.36E-01
Information: wavefunction orthogonal band 1207 0.8915
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164907234364E+04 -0.30020E+00 -0.13915E+00 2420 0.863E-01 0.628E-01
RMM: 2 -0.164910947029E+04 -0.37127E-01 -0.33775E-01 2921 0.311E-01 0.441E-01
RMM: 3 -0.164982207573E+04 -0.71261E+00 -0.83795E-02 2544 0.154E-01 0.367E+00
RMM: 4 -0.164923783855E+04 0.58424E+00 -0.39478E-02 2456 0.117E-01 0.204E+00
RMM: 5 -0.164913780183E+04 0.10004E+00 -0.15868E-02 2527 0.736E-02 0.693E-01
RMM: 6 -0.164911803801E+04 0.19764E-01 -0.90572E-03 2570 0.489E-02 0.436E-01
RMM: 7 -0.164910967570E+04 0.83623E-02 -0.40272E-03 2476 0.368E-02 0.276E-01
RMM: 8 -0.164910937406E+04 0.30165E-03 -0.21860E-03 2491 0.267E-02 0.228E-01
RMM: 9 -0.164911365136E+04 -0.42773E-02 -0.27569E-03 2652 0.256E-02 0.372E-01
RMM: 10 -0.164910800690E+04 0.56445E-02 -0.18506E-03 2583 0.229E-02 0.162E-01
RMM: 11 -0.164910723770E+04 0.76919E-03 -0.53107E-04 2432 0.153E-02 0.493E-02
RMM: 12 -0.164910720309E+04 0.34616E-04 -0.11690E-04 2296 0.715E-03 0.250E-02
RMM: 13 -0.164910719966E+04 0.34319E-05 -0.51262E-05 1820 0.349E-03
4504 T= 1428. E= -.14737313E+04 F= -.16491072E+04 E0= -.16491323E+04 EK= 0.52985E+02 SP= 0.12E+03 SK= 0.22E-01
Information: wavefunction orthogonal band 1210 0.8791
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164982295071E+04 -0.71575E+00 -0.13532E+00 2420 0.845E-01 0.608E-01
RMM: 2 -0.164985602146E+04 -0.33071E-01 -0.34166E-01 2922 0.310E-01 0.311E-01
RMM: 3 -0.165037614301E+04 -0.52012E+00 -0.77813E-02 2551 0.151E-01 0.320E+00
RMM: 4 -0.164988992518E+04 0.48622E+00 -0.28778E-02 2463 0.101E-01 0.980E-01
RMM: 5 -0.164990932431E+04 -0.19399E-01 -0.13970E-02 2569 0.643E-02 0.102E+00
RMM: 6 -0.164986851162E+04 0.40813E-01 -0.73777E-03 2598 0.426E-02 0.430E-01
RMM: 7 -0.164986078522E+04 0.77264E-02 -0.36698E-03 2485 0.341E-02 0.313E-01
RMM: 8 -0.164985941315E+04 0.13721E-02 -0.13288E-03 2438 0.233E-02 0.183E-01
RMM: 9 -0.164986467808E+04 -0.52649E-02 -0.20506E-03 2643 0.226E-02 0.327E-01
RMM: 10 -0.164985945433E+04 0.52238E-02 -0.15166E-03 2618 0.199E-02 0.156E-01
RMM: 11 -0.164985880298E+04 0.65136E-03 -0.57097E-04 2487 0.151E-02 0.766E-02
RMM: 12 -0.164985868700E+04 0.11598E-03 -0.15926E-04 2313 0.820E-03 0.381E-02
RMM: 13 -0.164985864714E+04 0.39861E-04 -0.45540E-05 1814 0.401E-03 0.202E-02
RMM: 14 -0.164985864272E+04 0.44241E-05 -0.13665E-05 1405 0.224E-03
4505 T= 1442. E= -.14737621E+04 F= -.16498586E+04 E0= -.16498820E+04 EK= 0.53501E+02 SP= 0.12E+03 SK= 0.13E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165056598000E+04 -0.70733E+00 -0.14245E+00 2420 0.855E-01 0.627E-01
RMM: 2 -0.165061493759E+04 -0.48958E-01 -0.37535E-01 2933 0.319E-01 0.598E-01
RMM: 3 -0.165106905589E+04 -0.45412E+00 -0.80240E-02 2536 0.155E-01 0.283E+00
RMM: 4 -0.165068572834E+04 0.38333E+00 -0.35477E-02 2487 0.106E-01 0.145E+00
RMM: 5 -0.165070375226E+04 -0.18024E-01 -0.15987E-02 2519 0.730E-02 0.155E+00
RMM: 6 -0.165060954843E+04 0.94204E-01 -0.77826E-03 2533 0.489E-02 0.395E-01
RMM: 7 -0.165060719382E+04 0.23546E-02 -0.36722E-03 2483 0.367E-02 0.295E-01
RMM: 8 -0.165060874719E+04 -0.15534E-02 -0.20708E-03 2482 0.263E-02 0.270E-01
RMM: 9 -0.165060825707E+04 0.49011E-03 -0.19124E-03 2573 0.224E-02 0.275E-01
RMM: 10 -0.165060553241E+04 0.27247E-02 -0.13606E-03 2549 0.214E-02 0.139E-01
RMM: 11 -0.165060514252E+04 0.38989E-03 -0.52049E-04 2447 0.151E-02 0.680E-02
RMM: 12 -0.165060506386E+04 0.78666E-04 -0.13181E-04 2309 0.786E-03 0.351E-02
RMM: 13 -0.165060504461E+04 0.19244E-04 -0.38531E-05 1704 0.373E-03 0.210E-02
RMM: 14 -0.165060503931E+04 0.53076E-05 -0.14277E-05 1410 0.225E-03
4506 T= 1457. E= -.14737938E+04 F= -.16506050E+04 E0= -.16506269E+04 EK= 0.54060E+02 SP= 0.12E+03 SK= 0.73E-02
Information: wavefunction orthogonal band 1203 0.8962
Information: wavefunction orthogonal band 1205 0.8893
Information: wavefunction orthogonal band 1206 0.8860
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165090043056E+04 -0.29539E+00 -0.14415E+00 2421 0.862E-01 0.635E-01
RMM: 2 -0.165095700171E+04 -0.56571E-01 -0.37011E-01 2910 0.321E-01 0.768E-01
RMM: 3 -0.165127915220E+04 -0.32215E+00 -0.71770E-02 2539 0.149E-01 0.274E+00
RMM: 4 -0.165114544992E+04 0.13370E+00 -0.37344E-02 2530 0.106E-01 0.205E+00
RMM: 5 -0.165098354270E+04 0.16191E+00 -0.14819E-02 2480 0.716E-02 0.100E+00
RMM: 6 -0.165094391623E+04 0.39626E-01 -0.90683E-03 2521 0.525E-02 0.390E-01
RMM: 7 -0.165094278665E+04 0.11296E-02 -0.46987E-03 2508 0.386E-02 0.335E-01
RMM: 8 -0.165094239917E+04 0.38748E-03 -0.24599E-03 2484 0.290E-02 0.286E-01
RMM: 9 -0.165094271190E+04 -0.31273E-03 -0.20929E-03 2577 0.227E-02 0.249E-01
RMM: 10 -0.165093948289E+04 0.32290E-02 -0.14465E-03 2564 0.212E-02 0.126E-01
RMM: 11 -0.165093905029E+04 0.43260E-03 -0.43618E-04 2436 0.139E-02 0.549E-02
RMM: 12 -0.165093899059E+04 0.59699E-04 -0.11396E-04 2317 0.664E-03 0.422E-02
RMM: 13 -0.165093894055E+04 0.50037E-04 -0.35874E-05 1686 0.365E-03 0.198E-02
RMM: 14 -0.165093893298E+04 0.75723E-05 -0.13467E-05 1382 0.228E-03
4507 T= 1463. E= -.14737996E+04 F= -.16509389E+04 E0= -.16509601E+04 EK= 0.54269E+02 SP= 0.12E+03 SK= 0.40E-02
Information: wavefunction orthogonal band 1210 0.8950
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165070554079E+04 0.23340E+00 -0.14460E+00 2420 0.867E-01 0.631E-01
RMM: 2 -0.165076390758E+04 -0.58367E-01 -0.37207E-01 2914 0.322E-01 0.725E-01
RMM: 3 -0.165108929067E+04 -0.32538E+00 -0.71325E-02 2550 0.148E-01 0.275E+00
RMM: 4 -0.165095829511E+04 0.13100E+00 -0.40044E-02 2483 0.113E-01 0.251E+00
RMM: 5 -0.165078858432E+04 0.16971E+00 -0.15639E-02 2494 0.751E-02 0.807E-01
RMM: 6 -0.165074867755E+04 0.39907E-01 -0.81542E-03 2532 0.496E-02 0.348E-01
RMM: 7 -0.165074765708E+04 0.10205E-02 -0.39416E-03 2480 0.368E-02 0.305E-01
RMM: 8 -0.165075039621E+04 -0.27391E-02 -0.26054E-03 2523 0.276E-02 0.338E-01
RMM: 9 -0.165074656440E+04 0.38318E-02 -0.20101E-03 2544 0.235E-02 0.227E-01
RMM: 10 -0.165074486377E+04 0.17006E-02 -0.11670E-03 2499 0.209E-02 0.127E-01
RMM: 11 -0.165074477027E+04 0.93498E-04 -0.48179E-04 2453 0.144E-02 0.907E-02
RMM: 12 -0.165074451190E+04 0.25837E-03 -0.14488E-04 2300 0.788E-03 0.360E-02
RMM: 13 -0.165074448314E+04 0.28762E-04 -0.47641E-05 1784 0.398E-03 0.207E-02
RMM: 14 -0.165074447371E+04 0.94251E-05 -0.14516E-05 1409 0.229E-03
4508 T= 1456. E= -.14737693E+04 F= -.16507445E+04 E0= -.16507664E+04 EK= 0.54019E+02 SP= 0.12E+03 SK= 0.17E-02
Information: wavefunction orthogonal band 1208 0.8956
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165023668355E+04 0.50780E+00 -0.14459E+00 2420 0.864E-01 0.611E-01
RMM: 2 -0.165033270155E+04 -0.96018E-01 -0.38473E-01 2921 0.323E-01 0.123E+00
RMM: 3 -0.165038326946E+04 -0.50568E-01 -0.57427E-02 2566 0.136E-01 0.173E+00
RMM: 4 -0.165075386915E+04 -0.37060E+00 -0.42611E-02 2515 0.109E-01 0.311E+00
RMM: 5 -0.165028004219E+04 0.47383E+00 -0.18448E-02 2468 0.810E-02 0.390E-01
RMM: 6 -0.165028504292E+04 -0.50007E-02 -0.82837E-03 2524 0.528E-02 0.430E-01
RMM: 7 -0.165028479908E+04 0.24385E-03 -0.45989E-03 2519 0.349E-02 0.423E-01
RMM: 8 -0.165027743933E+04 0.73597E-02 -0.22464E-03 2476 0.274E-02 0.175E-01
RMM: 9 -0.165028056895E+04 -0.31296E-02 -0.16957E-03 2538 0.231E-02 0.233E-01
RMM: 10 -0.165027881236E+04 0.17566E-02 -0.13389E-03 2584 0.179E-02 0.179E-01
RMM: 11 -0.165027707144E+04 0.17409E-02 -0.48259E-04 2454 0.135E-02 0.735E-02
RMM: 12 -0.165027688131E+04 0.19013E-03 -0.14718E-04 2326 0.736E-03 0.344E-02
RMM: 13 -0.165027684585E+04 0.35464E-04 -0.47726E-05 1779 0.403E-03 0.170E-02
RMM: 14 -0.165027684220E+04 0.36422E-05 -0.14083E-05 1408 0.231E-03
4509 T= 1443. E= -.14737396E+04 F= -.16502768E+04 E0= -.16503005E+04 EK= 0.53535E+02 SP= 0.12E+03 SK= 0.17E-03
Information: wavefunction orthogonal band 1201 0.8637
Information: wavefunction orthogonal band 1209 0.8854
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164987204773E+04 0.40480E+00 -0.13116E+00 2421 0.825E-01 0.558E-01
RMM: 2 -0.164990922476E+04 -0.37177E-01 -0.35197E-01 2921 0.307E-01 0.396E-01
RMM: 3 -0.165048644371E+04 -0.57722E+00 -0.73951E-02 2562 0.145E-01 0.356E+00
RMM: 4 -0.164995889728E+04 0.52755E+00 -0.32073E-02 2443 0.107E-01 0.115E+00
RMM: 5 -0.164992705861E+04 0.31839E-01 -0.11507E-02 2611 0.613E-02 0.693E-01
RMM: 6 -0.164991710298E+04 0.99556E-02 -0.67845E-03 2486 0.436E-02 0.439E-01
RMM: 7 -0.164991010328E+04 0.69997E-02 -0.24583E-03 2443 0.310E-02 0.249E-01
RMM: 8 -0.164991669421E+04 -0.65909E-02 -0.24441E-03 2555 0.252E-02 0.336E-01
RMM: 9 -0.164990994159E+04 0.67526E-02 -0.18338E-03 2562 0.227E-02 0.192E-01
RMM: 10 -0.164990914138E+04 0.80021E-03 -0.77787E-04 2472 0.180E-02 0.112E-01
RMM: 11 -0.164990896163E+04 0.17975E-03 -0.31635E-04 2377 0.117E-02 0.577E-02
RMM: 12 -0.164990887601E+04 0.85621E-04 -0.80803E-05 2182 0.581E-03 0.255E-02
RMM: 13 -0.164990885689E+04 0.19116E-04 -0.25545E-05 1585 0.280E-03 0.144E-02
RMM: 14 -0.164990885469E+04 0.22079E-05 -0.82130E-06 1380 0.170E-03
4510 T= 1434. E= -.14737170E+04 F= -.16499089E+04 E0= -.16499341E+04 EK= 0.53193E+02 SP= 0.12E+03 SK= 0.43E-03
Information: wavefunction orthogonal band 1202 0.8997
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164990282128E+04 0.60356E-02 -0.12117E+00 2420 0.794E-01 0.566E-01
RMM: 2 -0.164993829989E+04 -0.35479E-01 -0.32183E-01 2919 0.295E-01 0.458E-01
RMM: 3 -0.165045444862E+04 -0.51615E+00 -0.68222E-02 2531 0.143E-01 0.324E+00
RMM: 4 -0.165003981750E+04 0.41463E+00 -0.29043E-02 2457 0.101E-01 0.152E+00
RMM: 5 -0.164995334188E+04 0.86476E-01 -0.11654E-02 2562 0.626E-02 0.703E-01
RMM: 6 -0.164994315435E+04 0.10188E-01 -0.70413E-03 2501 0.457E-02 0.396E-01
RMM: 7 -0.164993861861E+04 0.45357E-02 -0.28148E-03 2451 0.327E-02 0.267E-01
RMM: 8 -0.164994219089E+04 -0.35723E-02 -0.25468E-03 2549 0.259E-02 0.346E-01
RMM: 9 -0.164993668623E+04 0.55047E-02 -0.17176E-03 2544 0.226E-02 0.162E-01
RMM: 10 -0.164993624801E+04 0.43822E-03 -0.65274E-04 2448 0.166E-02 0.105E-01
RMM: 11 -0.164993609019E+04 0.15781E-03 -0.29883E-04 2376 0.113E-02 0.589E-02
RMM: 12 -0.164993601150E+04 0.78697E-04 -0.80711E-05 2188 0.597E-03 0.256E-02
RMM: 13 -0.164993599126E+04 0.20241E-04 -0.28386E-05 1608 0.285E-03 0.137E-02
RMM: 14 -0.164993598872E+04 0.25341E-05 -0.80074E-06 1380 0.169E-03
4511 T= 1436. E= -.14737131E+04 F= -.16499360E+04 E0= -.16499620E+04 EK= 0.53286E+02 SP= 0.12E+03 SK= 0.32E-02
Information: wavefunction orthogonal band 1210 0.8855
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165038017811E+04 -0.44419E+00 -0.12132E+00 2422 0.792E-01 0.563E-01
RMM: 2 -0.165047413169E+04 -0.93954E-01 -0.32535E-01 2916 0.296E-01 0.120E+00
RMM: 3 -0.165049626691E+04 -0.22135E-01 -0.48822E-02 2553 0.126E-01 0.150E+00
RMM: 4 -0.165085035037E+04 -0.35408E+00 -0.44761E-02 2521 0.110E-01 0.321E+00
RMM: 5 -0.165043944736E+04 0.41090E+00 -0.20494E-02 2476 0.828E-02 0.613E-01
RMM: 6 -0.165041738681E+04 0.22061E-01 -0.82848E-03 2512 0.524E-02 0.332E-01
RMM: 7 -0.165041926276E+04 -0.18759E-02 -0.49754E-03 2533 0.376E-02 0.325E-01
RMM: 8 -0.165041877903E+04 0.48373E-03 -0.32012E-03 2539 0.293E-02 0.348E-01
RMM: 9 -0.165041417277E+04 0.46063E-02 -0.19869E-03 2537 0.235E-02 0.187E-01
RMM: 10 -0.165041309789E+04 0.10749E-02 -0.80385E-04 2457 0.179E-02 0.100E-01
RMM: 11 -0.165041303894E+04 0.58955E-04 -0.31555E-04 2412 0.117E-02 0.662E-02
RMM: 12 -0.165041291295E+04 0.12598E-03 -0.10566E-04 2286 0.652E-03 0.387E-02
RMM: 13 -0.165041286661E+04 0.46337E-04 -0.34039E-05 1666 0.359E-03 0.151E-02
RMM: 14 -0.165041286395E+04 0.26664E-05 -0.11327E-05 1382 0.205E-03
4512 T= 1452. E= -.14737249E+04 F= -.16504129E+04 E0= -.16504387E+04 EK= 0.53870E+02 SP= 0.12E+03 SK= 0.76E-02
Information: wavefunction orthogonal band 1204 0.8872
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165114866506E+04 -0.73580E+00 -0.12304E+00 2421 0.798E-01 0.568E-01
RMM: 2 -0.165131706050E+04 -0.16840E+00 -0.33494E-01 2910 0.299E-01 0.163E+00
RMM: 3 -0.165122440901E+04 0.92651E-01 -0.52359E-02 2541 0.131E-01 0.113E+00
RMM: 4 -0.165170464929E+04 -0.48024E+00 -0.50615E-02 2547 0.113E-01 0.362E+00
RMM: 5 -0.165122060518E+04 0.48404E+00 -0.26152E-02 2492 0.907E-02 0.761E-01
RMM: 6 -0.165118501388E+04 0.35591E-01 -0.87775E-03 2492 0.570E-02 0.310E-01
RMM: 7 -0.165118477258E+04 0.24131E-03 -0.42397E-03 2510 0.368E-02 0.317E-01
RMM: 8 -0.165118663859E+04 -0.18660E-02 -0.29457E-03 2531 0.292E-02 0.322E-01
RMM: 9 -0.165118316221E+04 0.34764E-02 -0.17650E-03 2523 0.225E-02 0.185E-01
RMM: 10 -0.165118215143E+04 0.10108E-02 -0.78698E-04 2460 0.171E-02 0.105E-01
RMM: 11 -0.165118187650E+04 0.27494E-03 -0.27783E-04 2380 0.110E-02 0.596E-02
RMM: 12 -0.165118178694E+04 0.89557E-04 -0.86524E-05 2225 0.585E-03 0.283E-02
RMM: 13 -0.165118177458E+04 0.12363E-04 -0.27971E-05 1615 0.315E-03 0.148E-02
RMM: 14 -0.165118177304E+04 0.15353E-05 -0.10509E-05 1383 0.190E-03
4513 T= 1476. E= -.14737535E+04 F= -.16511818E+04 E0= -.16512059E+04 EK= 0.54773E+02 SP= 0.12E+03 SK= 0.11E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165192651753E+04 -0.74474E+00 -0.12568E+00 2421 0.797E-01 0.593E-01
RMM: 2 -0.165209607965E+04 -0.16956E+00 -0.34895E-01 2900 0.304E-01 0.186E+00
RMM: 3 -0.165201654627E+04 0.79533E-01 -0.54860E-02 2547 0.134E-01 0.132E+00
RMM: 4 -0.165256192851E+04 -0.54538E+00 -0.53739E-02 2572 0.109E-01 0.313E+00
RMM: 5 -0.165198784568E+04 0.57408E+00 -0.31968E-02 2533 0.953E-02 0.704E-01
RMM: 6 -0.165196755487E+04 0.20291E-01 -0.11089E-02 2490 0.592E-02 0.441E-01
RMM: 7 -0.165196421294E+04 0.33419E-02 -0.51489E-03 2512 0.393E-02 0.324E-01
RMM: 8 -0.165196376237E+04 0.45057E-03 -0.19630E-03 2452 0.270E-02 0.226E-01
RMM: 9 -0.165196553758E+04 -0.17752E-02 -0.18539E-03 2566 0.214E-02 0.252E-01
RMM: 10 -0.165196171819E+04 0.38194E-02 -0.11229E-03 2517 0.195E-02 0.116E-01
RMM: 11 -0.165196136435E+04 0.35384E-03 -0.32979E-04 2404 0.121E-02 0.512E-02
RMM: 12 -0.165196133773E+04 0.26617E-04 -0.11483E-04 2349 0.620E-03 0.340E-02
RMM: 13 -0.165196128951E+04 0.48219E-04 -0.34696E-05 1673 0.348E-03 0.138E-02
RMM: 14 -0.165196128600E+04 0.35147E-05 -0.11604E-05 1383 0.206E-03
4514 T= 1502. E= -.14737761E+04 F= -.16519613E+04 E0= -.16519833E+04 EK= 0.55717E+02 SP= 0.12E+03 SK= 0.13E-01
Information: wavefunction orthogonal band 1208 0.8893
Information: wavefunction orthogonal band 1210 0.8626
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165248090333E+04 -0.51961E+00 -0.12588E+00 2424 0.795E-01 0.593E-01
RMM: 2 -0.165251680987E+04 -0.35907E-01 -0.33253E-01 2913 0.301E-01 0.499E-01
RMM: 3 -0.165317360842E+04 -0.65680E+00 -0.73432E-02 2544 0.148E-01 0.436E+00
RMM: 4 -0.165252783512E+04 0.64577E+00 -0.29953E-02 2452 0.106E-01 0.593E-01
RMM: 5 -0.165254845618E+04 -0.20621E-01 -0.11661E-02 2536 0.653E-02 0.774E-01
RMM: 6 -0.165253985225E+04 0.86039E-02 -0.67964E-03 2571 0.405E-02 0.570E-01
RMM: 7 -0.165251687909E+04 0.22973E-01 -0.37956E-03 2501 0.339E-02 0.266E-01
RMM: 8 -0.165251883928E+04 -0.19602E-02 -0.23387E-03 2513 0.273E-02 0.289E-01
RMM: 9 -0.165251714529E+04 0.16940E-02 -0.16899E-03 2556 0.213E-02 0.186E-01
RMM: 10 -0.165251638834E+04 0.75695E-03 -0.12072E-03 2574 0.175E-02 0.145E-01
RMM: 11 -0.165251528007E+04 0.11083E-02 -0.45889E-04 2459 0.129E-02 0.646E-02
RMM: 12 -0.165251517010E+04 0.10998E-03 -0.97484E-05 2242 0.654E-03 0.326E-02
RMM: 13 -0.165251515163E+04 0.18464E-04 -0.33007E-05 1634 0.333E-03 0.133E-02
RMM: 14 -0.165251515069E+04 0.94750E-06 -0.88224E-06 1381 0.182E-03
4515 T= 1522. E= -.14737874E+04 F= -.16525152E+04 E0= -.16525364E+04 EK= 0.56448E+02 SP= 0.12E+03 SK= 0.11E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165274548729E+04 -0.23034E+00 -0.13313E+00 2422 0.818E-01 0.592E-01
RMM: 2 -0.165284322869E+04 -0.97741E-01 -0.36088E-01 2930 0.310E-01 0.104E+00
RMM: 3 -0.165288626978E+04 -0.43041E-01 -0.54341E-02 2562 0.131E-01 0.138E+00
RMM: 4 -0.165328439193E+04 -0.39812E+00 -0.45366E-02 2566 0.105E-01 0.329E+00
RMM: 5 -0.165282027570E+04 0.46412E+00 -0.23163E-02 2481 0.871E-02 0.106E+00
RMM: 6 -0.165278548604E+04 0.34790E-01 -0.10904E-02 2490 0.612E-02 0.316E-01
RMM: 7 -0.165278702637E+04 -0.15403E-02 -0.51236E-03 2520 0.399E-02 0.375E-01
RMM: 8 -0.165278752747E+04 -0.50110E-03 -0.35928E-03 2534 0.325E-02 0.316E-01
RMM: 9 -0.165278434575E+04 0.31817E-02 -0.23071E-03 2553 0.244E-02 0.200E-01
RMM: 10 -0.165278262608E+04 0.17197E-02 -0.10377E-03 2479 0.190E-02 0.126E-01
RMM: 11 -0.165278215305E+04 0.47303E-03 -0.32113E-04 2416 0.121E-02 0.463E-02
RMM: 12 -0.165278212269E+04 0.30363E-04 -0.96659E-05 2282 0.616E-03 0.322E-02
RMM: 13 -0.165278208482E+04 0.37866E-04 -0.32066E-05 1654 0.333E-03 0.138E-02
RMM: 14 -0.165278208338E+04 0.14442E-05 -0.10599E-05 1382 0.197E-03
4516 T= 1533. E= -.14737831E+04 F= -.16527821E+04 E0= -.16528024E+04 EK= 0.56889E+02 SP= 0.12E+03 SK= 0.84E-02
Information: wavefunction orthogonal band 1206 0.8910
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165284779725E+04 -0.65712E-01 -0.13210E+00 2420 0.816E-01 0.582E-01
RMM: 2 -0.165295056965E+04 -0.10277E+00 -0.36303E-01 2925 0.310E-01 0.111E+00
RMM: 3 -0.165298331822E+04 -0.32749E-01 -0.53833E-02 2582 0.131E-01 0.148E+00
RMM: 4 -0.165344098194E+04 -0.45766E+00 -0.49658E-02 2587 0.108E-01 0.351E+00
RMM: 5 -0.165292132536E+04 0.51966E+00 -0.29445E-02 2510 0.947E-02 0.912E-01
RMM: 6 -0.165288964076E+04 0.31685E-01 -0.11686E-02 2482 0.639E-02 0.397E-01
RMM: 7 -0.165289095570E+04 -0.13149E-02 -0.60067E-03 2551 0.401E-02 0.360E-01
RMM: 8 -0.165289303303E+04 -0.20773E-02 -0.41659E-03 2551 0.324E-02 0.367E-01
RMM: 9 -0.165288543698E+04 0.75961E-02 -0.23428E-03 2525 0.264E-02 0.185E-01
RMM: 10 -0.165288481190E+04 0.62508E-03 -0.10265E-03 2478 0.202E-02 0.114E-01
RMM: 11 -0.165288469242E+04 0.11948E-03 -0.36916E-04 2412 0.129E-02 0.769E-02
RMM: 12 -0.165288451784E+04 0.17458E-03 -0.12006E-04 2305 0.715E-03 0.312E-02
RMM: 13 -0.165288448715E+04 0.30689E-04 -0.36743E-05 1690 0.363E-03 0.156E-02
RMM: 14 -0.165288448144E+04 0.57122E-05 -0.12033E-05 1384 0.209E-03
4517 T= 1540. E= -.14737823E+04 F= -.16528845E+04 E0= -.16529019E+04 EK= 0.57132E+02 SP= 0.12E+03 SK= 0.51E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165286681927E+04 0.17668E-01 -0.13314E+00 2422 0.810E-01 0.558E-01
RMM: 2 -0.165293546690E+04 -0.68648E-01 -0.38466E-01 2935 0.311E-01 0.873E-01
RMM: 3 -0.165307108399E+04 -0.13562E+00 -0.53312E-02 2605 0.130E-01 0.215E+00
RMM: 4 -0.165309884000E+04 -0.27756E-01 -0.34529E-02 2540 0.993E-02 0.187E+00
RMM: 5 -0.165295670346E+04 0.14214E+00 -0.16944E-02 2492 0.728E-02 0.894E-01
RMM: 6 -0.165291007623E+04 0.46627E-01 -0.88150E-03 2502 0.523E-02 0.342E-01
RMM: 7 -0.165290938469E+04 0.69154E-03 -0.42635E-03 2531 0.351E-02 0.291E-01
RMM: 8 -0.165291174565E+04 -0.23610E-02 -0.28807E-03 2532 0.278E-02 0.329E-01
RMM: 9 -0.165290780833E+04 0.39373E-02 -0.21836E-03 2566 0.245E-02 0.220E-01
RMM: 10 -0.165290629651E+04 0.15118E-02 -0.10318E-03 2501 0.195E-02 0.114E-01
RMM: 11 -0.165290609199E+04 0.20452E-03 -0.36785E-04 2413 0.128E-02 0.731E-02
RMM: 12 -0.165290597722E+04 0.11477E-03 -0.11086E-04 2291 0.713E-03 0.310E-02
RMM: 13 -0.165290595592E+04 0.21301E-04 -0.30245E-05 1645 0.342E-03 0.141E-02
RMM: 14 -0.165290595378E+04 0.21366E-05 -0.10110E-05 1380 0.197E-03
4518 T= 1543. E= -.14737868E+04 F= -.16529060E+04 E0= -.16529197E+04 EK= 0.57251E+02 SP= 0.12E+03 SK= 0.23E-02
Information: wavefunction orthogonal band 1206 0.8829
Information: wavefunction orthogonal band 1209 0.8594
Information: wavefunction orthogonal band 1210 0.8922
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165279590653E+04 0.11005E+00 -0.12935E+00 2423 0.814E-01 0.576E-01
RMM: 2 -0.165291159077E+04 -0.11568E+00 -0.35839E-01 2924 0.306E-01 0.148E+00
RMM: 3 -0.165289501916E+04 0.16572E-01 -0.49392E-02 2596 0.127E-01 0.143E+00
RMM: 4 -0.165325485147E+04 -0.35983E+00 -0.43505E-02 2550 0.104E-01 0.258E+00
RMM: 5 -0.165285136460E+04 0.40349E+00 -0.22786E-02 2497 0.829E-02 0.624E-01
RMM: 6 -0.165283664234E+04 0.14722E-01 -0.82890E-03 2515 0.516E-02 0.348E-01
RMM: 7 -0.165283507086E+04 0.15715E-02 -0.39945E-03 2487 0.366E-02 0.296E-01
RMM: 8 -0.165283525396E+04 -0.18310E-03 -0.27067E-03 2498 0.299E-02 0.292E-01
RMM: 9 -0.165283537233E+04 -0.11837E-03 -0.22089E-03 2583 0.238E-02 0.234E-01
RMM: 10 -0.165283253763E+04 0.28347E-02 -0.13210E-03 2562 0.184E-02 0.121E-01
RMM: 11 -0.165283186163E+04 0.67600E-03 -0.35475E-04 2417 0.124E-02 0.452E-02
RMM: 12 -0.165283181747E+04 0.44157E-04 -0.78513E-05 2153 0.568E-03 0.235E-02
RMM: 13 -0.165283181127E+04 0.61962E-05 -0.28876E-05 1620 0.297E-03
4519 T= 1543. E= -.14737878E+04 F= -.16528318E+04 E0= -.16528426E+04 EK= 0.57237E+02 SP= 0.12E+03 SK= 0.59E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165258627869E+04 0.24554E+00 -0.12967E+00 2421 0.825E-01 0.586E-01
RMM: 2 -0.165263200990E+04 -0.45731E-01 -0.33506E-01 2928 0.306E-01 0.564E-01
RMM: 3 -0.165296149696E+04 -0.32949E+00 -0.65273E-02 2572 0.139E-01 0.244E+00
RMM: 4 -0.165284947955E+04 0.11202E+00 -0.32397E-02 2464 0.103E-01 0.220E+00
RMM: 5 -0.165263913252E+04 0.21035E+00 -0.13421E-02 2532 0.683E-02 0.767E-01
RMM: 6 -0.165262586138E+04 0.13271E-01 -0.77274E-03 2506 0.490E-02 0.375E-01
RMM: 7 -0.165262378124E+04 0.20801E-02 -0.37488E-03 2506 0.351E-02 0.296E-01
RMM: 8 -0.165262714877E+04 -0.33675E-02 -0.29643E-03 2566 0.275E-02 0.326E-01
RMM: 9 -0.165262193815E+04 0.52106E-02 -0.22250E-03 2579 0.248E-02 0.219E-01
RMM: 10 -0.165262132324E+04 0.61491E-03 -0.11208E-03 2507 0.203E-02 0.150E-01
RMM: 11 -0.165262070089E+04 0.62236E-03 -0.43997E-04 2435 0.137E-02 0.610E-02
RMM: 12 -0.165262064025E+04 0.60642E-04 -0.10178E-04 2275 0.703E-03 0.255E-02
RMM: 13 -0.165262063192E+04 0.83295E-05 -0.30404E-05 1643 0.322E-03
4520 T= 1538. E= -.14737787E+04 F= -.16526206E+04 E0= -.16526290E+04 EK= 0.57057E+02 SP= 0.12E+03 SK= 0.41E-05
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165228858461E+04 0.33206E+00 -0.13579E+00 2421 0.839E-01 0.604E-01
RMM: 2 -0.165232178749E+04 -0.33203E-01 -0.35445E-01 2932 0.314E-01 0.319E-01
RMM: 3 -0.165260902677E+04 -0.28724E+00 -0.61608E-02 2601 0.137E-01 0.202E+00
RMM: 4 -0.165234482968E+04 0.26420E+00 -0.22058E-02 2475 0.861E-02 0.865E-01
RMM: 5 -0.165237111529E+04 -0.26286E-01 -0.11724E-02 2610 0.575E-02 0.117E+00
RMM: 6 -0.165233902224E+04 0.32093E-01 -0.59848E-03 2575 0.393E-02 0.471E-01
RMM: 7 -0.165232760287E+04 0.11419E-01 -0.33035E-03 2487 0.337E-02 0.292E-01
RMM: 8 -0.165232956866E+04 -0.19658E-02 -0.22569E-03 2541 0.256E-02 0.280E-01
RMM: 9 -0.165232775613E+04 0.18125E-02 -0.20646E-03 2590 0.230E-02 0.244E-01
RMM: 10 -0.165232611373E+04 0.16424E-02 -0.13922E-03 2557 0.215E-02 0.153E-01
RMM: 11 -0.165232541151E+04 0.70222E-03 -0.44091E-04 2439 0.137E-02 0.579E-02
RMM: 12 -0.165232534289E+04 0.68627E-04 -0.10325E-04 2252 0.672E-03 0.311E-02
RMM: 13 -0.165232532109E+04 0.21793E-04 -0.28799E-05 1621 0.330E-03 0.126E-02
RMM: 14 -0.165232532149E+04 -0.40034E-06 -0.87832E-06 1383 0.175E-03
4521 T= 1530. E= -.14737692E+04 F= -.16523253E+04 E0= -.16523313E+04 EK= 0.56757E+02 SP= 0.12E+03 SK= 0.28E-03
Information: wavefunction orthogonal band 1204 0.8977
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165207380024E+04 0.25152E+00 -0.14709E+00 2422 0.860E-01 0.628E-01
RMM: 2 -0.165211832383E+04 -0.44524E-01 -0.39994E-01 2936 0.327E-01 0.559E-01
RMM: 3 -0.165274438758E+04 -0.62606E+00 -0.80603E-02 2553 0.157E-01 0.426E+00
RMM: 4 -0.165231442041E+04 0.42997E+00 -0.41997E-02 2490 0.116E-01 0.167E+00
RMM: 5 -0.165216319855E+04 0.15122E+00 -0.17652E-02 2521 0.773E-02 0.961E-01
RMM: 6 -0.165212208955E+04 0.41109E-01 -0.97125E-03 2493 0.539E-02 0.408E-01
RMM: 7 -0.165211809359E+04 0.39960E-02 -0.47324E-03 2507 0.399E-02 0.309E-01
RMM: 8 -0.165211747336E+04 0.62023E-03 -0.19596E-03 2470 0.269E-02 0.210E-01
RMM: 9 -0.165211987334E+04 -0.24000E-02 -0.24325E-03 2624 0.240E-02 0.310E-01
RMM: 10 -0.165211599272E+04 0.38806E-02 -0.14993E-03 2561 0.212E-02 0.127E-01
RMM: 11 -0.165211543109E+04 0.56163E-03 -0.50541E-04 2464 0.138E-02 0.645E-02
RMM: 12 -0.165211532074E+04 0.11035E-03 -0.13390E-04 2298 0.753E-03 0.293E-02
RMM: 13 -0.165211530512E+04 0.15615E-04 -0.41028E-05 1704 0.356E-03 0.123E-02
RMM: 14 -0.165211530439E+04 0.73451E-06 -0.10341E-05 1385 0.189E-03
4522 T= 1523. E= -.14737603E+04 F= -.16521153E+04 E0= -.16521191E+04 EK= 0.56513E+02 SP= 0.12E+03 SK= 0.99E-03
Information: wavefunction orthogonal band 1210 0.8495
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165210811362E+04 0.71915E-02 -0.14682E+00 2423 0.853E-01 0.615E-01
RMM: 2 -0.165221283196E+04 -0.10472E+00 -0.41627E-01 2937 0.329E-01 0.153E+00
RMM: 3 -0.165225054099E+04 -0.37709E-01 -0.56782E-02 2589 0.136E-01 0.174E+00
RMM: 4 -0.165227505069E+04 -0.24510E-01 -0.37395E-02 2593 0.981E-02 0.132E+00
RMM: 5 -0.165224695864E+04 0.28092E-01 -0.19697E-02 2499 0.750E-02 0.117E+00
RMM: 6 -0.165215945376E+04 0.87505E-01 -0.92755E-03 2510 0.508E-02 0.430E-01
RMM: 7 -0.165215448200E+04 0.49718E-02 -0.48080E-03 2517 0.390E-02 0.320E-01
RMM: 8 -0.165215429349E+04 0.18851E-03 -0.22177E-03 2474 0.278E-02 0.269E-01
RMM: 9 -0.165215466529E+04 -0.37180E-03 -0.22750E-03 2589 0.246E-02 0.270E-01
RMM: 10 -0.165215150984E+04 0.31554E-02 -0.13076E-03 2520 0.208E-02 0.123E-01
RMM: 11 -0.165215114233E+04 0.36751E-03 -0.37184E-04 2397 0.130E-02 0.514E-02
RMM: 12 -0.165215109614E+04 0.46189E-04 -0.87909E-05 2227 0.607E-03 0.263E-02
RMM: 13 -0.165215108079E+04 0.15355E-04 -0.27994E-05 1626 0.304E-03 0.995E-03
RMM: 14 -0.165215108073E+04 0.59881E-07 -0.87200E-06 1380 0.174E-03
4523 T= 1523. E= -.14737570E+04 F= -.16521511E+04 E0= -.16521529E+04 EK= 0.56489E+02 SP= 0.12E+03 SK= 0.20E-02
Information: wavefunction orthogonal band 1208 0.8715
Information: wavefunction orthogonal band 1209 0.8977
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165238471881E+04 -0.23364E+00 -0.13713E+00 2422 0.827E-01 0.590E-01
RMM: 2 -0.165244276389E+04 -0.58045E-01 -0.38679E-01 2934 0.318E-01 0.850E-01
RMM: 3 -0.165269748038E+04 -0.25472E+00 -0.61284E-02 2571 0.139E-01 0.284E+00
RMM: 4 -0.165279971474E+04 -0.10223E+00 -0.44348E-02 2564 0.107E-01 0.240E+00
RMM: 5 -0.165245890084E+04 0.34081E+00 -0.20861E-02 2490 0.805E-02 0.814E-01
RMM: 6 -0.165243183110E+04 0.27070E-01 -0.10466E-02 2515 0.552E-02 0.398E-01
RMM: 7 -0.165242764479E+04 0.41863E-02 -0.47083E-03 2519 0.381E-02 0.290E-01
RMM: 8 -0.165242682817E+04 0.81662E-03 -0.18181E-03 2480 0.248E-02 0.219E-01
RMM: 9 -0.165242834174E+04 -0.15136E-02 -0.18169E-03 2566 0.213E-02 0.267E-01
RMM: 10 -0.165242512268E+04 0.32191E-02 -0.11692E-03 2536 0.198E-02 0.106E-01
RMM: 11 -0.165242493962E+04 0.18306E-03 -0.38897E-04 2440 0.129E-02 0.635E-02
RMM: 12 -0.165242486095E+04 0.78673E-04 -0.10343E-04 2252 0.683E-03 0.332E-02
RMM: 13 -0.165242483888E+04 0.22072E-04 -0.34647E-05 1665 0.335E-03 0.157E-02
RMM: 14 -0.165242483537E+04 0.35056E-05 -0.11476E-05 1382 0.203E-03
4524 T= 1527. E= -.14737675E+04 F= -.16524248E+04 E0= -.16524240E+04 EK= 0.56667E+02 SP= 0.12E+03 SK= 0.34E-02
Information: wavefunction orthogonal band 1203 0.8957
Information: wavefunction orthogonal band 1205 0.8967
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165271237983E+04 -0.28754E+00 -0.13168E+00 2420 0.818E-01 0.579E-01
RMM: 2 -0.165276276543E+04 -0.50386E-01 -0.35431E-01 2935 0.310E-01 0.552E-01
RMM: 3 -0.165306709989E+04 -0.30433E+00 -0.63530E-02 2561 0.137E-01 0.219E+00
RMM: 4 -0.165279237994E+04 0.27472E+00 -0.30417E-02 2455 0.100E-01 0.101E+00
RMM: 5 -0.165283311861E+04 -0.40739E-01 -0.11930E-02 2569 0.610E-02 0.161E+00
RMM: 6 -0.165275167440E+04 0.81444E-01 -0.61756E-03 2493 0.435E-02 0.352E-01
RMM: 7 -0.165275305919E+04 -0.13848E-02 -0.41286E-03 2539 0.357E-02 0.324E-01
RMM: 8 -0.165275721919E+04 -0.41600E-02 -0.31494E-03 2574 0.277E-02 0.365E-01
RMM: 9 -0.165274960137E+04 0.76178E-02 -0.17868E-03 2535 0.230E-02 0.161E-01
RMM: 10 -0.165274890270E+04 0.69866E-03 -0.67576E-04 2446 0.172E-02 0.748E-02
RMM: 11 -0.165274883275E+04 0.69950E-04 -0.24685E-04 2399 0.106E-02 0.571E-02
RMM: 12 -0.165274876972E+04 0.63031E-04 -0.72355E-05 2167 0.574E-03 0.254E-02
RMM: 13 -0.165274876239E+04 0.73337E-05 -0.28003E-05 1611 0.293E-03
4525 T= 1533. E= -.14737768E+04 F= -.16527488E+04 E0= -.16527454E+04 EK= 0.56871E+02 SP= 0.12E+03 SK= 0.56E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165292271774E+04 -0.17395E+00 -0.13393E+00 2421 0.822E-01 0.608E-01
RMM: 2 -0.165296326925E+04 -0.40552E-01 -0.36185E-01 2936 0.314E-01 0.598E-01
RMM: 3 -0.165358571542E+04 -0.62245E+00 -0.72940E-02 2566 0.148E-01 0.452E+00
RMM: 4 -0.165299724225E+04 0.58847E+00 -0.31786E-02 2480 0.105E-01 0.764E-01
RMM: 5 -0.165297168109E+04 0.25561E-01 -0.11142E-02 2507 0.659E-02 0.474E-01
RMM: 6 -0.165301580387E+04 -0.44123E-01 -0.85794E-03 2550 0.447E-02 0.958E-01
RMM: 7 -0.165296406396E+04 0.51740E-01 -0.46060E-03 2525 0.370E-02 0.332E-01
RMM: 8 -0.165296740074E+04 -0.33368E-02 -0.37894E-03 2575 0.310E-02 0.381E-01
RMM: 9 -0.165296068566E+04 0.67151E-02 -0.19732E-03 2526 0.245E-02 0.170E-01
RMM: 10 -0.165296071019E+04 -0.24533E-04 -0.98476E-04 2492 0.186E-02 0.124E-01
RMM: 11 -0.165296025566E+04 0.45453E-03 -0.45921E-04 2463 0.132E-02 0.771E-02
RMM: 12 -0.165296005107E+04 0.20460E-03 -0.11666E-04 2294 0.715E-03 0.351E-02
RMM: 13 -0.165296003511E+04 0.15953E-04 -0.39093E-05 1699 0.374E-03 0.196E-02
RMM: 14 -0.165296003143E+04 0.36791E-05 -0.13360E-05 1395 0.216E-03
4526 T= 1535. E= -.14737800E+04 F= -.16529600E+04 E0= -.16529569E+04 EK= 0.56937E+02 SP= 0.12E+03 SK= 0.87E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165296626715E+04 -0.62320E-02 -0.14323E+00 2422 0.833E-01 0.607E-01
RMM: 2 -0.165304253731E+04 -0.76270E-01 -0.41396E-01 2931 0.325E-01 0.109E+00
RMM: 3 -0.165319111921E+04 -0.14858E+00 -0.58669E-02 2589 0.136E-01 0.241E+00
RMM: 4 -0.165326375725E+04 -0.72638E-01 -0.32529E-02 2508 0.100E-01 0.197E+00
RMM: 5 -0.165301574721E+04 0.24801E+00 -0.13341E-02 2478 0.683E-02 0.430E-01
RMM: 6 -0.165302080855E+04 -0.50613E-02 -0.74822E-03 2563 0.463E-02 0.440E-01
RMM: 7 -0.165301359474E+04 0.72138E-02 -0.40395E-03 2496 0.340E-02 0.315E-01
RMM: 8 -0.165301222420E+04 0.13705E-02 -0.22339E-03 2510 0.261E-02 0.234E-01
RMM: 9 -0.165301309576E+04 -0.87156E-03 -0.21598E-03 2594 0.228E-02 0.294E-01
RMM: 10 -0.165300996619E+04 0.31296E-02 -0.14329E-03 2547 0.212E-02 0.151E-01
RMM: 11 -0.165300948941E+04 0.47678E-03 -0.47447E-04 2435 0.139E-02 0.670E-02
RMM: 12 -0.165300939863E+04 0.90782E-04 -0.11399E-04 2272 0.709E-03 0.287E-02
RMM: 13 -0.165300938581E+04 0.12821E-04 -0.33211E-05 1638 0.341E-03 0.135E-02
RMM: 14 -0.165300938890E+04 -0.30941E-05 -0.12196E-05 1411 0.198E-03
4527 T= 1532. E= -.14737755E+04 F= -.16530094E+04 E0= -.16530106E+04 EK= 0.56816E+02 SP= 0.12E+03 SK= 0.12E-01
Information: wavefunction orthogonal band 1204 0.8943
Information: wavefunction orthogonal band 1207 0.8556
Information: wavefunction orthogonal band 1209 0.8692
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165289731705E+04 0.11207E+00 -0.14056E+00 2421 0.832E-01 0.596E-01
RMM: 2 -0.165295016821E+04 -0.52851E-01 -0.40138E-01 2936 0.320E-01 0.688E-01
RMM: 3 -0.165331881837E+04 -0.36865E+00 -0.64334E-02 2582 0.141E-01 0.342E+00
RMM: 4 -0.165305013124E+04 0.26869E+00 -0.30273E-02 2474 0.103E-01 0.132E+00
RMM: 5 -0.165297802833E+04 0.72103E-01 -0.12727E-02 2500 0.660E-02 0.855E-01
RMM: 6 -0.165294548301E+04 0.32545E-01 -0.73107E-03 2517 0.460E-02 0.370E-01
RMM: 7 -0.165294171500E+04 0.37680E-02 -0.34476E-03 2549 0.321E-02 0.247E-01
RMM: 8 -0.165294101015E+04 0.70485E-03 -0.18576E-03 2503 0.234E-02 0.232E-01
RMM: 9 -0.165293968295E+04 0.13272E-02 -0.12404E-03 2506 0.214E-02 0.133E-01
RMM: 10 -0.165294089038E+04 -0.12074E-02 -0.86038E-04 2520 0.167E-02 0.170E-01
RMM: 11 -0.165293933764E+04 0.15527E-02 -0.39265E-04 2444 0.107E-02 0.652E-02
RMM: 12 -0.165293917268E+04 0.16496E-03 -0.89076E-05 2236 0.633E-03 0.212E-02
RMM: 13 -0.165293916859E+04 0.40905E-05 -0.29823E-05 1614 0.300E-03
4528 T= 1524. E= -.14737710E+04 F= -.16529392E+04 E0= -.16529446E+04 EK= 0.56547E+02 SP= 0.12E+03 SK= 0.16E-01
Information: wavefunction orthogonal band 1201 0.8879
Information: wavefunction orthogonal band 1210 0.8650
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165274799873E+04 0.19117E+00 -0.12794E+00 2420 0.807E-01 0.585E-01
RMM: 2 -0.165280113441E+04 -0.53136E-01 -0.35779E-01 2931 0.305E-01 0.811E-01
RMM: 3 -0.165304569158E+04 -0.24456E+00 -0.57568E-02 2579 0.135E-01 0.279E+00
RMM: 4 -0.165323200440E+04 -0.18631E+00 -0.43406E-02 2544 0.108E-01 0.301E+00
RMM: 5 -0.165280640172E+04 0.42560E+00 -0.20949E-02 2494 0.832E-02 0.680E-01
RMM: 6 -0.165279262430E+04 0.13777E-01 -0.96217E-03 2526 0.547E-02 0.403E-01
RMM: 7 -0.165278621738E+04 0.64069E-02 -0.35448E-03 2460 0.364E-02 0.295E-01
RMM: 8 -0.165278523132E+04 0.98606E-03 -0.14179E-03 2433 0.247E-02 0.165E-01
RMM: 9 -0.165278611317E+04 -0.88185E-03 -0.12825E-03 2539 0.203E-02 0.199E-01
RMM: 10 -0.165278730553E+04 -0.11924E-02 -0.14227E-03 2656 0.190E-02 0.201E-01
RMM: 11 -0.165278509808E+04 0.22075E-02 -0.70660E-04 2538 0.136E-02 0.840E-02
RMM: 12 -0.165278477539E+04 0.32268E-03 -0.15061E-04 2302 0.801E-03 0.311E-02
RMM: 13 -0.165278475727E+04 0.18125E-04 -0.38704E-05 1682 0.375E-03 0.152E-02
RMM: 14 -0.165278475575E+04 0.15163E-05 -0.12477E-05 1415 0.211E-03
4529 T= 1514. E= -.14737711E+04 F= -.16527848E+04 E0= -.16527891E+04 EK= 0.56168E+02 SP= 0.12E+03 SK= 0.19E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165247513913E+04 0.30962E+00 -0.12377E+00 2420 0.783E-01 0.542E-01
RMM: 2 -0.165254295252E+04 -0.67813E-01 -0.36280E-01 2920 0.302E-01 0.995E-01
RMM: 3 -0.165267769432E+04 -0.13474E+00 -0.49371E-02 2599 0.126E-01 0.238E+00
RMM: 4 -0.165257040089E+04 0.10729E+00 -0.30995E-02 2538 0.938E-02 0.937E-01
RMM: 5 -0.165253174113E+04 0.38660E-01 -0.11523E-02 2477 0.623E-02 0.615E-01
RMM: 6 -0.165253897529E+04 -0.72342E-02 -0.64588E-03 2541 0.403E-02 0.708E-01
RMM: 7 -0.165251441312E+04 0.24562E-01 -0.34032E-03 2511 0.317E-02 0.248E-01
RMM: 8 -0.165252054875E+04 -0.61356E-02 -0.33123E-03 2621 0.275E-02 0.409E-01
RMM: 9 -0.165251259443E+04 0.79543E-02 -0.20743E-03 2576 0.243E-02 0.170E-01
RMM: 10 -0.165251226207E+04 0.33236E-03 -0.76787E-04 2464 0.177E-02 0.117E-01
RMM: 11 -0.165251206508E+04 0.19699E-03 -0.31213E-04 2419 0.121E-02 0.616E-02
RMM: 12 -0.165251202993E+04 0.35151E-04 -0.11850E-04 2321 0.689E-03 0.398E-02
RMM: 13 -0.165251198014E+04 0.49792E-04 -0.32309E-05 1664 0.360E-03 0.169E-02
RMM: 14 -0.165251197692E+04 0.32195E-05 -0.11323E-05 1382 0.200E-03
4530 T= 1500. E= -.14737676E+04 F= -.16525120E+04 E0= -.16525090E+04 EK= 0.55663E+02 SP= 0.12E+03 SK= 0.20E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165204700299E+04 0.46498E+00 -0.12897E+00 2423 0.783E-01 0.519E-01
RMM: 2 -0.165217866140E+04 -0.13166E+00 -0.40065E-01 2932 0.311E-01 0.177E+00
RMM: 3 -0.165213905944E+04 0.39602E-01 -0.49792E-02 2600 0.128E-01 0.132E+00
RMM: 4 -0.165253843762E+04 -0.39938E+00 -0.45187E-02 2610 0.993E-02 0.258E+00
RMM: 5 -0.165213334033E+04 0.40510E+00 -0.27760E-02 2524 0.868E-02 0.101E+00
RMM: 6 -0.165208972812E+04 0.43612E-01 -0.91324E-03 2480 0.555E-02 0.274E-01
RMM: 7 -0.165209609960E+04 -0.63715E-02 -0.53766E-03 2583 0.369E-02 0.389E-01
RMM: 8 -0.165209217411E+04 0.39255E-02 -0.32750E-03 2529 0.293E-02 0.312E-01
RMM: 9 -0.165208848848E+04 0.36856E-02 -0.14638E-03 2488 0.223E-02 0.144E-01
RMM: 10 -0.165208820187E+04 0.28661E-03 -0.67988E-04 2473 0.161E-02 0.108E-01
RMM: 11 -0.165208793351E+04 0.26837E-03 -0.27649E-04 2418 0.107E-02 0.643E-02
RMM: 12 -0.165208785453E+04 0.78983E-04 -0.95585E-05 2258 0.651E-03 0.287E-02
RMM: 13 -0.165208784319E+04 0.11335E-04 -0.34280E-05 1656 0.334E-03 0.148E-02
RMM: 14 -0.165208784457E+04 -0.13808E-05 -0.13035E-05 1412 0.208E-03
4531 T= 1483. E= -.14737633E+04 F= -.16520878E+04 E0= -.16520748E+04 EK= 0.55009E+02 SP= 0.12E+03 SK= 0.19E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165150407408E+04 0.58377E+00 -0.14225E+00 2427 0.812E-01 0.535E-01
RMM: 2 -0.165156300010E+04 -0.58926E-01 -0.44911E-01 2956 0.324E-01 0.617E-01
RMM: 3 -0.165179700203E+04 -0.23400E+00 -0.60618E-02 2597 0.136E-01 0.236E+00
RMM: 4 -0.165195931438E+04 -0.16231E+00 -0.36728E-02 2507 0.104E-01 0.335E+00
RMM: 5 -0.165156194065E+04 0.39737E+00 -0.16534E-02 2475 0.778E-02 0.548E-01
RMM: 6 -0.165155757367E+04 0.43670E-02 -0.82310E-03 2552 0.500E-02 0.393E-01
RMM: 7 -0.165155551594E+04 0.20577E-02 -0.39009E-03 2480 0.355E-02 0.368E-01
RMM: 8 -0.165155274755E+04 0.27684E-02 -0.17355E-03 2456 0.261E-02 0.220E-01
RMM: 9 -0.165155544287E+04 -0.26953E-02 -0.16148E-03 2556 0.198E-02 0.287E-01
RMM: 10 -0.165155137162E+04 0.40712E-02 -0.13100E-03 2585 0.194E-02 0.140E-01
RMM: 11 -0.165155097947E+04 0.39215E-03 -0.47654E-04 2456 0.139E-02 0.853E-02
RMM: 12 -0.165155079838E+04 0.18109E-03 -0.12194E-04 2297 0.754E-03 0.319E-02
RMM: 13 -0.165155078764E+04 0.10739E-04 -0.40987E-05 1720 0.376E-03 0.205E-02
RMM: 14 -0.165155078136E+04 0.62785E-05 -0.14028E-05 1408 0.229E-03
4532 T= 1463. E= -.14737462E+04 F= -.16515508E+04 E0= -.16515301E+04 EK= 0.54274E+02 SP= 0.12E+03 SK= 0.15E-01
Information: wavefunction orthogonal band 1198 0.8935
Information: wavefunction orthogonal band 1205 0.8904
Information: wavefunction orthogonal band 1207 0.8997
Information: wavefunction orthogonal band 1209 0.8798
Information: wavefunction orthogonal band 1210 0.8690
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165106603831E+04 0.48475E+00 -0.12982E+00 2421 0.798E-01 0.565E-01
RMM: 2 -0.165118581091E+04 -0.11977E+00 -0.38556E-01 2928 0.309E-01 0.173E+00
RMM: 3 -0.165117697945E+04 0.88315E-02 -0.50836E-02 2599 0.128E-01 0.163E+00
RMM: 4 -0.165121172529E+04 -0.34746E-01 -0.24499E-02 2645 0.812E-02 0.125E+00
RMM: 5 -0.165113116995E+04 0.80555E-01 -0.10149E-02 2485 0.553E-02 0.771E-01
RMM: 6 -0.165111562234E+04 0.15548E-01 -0.70038E-03 2528 0.435E-02 0.439E-01
RMM: 7 -0.165110880929E+04 0.68130E-02 -0.39499E-03 2521 0.342E-02 0.312E-01
RMM: 8 -0.165111421053E+04 -0.54012E-02 -0.36124E-03 2618 0.305E-02 0.432E-01
RMM: 9 -0.165110610530E+04 0.81052E-02 -0.22785E-03 2574 0.246E-02 0.165E-01
RMM: 10 -0.165110541294E+04 0.69236E-03 -0.71459E-04 2430 0.178E-02 0.949E-02
RMM: 11 -0.165110534621E+04 0.66730E-04 -0.27058E-04 2413 0.107E-02 0.596E-02
RMM: 12 -0.165110522111E+04 0.12511E-03 -0.88025E-05 2290 0.596E-03 0.332E-02
RMM: 13 -0.165110518537E+04 0.35735E-04 -0.26688E-05 1598 0.322E-03 0.142E-02
RMM: 14 -0.165110518437E+04 0.10022E-05 -0.84073E-06 1380 0.183E-03
4533 T= 1447. E= -.14737285E+04 F= -.16511052E+04 E0= -.16510819E+04 EK= 0.53666E+02 SP= 0.12E+03 SK= 0.94E-02
Information: wavefunction orthogonal band 1201 0.8909
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165094330661E+04 0.16188E+00 -0.11771E+00 2421 0.771E-01 0.585E-01
RMM: 2 -0.165104784991E+04 -0.10454E+00 -0.33623E-01 2924 0.294E-01 0.154E+00
RMM: 3 -0.165108049676E+04 -0.32647E-01 -0.47566E-02 2588 0.124E-01 0.195E+00
RMM: 4 -0.165139452375E+04 -0.31403E+00 -0.41669E-02 2585 0.995E-02 0.262E+00
RMM: 5 -0.165101452730E+04 0.38000E+00 -0.23624E-02 2517 0.823E-02 0.970E-01
RMM: 6 -0.165098095465E+04 0.33573E-01 -0.10867E-02 2507 0.584E-02 0.402E-01
RMM: 7 -0.165098801334E+04 -0.70587E-02 -0.48751E-03 2532 0.381E-02 0.438E-01
RMM: 8 -0.165098295975E+04 0.50536E-02 -0.35817E-03 2545 0.307E-02 0.384E-01
RMM: 9 -0.165097762965E+04 0.53301E-02 -0.17086E-03 2493 0.249E-02 0.152E-01
RMM: 10 -0.165097781262E+04 -0.18297E-03 -0.89250E-04 2487 0.179E-02 0.152E-01
RMM: 11 -0.165097714969E+04 0.66293E-03 -0.42263E-04 2457 0.131E-02 0.703E-02
RMM: 12 -0.165097703439E+04 0.11530E-03 -0.12101E-04 2277 0.739E-03 0.345E-02
RMM: 13 -0.165097701792E+04 0.16470E-04 -0.36052E-05 1666 0.379E-03 0.156E-02
RMM: 14 -0.165097701713E+04 0.79548E-06 -0.10988E-05 1386 0.201E-03
4534 T= 1440. E= -.14737231E+04 F= -.16509770E+04 E0= -.16509551E+04 EK= 0.53412E+02 SP= 0.12E+03 SK= 0.43E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165123611870E+04 -0.25910E+00 -0.11438E+00 2420 0.764E-01 0.579E-01
RMM: 2 -0.165131636958E+04 -0.80251E-01 -0.33185E-01 2932 0.289E-01 0.120E+00
RMM: 3 -0.165139140849E+04 -0.75039E-01 -0.46513E-02 2573 0.123E-01 0.201E+00
RMM: 4 -0.165194706924E+04 -0.55566E+00 -0.50185E-02 2544 0.110E-01 0.389E+00
RMM: 5 -0.165127481302E+04 0.67226E+00 -0.27223E-02 2510 0.941E-02 0.498E-01
RMM: 6 -0.165128472866E+04 -0.99156E-02 -0.99343E-03 2545 0.571E-02 0.514E-01
RMM: 7 -0.165127546891E+04 0.92597E-02 -0.49680E-03 2487 0.387E-02 0.385E-01
RMM: 8 -0.165127427020E+04 0.11987E-02 -0.28143E-03 2497 0.302E-02 0.321E-01
RMM: 9 -0.165127167979E+04 0.25904E-02 -0.18497E-03 2535 0.221E-02 0.234E-01
RMM: 10 -0.165126987518E+04 0.18046E-02 -0.88822E-04 2475 0.182E-02 0.154E-01
RMM: 11 -0.165126942458E+04 0.45060E-03 -0.33598E-04 2405 0.123E-02 0.769E-02
RMM: 12 -0.165126931293E+04 0.11165E-03 -0.12457E-04 2295 0.749E-03 0.383E-02
RMM: 13 -0.165126929278E+04 0.20144E-04 -0.37477E-05 1677 0.391E-03 0.167E-02
RMM: 14 -0.165126929042E+04 0.23577E-05 -0.15370E-05 1432 0.220E-03
4535 T= 1445. E= -.14737392E+04 F= -.16512693E+04 E0= -.16512494E+04 EK= 0.53610E+02 SP= 0.12E+03 SK= 0.12E-02
Information: wavefunction orthogonal band 1210 0.8831
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165185001005E+04 -0.58072E+00 -0.12032E+00 2422 0.777E-01 0.569E-01
RMM: 2 -0.165189090777E+04 -0.40898E-01 -0.35263E-01 2942 0.295E-01 0.544E-01
RMM: 3 -0.165229488413E+04 -0.40398E+00 -0.70146E-02 2538 0.146E-01 0.315E+00
RMM: 4 -0.165204358945E+04 0.25129E+00 -0.35013E-02 2504 0.102E-01 0.164E+00
RMM: 5 -0.165205220592E+04 -0.86165E-02 -0.19738E-02 2535 0.769E-02 0.229E+00
RMM: 6 -0.165189004167E+04 0.16216E+00 -0.11038E-02 2512 0.593E-02 0.418E-01
RMM: 7 -0.165189328610E+04 -0.32444E-02 -0.65074E-03 2549 0.435E-02 0.376E-01
RMM: 8 -0.165189529255E+04 -0.20064E-02 -0.42655E-03 2551 0.327E-02 0.482E-01
RMM: 9 -0.165188601373E+04 0.92788E-02 -0.20859E-03 2508 0.260E-02 0.158E-01
RMM: 10 -0.165188607590E+04 -0.62179E-04 -0.86980E-04 2450 0.191E-02 0.141E-01
RMM: 11 -0.165188588209E+04 0.19382E-03 -0.46338E-04 2449 0.142E-02 0.889E-02
RMM: 12 -0.165188578768E+04 0.94403E-04 -0.19099E-04 2348 0.885E-03 0.646E-02
RMM: 13 -0.165188566834E+04 0.11934E-03 -0.56266E-05 2022 0.490E-03 0.220E-02
RMM: 14 -0.165188566219E+04 0.61476E-05 -0.18784E-05 1484 0.253E-03
4536 T= 1460. E= -.14737563E+04 F= -.16518857E+04 E0= -.16518662E+04 EK= 0.54179E+02 SP= 0.12E+03 SK= 0.62E-04
Information: wavefunction orthogonal band 1205 0.8956
Information: wavefunction orthogonal band 1206 0.8967
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165257675874E+04 -0.69109E+00 -0.12553E+00 2420 0.797E-01 0.592E-01
RMM: 2 -0.165262228422E+04 -0.45525E-01 -0.35091E-01 2939 0.300E-01 0.568E-01
RMM: 3 -0.165304235435E+04 -0.42007E+00 -0.68370E-02 2567 0.140E-01 0.273E+00
RMM: 4 -0.165268278136E+04 0.35957E+00 -0.36118E-02 2461 0.110E-01 0.188E+00
RMM: 5 -0.165273565818E+04 -0.52877E-01 -0.16267E-02 2509 0.742E-02 0.187E+00
RMM: 6 -0.165262092732E+04 0.11473E+00 -0.88123E-03 2523 0.528E-02 0.429E-01
RMM: 7 -0.165261731350E+04 0.36138E-02 -0.42266E-03 2515 0.373E-02 0.376E-01
RMM: 8 -0.165261916511E+04 -0.18516E-02 -0.33852E-03 2546 0.300E-02 0.375E-01
RMM: 9 -0.165261396490E+04 0.52002E-02 -0.21263E-03 2555 0.241E-02 0.213E-01
RMM: 10 -0.165261289386E+04 0.10710E-02 -0.10506E-03 2496 0.194E-02 0.163E-01
RMM: 11 -0.165261223417E+04 0.65970E-03 -0.45153E-04 2443 0.142E-02 0.674E-02
RMM: 12 -0.165261220132E+04 0.32843E-04 -0.15492E-04 2339 0.814E-03 0.538E-02
RMM: 13 -0.165261212917E+04 0.72157E-04 -0.52811E-05 1932 0.461E-03 0.259E-02
RMM: 14 -0.165261211577E+04 0.13396E-04 -0.16875E-05 1445 0.253E-03 0.142E-02
RMM: 15 -0.165261211453E+04 0.12368E-05 -0.77612E-06 1379 0.165E-03
4537 T= 1480. E= -.14737693E+04 F= -.16526121E+04 E0= -.16525919E+04 EK= 0.54897E+02 SP= 0.12E+03 SK= 0.75E-04
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165323460331E+04 -0.62249E+00 -0.13716E+00 2420 0.837E-01 0.610E-01
RMM: 2 -0.165328210266E+04 -0.47499E-01 -0.37262E-01 2932 0.313E-01 0.581E-01
RMM: 3 -0.165371705351E+04 -0.43495E+00 -0.72647E-02 2566 0.145E-01 0.282E+00
RMM: 4 -0.165332999106E+04 0.38706E+00 -0.32921E-02 2458 0.106E-01 0.168E+00
RMM: 5 -0.165333919971E+04 -0.92087E-02 -0.12845E-02 2538 0.662E-02 0.131E+00
RMM: 6 -0.165328119519E+04 0.58005E-01 -0.72500E-03 2572 0.453E-02 0.443E-01
RMM: 7 -0.165327639360E+04 0.48016E-02 -0.34898E-03 2473 0.360E-02 0.338E-01
RMM: 8 -0.165328042843E+04 -0.40348E-02 -0.33504E-03 2577 0.290E-02 0.410E-01
RMM: 9 -0.165327327108E+04 0.71573E-02 -0.23232E-03 2557 0.264E-02 0.225E-01
RMM: 10 -0.165327304905E+04 0.22203E-03 -0.13044E-03 2529 0.213E-02 0.163E-01
RMM: 11 -0.165327228817E+04 0.76089E-03 -0.51351E-04 2444 0.150E-02 0.613E-02
RMM: 12 -0.165327226593E+04 0.22240E-04 -0.13157E-04 2342 0.758E-03 0.477E-02
RMM: 13 -0.165327220148E+04 0.64447E-04 -0.40631E-05 1742 0.398E-03 0.190E-02
RMM: 14 -0.165327220234E+04 -0.85754E-06 -0.15631E-05 1410 0.236E-03
4538 T= 1498. E= -.14737703E+04 F= -.16532722E+04 E0= -.16532517E+04 EK= 0.55580E+02 SP= 0.12E+03 SK= 0.22E-03
Information: wavefunction orthogonal band 1202 0.9000
Information: wavefunction orthogonal band 1207 0.8583
Information: wavefunction orthogonal band 1208 0.8869
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165374429227E+04 -0.47209E+00 -0.13490E+00 2421 0.842E-01 0.627E-01
RMM: 2 -0.165385054591E+04 -0.10625E+00 -0.35799E-01 2904 0.311E-01 0.155E+00
RMM: 3 -0.165392078461E+04 -0.70239E-01 -0.55835E-02 2581 0.134E-01 0.228E+00
RMM: 4 -0.165384770327E+04 0.73081E-01 -0.22749E-02 2521 0.890E-02 0.101E+00
RMM: 5 -0.165381747358E+04 0.30230E-01 -0.94627E-03 2519 0.550E-02 0.871E-01
RMM: 6 -0.165378764843E+04 0.29825E-01 -0.59417E-03 2519 0.407E-02 0.423E-01
RMM: 7 -0.165378441365E+04 0.32348E-02 -0.34216E-03 2518 0.338E-02 0.328E-01
RMM: 8 -0.165378557930E+04 -0.11656E-02 -0.26581E-03 2552 0.272E-02 0.317E-01
RMM: 9 -0.165378290046E+04 0.26788E-02 -0.20051E-03 2576 0.229E-02 0.274E-01
RMM: 10 -0.165378106542E+04 0.18350E-02 -0.10689E-03 2507 0.203E-02 0.139E-01
RMM: 11 -0.165378080634E+04 0.25908E-03 -0.36306E-04 2417 0.128E-02 0.852E-02
RMM: 12 -0.165378069061E+04 0.11572E-03 -0.11145E-04 2289 0.710E-03 0.312E-02
RMM: 13 -0.165378068208E+04 0.85327E-05 -0.35184E-05 1669 0.354E-03
4539 T= 1512. E= -.14737858E+04 F= -.16537807E+04 E0= -.16537611E+04 EK= 0.56098E+02 SP= 0.12E+03 SK= 0.14E-03
Information: wavefunction orthogonal band 1209 0.8918
Information: wavefunction orthogonal band 1210 0.8839
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165389570880E+04 -0.11502E+00 -0.13023E+00 2421 0.829E-01 0.626E-01
RMM: 2 -0.165402490864E+04 -0.12920E+00 -0.33899E-01 2895 0.308E-01 0.169E+00
RMM: 3 -0.165402694027E+04 -0.20316E-02 -0.53731E-02 2589 0.132E-01 0.188E+00
RMM: 4 -0.165407825194E+04 -0.51312E-01 -0.31827E-02 2534 0.991E-02 0.175E+00
RMM: 5 -0.165400520612E+04 0.73046E-01 -0.16196E-02 2496 0.700E-02 0.121E+00
RMM: 6 -0.165393484551E+04 0.70361E-01 -0.87199E-03 2495 0.521E-02 0.351E-01
RMM: 7 -0.165393427823E+04 0.56727E-03 -0.36290E-03 2489 0.360E-02 0.353E-01
RMM: 8 -0.165393968010E+04 -0.54019E-02 -0.39698E-03 2600 0.314E-02 0.461E-01
RMM: 9 -0.165393107490E+04 0.86052E-02 -0.23005E-03 2549 0.262E-02 0.162E-01
RMM: 10 -0.165393111162E+04 -0.36725E-04 -0.87854E-04 2476 0.181E-02 0.138E-01
RMM: 11 -0.165393059002E+04 0.52160E-03 -0.43541E-04 2467 0.125E-02 0.741E-02
RMM: 12 -0.165393037720E+04 0.21282E-03 -0.10913E-04 2287 0.698E-03 0.365E-02
RMM: 13 -0.165393035360E+04 0.23601E-04 -0.34635E-05 1648 0.352E-03 0.179E-02
RMM: 14 -0.165393035173E+04 0.18734E-05 -0.12443E-05 1395 0.217E-03
4540 T= 1516. E= -.14737986E+04 F= -.16539304E+04 E0= -.16539137E+04 EK= 0.56249E+02 SP= 0.12E+03 SK= 0.16E-04
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165352192657E+04 0.40843E+00 -0.13616E+00 2422 0.852E-01 0.620E-01
RMM: 2 -0.165355677063E+04 -0.34844E-01 -0.31793E-01 2887 0.313E-01 0.431E-01
RMM: 3 -0.165401391123E+04 -0.45714E+00 -0.79165E-02 2582 0.146E-01 0.270E+00
RMM: 4 -0.165367106109E+04 0.34285E+00 -0.39118E-02 2458 0.109E-01 0.165E+00
RMM: 5 -0.165358933227E+04 0.81729E-01 -0.18567E-02 2488 0.786E-02 0.953E-01
RMM: 6 -0.165356590717E+04 0.23425E-01 -0.71448E-03 2604 0.435E-02 0.804E-01
RMM: 7 -0.165355745832E+04 0.84489E-02 -0.49469E-03 2517 0.388E-02 0.332E-01
RMM: 8 -0.165356422527E+04 -0.67669E-02 -0.44983E-03 2616 0.333E-02 0.449E-01
RMM: 9 -0.165355505812E+04 0.91671E-02 -0.26834E-03 2566 0.272E-02 0.208E-01
RMM: 10 -0.165355444414E+04 0.61398E-03 -0.13395E-03 2500 0.226E-02 0.179E-01
RMM: 11 -0.165355401626E+04 0.42788E-03 -0.59563E-04 2456 0.163E-02 0.847E-02
RMM: 12 -0.165355388023E+04 0.13603E-03 -0.18022E-04 2347 0.902E-03 0.389E-02
RMM: 13 -0.165355385192E+04 0.28309E-04 -0.50211E-05 1941 0.442E-03 0.235E-02
RMM: 14 -0.165355383400E+04 0.17918E-04 -0.16856E-05 1441 0.244E-03 0.138E-02
RMM: 15 -0.165355383210E+04 0.19053E-05 -0.66938E-06 1377 0.159E-03
4541 T= 1506. E= -.14737839E+04 F= -.16535538E+04 E0= -.16535411E+04 EK= 0.55887E+02 SP= 0.12E+03 SK= 0.51E-05
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165277200269E+04 0.78183E+00 -0.14584E+00 2421 0.877E-01 0.632E-01
RMM: 2 -0.165306757532E+04 -0.29557E+00 -0.36215E-01 2852 0.330E-01 0.281E+00
RMM: 3 -0.165283801936E+04 0.22956E+00 -0.63577E-02 2561 0.144E-01 0.116E+00
RMM: 4 -0.165342036247E+04 -0.58234E+00 -0.58113E-02 2573 0.115E-01 0.317E+00
RMM: 5 -0.165284297029E+04 0.57739E+00 -0.32695E-02 2523 0.958E-02 0.924E-01
RMM: 6 -0.165281197429E+04 0.30996E-01 -0.12556E-02 2504 0.631E-02 0.438E-01
RMM: 7 -0.165281550362E+04 -0.35293E-02 -0.73258E-03 2581 0.429E-02 0.382E-01
RMM: 8 -0.165282051808E+04 -0.50145E-02 -0.54774E-03 2571 0.362E-02 0.489E-01
RMM: 9 -0.165280769879E+04 0.12819E-01 -0.30792E-03 2523 0.313E-02 0.198E-01
RMM: 10 -0.165280723819E+04 0.46060E-03 -0.13128E-03 2471 0.227E-02 0.152E-01
RMM: 11 -0.165280673411E+04 0.50409E-03 -0.43682E-04 2414 0.141E-02 0.586E-02
RMM: 12 -0.165280669157E+04 0.42538E-04 -0.12835E-04 2315 0.741E-03 0.368E-02
RMM: 13 -0.165280666056E+04 0.31012E-04 -0.52471E-05 1916 0.391E-03 0.219E-02
RMM: 14 -0.165280664553E+04 0.15032E-04 -0.17760E-05 1463 0.254E-03 0.132E-02
RMM: 15 -0.165280664207E+04 0.34543E-05 -0.70343E-06 1380 0.166E-03
4542 T= 1487. E= -.14737590E+04 F= -.16528066E+04 E0= -.16527989E+04 EK= 0.55158E+02 SP= 0.12E+03 SK= 0.16E-06
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165196619830E+04 0.84045E+00 -0.14448E+00 2421 0.857E-01 0.584E-01
RMM: 2 -0.165208444899E+04 -0.11825E+00 -0.39333E-01 2904 0.327E-01 0.164E+00
RMM: 3 -0.165207519306E+04 0.92559E-02 -0.56571E-02 2609 0.135E-01 0.151E+00
RMM: 4 -0.165215709153E+04 -0.81898E-01 -0.29542E-02 2643 0.878E-02 0.141E+00
RMM: 5 -0.165204001725E+04 0.11707E+00 -0.12615E-02 2485 0.609E-02 0.950E-01
RMM: 6 -0.165201100942E+04 0.29008E-01 -0.80414E-03 2505 0.481E-02 0.388E-01
RMM: 7 -0.165200977630E+04 0.12331E-02 -0.43957E-03 2527 0.373E-02 0.329E-01
RMM: 8 -0.165201538090E+04 -0.56046E-02 -0.37686E-03 2583 0.317E-02 0.423E-01
RMM: 9 -0.165200760338E+04 0.77775E-02 -0.22355E-03 2543 0.254E-02 0.195E-01
RMM: 10 -0.165200650572E+04 0.10977E-02 -0.94603E-04 2465 0.199E-02 0.116E-01
RMM: 11 -0.165200628486E+04 0.22087E-03 -0.32174E-04 2399 0.123E-02 0.568E-02
RMM: 12 -0.165200622924E+04 0.55613E-04 -0.91547E-05 2264 0.631E-03 0.294E-02
RMM: 13 -0.165200621998E+04 0.92695E-05 -0.31621E-05 1641 0.327E-03
4543 T= 1466. E= -.14737489E+04 F= -.16520062E+04 E0= -.16520047E+04 EK= 0.54373E+02 SP= 0.12E+03 SK= 0.16E-03
Information: wavefunction orthogonal band 1210 0.8782
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165124968624E+04 0.75654E+00 -0.14157E+00 2422 0.838E-01 0.564E-01
RMM: 2 -0.165137005473E+04 -0.12037E+00 -0.39594E-01 2915 0.323E-01 0.126E+00
RMM: 3 -0.165135906751E+04 0.10987E-01 -0.56984E-02 2632 0.133E-01 0.147E+00
RMM: 4 -0.165159404934E+04 -0.23498E+00 -0.43075E-02 2536 0.106E-01 0.279E+00
RMM: 5 -0.165140339874E+04 0.19065E+00 -0.25912E-02 2508 0.866E-02 0.154E+00
RMM: 6 -0.165129318878E+04 0.11021E+00 -0.12673E-02 2494 0.657E-02 0.372E-01
RMM: 7 -0.165129325021E+04 -0.61437E-04 -0.55492E-03 2542 0.409E-02 0.315E-01
RMM: 8 -0.165129900086E+04 -0.57506E-02 -0.37078E-03 2543 0.316E-02 0.388E-01
RMM: 9 -0.165129190188E+04 0.70990E-02 -0.22626E-03 2526 0.254E-02 0.220E-01
RMM: 10 -0.165129040842E+04 0.14935E-02 -0.10250E-03 2472 0.204E-02 0.106E-01
RMM: 11 -0.165129034643E+04 0.61995E-04 -0.36066E-04 2414 0.125E-02 0.744E-02
RMM: 12 -0.165129019254E+04 0.15388E-03 -0.12839E-04 2327 0.710E-03 0.398E-02
RMM: 13 -0.165129015450E+04 0.38044E-04 -0.41410E-05 1722 0.401E-03 0.206E-02
RMM: 14 -0.165129014691E+04 0.75862E-05 -0.15023E-05 1406 0.238E-03
4544 T= 1447. E= -.14737448E+04 F= -.16512901E+04 E0= -.16512929E+04 EK= 0.53696E+02 SP= 0.12E+03 SK= 0.13E-02
Information: wavefunction orthogonal band 1197 0.8873
Information: wavefunction orthogonal band 1209 0.8907
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165060958277E+04 0.68057E+00 -0.14687E+00 2421 0.860E-01 0.604E-01
RMM: 2 -0.165066686458E+04 -0.57282E-01 -0.38768E-01 2907 0.323E-01 0.653E-01
RMM: 3 -0.165097900452E+04 -0.31214E+00 -0.69191E-02 2592 0.142E-01 0.284E+00
RMM: 4 -0.165089460103E+04 0.84403E-01 -0.45141E-02 2481 0.118E-01 0.261E+00
RMM: 5 -0.165076518503E+04 0.12942E+00 -0.23086E-02 2493 0.859E-02 0.150E+00
RMM: 6 -0.165065305412E+04 0.11213E+00 -0.11285E-02 2488 0.609E-02 0.396E-01
RMM: 7 -0.165065250044E+04 0.55368E-03 -0.55313E-03 2538 0.415E-02 0.323E-01
RMM: 8 -0.165065341848E+04 -0.91804E-03 -0.29703E-03 2496 0.310E-02 0.326E-01
RMM: 9 -0.165065296916E+04 0.44932E-03 -0.23551E-03 2556 0.253E-02 0.275E-01
RMM: 10 -0.165064993341E+04 0.30357E-02 -0.16125E-03 2536 0.224E-02 0.152E-01
RMM: 11 -0.165064927191E+04 0.66150E-03 -0.52496E-04 2434 0.151E-02 0.731E-02
RMM: 12 -0.165064916747E+04 0.10444E-03 -0.14534E-04 2338 0.792E-03 0.413E-02
RMM: 13 -0.165064912047E+04 0.47005E-04 -0.55421E-05 1923 0.407E-03 0.232E-02
RMM: 14 -0.165064910653E+04 0.13942E-04 -0.17773E-05 1456 0.256E-03 0.159E-02
RMM: 15 -0.165064910356E+04 0.29712E-05 -0.80000E-06 1380 0.175E-03
4545 T= 1432. E= -.14737394E+04 F= -.16506491E+04 E0= -.16506519E+04 EK= 0.53142E+02 SP= 0.12E+03 SK= 0.49E-02
Information: wavefunction orthogonal band 1203 0.8930
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165002440230E+04 0.62470E+00 -0.14643E+00 2420 0.863E-01 0.644E-01
RMM: 2 -0.165006279378E+04 -0.38391E-01 -0.38501E-01 2907 0.322E-01 0.388E-01
RMM: 3 -0.165083237170E+04 -0.76958E+00 -0.84517E-02 2567 0.154E-01 0.439E+00
RMM: 4 -0.165013404211E+04 0.69833E+00 -0.37015E-02 2459 0.113E-01 0.146E+00
RMM: 5 -0.165007338110E+04 0.60661E-01 -0.19922E-02 2514 0.814E-02 0.582E-01
RMM: 6 -0.165013886042E+04 -0.65479E-01 -0.11070E-02 2577 0.505E-02 0.112E+00
RMM: 7 -0.165006739096E+04 0.71469E-01 -0.59552E-03 2516 0.413E-02 0.364E-01
RMM: 8 -0.165006739150E+04 -0.53222E-06 -0.27799E-03 2483 0.310E-02 0.311E-01
RMM: 9 -0.165006810591E+04 -0.71442E-03 -0.23667E-03 2565 0.255E-02 0.316E-01
RMM: 10 -0.165006474414E+04 0.33618E-02 -0.17499E-03 2557 0.233E-02 0.195E-01
RMM: 11 -0.165006394098E+04 0.80316E-03 -0.64943E-04 2456 0.167E-02 0.101E-01
RMM: 12 -0.165006374113E+04 0.19986E-03 -0.21140E-04 2327 0.974E-03 0.449E-02
RMM: 13 -0.165006372545E+04 0.15673E-04 -0.58616E-05 1976 0.487E-03 0.270E-02
RMM: 14 -0.165006370664E+04 0.18809E-04 -0.21659E-05 1549 0.262E-03 0.165E-02
RMM: 15 -0.165006370147E+04 0.51743E-05 -0.78099E-06 1379 0.167E-03
4546 T= 1421. E= -.14737367E+04 F= -.16500637E+04 E0= -.16500632E+04 EK= 0.52699E+02 SP= 0.12E+03 SK= 0.12E-01
Information: wavefunction orthogonal band 1206 0.8947
Information: wavefunction orthogonal band 1208 0.8992
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164947925088E+04 0.58446E+00 -0.14426E+00 2421 0.857E-01 0.628E-01
RMM: 2 -0.164957002563E+04 -0.90775E-01 -0.37655E-01 2884 0.321E-01 0.112E+00
RMM: 3 -0.164969333751E+04 -0.12331E+00 -0.58912E-02 2605 0.136E-01 0.241E+00
RMM: 4 -0.164988586162E+04 -0.19252E+00 -0.52340E-02 2532 0.117E-01 0.278E+00
RMM: 5 -0.164964469853E+04 0.24116E+00 -0.30010E-02 2520 0.931E-02 0.152E+00
RMM: 6 -0.164952020525E+04 0.12449E+00 -0.13352E-02 2495 0.662E-02 0.352E-01
RMM: 7 -0.164952171626E+04 -0.15110E-02 -0.61715E-03 2555 0.420E-02 0.350E-01
RMM: 8 -0.164952243418E+04 -0.71792E-03 -0.27229E-03 2475 0.302E-02 0.305E-01
RMM: 9 -0.164952234664E+04 0.87542E-04 -0.23620E-03 2565 0.247E-02 0.342E-01
RMM: 10 -0.164951846997E+04 0.38767E-02 -0.14878E-03 2527 0.228E-02 0.138E-01
RMM: 11 -0.164951840062E+04 0.69346E-04 -0.67518E-04 2483 0.157E-02 0.977E-02
RMM: 12 -0.164951806981E+04 0.33081E-03 -0.20994E-04 2369 0.933E-03 0.519E-02
RMM: 13 -0.164951798381E+04 0.86005E-04 -0.60341E-05 2021 0.492E-03 0.200E-02
RMM: 14 -0.164951797877E+04 0.50419E-05 -0.21412E-05 1517 0.279E-03
4547 T= 1412. E= -.14737277E+04 F= -.16495180E+04 E0= -.16495126E+04 EK= 0.52369E+02 SP= 0.12E+03 SK= 0.25E-01
Information: wavefunction orthogonal band 1203 0.8722
Information: wavefunction orthogonal band 1205 0.8968
Information: wavefunction orthogonal band 1210 0.8901
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164904152250E+04 0.47646E+00 -0.14131E+00 2420 0.864E-01 0.649E-01
RMM: 2 -0.164925153307E+04 -0.21001E+00 -0.34180E-01 2846 0.318E-01 0.210E+00
RMM: 3 -0.164914677944E+04 0.10475E+00 -0.58439E-02 2582 0.137E-01 0.169E+00
RMM: 4 -0.164964858262E+04 -0.50180E+00 -0.62459E-02 2554 0.121E-01 0.339E+00
RMM: 5 -0.164919758843E+04 0.45099E+00 -0.42001E-02 2545 0.106E-01 0.148E+00
RMM: 6 -0.164907861246E+04 0.11898E+00 -0.16327E-02 2494 0.742E-02 0.382E-01
RMM: 7 -0.164908266278E+04 -0.40503E-02 -0.78716E-03 2581 0.444E-02 0.395E-01
RMM: 8 -0.164908256476E+04 0.98022E-04 -0.36965E-03 2493 0.333E-02 0.341E-01
RMM: 9 -0.164907856806E+04 0.39967E-02 -0.24104E-03 2520 0.259E-02 0.304E-01
RMM: 10 -0.164907642728E+04 0.21408E-02 -0.12511E-03 2489 0.219E-02 0.142E-01
RMM: 11 -0.164907601313E+04 0.41415E-03 -0.54817E-04 2456 0.150E-02 0.824E-02
RMM: 12 -0.164907592107E+04 0.92059E-04 -0.17623E-04 2331 0.892E-03 0.579E-02
RMM: 13 -0.164907582011E+04 0.10097E-03 -0.63534E-05 2043 0.484E-03 0.230E-02
RMM: 14 -0.164907581179E+04 0.83201E-05 -0.23474E-05 1560 0.292E-03
4548 T= 1408. E= -.14737094E+04 F= -.16490758E+04 E0= -.16490656E+04 EK= 0.52228E+02 SP= 0.12E+03 SK= 0.43E-01
Information: wavefunction orthogonal band 1202 0.8977
Information: wavefunction orthogonal band 1209 0.8905
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164887043982E+04 0.20538E+00 -0.13730E+00 2420 0.863E-01 0.617E-01
RMM: 2 -0.164901589529E+04 -0.14546E+00 -0.31005E-01 2851 0.313E-01 0.182E+00
RMM: 3 -0.164897201947E+04 0.43876E-01 -0.51798E-02 2599 0.129E-01 0.165E+00
RMM: 4 -0.164940395810E+04 -0.43194E+00 -0.52328E-02 2551 0.112E-01 0.308E+00
RMM: 5 -0.164895813897E+04 0.44582E+00 -0.28457E-02 2514 0.909E-02 0.105E+00
RMM: 6 -0.164890476206E+04 0.53377E-01 -0.11047E-02 2497 0.606E-02 0.371E-01
RMM: 7 -0.164890463469E+04 0.12737E-03 -0.50758E-03 2558 0.385E-02 0.314E-01
RMM: 8 -0.164890321970E+04 0.14150E-02 -0.23589E-03 2464 0.289E-02 0.247E-01
RMM: 9 -0.164890237693E+04 0.84276E-03 -0.13550E-03 2482 0.225E-02 0.173E-01
RMM: 10 -0.164890430379E+04 -0.19269E-02 -0.11708E-03 2557 0.179E-02 0.217E-01
RMM: 11 -0.164890180191E+04 0.25019E-02 -0.64376E-04 2515 0.134E-02 0.108E-01
RMM: 12 -0.164890149753E+04 0.30438E-03 -0.19202E-04 2327 0.893E-03 0.438E-02
RMM: 13 -0.164890145049E+04 0.47043E-04 -0.56016E-05 1931 0.448E-03 0.237E-02
RMM: 14 -0.164890144119E+04 0.93022E-05 -0.24014E-05 1557 0.286E-03
4549 T= 1413. E= -.14736974E+04 F= -.16489014E+04 E0= -.16488895E+04 EK= 0.52427E+02 SP= 0.12E+03 SK= 0.66E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164907593876E+04 -0.17449E+00 -0.13417E+00 2421 0.849E-01 0.577E-01
RMM: 2 -0.164918084050E+04 -0.10490E+00 -0.31003E-01 2851 0.310E-01 0.164E+00
RMM: 3 -0.164917668332E+04 0.41572E-02 -0.49965E-02 2641 0.126E-01 0.157E+00
RMM: 4 -0.164920274823E+04 -0.26065E-01 -0.20419E-02 2609 0.790E-02 0.121E+00
RMM: 5 -0.164912023920E+04 0.82509E-01 -0.82421E-03 2481 0.508E-02 0.605E-01
RMM: 6 -0.164911492744E+04 0.53118E-02 -0.68094E-03 2539 0.429E-02 0.446E-01
RMM: 7 -0.164910960228E+04 0.53252E-02 -0.32064E-03 2485 0.330E-02 0.350E-01
RMM: 8 -0.164910910693E+04 0.49534E-03 -0.17872E-03 2488 0.262E-02 0.233E-01
RMM: 9 -0.164911222357E+04 -0.31166E-02 -0.19500E-03 2602 0.234E-02 0.327E-01
RMM: 10 -0.164910889418E+04 0.33294E-02 -0.15487E-03 2603 0.201E-02 0.179E-01
RMM: 11 -0.164910744035E+04 0.14538E-02 -0.52717E-04 2464 0.138E-02 0.677E-02
RMM: 12 -0.164910728303E+04 0.15733E-03 -0.12739E-04 2296 0.709E-03 0.378E-02
RMM: 13 -0.164910724138E+04 0.41650E-04 -0.37748E-05 1692 0.368E-03 0.177E-02
RMM: 14 -0.164910724689E+04 -0.55171E-05 -0.13355E-05 1412 0.218E-03
4550 T= 1430. E= -.14737026E+04 F= -.16491072E+04 E0= -.16490990E+04 EK= 0.53068E+02 SP= 0.12E+03 SK= 0.90E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164959157247E+04 -0.48433E+00 -0.13779E+00 2423 0.851E-01 0.630E-01
RMM: 2 -0.164966146276E+04 -0.69890E-01 -0.33913E-01 2869 0.313E-01 0.108E+00
RMM: 3 -0.164983640140E+04 -0.17494E+00 -0.57059E-02 2586 0.134E-01 0.265E+00
RMM: 4 -0.164988108907E+04 -0.44688E-01 -0.34614E-02 2485 0.106E-01 0.223E+00
RMM: 5 -0.164964909476E+04 0.23199E+00 -0.15353E-02 2475 0.731E-02 0.670E-01
RMM: 6 -0.164963579557E+04 0.13299E-01 -0.81163E-03 2504 0.511E-02 0.413E-01
RMM: 7 -0.164963081864E+04 0.49769E-02 -0.39948E-03 2498 0.350E-02 0.352E-01
RMM: 8 -0.164963407658E+04 -0.32579E-02 -0.32611E-03 2562 0.294E-02 0.418E-01
RMM: 9 -0.164962856582E+04 0.55108E-02 -0.22382E-03 2550 0.251E-02 0.258E-01
RMM: 10 -0.164962717406E+04 0.13918E-02 -0.12001E-03 2514 0.208E-02 0.154E-01
RMM: 11 -0.164962672703E+04 0.44703E-03 -0.44841E-04 2432 0.143E-02 0.625E-02
RMM: 12 -0.164962667543E+04 0.51601E-04 -0.12862E-04 2322 0.727E-03 0.417E-02
RMM: 13 -0.164962662537E+04 0.50055E-04 -0.43341E-05 1750 0.381E-03 0.232E-02
RMM: 14 -0.164962661235E+04 0.13024E-04 -0.14577E-05 1394 0.239E-03 0.134E-02
RMM: 15 -0.164962661186E+04 0.48555E-06 -0.69011E-06 1380 0.164E-03
4551 T= 1458. E= -.14737231E+04 F= -.16496266E+04 E0= -.16496266E+04 EK= 0.54075E+02 SP= 0.12E+03 SK= 0.11E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165019302578E+04 -0.56641E+00 -0.14250E+00 2423 0.849E-01 0.670E-01
RMM: 2 -0.165028985847E+04 -0.96833E-01 -0.37809E-01 2894 0.319E-01 0.125E+00
RMM: 3 -0.165042982558E+04 -0.13997E+00 -0.60928E-02 2604 0.138E-01 0.261E+00
RMM: 4 -0.165042275986E+04 0.70657E-02 -0.50818E-02 2504 0.120E-01 0.182E+00
RMM: 5 -0.165040957765E+04 0.13182E-01 -0.27610E-02 2522 0.888E-02 0.168E+00
RMM: 6 -0.165023762829E+04 0.17195E+00 -0.12624E-02 2498 0.620E-02 0.443E-01
RMM: 7 -0.165023881976E+04 -0.11915E-02 -0.66793E-03 2546 0.433E-02 0.397E-01
RMM: 8 -0.165024042365E+04 -0.16039E-02 -0.45367E-03 2555 0.345E-02 0.471E-01
RMM: 9 -0.165023244506E+04 0.79786E-02 -0.22102E-03 2494 0.275E-02 0.159E-01
RMM: 10 -0.165023243967E+04 0.53906E-05 -0.82985E-04 2441 0.191E-02 0.125E-01
RMM: 11 -0.165023208234E+04 0.35733E-03 -0.28433E-04 2413 0.118E-02 0.467E-02
RMM: 12 -0.165023207078E+04 0.11561E-04 -0.11177E-04 2389 0.614E-03 0.358E-02
RMM: 13 -0.165023202726E+04 0.43524E-04 -0.33784E-05 1662 0.333E-03 0.175E-02
RMM: 14 -0.165023202063E+04 0.66300E-05 -0.11265E-05 1382 0.209E-03
4552 T= 1488. E= -.14737422E+04 F= -.16502320E+04 E0= -.16502418E+04 EK= 0.55218E+02 SP= 0.12E+03 SK= 0.12E+00
Information: wavefunction orthogonal band 1203 0.8946
Information: wavefunction orthogonal band 1210 0.8508
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165067477887E+04 -0.44275E+00 -0.14228E+00 2420 0.851E-01 0.645E-01
RMM: 2 -0.165075327850E+04 -0.78500E-01 -0.37714E-01 2896 0.317E-01 0.104E+00
RMM: 3 -0.165095105192E+04 -0.19777E+00 -0.62400E-02 2592 0.138E-01 0.281E+00
RMM: 4 -0.165091446476E+04 0.36587E-01 -0.43575E-02 2496 0.115E-01 0.184E+00
RMM: 5 -0.165083283267E+04 0.81632E-01 -0.22353E-02 2503 0.821E-02 0.139E+00
RMM: 6 -0.165071788726E+04 0.11495E+00 -0.11396E-02 2496 0.593E-02 0.391E-01
RMM: 7 -0.165072212292E+04 -0.42357E-02 -0.54423E-03 2545 0.402E-02 0.429E-01
RMM: 8 -0.165071859680E+04 0.35261E-02 -0.35109E-03 2526 0.313E-02 0.369E-01
RMM: 9 -0.165071482583E+04 0.37710E-02 -0.18447E-03 2494 0.250E-02 0.196E-01
RMM: 10 -0.165071458789E+04 0.23795E-03 -0.89065E-04 2443 0.196E-02 0.152E-01
RMM: 11 -0.165071404846E+04 0.53943E-03 -0.35574E-04 2410 0.128E-02 0.575E-02
RMM: 12 -0.165071399366E+04 0.54799E-04 -0.98858E-05 2281 0.655E-03 0.331E-02
RMM: 13 -0.165071397016E+04 0.23505E-04 -0.40867E-05 1715 0.353E-03 0.216E-02
RMM: 14 -0.165071396305E+04 0.71073E-05 -0.12562E-05 1391 0.219E-03
4553 T= 1517. E= -.14737423E+04 F= -.16507140E+04 E0= -.16507330E+04 EK= 0.56278E+02 SP= 0.12E+03 SK= 0.12E+00
Information: wavefunction orthogonal band 1203 0.8922
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165098896079E+04 -0.27499E+00 -0.14767E+00 2423 0.866E-01 0.653E-01
RMM: 2 -0.165107504765E+04 -0.86087E-01 -0.39851E-01 2896 0.324E-01 0.109E+00
RMM: 3 -0.165124923804E+04 -0.17419E+00 -0.65244E-02 2583 0.142E-01 0.259E+00
RMM: 4 -0.165146532226E+04 -0.21608E+00 -0.53436E-02 2546 0.116E-01 0.272E+00
RMM: 5 -0.165111305226E+04 0.35227E+00 -0.31076E-02 2509 0.951E-02 0.140E+00
RMM: 6 -0.165103433200E+04 0.78720E-01 -0.16147E-02 2515 0.718E-02 0.455E-01
RMM: 7 -0.165103481068E+04 -0.47868E-03 -0.69314E-03 2561 0.438E-02 0.350E-01
RMM: 8 -0.165104222319E+04 -0.74125E-02 -0.43405E-03 2533 0.334E-02 0.437E-01
RMM: 9 -0.165103094420E+04 0.11279E-01 -0.23255E-03 2506 0.268E-02 0.183E-01
RMM: 10 -0.165103064092E+04 0.30328E-03 -0.99896E-04 2443 0.206E-02 0.135E-01
RMM: 11 -0.165103042622E+04 0.21470E-03 -0.51643E-04 2454 0.144E-02 0.939E-02
RMM: 12 -0.165103011035E+04 0.31587E-03 -0.15703E-04 2316 0.838E-03 0.381E-02
RMM: 13 -0.165103007938E+04 0.30969E-04 -0.48096E-05 1815 0.421E-03 0.220E-02
RMM: 14 -0.165103007224E+04 0.71387E-05 -0.16255E-05 1453 0.249E-03
4554 T= 1541. E= -.14737532E+04 F= -.16510301E+04 E0= -.16510545E+04 EK= 0.57156E+02 SP= 0.12E+03 SK= 0.11E+00
Information: wavefunction orthogonal band 1198 0.8911
Information: wavefunction orthogonal band 1209 0.8575
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165112753635E+04 -0.97457E-01 -0.14633E+00 2420 0.864E-01 0.630E-01
RMM: 2 -0.165120358862E+04 -0.76052E-01 -0.39823E-01 2904 0.324E-01 0.966E-01
RMM: 3 -0.165141482449E+04 -0.21124E+00 -0.64664E-02 2570 0.142E-01 0.259E+00
RMM: 4 -0.165163277295E+04 -0.21795E+00 -0.48858E-02 2544 0.114E-01 0.296E+00
RMM: 5 -0.165119442765E+04 0.43835E+00 -0.24790E-02 2495 0.891E-02 0.923E-01
RMM: 6 -0.165117463616E+04 0.19791E-01 -0.99847E-03 2495 0.585E-02 0.443E-01
RMM: 7 -0.165117425912E+04 0.37703E-03 -0.46269E-03 2495 0.389E-02 0.388E-01
RMM: 8 -0.165117530005E+04 -0.10409E-02 -0.36462E-03 2540 0.319E-02 0.347E-01
RMM: 9 -0.165117032254E+04 0.49775E-02 -0.24870E-03 2560 0.254E-02 0.209E-01
RMM: 10 -0.165116875296E+04 0.15696E-02 -0.11184E-03 2490 0.206E-02 0.120E-01
RMM: 11 -0.165116847163E+04 0.28133E-03 -0.40816E-04 2421 0.137E-02 0.578E-02
RMM: 12 -0.165116843456E+04 0.37063E-04 -0.12015E-04 2322 0.710E-03 0.363E-02
RMM: 13 -0.165116840053E+04 0.34035E-04 -0.49072E-05 1829 0.385E-03 0.236E-02
RMM: 14 -0.165116838717E+04 0.13362E-04 -0.15915E-05 1427 0.247E-03 0.134E-02
RMM: 15 -0.165116838537E+04 0.18003E-05 -0.72163E-06 1380 0.168E-03
4555 T= 1559. E= -.14737526E+04 F= -.16511684E+04 E0= -.16511925E+04 EK= 0.57836E+02 SP= 0.12E+03 SK= 0.90E-01
Information: wavefunction orthogonal band 1208 0.8917
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165113464889E+04 0.33738E-01 -0.14676E+00 2421 0.868E-01 0.617E-01
RMM: 2 -0.165120127791E+04 -0.66629E-01 -0.39410E-01 2906 0.323E-01 0.891E-01
RMM: 3 -0.165146734772E+04 -0.26607E+00 -0.63902E-02 2583 0.141E-01 0.299E+00
RMM: 4 -0.165134133766E+04 0.12601E+00 -0.37016E-02 2514 0.108E-01 0.174E+00
RMM: 5 -0.165122167494E+04 0.11966E+00 -0.15377E-02 2477 0.730E-02 0.877E-01
RMM: 6 -0.165118057904E+04 0.41096E-01 -0.88989E-03 2528 0.503E-02 0.402E-01
RMM: 7 -0.165118116422E+04 -0.58518E-03 -0.44317E-03 2501 0.374E-02 0.409E-01
RMM: 8 -0.165118192987E+04 -0.76565E-03 -0.32095E-03 2547 0.297E-02 0.392E-01
RMM: 9 -0.165117690282E+04 0.50270E-02 -0.23943E-03 2555 0.260E-02 0.239E-01
RMM: 10 -0.165117553990E+04 0.13629E-02 -0.12090E-03 2492 0.213E-02 0.132E-01
RMM: 11 -0.165117509883E+04 0.44107E-03 -0.40915E-04 2418 0.140E-02 0.538E-02
RMM: 12 -0.165117506017E+04 0.38660E-04 -0.10003E-04 2286 0.665E-03 0.385E-02
RMM: 13 -0.165117504429E+04 0.15885E-04 -0.35190E-05 1663 0.356E-03 0.244E-02
RMM: 14 -0.165117504044E+04 0.38456E-05 -0.12970E-05 1399 0.227E-03
4556 T= 1572. E= -.14737584E+04 F= -.16511750E+04 E0= -.16511949E+04 EK= 0.58328E+02 SP= 0.12E+03 SK= 0.70E-01
Information: wavefunction orthogonal band 1203 0.8937
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165101813075E+04 0.15691E+00 -0.14629E+00 2420 0.880E-01 0.647E-01
RMM: 2 -0.165115660237E+04 -0.13847E+00 -0.38842E-01 2894 0.324E-01 0.178E+00
RMM: 3 -0.165115176109E+04 0.48413E-02 -0.59256E-02 2580 0.138E-01 0.184E+00
RMM: 4 -0.165135005316E+04 -0.19829E+00 -0.36418E-02 2583 0.988E-02 0.201E+00
RMM: 5 -0.165108222630E+04 0.26783E+00 -0.17943E-02 2492 0.728E-02 0.771E-01
RMM: 6 -0.165106235190E+04 0.19874E-01 -0.89151E-03 2517 0.517E-02 0.432E-01
RMM: 7 -0.165106034000E+04 0.20119E-02 -0.44581E-03 2516 0.376E-02 0.335E-01
RMM: 8 -0.165106366023E+04 -0.33202E-02 -0.30088E-03 2532 0.292E-02 0.320E-01
RMM: 9 -0.165105940454E+04 0.42557E-02 -0.21673E-03 2556 0.240E-02 0.237E-01
RMM: 10 -0.165105758144E+04 0.18231E-02 -0.10763E-03 2487 0.204E-02 0.106E-01
RMM: 11 -0.165105739939E+04 0.18205E-03 -0.31716E-04 2406 0.121E-02 0.595E-02
RMM: 12 -0.165105732463E+04 0.74756E-04 -0.91113E-05 2259 0.622E-03 0.280E-02
RMM: 13 -0.165105731390E+04 0.10731E-04 -0.34513E-05 1673 0.312E-03 0.186E-02
RMM: 14 -0.165105730575E+04 0.81525E-05 -0.12511E-05 1397 0.210E-03
4557 T= 1581. E= -.14737557E+04 F= -.16510573E+04 E0= -.16510724E+04 EK= 0.58638E+02 SP= 0.12E+03 SK= 0.49E-01
Information: wavefunction orthogonal band 1204 0.8886
Information: wavefunction orthogonal band 1210 0.8745
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165082827139E+04 0.22904E+00 -0.14911E+00 2420 0.893E-01 0.659E-01
RMM: 2 -0.165096598927E+04 -0.13772E+00 -0.38163E-01 2893 0.326E-01 0.172E+00
RMM: 3 -0.165097810786E+04 -0.12119E-01 -0.60419E-02 2574 0.140E-01 0.200E+00
RMM: 4 -0.165152317588E+04 -0.54507E+00 -0.61428E-02 2563 0.119E-01 0.316E+00
RMM: 5 -0.165090818122E+04 0.61499E+00 -0.36841E-02 2526 0.102E-01 0.975E-01
RMM: 6 -0.165086976986E+04 0.38411E-01 -0.12253E-02 2492 0.646E-02 0.399E-01
RMM: 7 -0.165087330394E+04 -0.35341E-02 -0.60236E-03 2593 0.398E-02 0.361E-01
RMM: 8 -0.165087272575E+04 0.57819E-03 -0.38296E-03 2527 0.310E-02 0.333E-01
RMM: 9 -0.165086751975E+04 0.52060E-02 -0.20990E-03 2507 0.257E-02 0.199E-01
RMM: 10 -0.165086656016E+04 0.95959E-03 -0.89944E-04 2448 0.196E-02 0.991E-02
RMM: 11 -0.165086641476E+04 0.14540E-03 -0.29434E-04 2407 0.120E-02 0.560E-02
RMM: 12 -0.165086634057E+04 0.74191E-04 -0.81574E-05 2220 0.594E-03 0.225E-02
RMM: 13 -0.165086633655E+04 0.40224E-05 -0.29586E-05 1614 0.309E-03
4558 T= 1585. E= -.14737437E+04 F= -.16508663E+04 E0= -.16508773E+04 EK= 0.58808E+02 SP= 0.12E+03 SK= 0.31E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165073305999E+04 0.13328E+00 -0.15537E+00 2420 0.908E-01 0.671E-01
RMM: 2 -0.165087880167E+04 -0.14574E+00 -0.39260E-01 2889 0.331E-01 0.180E+00
RMM: 3 -0.165086179194E+04 0.17010E-01 -0.60833E-02 2591 0.140E-01 0.181E+00
RMM: 4 -0.165149753265E+04 -0.63574E+00 -0.65064E-02 2553 0.121E-01 0.341E+00
RMM: 5 -0.165080799310E+04 0.68954E+00 -0.39575E-02 2536 0.107E-01 0.960E-01
RMM: 6 -0.165077598041E+04 0.32013E-01 -0.12890E-02 2484 0.668E-02 0.411E-01
RMM: 7 -0.165078051365E+04 -0.45332E-02 -0.67436E-03 2586 0.427E-02 0.411E-01
RMM: 8 -0.165078136022E+04 -0.84657E-03 -0.47383E-03 2542 0.338E-02 0.408E-01
RMM: 9 -0.165077291007E+04 0.84501E-02 -0.25804E-03 2504 0.297E-02 0.192E-01
RMM: 10 -0.165077247482E+04 0.43525E-03 -0.11401E-03 2467 0.213E-02 0.135E-01
RMM: 11 -0.165077192322E+04 0.55161E-03 -0.35983E-04 2413 0.126E-02 0.553E-02
RMM: 12 -0.165077184795E+04 0.75265E-04 -0.98994E-05 2273 0.645E-03 0.283E-02
RMM: 13 -0.165077184313E+04 0.48215E-05 -0.40052E-05 1718 0.343E-03
4559 T= 1590. E= -.14737308E+04 F= -.16507718E+04 E0= -.16507800E+04 EK= 0.58993E+02 SP= 0.12E+03 SK= 0.16E-01
Information: wavefunction orthogonal band 1205 0.8780
Information: wavefunction orthogonal band 1206 0.8547
Information: wavefunction orthogonal band 1208 0.8756
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165097701530E+04 -0.20517E+00 -0.14613E+00 2420 0.884E-01 0.655E-01
RMM: 2 -0.165107997528E+04 -0.10296E+00 -0.36393E-01 2880 0.320E-01 0.128E+00
RMM: 3 -0.165114005672E+04 -0.60081E-01 -0.60151E-02 2603 0.138E-01 0.206E+00
RMM: 4 -0.165177256814E+04 -0.63251E+00 -0.62741E-02 2545 0.123E-01 0.400E+00
RMM: 5 -0.165104209560E+04 0.73047E+00 -0.36990E-02 2523 0.107E-01 0.850E-01
RMM: 6 -0.165102023548E+04 0.21860E-01 -0.11725E-02 2483 0.663E-02 0.431E-01
RMM: 7 -0.165101503606E+04 0.51994E-02 -0.44838E-03 2483 0.399E-02 0.313E-01
RMM: 8 -0.165101905983E+04 -0.40238E-02 -0.31616E-03 2509 0.319E-02 0.343E-01
RMM: 9 -0.165101565168E+04 0.34081E-02 -0.24259E-03 2558 0.251E-02 0.230E-01
RMM: 10 -0.165101398909E+04 0.16626E-02 -0.13694E-03 2516 0.208E-02 0.147E-01
RMM: 11 -0.165101312056E+04 0.86853E-03 -0.48205E-04 2451 0.136E-02 0.762E-02
RMM: 12 -0.165101293953E+04 0.18103E-03 -0.12132E-04 2304 0.742E-03 0.317E-02
RMM: 13 -0.165101292273E+04 0.16794E-04 -0.43081E-05 1720 0.364E-03 0.170E-02
RMM: 14 -0.165101292160E+04 0.11356E-05 -0.14298E-05 1424 0.230E-03
4560 T= 1601. E= -.14737367E+04 F= -.16510129E+04 E0= -.16510202E+04 EK= 0.59409E+02 SP= 0.12E+03 SK= 0.56E-02
Information: wavefunction orthogonal band 1210 0.8757
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165155775655E+04 -0.54483E+00 -0.13626E+00 2420 0.850E-01 0.650E-01
RMM: 2 -0.165159705361E+04 -0.39297E-01 -0.34546E-01 2892 0.310E-01 0.680E-01
RMM: 3 -0.165222388011E+04 -0.62683E+00 -0.80936E-02 2544 0.156E-01 0.477E+00
RMM: 4 -0.165178772680E+04 0.43615E+00 -0.48353E-02 2505 0.121E-01 0.179E+00
RMM: 5 -0.165169276292E+04 0.94964E-01 -0.22598E-02 2494 0.890E-02 0.121E+00
RMM: 6 -0.165159788803E+04 0.94875E-01 -0.10559E-02 2509 0.563E-02 0.350E-01
RMM: 7 -0.165159689018E+04 0.99785E-03 -0.47006E-03 2544 0.386E-02 0.323E-01
RMM: 8 -0.165159826990E+04 -0.13797E-02 -0.31827E-03 2530 0.288E-02 0.356E-01
RMM: 9 -0.165159437202E+04 0.38979E-02 -0.21780E-03 2541 0.253E-02 0.241E-01
RMM: 10 -0.165159314478E+04 0.12272E-02 -0.12208E-03 2505 0.210E-02 0.155E-01
RMM: 11 -0.165159264255E+04 0.50223E-03 -0.45459E-04 2432 0.145E-02 0.639E-02
RMM: 12 -0.165159255490E+04 0.87651E-04 -0.10552E-04 2293 0.708E-03 0.249E-02
RMM: 13 -0.165159254839E+04 0.65086E-05 -0.35280E-05 1665 0.331E-03
4561 T= 1618. E= -.14737704E+04 F= -.16515925E+04 E0= -.16516008E+04 EK= 0.60037E+02 SP= 0.12E+03 SK= 0.19E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165211441107E+04 -0.52186E+00 -0.14514E+00 2420 0.888E-01 0.695E-01
RMM: 2 -0.165216851368E+04 -0.54103E-01 -0.35688E-01 2886 0.319E-01 0.836E-01
RMM: 3 -0.165266972551E+04 -0.50121E+00 -0.73437E-02 2568 0.148E-01 0.392E+00
RMM: 4 -0.165229926322E+04 0.37046E+00 -0.38007E-02 2473 0.114E-01 0.150E+00
RMM: 5 -0.165218214433E+04 0.11712E+00 -0.15455E-02 2509 0.746E-02 0.924E-01
RMM: 6 -0.165215625504E+04 0.25889E-01 -0.93475E-03 2500 0.528E-02 0.437E-01
RMM: 7 -0.165215394059E+04 0.23144E-02 -0.36853E-03 2473 0.365E-02 0.340E-01
RMM: 8 -0.165215641330E+04 -0.24727E-02 -0.27342E-03 2526 0.284E-02 0.323E-01
RMM: 9 -0.165215259858E+04 0.38147E-02 -0.20815E-03 2557 0.241E-02 0.242E-01
RMM: 10 -0.165215078693E+04 0.18117E-02 -0.10590E-03 2495 0.205E-02 0.123E-01
RMM: 11 -0.165215057793E+04 0.20899E-03 -0.40988E-04 2426 0.136E-02 0.619E-02
RMM: 12 -0.165215050722E+04 0.70715E-04 -0.11486E-04 2308 0.718E-03 0.285E-02
RMM: 13 -0.165215050734E+04 -0.12327E-06 -0.44605E-05 1763 0.356E-03
4562 T= 1632. E= -.14737945E+04 F= -.16521505E+04 E0= -.16521615E+04 EK= 0.60537E+02 SP= 0.12E+03 SK= 0.31E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165230429308E+04 -0.15379E+00 -0.16299E+00 2420 0.937E-01 0.733E-01
RMM: 2 -0.165242009725E+04 -0.11580E+00 -0.39671E-01 2876 0.337E-01 0.156E+00
RMM: 3 -0.165256329189E+04 -0.14319E+00 -0.72424E-02 2567 0.151E-01 0.272E+00
RMM: 4 -0.165312761744E+04 -0.56433E+00 -0.73608E-02 2552 0.134E-01 0.343E+00
RMM: 5 -0.165235809702E+04 0.76952E+00 -0.39395E-02 2522 0.109E-01 0.754E-01
RMM: 6 -0.165235357158E+04 0.45254E-02 -0.13009E-02 2512 0.655E-02 0.499E-01
RMM: 7 -0.165234829050E+04 0.52811E-02 -0.56254E-03 2491 0.423E-02 0.408E-01
RMM: 8 -0.165234791874E+04 0.37176E-03 -0.29103E-03 2487 0.319E-02 0.306E-01
RMM: 9 -0.165235214550E+04 -0.42268E-02 -0.25134E-03 2561 0.248E-02 0.341E-01
RMM: 10 -0.165234510273E+04 0.70428E-02 -0.15932E-03 2538 0.235E-02 0.140E-01
RMM: 11 -0.165234481574E+04 0.28700E-03 -0.55790E-04 2438 0.159E-02 0.669E-02
RMM: 12 -0.165234473678E+04 0.78959E-04 -0.14447E-04 2336 0.792E-03 0.340E-02
RMM: 13 -0.165234472671E+04 0.10067E-04 -0.60594E-05 1966 0.409E-03 0.240E-02
RMM: 14 -0.165234470971E+04 0.17002E-04 -0.22054E-05 1534 0.272E-03 0.185E-02
RMM: 15 -0.165234470280E+04 0.69101E-05 -0.91163E-06 1383 0.191E-03
4563 T= 1633. E= -.14737839E+04 F= -.16523447E+04 E0= -.16523593E+04 EK= 0.60577E+02 SP= 0.12E+03 SK= 0.16E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165210557316E+04 0.23914E+00 -0.18159E+00 2421 0.958E-01 0.714E-01
RMM: 2 -0.165214962766E+04 -0.44055E-01 -0.47447E-01 2910 0.356E-01 0.359E-01
RMM: 3 -0.165221966629E+04 -0.70039E-01 -0.64200E-02 2639 0.147E-01 0.162E+00
RMM: 4 -0.165223279053E+04 -0.13124E-01 -0.20697E-02 2539 0.837E-02 0.140E+00
RMM: 5 -0.165216993840E+04 0.62852E-01 -0.11385E-02 2639 0.563E-02 0.567E-01
RMM: 6 -0.165219390388E+04 -0.23965E-01 -0.65645E-03 2516 0.427E-02 0.837E-01
RMM: 7 -0.165215688504E+04 0.37019E-01 -0.39342E-03 2495 0.360E-02 0.324E-01
RMM: 8 -0.165215831152E+04 -0.14265E-02 -0.22835E-03 2498 0.288E-02 0.296E-01
RMM: 9 -0.165216073784E+04 -0.24263E-02 -0.29737E-03 2655 0.268E-02 0.358E-01
RMM: 10 -0.165215564768E+04 0.50902E-02 -0.19913E-03 2605 0.242E-02 0.166E-01
RMM: 11 -0.165215470406E+04 0.94362E-03 -0.62125E-04 2469 0.153E-02 0.735E-02
RMM: 12 -0.165215459931E+04 0.10475E-03 -0.13089E-04 2300 0.773E-03 0.342E-02
RMM: 13 -0.165215459207E+04 0.72450E-05 -0.39689E-05 1704 0.353E-03
4564 T= 1620. E= -.14737620E+04 F= -.16521546E+04 E0= -.16521740E+04 EK= 0.60112E+02 SP= 0.12E+03 SK= 0.39E-01
Information: wavefunction orthogonal band 1207 0.8988
Information: wavefunction orthogonal band 1209 0.8596
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165172724026E+04 0.42736E+00 -0.17529E+00 2423 0.942E-01 0.707E-01
RMM: 2 -0.165179534072E+04 -0.68100E-01 -0.46733E-01 2922 0.352E-01 0.840E-01
RMM: 3 -0.165223673644E+04 -0.44140E+00 -0.83290E-02 2575 0.160E-01 0.370E+00
RMM: 4 -0.165222335016E+04 0.13386E-01 -0.55188E-02 2542 0.125E-01 0.279E+00
RMM: 5 -0.165179724838E+04 0.42610E+00 -0.26008E-02 2492 0.938E-02 0.735E-01
RMM: 6 -0.165178681698E+04 0.10431E-01 -0.13087E-02 2543 0.606E-02 0.524E-01
RMM: 7 -0.165177892017E+04 0.78968E-02 -0.56741E-03 2488 0.430E-02 0.377E-01
RMM: 8 -0.165177673435E+04 0.21858E-02 -0.22766E-03 2451 0.302E-02 0.209E-01
RMM: 9 -0.165177976989E+04 -0.30355E-02 -0.20866E-03 2530 0.259E-02 0.285E-01
RMM: 10 -0.165177851208E+04 0.12578E-02 -0.18279E-03 2587 0.218E-02 0.221E-01
RMM: 11 -0.165177574713E+04 0.27650E-02 -0.80005E-04 2503 0.165E-02 0.872E-02
RMM: 12 -0.165177554925E+04 0.19788E-03 -0.19922E-04 2326 0.906E-03 0.444E-02
RMM: 13 -0.165177549800E+04 0.51242E-04 -0.64779E-05 2033 0.478E-03 0.218E-02
RMM: 14 -0.165177549372E+04 0.42876E-05 -0.18528E-05 1503 0.265E-03
4565 T= 1600. E= -.14737401E+04 F= -.16517755E+04 E0= -.16518021E+04 EK= 0.59344E+02 SP= 0.12E+03 SK= 0.67E-01
Information: wavefunction orthogonal band 1209 0.8832
Information: wavefunction orthogonal band 1210 0.8558
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165138050758E+04 0.39499E+00 -0.16705E+00 2421 0.929E-01 0.659E-01
RMM: 2 -0.165148809887E+04 -0.10759E+00 -0.44409E-01 2912 0.346E-01 0.137E+00
RMM: 3 -0.165160239933E+04 -0.11430E+00 -0.66879E-02 2585 0.147E-01 0.239E+00
RMM: 4 -0.165151298215E+04 0.89417E-01 -0.41697E-02 2510 0.114E-01 0.151E+00
RMM: 5 -0.165149521790E+04 0.17764E-01 -0.19574E-02 2484 0.825E-02 0.108E+00
RMM: 6 -0.165143513706E+04 0.60081E-01 -0.72794E-03 2529 0.460E-02 0.458E-01
RMM: 7 -0.165143034919E+04 0.47879E-02 -0.45487E-03 2486 0.392E-02 0.374E-01
RMM: 8 -0.165143797103E+04 -0.76218E-02 -0.47386E-03 2610 0.344E-02 0.448E-01
RMM: 9 -0.165142761792E+04 0.10353E-01 -0.36587E-03 2611 0.299E-02 0.225E-01
RMM: 10 -0.165142608266E+04 0.15353E-02 -0.13476E-03 2486 0.227E-02 0.128E-01
RMM: 11 -0.165142574725E+04 0.33540E-03 -0.51505E-04 2458 0.142E-02 0.815E-02
RMM: 12 -0.165142545859E+04 0.28866E-03 -0.13789E-04 2305 0.777E-03 0.364E-02
RMM: 13 -0.165142543991E+04 0.18684E-04 -0.39031E-05 1713 0.389E-03 0.228E-02
RMM: 14 -0.165142543239E+04 0.75150E-05 -0.13892E-05 1404 0.231E-03
4566 T= 1577. E= -.14737284E+04 F= -.16514254E+04 E0= -.16514589E+04 EK= 0.58503E+02 SP= 0.12E+03 SK= 0.95E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165114707695E+04 0.27836E+00 -0.16128E+00 2420 0.909E-01 0.673E-01
RMM: 2 -0.165142941531E+04 -0.28234E+00 -0.45118E-01 2892 0.345E-01 0.269E+00
RMM: 3 -0.165123303359E+04 0.19638E+00 -0.70488E-02 2547 0.153E-01 0.123E+00
RMM: 4 -0.165135440890E+04 -0.12138E+00 -0.31633E-02 2607 0.985E-02 0.166E+00
RMM: 5 -0.165119813878E+04 0.15627E+00 -0.13183E-02 2470 0.638E-02 0.445E-01
RMM: 6 -0.165119458229E+04 0.35565E-02 -0.59198E-03 2535 0.457E-02 0.343E-01
RMM: 7 -0.165120663596E+04 -0.12054E-01 -0.56483E-03 2586 0.370E-02 0.491E-01
RMM: 8 -0.165119351386E+04 0.13122E-01 -0.29344E-03 2538 0.291E-02 0.194E-01
RMM: 9 -0.165119249069E+04 0.10232E-02 -0.11629E-03 2453 0.219E-02 0.124E-01
RMM: 10 -0.165119233539E+04 0.15530E-03 -0.48025E-04 2430 0.141E-02 0.828E-02
RMM: 11 -0.165119219328E+04 0.14211E-03 -0.19423E-04 2365 0.830E-03 0.461E-02
RMM: 12 -0.165119224261E+04 -0.49327E-04 -0.96656E-05 2251 0.485E-03 0.474E-02
RMM: 13 -0.165119211997E+04 0.12264E-03 -0.35092E-05 1701 0.316E-03 0.151E-02
RMM: 14 -0.165119211651E+04 0.34625E-05 -0.12484E-05 1392 0.214E-03
4567 T= 1555. E= -.14737295E+04 F= -.16511921E+04 E0= -.16512285E+04 EK= 0.57699E+02 SP= 0.12E+03 SK= 0.12E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165096786766E+04 0.22425E+00 -0.15847E+00 2421 0.895E-01 0.669E-01
RMM: 2 -0.165102416480E+04 -0.56297E-01 -0.44557E-01 2922 0.338E-01 0.563E-01
RMM: 3 -0.165154946326E+04 -0.52530E+00 -0.95523E-02 2559 0.163E-01 0.294E+00
RMM: 4 -0.165110397160E+04 0.44549E+00 -0.50866E-02 2472 0.126E-01 0.139E+00
RMM: 5 -0.165104368945E+04 0.60282E-01 -0.17688E-02 2489 0.811E-02 0.107E+00
RMM: 6 -0.165105188439E+04 -0.81949E-02 -0.88063E-03 2618 0.463E-02 0.908E-01
RMM: 7 -0.165101673181E+04 0.35153E-01 -0.57318E-03 2512 0.421E-02 0.301E-01
RMM: 8 -0.165101583657E+04 0.89525E-03 -0.18088E-03 2431 0.275E-02 0.234E-01
RMM: 9 -0.165101784463E+04 -0.20081E-02 -0.17780E-03 2551 0.214E-02 0.283E-01
RMM: 10 -0.165101447954E+04 0.33651E-02 -0.10959E-03 2522 0.197E-02 0.132E-01
RMM: 11 -0.165101415476E+04 0.32478E-03 -0.43804E-04 2455 0.140E-02 0.675E-02
RMM: 12 -0.165101410108E+04 0.53682E-04 -0.13756E-04 2300 0.768E-03 0.436E-02
RMM: 13 -0.165101406558E+04 0.35500E-04 -0.39000E-05 1709 0.406E-03 0.167E-02
RMM: 14 -0.165101406439E+04 0.11921E-05 -0.14814E-05 1427 0.222E-03
4568 T= 1534. E= -.14737347E+04 F= -.16510141E+04 E0= -.16510488E+04 EK= 0.56903E+02 SP= 0.12E+03 SK= 0.14E+00
Information: wavefunction orthogonal band 1208 0.8886
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165076222938E+04 0.25184E+00 -0.16399E+00 2424 0.905E-01 0.698E-01
RMM: 2 -0.165084356656E+04 -0.81337E-01 -0.46126E-01 2927 0.344E-01 0.896E-01
RMM: 3 -0.165115033813E+04 -0.30677E+00 -0.78876E-02 2552 0.155E-01 0.269E+00
RMM: 4 -0.165135544056E+04 -0.20510E+00 -0.59079E-02 2554 0.125E-01 0.320E+00
RMM: 5 -0.165086154527E+04 0.49390E+00 -0.25626E-02 2484 0.931E-02 0.126E+00
RMM: 6 -0.165081254853E+04 0.48997E-01 -0.13659E-02 2509 0.661E-02 0.327E-01
RMM: 7 -0.165081362490E+04 -0.10764E-02 -0.52919E-03 2518 0.418E-02 0.373E-01
RMM: 8 -0.165081252813E+04 0.10968E-02 -0.26188E-03 2464 0.305E-02 0.275E-01
RMM: 9 -0.165081334973E+04 -0.82160E-03 -0.20899E-03 2559 0.229E-02 0.262E-01
RMM: 10 -0.165081012389E+04 0.32258E-02 -0.12099E-03 2532 0.196E-02 0.984E-02
RMM: 11 -0.165081000186E+04 0.12203E-03 -0.40086E-04 2446 0.127E-02 0.706E-02
RMM: 12 -0.165080982107E+04 0.18079E-03 -0.13890E-04 2335 0.740E-03 0.374E-02
RMM: 13 -0.165080978795E+04 0.33115E-04 -0.48567E-05 1841 0.405E-03 0.200E-02
RMM: 14 -0.165080978389E+04 0.40585E-05 -0.19620E-05 1477 0.255E-03
4569 T= 1511. E= -.14737286E+04 F= -.16508098E+04 E0= -.16508394E+04 EK= 0.56068E+02 SP= 0.12E+03 SK= 0.15E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165055980587E+04 0.24998E+00 -0.16762E+00 2421 0.912E-01 0.718E-01
RMM: 2 -0.165061418066E+04 -0.54375E-01 -0.48289E-01 2937 0.348E-01 0.482E-01
RMM: 3 -0.165162520801E+04 -0.10110E+01 -0.11830E-01 2570 0.179E-01 0.531E+00
RMM: 4 -0.165075143080E+04 0.87378E+00 -0.59842E-02 2477 0.140E-01 0.185E+00
RMM: 5 -0.165061485151E+04 0.13658E+00 -0.24357E-02 2472 0.976E-02 0.429E-01
RMM: 6 -0.165067544049E+04 -0.60589E-01 -0.14058E-02 2563 0.592E-02 0.105E+00
RMM: 7 -0.165061400430E+04 0.61436E-01 -0.54714E-03 2505 0.379E-02 0.377E-01
RMM: 8 -0.165061479062E+04 -0.78631E-03 -0.30347E-03 2514 0.307E-02 0.316E-01
RMM: 9 -0.165061293942E+04 0.18512E-02 -0.21521E-03 2553 0.241E-02 0.243E-01
RMM: 10 -0.165061100060E+04 0.19388E-02 -0.14010E-03 2559 0.203E-02 0.171E-01
RMM: 11 -0.165061029492E+04 0.70568E-03 -0.83196E-04 2539 0.161E-02 0.101E-01
RMM: 12 -0.165060985428E+04 0.44064E-03 -0.25320E-04 2420 0.101E-02 0.473E-02
RMM: 13 -0.165060979344E+04 0.60835E-04 -0.61261E-05 2031 0.518E-03 0.243E-02
RMM: 14 -0.165060978738E+04 0.60659E-05 -0.21513E-05 1549 0.272E-03
4570 T= 1489. E= -.14737198E+04 F= -.16506098E+04 E0= -.16506342E+04 EK= 0.55240E+02 SP= 0.12E+03 SK= 0.15E+00
Information: wavefunction orthogonal band 1206 0.8888
Information: wavefunction orthogonal band 1210 0.8355
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165042587925E+04 0.18391E+00 -0.15479E+00 2421 0.891E-01 0.719E-01
RMM: 2 -0.165048578979E+04 -0.59911E-01 -0.42583E-01 2927 0.336E-01 0.680E-01
RMM: 3 -0.165115152998E+04 -0.66574E+00 -0.93384E-02 2560 0.163E-01 0.391E+00
RMM: 4 -0.165087721098E+04 0.27432E+00 -0.55992E-02 2470 0.134E-01 0.314E+00
RMM: 5 -0.165049151928E+04 0.38569E+00 -0.19766E-02 2473 0.876E-02 0.651E-01
RMM: 6 -0.165047991895E+04 0.11600E-01 -0.10458E-02 2553 0.545E-02 0.479E-01
RMM: 7 -0.165047389687E+04 0.60221E-02 -0.46215E-03 2474 0.398E-02 0.341E-01
RMM: 8 -0.165047142670E+04 0.24702E-02 -0.19267E-03 2460 0.274E-02 0.199E-01
RMM: 9 -0.165047909578E+04 -0.76691E-02 -0.26970E-03 2637 0.251E-02 0.381E-01
RMM: 10 -0.165047137157E+04 0.77242E-02 -0.23091E-03 2644 0.240E-02 0.160E-01
RMM: 11 -0.165047069996E+04 0.67162E-03 -0.65590E-04 2472 0.159E-02 0.743E-02
RMM: 12 -0.165047053773E+04 0.16223E-03 -0.18380E-04 2349 0.838E-03 0.497E-02
RMM: 13 -0.165047045310E+04 0.84633E-04 -0.60159E-05 2055 0.476E-03 0.287E-02
RMM: 14 -0.165047043803E+04 0.15072E-04 -0.22531E-05 1527 0.288E-03 0.157E-02
RMM: 15 -0.165047043733E+04 0.70130E-06 -0.10460E-05 1380 0.202E-03
4571 T= 1469. E= -.14737194E+04 F= -.16504704E+04 E0= -.16504921E+04 EK= 0.54482E+02 SP= 0.12E+03 SK= 0.14E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165035763650E+04 0.11280E+00 -0.14996E+00 2421 0.873E-01 0.650E-01
RMM: 2 -0.165043364526E+04 -0.76009E-01 -0.41410E-01 2926 0.333E-01 0.884E-01
RMM: 3 -0.165069521213E+04 -0.26157E+00 -0.71740E-02 2571 0.149E-01 0.247E+00
RMM: 4 -0.165080739980E+04 -0.11219E+00 -0.43694E-02 2498 0.115E-01 0.295E+00
RMM: 5 -0.165042165909E+04 0.38574E+00 -0.17689E-02 2476 0.800E-02 0.939E-01
RMM: 6 -0.165040436431E+04 0.17295E-01 -0.88202E-03 2497 0.550E-02 0.354E-01
RMM: 7 -0.165040424915E+04 0.11516E-03 -0.38961E-03 2533 0.346E-02 0.331E-01
RMM: 8 -0.165040368875E+04 0.56040E-03 -0.21126E-03 2493 0.262E-02 0.239E-01
RMM: 9 -0.165040695838E+04 -0.32696E-02 -0.25813E-03 2648 0.242E-02 0.341E-01
RMM: 10 -0.165040242965E+04 0.45287E-02 -0.19221E-03 2618 0.234E-02 0.192E-01
RMM: 11 -0.165040130313E+04 0.11265E-02 -0.72066E-04 2482 0.165E-02 0.856E-02
RMM: 12 -0.165040110917E+04 0.19396E-03 -0.17585E-04 2332 0.890E-03 0.409E-02
RMM: 13 -0.165040107449E+04 0.34680E-04 -0.54625E-05 1929 0.450E-03 0.231E-02
RMM: 14 -0.165040107149E+04 0.29997E-05 -0.21101E-05 1501 0.272E-03
4572 T= 1451. E= -.14737133E+04 F= -.16504011E+04 E0= -.16504216E+04 EK= 0.53837E+02 SP= 0.12E+03 SK= 0.12E+00
Information: wavefunction orthogonal band 1207 0.8887
Information: wavefunction orthogonal band 1208 0.8818
Information: wavefunction orthogonal band 1209 0.8996
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165041609384E+04 -0.15019E-01 -0.14795E+00 2421 0.874E-01 0.669E-01
RMM: 2 -0.165046245688E+04 -0.46363E-01 -0.38889E-01 2900 0.331E-01 0.562E-01
RMM: 3 -0.165126442614E+04 -0.80197E+00 -0.89645E-02 2552 0.162E-01 0.473E+00
RMM: 4 -0.165048780928E+04 0.77662E+00 -0.38871E-02 2448 0.121E-01 0.849E-01
RMM: 5 -0.165053209001E+04 -0.44281E-01 -0.17632E-02 2551 0.749E-02 0.118E+00
RMM: 6 -0.165046955477E+04 0.62535E-01 -0.81860E-03 2482 0.483E-02 0.493E-01
RMM: 7 -0.165046236164E+04 0.71931E-02 -0.59442E-03 2568 0.398E-02 0.345E-01
RMM: 8 -0.165045744849E+04 0.49132E-02 -0.20572E-03 2470 0.269E-02 0.181E-01
RMM: 9 -0.165045802199E+04 -0.57350E-03 -0.12951E-03 2475 0.223E-02 0.188E-01
RMM: 10 -0.165046049696E+04 -0.24750E-02 -0.16057E-03 2640 0.204E-02 0.282E-01
RMM: 11 -0.165045722365E+04 0.32733E-02 -0.88656E-04 2563 0.159E-02 0.911E-02
RMM: 12 -0.165045697781E+04 0.24583E-03 -0.18267E-04 2329 0.880E-03 0.407E-02
RMM: 13 -0.165045694673E+04 0.31089E-04 -0.59555E-05 2006 0.440E-03 0.281E-02
RMM: 14 -0.165045692649E+04 0.20232E-04 -0.19318E-05 1487 0.259E-03 0.153E-02
RMM: 15 -0.165045692372E+04 0.27777E-05 -0.68576E-06 1370 0.162E-03
4573 T= 1439. E= -.14737042E+04 F= -.16504569E+04 E0= -.16504763E+04 EK= 0.53368E+02 SP= 0.12E+03 SK= 0.10E+00
Information: wavefunction orthogonal band 1198 0.8915
Information: wavefunction orthogonal band 1202 0.8886
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165070589592E+04 -0.24897E+00 -0.14622E+00 2420 0.877E-01 0.639E-01
RMM: 2 -0.165076177970E+04 -0.55884E-01 -0.36568E-01 2901 0.326E-01 0.737E-01
RMM: 3 -0.165110757416E+04 -0.34579E+00 -0.68279E-02 2562 0.145E-01 0.294E+00
RMM: 4 -0.165108060842E+04 0.26966E-01 -0.43234E-02 2498 0.115E-01 0.296E+00
RMM: 5 -0.165075975776E+04 0.32085E+00 -0.17000E-02 2468 0.802E-02 0.536E-01
RMM: 6 -0.165075522263E+04 0.45351E-02 -0.95818E-03 2576 0.515E-02 0.445E-01
RMM: 7 -0.165074915583E+04 0.60668E-02 -0.56010E-03 2500 0.409E-02 0.373E-01
RMM: 8 -0.165074437480E+04 0.47810E-02 -0.21410E-03 2463 0.288E-02 0.179E-01
RMM: 9 -0.165074688105E+04 -0.25062E-02 -0.18476E-03 2521 0.243E-02 0.297E-01
RMM: 10 -0.165074574940E+04 0.11316E-02 -0.16330E-03 2587 0.212E-02 0.200E-01
RMM: 11 -0.165074402984E+04 0.17196E-02 -0.65865E-04 2480 0.151E-02 0.892E-02
RMM: 12 -0.165074377148E+04 0.25836E-03 -0.16263E-04 2303 0.816E-03 0.399E-02
RMM: 13 -0.165074372369E+04 0.47788E-04 -0.50447E-05 1881 0.423E-03 0.183E-02
RMM: 14 -0.165074371817E+04 0.55200E-05 -0.15889E-05 1429 0.241E-03
4574 T= 1434. E= -.14736960E+04 F= -.16507437E+04 E0= -.16507608E+04 EK= 0.53187E+02 SP= 0.12E+03 SK= 0.79E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165133188835E+04 -0.58816E+00 -0.14168E+00 2420 0.861E-01 0.621E-01
RMM: 2 -0.165138481590E+04 -0.52928E-01 -0.35929E-01 2913 0.320E-01 0.625E-01
RMM: 3 -0.165173095220E+04 -0.34614E+00 -0.69860E-02 2553 0.145E-01 0.245E+00
RMM: 4 -0.165144578573E+04 0.28517E+00 -0.29393E-02 2447 0.103E-01 0.166E+00
RMM: 5 -0.165139883036E+04 0.46955E-01 -0.11011E-02 2585 0.599E-02 0.872E-01
RMM: 6 -0.165137624102E+04 0.22589E-01 -0.68928E-03 2509 0.444E-02 0.414E-01
RMM: 7 -0.165137200376E+04 0.42373E-02 -0.38895E-03 2492 0.356E-02 0.329E-01
RMM: 8 -0.165137032136E+04 0.16824E-02 -0.17938E-03 2461 0.265E-02 0.217E-01
RMM: 9 -0.165137340292E+04 -0.30816E-02 -0.18108E-03 2583 0.222E-02 0.281E-01
RMM: 10 -0.165137047520E+04 0.29277E-02 -0.17043E-03 2625 0.206E-02 0.180E-01
RMM: 11 -0.165136897748E+04 0.14977E-02 -0.59203E-04 2473 0.147E-02 0.669E-02
RMM: 12 -0.165136885957E+04 0.11791E-03 -0.12398E-04 2299 0.740E-03 0.306E-02
RMM: 13 -0.165136884611E+04 0.13467E-04 -0.42377E-05 1724 0.359E-03 0.204E-02
RMM: 14 -0.165136883916E+04 0.69488E-05 -0.12514E-05 1401 0.218E-03
4575 T= 1439. E= -.14737055E+04 F= -.16513688E+04 E0= -.16513825E+04 EK= 0.53384E+02 SP= 0.12E+03 SK= 0.61E-01
Information: wavefunction orthogonal band 1207 0.8887
Information: wavefunction orthogonal band 1208 0.8664
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165219804053E+04 -0.82919E+00 -0.13294E+00 2420 0.831E-01 0.628E-01
RMM: 2 -0.165223836964E+04 -0.40329E-01 -0.33895E-01 2906 0.311E-01 0.494E-01
RMM: 3 -0.165283330891E+04 -0.59494E+00 -0.79601E-02 2530 0.153E-01 0.334E+00
RMM: 4 -0.165237280795E+04 0.46050E+00 -0.32984E-02 2449 0.109E-01 0.202E+00
RMM: 5 -0.165224327748E+04 0.12953E+00 -0.12623E-02 2551 0.663E-02 0.563E-01
RMM: 6 -0.165224471629E+04 -0.14388E-02 -0.81249E-03 2548 0.478E-02 0.490E-01
RMM: 7 -0.165223699047E+04 0.77258E-02 -0.43365E-03 2496 0.364E-02 0.347E-01
RMM: 8 -0.165223389335E+04 0.30971E-02 -0.17359E-03 2466 0.255E-02 0.165E-01
RMM: 9 -0.165223738007E+04 -0.34867E-02 -0.15280E-03 2554 0.211E-02 0.258E-01
RMM: 10 -0.165223436960E+04 0.30105E-02 -0.12337E-03 2588 0.179E-02 0.143E-01
RMM: 11 -0.165223337555E+04 0.99405E-03 -0.43380E-04 2456 0.126E-02 0.760E-02
RMM: 12 -0.165223321411E+04 0.16145E-03 -0.11199E-04 2287 0.704E-03 0.304E-02
RMM: 13 -0.165223319534E+04 0.18770E-04 -0.35323E-05 1659 0.335E-03 0.187E-02
RMM: 14 -0.165223318964E+04 0.56984E-05 -0.10657E-05 1387 0.199E-03
4576 T= 1452. E= -.14737295E+04 F= -.16522332E+04 E0= -.16522429E+04 EK= 0.53857E+02 SP= 0.12E+03 SK= 0.47E-01
Information: wavefunction orthogonal band 1210 0.8791
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165294332401E+04 -0.71013E+00 -0.12943E+00 2420 0.822E-01 0.632E-01
RMM: 2 -0.165300469291E+04 -0.61369E-01 -0.32924E-01 2895 0.308E-01 0.880E-01
RMM: 3 -0.165325036894E+04 -0.24568E+00 -0.60398E-02 2555 0.137E-01 0.260E+00
RMM: 4 -0.165347029460E+04 -0.21993E+00 -0.50714E-02 2541 0.115E-01 0.324E+00
RMM: 5 -0.165301920702E+04 0.45109E+00 -0.23399E-02 2477 0.888E-02 0.998E-01
RMM: 6 -0.165298129594E+04 0.37911E-01 -0.12584E-02 2509 0.630E-02 0.427E-01
RMM: 7 -0.165297924746E+04 0.20485E-02 -0.45620E-03 2511 0.387E-02 0.276E-01
RMM: 8 -0.165297975230E+04 -0.50484E-03 -0.19244E-03 2486 0.253E-02 0.241E-01
RMM: 9 -0.165298066857E+04 -0.91627E-03 -0.15507E-03 2537 0.201E-02 0.251E-01
RMM: 10 -0.165297752234E+04 0.31462E-02 -0.11371E-03 2533 0.199E-02 0.158E-01
RMM: 11 -0.165297722161E+04 0.30073E-03 -0.49066E-04 2462 0.145E-02 0.813E-02
RMM: 12 -0.165297708742E+04 0.13419E-03 -0.14070E-04 2305 0.796E-03 0.341E-02
RMM: 13 -0.165297706591E+04 0.21516E-04 -0.47159E-05 1804 0.404E-03 0.246E-02
RMM: 14 -0.165297704977E+04 0.16140E-04 -0.15873E-05 1425 0.242E-03 0.135E-02
RMM: 15 -0.165297704812E+04 0.16485E-05 -0.68392E-06 1378 0.164E-03
4577 T= 1462. E= -.14737555E+04 F= -.16529770E+04 E0= -.16529828E+04 EK= 0.54248E+02 SP= 0.12E+03 SK= 0.37E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165320439164E+04 -0.22734E+00 -0.13835E+00 2420 0.846E-01 0.659E-01
RMM: 2 -0.165325877126E+04 -0.54380E-01 -0.34911E-01 2889 0.319E-01 0.747E-01
RMM: 3 -0.165367349993E+04 -0.41473E+00 -0.72091E-02 2542 0.148E-01 0.323E+00
RMM: 4 -0.165373769743E+04 -0.64197E-01 -0.46794E-02 2496 0.120E-01 0.347E+00
RMM: 5 -0.165324289744E+04 0.49480E+00 -0.18531E-02 2469 0.854E-02 0.438E-01
RMM: 6 -0.165324344761E+04 -0.55017E-03 -0.76935E-03 2526 0.542E-02 0.393E-01
RMM: 7 -0.165324715310E+04 -0.37055E-02 -0.41448E-03 2491 0.355E-02 0.391E-01
RMM: 8 -0.165324206309E+04 0.50900E-02 -0.22963E-03 2503 0.258E-02 0.223E-01
RMM: 9 -0.165324096522E+04 0.10979E-02 -0.11355E-03 2470 0.207E-02 0.133E-01
RMM: 10 -0.165324098132E+04 -0.16103E-04 -0.61453E-04 2468 0.156E-02 0.111E-01
RMM: 11 -0.165324075308E+04 0.22824E-03 -0.26083E-04 2433 0.974E-03 0.658E-02
RMM: 12 -0.165324076788E+04 -0.14806E-04 -0.15701E-04 2417 0.615E-03 0.685E-02
RMM: 13 -0.165324049866E+04 0.26923E-03 -0.60822E-05 1993 0.458E-03 0.231E-02
RMM: 14 -0.165324049196E+04 0.66942E-05 -0.19164E-05 1527 0.269E-03
4578 T= 1461. E= -.14737583E+04 F= -.16532405E+04 E0= -.16532414E+04 EK= 0.54214E+02 SP= 0.13E+03 SK= 0.29E-01
Information: wavefunction orthogonal band 1209 0.8977
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165294275668E+04 0.29774E+00 -0.14163E+00 2420 0.857E-01 0.643E-01
RMM: 2 -0.165300556196E+04 -0.62805E-01 -0.34597E-01 2879 0.326E-01 0.979E-01
RMM: 3 -0.165329045053E+04 -0.28489E+00 -0.62198E-02 2570 0.140E-01 0.311E+00
RMM: 4 -0.165306715124E+04 0.22330E+00 -0.31471E-02 2483 0.104E-01 0.130E+00
RMM: 5 -0.165303328170E+04 0.33870E-01 -0.13119E-02 2492 0.675E-02 0.943E-01
RMM: 6 -0.165298862140E+04 0.44660E-01 -0.83879E-03 2574 0.463E-02 0.501E-01
RMM: 7 -0.165298320499E+04 0.54164E-02 -0.42026E-03 2481 0.376E-02 0.370E-01
RMM: 8 -0.165297947404E+04 0.37309E-02 -0.16959E-03 2452 0.258E-02 0.181E-01
RMM: 9 -0.165298467675E+04 -0.52027E-02 -0.24173E-03 2632 0.255E-02 0.354E-01
RMM: 10 -0.165297973162E+04 0.49451E-02 -0.17970E-03 2616 0.216E-02 0.149E-01
RMM: 11 -0.165297885613E+04 0.87549E-03 -0.49271E-04 2456 0.138E-02 0.731E-02
RMM: 12 -0.165297875300E+04 0.10313E-03 -0.14450E-04 2298 0.765E-03 0.492E-02
RMM: 13 -0.165297868767E+04 0.65334E-04 -0.43227E-05 1783 0.406E-03 0.231E-02
RMM: 14 -0.165297868167E+04 0.59921E-05 -0.14913E-05 1434 0.241E-03
4579 T= 1448. E= -.14737349E+04 F= -.16529787E+04 E0= -.16529735E+04 EK= 0.53716E+02 SP= 0.13E+03 SK= 0.22E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165251141897E+04 0.46727E+00 -0.14780E+00 2420 0.876E-01 0.589E-01
RMM: 2 -0.165259358041E+04 -0.82161E-01 -0.36165E-01 2886 0.331E-01 0.124E+00
RMM: 3 -0.165270346062E+04 -0.10988E+00 -0.56628E-02 2613 0.135E-01 0.225E+00
RMM: 4 -0.165270778010E+04 -0.43195E-02 -0.30849E-02 2572 0.933E-02 0.148E+00
RMM: 5 -0.165260348145E+04 0.10430E+00 -0.14448E-02 2483 0.658E-02 0.114E+00
RMM: 6 -0.165255372894E+04 0.49753E-01 -0.98665E-03 2518 0.543E-02 0.463E-01
RMM: 7 -0.165255102093E+04 0.27080E-02 -0.41878E-03 2486 0.382E-02 0.322E-01
RMM: 8 -0.165255002967E+04 0.99125E-03 -0.18577E-03 2454 0.274E-02 0.211E-01
RMM: 9 -0.165255487312E+04 -0.48434E-02 -0.21129E-03 2590 0.238E-02 0.299E-01
RMM: 10 -0.165254984069E+04 0.50324E-02 -0.17025E-03 2604 0.209E-02 0.173E-01
RMM: 11 -0.165254866458E+04 0.11761E-02 -0.50992E-04 2461 0.142E-02 0.660E-02
RMM: 12 -0.165254855716E+04 0.10742E-03 -0.11706E-04 2290 0.721E-03 0.311E-02
RMM: 13 -0.165254855232E+04 0.48370E-05 -0.41095E-05 1734 0.363E-03
4580 T= 1432. E= -.14736968E+04 F= -.16525486E+04 E0= -.16525375E+04 EK= 0.53114E+02 SP= 0.13E+03 SK= 0.13E-01
Information: wavefunction orthogonal band 1210 0.8897
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165249810582E+04 0.50451E-01 -0.14269E+00 2420 0.871E-01 0.615E-01
RMM: 2 -0.165258236388E+04 -0.84258E-01 -0.34933E-01 2902 0.323E-01 0.128E+00
RMM: 3 -0.165268768413E+04 -0.10532E+00 -0.54804E-02 2614 0.133E-01 0.228E+00
RMM: 4 -0.165258372014E+04 0.10396E+00 -0.22312E-02 2493 0.909E-02 0.917E-01
RMM: 5 -0.165260082726E+04 -0.17107E-01 -0.11310E-02 2517 0.588E-02 0.111E+00
RMM: 6 -0.165254664957E+04 0.54178E-01 -0.81506E-03 2528 0.468E-02 0.543E-01
RMM: 7 -0.165253604592E+04 0.10604E-01 -0.35497E-03 2476 0.374E-02 0.352E-01
RMM: 8 -0.165253496805E+04 0.10779E-02 -0.21591E-03 2500 0.277E-02 0.216E-01
RMM: 9 -0.165253745296E+04 -0.24849E-02 -0.21179E-03 2595 0.241E-02 0.301E-01
RMM: 10 -0.165253444465E+04 0.30083E-02 -0.13689E-03 2565 0.193E-02 0.171E-01
RMM: 11 -0.165253360423E+04 0.84042E-03 -0.57640E-04 2491 0.138E-02 0.836E-02
RMM: 12 -0.165253337166E+04 0.23256E-03 -0.14359E-04 2287 0.793E-03 0.427E-02
RMM: 13 -0.165253333471E+04 0.36950E-04 -0.35146E-05 1650 0.374E-03 0.189E-02
RMM: 14 -0.165253333767E+04 -0.29627E-05 -0.15435E-05 1454 0.225E-03
4581 T= 1428. E= -.14736827E+04 F= -.16525333E+04 E0= -.16525184E+04 EK= 0.52963E+02 SP= 0.13E+03 SK= 0.56E-02
Information: wavefunction orthogonal band 1210 0.8924
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165316671270E+04 -0.63338E+00 -0.13132E+00 2420 0.827E-01 0.569E-01
RMM: 2 -0.165324974535E+04 -0.83033E-01 -0.34677E-01 2904 0.309E-01 0.124E+00
RMM: 3 -0.165332921028E+04 -0.79465E-01 -0.51504E-02 2613 0.129E-01 0.210E+00
RMM: 4 -0.165326130282E+04 0.67907E-01 -0.27060E-02 2515 0.926E-02 0.104E+00
RMM: 5 -0.165320901655E+04 0.52286E-01 -0.99815E-03 2459 0.608E-02 0.453E-01
RMM: 6 -0.165324978008E+04 -0.40764E-01 -0.66786E-03 2531 0.407E-02 0.958E-01
RMM: 7 -0.165320415749E+04 0.45623E-01 -0.40446E-03 2526 0.339E-02 0.302E-01
RMM: 8 -0.165320464957E+04 -0.49208E-03 -0.19902E-03 2496 0.260E-02 0.227E-01
RMM: 9 -0.165320686281E+04 -0.22132E-02 -0.21052E-03 2620 0.224E-02 0.288E-01
RMM: 10 -0.165320250382E+04 0.43590E-02 -0.11716E-03 2537 0.195E-02 0.119E-01
RMM: 11 -0.165320229086E+04 0.21296E-03 -0.37939E-04 2432 0.126E-02 0.713E-02
RMM: 12 -0.165320218113E+04 0.10972E-03 -0.12312E-04 2302 0.715E-03 0.374E-02
RMM: 13 -0.165320213765E+04 0.43487E-04 -0.37021E-05 1682 0.361E-03 0.180E-02
RMM: 14 -0.165320213230E+04 0.53465E-05 -0.13091E-05 1415 0.216E-03
4582 T= 1443. E= -.14736957E+04 F= -.16532021E+04 E0= -.16531866E+04 EK= 0.53532E+02 SP= 0.13E+03 SK= 0.15E-02
Information: wavefunction orthogonal band 1209 0.8827
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165430374589E+04 -0.11016E+01 -0.13236E+00 2422 0.829E-01 0.580E-01
RMM: 2 -0.165436673211E+04 -0.62986E-01 -0.34535E-01 2903 0.308E-01 0.966E-01
RMM: 3 -0.165453936945E+04 -0.17264E+00 -0.52910E-02 2592 0.130E-01 0.256E+00
RMM: 4 -0.165451395682E+04 0.25413E-01 -0.31501E-02 2498 0.101E-01 0.179E+00
RMM: 5 -0.165438207671E+04 0.13188E+00 -0.13688E-02 2478 0.681E-02 0.854E-01
RMM: 6 -0.165434443431E+04 0.37642E-01 -0.77206E-03 2523 0.475E-02 0.381E-01
RMM: 7 -0.165434141705E+04 0.30173E-02 -0.31318E-03 2464 0.342E-02 0.289E-01
RMM: 8 -0.165434227164E+04 -0.85459E-03 -0.19575E-03 2524 0.242E-02 0.241E-01
RMM: 9 -0.165434267263E+04 -0.40100E-03 -0.19659E-03 2599 0.217E-02 0.319E-01
RMM: 10 -0.165433977694E+04 0.28957E-02 -0.13431E-03 2554 0.207E-02 0.148E-01
RMM: 11 -0.165433923072E+04 0.54622E-03 -0.45361E-04 2447 0.141E-02 0.677E-02
RMM: 12 -0.165433916237E+04 0.68348E-04 -0.12385E-04 2289 0.764E-03 0.355E-02
RMM: 13 -0.165433914150E+04 0.20874E-04 -0.37404E-05 1688 0.375E-03 0.201E-02
RMM: 14 -0.165433913599E+04 0.55070E-05 -0.13661E-05 1414 0.221E-03
4583 T= 1472. E= -.14737230E+04 F= -.16543391E+04 E0= -.16543260E+04 EK= 0.54605E+02 SP= 0.13E+03 SK= 0.24E-03
Information: wavefunction orthogonal band 1202 0.8996
Information: wavefunction orthogonal band 1206 0.8803
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165555689994E+04 -0.12178E+01 -0.13595E+00 2421 0.855E-01 0.663E-01
RMM: 2 -0.165560378914E+04 -0.46889E-01 -0.32688E-01 2906 0.309E-01 0.845E-01
RMM: 3 -0.165608613281E+04 -0.48234E+00 -0.67902E-02 2548 0.145E-01 0.396E+00
RMM: 4 -0.165571859637E+04 0.36754E+00 -0.44615E-02 2535 0.112E-01 0.147E+00
RMM: 5 -0.165570688455E+04 0.11712E-01 -0.20411E-02 2492 0.818E-02 0.139E+00
RMM: 6 -0.165559664014E+04 0.11024E+00 -0.93751E-03 2503 0.522E-02 0.411E-01
RMM: 7 -0.165559269235E+04 0.39478E-02 -0.53303E-03 2524 0.410E-02 0.311E-01
RMM: 8 -0.165559087067E+04 0.18217E-02 -0.17833E-03 2439 0.267E-02 0.191E-01
RMM: 9 -0.165559056370E+04 0.30697E-03 -0.10759E-03 2446 0.211E-02 0.147E-01
RMM: 10 -0.165559071478E+04 -0.15108E-03 -0.60917E-04 2454 0.160E-02 0.123E-01
RMM: 11 -0.165559088460E+04 -0.16982E-03 -0.40599E-04 2454 0.115E-02 0.121E-01
RMM: 12 -0.165559030846E+04 0.57614E-03 -0.17668E-04 2361 0.740E-03 0.525E-02
RMM: 13 -0.165559017469E+04 0.13377E-03 -0.55331E-05 1985 0.437E-03 0.200E-02
RMM: 14 -0.165559016850E+04 0.61884E-05 -0.16002E-05 1444 0.244E-03
4584 T= 1505. E= -.14737439E+04 F= -.16555902E+04 E0= -.16555811E+04 EK= 0.55822E+02 SP= 0.13E+03 SK= 0.81E-04
Information: wavefunction orthogonal band 1210 0.8808
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165667573902E+04 -0.10856E+01 -0.13680E+00 2421 0.863E-01 0.656E-01
RMM: 2 -0.165688128831E+04 -0.20555E+00 -0.32953E-01 2887 0.312E-01 0.234E+00
RMM: 3 -0.165678526206E+04 0.96026E-01 -0.57292E-02 2565 0.137E-01 0.171E+00
RMM: 4 -0.165701009444E+04 -0.22483E+00 -0.37418E-02 2510 0.107E-01 0.225E+00
RMM: 5 -0.165672664129E+04 0.28345E+00 -0.14803E-02 2463 0.709E-02 0.608E-01
RMM: 6 -0.165671690234E+04 0.97389E-02 -0.83942E-03 2517 0.504E-02 0.390E-01
RMM: 7 -0.165671306278E+04 0.38396E-02 -0.42876E-03 2520 0.349E-02 0.323E-01
RMM: 8 -0.165671171307E+04 0.13497E-02 -0.22476E-03 2489 0.268E-02 0.270E-01
RMM: 9 -0.165671500025E+04 -0.32872E-02 -0.23319E-03 2606 0.237E-02 0.372E-01
RMM: 10 -0.165670964605E+04 0.53542E-02 -0.14367E-03 2540 0.219E-02 0.154E-01
RMM: 11 -0.165670933170E+04 0.31435E-03 -0.47938E-04 2452 0.141E-02 0.759E-02
RMM: 12 -0.165670920933E+04 0.12237E-03 -0.13096E-04 2285 0.764E-03 0.388E-02
RMM: 13 -0.165670917347E+04 0.35854E-04 -0.48203E-05 1801 0.374E-03 0.189E-02
RMM: 14 -0.165670916855E+04 0.49275E-05 -0.16886E-05 1463 0.245E-03
4585 T= 1534. E= -.14737571E+04 F= -.16567092E+04 E0= -.16567017E+04 EK= 0.56911E+02 SP= 0.13E+03 SK= 0.39E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165745588748E+04 -0.74671E+00 -0.13535E+00 2420 0.859E-01 0.651E-01
RMM: 2 -0.165755248250E+04 -0.96595E-01 -0.33814E-01 2899 0.309E-01 0.133E+00
RMM: 3 -0.165770656015E+04 -0.15408E+00 -0.58297E-02 2581 0.135E-01 0.281E+00
RMM: 4 -0.165785272947E+04 -0.14617E+00 -0.50604E-02 2507 0.120E-01 0.239E+00
RMM: 5 -0.165759555730E+04 0.25717E+00 -0.26688E-02 2497 0.896E-02 0.131E+00
RMM: 6 -0.165749289130E+04 0.10267E+00 -0.11768E-02 2486 0.618E-02 0.314E-01
RMM: 7 -0.165749516080E+04 -0.22695E-02 -0.51023E-03 2537 0.398E-02 0.360E-01
RMM: 8 -0.165749894079E+04 -0.37800E-02 -0.35807E-03 2527 0.301E-02 0.454E-01
RMM: 9 -0.165749184285E+04 0.70979E-02 -0.20572E-03 2513 0.258E-02 0.209E-01
RMM: 10 -0.165749198127E+04 -0.13842E-03 -0.12911E-03 2525 0.206E-02 0.167E-01
RMM: 11 -0.165749108642E+04 0.89485E-03 -0.48871E-04 2452 0.143E-02 0.705E-02
RMM: 12 -0.165749100838E+04 0.78041E-04 -0.13542E-04 2322 0.757E-03 0.370E-02
RMM: 13 -0.165749097435E+04 0.34027E-04 -0.48559E-05 1837 0.404E-03 0.229E-02
RMM: 14 -0.165749095936E+04 0.14990E-04 -0.19076E-05 1475 0.252E-03 0.139E-02
RMM: 15 -0.165749095694E+04 0.24221E-05 -0.84879E-06 1378 0.180E-03
4586 T= 1553. E= -.14737785E+04 F= -.16574910E+04 E0= -.16574819E+04 EK= 0.57622E+02 SP= 0.13E+03 SK= 0.19E-02
Information: wavefunction orthogonal band 1209 0.8893
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165765638113E+04 -0.16542E+00 -0.13927E+00 2422 0.865E-01 0.643E-01
RMM: 2 -0.165772996518E+04 -0.73584E-01 -0.35716E-01 2910 0.315E-01 0.115E+00
RMM: 3 -0.165798843375E+04 -0.25847E+00 -0.61445E-02 2596 0.139E-01 0.324E+00
RMM: 4 -0.165774049796E+04 0.24794E+00 -0.23856E-02 2474 0.966E-02 0.110E+00
RMM: 5 -0.165772930757E+04 0.11190E-01 -0.10289E-02 2531 0.598E-02 0.752E-01
RMM: 6 -0.165770143832E+04 0.27869E-01 -0.57294E-03 2559 0.391E-02 0.387E-01
RMM: 7 -0.165769661485E+04 0.48235E-02 -0.32082E-03 2522 0.305E-02 0.273E-01
RMM: 8 -0.165769613590E+04 0.47895E-03 -0.17171E-03 2507 0.227E-02 0.265E-01
RMM: 9 -0.165769938975E+04 -0.32538E-02 -0.18026E-03 2615 0.207E-02 0.330E-01
RMM: 10 -0.165769422792E+04 0.51618E-02 -0.13077E-03 2586 0.205E-02 0.145E-01
RMM: 11 -0.165769399707E+04 0.23085E-03 -0.43745E-04 2441 0.139E-02 0.716E-02
RMM: 12 -0.165769391797E+04 0.79100E-04 -0.11188E-04 2269 0.702E-03 0.426E-02
RMM: 13 -0.165769388726E+04 0.30708E-04 -0.33981E-05 1665 0.364E-03 0.184E-02
RMM: 14 -0.165769388843E+04 -0.11690E-05 -0.14546E-05 1426 0.221E-03
4587 T= 1556. E= -.14737843E+04 F= -.16576939E+04 E0= -.16576829E+04 EK= 0.57718E+02 SP= 0.13E+03 SK= 0.55E-02
Information: wavefunction orthogonal band 1210 0.8913
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165718488341E+04 0.50900E+00 -0.14681E+00 2421 0.886E-01 0.649E-01
RMM: 2 -0.165722238477E+04 -0.37501E-01 -0.38431E-01 2915 0.323E-01 0.328E-01
RMM: 3 -0.165780252540E+04 -0.58014E+00 -0.85527E-02 2542 0.160E-01 0.330E+00
RMM: 4 -0.165725834474E+04 0.54418E+00 -0.31910E-02 2460 0.107E-01 0.103E+00
RMM: 5 -0.165727816497E+04 -0.19820E-01 -0.13645E-02 2582 0.637E-02 0.130E+00
RMM: 6 -0.165723537769E+04 0.42787E-01 -0.78004E-03 2561 0.458E-02 0.471E-01
RMM: 7 -0.165722796940E+04 0.74083E-02 -0.41797E-03 2486 0.371E-02 0.328E-01
RMM: 8 -0.165722601676E+04 0.19526E-02 -0.15106E-03 2445 0.249E-02 0.185E-01
RMM: 9 -0.165722628534E+04 -0.26857E-03 -0.10464E-03 2467 0.205E-02 0.168E-01
RMM: 10 -0.165723061128E+04 -0.43259E-02 -0.16729E-03 2703 0.194E-02 0.283E-01
RMM: 11 -0.165722557857E+04 0.50327E-02 -0.10052E-03 2596 0.163E-02 0.952E-02
RMM: 12 -0.165722534390E+04 0.23467E-03 -0.20817E-04 2313 0.944E-03 0.423E-02
RMM: 13 -0.165722532156E+04 0.22348E-04 -0.56888E-05 1909 0.449E-03 0.217E-02
RMM: 14 -0.165722531961E+04 0.19449E-05 -0.20745E-05 1527 0.243E-03
4588 T= 1540. E= -.14737661E+04 F= -.16572253E+04 E0= -.16572154E+04 EK= 0.57115E+02 SP= 0.13E+03 SK= 0.10E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165622560034E+04 0.99972E+00 -0.15686E+00 2424 0.909E-01 0.633E-01
RMM: 2 -0.165628159743E+04 -0.55997E-01 -0.42253E-01 2923 0.333E-01 0.661E-01
RMM: 3 -0.165685203717E+04 -0.57044E+00 -0.73524E-02 2579 0.149E-01 0.423E+00
RMM: 4 -0.165638870078E+04 0.46334E+00 -0.44996E-02 2490 0.121E-01 0.141E+00
RMM: 5 -0.165637918338E+04 0.95174E-02 -0.20138E-02 2494 0.830E-02 0.140E+00
RMM: 6 -0.165627571780E+04 0.10347E+00 -0.96972E-03 2500 0.535E-02 0.449E-01
RMM: 7 -0.165627296005E+04 0.27578E-02 -0.50704E-03 2523 0.405E-02 0.335E-01
RMM: 8 -0.165627034021E+04 0.26198E-02 -0.15673E-03 2426 0.254E-02 0.189E-01
RMM: 9 -0.165627276589E+04 -0.24257E-02 -0.18003E-03 2556 0.239E-02 0.281E-01
RMM: 10 -0.165627181547E+04 0.95042E-03 -0.15416E-03 2611 0.204E-02 0.212E-01
RMM: 11 -0.165627021559E+04 0.15999E-02 -0.70725E-04 2515 0.150E-02 0.887E-02
RMM: 12 -0.165626991081E+04 0.30478E-03 -0.19276E-04 2317 0.866E-03 0.450E-02
RMM: 13 -0.165626983940E+04 0.71413E-04 -0.50093E-05 1916 0.451E-03 0.205E-02
RMM: 14 -0.165626983552E+04 0.38763E-05 -0.17439E-05 1462 0.249E-03
4589 T= 1510. E= -.14737348E+04 F= -.16562698E+04 E0= -.16562641E+04 EK= 0.56004E+02 SP= 0.13E+03 SK= 0.13E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165513777674E+04 0.11321E+01 -0.15399E+00 2421 0.896E-01 0.629E-01
RMM: 2 -0.165547968299E+04 -0.34191E+00 -0.45048E-01 2908 0.335E-01 0.319E+00
RMM: 3 -0.165521757195E+04 0.26211E+00 -0.67737E-02 2560 0.150E-01 0.124E+00
RMM: 4 -0.165521110930E+04 0.64626E-02 -0.25396E-02 2608 0.938E-02 0.779E-01
RMM: 5 -0.165522636328E+04 -0.15254E-01 -0.10652E-02 2540 0.559E-02 0.822E-01
RMM: 6 -0.165519459653E+04 0.31767E-01 -0.56135E-03 2485 0.393E-02 0.622E-01
RMM: 7 -0.165518933697E+04 0.52596E-02 -0.53809E-03 2592 0.377E-02 0.365E-01
RMM: 8 -0.165518663505E+04 0.27019E-02 -0.27082E-03 2527 0.281E-02 0.243E-01
RMM: 9 -0.165518758634E+04 -0.95129E-03 -0.23711E-03 2597 0.241E-02 0.302E-01
RMM: 10 -0.165518353931E+04 0.40470E-02 -0.12072E-03 2519 0.202E-02 0.125E-01
RMM: 11 -0.165518316859E+04 0.37072E-03 -0.35854E-04 2423 0.122E-02 0.658E-02
RMM: 12 -0.165518306541E+04 0.10318E-03 -0.10497E-04 2276 0.677E-03 0.254E-02
RMM: 13 -0.165518305355E+04 0.11862E-04 -0.34231E-05 1657 0.333E-03 0.160E-02
RMM: 14 -0.165518305308E+04 0.47356E-06 -0.13106E-05 1423 0.209E-03
4590 T= 1476. E= -.14736994E+04 F= -.16551831E+04 E0= -.16551832E+04 EK= 0.54760E+02 SP= 0.13E+03 SK= 0.12E-01
Information: wavefunction orthogonal band 1202 0.8738
Information: wavefunction orthogonal band 1203 0.8793
Information: wavefunction orthogonal band 1206 0.8832
Information: wavefunction orthogonal band 1208 0.8970
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165430290543E+04 0.88015E+00 -0.13864E+00 2421 0.851E-01 0.573E-01
RMM: 2 -0.165436683232E+04 -0.63927E-01 -0.38242E-01 2935 0.312E-01 0.942E-01
RMM: 3 -0.165454516625E+04 -0.17833E+00 -0.53932E-02 2609 0.131E-01 0.263E+00
RMM: 4 -0.165440154319E+04 0.14362E+00 -0.29392E-02 2502 0.976E-02 0.973E-01
RMM: 5 -0.165435516646E+04 0.46377E-01 -0.11547E-02 2462 0.651E-02 0.575E-01
RMM: 6 -0.165437293141E+04 -0.17765E-01 -0.65311E-03 2593 0.388E-02 0.726E-01
RMM: 7 -0.165434548412E+04 0.27447E-01 -0.44865E-03 2523 0.366E-02 0.336E-01
RMM: 8 -0.165435076015E+04 -0.52760E-02 -0.35416E-03 2599 0.304E-02 0.419E-01
RMM: 9 -0.165434318004E+04 0.75801E-02 -0.21821E-03 2567 0.248E-02 0.192E-01
RMM: 10 -0.165434237983E+04 0.80021E-03 -0.89656E-04 2480 0.190E-02 0.101E-01
RMM: 11 -0.165434223455E+04 0.14527E-03 -0.32213E-04 2411 0.120E-02 0.573E-02
RMM: 12 -0.165434218499E+04 0.49564E-04 -0.10624E-04 2282 0.644E-03 0.360E-02
RMM: 13 -0.165434213979E+04 0.45203E-04 -0.31228E-05 1672 0.350E-03 0.187E-02
RMM: 14 -0.165434213182E+04 0.79694E-05 -0.10704E-05 1380 0.200E-03
4591 T= 1450. E= -.14736758E+04 F= -.16543421E+04 E0= -.16543466E+04 EK= 0.53776E+02 SP= 0.13E+03 SK= 0.80E-02
Information: wavefunction orthogonal band 1210 0.8730
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165396755672E+04 0.37458E+00 -0.13191E+00 2421 0.826E-01 0.550E-01
RMM: 2 -0.165402518523E+04 -0.57629E-01 -0.36074E-01 2934 0.304E-01 0.891E-01
RMM: 3 -0.165418355286E+04 -0.15837E+00 -0.51881E-02 2611 0.128E-01 0.244E+00
RMM: 4 -0.165425931638E+04 -0.75764E-01 -0.32102E-02 2521 0.965E-02 0.209E+00
RMM: 5 -0.165401198679E+04 0.24733E+00 -0.14979E-02 2480 0.706E-02 0.531E-01
RMM: 6 -0.165400915355E+04 0.28332E-02 -0.68262E-03 2525 0.471E-02 0.390E-01
RMM: 7 -0.165401063699E+04 -0.14834E-02 -0.39766E-03 2505 0.334E-02 0.374E-01
RMM: 8 -0.165400585802E+04 0.47790E-02 -0.22813E-03 2494 0.276E-02 0.220E-01
RMM: 9 -0.165400837514E+04 -0.25171E-02 -0.17919E-03 2571 0.222E-02 0.254E-01
RMM: 10 -0.165400554647E+04 0.28287E-02 -0.14991E-03 2606 0.188E-02 0.170E-01
RMM: 11 -0.165400415785E+04 0.13886E-02 -0.47765E-04 2449 0.137E-02 0.666E-02
RMM: 12 -0.165400409110E+04 0.66757E-04 -0.12850E-04 2292 0.736E-03 0.394E-02
RMM: 13 -0.165400406649E+04 0.24608E-04 -0.40732E-05 1703 0.393E-03 0.153E-02
RMM: 14 -0.165400406427E+04 0.22200E-05 -0.11417E-05 1400 0.211E-03
4592 T= 1437. E= -.14736714E+04 F= -.16540041E+04 E0= -.16540097E+04 EK= 0.53321E+02 SP= 0.13E+03 SK= 0.34E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165420463505E+04 -0.20057E+00 -0.13112E+00 2422 0.820E-01 0.583E-01
RMM: 2 -0.165424715726E+04 -0.42522E-01 -0.35502E-01 2941 0.302E-01 0.554E-01
RMM: 3 -0.165464186783E+04 -0.39471E+00 -0.66567E-02 2563 0.140E-01 0.325E+00
RMM: 4 -0.165466627003E+04 -0.24402E-01 -0.41153E-02 2492 0.111E-01 0.309E+00
RMM: 5 -0.165424796323E+04 0.41831E+00 -0.18661E-02 2476 0.833E-02 0.566E-01
RMM: 6 -0.165424906341E+04 -0.11002E-02 -0.95853E-03 2532 0.546E-02 0.494E-01
RMM: 7 -0.165424217110E+04 0.68923E-02 -0.36593E-03 2466 0.362E-02 0.330E-01
RMM: 8 -0.165424125752E+04 0.91358E-03 -0.17955E-03 2464 0.269E-02 0.199E-01
RMM: 9 -0.165424623701E+04 -0.49795E-02 -0.20522E-03 2603 0.233E-02 0.282E-01
RMM: 10 -0.165424197155E+04 0.42655E-02 -0.14836E-03 2596 0.192E-02 0.173E-01
RMM: 11 -0.165424068329E+04 0.12883E-02 -0.51384E-04 2463 0.143E-02 0.568E-02
RMM: 12 -0.165424065406E+04 0.29225E-04 -0.12282E-04 2299 0.720E-03 0.376E-02
RMM: 13 -0.165424061355E+04 0.40510E-04 -0.45037E-05 1752 0.371E-03 0.158E-02
RMM: 14 -0.165424060914E+04 0.44175E-05 -0.11806E-05 1384 0.213E-03
4593 T= 1442. E= -.14736767E+04 F= -.16542406E+04 E0= -.16542456E+04 EK= 0.53488E+02 SP= 0.13E+03 SK= 0.61E-03
Information: wavefunction orthogonal band 1209 0.8870
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165490256335E+04 -0.66195E+00 -0.12936E+00 2420 0.810E-01 0.612E-01
RMM: 2 -0.165495095467E+04 -0.48391E-01 -0.35687E-01 2940 0.301E-01 0.715E-01
RMM: 3 -0.165536052589E+04 -0.40957E+00 -0.63560E-02 2571 0.139E-01 0.376E+00
RMM: 4 -0.165507521170E+04 0.28531E+00 -0.39773E-02 2480 0.115E-01 0.199E+00
RMM: 5 -0.165501563947E+04 0.59572E-01 -0.19874E-02 2493 0.820E-02 0.996E-01
RMM: 6 -0.165494323660E+04 0.72403E-01 -0.81319E-03 2522 0.495E-02 0.339E-01
RMM: 7 -0.165494332499E+04 -0.88389E-04 -0.39839E-03 2485 0.373E-02 0.343E-01
RMM: 8 -0.165494634430E+04 -0.30193E-02 -0.33756E-03 2555 0.301E-02 0.383E-01
RMM: 9 -0.165493989743E+04 0.64469E-02 -0.18701E-03 2522 0.241E-02 0.177E-01
RMM: 10 -0.165493986531E+04 0.32122E-04 -0.11815E-03 2531 0.195E-02 0.145E-01
RMM: 11 -0.165493904829E+04 0.81702E-03 -0.47106E-04 2462 0.138E-02 0.644E-02
RMM: 12 -0.165493897243E+04 0.75864E-04 -0.12017E-04 2284 0.728E-03 0.413E-02
RMM: 13 -0.165493894846E+04 0.23964E-04 -0.38804E-05 1683 0.379E-03 0.168E-02
RMM: 14 -0.165493894674E+04 0.17228E-05 -0.13765E-05 1411 0.218E-03
4594 T= 1460. E= -.14737031E+04 F= -.16549389E+04 E0= -.16549432E+04 EK= 0.54146E+02 SP= 0.13E+03 SK= 0.62E-05
Information: wavefunction orthogonal band 1206 0.8988
Information: wavefunction orthogonal band 1210 0.8907
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165570385306E+04 -0.76490E+00 -0.12857E+00 2421 0.798E-01 0.610E-01
RMM: 2 -0.165575211130E+04 -0.48258E-01 -0.37173E-01 2938 0.303E-01 0.564E-01
RMM: 3 -0.165617757831E+04 -0.42547E+00 -0.71891E-02 2534 0.147E-01 0.312E+00
RMM: 4 -0.165607751259E+04 0.10007E+00 -0.39524E-02 2476 0.114E-01 0.339E+00
RMM: 5 -0.165575385056E+04 0.32366E+00 -0.17018E-02 2476 0.812E-02 0.580E-01
RMM: 6 -0.165575310089E+04 0.74967E-03 -0.84718E-03 2528 0.544E-02 0.450E-01
RMM: 7 -0.165574580541E+04 0.72955E-02 -0.40102E-03 2527 0.335E-02 0.294E-01
RMM: 8 -0.165574331450E+04 0.24909E-02 -0.19119E-03 2486 0.248E-02 0.204E-01
RMM: 9 -0.165574641195E+04 -0.30974E-02 -0.18651E-03 2601 0.216E-02 0.303E-01
RMM: 10 -0.165574271595E+04 0.36960E-02 -0.12919E-03 2577 0.190E-02 0.142E-01
RMM: 11 -0.165574207295E+04 0.64301E-03 -0.40358E-04 2436 0.133E-02 0.588E-02
RMM: 12 -0.165574203907E+04 0.33880E-04 -0.12830E-04 2304 0.719E-03 0.455E-02
RMM: 13 -0.165574200021E+04 0.38858E-04 -0.37777E-05 1706 0.400E-03 0.196E-02
RMM: 14 -0.165574199417E+04 0.60351E-05 -0.15398E-05 1440 0.228E-03
4595 T= 1481. E= -.14737369E+04 F= -.16557420E+04 E0= -.16557450E+04 EK= 0.54938E+02 SP= 0.13E+03 SK= 0.36E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165615056034E+04 -0.40856E+00 -0.13992E+00 2427 0.822E-01 0.639E-01
RMM: 2 -0.165627562261E+04 -0.12506E+00 -0.41914E-01 2933 0.319E-01 0.161E+00
RMM: 3 -0.165631018745E+04 -0.34565E-01 -0.60058E-02 2571 0.139E-01 0.203E+00
RMM: 4 -0.165688489870E+04 -0.57471E+00 -0.62745E-02 2554 0.122E-01 0.365E+00
RMM: 5 -0.165620153297E+04 0.68337E+00 -0.33497E-02 2510 0.101E-01 0.600E-01
RMM: 6 -0.165620229564E+04 -0.76267E-03 -0.11113E-02 2521 0.603E-02 0.482E-01
RMM: 7 -0.165619434835E+04 0.79473E-02 -0.37585E-03 2459 0.368E-02 0.295E-01
RMM: 8 -0.165619356151E+04 0.78684E-03 -0.16058E-03 2451 0.258E-02 0.182E-01
RMM: 9 -0.165619475538E+04 -0.11939E-02 -0.11519E-03 2523 0.195E-02 0.184E-01
RMM: 10 -0.165619639185E+04 -0.16365E-02 -0.13409E-03 2644 0.176E-02 0.219E-01
RMM: 11 -0.165619325520E+04 0.31366E-02 -0.60913E-04 2493 0.139E-02 0.675E-02
RMM: 12 -0.165619321315E+04 0.42052E-04 -0.13803E-04 2292 0.765E-03 0.422E-02
RMM: 13 -0.165619317091E+04 0.42241E-04 -0.50847E-05 1838 0.409E-03 0.223E-02
RMM: 14 -0.165619316767E+04 0.32430E-05 -0.17992E-05 1467 0.256E-03
4596 T= 1494. E= -.14737562E+04 F= -.16561932E+04 E0= -.16561942E+04 EK= 0.55409E+02 SP= 0.13E+03 SK= 0.68E-03
Information: wavefunction orthogonal band 1192 0.8956
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165596707303E+04 0.22610E+00 -0.15453E+00 2426 0.857E-01 0.652E-01
RMM: 2 -0.165610055159E+04 -0.13348E+00 -0.47257E-01 2946 0.335E-01 0.158E+00
RMM: 3 -0.165615432651E+04 -0.53775E-01 -0.64198E-02 2577 0.143E-01 0.225E+00
RMM: 4 -0.165622710008E+04 -0.72774E-01 -0.47245E-02 2574 0.110E-01 0.168E+00
RMM: 5 -0.165612081100E+04 0.10629E+00 -0.24193E-02 2502 0.822E-02 0.147E+00
RMM: 6 -0.165601801085E+04 0.10280E+00 -0.12973E-02 2509 0.626E-02 0.379E-01
RMM: 7 -0.165601857187E+04 -0.56102E-03 -0.61680E-03 2560 0.417E-02 0.316E-01
RMM: 8 -0.165601821551E+04 0.35636E-03 -0.21457E-03 2443 0.281E-02 0.257E-01
RMM: 9 -0.165601998952E+04 -0.17740E-02 -0.21911E-03 2576 0.240E-02 0.300E-01
RMM: 10 -0.165601551489E+04 0.44746E-02 -0.13583E-03 2536 0.214E-02 0.131E-01
RMM: 11 -0.165601530461E+04 0.21028E-03 -0.41379E-04 2431 0.136E-02 0.837E-02
RMM: 12 -0.165601522252E+04 0.82090E-04 -0.12427E-04 2294 0.745E-03 0.438E-02
RMM: 13 -0.165601520315E+04 0.19368E-04 -0.48736E-05 1808 0.418E-03 0.246E-02
RMM: 14 -0.165601519444E+04 0.87060E-05 -0.17932E-05 1462 0.262E-03
4597 T= 1490. E= -.14737511E+04 F= -.16560152E+04 E0= -.16560160E+04 EK= 0.55282E+02 SP= 0.13E+03 SK= 0.93E-03
Information: wavefunction orthogonal band 1202 0.8373
Information: wavefunction orthogonal band 1210 0.8418
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165515279874E+04 0.86240E+00 -0.15598E+00 2421 0.857E-01 0.612E-01
RMM: 2 -0.165532989340E+04 -0.17709E+00 -0.48658E-01 2938 0.340E-01 0.204E+00
RMM: 3 -0.165526296668E+04 0.66927E-01 -0.63062E-02 2571 0.144E-01 0.152E+00
RMM: 4 -0.165527328216E+04 -0.10315E-01 -0.37601E-02 2557 0.104E-01 0.121E+00
RMM: 5 -0.165523924063E+04 0.34042E-01 -0.13766E-02 2452 0.685E-02 0.804E-01
RMM: 6 -0.165520573259E+04 0.33508E-01 -0.55993E-03 2550 0.392E-02 0.385E-01
RMM: 7 -0.165520512753E+04 0.60506E-03 -0.35535E-03 2526 0.331E-02 0.313E-01
RMM: 8 -0.165521424274E+04 -0.91152E-02 -0.35234E-03 2611 0.290E-02 0.404E-01
RMM: 9 -0.165520356210E+04 0.10681E-01 -0.25157E-03 2597 0.259E-02 0.188E-01
RMM: 10 -0.165520272524E+04 0.83686E-03 -0.90337E-04 2452 0.197E-02 0.939E-02
RMM: 11 -0.165520257273E+04 0.15251E-03 -0.27340E-04 2385 0.114E-02 0.587E-02
RMM: 12 -0.165520251880E+04 0.53930E-04 -0.80858E-05 2236 0.564E-03 0.306E-02
RMM: 13 -0.165520250241E+04 0.16390E-04 -0.28349E-05 1633 0.308E-03 0.202E-02
RMM: 14 -0.165520249877E+04 0.36351E-05 -0.10592E-05 1383 0.198E-03
4598 T= 1470. E= -.14737319E+04 F= -.16552025E+04 E0= -.16552052E+04 EK= 0.54543E+02 SP= 0.13E+03 SK= 0.17E-02
Information: wavefunction orthogonal band 1207 0.8900
Information: wavefunction orthogonal band 1209 0.8836
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165393375648E+04 0.12687E+01 -0.14901E+00 2422 0.837E-01 0.571E-01
RMM: 2 -0.165398255716E+04 -0.48801E-01 -0.45881E-01 2951 0.330E-01 0.386E-01
RMM: 3 -0.165461312601E+04 -0.63057E+00 -0.78773E-02 2570 0.150E-01 0.404E+00
RMM: 4 -0.165408068594E+04 0.53244E+00 -0.38850E-02 2468 0.115E-01 0.153E+00
RMM: 5 -0.165407323740E+04 0.74485E-02 -0.20646E-02 2535 0.800E-02 0.144E+00
RMM: 6 -0.165398343558E+04 0.89802E-01 -0.98004E-03 2485 0.546E-02 0.333E-01
RMM: 7 -0.165398524920E+04 -0.18136E-02 -0.48695E-03 2537 0.391E-02 0.326E-01
RMM: 8 -0.165398460196E+04 0.64724E-03 -0.22012E-03 2488 0.269E-02 0.254E-01
RMM: 9 -0.165398431545E+04 0.28651E-03 -0.17467E-03 2550 0.214E-02 0.227E-01
RMM: 10 -0.165398173262E+04 0.25828E-02 -0.10518E-03 2524 0.188E-02 0.116E-01
RMM: 11 -0.165398151925E+04 0.21337E-03 -0.37826E-04 2444 0.127E-02 0.756E-02
RMM: 12 -0.165398144549E+04 0.73767E-04 -0.12875E-04 2311 0.720E-03 0.447E-02
RMM: 13 -0.165398138834E+04 0.57144E-04 -0.45392E-05 1770 0.408E-03 0.221E-02
RMM: 14 -0.165398138652E+04 0.18244E-05 -0.15796E-05 1443 0.245E-03
4599 T= 1440. E= -.14737035E+04 F= -.16539814E+04 E0= -.16539870E+04 EK= 0.53430E+02 SP= 0.13E+03 SK= 0.44E-02
Information: wavefunction orthogonal band 1204 0.8687
Information: wavefunction orthogonal band 1208 0.8867
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165265536183E+04 0.13260E+01 -0.13486E+00 2421 0.818E-01 0.549E-01
RMM: 2 -0.165269703912E+04 -0.41677E-01 -0.38467E-01 2945 0.312E-01 0.495E-01
RMM: 3 -0.165312316836E+04 -0.42613E+00 -0.69888E-02 2534 0.147E-01 0.347E+00
RMM: 4 -0.165287358163E+04 0.24959E+00 -0.32954E-02 2495 0.104E-01 0.212E+00
RMM: 5 -0.165271231792E+04 0.16126E+00 -0.14644E-02 2493 0.709E-02 0.659E-01
RMM: 6 -0.165270338138E+04 0.89365E-02 -0.75343E-03 2524 0.489E-02 0.399E-01
RMM: 7 -0.165269857192E+04 0.48095E-02 -0.41567E-03 2503 0.349E-02 0.344E-01
RMM: 8 -0.165269526156E+04 0.33104E-02 -0.14654E-03 2433 0.246E-02 0.147E-01
RMM: 9 -0.165269622499E+04 -0.96342E-03 -0.10291E-03 2519 0.188E-02 0.150E-01
RMM: 10 -0.165269793936E+04 -0.17144E-02 -0.12877E-03 2659 0.167E-02 0.210E-01
RMM: 11 -0.165269505018E+04 0.28892E-02 -0.60155E-04 2525 0.136E-02 0.732E-02
RMM: 12 -0.165269495605E+04 0.94136E-04 -0.15674E-04 2337 0.745E-03 0.407E-02
RMM: 13 -0.165269491274E+04 0.43310E-04 -0.45807E-05 1759 0.403E-03 0.175E-02
RMM: 14 -0.165269491134E+04 0.13984E-05 -0.13535E-05 1414 0.220E-03
4600 T= 1410. E= -.14736707E+04 F= -.16526949E+04 E0= -.16527022E+04 EK= 0.52306E+02 SP= 0.13E+03 SK= 0.12E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165164750817E+04 0.10474E+01 -0.13234E+00 2421 0.811E-01 0.541E-01
RMM: 2 -0.165169722518E+04 -0.49717E-01 -0.38273E-01 2946 0.309E-01 0.633E-01
RMM: 3 -0.165196128617E+04 -0.26406E+00 -0.56077E-02 2571 0.132E-01 0.294E+00
RMM: 4 -0.165196964314E+04 -0.83570E-02 -0.36439E-02 2510 0.103E-01 0.231E+00
RMM: 5 -0.165170550059E+04 0.26414E+00 -0.16536E-02 2475 0.752E-02 0.614E-01
RMM: 6 -0.165169179618E+04 0.13704E-01 -0.81815E-03 2538 0.488E-02 0.384E-01
RMM: 7 -0.165168907598E+04 0.27202E-02 -0.34930E-03 2476 0.351E-02 0.293E-01
RMM: 8 -0.165168724366E+04 0.18323E-02 -0.15378E-03 2450 0.244E-02 0.155E-01
RMM: 9 -0.165168891228E+04 -0.16686E-02 -0.12771E-03 2525 0.200E-02 0.239E-01
RMM: 10 -0.165168874889E+04 0.16338E-03 -0.13678E-03 2644 0.182E-02 0.205E-01
RMM: 11 -0.165168674103E+04 0.20079E-02 -0.56574E-04 2465 0.136E-02 0.936E-02
RMM: 12 -0.165168655974E+04 0.18130E-03 -0.17213E-04 2317 0.831E-03 0.381E-02
RMM: 13 -0.165168653680E+04 0.22931E-04 -0.50150E-05 1796 0.425E-03 0.156E-02
RMM: 14 -0.165168653594E+04 0.86409E-06 -0.14202E-05 1428 0.225E-03
4601 T= 1389. E= -.14736516E+04 F= -.16516865E+04 E0= -.16516924E+04 EK= 0.51521E+02 SP= 0.13E+03 SK= 0.27E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165110899117E+04 0.57755E+00 -0.13403E+00 2424 0.802E-01 0.527E-01
RMM: 2 -0.165118258932E+04 -0.73598E-01 -0.40095E-01 2946 0.313E-01 0.110E+00
RMM: 3 -0.165125244891E+04 -0.69860E-01 -0.49583E-02 2613 0.127E-01 0.194E+00
RMM: 4 -0.165134157594E+04 -0.89127E-01 -0.26859E-02 2562 0.875E-02 0.168E+00
RMM: 5 -0.165116153345E+04 0.18004E+00 -0.12222E-02 2472 0.623E-02 0.589E-01
RMM: 6 -0.165115577254E+04 0.57609E-02 -0.65324E-03 2519 0.446E-02 0.393E-01
RMM: 7 -0.165115263472E+04 0.31378E-02 -0.32582E-03 2488 0.324E-02 0.320E-01
RMM: 8 -0.165115119884E+04 0.14359E-02 -0.14664E-03 2454 0.242E-02 0.179E-01
RMM: 9 -0.165115540129E+04 -0.42024E-02 -0.17893E-03 2619 0.210E-02 0.260E-01
RMM: 10 -0.165115082515E+04 0.45761E-02 -0.12289E-03 2587 0.177E-02 0.135E-01
RMM: 11 -0.165115044631E+04 0.37884E-03 -0.38111E-04 2420 0.123E-02 0.842E-02
RMM: 12 -0.165115024576E+04 0.20055E-03 -0.11113E-04 2288 0.678E-03 0.313E-02
RMM: 13 -0.165115021908E+04 0.26676E-04 -0.30314E-05 1634 0.344E-03 0.129E-02
RMM: 14 -0.165115021804E+04 0.10438E-05 -0.91568E-06 1385 0.187E-03
4602 T= 1382. E= -.14736508E+04 F= -.16511502E+04 E0= -.16511522E+04 EK= 0.51282E+02 SP= 0.13E+03 SK= 0.51E-01
Information: wavefunction orthogonal band 1203 0.8858
Information: wavefunction orthogonal band 1209 0.8987
Information: wavefunction orthogonal band 1210 0.8734
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165103022807E+04 0.11999E+00 -0.13402E+00 2422 0.801E-01 0.546E-01
RMM: 2 -0.165107295724E+04 -0.42729E-01 -0.39675E-01 2944 0.313E-01 0.382E-01
RMM: 3 -0.165151913042E+04 -0.44617E+00 -0.73371E-02 2563 0.144E-01 0.270E+00
RMM: 4 -0.165113433787E+04 0.38479E+00 -0.32209E-02 2456 0.104E-01 0.113E+00
RMM: 5 -0.165113865332E+04 -0.43154E-02 -0.13982E-02 2599 0.632E-02 0.169E+00
RMM: 6 -0.165107406681E+04 0.64587E-01 -0.78108E-03 2485 0.492E-02 0.366E-01
RMM: 7 -0.165107359192E+04 0.47489E-03 -0.37879E-03 2495 0.366E-02 0.295E-01
RMM: 8 -0.165107239350E+04 0.11984E-02 -0.13642E-03 2440 0.233E-02 0.175E-01
RMM: 9 -0.165107603611E+04 -0.36426E-02 -0.16707E-03 2598 0.205E-02 0.277E-01
RMM: 10 -0.165107294992E+04 0.30862E-02 -0.15780E-03 2643 0.200E-02 0.201E-01
RMM: 11 -0.165107167973E+04 0.12702E-02 -0.58608E-04 2473 0.147E-02 0.953E-02
RMM: 12 -0.165107151804E+04 0.16169E-03 -0.17182E-04 2307 0.849E-03 0.529E-02
RMM: 13 -0.165107146713E+04 0.50901E-04 -0.43697E-05 1770 0.442E-03 0.187E-02
RMM: 14 -0.165107146494E+04 0.21992E-05 -0.15125E-05 1447 0.228E-03
4603 T= 1391. E= -.14736549E+04 F= -.16510715E+04 E0= -.16510695E+04 EK= 0.51596E+02 SP= 0.13E+03 SK= 0.83E-01
Information: wavefunction orthogonal band 1200 0.8942
Information: wavefunction orthogonal band 1205 0.8952
Information: wavefunction orthogonal band 1208 0.8827
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165133032354E+04 -0.25886E+00 -0.13036E+00 2420 0.808E-01 0.583E-01
RMM: 2 -0.165139115030E+04 -0.60827E-01 -0.35919E-01 2924 0.308E-01 0.825E-01
RMM: 3 -0.165160118976E+04 -0.21004E+00 -0.58344E-02 2589 0.133E-01 0.267E+00
RMM: 4 -0.165189087814E+04 -0.28969E+00 -0.48975E-02 2534 0.112E-01 0.329E+00
RMM: 5 -0.165140831860E+04 0.48256E+00 -0.27309E-02 2503 0.920E-02 0.112E+00
RMM: 6 -0.165136990079E+04 0.38418E-01 -0.11387E-02 2488 0.620E-02 0.352E-01
RMM: 7 -0.165136935755E+04 0.54324E-03 -0.47151E-03 2526 0.388E-02 0.295E-01
RMM: 8 -0.165136790687E+04 0.14507E-02 -0.18172E-03 2438 0.268E-02 0.172E-01
RMM: 9 -0.165136870970E+04 -0.80283E-03 -0.11517E-03 2501 0.202E-02 0.165E-01
RMM: 10 -0.165137041033E+04 -0.17006E-02 -0.12495E-03 2622 0.170E-02 0.213E-01
RMM: 11 -0.165136750973E+04 0.29006E-02 -0.54885E-04 2492 0.132E-02 0.915E-02
RMM: 12 -0.165136735877E+04 0.15096E-03 -0.17893E-04 2346 0.797E-03 0.460E-02
RMM: 13 -0.165136731672E+04 0.42052E-04 -0.50542E-05 1812 0.439E-03 0.181E-02
RMM: 14 -0.165136731314E+04 0.35753E-05 -0.18808E-05 1504 0.246E-03
4604 T= 1412. E= -.14736629E+04 F= -.16513673E+04 E0= -.16513628E+04 EK= 0.52378E+02 SP= 0.13E+03 SK= 0.12E+00
Information: wavefunction orthogonal band 1206 0.8997
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165190819106E+04 -0.54087E+00 -0.13005E+00 2420 0.820E-01 0.603E-01
RMM: 2 -0.165195129322E+04 -0.43102E-01 -0.33769E-01 2907 0.307E-01 0.648E-01
RMM: 3 -0.165240717282E+04 -0.45588E+00 -0.66477E-02 2563 0.140E-01 0.383E+00
RMM: 4 -0.165217953598E+04 0.22764E+00 -0.45399E-02 2504 0.115E-01 0.194E+00
RMM: 5 -0.165204437595E+04 0.13516E+00 -0.22451E-02 2505 0.833E-02 0.167E+00
RMM: 6 -0.165194437738E+04 0.99999E-01 -0.13740E-02 2507 0.651E-02 0.333E-01
RMM: 7 -0.165194506434E+04 -0.68697E-03 -0.49749E-03 2531 0.410E-02 0.283E-01
RMM: 8 -0.165194354673E+04 0.15176E-02 -0.18164E-03 2438 0.267E-02 0.166E-01
RMM: 9 -0.165194903103E+04 -0.54843E-02 -0.19968E-03 2571 0.225E-02 0.316E-01
RMM: 10 -0.165194381652E+04 0.52145E-02 -0.14799E-03 2578 0.201E-02 0.180E-01
RMM: 11 -0.165194297713E+04 0.83938E-03 -0.50055E-04 2449 0.143E-02 0.995E-02
RMM: 12 -0.165194285395E+04 0.12319E-03 -0.16735E-04 2297 0.838E-03 0.492E-02
RMM: 13 -0.165194280929E+04 0.44659E-04 -0.52425E-05 1906 0.453E-03 0.214E-02
RMM: 14 -0.165194280465E+04 0.46331E-05 -0.18612E-05 1494 0.254E-03
4605 T= 1443. E= -.14736706E+04 F= -.16519428E+04 E0= -.16519375E+04 EK= 0.53526E+02 SP= 0.12E+03 SK= 0.15E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165267351537E+04 -0.73071E+00 -0.13183E+00 2420 0.826E-01 0.605E-01
RMM: 2 -0.165271150565E+04 -0.37990E-01 -0.34163E-01 2912 0.308E-01 0.543E-01
RMM: 3 -0.165342704819E+04 -0.71554E+00 -0.77438E-02 2564 0.150E-01 0.515E+00
RMM: 4 -0.165277632101E+04 0.65073E+00 -0.34591E-02 2457 0.113E-01 0.130E+00
RMM: 5 -0.165272701393E+04 0.49307E-01 -0.12529E-02 2519 0.685E-02 0.552E-01
RMM: 6 -0.165272699941E+04 0.14529E-04 -0.94802E-03 2585 0.465E-02 0.562E-01
RMM: 7 -0.165271125525E+04 0.15744E-01 -0.39902E-03 2476 0.364E-02 0.296E-01
RMM: 8 -0.165270997147E+04 0.12838E-02 -0.17823E-03 2485 0.250E-02 0.192E-01
RMM: 9 -0.165271430495E+04 -0.43335E-02 -0.16103E-03 2553 0.208E-02 0.287E-01
RMM: 10 -0.165271043636E+04 0.38686E-02 -0.15353E-03 2615 0.200E-02 0.209E-01
RMM: 11 -0.165270923820E+04 0.11982E-02 -0.62581E-04 2483 0.154E-02 0.106E-01
RMM: 12 -0.165270903902E+04 0.19918E-03 -0.20902E-04 2342 0.908E-03 0.478E-02
RMM: 13 -0.165270898329E+04 0.55734E-04 -0.54677E-05 1887 0.455E-03 0.186E-02
RMM: 14 -0.165270898107E+04 0.22167E-05 -0.16456E-05 1461 0.236E-03
4606 T= 1480. E= -.14736922E+04 F= -.16527090E+04 E0= -.16527064E+04 EK= 0.54916E+02 SP= 0.12E+03 SK= 0.16E+00
Information: wavefunction orthogonal band 1202 0.8762
Information: wavefunction orthogonal band 1208 0.8991
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165344771297E+04 -0.73873E+00 -0.13857E+00 2420 0.850E-01 0.617E-01
RMM: 2 -0.165348434498E+04 -0.36632E-01 -0.36666E-01 2912 0.316E-01 0.412E-01
RMM: 3 -0.165439230476E+04 -0.90796E+00 -0.91730E-02 2541 0.163E-01 0.534E+00
RMM: 4 -0.165353340071E+04 0.85890E+00 -0.39447E-02 2447 0.121E-01 0.871E-01
RMM: 5 -0.165352952795E+04 0.38728E-02 -0.15583E-02 2556 0.720E-02 0.102E+00
RMM: 6 -0.165349178937E+04 0.37739E-01 -0.80137E-03 2475 0.487E-02 0.460E-01
RMM: 7 -0.165348825102E+04 0.35384E-02 -0.36741E-03 2477 0.363E-02 0.305E-01
RMM: 8 -0.165348776132E+04 0.48969E-03 -0.16170E-03 2451 0.249E-02 0.238E-01
RMM: 9 -0.165349130183E+04 -0.35405E-02 -0.20358E-03 2613 0.222E-02 0.263E-01
RMM: 10 -0.165348702229E+04 0.42795E-02 -0.17721E-03 2635 0.200E-02 0.165E-01
RMM: 11 -0.165348593205E+04 0.10902E-02 -0.57430E-04 2472 0.153E-02 0.101E-01
RMM: 12 -0.165348582018E+04 0.11187E-03 -0.17118E-04 2298 0.855E-03 0.605E-02
RMM: 13 -0.165348577029E+04 0.49890E-04 -0.50357E-05 1860 0.463E-03 0.227E-02
RMM: 14 -0.165348576582E+04 0.44652E-05 -0.17367E-05 1473 0.245E-03
4607 T= 1519. E= -.14737120E+04 F= -.16534858E+04 E0= -.16534909E+04 EK= 0.56353E+02 SP= 0.12E+03 SK= 0.16E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165402423508E+04 -0.53846E+00 -0.14801E+00 2420 0.880E-01 0.674E-01
RMM: 2 -0.165407187254E+04 -0.47637E-01 -0.39099E-01 2913 0.327E-01 0.621E-01
RMM: 3 -0.165487857894E+04 -0.80671E+00 -0.91796E-02 2560 0.162E-01 0.532E+00
RMM: 4 -0.165426001061E+04 0.61857E+00 -0.50382E-02 2468 0.128E-01 0.161E+00
RMM: 5 -0.165414903441E+04 0.11098E+00 -0.22946E-02 2507 0.864E-02 0.150E+00
RMM: 6 -0.165406795538E+04 0.81079E-01 -0.12466E-02 2491 0.625E-02 0.400E-01
RMM: 7 -0.165406832263E+04 -0.36725E-03 -0.61020E-03 2528 0.439E-02 0.331E-01
RMM: 8 -0.165407131572E+04 -0.29931E-02 -0.29779E-03 2506 0.299E-02 0.353E-01
RMM: 9 -0.165406738309E+04 0.39326E-02 -0.17046E-03 2495 0.224E-02 0.244E-01
RMM: 10 -0.165406559441E+04 0.17887E-02 -0.11732E-03 2504 0.212E-02 0.164E-01
RMM: 11 -0.165406542938E+04 0.16503E-03 -0.63030E-04 2471 0.164E-02 0.111E-01
RMM: 12 -0.165406516850E+04 0.26088E-03 -0.21916E-04 2401 0.930E-03 0.559E-02
RMM: 13 -0.165406503651E+04 0.13199E-03 -0.66906E-05 2083 0.501E-03 0.326E-02
RMM: 14 -0.165406502523E+04 0.11284E-04 -0.24485E-05 1580 0.290E-03 0.204E-02
RMM: 15 -0.165406502241E+04 0.28173E-05 -0.10859E-05 1380 0.202E-03
4608 T= 1552. E= -.14737373E+04 F= -.16540650E+04 E0= -.16540808E+04 EK= 0.57585E+02 SP= 0.12E+03 SK= 0.15E+00
Information: wavefunction orthogonal band 1210 0.8982
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165416061937E+04 -0.95594E-01 -0.15743E+00 2421 0.901E-01 0.669E-01
RMM: 2 -0.165425051007E+04 -0.89891E-01 -0.42686E-01 2917 0.339E-01 0.986E-01
RMM: 3 -0.165441294940E+04 -0.16244E+00 -0.73193E-02 2539 0.152E-01 0.206E+00
RMM: 4 -0.165439300346E+04 0.19946E-01 -0.30304E-02 2477 0.104E-01 0.267E+00
RMM: 5 -0.165422099712E+04 0.17201E+00 -0.11906E-02 2519 0.656E-02 0.635E-01
RMM: 6 -0.165421400864E+04 0.69885E-02 -0.75981E-03 2548 0.481E-02 0.422E-01
RMM: 7 -0.165420699170E+04 0.70169E-02 -0.31748E-03 2486 0.319E-02 0.270E-01
RMM: 8 -0.165420701770E+04 -0.25998E-04 -0.19205E-03 2487 0.255E-02 0.223E-01
RMM: 9 -0.165421116367E+04 -0.41460E-02 -0.24719E-03 2663 0.248E-02 0.362E-01
RMM: 10 -0.165420669712E+04 0.44665E-02 -0.18530E-03 2625 0.223E-02 0.201E-01
RMM: 11 -0.165420527419E+04 0.14229E-02 -0.59817E-04 2467 0.154E-02 0.743E-02
RMM: 12 -0.165420515701E+04 0.11718E-03 -0.15435E-04 2325 0.796E-03 0.470E-02
RMM: 13 -0.165420507540E+04 0.81616E-04 -0.49631E-05 1857 0.403E-03 0.253E-02
RMM: 14 -0.165420506812E+04 0.72809E-05 -0.15226E-05 1431 0.245E-03
4609 T= 1573. E= -.14737524E+04 F= -.16542051E+04 E0= -.16542288E+04 EK= 0.58350E+02 SP= 0.12E+03 SK= 0.12E+00
Information: wavefunction orthogonal band 1208 0.8847
Information: wavefunction orthogonal band 1209 0.8278
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165368569961E+04 0.51938E+00 -0.15466E+00 2421 0.911E-01 0.709E-01
RMM: 2 -0.165378702243E+04 -0.10132E+00 -0.39959E-01 2901 0.337E-01 0.107E+00
RMM: 3 -0.165396080725E+04 -0.17378E+00 -0.76458E-02 2537 0.153E-01 0.215E+00
RMM: 4 -0.165378240576E+04 0.17840E+00 -0.28711E-02 2459 0.103E-01 0.124E+00
RMM: 5 -0.165378235039E+04 0.55372E-04 -0.11951E-02 2607 0.599E-02 0.133E+00
RMM: 6 -0.165373152896E+04 0.50821E-01 -0.73669E-03 2490 0.467E-02 0.439E-01
RMM: 7 -0.165372837066E+04 0.31583E-02 -0.30238E-03 2447 0.352E-02 0.324E-01
RMM: 8 -0.165372788599E+04 0.48467E-03 -0.16172E-03 2461 0.255E-02 0.216E-01
RMM: 9 -0.165373549827E+04 -0.76123E-02 -0.25221E-03 2669 0.247E-02 0.363E-01
RMM: 10 -0.165372743148E+04 0.80668E-02 -0.16894E-03 2608 0.214E-02 0.145E-01
RMM: 11 -0.165372710721E+04 0.32426E-03 -0.53730E-04 2456 0.147E-02 0.842E-02
RMM: 12 -0.165372691200E+04 0.19521E-03 -0.17608E-04 2308 0.839E-03 0.490E-02
RMM: 13 -0.165372684842E+04 0.63582E-04 -0.47380E-05 1861 0.437E-03 0.234E-02
RMM: 14 -0.165372683839E+04 0.10027E-04 -0.21316E-05 1516 0.262E-03 0.166E-02
RMM: 15 -0.165372683510E+04 0.32876E-05 -0.86780E-06 1380 0.183E-03
4610 T= 1576. E= -.14737489E+04 F= -.16537268E+04 E0= -.16537508E+04 EK= 0.58450E+02 SP= 0.12E+03 SK= 0.96E-01
Information: wavefunction orthogonal band 1205 0.8946
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165257459093E+04 0.11522E+01 -0.15943E+00 2420 0.931E-01 0.690E-01
RMM: 2 -0.165284033212E+04 -0.26574E+00 -0.40455E-01 2865 0.347E-01 0.276E+00
RMM: 3 -0.165269517817E+04 0.14515E+00 -0.73194E-02 2549 0.154E-01 0.167E+00
RMM: 4 -0.165355845457E+04 -0.86328E+00 -0.80790E-02 2551 0.134E-01 0.427E+00
RMM: 5 -0.165263635700E+04 0.92210E+00 -0.44723E-02 2524 0.116E-01 0.868E-01
RMM: 6 -0.165262304365E+04 0.13313E-01 -0.12377E-02 2511 0.661E-02 0.501E-01
RMM: 7 -0.165261884906E+04 0.41946E-02 -0.59255E-03 2541 0.418E-02 0.368E-01
RMM: 8 -0.165261972382E+04 -0.87476E-03 -0.32469E-03 2487 0.315E-02 0.310E-01
RMM: 9 -0.165261793847E+04 0.17854E-02 -0.21415E-03 2528 0.237E-02 0.241E-01
RMM: 10 -0.165261555719E+04 0.23813E-02 -0.13035E-03 2504 0.216E-02 0.177E-01
RMM: 11 -0.165261500179E+04 0.55540E-03 -0.54356E-04 2454 0.153E-02 0.102E-01
RMM: 12 -0.165261478341E+04 0.21838E-03 -0.19088E-04 2315 0.909E-03 0.572E-02
RMM: 13 -0.165261473616E+04 0.47254E-04 -0.65185E-05 2064 0.519E-03 0.256E-02
RMM: 14 -0.165261472644E+04 0.97169E-05 -0.26826E-05 1578 0.297E-03
4611 T= 1560. E= -.14737296E+04 F= -.16526147E+04 E0= -.16526301E+04 EK= 0.57858E+02 SP= 0.12E+03 SK= 0.74E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165102607513E+04 0.15887E+01 -0.16771E+00 2421 0.955E-01 0.691E-01
RMM: 2 -0.165115809418E+04 -0.13202E+00 -0.41800E-01 2888 0.354E-01 0.186E+00
RMM: 3 -0.165121903980E+04 -0.60946E-01 -0.69251E-02 2573 0.149E-01 0.228E+00
RMM: 4 -0.165112359449E+04 0.95445E-01 -0.30750E-02 2514 0.102E-01 0.135E+00
RMM: 5 -0.165111851957E+04 0.50749E-02 -0.13198E-02 2486 0.676E-02 0.928E-01
RMM: 6 -0.165108082179E+04 0.37698E-01 -0.67746E-03 2570 0.423E-02 0.502E-01
RMM: 7 -0.165107168569E+04 0.91361E-02 -0.38176E-03 2488 0.364E-02 0.343E-01
RMM: 8 -0.165107036493E+04 0.13208E-02 -0.22590E-03 2486 0.291E-02 0.218E-01
RMM: 9 -0.165107813783E+04 -0.77729E-02 -0.25860E-03 2624 0.257E-02 0.349E-01
RMM: 10 -0.165106990535E+04 0.82325E-02 -0.15304E-03 2569 0.201E-02 0.159E-01
RMM: 11 -0.165106944716E+04 0.45819E-03 -0.54684E-04 2465 0.147E-02 0.969E-02
RMM: 12 -0.165106921181E+04 0.23534E-03 -0.15374E-04 2304 0.803E-03 0.446E-02
RMM: 13 -0.165106917432E+04 0.37493E-04 -0.53884E-05 1882 0.427E-03 0.254E-02
RMM: 14 -0.165106916575E+04 0.85747E-05 -0.17803E-05 1459 0.260E-03
4612 T= 1531. E= -.14736988E+04 F= -.16510692E+04 E0= -.16510717E+04 EK= 0.56781E+02 SP= 0.12E+03 SK= 0.61E-01
Information: wavefunction orthogonal band 1210 0.8993
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164943198070E+04 0.16372E+01 -0.17322E+00 2422 0.974E-01 0.693E-01
RMM: 2 -0.164950553928E+04 -0.73559E-01 -0.41576E-01 2888 0.355E-01 0.814E-01
RMM: 3 -0.164982568420E+04 -0.32014E+00 -0.81357E-02 2580 0.156E-01 0.266E+00
RMM: 4 -0.164968938998E+04 0.13629E+00 -0.50846E-02 2473 0.128E-01 0.277E+00
RMM: 5 -0.164962405170E+04 0.65338E-01 -0.24230E-02 2509 0.886E-02 0.210E+00
RMM: 6 -0.164947799451E+04 0.14606E+00 -0.13504E-02 2498 0.681E-02 0.357E-01
RMM: 7 -0.164947970674E+04 -0.17122E-02 -0.53766E-03 2552 0.424E-02 0.323E-01
RMM: 8 -0.164947922989E+04 0.47685E-03 -0.36213E-03 2519 0.318E-02 0.303E-01
RMM: 9 -0.164948370137E+04 -0.44715E-02 -0.31997E-03 2609 0.278E-02 0.357E-01
RMM: 10 -0.164947670141E+04 0.70000E-02 -0.22207E-03 2586 0.244E-02 0.185E-01
RMM: 11 -0.164947546390E+04 0.12375E-02 -0.74742E-04 2458 0.178E-02 0.109E-01
RMM: 12 -0.164947535183E+04 0.11207E-03 -0.23080E-04 2319 0.101E-02 0.603E-02
RMM: 13 -0.164947530729E+04 0.44548E-04 -0.64579E-05 2086 0.548E-03 0.262E-02
RMM: 14 -0.164947530510E+04 0.21833E-05 -0.27424E-05 1600 0.303E-03
4613 T= 1500. E= -.14736563E+04 F= -.16494753E+04 E0= -.16494652E+04 EK= 0.55630E+02 SP= 0.12E+03 SK= 0.57E-01
Information: wavefunction orthogonal band 1202 0.8765
Information: wavefunction orthogonal band 1206 0.8828
Information: wavefunction orthogonal band 1209 0.8722
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164828545233E+04 0.11899E+01 -0.16636E+00 2421 0.966E-01 0.689E-01
RMM: 2 -0.164835383114E+04 -0.68379E-01 -0.37941E-01 2871 0.345E-01 0.864E-01
RMM: 3 -0.164868591942E+04 -0.33209E+00 -0.80682E-02 2549 0.156E-01 0.280E+00
RMM: 4 -0.164854058898E+04 0.14533E+00 -0.38219E-02 2463 0.116E-01 0.236E+00
RMM: 5 -0.164834958005E+04 0.19101E+00 -0.14903E-02 2531 0.717E-02 0.119E+00
RMM: 6 -0.164833106505E+04 0.18515E-01 -0.89496E-03 2495 0.558E-02 0.405E-01
RMM: 7 -0.164833190992E+04 -0.84487E-03 -0.51367E-03 2556 0.374E-02 0.390E-01
RMM: 8 -0.164833075676E+04 0.11532E-02 -0.32980E-03 2531 0.309E-02 0.348E-01
RMM: 9 -0.164833025407E+04 0.50270E-03 -0.29409E-03 2602 0.265E-02 0.324E-01
RMM: 10 -0.164832574832E+04 0.45057E-02 -0.15934E-03 2511 0.239E-02 0.173E-01
RMM: 11 -0.164832531421E+04 0.43411E-03 -0.68216E-04 2465 0.171E-02 0.101E-01
RMM: 12 -0.164832514203E+04 0.17219E-03 -0.19838E-04 2333 0.951E-03 0.510E-02
RMM: 13 -0.164832508360E+04 0.58427E-04 -0.56197E-05 1991 0.491E-03 0.262E-02
RMM: 14 -0.164832507633E+04 0.72733E-05 -0.21278E-05 1519 0.276E-03
4614 T= 1480. E= -.14736266E+04 F= -.16483251E+04 E0= -.16483068E+04 EK= 0.54903E+02 SP= 0.12E+03 SK= 0.60E-01
Information: wavefunction orthogonal band 1208 0.8830
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164795988599E+04 0.36520E+00 -0.15783E+00 2422 0.937E-01 0.709E-01
RMM: 2 -0.164803313312E+04 -0.73247E-01 -0.36749E-01 2881 0.334E-01 0.107E+00
RMM: 3 -0.164834977016E+04 -0.31664E+00 -0.76746E-02 2553 0.153E-01 0.323E+00
RMM: 4 -0.164866039299E+04 -0.31062E+00 -0.63811E-02 2561 0.128E-01 0.343E+00
RMM: 5 -0.164809599786E+04 0.56440E+00 -0.35825E-02 2507 0.104E-01 0.184E+00
RMM: 6 -0.164800231627E+04 0.93682E-01 -0.17885E-02 2517 0.770E-02 0.407E-01
RMM: 7 -0.164800409006E+04 -0.17738E-02 -0.78097E-03 2539 0.492E-02 0.435E-01
RMM: 8 -0.164800921253E+04 -0.51225E-02 -0.51559E-03 2533 0.376E-02 0.463E-01
RMM: 9 -0.164800148744E+04 0.77251E-02 -0.31861E-03 2526 0.306E-02 0.309E-01
RMM: 10 -0.164799931613E+04 0.21713E-02 -0.17027E-03 2508 0.239E-02 0.192E-01
RMM: 11 -0.164799842850E+04 0.88763E-03 -0.61830E-04 2448 0.166E-02 0.971E-02
RMM: 12 -0.164799829985E+04 0.12864E-03 -0.19107E-04 2341 0.913E-03 0.561E-02
RMM: 13 -0.164799823861E+04 0.61241E-04 -0.66674E-05 2049 0.493E-03 0.259E-02
RMM: 14 -0.164799822934E+04 0.92679E-05 -0.24860E-05 1562 0.294E-03
4615 T= 1482. E= -.14736290E+04 F= -.16479982E+04 E0= -.16479778E+04 EK= 0.54984E+02 SP= 0.12E+03 SK= 0.65E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164849578650E+04 -0.49755E+00 -0.15453E+00 2422 0.914E-01 0.667E-01
RMM: 2 -0.164857743508E+04 -0.81649E-01 -0.37664E-01 2902 0.332E-01 0.128E+00
RMM: 3 -0.164872230722E+04 -0.14487E+00 -0.61417E-02 2594 0.140E-01 0.252E+00
RMM: 4 -0.164874458833E+04 -0.22281E-01 -0.39740E-02 2575 0.103E-01 0.172E+00
RMM: 5 -0.164859607599E+04 0.14851E+00 -0.18220E-02 2502 0.744E-02 0.127E+00
RMM: 6 -0.164854072968E+04 0.55346E-01 -0.13229E-02 2539 0.612E-02 0.532E-01
RMM: 7 -0.164853748151E+04 0.32482E-02 -0.54101E-03 2496 0.427E-02 0.333E-01
RMM: 8 -0.164853597347E+04 0.15080E-02 -0.21750E-03 2447 0.298E-02 0.248E-01
RMM: 9 -0.164854291525E+04 -0.69418E-02 -0.24313E-03 2600 0.269E-02 0.352E-01
RMM: 10 -0.164853675725E+04 0.61580E-02 -0.20536E-03 2607 0.229E-02 0.241E-01
RMM: 11 -0.164853493975E+04 0.18175E-02 -0.68494E-04 2455 0.171E-02 0.900E-02
RMM: 12 -0.164853478950E+04 0.15025E-03 -0.19208E-04 2328 0.914E-03 0.478E-02
RMM: 13 -0.164853475283E+04 0.36673E-04 -0.57598E-05 1961 0.477E-03 0.273E-02
RMM: 14 -0.164853474123E+04 0.11600E-04 -0.22129E-05 1542 0.275E-03 0.138E-02
RMM: 15 -0.164853473855E+04 0.26820E-05 -0.78730E-06 1376 0.174E-03
4616 T= 1508. E= -.14736442E+04 F= -.16485347E+04 E0= -.16485186E+04 EK= 0.55935E+02 SP= 0.12E+03 SK= 0.67E-01
Information: wavefunction orthogonal band 1202 0.8995
Information: wavefunction orthogonal band 1207 0.8754
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164966602605E+04 -0.11313E+01 -0.15445E+00 2421 0.913E-01 0.662E-01
RMM: 2 -0.164970253340E+04 -0.36507E-01 -0.36888E-01 2907 0.329E-01 0.449E-01
RMM: 3 -0.165058222620E+04 -0.87969E+00 -0.94015E-02 2560 0.165E-01 0.498E+00
RMM: 4 -0.164980120469E+04 0.78102E+00 -0.44230E-02 2455 0.125E-01 0.154E+00
RMM: 5 -0.164975752773E+04 0.43677E-01 -0.20165E-02 2559 0.817E-02 0.127E+00
RMM: 6 -0.164971570694E+04 0.41821E-01 -0.11428E-02 2503 0.588E-02 0.555E-01
RMM: 7 -0.164970869809E+04 0.70089E-02 -0.52445E-03 2468 0.440E-02 0.427E-01
RMM: 8 -0.164970693257E+04 0.17655E-02 -0.23608E-03 2465 0.299E-02 0.266E-01
RMM: 9 -0.164971078236E+04 -0.38498E-02 -0.24645E-03 2578 0.268E-02 0.333E-01
RMM: 10 -0.164970732684E+04 0.34555E-02 -0.21669E-03 2625 0.225E-02 0.227E-01
RMM: 11 -0.164970462673E+04 0.27001E-02 -0.97662E-04 2533 0.171E-02 0.109E-01
RMM: 12 -0.164970430121E+04 0.32552E-03 -0.25204E-04 2353 0.105E-02 0.474E-02
RMM: 13 -0.164970427094E+04 0.30274E-04 -0.65179E-05 2024 0.500E-03 0.264E-02
RMM: 14 -0.164970425451E+04 0.16430E-04 -0.28053E-05 1620 0.272E-03 0.156E-02
RMM: 15 -0.164970424947E+04 0.50384E-05 -0.81783E-06 1378 0.173E-03
4617 T= 1550. E= -.14736795E+04 F= -.16497042E+04 E0= -.16496966E+04 EK= 0.57502E+02 SP= 0.12E+03 SK= 0.59E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165103172434E+04 -0.13275E+01 -0.16237E+00 2421 0.945E-01 0.718E-01
RMM: 2 -0.165108020919E+04 -0.48485E-01 -0.38144E-01 2905 0.336E-01 0.691E-01
RMM: 3 -0.165184874064E+04 -0.76853E+00 -0.91297E-02 2583 0.162E-01 0.492E+00
RMM: 4 -0.165131630558E+04 0.53244E+00 -0.50338E-02 2467 0.131E-01 0.249E+00
RMM: 5 -0.165110772824E+04 0.20858E+00 -0.22584E-02 2492 0.899E-02 0.104E+00
RMM: 6 -0.165108920590E+04 0.18522E-01 -0.12487E-02 2527 0.630E-02 0.568E-01
RMM: 7 -0.165107584114E+04 0.13365E-01 -0.55362E-03 2488 0.426E-02 0.414E-01
RMM: 8 -0.165107263491E+04 0.32062E-02 -0.23874E-03 2449 0.307E-02 0.269E-01
RMM: 9 -0.165107728359E+04 -0.46487E-02 -0.27436E-03 2597 0.283E-02 0.370E-01
RMM: 10 -0.165107329462E+04 0.39890E-02 -0.22272E-03 2616 0.240E-02 0.230E-01
RMM: 11 -0.165107158022E+04 0.17144E-02 -0.87993E-04 2491 0.180E-02 0.100E-01
RMM: 12 -0.165107130255E+04 0.27767E-03 -0.22663E-04 2359 0.100E-02 0.473E-02
RMM: 13 -0.165107124555E+04 0.56993E-04 -0.71892E-05 2121 0.494E-03 0.246E-02
RMM: 14 -0.165107123518E+04 0.10377E-04 -0.24202E-05 1565 0.281E-03 0.178E-02
RMM: 15 -0.165107122881E+04 0.63715E-05 -0.96540E-06 1380 0.189E-03
4618 T= 1596. E= -.14737207E+04 F= -.16510712E+04 E0= -.16510719E+04 EK= 0.59224E+02 SP= 0.12E+03 SK= 0.41E-01
Information: wavefunction orthogonal band 1209 0.8948
Information: wavefunction orthogonal band 1210 0.8783
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165212638184E+04 -0.10551E+01 -0.16563E+00 2420 0.962E-01 0.743E-01
RMM: 2 -0.165221131114E+04 -0.84929E-01 -0.38734E-01 2884 0.339E-01 0.119E+00
RMM: 3 -0.165250104405E+04 -0.28973E+00 -0.75104E-02 2587 0.152E-01 0.332E+00
RMM: 4 -0.165278917325E+04 -0.28813E+00 -0.66429E-02 2512 0.137E-01 0.381E+00
RMM: 5 -0.165218682078E+04 0.60235E+00 -0.33623E-02 2488 0.106E-01 0.767E-01
RMM: 6 -0.165218296417E+04 0.38566E-02 -0.11951E-02 2504 0.656E-02 0.539E-01
RMM: 7 -0.165217035952E+04 0.12605E-01 -0.52819E-03 2499 0.407E-02 0.395E-01
RMM: 8 -0.165216751098E+04 0.28485E-02 -0.23121E-03 2466 0.292E-02 0.229E-01
RMM: 9 -0.165216937126E+04 -0.18603E-02 -0.21203E-03 2540 0.262E-02 0.273E-01
RMM: 10 -0.165217023382E+04 -0.86256E-03 -0.19986E-03 2624 0.223E-02 0.294E-01
RMM: 11 -0.165216661630E+04 0.36175E-02 -0.89300E-04 2497 0.180E-02 0.873E-02
RMM: 12 -0.165216653569E+04 0.80617E-04 -0.25296E-04 2375 0.102E-02 0.526E-02
RMM: 13 -0.165216646622E+04 0.69461E-04 -0.77918E-05 2153 0.541E-03 0.245E-02
RMM: 14 -0.165216645722E+04 0.90026E-05 -0.34731E-05 1662 0.306E-03
4619 T= 1634. E= -.14737454E+04 F= -.16521665E+04 E0= -.16521718E+04 EK= 0.60606E+02 SP= 0.12E+03 SK= 0.19E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165266635131E+04 -0.49989E+00 -0.17443E+00 2420 0.985E-01 0.781E-01
RMM: 2 -0.165272990050E+04 -0.63549E-01 -0.40891E-01 2888 0.350E-01 0.101E+00
RMM: 3 -0.165338649638E+04 -0.65660E+00 -0.10011E-01 2541 0.174E-01 0.466E+00
RMM: 4 -0.165337942132E+04 0.70751E-02 -0.79552E-02 2559 0.144E-01 0.357E+00
RMM: 5 -0.165281002677E+04 0.56939E+00 -0.42072E-02 2518 0.114E-01 0.144E+00
RMM: 6 -0.165271515765E+04 0.94869E-01 -0.17080E-02 2500 0.753E-02 0.443E-01
RMM: 7 -0.165271133151E+04 0.38261E-02 -0.73671E-03 2553 0.470E-02 0.341E-01
RMM: 8 -0.165270948388E+04 0.18476E-02 -0.25580E-03 2433 0.314E-02 0.204E-01
RMM: 9 -0.165271263858E+04 -0.31547E-02 -0.21550E-03 2527 0.258E-02 0.333E-01
RMM: 10 -0.165271153379E+04 0.11048E-02 -0.19698E-03 2619 0.226E-02 0.238E-01
RMM: 11 -0.165270917880E+04 0.23550E-02 -0.93299E-04 2521 0.173E-02 0.113E-01
RMM: 12 -0.165270881980E+04 0.35900E-03 -0.26686E-04 2351 0.108E-02 0.531E-02
RMM: 13 -0.165270879210E+04 0.27701E-04 -0.79066E-05 2175 0.557E-03 0.364E-02
RMM: 14 -0.165270878230E+04 0.97966E-05 -0.32083E-05 1655 0.335E-03
4620 T= 1653. E= -.14737515E+04 F= -.16527088E+04 E0= -.16527139E+04 EK= 0.61326E+02 SP= 0.12E+03 SK= 0.35E-02
Information: wavefunction orthogonal band 1208 0.8861
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165260631710E+04 0.10248E+00 -0.17745E+00 2420 0.996E-01 0.763E-01
RMM: 2 -0.165266671890E+04 -0.60402E-01 -0.42854E-01 2893 0.354E-01 0.822E-01
RMM: 3 -0.165336635862E+04 -0.69964E+00 -0.10610E-01 2536 0.178E-01 0.443E+00
RMM: 4 -0.165343479816E+04 -0.68440E-01 -0.74773E-02 2508 0.148E-01 0.466E+00
RMM: 5 -0.165267218083E+04 0.76262E+00 -0.32206E-02 2492 0.109E-01 0.747E-01
RMM: 6 -0.165266418728E+04 0.79935E-02 -0.13908E-02 2518 0.689E-02 0.528E-01
RMM: 7 -0.165265590284E+04 0.82844E-02 -0.64465E-03 2492 0.451E-02 0.409E-01
RMM: 8 -0.165266021601E+04 -0.43132E-02 -0.39816E-03 2551 0.328E-02 0.420E-01
RMM: 9 -0.165265320209E+04 0.70139E-02 -0.21848E-03 2507 0.253E-02 0.261E-01
RMM: 10 -0.165265174819E+04 0.14539E-02 -0.15215E-03 2520 0.238E-02 0.176E-01
RMM: 11 -0.165265146776E+04 0.28043E-03 -0.75033E-04 2456 0.181E-02 0.969E-02
RMM: 12 -0.165265127774E+04 0.19001E-03 -0.22691E-04 2352 0.101E-02 0.586E-02
RMM: 13 -0.165265125948E+04 0.18268E-04 -0.79799E-05 2204 0.543E-03 0.381E-02
RMM: 14 -0.165265122048E+04 0.39000E-04 -0.38213E-05 1709 0.347E-03 0.206E-02
RMM: 15 -0.165265121535E+04 0.51224E-05 -0.13886E-05 1398 0.231E-03
4621 T= 1653. E= -.14737400E+04 F= -.16526512E+04 E0= -.16526514E+04 EK= 0.61311E+02 SP= 0.12E+03 SK= 0.64E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165211190592E+04 0.53931E+00 -0.18380E+00 2421 0.100E+00 0.718E-01
RMM: 2 -0.165236237104E+04 -0.25047E+00 -0.48697E-01 2903 0.366E-01 0.266E+00
RMM: 3 -0.165223606885E+04 0.12630E+00 -0.75444E-02 2589 0.157E-01 0.168E+00
RMM: 4 -0.165269300145E+04 -0.45693E+00 -0.56786E-02 2578 0.119E-01 0.297E+00
RMM: 5 -0.165217595880E+04 0.51704E+00 -0.27401E-02 2494 0.918E-02 0.639E-01
RMM: 6 -0.165217032782E+04 0.56310E-02 -0.11813E-02 2572 0.578E-02 0.528E-01
RMM: 7 -0.165216844149E+04 0.18863E-02 -0.52534E-03 2490 0.418E-02 0.407E-01
RMM: 8 -0.165217054118E+04 -0.20997E-02 -0.38828E-03 2530 0.338E-02 0.396E-01
RMM: 9 -0.165216596656E+04 0.45746E-02 -0.28878E-03 2574 0.277E-02 0.305E-01
RMM: 10 -0.165216268178E+04 0.32848E-02 -0.15371E-03 2512 0.235E-02 0.143E-01
RMM: 11 -0.165216223699E+04 0.44478E-03 -0.45068E-04 2415 0.147E-02 0.635E-02
RMM: 12 -0.165216219861E+04 0.38378E-04 -0.13778E-04 2333 0.743E-03 0.498E-02
RMM: 13 -0.165216214956E+04 0.49050E-04 -0.47868E-05 1844 0.434E-03 0.244E-02
RMM: 14 -0.165216214512E+04 0.44456E-05 -0.20796E-05 1511 0.270E-03
4622 T= 1637. E= -.14737177E+04 F= -.16521621E+04 E0= -.16521558E+04 EK= 0.60722E+02 SP= 0.12E+03 SK= 0.11E-01
Information: wavefunction orthogonal band 1206 0.8929
Information: wavefunction orthogonal band 1210 0.8527
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165149023567E+04 0.67191E+00 -0.18294E+00 2421 0.991E-01 0.704E-01
RMM: 2 -0.165201164011E+04 -0.52140E+00 -0.50378E-01 2886 0.369E-01 0.405E+00
RMM: 3 -0.165157051908E+04 0.44112E+00 -0.85378E-02 2543 0.169E-01 0.118E+00
RMM: 4 -0.165179659212E+04 -0.22607E+00 -0.43992E-02 2571 0.116E-01 0.229E+00
RMM: 5 -0.165155146053E+04 0.24513E+00 -0.17921E-02 2474 0.756E-02 0.549E-01
RMM: 6 -0.165155321006E+04 -0.17495E-02 -0.98807E-03 2553 0.537E-02 0.517E-01
RMM: 7 -0.165154709256E+04 0.61175E-02 -0.55829E-03 2515 0.402E-02 0.460E-01
RMM: 8 -0.165154606987E+04 0.10227E-02 -0.35427E-03 2519 0.340E-02 0.376E-01
RMM: 9 -0.165154445083E+04 0.16190E-02 -0.27277E-03 2569 0.272E-02 0.320E-01
RMM: 10 -0.165154063773E+04 0.38131E-02 -0.13383E-03 2498 0.218E-02 0.121E-01
RMM: 11 -0.165154043790E+04 0.19983E-03 -0.38820E-04 2409 0.131E-02 0.770E-02
RMM: 12 -0.165154030646E+04 0.13145E-03 -0.13810E-04 2318 0.714E-03 0.430E-02
RMM: 13 -0.165154025477E+04 0.51684E-04 -0.49436E-05 1852 0.402E-03 0.231E-02
RMM: 14 -0.165154024988E+04 0.48942E-05 -0.18592E-05 1470 0.258E-03
4623 T= 1614. E= -.14737028E+04 F= -.16515402E+04 E0= -.16515302E+04 EK= 0.59859E+02 SP= 0.12E+03 SK= 0.30E-01
Information: wavefunction orthogonal band 1199 0.8980
Information: wavefunction orthogonal band 1205 0.8757
Information: wavefunction orthogonal band 1208 0.8985
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165102070826E+04 0.51955E+00 -0.16983E+00 2421 0.965E-01 0.713E-01
RMM: 2 -0.165118520102E+04 -0.16449E+00 -0.44183E-01 2909 0.349E-01 0.201E+00
RMM: 3 -0.165118723877E+04 -0.20377E-02 -0.68039E-02 2586 0.148E-01 0.208E+00
RMM: 4 -0.165145260264E+04 -0.26536E+00 -0.48842E-02 2537 0.117E-01 0.288E+00
RMM: 5 -0.165108303090E+04 0.36957E+00 -0.20218E-02 2478 0.838E-02 0.596E-01
RMM: 6 -0.165107813899E+04 0.48919E-02 -0.10213E-02 2559 0.544E-02 0.478E-01
RMM: 7 -0.165107216325E+04 0.59757E-02 -0.56468E-03 2504 0.417E-02 0.431E-01
RMM: 8 -0.165106734950E+04 0.48137E-02 -0.23542E-03 2457 0.313E-02 0.224E-01
RMM: 9 -0.165107258930E+04 -0.52398E-02 -0.27402E-03 2604 0.267E-02 0.385E-01
RMM: 10 -0.165106732471E+04 0.52646E-02 -0.17590E-03 2577 0.221E-02 0.144E-01
RMM: 11 -0.165106658604E+04 0.73866E-03 -0.56110E-04 2468 0.140E-02 0.845E-02
RMM: 12 -0.165106631668E+04 0.26936E-03 -0.16425E-04 2308 0.808E-03 0.426E-02
RMM: 13 -0.165106626950E+04 0.47188E-04 -0.51240E-05 1862 0.437E-03 0.194E-02
RMM: 14 -0.165106626845E+04 0.10450E-05 -0.18601E-05 1482 0.256E-03
4624 T= 1591. E= -.14736875E+04 F= -.16510663E+04 E0= -.16510563E+04 EK= 0.59036E+02 SP= 0.12E+03 SK= 0.53E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165089733280E+04 0.16894E+00 -0.16312E+00 2420 0.946E-01 0.691E-01
RMM: 2 -0.165096213685E+04 -0.64804E-01 -0.40432E-01 2905 0.339E-01 0.957E-01
RMM: 3 -0.165141089809E+04 -0.44876E+00 -0.79713E-02 2578 0.155E-01 0.405E+00
RMM: 4 -0.165139828561E+04 0.12612E-01 -0.48481E-02 2492 0.123E-01 0.297E+00
RMM: 5 -0.165094627699E+04 0.45201E+00 -0.21245E-02 2475 0.890E-02 0.579E-01
RMM: 6 -0.165095074944E+04 -0.44725E-02 -0.10214E-02 2552 0.573E-02 0.560E-01
RMM: 7 -0.165094538595E+04 0.53635E-02 -0.48679E-03 2484 0.380E-02 0.420E-01
RMM: 8 -0.165094215624E+04 0.32297E-02 -0.25523E-03 2488 0.300E-02 0.281E-01
RMM: 9 -0.165094904941E+04 -0.68932E-02 -0.28326E-03 2615 0.260E-02 0.411E-01
RMM: 10 -0.165094042449E+04 0.86249E-02 -0.17893E-03 2563 0.240E-02 0.154E-01
RMM: 11 -0.165094010529E+04 0.31920E-03 -0.60438E-04 2451 0.160E-02 0.885E-02
RMM: 12 -0.165094002373E+04 0.81565E-04 -0.18935E-04 2325 0.908E-03 0.589E-02
RMM: 13 -0.165093991523E+04 0.10850E-03 -0.76063E-05 2157 0.484E-03 0.251E-02
RMM: 14 -0.165093990138E+04 0.13848E-04 -0.25057E-05 1582 0.292E-03 0.162E-02
RMM: 15 -0.165093989784E+04 0.35423E-05 -0.94874E-06 1378 0.194E-03
4625 T= 1576. E= -.14736674E+04 F= -.16509399E+04 E0= -.16509325E+04 EK= 0.58482E+02 SP= 0.12E+03 SK= 0.77E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165123590757E+04 -0.29601E+00 -0.16541E+00 2420 0.933E-01 0.681E-01
RMM: 2 -0.165134154761E+04 -0.10564E+00 -0.43065E-01 2908 0.342E-01 0.145E+00
RMM: 3 -0.165148628334E+04 -0.14474E+00 -0.69343E-02 2595 0.148E-01 0.273E+00
RMM: 4 -0.165136656976E+04 0.11971E+00 -0.26190E-02 2483 0.100E-01 0.121E+00
RMM: 5 -0.165130507733E+04 0.61492E-01 -0.10531E-02 2539 0.592E-02 0.905E-01
RMM: 6 -0.165128702978E+04 0.18048E-01 -0.66882E-03 2493 0.475E-02 0.462E-01
RMM: 7 -0.165128865865E+04 -0.16289E-02 -0.44321E-03 2554 0.344E-02 0.389E-01
RMM: 8 -0.165128268814E+04 0.59705E-02 -0.25597E-03 2519 0.281E-02 0.265E-01
RMM: 9 -0.165128574468E+04 -0.30565E-02 -0.24106E-03 2583 0.273E-02 0.375E-01
RMM: 10 -0.165128391578E+04 0.18289E-02 -0.22850E-03 2635 0.246E-02 0.255E-01
RMM: 11 -0.165128132161E+04 0.25942E-02 -0.90739E-04 2508 0.171E-02 0.125E-01
RMM: 12 -0.165128094979E+04 0.37182E-03 -0.23133E-04 2328 0.991E-03 0.560E-02
RMM: 13 -0.165128087958E+04 0.70212E-04 -0.61857E-05 2048 0.517E-03 0.199E-02
RMM: 14 -0.165128087689E+04 0.26914E-05 -0.24589E-05 1584 0.271E-03
4626 T= 1571. E= -.14736750E+04 F= -.16512809E+04 E0= -.16512767E+04 EK= 0.58296E+02 SP= 0.12E+03 SK= 0.10E+00
Information: wavefunction orthogonal band 1206 0.8913
Information: wavefunction orthogonal band 1210 0.8532
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165188792885E+04 -0.60705E+00 -0.15886E+00 2421 0.900E-01 0.678E-01
RMM: 2 -0.165193546244E+04 -0.47534E-01 -0.43758E-01 2936 0.337E-01 0.602E-01
RMM: 3 -0.165276522448E+04 -0.82976E+00 -0.10030E-01 2541 0.175E-01 0.518E+00
RMM: 4 -0.165208573036E+04 0.67949E+00 -0.51069E-02 2486 0.129E-01 0.195E+00
RMM: 5 -0.165204475577E+04 0.40975E-01 -0.23174E-02 2508 0.905E-02 0.139E+00
RMM: 6 -0.165194139954E+04 0.10336E+00 -0.10189E-02 2510 0.561E-02 0.428E-01
RMM: 7 -0.165193703261E+04 0.43669E-02 -0.55994E-03 2507 0.428E-02 0.364E-01
RMM: 8 -0.165194051155E+04 -0.34789E-02 -0.31904E-03 2500 0.314E-02 0.385E-01
RMM: 9 -0.165193539268E+04 0.51189E-02 -0.18924E-03 2517 0.235E-02 0.255E-01
RMM: 10 -0.165193470223E+04 0.69045E-03 -0.14695E-03 2540 0.223E-02 0.208E-01
RMM: 11 -0.165193382104E+04 0.88119E-03 -0.79201E-04 2496 0.177E-02 0.100E-01
RMM: 12 -0.165193363797E+04 0.18307E-03 -0.28657E-04 2428 0.109E-02 0.695E-02
RMM: 13 -0.165193350823E+04 0.12975E-03 -0.80956E-05 2222 0.600E-03 0.289E-02
RMM: 14 -0.165193349772E+04 0.10506E-04 -0.28421E-05 1613 0.315E-03 0.168E-02
RMM: 15 -0.165193349593E+04 0.17901E-05 -0.97617E-06 1379 0.197E-03
4627 T= 1572. E= -.14737095E+04 F= -.16519335E+04 E0= -.16519312E+04 EK= 0.58328E+02 SP= 0.12E+03 SK= 0.13E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165237922921E+04 -0.44573E+00 -0.15835E+00 2421 0.899E-01 0.698E-01
RMM: 2 -0.165248706105E+04 -0.10783E+00 -0.43867E-01 2911 0.340E-01 0.152E+00
RMM: 3 -0.165263476940E+04 -0.14771E+00 -0.70288E-02 2585 0.150E-01 0.263E+00
RMM: 4 -0.165290907743E+04 -0.27431E+00 -0.49325E-02 2515 0.118E-01 0.319E+00
RMM: 5 -0.165242986712E+04 0.47921E+00 -0.20951E-02 2485 0.857E-02 0.457E-01
RMM: 6 -0.165244282305E+04 -0.12956E-01 -0.10558E-02 2579 0.543E-02 0.521E-01
RMM: 7 -0.165242838404E+04 0.14439E-01 -0.51308E-03 2491 0.385E-02 0.385E-01
RMM: 8 -0.165242619162E+04 0.21924E-02 -0.24701E-03 2488 0.297E-02 0.249E-01
RMM: 9 -0.165242832904E+04 -0.21374E-02 -0.18576E-03 2530 0.240E-02 0.288E-01
RMM: 10 -0.165242687485E+04 0.14542E-02 -0.17192E-03 2606 0.209E-02 0.266E-01
RMM: 11 -0.165242472153E+04 0.21533E-02 -0.69613E-04 2468 0.168E-02 0.886E-02
RMM: 12 -0.165242459559E+04 0.12594E-03 -0.21641E-04 2343 0.954E-03 0.636E-02
RMM: 13 -0.165242453552E+04 0.60076E-04 -0.69533E-05 2089 0.539E-03 0.283E-02
RMM: 14 -0.165242452712E+04 0.83918E-05 -0.28307E-05 1602 0.309E-03
4628 T= 1567. E= -.14737397E+04 F= -.16524245E+04 E0= -.16524209E+04 EK= 0.58134E+02 SP= 0.12E+03 SK= 0.16E+00
Information: wavefunction orthogonal band 1204 0.8971
Information: wavefunction orthogonal band 1208 0.8872
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165226109939E+04 0.16344E+00 -0.15921E+00 2420 0.928E-01 0.711E-01
RMM: 2 -0.165233557717E+04 -0.74478E-01 -0.39385E-01 2874 0.341E-01 0.113E+00
RMM: 3 -0.165268679826E+04 -0.35122E+00 -0.81268E-02 2535 0.160E-01 0.331E+00
RMM: 4 -0.165297860951E+04 -0.29181E+00 -0.69222E-02 2545 0.133E-01 0.415E+00
RMM: 5 -0.165238291703E+04 0.59569E+00 -0.35792E-02 2522 0.106E-01 0.128E+00
RMM: 6 -0.165230764194E+04 0.75275E-01 -0.13434E-02 2507 0.677E-02 0.414E-01
RMM: 7 -0.165230815024E+04 -0.50829E-03 -0.79410E-03 2570 0.457E-02 0.394E-01
RMM: 8 -0.165231137137E+04 -0.32211E-02 -0.44703E-03 2523 0.349E-02 0.447E-01
RMM: 9 -0.165230370902E+04 0.76624E-02 -0.23523E-03 2499 0.271E-02 0.273E-01
RMM: 10 -0.165230228925E+04 0.14198E-02 -0.12461E-03 2467 0.226E-02 0.142E-01
RMM: 11 -0.165230225222E+04 0.37034E-04 -0.57563E-04 2434 0.161E-02 0.113E-01
RMM: 12 -0.165230202758E+04 0.22464E-03 -0.21852E-04 2359 0.101E-02 0.602E-02
RMM: 13 -0.165230196685E+04 0.60733E-04 -0.77042E-05 2227 0.554E-03 0.339E-02
RMM: 14 -0.165230194617E+04 0.20683E-04 -0.34687E-05 1674 0.334E-03 0.179E-02
RMM: 15 -0.165230194165E+04 0.45181E-05 -0.13728E-05 1399 0.225E-03
4629 T= 1545. E= -.14737336E+04 F= -.16523019E+04 E0= -.16522948E+04 EK= 0.57305E+02 SP= 0.12E+03 SK= 0.18E+00
Information: wavefunction orthogonal band 1210 0.8871
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165153798916E+04 0.76396E+00 -0.16937E+00 2421 0.958E-01 0.695E-01
RMM: 2 -0.165158802181E+04 -0.50033E-01 -0.39071E-01 2853 0.352E-01 0.649E-01
RMM: 3 -0.165232602877E+04 -0.73801E+00 -0.94363E-02 2582 0.165E-01 0.475E+00
RMM: 4 -0.165188620826E+04 0.43982E+00 -0.56305E-02 2471 0.136E-01 0.267E+00
RMM: 5 -0.165164328419E+04 0.24292E+00 -0.25636E-02 2497 0.952E-02 0.124E+00
RMM: 6 -0.165159125311E+04 0.52031E-01 -0.12880E-02 2536 0.617E-02 0.540E-01
RMM: 7 -0.165158213882E+04 0.91143E-02 -0.55188E-03 2478 0.441E-02 0.398E-01
RMM: 8 -0.165158054435E+04 0.15945E-02 -0.20234E-03 2426 0.294E-02 0.232E-01
RMM: 9 -0.165158150450E+04 -0.96016E-03 -0.18632E-03 2515 0.253E-02 0.258E-01
RMM: 10 -0.165158506393E+04 -0.35594E-02 -0.24910E-03 2688 0.245E-02 0.351E-01
RMM: 11 -0.165157979722E+04 0.52667E-02 -0.13298E-03 2578 0.195E-02 0.117E-01
RMM: 12 -0.165157942168E+04 0.37554E-03 -0.31471E-04 2401 0.114E-02 0.474E-02
RMM: 13 -0.165157937494E+04 0.46741E-04 -0.83546E-05 2177 0.545E-03 0.240E-02
RMM: 14 -0.165157936641E+04 0.85280E-05 -0.29502E-05 1627 0.287E-03
4630 T= 1506. E= -.14736961E+04 F= -.16515794E+04 E0= -.16515682E+04 EK= 0.55879E+02 SP= 0.12E+03 SK= 0.19E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165075247790E+04 0.82690E+00 -0.17404E+00 2421 0.972E-01 0.651E-01
RMM: 2 -0.165082191025E+04 -0.69432E-01 -0.41143E-01 2870 0.356E-01 0.993E-01
RMM: 3 -0.165107537100E+04 -0.25346E+00 -0.72032E-02 2616 0.150E-01 0.301E+00
RMM: 4 -0.165106486805E+04 0.10503E-01 -0.41031E-02 2485 0.115E-01 0.268E+00
RMM: 5 -0.165081868757E+04 0.24618E+00 -0.17577E-02 2483 0.807E-02 0.636E-01
RMM: 6 -0.165080716393E+04 0.11524E-01 -0.89289E-03 2527 0.527E-02 0.457E-01
RMM: 7 -0.165079795732E+04 0.92066E-02 -0.39658E-03 2476 0.367E-02 0.279E-01
RMM: 8 -0.165080083599E+04 -0.28787E-02 -0.31649E-03 2527 0.311E-02 0.398E-01
RMM: 9 -0.165080053365E+04 0.30233E-03 -0.25969E-03 2579 0.272E-02 0.291E-01
RMM: 10 -0.165079866461E+04 0.18690E-02 -0.21838E-03 2608 0.236E-02 0.223E-01
RMM: 11 -0.165079615572E+04 0.25089E-02 -0.82442E-04 2479 0.170E-02 0.675E-02
RMM: 12 -0.165079604532E+04 0.11040E-03 -0.17210E-04 2309 0.884E-03 0.339E-02
RMM: 13 -0.165079603232E+04 0.13005E-04 -0.56292E-05 1879 0.417E-03 0.213E-02
RMM: 14 -0.165079602777E+04 0.45507E-05 -0.16880E-05 1464 0.245E-03
4631 T= 1467. E= -.14736437E+04 F= -.16507960E+04 E0= -.16507819E+04 EK= 0.54421E+02 SP= 0.12E+03 SK= 0.19E+00
Information: wavefunction orthogonal band 1207 0.8964
Information: wavefunction orthogonal band 1209 0.8993
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165056317926E+04 0.23285E+00 -0.16214E+00 2420 0.940E-01 0.611E-01
RMM: 2 -0.165060586612E+04 -0.42687E-01 -0.40270E-01 2898 0.341E-01 0.536E-01
RMM: 3 -0.165126765761E+04 -0.66179E+00 -0.88859E-02 2556 0.165E-01 0.494E+00
RMM: 4 -0.165072825461E+04 0.53940E+00 -0.43932E-02 2505 0.119E-01 0.150E+00
RMM: 5 -0.165064822318E+04 0.80031E-01 -0.17504E-02 2476 0.827E-02 0.962E-01
RMM: 6 -0.165062369552E+04 0.24528E-01 -0.89372E-03 2588 0.478E-02 0.600E-01
RMM: 7 -0.165061054592E+04 0.13150E-01 -0.64840E-03 2532 0.440E-02 0.383E-01
RMM: 8 -0.165060944078E+04 0.11051E-02 -0.27909E-03 2475 0.313E-02 0.293E-01
RMM: 9 -0.165060896860E+04 0.47218E-03 -0.17973E-03 2511 0.224E-02 0.303E-01
RMM: 10 -0.165060645413E+04 0.25145E-02 -0.13195E-03 2523 0.220E-02 0.165E-01
RMM: 11 -0.165060627675E+04 0.17738E-03 -0.84243E-04 2525 0.172E-02 0.115E-01
RMM: 12 -0.165060573780E+04 0.53894E-03 -0.26314E-04 2437 0.101E-02 0.451E-02
RMM: 13 -0.165060566285E+04 0.74953E-04 -0.65264E-05 2064 0.502E-03 0.208E-02
RMM: 14 -0.165060565696E+04 0.58884E-05 -0.20372E-05 1516 0.266E-03
4632 T= 1444. E= -.14736354E+04 F= -.16506057E+04 E0= -.16505896E+04 EK= 0.53556E+02 SP= 0.12E+03 SK= 0.17E+00
Information: wavefunction orthogonal band 1208 0.8881
Information: wavefunction orthogonal band 1210 0.8751
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165103423623E+04 -0.42857E+00 -0.14244E+00 2420 0.872E-01 0.590E-01
RMM: 2 -0.165109119408E+04 -0.56958E-01 -0.37088E-01 2900 0.321E-01 0.787E-01
RMM: 3 -0.165138728266E+04 -0.29609E+00 -0.61467E-02 2592 0.138E-01 0.304E+00
RMM: 4 -0.165116618604E+04 0.22110E+00 -0.40677E-02 2504 0.110E-01 0.158E+00
RMM: 5 -0.165114265068E+04 0.23535E-01 -0.16822E-02 2477 0.779E-02 0.117E+00
RMM: 6 -0.165108609473E+04 0.56556E-01 -0.74822E-03 2527 0.463E-02 0.503E-01
RMM: 7 -0.165107561979E+04 0.10475E-01 -0.45760E-03 2513 0.377E-02 0.284E-01
RMM: 8 -0.165108153375E+04 -0.59140E-02 -0.33509E-03 2548 0.300E-02 0.422E-01
RMM: 9 -0.165107434039E+04 0.71934E-02 -0.19384E-03 2528 0.239E-02 0.213E-01
RMM: 10 -0.165107354086E+04 0.79954E-03 -0.10838E-03 2498 0.204E-02 0.111E-01
RMM: 11 -0.165107335192E+04 0.18894E-03 -0.44081E-04 2437 0.140E-02 0.769E-02
RMM: 12 -0.165107322842E+04 0.12350E-03 -0.13483E-04 2309 0.802E-03 0.352E-02
RMM: 13 -0.165107321161E+04 0.16809E-04 -0.43407E-05 1738 0.391E-03 0.179E-02
RMM: 14 -0.165107320888E+04 0.27297E-05 -0.13253E-05 1397 0.228E-03
4633 T= 1438. E= -.14736697E+04 F= -.16510732E+04 E0= -.16510561E+04 EK= 0.53363E+02 SP= 0.12E+03 SK= 0.14E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165168765974E+04 -0.61445E+00 -0.14615E+00 2421 0.881E-01 0.633E-01
RMM: 2 -0.165172473696E+04 -0.37077E-01 -0.36746E-01 2897 0.323E-01 0.395E-01
RMM: 3 -0.165207114276E+04 -0.34641E+00 -0.81703E-02 2555 0.155E-01 0.330E+00
RMM: 4 -0.165188829773E+04 0.18285E+00 -0.33402E-02 2488 0.105E-01 0.167E+00
RMM: 5 -0.165180754310E+04 0.80755E-01 -0.18570E-02 2552 0.735E-02 0.140E+00
RMM: 6 -0.165173279378E+04 0.74749E-01 -0.79421E-03 2486 0.503E-02 0.510E-01
RMM: 7 -0.165172848598E+04 0.43078E-02 -0.55565E-03 2544 0.408E-02 0.327E-01
RMM: 8 -0.165172730917E+04 0.11768E-02 -0.19126E-03 2443 0.271E-02 0.207E-01
RMM: 9 -0.165173392250E+04 -0.66133E-02 -0.28293E-03 2666 0.257E-02 0.412E-01
RMM: 10 -0.165172677137E+04 0.71511E-02 -0.18704E-03 2607 0.229E-02 0.151E-01
RMM: 11 -0.165172622151E+04 0.54987E-03 -0.60770E-04 2458 0.159E-02 0.769E-02
RMM: 12 -0.165172613292E+04 0.88585E-04 -0.17635E-04 2331 0.887E-03 0.393E-02
RMM: 13 -0.165172610849E+04 0.24429E-04 -0.62494E-05 1993 0.434E-03 0.214E-02
RMM: 14 -0.165172610189E+04 0.65973E-05 -0.17827E-05 1473 0.247E-03
4634 T= 1440. E= -.14736959E+04 F= -.16517261E+04 E0= -.16517103E+04 EK= 0.53418E+02 SP= 0.12E+03 SK= 0.12E+00
Information: wavefunction orthogonal band 1198 0.8900
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165215883908E+04 -0.43273E+00 -0.15621E+00 2421 0.913E-01 0.690E-01
RMM: 2 -0.165221650659E+04 -0.57668E-01 -0.36554E-01 2869 0.334E-01 0.860E-01
RMM: 3 -0.165263919039E+04 -0.42268E+00 -0.75660E-02 2563 0.152E-01 0.349E+00
RMM: 4 -0.165270778530E+04 -0.68595E-01 -0.52744E-02 2517 0.122E-01 0.328E+00
RMM: 5 -0.165220359366E+04 0.50419E+00 -0.22577E-02 2483 0.898E-02 0.555E-01
RMM: 6 -0.165221741074E+04 -0.13817E-01 -0.12764E-02 2553 0.603E-02 0.633E-01
RMM: 7 -0.165219955468E+04 0.17856E-01 -0.51831E-03 2468 0.415E-02 0.315E-01
RMM: 8 -0.165219835474E+04 0.11999E-02 -0.24873E-03 2483 0.298E-02 0.211E-01
RMM: 9 -0.165220169936E+04 -0.33446E-02 -0.21185E-03 2562 0.239E-02 0.305E-01
RMM: 10 -0.165219858543E+04 0.31139E-02 -0.17470E-03 2592 0.212E-02 0.215E-01
RMM: 11 -0.165219728723E+04 0.12982E-02 -0.73139E-04 2488 0.165E-02 0.963E-02
RMM: 12 -0.165219706749E+04 0.21973E-03 -0.21535E-04 2356 0.916E-03 0.514E-02
RMM: 13 -0.165219698901E+04 0.78487E-04 -0.68474E-05 2118 0.503E-03 0.326E-02
RMM: 14 -0.165219695792E+04 0.31089E-04 -0.24781E-05 1590 0.301E-03 0.142E-02
RMM: 15 -0.165219695634E+04 0.15794E-05 -0.89535E-06 1378 0.188E-03
4635 T= 1439. E= -.14736916E+04 F= -.16521970E+04 E0= -.16521852E+04 EK= 0.53374E+02 SP= 0.13E+03 SK= 0.96E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165249244568E+04 -0.29549E+00 -0.16037E+00 2422 0.915E-01 0.677E-01
RMM: 2 -0.165255432070E+04 -0.61875E-01 -0.39069E-01 2881 0.342E-01 0.955E-01
RMM: 3 -0.165291264332E+04 -0.35832E+00 -0.73630E-02 2558 0.152E-01 0.324E+00
RMM: 4 -0.165291304791E+04 -0.40459E-03 -0.52650E-02 2549 0.119E-01 0.265E+00
RMM: 5 -0.165257710221E+04 0.33595E+00 -0.23834E-02 2494 0.882E-02 0.109E+00
RMM: 6 -0.165254323238E+04 0.33870E-01 -0.12589E-02 2520 0.628E-02 0.482E-01
RMM: 7 -0.165253678140E+04 0.64510E-02 -0.55872E-03 2496 0.425E-02 0.353E-01
RMM: 8 -0.165253614782E+04 0.63359E-03 -0.24937E-03 2456 0.301E-02 0.317E-01
RMM: 9 -0.165253712964E+04 -0.98182E-03 -0.20507E-03 2540 0.248E-02 0.285E-01
RMM: 10 -0.165253629511E+04 0.83453E-03 -0.21537E-03 2626 0.229E-02 0.225E-01
RMM: 11 -0.165253390450E+04 0.23906E-02 -0.10250E-03 2518 0.182E-02 0.930E-02
RMM: 12 -0.165253364111E+04 0.26339E-03 -0.26049E-04 2419 0.102E-02 0.561E-02
RMM: 13 -0.165253353267E+04 0.10845E-03 -0.76317E-05 2154 0.552E-03 0.281E-02
RMM: 14 -0.165253351614E+04 0.16523E-04 -0.27396E-05 1605 0.305E-03 0.165E-02
RMM: 15 -0.165253351279E+04 0.33572E-05 -0.92487E-06 1380 0.189E-03
4636 T= 1436. E= -.14736772E+04 F= -.16525335E+04 E0= -.16525259E+04 EK= 0.53261E+02 SP= 0.13E+03 SK= 0.75E-01
Information: wavefunction orthogonal band 1209 0.8643
Information: wavefunction orthogonal band 1210 0.8971
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165290625427E+04 -0.37274E+00 -0.15559E+00 2422 0.899E-01 0.613E-01
RMM: 2 -0.165296927363E+04 -0.63019E-01 -0.39994E-01 2908 0.338E-01 0.975E-01
RMM: 3 -0.165323183468E+04 -0.26256E+00 -0.65583E-02 2574 0.145E-01 0.284E+00
RMM: 4 -0.165301027349E+04 0.22156E+00 -0.29005E-02 2540 0.969E-02 0.107E+00
RMM: 5 -0.165298938983E+04 0.20884E-01 -0.11199E-02 2506 0.620E-02 0.940E-01
RMM: 6 -0.165295369728E+04 0.35693E-01 -0.57194E-03 2538 0.413E-02 0.372E-01
RMM: 7 -0.165295333394E+04 0.36333E-03 -0.35436E-03 2508 0.336E-02 0.357E-01
RMM: 8 -0.165295298974E+04 0.34420E-03 -0.27641E-03 2558 0.276E-02 0.327E-01
RMM: 9 -0.165295047205E+04 0.25177E-02 -0.19752E-03 2578 0.228E-02 0.213E-01
RMM: 10 -0.165294878683E+04 0.16852E-02 -0.97200E-04 2494 0.191E-02 0.955E-02
RMM: 11 -0.165294861138E+04 0.17545E-03 -0.29933E-04 2415 0.119E-02 0.472E-02
RMM: 12 -0.165294860885E+04 0.25293E-05 -0.93773E-05 2268 0.612E-03
4637 T= 1436. E= -.14736668E+04 F= -.16529486E+04 E0= -.16529423E+04 EK= 0.53278E+02 SP= 0.13E+03 SK= 0.57E-01
Information: wavefunction orthogonal band 1206 0.8933
Information: wavefunction orthogonal band 1208 0.8843
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165347816619E+04 -0.52955E+00 -0.14273E+00 2421 0.867E-01 0.612E-01
RMM: 2 -0.165357475940E+04 -0.96593E-01 -0.37839E-01 2895 0.324E-01 0.145E+00
RMM: 3 -0.165370231751E+04 -0.12756E+00 -0.61727E-02 2571 0.141E-01 0.228E+00
RMM: 4 -0.165364593132E+04 0.56386E-01 -0.51850E-02 2534 0.118E-01 0.182E+00
RMM: 5 -0.165368949599E+04 -0.43565E-01 -0.27843E-02 2511 0.910E-02 0.165E+00
RMM: 6 -0.165352510691E+04 0.16439E+00 -0.10054E-02 2480 0.572E-02 0.472E-01
RMM: 7 -0.165352073537E+04 0.43715E-02 -0.53634E-03 2525 0.413E-02 0.356E-01
RMM: 8 -0.165352183344E+04 -0.10981E-02 -0.25596E-03 2514 0.287E-02 0.320E-01
RMM: 9 -0.165352117891E+04 0.65453E-03 -0.22144E-03 2575 0.235E-02 0.284E-01
RMM: 10 -0.165351786377E+04 0.33151E-02 -0.13593E-03 2529 0.215E-02 0.137E-01
RMM: 11 -0.165351751278E+04 0.35099E-03 -0.48995E-04 2444 0.145E-02 0.716E-02
RMM: 12 -0.165351739887E+04 0.11391E-03 -0.16026E-04 2317 0.829E-03 0.406E-02
RMM: 13 -0.165351734872E+04 0.50157E-04 -0.55093E-05 1966 0.450E-03 0.243E-02
RMM: 14 -0.165351733533E+04 0.13390E-04 -0.18542E-05 1490 0.263E-03 0.152E-02
RMM: 15 -0.165351733271E+04 0.26178E-05 -0.77734E-06 1380 0.171E-03
4638 T= 1442. E= -.14736759E+04 F= -.16535173E+04 E0= -.16535107E+04 EK= 0.53486E+02 SP= 0.13E+03 SK= 0.42E-01
Information: wavefunction orthogonal band 1201 0.8843
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165402484490E+04 -0.50751E+00 -0.14027E+00 2421 0.852E-01 0.567E-01
RMM: 2 -0.165411438503E+04 -0.89540E-01 -0.37122E-01 2902 0.320E-01 0.105E+00
RMM: 3 -0.165419676943E+04 -0.82384E-01 -0.58708E-02 2600 0.136E-01 0.191E+00
RMM: 4 -0.165451666506E+04 -0.31990E+00 -0.48271E-02 2516 0.115E-01 0.347E+00
RMM: 5 -0.165411424726E+04 0.40242E+00 -0.24424E-02 2490 0.898E-02 0.101E+00
RMM: 6 -0.165406700946E+04 0.47238E-01 -0.98121E-03 2486 0.597E-02 0.367E-01
RMM: 7 -0.165406448630E+04 0.25232E-02 -0.35242E-03 2482 0.358E-02 0.269E-01
RMM: 8 -0.165406865264E+04 -0.41663E-02 -0.27774E-03 2555 0.271E-02 0.332E-01
RMM: 9 -0.165406490946E+04 0.37432E-02 -0.17603E-03 2554 0.215E-02 0.223E-01
RMM: 10 -0.165406456595E+04 0.34351E-03 -0.14116E-03 2594 0.206E-02 0.190E-01
RMM: 11 -0.165406341858E+04 0.11474E-02 -0.62612E-04 2499 0.147E-02 0.763E-02
RMM: 12 -0.165406324032E+04 0.17827E-03 -0.14777E-04 2309 0.826E-03 0.312E-02
RMM: 13 -0.165406322800E+04 0.12319E-04 -0.41803E-05 1732 0.403E-03 0.177E-02
RMM: 14 -0.165406322796E+04 0.36729E-07 -0.18089E-05 1481 0.246E-03
4639 T= 1448. E= -.14736917E+04 F= -.16540632E+04 E0= -.16540549E+04 EK= 0.53714E+02 SP= 0.13E+03 SK= 0.31E-01
Information: wavefunction orthogonal band 1200 0.8942
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165434761726E+04 -0.28439E+00 -0.13903E+00 2420 0.852E-01 0.605E-01
RMM: 2 -0.165440529834E+04 -0.57681E-01 -0.33982E-01 2891 0.316E-01 0.787E-01
RMM: 3 -0.165469250411E+04 -0.28721E+00 -0.65116E-02 2582 0.140E-01 0.291E+00
RMM: 4 -0.165480541163E+04 -0.11291E+00 -0.47903E-02 2534 0.112E-01 0.282E+00
RMM: 5 -0.165443004979E+04 0.37536E+00 -0.24550E-02 2488 0.888E-02 0.115E+00
RMM: 6 -0.165438613950E+04 0.43910E-01 -0.12012E-02 2511 0.621E-02 0.407E-01
RMM: 7 -0.165438867187E+04 -0.25324E-02 -0.53109E-03 2555 0.388E-02 0.374E-01
RMM: 8 -0.165439094619E+04 -0.22743E-02 -0.34884E-03 2543 0.305E-02 0.410E-01
RMM: 9 -0.165438421447E+04 0.67317E-02 -0.20183E-03 2528 0.240E-02 0.216E-01
RMM: 10 -0.165438350648E+04 0.70799E-03 -0.11663E-03 2500 0.209E-02 0.156E-01
RMM: 11 -0.165438299956E+04 0.50692E-03 -0.52346E-04 2450 0.154E-02 0.612E-02
RMM: 12 -0.165438296323E+04 0.36334E-04 -0.15684E-04 2371 0.825E-03 0.425E-02
RMM: 13 -0.165438290826E+04 0.54968E-04 -0.54679E-05 1997 0.438E-03 0.242E-02
RMM: 14 -0.165438289133E+04 0.16929E-04 -0.18642E-05 1467 0.268E-03 0.148E-02
RMM: 15 -0.165438288972E+04 0.16146E-05 -0.83454E-06 1380 0.182E-03
4640 T= 1450. E= -.14736859E+04 F= -.16543829E+04 E0= -.16543714E+04 EK= 0.53782E+02 SP= 0.13E+03 SK= 0.22E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165453924108E+04 -0.15635E+00 -0.15117E+00 2421 0.876E-01 0.633E-01
RMM: 2 -0.165458208992E+04 -0.42849E-01 -0.37213E-01 2907 0.328E-01 0.590E-01
RMM: 3 -0.165522651393E+04 -0.64442E+00 -0.84258E-02 2559 0.159E-01 0.418E+00
RMM: 4 -0.165474401887E+04 0.48250E+00 -0.38634E-02 2479 0.114E-01 0.180E+00
RMM: 5 -0.165460118161E+04 0.14284E+00 -0.14616E-02 2534 0.724E-02 0.758E-01
RMM: 6 -0.165458789132E+04 0.13290E-01 -0.86115E-03 2509 0.504E-02 0.470E-01
RMM: 7 -0.165458127724E+04 0.66141E-02 -0.48633E-03 2523 0.387E-02 0.324E-01
RMM: 8 -0.165458313612E+04 -0.18589E-02 -0.27701E-03 2520 0.283E-02 0.327E-01
RMM: 9 -0.165457989306E+04 0.32431E-02 -0.19446E-03 2541 0.228E-02 0.267E-01
RMM: 10 -0.165457867883E+04 0.12142E-02 -0.11565E-03 2507 0.211E-02 0.158E-01
RMM: 11 -0.165457846795E+04 0.21088E-03 -0.66362E-04 2496 0.157E-02 0.117E-01
RMM: 12 -0.165457802945E+04 0.43850E-03 -0.22623E-04 2394 0.960E-03 0.459E-02
RMM: 13 -0.165457795901E+04 0.70438E-04 -0.57779E-05 2003 0.488E-03 0.229E-02
RMM: 14 -0.165457795254E+04 0.64705E-05 -0.21730E-05 1537 0.266E-03
4641 T= 1450. E= -.14736537E+04 F= -.16545780E+04 E0= -.16545626E+04 EK= 0.53796E+02 SP= 0.13E+03 SK= 0.14E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165499450826E+04 -0.41655E+00 -0.15633E+00 2421 0.875E-01 0.617E-01
RMM: 2 -0.165510777744E+04 -0.11327E+00 -0.41815E-01 2930 0.335E-01 0.149E+00
RMM: 3 -0.165514749974E+04 -0.39722E-01 -0.60753E-02 2601 0.140E-01 0.186E+00
RMM: 4 -0.165526650945E+04 -0.11901E+00 -0.46205E-02 2486 0.117E-01 0.249E+00
RMM: 5 -0.165512220641E+04 0.14430E+00 -0.20633E-02 2492 0.822E-02 0.113E+00
RMM: 6 -0.165503961630E+04 0.82590E-01 -0.80223E-03 2484 0.533E-02 0.303E-01
RMM: 7 -0.165504276739E+04 -0.31511E-02 -0.60651E-03 2571 0.402E-02 0.362E-01
RMM: 8 -0.165504332747E+04 -0.56008E-03 -0.31876E-03 2532 0.296E-02 0.339E-01
RMM: 9 -0.165504147737E+04 0.18501E-02 -0.22269E-03 2563 0.238E-02 0.289E-01
RMM: 10 -0.165503896635E+04 0.25110E-02 -0.13468E-03 2512 0.219E-02 0.194E-01
RMM: 11 -0.165503794363E+04 0.10227E-02 -0.56317E-04 2460 0.150E-02 0.768E-02
RMM: 12 -0.165503781850E+04 0.12513E-03 -0.14730E-04 2319 0.829E-03 0.364E-02
RMM: 13 -0.165503778627E+04 0.32231E-04 -0.52940E-05 1846 0.414E-03 0.215E-02
RMM: 14 -0.165503777932E+04 0.69454E-05 -0.16668E-05 1460 0.251E-03
4642 T= 1458. E= -.14736350E+04 F= -.16550378E+04 E0= -.16550196E+04 EK= 0.54105E+02 SP= 0.13E+03 SK= 0.88E-02
Information: wavefunction orthogonal band 1206 0.8816
Information: wavefunction orthogonal band 1208 0.8993
Information: wavefunction orthogonal band 1210 0.8885
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165596979679E+04 -0.93201E+00 -0.14444E+00 2424 0.848E-01 0.611E-01
RMM: 2 -0.165610488606E+04 -0.13509E+00 -0.39574E-01 2934 0.322E-01 0.175E+00
RMM: 3 -0.165609908990E+04 0.57962E-02 -0.57737E-02 2588 0.136E-01 0.166E+00
RMM: 4 -0.165609361567E+04 0.54742E-02 -0.39013E-02 2524 0.106E-01 0.153E+00
RMM: 5 -0.165603773725E+04 0.55878E-01 -0.15058E-02 2459 0.746E-02 0.782E-01
RMM: 6 -0.165602294613E+04 0.14791E-01 -0.57138E-03 2591 0.393E-02 0.529E-01
RMM: 7 -0.165601446207E+04 0.84841E-02 -0.43312E-03 2527 0.361E-02 0.363E-01
RMM: 8 -0.165602057958E+04 -0.61175E-02 -0.37289E-03 2584 0.311E-02 0.443E-01
RMM: 9 -0.165601187898E+04 0.87006E-02 -0.22999E-03 2559 0.253E-02 0.205E-01
RMM: 10 -0.165601136985E+04 0.50913E-03 -0.13126E-03 2522 0.208E-02 0.196E-01
RMM: 11 -0.165601031523E+04 0.10546E-02 -0.46036E-04 2432 0.141E-02 0.714E-02
RMM: 12 -0.165601021284E+04 0.10238E-03 -0.12497E-04 2287 0.767E-03 0.316E-02
RMM: 13 -0.165601019874E+04 0.14104E-04 -0.37418E-05 1682 0.371E-03 0.163E-02
RMM: 14 -0.165601019729E+04 0.14500E-05 -0.13266E-05 1410 0.218E-03
4643 T= 1481. E= -.14736525E+04 F= -.16560102E+04 E0= -.16559915E+04 EK= 0.54927E+02 SP= 0.13E+03 SK= 0.59E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165725177459E+04 -0.12416E+01 -0.13806E+00 2422 0.832E-01 0.607E-01
RMM: 2 -0.165731721791E+04 -0.65443E-01 -0.37711E-01 2935 0.315E-01 0.102E+00
RMM: 3 -0.165754473783E+04 -0.22752E+00 -0.60336E-02 2585 0.137E-01 0.267E+00
RMM: 4 -0.165737920075E+04 0.16554E+00 -0.38880E-02 2540 0.105E-01 0.127E+00
RMM: 5 -0.165736711658E+04 0.12084E-01 -0.15114E-02 2499 0.695E-02 0.126E+00
RMM: 6 -0.165729880061E+04 0.68316E-01 -0.70917E-03 2489 0.462E-02 0.554E-01
RMM: 7 -0.165729395585E+04 0.48448E-02 -0.52043E-03 2553 0.388E-02 0.311E-01
RMM: 8 -0.165729943538E+04 -0.54795E-02 -0.36689E-03 2558 0.305E-02 0.447E-01
RMM: 9 -0.165729140262E+04 0.80328E-02 -0.20009E-03 2519 0.251E-02 0.203E-01
RMM: 10 -0.165729163291E+04 -0.23029E-03 -0.13406E-03 2528 0.212E-02 0.191E-01
RMM: 11 -0.165729081725E+04 0.81566E-03 -0.68070E-04 2487 0.160E-02 0.990E-02
RMM: 12 -0.165729051014E+04 0.30711E-03 -0.21886E-04 2383 0.969E-03 0.483E-02
RMM: 13 -0.165729044948E+04 0.60662E-04 -0.58995E-05 2040 0.493E-03 0.274E-02
RMM: 14 -0.165729043291E+04 0.16572E-04 -0.21040E-05 1546 0.283E-03 0.156E-02
RMM: 15 -0.165729043106E+04 0.18466E-05 -0.76102E-06 1379 0.173E-03
4644 T= 1511. E= -.14737011E+04 F= -.16572904E+04 E0= -.16572741E+04 EK= 0.56040E+02 SP= 0.13E+03 SK= 0.56E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165825318918E+04 -0.96276E+00 -0.14301E+00 2421 0.841E-01 0.616E-01
RMM: 2 -0.165829666969E+04 -0.43481E-01 -0.38667E-01 2926 0.322E-01 0.456E-01
RMM: 3 -0.165864985065E+04 -0.35318E+00 -0.82723E-02 2575 0.152E-01 0.241E+00
RMM: 4 -0.165846958211E+04 0.18027E+00 -0.39287E-02 2475 0.109E-01 0.211E+00
RMM: 5 -0.165833684047E+04 0.13274E+00 -0.19602E-02 2477 0.817E-02 0.109E+00
RMM: 6 -0.165830433943E+04 0.32501E-01 -0.77594E-03 2589 0.472E-02 0.702E-01
RMM: 7 -0.165829672583E+04 0.76136E-02 -0.48412E-03 2517 0.377E-02 0.337E-01
RMM: 8 -0.165829672996E+04 -0.41310E-05 -0.24300E-03 2496 0.281E-02 0.362E-01
RMM: 9 -0.165829587723E+04 0.85273E-03 -0.21287E-03 2555 0.245E-02 0.254E-01
RMM: 10 -0.165829411275E+04 0.17645E-02 -0.14629E-03 2553 0.212E-02 0.175E-01
RMM: 11 -0.165829342749E+04 0.68525E-03 -0.67340E-04 2483 0.158E-02 0.102E-01
RMM: 12 -0.165829307900E+04 0.34850E-03 -0.24508E-04 2415 0.991E-03 0.526E-02
RMM: 13 -0.165829299262E+04 0.86373E-04 -0.57999E-05 2049 0.522E-03 0.222E-02
RMM: 14 -0.165829298683E+04 0.57962E-05 -0.17674E-05 1459 0.258E-03
4645 T= 1533. E= -.14737429E+04 F= -.16582930E+04 E0= -.16582812E+04 EK= 0.56870E+02 SP= 0.13E+03 SK= 0.75E-02
Information: wavefunction orthogonal band 1206 0.8864
Information: wavefunction orthogonal band 1210 0.8755
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165843941869E+04 -0.14643E+00 -0.14792E+00 2420 0.868E-01 0.635E-01
RMM: 2 -0.165852004554E+04 -0.80627E-01 -0.38584E-01 2905 0.330E-01 0.977E-01
RMM: 3 -0.165873559101E+04 -0.21555E+00 -0.66976E-02 2606 0.142E-01 0.282E+00
RMM: 4 -0.165872902985E+04 0.65612E-02 -0.48494E-02 2494 0.118E-01 0.207E+00
RMM: 5 -0.165864383249E+04 0.85197E-01 -0.26665E-02 2501 0.885E-02 0.193E+00
RMM: 6 -0.165848255205E+04 0.16128E+00 -0.14168E-02 2494 0.674E-02 0.408E-01
RMM: 7 -0.165848492491E+04 -0.23729E-02 -0.60335E-03 2529 0.442E-02 0.410E-01
RMM: 8 -0.165848295835E+04 0.19666E-02 -0.28368E-03 2474 0.303E-02 0.343E-01
RMM: 9 -0.165848179932E+04 0.11590E-02 -0.21106E-03 2544 0.236E-02 0.226E-01
RMM: 10 -0.165848081193E+04 0.98739E-03 -0.15491E-03 2551 0.214E-02 0.207E-01
RMM: 11 -0.165847952870E+04 0.12832E-02 -0.66455E-04 2461 0.164E-02 0.823E-02
RMM: 12 -0.165847940708E+04 0.12161E-03 -0.17895E-04 2361 0.912E-03 0.487E-02
RMM: 13 -0.165847935129E+04 0.55800E-04 -0.65279E-05 2081 0.503E-03 0.250E-02
RMM: 14 -0.165847933966E+04 0.11627E-04 -0.25595E-05 1589 0.301E-03 0.147E-02
RMM: 15 -0.165847933918E+04 0.48154E-06 -0.10424E-05 1382 0.195E-03
4646 T= 1533. E= -.14737539E+04 F= -.16584793E+04 E0= -.16584710E+04 EK= 0.56884E+02 SP= 0.13E+03 SK= 0.11E-01
Information: wavefunction orthogonal band 1209 0.8870
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165769013806E+04 0.78920E+00 -0.15467E+00 2421 0.895E-01 0.625E-01
RMM: 2 -0.165775998789E+04 -0.69850E-01 -0.37965E-01 2894 0.338E-01 0.951E-01
RMM: 3 -0.165797954412E+04 -0.21956E+00 -0.68114E-02 2617 0.144E-01 0.275E+00
RMM: 4 -0.165800512122E+04 -0.25577E-01 -0.39704E-02 2487 0.112E-01 0.229E+00
RMM: 5 -0.165777396355E+04 0.23116E+00 -0.16607E-02 2468 0.764E-02 0.974E-01
RMM: 6 -0.165773363819E+04 0.40325E-01 -0.89004E-03 2510 0.529E-02 0.362E-01
RMM: 7 -0.165773500102E+04 -0.13628E-02 -0.40347E-03 2460 0.377E-02 0.382E-01
RMM: 8 -0.165773573342E+04 -0.73240E-03 -0.34760E-03 2563 0.303E-02 0.408E-01
RMM: 9 -0.165773065761E+04 0.50758E-02 -0.18337E-03 2499 0.253E-02 0.186E-01
RMM: 10 -0.165773103582E+04 -0.37821E-03 -0.12259E-03 2534 0.203E-02 0.154E-01
RMM: 11 -0.165773024456E+04 0.79127E-03 -0.56877E-04 2482 0.143E-02 0.752E-02
RMM: 12 -0.165773005156E+04 0.19300E-03 -0.14599E-04 2334 0.769E-03 0.434E-02
RMM: 13 -0.165773000823E+04 0.43323E-04 -0.50463E-05 1853 0.411E-03 0.229E-02
RMM: 14 -0.165773000022E+04 0.80101E-05 -0.20922E-05 1509 0.263E-03
4647 T= 1509. E= -.14737153E+04 F= -.16577300E+04 E0= -.16577211E+04 EK= 0.55981E+02 SP= 0.13E+03 SK= 0.14E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165648064784E+04 0.12494E+01 -0.15919E+00 2421 0.907E-01 0.608E-01
RMM: 2 -0.165655828494E+04 -0.77637E-01 -0.39479E-01 2897 0.342E-01 0.103E+00
RMM: 3 -0.165674167996E+04 -0.18340E+00 -0.65674E-02 2604 0.143E-01 0.255E+00
RMM: 4 -0.165661582473E+04 0.12586E+00 -0.41365E-02 2536 0.108E-01 0.139E+00
RMM: 5 -0.165653081279E+04 0.85012E-01 -0.14537E-02 2460 0.727E-02 0.492E-01
RMM: 6 -0.165656795018E+04 -0.37137E-01 -0.82371E-03 2543 0.451E-02 0.101E+00
RMM: 7 -0.165652764641E+04 0.40304E-01 -0.53600E-03 2555 0.365E-02 0.380E-01
RMM: 8 -0.165653200959E+04 -0.43632E-02 -0.47381E-03 2622 0.340E-02 0.485E-01
RMM: 9 -0.165652252871E+04 0.94809E-02 -0.28871E-03 2568 0.287E-02 0.211E-01
RMM: 10 -0.165652175573E+04 0.77298E-03 -0.13871E-03 2503 0.228E-02 0.128E-01
RMM: 11 -0.165652136929E+04 0.38644E-03 -0.47104E-04 2423 0.147E-02 0.628E-02
RMM: 12 -0.165652128933E+04 0.79967E-04 -0.13383E-04 2316 0.785E-03 0.316E-02
RMM: 13 -0.165652127479E+04 0.14535E-04 -0.54569E-05 1912 0.390E-03 0.235E-02
RMM: 14 -0.165652126027E+04 0.14523E-04 -0.17666E-05 1461 0.256E-03 0.156E-02
RMM: 15 -0.165652125502E+04 0.52467E-05 -0.67739E-06 1381 0.166E-03
4648 T= 1473. E= -.14736573E+04 F= -.16565213E+04 E0= -.16565094E+04 EK= 0.54634E+02 SP= 0.13E+03 SK= 0.12E-01
Information: wavefunction orthogonal band 1207 0.8682
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165554549400E+04 0.97577E+00 -0.15450E+00 2421 0.893E-01 0.602E-01
RMM: 2 -0.165567049705E+04 -0.12500E+00 -0.40039E-01 2911 0.336E-01 0.127E+00
RMM: 3 -0.165574352104E+04 -0.73024E-01 -0.62548E-02 2619 0.139E-01 0.225E+00
RMM: 4 -0.165568071981E+04 0.62801E-01 -0.44786E-02 2520 0.111E-01 0.142E+00
RMM: 5 -0.165573632000E+04 -0.55600E-01 -0.22481E-02 2494 0.837E-02 0.165E+00
RMM: 6 -0.165559632467E+04 0.14000E+00 -0.89103E-03 2471 0.529E-02 0.557E-01
RMM: 7 -0.165558656382E+04 0.97609E-02 -0.55155E-03 2510 0.425E-02 0.292E-01
RMM: 8 -0.165559380972E+04 -0.72459E-02 -0.43530E-03 2563 0.347E-02 0.476E-01
RMM: 9 -0.165558886216E+04 0.49476E-02 -0.38397E-03 2612 0.317E-02 0.296E-01
RMM: 10 -0.165558552291E+04 0.33393E-02 -0.17126E-03 2516 0.239E-02 0.142E-01
RMM: 11 -0.165558525995E+04 0.26296E-03 -0.68373E-04 2464 0.159E-02 0.909E-02
RMM: 12 -0.165558489032E+04 0.36963E-03 -0.21189E-04 2401 0.907E-03 0.444E-02
RMM: 13 -0.165558482002E+04 0.70297E-04 -0.53946E-05 1953 0.475E-03 0.210E-02
RMM: 14 -0.165558481296E+04 0.70602E-05 -0.21409E-05 1550 0.277E-03
4649 T= 1444. E= -.14736255E+04 F= -.16555848E+04 E0= -.16555718E+04 EK= 0.53561E+02 SP= 0.13E+03 SK= 0.78E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165527529319E+04 0.30953E+00 -0.14412E+00 2421 0.854E-01 0.580E-01
RMM: 2 -0.165538784541E+04 -0.11255E+00 -0.39132E-01 2928 0.324E-01 0.134E+00
RMM: 3 -0.165541260584E+04 -0.24760E-01 -0.55526E-02 2615 0.133E-01 0.179E+00
RMM: 4 -0.165543034175E+04 -0.17736E-01 -0.40340E-02 2531 0.105E-01 0.146E+00
RMM: 5 -0.165541598523E+04 0.14357E-01 -0.17438E-02 2478 0.744E-02 0.137E+00
RMM: 6 -0.165531880252E+04 0.97183E-01 -0.67732E-03 2479 0.461E-02 0.367E-01
RMM: 7 -0.165531804373E+04 0.75878E-03 -0.47537E-03 2552 0.370E-02 0.286E-01
RMM: 8 -0.165531611735E+04 0.19264E-02 -0.20107E-03 2464 0.275E-02 0.186E-01
RMM: 9 -0.165531561546E+04 0.50189E-03 -0.10561E-03 2462 0.210E-02 0.123E-01
RMM: 10 -0.165531572818E+04 -0.11273E-03 -0.59014E-04 2463 0.151E-02 0.126E-01
RMM: 11 -0.165531572736E+04 0.82013E-06 -0.32780E-04 2401 0.105E-02 0.100E-01
RMM: 12 -0.165531532130E+04 0.40606E-03 -0.14262E-04 2351 0.642E-03 0.401E-02
RMM: 13 -0.165531524464E+04 0.76667E-04 -0.42696E-05 1735 0.384E-03 0.212E-02
RMM: 14 -0.165531523208E+04 0.12557E-04 -0.15404E-05 1422 0.236E-03 0.116E-02
RMM: 15 -0.165531522954E+04 0.25437E-05 -0.64379E-06 1378 0.154E-03
4650 T= 1433. E= -.14736323E+04 F= -.16553152E+04 E0= -.16553045E+04 EK= 0.53169E+02 SP= 0.13E+03 SK= 0.30E-02
Information: wavefunction orthogonal band 1205 0.8818
Information: wavefunction orthogonal band 1210 0.8725
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165551382282E+04 -0.19859E+00 -0.14230E+00 2424 0.842E-01 0.587E-01
RMM: 2 -0.165557832053E+04 -0.64498E-01 -0.37823E-01 2917 0.320E-01 0.931E-01
RMM: 3 -0.165578128445E+04 -0.20296E+00 -0.59940E-02 2595 0.137E-01 0.259E+00
RMM: 4 -0.165588710188E+04 -0.10582E+00 -0.36778E-02 2510 0.104E-01 0.238E+00
RMM: 5 -0.165556363128E+04 0.32347E+00 -0.15330E-02 2479 0.732E-02 0.646E-01
RMM: 6 -0.165555815873E+04 0.54725E-02 -0.78432E-03 2506 0.499E-02 0.401E-01
RMM: 7 -0.165555621470E+04 0.19440E-02 -0.35948E-03 2479 0.344E-02 0.302E-01
RMM: 8 -0.165556166253E+04 -0.54478E-02 -0.30794E-03 2564 0.284E-02 0.382E-01
RMM: 9 -0.165555524766E+04 0.64149E-02 -0.21435E-03 2573 0.236E-02 0.233E-01
RMM: 10 -0.165555382028E+04 0.14274E-02 -0.12940E-03 2531 0.204E-02 0.132E-01
RMM: 11 -0.165555327341E+04 0.54687E-03 -0.50013E-04 2457 0.139E-02 0.722E-02
RMM: 12 -0.165555315730E+04 0.11611E-03 -0.13328E-04 2290 0.752E-03 0.459E-02
RMM: 13 -0.165555309556E+04 0.61743E-04 -0.43140E-05 1761 0.405E-03 0.178E-02
RMM: 14 -0.165555309035E+04 0.52134E-05 -0.14167E-05 1398 0.226E-03
4651 T= 1438. E= -.14736514E+04 F= -.16555531E+04 E0= -.16555476E+04 EK= 0.53330E+02 SP= 0.13E+03 SK= 0.36E-03
Information: wavefunction orthogonal band 1208 0.8502
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165586991999E+04 -0.31682E+00 -0.14115E+00 2420 0.836E-01 0.599E-01
RMM: 2 -0.165593660493E+04 -0.66685E-01 -0.37282E-01 2906 0.320E-01 0.881E-01
RMM: 3 -0.165615570899E+04 -0.21910E+00 -0.62156E-02 2601 0.138E-01 0.264E+00
RMM: 4 -0.165637190199E+04 -0.21619E+00 -0.48719E-02 2491 0.117E-01 0.305E+00
RMM: 5 -0.165595065460E+04 0.42125E+00 -0.24053E-02 2483 0.889E-02 0.860E-01
RMM: 6 -0.165591257217E+04 0.38082E-01 -0.97835E-03 2494 0.573E-02 0.335E-01
RMM: 7 -0.165591233236E+04 0.23981E-03 -0.47555E-03 2530 0.377E-02 0.358E-01
RMM: 8 -0.165591246340E+04 -0.13104E-03 -0.26100E-03 2483 0.291E-02 0.322E-01
RMM: 9 -0.165591128961E+04 0.11738E-02 -0.20964E-03 2575 0.223E-02 0.235E-01
RMM: 10 -0.165590888657E+04 0.24030E-02 -0.11780E-03 2528 0.197E-02 0.128E-01
RMM: 11 -0.165590859642E+04 0.29016E-03 -0.47532E-04 2453 0.139E-02 0.691E-02
RMM: 12 -0.165590849088E+04 0.10553E-03 -0.14422E-04 2339 0.790E-03 0.374E-02
RMM: 13 -0.165590844524E+04 0.45647E-04 -0.48046E-05 1828 0.397E-03 0.203E-02
RMM: 14 -0.165590843394E+04 0.11295E-04 -0.15075E-05 1407 0.240E-03 0.111E-02
RMM: 15 -0.165590843335E+04 0.59031E-06 -0.69589E-06 1378 0.162E-03
4652 T= 1446. E= -.14736744E+04 F= -.16559084E+04 E0= -.16559090E+04 EK= 0.53660E+02 SP= 0.13E+03 SK= 0.17E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165600119084E+04 -0.92757E-01 -0.14063E+00 2421 0.830E-01 0.583E-01
RMM: 2 -0.165603869089E+04 -0.37500E-01 -0.37546E-01 2917 0.321E-01 0.389E-01
RMM: 3 -0.165690156677E+04 -0.86288E+00 -0.85058E-02 2556 0.157E-01 0.480E+00
RMM: 4 -0.165610244767E+04 0.79912E+00 -0.35845E-02 2445 0.115E-01 0.117E+00
RMM: 5 -0.165605686008E+04 0.45588E-01 -0.14229E-02 2577 0.699E-02 0.668E-01
RMM: 6 -0.165605458884E+04 0.22712E-02 -0.74001E-03 2478 0.483E-02 0.516E-01
RMM: 7 -0.165604387998E+04 0.10709E-01 -0.42217E-03 2497 0.353E-02 0.345E-01
RMM: 8 -0.165604083940E+04 0.30406E-02 -0.13810E-03 2431 0.239E-02 0.141E-01
RMM: 9 -0.165604608542E+04 -0.52460E-02 -0.20351E-03 2636 0.219E-02 0.339E-01
RMM: 10 -0.165604133442E+04 0.47510E-02 -0.15724E-03 2629 0.200E-02 0.135E-01
RMM: 11 -0.165604076309E+04 0.57134E-03 -0.52009E-04 2475 0.129E-02 0.733E-02
RMM: 12 -0.165604053430E+04 0.22878E-03 -0.13437E-04 2303 0.732E-03 0.382E-02
RMM: 13 -0.165604049659E+04 0.37711E-04 -0.44357E-05 1812 0.394E-03 0.189E-02
RMM: 14 -0.165604049588E+04 0.70949E-06 -0.14113E-05 1403 0.226E-03
4653 T= 1451. E= -.14736779E+04 F= -.16560405E+04 E0= -.16560444E+04 EK= 0.53834E+02 SP= 0.13E+03 SK= 0.17E-02
Information: wavefunction orthogonal band 1207 0.8959
Information: wavefunction orthogonal band 1210 0.8702
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165583259488E+04 0.20790E+00 -0.13800E+00 2422 0.831E-01 0.580E-01
RMM: 2 -0.165604455338E+04 -0.21196E+00 -0.37113E-01 2902 0.321E-01 0.235E+00
RMM: 3 -0.165591613021E+04 0.12842E+00 -0.57286E-02 2568 0.137E-01 0.122E+00
RMM: 4 -0.165595305783E+04 -0.36928E-01 -0.26859E-02 2592 0.905E-02 0.113E+00
RMM: 5 -0.165590844061E+04 0.44617E-01 -0.11295E-02 2493 0.576E-02 0.941E-01
RMM: 6 -0.165587413201E+04 0.34309E-01 -0.60631E-03 2490 0.430E-02 0.331E-01
RMM: 7 -0.165587399419E+04 0.13782E-03 -0.39835E-03 2524 0.344E-02 0.328E-01
RMM: 8 -0.165587088150E+04 0.31127E-02 -0.20886E-03 2493 0.263E-02 0.168E-01
RMM: 9 -0.165587387321E+04 -0.29917E-02 -0.17469E-03 2564 0.222E-02 0.282E-01
RMM: 10 -0.165587053213E+04 0.33411E-02 -0.10054E-03 2530 0.167E-02 0.117E-01
RMM: 11 -0.165587016100E+04 0.37113E-03 -0.32489E-04 2418 0.114E-02 0.714E-02
RMM: 12 -0.165586999677E+04 0.16423E-03 -0.97455E-05 2242 0.634E-03 0.263E-02
RMM: 13 -0.165586997814E+04 0.18632E-04 -0.32616E-05 1634 0.315E-03 0.165E-02
RMM: 14 -0.165586997561E+04 0.25268E-05 -0.11413E-05 1392 0.201E-03
4654 T= 1449. E= -.14736661E+04 F= -.16558700E+04 E0= -.16558718E+04 EK= 0.53763E+02 SP= 0.13E+03 SK= 0.48E-02
Information: wavefunction orthogonal band 1202 0.8814
Information: wavefunction orthogonal band 1206 0.8948
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165547934022E+04 0.39064E+00 -0.13321E+00 2422 0.820E-01 0.580E-01
RMM: 2 -0.165557326500E+04 -0.93925E-01 -0.35471E-01 2918 0.313E-01 0.138E+00
RMM: 3 -0.165564187802E+04 -0.68613E-01 -0.52515E-02 2591 0.130E-01 0.198E+00
RMM: 4 -0.165567540566E+04 -0.33528E-01 -0.29536E-02 2597 0.887E-02 0.146E+00
RMM: 5 -0.165554302148E+04 0.13238E+00 -0.12719E-02 2479 0.616E-02 0.836E-01
RMM: 6 -0.165552050139E+04 0.22520E-01 -0.81375E-03 2521 0.477E-02 0.421E-01
RMM: 7 -0.165551796364E+04 0.25378E-02 -0.37755E-03 2494 0.357E-02 0.322E-01
RMM: 8 -0.165552102000E+04 -0.30564E-02 -0.24484E-03 2515 0.273E-02 0.321E-01
RMM: 9 -0.165551852569E+04 0.24943E-02 -0.19928E-03 2563 0.230E-02 0.247E-01
RMM: 10 -0.165551660857E+04 0.19171E-02 -0.14158E-03 2558 0.210E-02 0.170E-01
RMM: 11 -0.165551574258E+04 0.86599E-03 -0.49789E-04 2451 0.144E-02 0.595E-02
RMM: 12 -0.165551567506E+04 0.67521E-04 -0.12814E-04 2295 0.727E-03 0.363E-02
RMM: 13 -0.165551562680E+04 0.48253E-04 -0.40619E-05 1724 0.371E-03 0.238E-02
RMM: 14 -0.165551561344E+04 0.13367E-04 -0.13306E-05 1405 0.228E-03 0.140E-02
RMM: 15 -0.165551561183E+04 0.16024E-05 -0.62015E-06 1378 0.156E-03
4655 T= 1444. E= -.14736550E+04 F= -.16555156E+04 E0= -.16555101E+04 EK= 0.53552E+02 SP= 0.13E+03 SK= 0.97E-02
Information: wavefunction orthogonal band 1209 0.8874
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165504780697E+04 0.46781E+00 -0.12825E+00 2421 0.803E-01 0.567E-01
RMM: 2 -0.165509331411E+04 -0.45507E-01 -0.34840E-01 2930 0.307E-01 0.549E-01
RMM: 3 -0.165544333893E+04 -0.35002E+00 -0.64617E-02 2561 0.139E-01 0.265E+00
RMM: 4 -0.165526460361E+04 0.17874E+00 -0.30884E-02 2476 0.100E-01 0.186E+00
RMM: 5 -0.165511481700E+04 0.14979E+00 -0.12505E-02 2564 0.640E-02 0.107E+00
RMM: 6 -0.165508604344E+04 0.28774E-01 -0.72071E-03 2475 0.483E-02 0.303E-01
RMM: 7 -0.165508538655E+04 0.65689E-03 -0.29829E-03 2504 0.324E-02 0.250E-01
RMM: 8 -0.165508472242E+04 0.66413E-03 -0.15173E-03 2459 0.240E-02 0.172E-01
RMM: 9 -0.165508456774E+04 0.15468E-03 -0.99310E-04 2478 0.194E-02 0.153E-01
RMM: 10 -0.165508467018E+04 -0.10244E-03 -0.62808E-04 2495 0.154E-02 0.123E-01
RMM: 11 -0.165508471508E+04 -0.44899E-04 -0.39484E-04 2468 0.100E-02 0.108E-01
RMM: 12 -0.165508406955E+04 0.64553E-03 -0.14531E-04 2317 0.692E-03 0.331E-02
RMM: 13 -0.165508403897E+04 0.30581E-04 -0.42748E-05 1748 0.369E-03 0.189E-02
RMM: 14 -0.165508402842E+04 0.10547E-04 -0.13026E-05 1400 0.210E-03 0.123E-02
RMM: 15 -0.165508402679E+04 0.16289E-05 -0.61185E-06 1380 0.153E-03
4656 T= 1437. E= -.14736479E+04 F= -.16550840E+04 E0= -.16550688E+04 EK= 0.53310E+02 SP= 0.13E+03 SK= 0.17E-01
Information: wavefunction orthogonal band 1208 0.8960
Information: wavefunction orthogonal band 1210 0.8995
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165458664448E+04 0.49738E+00 -0.12070E+00 2421 0.788E-01 0.562E-01
RMM: 2 -0.165462598250E+04 -0.39338E-01 -0.31527E-01 2909 0.298E-01 0.471E-01
RMM: 3 -0.165506198150E+04 -0.43600E+00 -0.66883E-02 2590 0.137E-01 0.284E+00
RMM: 4 -0.165486042871E+04 0.20155E+00 -0.34868E-02 2454 0.107E-01 0.252E+00
RMM: 5 -0.165464014712E+04 0.22028E+00 -0.13613E-02 2505 0.705E-02 0.780E-01
RMM: 6 -0.165462400042E+04 0.16147E-01 -0.80064E-03 2519 0.495E-02 0.396E-01
RMM: 7 -0.165462026274E+04 0.37377E-02 -0.25897E-03 2443 0.320E-02 0.235E-01
RMM: 8 -0.165462225671E+04 -0.19940E-02 -0.16084E-03 2500 0.233E-02 0.246E-01
RMM: 9 -0.165462207493E+04 0.18178E-03 -0.15349E-03 2576 0.198E-02 0.230E-01
RMM: 10 -0.165462038066E+04 0.16943E-02 -0.97113E-04 2545 0.173E-02 0.133E-01
RMM: 11 -0.165461966092E+04 0.71974E-03 -0.45653E-04 2484 0.121E-02 0.652E-02
RMM: 12 -0.165461949146E+04 0.16946E-03 -0.11379E-04 2279 0.699E-03 0.338E-02
RMM: 13 -0.165461947166E+04 0.19800E-04 -0.33590E-05 1667 0.351E-03 0.149E-02
RMM: 14 -0.165461947175E+04 -0.91342E-07 -0.11118E-05 1386 0.201E-03
4657 T= 1431. E= -.14736378E+04 F= -.16546195E+04 E0= -.16545958E+04 EK= 0.53091E+02 SP= 0.13E+03 SK= 0.28E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165418520299E+04 0.43427E+00 -0.12433E+00 2421 0.802E-01 0.559E-01
RMM: 2 -0.165422381912E+04 -0.38616E-01 -0.32128E-01 2905 0.301E-01 0.501E-01
RMM: 3 -0.165470676040E+04 -0.48294E+00 -0.59963E-02 2594 0.133E-01 0.362E+00
RMM: 4 -0.165431476827E+04 0.39199E+00 -0.33956E-02 2470 0.107E-01 0.142E+00
RMM: 5 -0.165429956583E+04 0.15202E-01 -0.15002E-02 2494 0.723E-02 0.125E+00
RMM: 6 -0.165422108526E+04 0.78481E-01 -0.76063E-03 2493 0.481E-02 0.304E-01
RMM: 7 -0.165422344679E+04 -0.23615E-02 -0.35071E-03 2566 0.330E-02 0.342E-01
RMM: 8 -0.165422073067E+04 0.27161E-02 -0.20380E-03 2516 0.230E-02 0.250E-01
RMM: 9 -0.165421989805E+04 0.83262E-03 -0.15300E-03 2554 0.219E-02 0.182E-01
RMM: 10 -0.165421887551E+04 0.10225E-02 -0.94096E-04 2537 0.174E-02 0.107E-01
RMM: 11 -0.165421849609E+04 0.37942E-03 -0.26690E-04 2377 0.111E-02 0.440E-02
RMM: 12 -0.165421847481E+04 0.21281E-04 -0.67359E-05 2068 0.526E-03 0.276E-02
RMM: 13 -0.165421846367E+04 0.11143E-04 -0.25230E-05 1585 0.289E-03 0.153E-02
RMM: 14 -0.165421846259E+04 0.10752E-05 -0.94833E-06 1382 0.180E-03
4658 T= 1429. E= -.14736286E+04 F= -.16542185E+04 E0= -.16541906E+04 EK= 0.52995E+02 SP= 0.13E+03 SK= 0.43E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165399129840E+04 0.22717E+00 -0.13696E+00 2421 0.824E-01 0.556E-01
RMM: 2 -0.165406134914E+04 -0.70051E-01 -0.38134E-01 2924 0.316E-01 0.867E-01
RMM: 3 -0.165418713261E+04 -0.12578E+00 -0.52916E-02 2620 0.129E-01 0.203E+00
RMM: 4 -0.165433414571E+04 -0.14701E+00 -0.36963E-02 2510 0.103E-01 0.266E+00
RMM: 5 -0.165407928266E+04 0.25486E+00 -0.20118E-02 2485 0.806E-02 0.106E+00
RMM: 6 -0.165403714659E+04 0.42136E-01 -0.95975E-03 2493 0.575E-02 0.422E-01
RMM: 7 -0.165403325281E+04 0.38938E-02 -0.40492E-03 2496 0.362E-02 0.314E-01
RMM: 8 -0.165403137232E+04 0.18805E-02 -0.14874E-03 2433 0.243E-02 0.182E-01
RMM: 9 -0.165403737303E+04 -0.60007E-02 -0.22230E-03 2645 0.223E-02 0.336E-01
RMM: 10 -0.165403083006E+04 0.65430E-02 -0.15723E-03 2611 0.209E-02 0.119E-01
RMM: 11 -0.165403059044E+04 0.23961E-03 -0.36083E-04 2420 0.124E-02 0.632E-02
RMM: 12 -0.165403049088E+04 0.99561E-04 -0.11592E-04 2298 0.647E-03 0.302E-02
RMM: 13 -0.165403046756E+04 0.23324E-04 -0.38562E-05 1709 0.342E-03 0.209E-02
RMM: 14 -0.165403045724E+04 0.10325E-04 -0.12037E-05 1393 0.213E-03 0.111E-02
RMM: 15 -0.165403045632E+04 0.91190E-06 -0.57763E-06 1378 0.149E-03
4659 T= 1434. E= -.14736132E+04 F= -.16540305E+04 E0= -.16540019E+04 EK= 0.53180E+02 SP= 0.13E+03 SK= 0.60E-01
Information: wavefunction orthogonal band 1209 0.8956
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165419045757E+04 -0.16000E+00 -0.14918E+00 2423 0.838E-01 0.542E-01
RMM: 2 -0.165429716285E+04 -0.10671E+00 -0.44244E-01 2942 0.329E-01 0.110E+00
RMM: 3 -0.165431819993E+04 -0.21037E-01 -0.55871E-02 2632 0.133E-01 0.143E+00
RMM: 4 -0.165470988365E+04 -0.39168E+00 -0.45925E-02 2557 0.107E-01 0.348E+00
RMM: 5 -0.165429312886E+04 0.41675E+00 -0.25293E-02 2495 0.893E-02 0.110E+00
RMM: 6 -0.165423765736E+04 0.55472E-01 -0.96173E-03 2480 0.597E-02 0.302E-01
RMM: 7 -0.165424007683E+04 -0.24195E-02 -0.57112E-03 2576 0.388E-02 0.340E-01
RMM: 8 -0.165423656307E+04 0.35138E-02 -0.19499E-03 2449 0.274E-02 0.151E-01
RMM: 9 -0.165423940463E+04 -0.28416E-02 -0.15036E-03 2537 0.209E-02 0.244E-01
RMM: 10 -0.165423741186E+04 0.19928E-02 -0.11586E-03 2565 0.173E-02 0.170E-01
RMM: 11 -0.165423630851E+04 0.11034E-02 -0.43265E-04 2460 0.131E-02 0.671E-02
RMM: 12 -0.165423618831E+04 0.12020E-03 -0.13169E-04 2309 0.717E-03 0.352E-02
RMM: 13 -0.165423614656E+04 0.41750E-04 -0.42152E-05 1710 0.376E-03 0.189E-02
RMM: 14 -0.165423614010E+04 0.64577E-05 -0.13198E-05 1391 0.226E-03
4660 T= 1450. E= -.14736124E+04 F= -.16542361E+04 E0= -.16542083E+04 EK= 0.53806E+02 SP= 0.13E+03 SK= 0.77E-01
Information: wavefunction orthogonal band 1203 0.8783
Information: wavefunction orthogonal band 1208 0.8977
Information: wavefunction orthogonal band 1210 0.8999
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165482984826E+04 -0.59370E+00 -0.14663E+00 2424 0.835E-01 0.558E-01
RMM: 2 -0.165491155795E+04 -0.81710E-01 -0.42850E-01 2943 0.325E-01 0.871E-01
RMM: 3 -0.165500946076E+04 -0.97903E-01 -0.56823E-02 2598 0.134E-01 0.167E+00
RMM: 4 -0.165529289670E+04 -0.28344E+00 -0.41604E-02 2523 0.107E-01 0.342E+00
RMM: 5 -0.165491522185E+04 0.37767E+00 -0.19009E-02 2469 0.817E-02 0.969E-01
RMM: 6 -0.165487667383E+04 0.38548E-01 -0.88458E-03 2488 0.562E-02 0.311E-01
RMM: 7 -0.165487626263E+04 0.41120E-03 -0.36743E-03 2548 0.342E-02 0.261E-01
RMM: 8 -0.165487546163E+04 0.80100E-03 -0.16324E-03 2465 0.245E-02 0.168E-01
RMM: 9 -0.165487911335E+04 -0.36517E-02 -0.16830E-03 2582 0.202E-02 0.307E-01
RMM: 10 -0.165487521866E+04 0.38947E-02 -0.12301E-03 2574 0.184E-02 0.137E-01
RMM: 11 -0.165487457158E+04 0.64708E-03 -0.42789E-04 2456 0.126E-02 0.670E-02
RMM: 12 -0.165487444986E+04 0.12171E-03 -0.12386E-04 2283 0.708E-03 0.359E-02
RMM: 13 -0.165487441257E+04 0.37295E-04 -0.39447E-05 1715 0.363E-03 0.176E-02
RMM: 14 -0.165487440662E+04 0.59449E-05 -0.12739E-05 1394 0.216E-03
4661 T= 1480. E= -.14736308E+04 F= -.16548744E+04 E0= -.16548464E+04 EK= 0.54897E+02 SP= 0.13E+03 SK= 0.88E-01
Information: wavefunction orthogonal band 1203 0.8861
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165573936946E+04 -0.86496E+00 -0.14688E+00 2420 0.846E-01 0.588E-01
RMM: 2 -0.165579304259E+04 -0.53673E-01 -0.41679E-01 2939 0.326E-01 0.600E-01
RMM: 3 -0.165620080692E+04 -0.40776E+00 -0.67830E-02 2579 0.143E-01 0.330E+00
RMM: 4 -0.165601908372E+04 0.18172E+00 -0.39673E-02 2473 0.114E-01 0.245E+00
RMM: 5 -0.165584612986E+04 0.17295E+00 -0.18633E-02 2491 0.806E-02 0.103E+00
RMM: 6 -0.165578620216E+04 0.59928E-01 -0.88256E-03 2503 0.537E-02 0.307E-01
RMM: 7 -0.165578414999E+04 0.20522E-02 -0.27789E-03 2495 0.320E-02 0.228E-01
RMM: 8 -0.165578641297E+04 -0.22630E-02 -0.20011E-03 2518 0.245E-02 0.260E-01
RMM: 9 -0.165578732556E+04 -0.91259E-03 -0.20273E-03 2626 0.214E-02 0.324E-01
RMM: 10 -0.165578398733E+04 0.33382E-02 -0.14476E-03 2586 0.207E-02 0.153E-01
RMM: 11 -0.165578322344E+04 0.76389E-03 -0.47042E-04 2469 0.136E-02 0.521E-02
RMM: 12 -0.165578319177E+04 0.31664E-04 -0.10722E-04 2256 0.673E-03 0.354E-02
RMM: 13 -0.165578316444E+04 0.27337E-04 -0.44285E-05 1760 0.363E-03 0.173E-02
RMM: 14 -0.165578316041E+04 0.40294E-05 -0.12294E-05 1405 0.211E-03
4662 T= 1517. E= -.14736479E+04 F= -.16557832E+04 E0= -.16557525E+04 EK= 0.56288E+02 SP= 0.13E+03 SK= 0.88E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165672555088E+04 -0.94239E+00 -0.15806E+00 2420 0.871E-01 0.633E-01
RMM: 2 -0.165682283024E+04 -0.97279E-01 -0.46202E-01 2935 0.338E-01 0.101E+00
RMM: 3 -0.165699497352E+04 -0.17214E+00 -0.66564E-02 2605 0.143E-01 0.249E+00
RMM: 4 -0.165699183601E+04 0.31375E-02 -0.49823E-02 2510 0.119E-01 0.217E+00
RMM: 5 -0.165700844844E+04 -0.16612E-01 -0.30752E-02 2518 0.930E-02 0.219E+00
RMM: 6 -0.165677632842E+04 0.23212E+00 -0.15589E-02 2507 0.712E-02 0.365E-01
RMM: 7 -0.165677644706E+04 -0.11864E-03 -0.58561E-03 2529 0.437E-02 0.304E-01
RMM: 8 -0.165677632444E+04 0.12262E-03 -0.23599E-03 2455 0.287E-02 0.277E-01
RMM: 9 -0.165677867365E+04 -0.23492E-02 -0.21359E-03 2548 0.240E-02 0.327E-01
RMM: 10 -0.165677476393E+04 0.39097E-02 -0.16109E-03 2566 0.219E-02 0.210E-01
RMM: 11 -0.165677382916E+04 0.93477E-03 -0.60415E-04 2453 0.163E-02 0.725E-02
RMM: 12 -0.165677374437E+04 0.84787E-04 -0.15421E-04 2309 0.847E-03 0.349E-02
RMM: 13 -0.165677371821E+04 0.26158E-04 -0.45974E-05 1759 0.412E-03 0.179E-02
RMM: 14 -0.165677371753E+04 0.68112E-06 -0.18408E-05 1491 0.251E-03
4663 T= 1557. E= -.14736673E+04 F= -.16567737E+04 E0= -.16567387E+04 EK= 0.57756E+02 SP= 0.13E+03 SK= 0.77E-01
Information: wavefunction orthogonal band 1207 0.8969
Information: wavefunction orthogonal band 1209 0.8695
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165765015796E+04 -0.87644E+00 -0.16296E+00 2421 0.883E-01 0.656E-01
RMM: 2 -0.165783941227E+04 -0.18925E+00 -0.48129E-01 2924 0.344E-01 0.151E+00
RMM: 3 -0.165781225425E+04 0.27158E-01 -0.71660E-02 2583 0.148E-01 0.167E+00
RMM: 4 -0.165806300414E+04 -0.25075E+00 -0.58938E-02 2528 0.124E-01 0.300E+00
RMM: 5 -0.165792571560E+04 0.13729E+00 -0.38550E-02 2522 0.103E-01 0.237E+00
RMM: 6 -0.165770342414E+04 0.22229E+00 -0.21519E-02 2517 0.852E-02 0.432E-01
RMM: 7 -0.165770253585E+04 0.88830E-03 -0.74914E-03 2529 0.486E-02 0.320E-01
RMM: 8 -0.165771378741E+04 -0.11252E-01 -0.46277E-03 2515 0.355E-02 0.521E-01
RMM: 9 -0.165770030323E+04 0.13484E-01 -0.25638E-03 2499 0.284E-02 0.188E-01
RMM: 10 -0.165770018395E+04 0.11928E-03 -0.12313E-03 2464 0.216E-02 0.149E-01
RMM: 11 -0.165769980616E+04 0.37779E-03 -0.63458E-04 2465 0.153E-02 0.942E-02
RMM: 12 -0.165769940207E+04 0.40410E-03 -0.19198E-04 2381 0.897E-03 0.506E-02
RMM: 13 -0.165769932275E+04 0.79315E-04 -0.58733E-05 1946 0.476E-03 0.211E-02
RMM: 14 -0.165769931964E+04 0.31110E-05 -0.21086E-05 1528 0.279E-03
4664 T= 1594. E= -.14736841E+04 F= -.16576993E+04 E0= -.16576614E+04 EK= 0.59118E+02 SP= 0.12E+03 SK= 0.55E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165841333333E+04 -0.71401E+00 -0.16409E+00 2420 0.884E-01 0.667E-01
RMM: 2 -0.165857012159E+04 -0.15679E+00 -0.49190E-01 2933 0.346E-01 0.153E+00
RMM: 3 -0.165857770395E+04 -0.75824E-02 -0.68332E-02 2569 0.148E-01 0.175E+00
RMM: 4 -0.165905314676E+04 -0.47544E+00 -0.59380E-02 2581 0.121E-01 0.357E+00
RMM: 5 -0.165854589162E+04 0.50726E+00 -0.31756E-02 2492 0.987E-02 0.148E+00
RMM: 6 -0.165846837838E+04 0.77513E-01 -0.15928E-02 2504 0.728E-02 0.411E-01
RMM: 7 -0.165846806231E+04 0.31607E-03 -0.59599E-03 2511 0.438E-02 0.378E-01
RMM: 8 -0.165847184622E+04 -0.37839E-02 -0.36242E-03 2505 0.326E-02 0.377E-01
RMM: 9 -0.165846532610E+04 0.65201E-02 -0.21052E-03 2529 0.236E-02 0.206E-01
RMM: 10 -0.165846431426E+04 0.10118E-02 -0.11849E-03 2493 0.207E-02 0.143E-01
RMM: 11 -0.165846401263E+04 0.30163E-03 -0.62976E-04 2486 0.151E-02 0.969E-02
RMM: 12 -0.165846361864E+04 0.39398E-03 -0.19284E-04 2351 0.927E-03 0.364E-02
RMM: 13 -0.165846359556E+04 0.23084E-04 -0.53832E-05 1854 0.458E-03 0.167E-02
RMM: 14 -0.165846359347E+04 0.20895E-05 -0.18073E-05 1499 0.251E-03
4665 T= 1624. E= -.14737009E+04 F= -.16584636E+04 E0= -.16584268E+04 EK= 0.60237E+02 SP= 0.12E+03 SK= 0.31E-01
Information: wavefunction orthogonal band 1204 0.8732
Information: wavefunction orthogonal band 1210 0.8885
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165888137549E+04 -0.41778E+00 -0.16096E+00 2422 0.882E-01 0.657E-01
RMM: 2 -0.165911634608E+04 -0.23497E+00 -0.48012E-01 2916 0.345E-01 0.219E+00
RMM: 3 -0.165898809442E+04 0.12825E+00 -0.68309E-02 2585 0.149E-01 0.143E+00
RMM: 4 -0.165909200286E+04 -0.10391E+00 -0.48477E-02 2548 0.115E-01 0.174E+00
RMM: 5 -0.165910348306E+04 -0.11480E-01 -0.23762E-02 2495 0.844E-02 0.175E+00
RMM: 6 -0.165893181841E+04 0.17166E+00 -0.98730E-03 2479 0.566E-02 0.322E-01
RMM: 7 -0.165893444213E+04 -0.26237E-02 -0.62565E-03 2584 0.414E-02 0.341E-01
RMM: 8 -0.165893126794E+04 0.31742E-02 -0.23142E-03 2458 0.289E-02 0.217E-01
RMM: 9 -0.165893516766E+04 -0.38997E-02 -0.20787E-03 2558 0.242E-02 0.341E-01
RMM: 10 -0.165893142479E+04 0.37429E-02 -0.16247E-03 2571 0.209E-02 0.173E-01
RMM: 11 -0.165893036644E+04 0.10584E-02 -0.52930E-04 2456 0.143E-02 0.753E-02
RMM: 12 -0.165893021009E+04 0.15635E-03 -0.15003E-04 2316 0.791E-03 0.379E-02
RMM: 13 -0.165893016333E+04 0.46759E-04 -0.49259E-05 1825 0.412E-03 0.205E-02
RMM: 14 -0.165893015633E+04 0.69969E-05 -0.18422E-05 1460 0.264E-03
4666 T= 1643. E= -.14737169E+04 F= -.16589302E+04 E0= -.16588986E+04 EK= 0.60941E+02 SP= 0.12E+03 SK= 0.10E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165889987245E+04 0.30291E-01 -0.16616E+00 2422 0.900E-01 0.641E-01
RMM: 2 -0.165924761431E+04 -0.34774E+00 -0.49086E-01 2897 0.351E-01 0.262E+00
RMM: 3 -0.165898953864E+04 0.25808E+00 -0.75062E-02 2564 0.155E-01 0.126E+00
RMM: 4 -0.165923372144E+04 -0.24418E+00 -0.59925E-02 2558 0.123E-01 0.237E+00
RMM: 5 -0.165916875226E+04 0.64969E-01 -0.35436E-02 2521 0.974E-02 0.214E+00
RMM: 6 -0.165894974662E+04 0.21901E+00 -0.16783E-02 2498 0.754E-02 0.315E-01
RMM: 7 -0.165895233204E+04 -0.25854E-02 -0.71583E-03 2549 0.459E-02 0.350E-01
RMM: 8 -0.165895244037E+04 -0.10833E-03 -0.30738E-03 2476 0.322E-02 0.289E-01
RMM: 9 -0.165895357845E+04 -0.11381E-02 -0.24825E-03 2540 0.257E-02 0.345E-01
RMM: 10 -0.165894941404E+04 0.41644E-02 -0.15305E-03 2528 0.225E-02 0.151E-01
RMM: 11 -0.165894913358E+04 0.28046E-03 -0.52234E-04 2433 0.150E-02 0.966E-02
RMM: 12 -0.165894894595E+04 0.18762E-03 -0.19378E-04 2329 0.901E-03 0.503E-02
RMM: 13 -0.165894888833E+04 0.57625E-04 -0.61871E-05 2043 0.487E-03 0.275E-02
RMM: 14 -0.165894887573E+04 0.12593E-04 -0.30161E-05 1637 0.309E-03 0.171E-02
RMM: 15 -0.165894887198E+04 0.37557E-05 -0.13802E-05 1410 0.219E-03
4667 T= 1646. E= -.14737186E+04 F= -.16589489E+04 E0= -.16589245E+04 EK= 0.61071E+02 SP= 0.12E+03 SK= 0.47E-03
Information: wavefunction orthogonal band 1205 0.8807
Information: wavefunction orthogonal band 1206 0.8616
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165842415684E+04 0.52472E+00 -0.16254E+00 2420 0.906E-01 0.645E-01
RMM: 2 -0.165856081771E+04 -0.13666E+00 -0.43975E-01 2906 0.345E-01 0.142E+00
RMM: 3 -0.165859284011E+04 -0.32022E-01 -0.68195E-02 2610 0.146E-01 0.184E+00
RMM: 4 -0.165879036250E+04 -0.19752E+00 -0.52871E-02 2538 0.117E-01 0.253E+00
RMM: 5 -0.165861570184E+04 0.17466E+00 -0.29167E-02 2510 0.922E-02 0.187E+00
RMM: 6 -0.165847031229E+04 0.14539E+00 -0.14827E-02 2502 0.709E-02 0.332E-01
RMM: 7 -0.165847350774E+04 -0.31954E-02 -0.65660E-03 2559 0.439E-02 0.374E-01
RMM: 8 -0.165847684918E+04 -0.33414E-02 -0.35895E-03 2510 0.326E-02 0.405E-01
RMM: 9 -0.165847102681E+04 0.58224E-02 -0.21690E-03 2505 0.258E-02 0.234E-01
RMM: 10 -0.165847004564E+04 0.98118E-03 -0.12394E-03 2499 0.213E-02 0.153E-01
RMM: 11 -0.165846951260E+04 0.53303E-03 -0.56145E-04 2466 0.150E-02 0.813E-02
RMM: 12 -0.165846935188E+04 0.16073E-03 -0.17604E-04 2376 0.872E-03 0.484E-02
RMM: 13 -0.165846929284E+04 0.59037E-04 -0.66351E-05 2108 0.475E-03 0.303E-02
RMM: 14 -0.165846927193E+04 0.20910E-04 -0.25764E-05 1591 0.305E-03 0.178E-02
RMM: 15 -0.165846926753E+04 0.43984E-05 -0.11203E-05 1383 0.211E-03
4668 T= 1632. E= -.14737156E+04 F= -.16584693E+04 E0= -.16584515E+04 EK= 0.60561E+02 SP= 0.12E+03 SK= 0.31E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165744222504E+04 0.10270E+01 -0.16074E+00 2422 0.901E-01 0.658E-01
RMM: 2 -0.165750296743E+04 -0.60742E-01 -0.42773E-01 2915 0.342E-01 0.651E-01
RMM: 3 -0.165794752061E+04 -0.44455E+00 -0.82629E-02 2570 0.156E-01 0.292E+00
RMM: 4 -0.165757972143E+04 0.36780E+00 -0.41431E-02 2455 0.117E-01 0.131E+00
RMM: 5 -0.165760492423E+04 -0.25203E-01 -0.17873E-02 2583 0.739E-02 0.189E+00
RMM: 6 -0.165748928450E+04 0.11564E+00 -0.93166E-03 2466 0.553E-02 0.392E-01
RMM: 7 -0.165749061543E+04 -0.13309E-02 -0.48247E-03 2513 0.413E-02 0.337E-01
RMM: 8 -0.165749347216E+04 -0.28567E-02 -0.27744E-03 2518 0.284E-02 0.345E-01
RMM: 9 -0.165748954247E+04 0.39297E-02 -0.21798E-03 2554 0.242E-02 0.252E-01
RMM: 10 -0.165748772991E+04 0.18126E-02 -0.12529E-03 2514 0.210E-02 0.132E-01
RMM: 11 -0.165748730850E+04 0.42142E-03 -0.49661E-04 2446 0.145E-02 0.799E-02
RMM: 12 -0.165748721366E+04 0.94836E-04 -0.15418E-04 2309 0.831E-03 0.483E-02
RMM: 13 -0.165748716013E+04 0.53530E-04 -0.55594E-05 1949 0.437E-03 0.225E-02
RMM: 14 -0.165748715725E+04 0.28830E-05 -0.18350E-05 1460 0.255E-03
4669 T= 1602. E= -.14737102E+04 F= -.16574872E+04 E0= -.16574742E+04 EK= 0.59421E+02 SP= 0.12E+03 SK= 0.14E-01
Information: wavefunction orthogonal band 1209 0.8829
Information: wavefunction orthogonal band 1210 0.8911
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165605359581E+04 0.14336E+01 -0.16275E+00 2421 0.912E-01 0.680E-01
RMM: 2 -0.165609530800E+04 -0.41712E-01 -0.42229E-01 2908 0.342E-01 0.390E-01
RMM: 3 -0.165724746178E+04 -0.11522E+01 -0.11501E-01 2564 0.179E-01 0.560E+00
RMM: 4 -0.165614826963E+04 0.10992E+01 -0.48696E-02 2450 0.133E-01 0.133E+00
RMM: 5 -0.165615779527E+04 -0.95256E-02 -0.20627E-02 2538 0.843E-02 0.104E+00
RMM: 6 -0.165611042404E+04 0.47371E-01 -0.10251E-02 2569 0.512E-02 0.459E-01
RMM: 7 -0.165610304601E+04 0.73780E-02 -0.50783E-03 2495 0.400E-02 0.351E-01
RMM: 8 -0.165610560982E+04 -0.25638E-02 -0.32361E-03 2526 0.297E-02 0.390E-01
RMM: 9 -0.165609948973E+04 0.61201E-02 -0.17664E-03 2497 0.233E-02 0.210E-01
RMM: 10 -0.165609878650E+04 0.70323E-03 -0.12447E-03 2519 0.207E-02 0.163E-01
RMM: 11 -0.165609818521E+04 0.60129E-03 -0.53638E-04 2457 0.151E-02 0.732E-02
RMM: 12 -0.165609812576E+04 0.59450E-04 -0.16144E-04 2316 0.827E-03 0.517E-02
RMM: 13 -0.165609803122E+04 0.94533E-04 -0.56098E-05 1970 0.452E-03 0.199E-02
RMM: 14 -0.165609802497E+04 0.62501E-05 -0.17694E-05 1450 0.247E-03
4670 T= 1558. E= -.14736800E+04 F= -.16560980E+04 E0= -.16560874E+04 EK= 0.57804E+02 SP= 0.12E+03 SK= 0.27E-01
Information: wavefunction orthogonal band 1208 0.8990
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165458742714E+04 0.15106E+01 -0.16348E+00 2420 0.913E-01 0.657E-01
RMM: 2 -0.165465910066E+04 -0.71674E-01 -0.42989E-01 2904 0.341E-01 0.805E-01
RMM: 3 -0.165494662840E+04 -0.28753E+00 -0.74339E-02 2572 0.150E-01 0.258E+00
RMM: 4 -0.165479115719E+04 0.15547E+00 -0.45870E-02 2489 0.117E-01 0.162E+00
RMM: 5 -0.165479653046E+04 -0.53733E-02 -0.22392E-02 2546 0.810E-02 0.223E+00
RMM: 6 -0.165463394031E+04 0.16259E+00 -0.12722E-02 2487 0.642E-02 0.369E-01
RMM: 7 -0.165463667903E+04 -0.27387E-02 -0.70994E-03 2531 0.471E-02 0.380E-01
RMM: 8 -0.165463650398E+04 0.17505E-03 -0.29391E-03 2464 0.325E-02 0.326E-01
RMM: 9 -0.165463586899E+04 0.63499E-03 -0.22276E-03 2538 0.244E-02 0.285E-01
RMM: 10 -0.165463239530E+04 0.34737E-02 -0.13380E-03 2506 0.222E-02 0.141E-01
RMM: 11 -0.165463213012E+04 0.26518E-03 -0.57314E-04 2456 0.154E-02 0.847E-02
RMM: 12 -0.165463199863E+04 0.13149E-03 -0.16519E-04 2305 0.877E-03 0.424E-02
RMM: 13 -0.165463196757E+04 0.31061E-04 -0.55830E-05 1879 0.441E-03 0.182E-02
RMM: 14 -0.165463196858E+04 -0.10085E-05 -0.18547E-05 1470 0.254E-03
4671 T= 1512. E= -.14736354E+04 F= -.16546320E+04 E0= -.16546217E+04 EK= 0.56077E+02 SP= 0.12E+03 SK= 0.34E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165352107379E+04 0.11109E+01 -0.15542E+00 2423 0.884E-01 0.629E-01
RMM: 2 -0.165357540969E+04 -0.54336E-01 -0.41074E-01 2917 0.331E-01 0.627E-01
RMM: 3 -0.165404237216E+04 -0.46696E+00 -0.76142E-02 2566 0.150E-01 0.333E+00
RMM: 4 -0.165372348544E+04 0.31889E+00 -0.47562E-02 2477 0.122E-01 0.179E+00
RMM: 5 -0.165367672992E+04 0.46756E-01 -0.21379E-02 2539 0.822E-02 0.174E+00
RMM: 6 -0.165356862750E+04 0.10810E+00 -0.12777E-02 2504 0.626E-02 0.446E-01
RMM: 7 -0.165356669471E+04 0.19328E-02 -0.55106E-03 2500 0.436E-02 0.324E-01
RMM: 8 -0.165356449190E+04 0.22028E-02 -0.18923E-03 2432 0.275E-02 0.186E-01
RMM: 9 -0.165356440494E+04 0.86965E-04 -0.10235E-03 2435 0.215E-02 0.136E-01
RMM: 10 -0.165356469565E+04 -0.29071E-03 -0.80081E-04 2526 0.166E-02 0.142E-01
RMM: 11 -0.165356471205E+04 -0.16397E-04 -0.48768E-04 2504 0.120E-02 0.118E-01
RMM: 12 -0.165356410907E+04 0.60298E-03 -0.20716E-04 2367 0.796E-03 0.612E-02
RMM: 13 -0.165356393152E+04 0.17755E-03 -0.59443E-05 1988 0.467E-03 0.193E-02
RMM: 14 -0.165356392812E+04 0.33998E-05 -0.19890E-05 1515 0.257E-03
4672 T= 1475. E= -.14736146E+04 F= -.16535639E+04 E0= -.16535537E+04 EK= 0.54723E+02 SP= 0.13E+03 SK= 0.32E-01
Information: wavefunction orthogonal band 1208 0.8907
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165312471016E+04 0.43922E+00 -0.14286E+00 2420 0.842E-01 0.581E-01
RMM: 2 -0.165318124407E+04 -0.56534E-01 -0.39264E-01 2928 0.319E-01 0.719E-01
RMM: 3 -0.165344427036E+04 -0.26303E+00 -0.62581E-02 2557 0.140E-01 0.265E+00
RMM: 4 -0.165332698900E+04 0.11728E+00 -0.35076E-02 2510 0.105E-01 0.218E+00
RMM: 5 -0.165321495923E+04 0.11203E+00 -0.14997E-02 2488 0.725E-02 0.880E-01
RMM: 6 -0.165317433085E+04 0.40628E-01 -0.88884E-03 2549 0.507E-02 0.461E-01
RMM: 7 -0.165316832482E+04 0.60060E-02 -0.42743E-03 2479 0.375E-02 0.314E-01
RMM: 8 -0.165316809968E+04 0.22514E-03 -0.19108E-03 2461 0.271E-02 0.268E-01
RMM: 9 -0.165317009686E+04 -0.19972E-02 -0.19728E-03 2580 0.238E-02 0.320E-01
RMM: 10 -0.165316719969E+04 0.28972E-02 -0.16384E-03 2596 0.212E-02 0.218E-01
RMM: 11 -0.165316588227E+04 0.13174E-02 -0.65591E-04 2470 0.163E-02 0.672E-02
RMM: 12 -0.165316578156E+04 0.10071E-03 -0.15511E-04 2317 0.835E-03 0.333E-02
RMM: 13 -0.165316575679E+04 0.24772E-04 -0.39512E-05 1702 0.393E-03 0.168E-02
RMM: 14 -0.165316575700E+04 -0.20907E-06 -0.13560E-05 1422 0.222E-03
4673 T= 1457. E= -.14736110E+04 F= -.16531658E+04 E0= -.16531566E+04 EK= 0.54048E+02 SP= 0.13E+03 SK= 0.26E-01
Information: wavefunction orthogonal band 1210 0.8997
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165336862405E+04 -0.20287E+00 -0.14049E+00 2421 0.836E-01 0.592E-01
RMM: 2 -0.165341295032E+04 -0.44326E-01 -0.39034E-01 2927 0.318E-01 0.468E-01
RMM: 3 -0.165397591733E+04 -0.56297E+00 -0.76498E-02 2554 0.149E-01 0.344E+00
RMM: 4 -0.165347295243E+04 0.50296E+00 -0.36063E-02 2453 0.112E-01 0.148E+00
RMM: 5 -0.165347067811E+04 0.22743E-02 -0.15049E-02 2557 0.704E-02 0.114E+00
RMM: 6 -0.165341747508E+04 0.53203E-01 -0.80497E-03 2530 0.476E-02 0.445E-01
RMM: 7 -0.165341186243E+04 0.56126E-02 -0.38925E-03 2481 0.372E-02 0.322E-01
RMM: 8 -0.165341062023E+04 0.12422E-02 -0.14827E-03 2434 0.244E-02 0.183E-01
RMM: 9 -0.165341682788E+04 -0.62077E-02 -0.24127E-03 2657 0.234E-02 0.377E-01
RMM: 10 -0.165340995039E+04 0.68775E-02 -0.16305E-03 2606 0.213E-02 0.116E-01
RMM: 11 -0.165340972518E+04 0.22521E-03 -0.50420E-04 2457 0.141E-02 0.708E-02
RMM: 12 -0.165340962832E+04 0.96865E-04 -0.14188E-04 2313 0.769E-03 0.442E-02
RMM: 13 -0.165340954514E+04 0.83176E-04 -0.45186E-05 1761 0.382E-03 0.173E-02
RMM: 14 -0.165340954341E+04 0.17309E-05 -0.12280E-05 1404 0.217E-03
4674 T= 1457. E= -.14736253E+04 F= -.16534095E+04 E0= -.16534019E+04 EK= 0.54038E+02 SP= 0.13E+03 SK= 0.19E-01
Information: wavefunction orthogonal band 1203 0.8822
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165403665050E+04 -0.62711E+00 -0.14641E+00 2420 0.859E-01 0.653E-01
RMM: 2 -0.165409852497E+04 -0.61874E-01 -0.39928E-01 2915 0.324E-01 0.889E-01
RMM: 3 -0.165440649833E+04 -0.30797E+00 -0.72182E-02 2554 0.150E-01 0.291E+00
RMM: 4 -0.165431012069E+04 0.96378E-01 -0.44575E-02 2560 0.110E-01 0.202E+00
RMM: 5 -0.165415810854E+04 0.15201E+00 -0.18025E-02 2495 0.769E-02 0.141E+00
RMM: 6 -0.165408509176E+04 0.73017E-01 -0.11522E-02 2515 0.587E-02 0.446E-01
RMM: 7 -0.165408024170E+04 0.48501E-02 -0.61675E-03 2534 0.428E-02 0.287E-01
RMM: 8 -0.165407990925E+04 0.33245E-03 -0.21337E-03 2445 0.286E-02 0.259E-01
RMM: 9 -0.165408236897E+04 -0.24597E-02 -0.21632E-03 2566 0.244E-02 0.342E-01
RMM: 10 -0.165407947900E+04 0.28900E-02 -0.16703E-03 2581 0.216E-02 0.212E-01
RMM: 11 -0.165407821515E+04 0.12638E-02 -0.76080E-04 2486 0.169E-02 0.101E-01
RMM: 12 -0.165407800464E+04 0.21052E-03 -0.25803E-04 2365 0.104E-02 0.555E-02
RMM: 13 -0.165407791949E+04 0.85144E-04 -0.63251E-05 2082 0.530E-03 0.230E-02
RMM: 14 -0.165407791273E+04 0.67635E-05 -0.22662E-05 1541 0.267E-03
4675 T= 1469. E= -.14736386E+04 F= -.16540779E+04 E0= -.16540719E+04 EK= 0.54491E+02 SP= 0.13E+03 SK= 0.14E-01
Information: wavefunction orthogonal band 1207 0.8554
Information: wavefunction orthogonal band 1209 0.8763
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165488558638E+04 -0.80767E+00 -0.14200E+00 2420 0.859E-01 0.664E-01
RMM: 2 -0.165493178108E+04 -0.46195E-01 -0.36626E-01 2899 0.316E-01 0.661E-01
RMM: 3 -0.165548131678E+04 -0.54954E+00 -0.83306E-02 2541 0.158E-01 0.372E+00
RMM: 4 -0.165506447628E+04 0.41684E+00 -0.41442E-02 2474 0.116E-01 0.148E+00
RMM: 5 -0.165500898827E+04 0.55488E-01 -0.17526E-02 2555 0.747E-02 0.157E+00
RMM: 6 -0.165492928302E+04 0.79705E-01 -0.10292E-02 2490 0.565E-02 0.424E-01
RMM: 7 -0.165492648008E+04 0.28029E-02 -0.51464E-03 2522 0.411E-02 0.323E-01
RMM: 8 -0.165492455658E+04 0.19235E-02 -0.18900E-03 2448 0.270E-02 0.223E-01
RMM: 9 -0.165492433023E+04 0.22634E-03 -0.12337E-03 2495 0.213E-02 0.188E-01
RMM: 10 -0.165492637313E+04 -0.20429E-02 -0.14118E-03 2643 0.198E-02 0.258E-01
RMM: 11 -0.165492424159E+04 0.21315E-02 -0.10247E-03 2613 0.162E-02 0.142E-01
RMM: 12 -0.165492352283E+04 0.71876E-03 -0.28435E-04 2380 0.106E-02 0.518E-02
RMM: 13 -0.165492346967E+04 0.53155E-04 -0.67112E-05 2049 0.543E-03 0.221E-02
RMM: 14 -0.165492346622E+04 0.34554E-05 -0.21187E-05 1551 0.271E-03
4676 T= 1487. E= -.14736521E+04 F= -.16549235E+04 E0= -.16549187E+04 EK= 0.55147E+02 SP= 0.13E+03 SK= 0.11E-01
Information: wavefunction orthogonal band 1205 0.8812
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165564993780E+04 -0.72647E+00 -0.13766E+00 2421 0.845E-01 0.644E-01
RMM: 2 -0.165569691812E+04 -0.46980E-01 -0.35464E-01 2914 0.312E-01 0.721E-01
RMM: 3 -0.165617782237E+04 -0.48090E+00 -0.74231E-02 2552 0.150E-01 0.373E+00
RMM: 4 -0.165587800046E+04 0.29982E+00 -0.34993E-02 2467 0.110E-01 0.182E+00
RMM: 5 -0.165570274881E+04 0.17525E+00 -0.12613E-02 2502 0.696E-02 0.724E-01
RMM: 6 -0.165569520170E+04 0.75471E-02 -0.76646E-03 2508 0.486E-02 0.465E-01
RMM: 7 -0.165568790088E+04 0.73008E-02 -0.29644E-03 2438 0.338E-02 0.283E-01
RMM: 8 -0.165568745468E+04 0.44620E-03 -0.14953E-03 2463 0.242E-02 0.185E-01
RMM: 9 -0.165569443375E+04 -0.69791E-02 -0.22935E-03 2676 0.223E-02 0.349E-01
RMM: 10 -0.165568774358E+04 0.66902E-02 -0.17726E-03 2661 0.210E-02 0.164E-01
RMM: 11 -0.165568708647E+04 0.65711E-03 -0.64214E-04 2494 0.148E-02 0.707E-02
RMM: 12 -0.165568695191E+04 0.13457E-03 -0.15299E-04 2299 0.803E-03 0.502E-02
RMM: 13 -0.165568690012E+04 0.51786E-04 -0.46823E-05 1864 0.429E-03 0.256E-02
RMM: 14 -0.165568689241E+04 0.77107E-05 -0.18941E-05 1477 0.258E-03
4677 T= 1502. E= -.14736688E+04 F= -.16556869E+04 E0= -.16556825E+04 EK= 0.55728E+02 SP= 0.13E+03 SK= 0.10E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165609553074E+04 -0.40863E+00 -0.14446E+00 2421 0.857E-01 0.648E-01
RMM: 2 -0.165614331751E+04 -0.47787E-01 -0.37644E-01 2912 0.321E-01 0.566E-01
RMM: 3 -0.165674481869E+04 -0.60150E+00 -0.82858E-02 2539 0.156E-01 0.353E+00
RMM: 4 -0.165634534933E+04 0.39947E+00 -0.45338E-02 2462 0.122E-01 0.275E+00
RMM: 5 -0.165620183610E+04 0.14351E+00 -0.20317E-02 2522 0.837E-02 0.105E+00
RMM: 6 -0.165614499134E+04 0.56845E-01 -0.10832E-02 2536 0.569E-02 0.461E-01
RMM: 7 -0.165613794190E+04 0.70494E-02 -0.52438E-03 2487 0.412E-02 0.306E-01
RMM: 8 -0.165613625446E+04 0.16874E-02 -0.17626E-03 2430 0.269E-02 0.229E-01
RMM: 9 -0.165613866827E+04 -0.24138E-02 -0.17216E-03 2534 0.229E-02 0.317E-01
RMM: 10 -0.165613775867E+04 0.90960E-03 -0.17554E-03 2643 0.212E-02 0.246E-01
RMM: 11 -0.165613557269E+04 0.21860E-02 -0.96590E-04 2550 0.173E-02 0.111E-01
RMM: 12 -0.165613518094E+04 0.39175E-03 -0.26190E-04 2393 0.107E-02 0.458E-02
RMM: 13 -0.165613513432E+04 0.46622E-04 -0.65507E-05 2090 0.514E-03 0.264E-02
RMM: 14 -0.165613512040E+04 0.13917E-04 -0.21287E-05 1538 0.274E-03 0.151E-02
RMM: 15 -0.165613511817E+04 0.22332E-05 -0.79722E-06 1380 0.174E-03
4678 T= 1510. E= -.14736754E+04 F= -.16561351E+04 E0= -.16561304E+04 EK= 0.56001E+02 SP= 0.13E+03 SK= 0.11E-01
Information: wavefunction orthogonal band 1210 0.8793
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165619862814E+04 -0.63508E-01 -0.15282E+00 2421 0.882E-01 0.659E-01
RMM: 2 -0.165629068948E+04 -0.92061E-01 -0.40138E-01 2911 0.329E-01 0.136E+00
RMM: 3 -0.165643692616E+04 -0.14624E+00 -0.65587E-02 2583 0.145E-01 0.254E+00
RMM: 4 -0.165649896211E+04 -0.62036E-01 -0.47254E-02 2569 0.111E-01 0.219E+00
RMM: 5 -0.165633318563E+04 0.16578E+00 -0.23763E-02 2514 0.839E-02 0.126E+00
RMM: 6 -0.165625016805E+04 0.83018E-01 -0.12553E-02 2523 0.605E-02 0.524E-01
RMM: 7 -0.165624332372E+04 0.68443E-02 -0.57326E-03 2501 0.431E-02 0.339E-01
RMM: 8 -0.165624324165E+04 0.82071E-04 -0.22837E-03 2455 0.294E-02 0.304E-01
RMM: 9 -0.165624522897E+04 -0.19873E-02 -0.23851E-03 2579 0.265E-02 0.361E-01
RMM: 10 -0.165624337557E+04 0.18534E-02 -0.23459E-03 2634 0.245E-02 0.241E-01
RMM: 11 -0.165624092103E+04 0.24545E-02 -0.10363E-03 2518 0.184E-02 0.115E-01
RMM: 12 -0.165624046710E+04 0.45393E-03 -0.23790E-04 2350 0.104E-02 0.425E-02
RMM: 13 -0.165624043301E+04 0.34090E-04 -0.57012E-05 1965 0.486E-03 0.219E-02
RMM: 14 -0.165624042495E+04 0.80653E-05 -0.20462E-05 1537 0.261E-03
4679 T= 1508. E= -.14736554E+04 F= -.16562404E+04 E0= -.16562364E+04 EK= 0.55948E+02 SP= 0.13E+03 SK= 0.12E-01
Information: wavefunction orthogonal band 1208 0.8982
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165621072605E+04 0.29707E-01 -0.15487E+00 2422 0.892E-01 0.675E-01
RMM: 2 -0.165633508913E+04 -0.12436E+00 -0.40147E-01 2911 0.330E-01 0.160E+00
RMM: 3 -0.165638703974E+04 -0.51951E-01 -0.63988E-02 2592 0.143E-01 0.213E+00
RMM: 4 -0.165663117583E+04 -0.24414E+00 -0.43753E-02 2551 0.108E-01 0.245E+00
RMM: 5 -0.165628913400E+04 0.34204E+00 -0.22612E-02 2492 0.824E-02 0.105E+00
RMM: 6 -0.165625916661E+04 0.29967E-01 -0.11527E-02 2509 0.607E-02 0.462E-01
RMM: 7 -0.165625694392E+04 0.22227E-02 -0.51554E-03 2497 0.411E-02 0.385E-01
RMM: 8 -0.165625421512E+04 0.27288E-02 -0.24327E-03 2451 0.303E-02 0.259E-01
RMM: 9 -0.165625377591E+04 0.43921E-03 -0.14246E-03 2486 0.240E-02 0.205E-01
RMM: 10 -0.165625804663E+04 -0.42707E-02 -0.16849E-03 2625 0.198E-02 0.269E-01
RMM: 11 -0.165625287090E+04 0.51757E-02 -0.10776E-03 2578 0.171E-02 0.133E-01
RMM: 12 -0.165625249596E+04 0.37495E-03 -0.27457E-04 2333 0.107E-02 0.492E-02
RMM: 13 -0.165625244400E+04 0.51956E-04 -0.66147E-05 2017 0.513E-03 0.187E-02
RMM: 14 -0.165625244049E+04 0.35066E-05 -0.25132E-05 1576 0.273E-03
4680 T= 1504. E= -.14736371E+04 F= -.16562524E+04 E0= -.16562507E+04 EK= 0.55793E+02 SP= 0.13E+03 SK= 0.13E-01
Information: wavefunction orthogonal band 1200 0.8886
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165635799111E+04 -0.10555E+00 -0.14644E+00 2421 0.868E-01 0.640E-01
RMM: 2 -0.165640753491E+04 -0.49544E-01 -0.39332E-01 2930 0.321E-01 0.572E-01
RMM: 3 -0.165694632036E+04 -0.53879E+00 -0.80992E-02 2580 0.152E-01 0.357E+00
RMM: 4 -0.165668230540E+04 0.26401E+00 -0.47837E-02 2467 0.124E-01 0.247E+00
RMM: 5 -0.165646199104E+04 0.22031E+00 -0.20913E-02 2511 0.843E-02 0.143E+00
RMM: 6 -0.165640178522E+04 0.60206E-01 -0.11336E-02 2491 0.616E-02 0.389E-01
RMM: 7 -0.165640313826E+04 -0.13530E-02 -0.46168E-03 2515 0.402E-02 0.371E-01
RMM: 8 -0.165640294212E+04 0.19614E-03 -0.23963E-03 2483 0.285E-02 0.318E-01
RMM: 9 -0.165640255358E+04 0.38854E-03 -0.19341E-03 2561 0.225E-02 0.264E-01
RMM: 10 -0.165640007037E+04 0.24832E-02 -0.16055E-03 2581 0.215E-02 0.169E-01
RMM: 11 -0.165639910142E+04 0.96895E-03 -0.62866E-04 2464 0.161E-02 0.759E-02
RMM: 12 -0.165639898885E+04 0.11257E-03 -0.16510E-04 2342 0.863E-03 0.401E-02
RMM: 13 -0.165639895139E+04 0.37461E-04 -0.52392E-05 1903 0.426E-03 0.230E-02
RMM: 14 -0.165639893882E+04 0.12568E-04 -0.16702E-05 1448 0.244E-03 0.135E-02
RMM: 15 -0.165639893649E+04 0.23268E-05 -0.65816E-06 1378 0.157E-03
4681 T= 1503. E= -.14736425E+04 F= -.16563989E+04 E0= -.16563998E+04 EK= 0.55746E+02 SP= 0.13E+03 SK= 0.13E-01
Information: wavefunction orthogonal band 1206 0.8939
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165656955855E+04 -0.17062E+00 -0.13911E+00 2420 0.851E-01 0.635E-01
RMM: 2 -0.165682667866E+04 -0.25712E+00 -0.39325E-01 2916 0.320E-01 0.260E+00
RMM: 3 -0.165665075489E+04 0.17592E+00 -0.59950E-02 2571 0.141E-01 0.126E+00
RMM: 4 -0.165671433405E+04 -0.63579E-01 -0.29668E-02 2613 0.912E-02 0.124E+00
RMM: 5 -0.165666454695E+04 0.49787E-01 -0.12806E-02 2492 0.610E-02 0.107E+00
RMM: 6 -0.165661258774E+04 0.51959E-01 -0.78059E-03 2520 0.476E-02 0.387E-01
RMM: 7 -0.165661125052E+04 0.13372E-02 -0.42852E-03 2567 0.349E-02 0.268E-01
RMM: 8 -0.165661362255E+04 -0.23720E-02 -0.24255E-03 2506 0.272E-02 0.303E-01
RMM: 9 -0.165661147546E+04 0.21471E-02 -0.18155E-03 2548 0.221E-02 0.270E-01
RMM: 10 -0.165660939021E+04 0.20853E-02 -0.10052E-03 2507 0.195E-02 0.132E-01
RMM: 11 -0.165660909201E+04 0.29819E-03 -0.39950E-04 2447 0.127E-02 0.806E-02
RMM: 12 -0.165660895322E+04 0.13879E-03 -0.13421E-04 2300 0.756E-03 0.467E-02
RMM: 13 -0.165660887972E+04 0.73501E-04 -0.40694E-05 1770 0.409E-03 0.173E-02
RMM: 14 -0.165660887567E+04 0.40490E-05 -0.13948E-05 1399 0.232E-03
4682 T= 1503. E= -.14736606E+04 F= -.16566089E+04 E0= -.16566090E+04 EK= 0.55747E+02 SP= 0.13E+03 SK= 0.13E-01
Information: wavefunction orthogonal band 1210 0.8869
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165656283954E+04 0.46040E-01 -0.14515E+00 2420 0.870E-01 0.681E-01
RMM: 2 -0.165727560050E+04 -0.71276E+00 -0.42473E-01 2863 0.337E-01 0.461E+00
RMM: 3 -0.165661798499E+04 0.65762E+00 -0.83041E-02 2524 0.166E-01 0.877E-01
RMM: 4 -0.165697006349E+04 -0.35208E+00 -0.51669E-02 2587 0.117E-01 0.238E+00
RMM: 5 -0.165662974743E+04 0.34032E+00 -0.24458E-02 2489 0.834E-02 0.849E-01
RMM: 6 -0.165661264553E+04 0.17102E-01 -0.12435E-02 2514 0.611E-02 0.538E-01
RMM: 7 -0.165660609037E+04 0.65552E-02 -0.53460E-03 2511 0.403E-02 0.350E-01
RMM: 8 -0.165660383193E+04 0.22584E-02 -0.24311E-03 2447 0.302E-02 0.246E-01
RMM: 9 -0.165660416991E+04 -0.33797E-03 -0.13402E-03 2456 0.237E-02 0.221E-01
RMM: 10 -0.165660317007E+04 0.99983E-03 -0.74437E-04 2458 0.175E-02 0.115E-01
RMM: 11 -0.165660438175E+04 -0.12117E-02 -0.52834E-04 2512 0.125E-02 0.146E-01
RMM: 12 -0.165660297693E+04 0.14048E-02 -0.21123E-04 2373 0.772E-03 0.422E-02
RMM: 13 -0.165660291291E+04 0.64018E-04 -0.56186E-05 1936 0.454E-03 0.178E-02
RMM: 14 -0.165660291017E+04 0.27402E-05 -0.20959E-05 1502 0.264E-03
4683 T= 1497. E= -.14736697E+04 F= -.16566029E+04 E0= -.16565986E+04 EK= 0.55539E+02 SP= 0.13E+03 SK= 0.13E-01
Information: wavefunction orthogonal band 1205 0.8885
Information: wavefunction orthogonal band 1208 0.8996
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165617734944E+04 0.42556E+00 -0.15173E+00 2420 0.895E-01 0.668E-01
RMM: 2 -0.165678374557E+04 -0.60640E+00 -0.42174E-01 2859 0.341E-01 0.422E+00
RMM: 3 -0.165623487085E+04 0.54887E+00 -0.78058E-02 2525 0.161E-01 0.914E-01
RMM: 4 -0.165669515115E+04 -0.46028E+00 -0.53995E-02 2555 0.119E-01 0.286E+00
RMM: 5 -0.165622281864E+04 0.47233E+00 -0.24197E-02 2477 0.863E-02 0.465E-01
RMM: 6 -0.165622456134E+04 -0.17427E-02 -0.10423E-02 2580 0.553E-02 0.420E-01
RMM: 7 -0.165623204345E+04 -0.74821E-02 -0.58811E-03 2508 0.393E-02 0.540E-01
RMM: 8 -0.165621864363E+04 0.13400E-01 -0.32436E-03 2492 0.329E-02 0.226E-01
RMM: 9 -0.165622288318E+04 -0.42396E-02 -0.22331E-03 2537 0.255E-02 0.309E-01
RMM: 10 -0.165621954039E+04 0.33428E-02 -0.15957E-03 2557 0.203E-02 0.236E-01
RMM: 11 -0.165621797491E+04 0.15655E-02 -0.68355E-04 2474 0.160E-02 0.946E-02
RMM: 12 -0.165621776683E+04 0.20808E-03 -0.19879E-04 2322 0.913E-03 0.433E-02
RMM: 13 -0.165621771341E+04 0.53426E-04 -0.57367E-05 1952 0.459E-03 0.213E-02
RMM: 14 -0.165621771022E+04 0.31863E-05 -0.23682E-05 1560 0.276E-03
4684 T= 1482. E= -.14736587E+04 F= -.16562177E+04 E0= -.16562110E+04 EK= 0.54976E+02 SP= 0.13E+03 SK= 0.12E-01
Information: wavefunction orthogonal band 1209 0.8983
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165553826006E+04 0.67945E+00 -0.15026E+00 2420 0.898E-01 0.667E-01
RMM: 2 -0.165566043620E+04 -0.12218E+00 -0.37697E-01 2895 0.331E-01 0.162E+00
RMM: 3 -0.165571526668E+04 -0.54830E-01 -0.60817E-02 2583 0.140E-01 0.214E+00
RMM: 4 -0.165582436284E+04 -0.10910E+00 -0.45100E-02 2505 0.116E-01 0.242E+00
RMM: 5 -0.165563069075E+04 0.19367E+00 -0.19640E-02 2491 0.804E-02 0.940E-01
RMM: 6 -0.165558782387E+04 0.42867E-01 -0.10770E-02 2512 0.570E-02 0.545E-01
RMM: 7 -0.165557796843E+04 0.98554E-02 -0.44329E-03 2477 0.396E-02 0.297E-01
RMM: 8 -0.165558439564E+04 -0.64272E-02 -0.33356E-03 2539 0.306E-02 0.373E-01
RMM: 9 -0.165557977752E+04 0.46181E-02 -0.26862E-03 2572 0.259E-02 0.294E-01
RMM: 10 -0.165557765910E+04 0.21184E-02 -0.15671E-03 2518 0.236E-02 0.213E-01
RMM: 11 -0.165557661346E+04 0.10456E-02 -0.77556E-04 2488 0.174E-02 0.103E-01
RMM: 12 -0.165557640347E+04 0.20999E-03 -0.22995E-04 2379 0.102E-02 0.390E-02
RMM: 13 -0.165557636882E+04 0.34652E-04 -0.72691E-05 2130 0.482E-03 0.299E-02
RMM: 14 -0.165557633819E+04 0.30623E-04 -0.23363E-05 1581 0.293E-03 0.149E-02
RMM: 15 -0.165557633553E+04 0.26658E-05 -0.92277E-06 1379 0.192E-03
4685 T= 1461. E= -.14736347E+04 F= -.16555763E+04 E0= -.16555738E+04 EK= 0.54188E+02 SP= 0.13E+03 SK= 0.88E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165494000002E+04 0.63634E+00 -0.14654E+00 2420 0.884E-01 0.640E-01
RMM: 2 -0.165498483105E+04 -0.44831E-01 -0.36568E-01 2912 0.325E-01 0.554E-01
RMM: 3 -0.165558235483E+04 -0.59752E+00 -0.83677E-02 2559 0.155E-01 0.354E+00
RMM: 4 -0.165505708414E+04 0.52527E+00 -0.38692E-02 2447 0.115E-01 0.117E+00
RMM: 5 -0.165503005699E+04 0.27027E-01 -0.15002E-02 2618 0.677E-02 0.145E+00
RMM: 6 -0.165498294205E+04 0.47115E-01 -0.89928E-03 2488 0.521E-02 0.428E-01
RMM: 7 -0.165498055335E+04 0.23887E-02 -0.40153E-03 2499 0.377E-02 0.308E-01
RMM: 8 -0.165498553355E+04 -0.49802E-02 -0.28537E-03 2550 0.276E-02 0.369E-01
RMM: 9 -0.165497897277E+04 0.65608E-02 -0.17889E-03 2534 0.224E-02 0.219E-01
RMM: 10 -0.165497868590E+04 0.28687E-03 -0.11420E-03 2530 0.204E-02 0.155E-01
RMM: 11 -0.165497805288E+04 0.63302E-03 -0.46802E-04 2451 0.143E-02 0.688E-02
RMM: 12 -0.165497796943E+04 0.83458E-04 -0.13168E-04 2298 0.754E-03 0.452E-02
RMM: 13 -0.165497792935E+04 0.40079E-04 -0.39087E-05 1703 0.391E-03 0.200E-02
RMM: 14 -0.165497792614E+04 0.32100E-05 -0.15361E-05 1424 0.228E-03
4686 T= 1442. E= -.14736063E+04 F= -.16549779E+04 E0= -.16549833E+04 EK= 0.53484E+02 SP= 0.13E+03 SK= 0.45E-02
Information: wavefunction orthogonal band 1209 0.8931
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165466616735E+04 0.31176E+00 -0.14314E+00 2420 0.871E-01 0.612E-01
RMM: 2 -0.165479707926E+04 -0.13091E+00 -0.35977E-01 2896 0.322E-01 0.181E+00
RMM: 3 -0.165477400414E+04 0.23075E-01 -0.55994E-02 2593 0.135E-01 0.153E+00
RMM: 4 -0.165479339957E+04 -0.19395E-01 -0.27939E-02 2601 0.894E-02 0.115E+00
RMM: 5 -0.165477270526E+04 0.20694E-01 -0.12656E-02 2496 0.602E-02 0.119E+00
RMM: 6 -0.165470956897E+04 0.63136E-01 -0.10115E-02 2538 0.528E-02 0.455E-01
RMM: 7 -0.165470735846E+04 0.22105E-02 -0.44347E-03 2490 0.391E-02 0.357E-01
RMM: 8 -0.165470856817E+04 -0.12097E-02 -0.25702E-03 2499 0.291E-02 0.311E-01
RMM: 9 -0.165470710368E+04 0.14645E-02 -0.24360E-03 2589 0.248E-02 0.294E-01
RMM: 10 -0.165470351658E+04 0.35871E-02 -0.12459E-03 2506 0.212E-02 0.998E-02
RMM: 11 -0.165470338432E+04 0.13226E-03 -0.37332E-04 2437 0.126E-02 0.724E-02
RMM: 12 -0.165470326879E+04 0.11554E-03 -0.10879E-04 2277 0.683E-03 0.321E-02
RMM: 13 -0.165470324317E+04 0.25615E-04 -0.37089E-05 1696 0.351E-03 0.147E-02
RMM: 14 -0.165470324075E+04 0.24176E-05 -0.11780E-05 1389 0.210E-03
4687 T= 1432. E= -.14735992E+04 F= -.16547032E+04 E0= -.16547149E+04 EK= 0.53136E+02 SP= 0.13E+03 SK= 0.10E-02
Information: wavefunction orthogonal band 1210 0.8833
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165480405222E+04 -0.10081E+00 -0.14255E+00 2420 0.863E-01 0.614E-01
RMM: 2 -0.165489290347E+04 -0.88851E-01 -0.37071E-01 2915 0.319E-01 0.126E+00
RMM: 3 -0.165498216930E+04 -0.89266E-01 -0.57221E-02 2597 0.134E-01 0.210E+00
RMM: 4 -0.165494714738E+04 0.35022E-01 -0.36529E-02 2513 0.105E-01 0.162E+00
RMM: 5 -0.165493111739E+04 0.16030E-01 -0.16794E-02 2493 0.741E-02 0.117E+00
RMM: 6 -0.165484801108E+04 0.83106E-01 -0.74030E-03 2528 0.469E-02 0.393E-01
RMM: 7 -0.165484513410E+04 0.28770E-02 -0.44581E-03 2506 0.377E-02 0.300E-01
RMM: 8 -0.165485002883E+04 -0.48947E-02 -0.35491E-03 2557 0.315E-02 0.403E-01
RMM: 9 -0.165484384271E+04 0.61861E-02 -0.24004E-03 2560 0.258E-02 0.220E-01
RMM: 10 -0.165484235042E+04 0.14923E-02 -0.99002E-04 2473 0.201E-02 0.121E-01
RMM: 11 -0.165484215165E+04 0.19877E-03 -0.40895E-04 2426 0.135E-02 0.729E-02
RMM: 12 -0.165484209205E+04 0.59590E-04 -0.12391E-04 2302 0.733E-03 0.438E-02
RMM: 13 -0.165484203753E+04 0.54528E-04 -0.41929E-05 1736 0.381E-03 0.188E-02
RMM: 14 -0.165484203020E+04 0.73301E-05 -0.13166E-05 1383 0.223E-03
4688 T= 1435. E= -.14735999E+04 F= -.16548420E+04 E0= -.16548563E+04 EK= 0.53252E+02 SP= 0.13E+03 SK= 0.18E-04
Information: wavefunction orthogonal band 1203 0.8902
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165531653401E+04 -0.47450E+00 -0.13923E+00 2422 0.835E-01 0.621E-01
RMM: 2 -0.165544307732E+04 -0.12654E+00 -0.37931E-01 2910 0.318E-01 0.164E+00
RMM: 3 -0.165544456133E+04 -0.14840E-02 -0.58094E-02 2583 0.136E-01 0.174E+00
RMM: 4 -0.165538949148E+04 0.55070E-01 -0.22752E-02 2513 0.902E-02 0.885E-01
RMM: 5 -0.165537502944E+04 0.14462E-01 -0.93597E-03 2497 0.575E-02 0.641E-01
RMM: 6 -0.165537328490E+04 0.17445E-02 -0.50393E-03 2597 0.349E-02 0.543E-01
RMM: 7 -0.165535948860E+04 0.13796E-01 -0.36457E-03 2543 0.317E-02 0.294E-01
RMM: 8 -0.165535970625E+04 -0.21765E-03 -0.24166E-03 2554 0.255E-02 0.311E-01
RMM: 9 -0.165535910137E+04 0.60489E-03 -0.21498E-03 2596 0.238E-02 0.277E-01
RMM: 10 -0.165535612543E+04 0.29759E-02 -0.10868E-03 2517 0.200E-02 0.106E-01
RMM: 11 -0.165535598481E+04 0.14061E-03 -0.33135E-04 2424 0.122E-02 0.635E-02
RMM: 12 -0.165535591278E+04 0.72037E-04 -0.90985E-05 2237 0.626E-03 0.347E-02
RMM: 13 -0.165535587374E+04 0.39038E-04 -0.31373E-05 1664 0.332E-03 0.147E-02
RMM: 14 -0.165535586945E+04 0.42898E-05 -0.96572E-06 1379 0.192E-03
4689 T= 1450. E= -.14736133E+04 F= -.16553559E+04 E0= -.16553703E+04 EK= 0.53788E+02 SP= 0.13E+03 SK= 0.13E-02
Information: wavefunction orthogonal band 1208 0.8842
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165603375622E+04 -0.67788E+00 -0.13793E+00 2420 0.831E-01 0.613E-01
RMM: 2 -0.165615885338E+04 -0.12510E+00 -0.36622E-01 2896 0.319E-01 0.146E+00
RMM: 3 -0.165618078790E+04 -0.21935E-01 -0.60322E-02 2583 0.137E-01 0.185E+00
RMM: 4 -0.165638412593E+04 -0.20334E+00 -0.49878E-02 2512 0.118E-01 0.285E+00
RMM: 5 -0.165616360807E+04 0.22052E+00 -0.25344E-02 2498 0.885E-02 0.111E+00
RMM: 6 -0.165607677009E+04 0.86838E-01 -0.10275E-02 2486 0.588E-02 0.369E-01
RMM: 7 -0.165607399914E+04 0.27710E-02 -0.48979E-03 2533 0.389E-02 0.277E-01
RMM: 8 -0.165607700714E+04 -0.30080E-02 -0.28698E-03 2521 0.281E-02 0.348E-01
RMM: 9 -0.165607331635E+04 0.36908E-02 -0.19607E-03 2525 0.235E-02 0.231E-01
RMM: 10 -0.165607194675E+04 0.13696E-02 -0.90443E-04 2472 0.191E-02 0.113E-01
RMM: 11 -0.165607181504E+04 0.13172E-03 -0.37987E-04 2424 0.131E-02 0.674E-02
RMM: 12 -0.165607174515E+04 0.69889E-04 -0.11312E-04 2283 0.718E-03 0.335E-02
RMM: 13 -0.165607172812E+04 0.17022E-04 -0.39643E-05 1703 0.370E-03 0.174E-02
RMM: 14 -0.165607172813E+04 -0.82218E-08 -0.14229E-05 1398 0.225E-03
4690 T= 1471. E= -.14736288E+04 F= -.16560717E+04 E0= -.16560853E+04 EK= 0.54569E+02 SP= 0.13E+03 SK= 0.33E-02
Information: wavefunction orthogonal band 1206 0.8972
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165673490231E+04 -0.66317E+00 -0.14297E+00 2420 0.855E-01 0.635E-01
RMM: 2 -0.165682079913E+04 -0.85897E-01 -0.36679E-01 2898 0.324E-01 0.113E+00
RMM: 3 -0.165695210354E+04 -0.13130E+00 -0.62937E-02 2587 0.139E-01 0.232E+00
RMM: 4 -0.165705051521E+04 -0.98412E-01 -0.37535E-02 2494 0.108E-01 0.251E+00
RMM: 5 -0.165680908642E+04 0.24143E+00 -0.17392E-02 2480 0.771E-02 0.846E-01
RMM: 6 -0.165677808251E+04 0.31004E-01 -0.80725E-03 2489 0.531E-02 0.353E-01
RMM: 7 -0.165677767052E+04 0.41199E-03 -0.44656E-03 2561 0.350E-02 0.355E-01
RMM: 8 -0.165677573678E+04 0.19337E-02 -0.25687E-03 2510 0.272E-02 0.256E-01
RMM: 9 -0.165677730849E+04 -0.15717E-02 -0.21763E-03 2582 0.233E-02 0.305E-01
RMM: 10 -0.165677341904E+04 0.38894E-02 -0.12213E-03 2518 0.207E-02 0.115E-01
RMM: 11 -0.165677324110E+04 0.17795E-03 -0.43237E-04 2433 0.138E-02 0.742E-02
RMM: 12 -0.165677314604E+04 0.95051E-04 -0.12086E-04 2294 0.748E-03 0.365E-02
RMM: 13 -0.165677312504E+04 0.21007E-04 -0.39706E-05 1704 0.379E-03 0.199E-02
RMM: 14 -0.165677312100E+04 0.40398E-05 -0.13987E-05 1404 0.229E-03
4691 T= 1492. E= -.14736408E+04 F= -.16567731E+04 E0= -.16567850E+04 EK= 0.55366E+02 SP= 0.13E+03 SK= 0.46E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165725301864E+04 -0.47989E+00 -0.14836E+00 2421 0.866E-01 0.606E-01
RMM: 2 -0.165733586892E+04 -0.82850E-01 -0.40200E-01 2922 0.331E-01 0.129E+00
RMM: 3 -0.165744568064E+04 -0.10981E+00 -0.61190E-02 2575 0.141E-01 0.218E+00
RMM: 4 -0.165760131776E+04 -0.15564E+00 -0.41592E-02 2587 0.103E-01 0.221E+00
RMM: 5 -0.165733618987E+04 0.26513E+00 -0.18197E-02 2481 0.756E-02 0.987E-01
RMM: 6 -0.165729939824E+04 0.36792E-01 -0.96997E-03 2506 0.545E-02 0.372E-01
RMM: 7 -0.165729728542E+04 0.21128E-02 -0.45652E-03 2546 0.368E-02 0.313E-01
RMM: 8 -0.165729687454E+04 0.41088E-03 -0.22390E-03 2480 0.272E-02 0.252E-01
RMM: 9 -0.165729835678E+04 -0.14822E-02 -0.20960E-03 2584 0.232E-02 0.298E-01
RMM: 10 -0.165729504133E+04 0.33155E-02 -0.14212E-03 2557 0.213E-02 0.142E-01
RMM: 11 -0.165729459777E+04 0.44355E-03 -0.49019E-04 2451 0.145E-02 0.767E-02
RMM: 12 -0.165729450377E+04 0.94003E-04 -0.13209E-04 2292 0.786E-03 0.394E-02
RMM: 13 -0.165729448980E+04 0.13971E-04 -0.39682E-05 1718 0.398E-03 0.253E-02
RMM: 14 -0.165729448510E+04 0.46958E-05 -0.14827E-05 1411 0.240E-03
4692 T= 1509. E= -.14736478E+04 F= -.16572945E+04 E0= -.16573044E+04 EK= 0.55997E+02 SP= 0.13E+03 SK= 0.45E-02
Information: wavefunction orthogonal band 1201 0.8926
Information: wavefunction orthogonal band 1204 0.8870
Information: wavefunction orthogonal band 1209 0.8719
Information: wavefunction orthogonal band 1210 0.8748
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165754881499E+04 -0.25433E+00 -0.14211E+00 2420 0.859E-01 0.618E-01
RMM: 2 -0.165767140615E+04 -0.12259E+00 -0.36788E-01 2899 0.322E-01 0.156E+00
RMM: 3 -0.165768224823E+04 -0.10842E-01 -0.57585E-02 2591 0.136E-01 0.186E+00
RMM: 4 -0.165769107587E+04 -0.88276E-02 -0.41747E-02 2542 0.107E-01 0.135E+00
RMM: 5 -0.165763442081E+04 0.56655E-01 -0.16412E-02 2473 0.749E-02 0.960E-01
RMM: 6 -0.165760424848E+04 0.30172E-01 -0.73304E-03 2537 0.439E-02 0.634E-01
RMM: 7 -0.165758833885E+04 0.15910E-01 -0.45004E-03 2516 0.375E-02 0.281E-01
RMM: 8 -0.165759675758E+04 -0.84187E-02 -0.43961E-03 2610 0.330E-02 0.517E-01
RMM: 9 -0.165758701382E+04 0.97438E-02 -0.28395E-03 2575 0.285E-02 0.188E-01
RMM: 10 -0.165758638907E+04 0.62474E-03 -0.88889E-04 2435 0.198E-02 0.121E-01
RMM: 11 -0.165758620244E+04 0.18663E-03 -0.34496E-04 2416 0.126E-02 0.762E-02
RMM: 12 -0.165758611468E+04 0.87762E-04 -0.10188E-04 2268 0.681E-03 0.297E-02
RMM: 13 -0.165758610577E+04 0.89126E-05 -0.36561E-05 1690 0.347E-03
4693 T= 1520. E= -.14736409E+04 F= -.16575861E+04 E0= -.16575946E+04 EK= 0.56404E+02 SP= 0.13E+03 SK= 0.35E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165767892146E+04 -0.92807E-01 -0.14164E+00 2420 0.854E-01 0.650E-01
RMM: 2 -0.165803184431E+04 -0.35292E+00 -0.38597E-01 2874 0.325E-01 0.290E+00
RMM: 3 -0.165775278893E+04 0.27906E+00 -0.67686E-02 2556 0.148E-01 0.129E+00
RMM: 4 -0.165799397938E+04 -0.24119E+00 -0.60175E-02 2578 0.120E-01 0.231E+00
RMM: 5 -0.165794192453E+04 0.52055E-01 -0.36100E-02 2531 0.965E-02 0.194E+00
RMM: 6 -0.165772101376E+04 0.22091E+00 -0.19267E-02 2509 0.766E-02 0.400E-01
RMM: 7 -0.165772148573E+04 -0.47197E-03 -0.81744E-03 2564 0.479E-02 0.356E-01
RMM: 8 -0.165772715599E+04 -0.56703E-02 -0.46596E-03 2522 0.350E-02 0.485E-01
RMM: 9 -0.165771706264E+04 0.10093E-01 -0.24986E-03 2500 0.283E-02 0.181E-01
RMM: 10 -0.165771649704E+04 0.56560E-03 -0.85734E-04 2423 0.194E-02 0.919E-02
RMM: 11 -0.165771641694E+04 0.80098E-04 -0.31135E-04 2417 0.121E-02 0.596E-02
RMM: 12 -0.165771637744E+04 0.39492E-04 -0.11960E-04 2349 0.641E-03 0.383E-02
RMM: 13 -0.165771635006E+04 0.27381E-04 -0.42251E-05 1771 0.378E-03 0.191E-02
RMM: 14 -0.165771634351E+04 0.65498E-05 -0.17372E-05 1454 0.244E-03
4694 T= 1527. E= -.14736312E+04 F= -.16577163E+04 E0= -.16577234E+04 EK= 0.56634E+02 SP= 0.13E+03 SK= 0.21E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165773723613E+04 -0.20886E-01 -0.14593E+00 2420 0.859E-01 0.614E-01
RMM: 2 -0.165795700344E+04 -0.21977E+00 -0.39714E-01 2892 0.327E-01 0.235E+00
RMM: 3 -0.165781629596E+04 0.14071E+00 -0.61290E-02 2568 0.142E-01 0.128E+00
RMM: 4 -0.165802257600E+04 -0.20628E+00 -0.36884E-02 2591 0.101E-01 0.212E+00
RMM: 5 -0.165780924029E+04 0.21334E+00 -0.15824E-02 2474 0.702E-02 0.835E-01
RMM: 6 -0.165778177973E+04 0.27461E-01 -0.87323E-03 2503 0.520E-02 0.367E-01
RMM: 7 -0.165778005152E+04 0.17282E-02 -0.36715E-03 2488 0.351E-02 0.346E-01
RMM: 8 -0.165778304096E+04 -0.29894E-02 -0.33262E-03 2553 0.309E-02 0.368E-01
RMM: 9 -0.165777866305E+04 0.43779E-02 -0.24365E-03 2581 0.253E-02 0.206E-01
RMM: 10 -0.165777768968E+04 0.97337E-03 -0.11475E-03 2496 0.195E-02 0.150E-01
RMM: 11 -0.165777682621E+04 0.86347E-03 -0.42005E-04 2446 0.128E-02 0.558E-02
RMM: 12 -0.165777672871E+04 0.97503E-04 -0.96695E-05 2268 0.659E-03 0.279E-02
RMM: 13 -0.165777671341E+04 0.15290E-04 -0.34070E-05 1664 0.327E-03 0.178E-02
RMM: 14 -0.165777671034E+04 0.30712E-05 -0.13222E-05 1395 0.219E-03
4695 T= 1530. E= -.14736336E+04 F= -.16577767E+04 E0= -.16577810E+04 EK= 0.56757E+02 SP= 0.13E+03 SK= 0.93E-03
Information: wavefunction orthogonal band 1208 0.8979
Information: wavefunction orthogonal band 1209 0.8899
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165780562749E+04 -0.28914E-01 -0.14620E+00 2420 0.854E-01 0.603E-01
RMM: 2 -0.165787019852E+04 -0.64571E-01 -0.39862E-01 2926 0.323E-01 0.873E-01
RMM: 3 -0.165809495054E+04 -0.22475E+00 -0.63338E-02 2564 0.141E-01 0.279E+00
RMM: 4 -0.165817949997E+04 -0.84549E-01 -0.42102E-02 2491 0.113E-01 0.293E+00
RMM: 5 -0.165788086654E+04 0.29863E+00 -0.18644E-02 2480 0.813E-02 0.743E-01
RMM: 6 -0.165785494386E+04 0.25923E-01 -0.98517E-03 2512 0.552E-02 0.432E-01
RMM: 7 -0.165785105537E+04 0.38885E-02 -0.46907E-03 2523 0.377E-02 0.322E-01
RMM: 8 -0.165785470283E+04 -0.36475E-02 -0.34788E-03 2557 0.295E-02 0.414E-01
RMM: 9 -0.165784799415E+04 0.67087E-02 -0.21336E-03 2529 0.252E-02 0.226E-01
RMM: 10 -0.165784721127E+04 0.78288E-03 -0.11571E-03 2497 0.212E-02 0.148E-01
RMM: 11 -0.165784698211E+04 0.22916E-03 -0.51529E-04 2453 0.149E-02 0.909E-02
RMM: 12 -0.165784685660E+04 0.12551E-03 -0.15442E-04 2320 0.853E-03 0.420E-02
RMM: 13 -0.165784682412E+04 0.32478E-04 -0.45332E-05 1782 0.425E-03 0.189E-02
RMM: 14 -0.165784682146E+04 0.26595E-05 -0.15092E-05 1403 0.236E-03
4696 T= 1533. E= -.14736284E+04 F= -.16578468E+04 E0= -.16578479E+04 EK= 0.56870E+02 SP= 0.13E+03 SK= 0.17E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165793540359E+04 -0.88579E-01 -0.14268E+00 2420 0.837E-01 0.599E-01
RMM: 2 -0.165808300165E+04 -0.14760E+00 -0.40360E-01 2913 0.323E-01 0.170E+00
RMM: 3 -0.165806205878E+04 0.20943E-01 -0.59124E-02 2593 0.137E-01 0.182E+00
RMM: 4 -0.165812311926E+04 -0.61060E-01 -0.48864E-02 2532 0.113E-01 0.165E+00
RMM: 5 -0.165818451313E+04 -0.61394E-01 -0.28504E-02 2521 0.884E-02 0.190E+00
RMM: 6 -0.165798595548E+04 0.19856E+00 -0.11342E-02 2484 0.596E-02 0.485E-01
RMM: 7 -0.165797828368E+04 0.76718E-02 -0.56552E-03 2535 0.420E-02 0.245E-01
RMM: 8 -0.165798238241E+04 -0.40987E-02 -0.29093E-03 2502 0.299E-02 0.345E-01
RMM: 9 -0.165797897506E+04 0.34074E-02 -0.20756E-03 2526 0.241E-02 0.235E-01
RMM: 10 -0.165797730281E+04 0.16722E-02 -0.95770E-04 2480 0.194E-02 0.111E-01
RMM: 11 -0.165797708115E+04 0.22166E-03 -0.34368E-04 2418 0.124E-02 0.681E-02
RMM: 12 -0.165797702189E+04 0.59262E-04 -0.10994E-04 2280 0.690E-03 0.331E-02
RMM: 13 -0.165797700603E+04 0.15861E-04 -0.40655E-05 1717 0.362E-03 0.152E-02
RMM: 14 -0.165797700671E+04 -0.68021E-06 -0.14432E-05 1404 0.224E-03
4697 T= 1536. E= -.14736378E+04 F= -.16579770E+04 E0= -.16579758E+04 EK= 0.56998E+02 SP= 0.13E+03 SK= 0.36E-04
Information: wavefunction orthogonal band 1205 0.8860
Information: wavefunction orthogonal band 1210 0.8922
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165800563161E+04 -0.28626E-01 -0.14089E+00 2420 0.842E-01 0.600E-01
RMM: 2 -0.165813564306E+04 -0.13001E+00 -0.37434E-01 2906 0.319E-01 0.176E+00
RMM: 3 -0.165811448255E+04 0.21161E-01 -0.56075E-02 2591 0.134E-01 0.163E+00
RMM: 4 -0.165810668883E+04 0.77937E-02 -0.27137E-02 2584 0.904E-02 0.100E+00
RMM: 5 -0.165811567828E+04 -0.89894E-02 -0.11647E-02 2517 0.580E-02 0.117E+00
RMM: 6 -0.165805055670E+04 0.65122E-01 -0.82635E-03 2509 0.485E-02 0.440E-01
RMM: 7 -0.165804787491E+04 0.26818E-02 -0.42583E-03 2535 0.358E-02 0.318E-01
RMM: 8 -0.165805764901E+04 -0.97741E-02 -0.41132E-03 2603 0.311E-02 0.497E-01
RMM: 9 -0.165804543038E+04 0.12219E-01 -0.24895E-03 2568 0.265E-02 0.181E-01
RMM: 10 -0.165804476570E+04 0.66468E-03 -0.10463E-03 2481 0.204E-02 0.111E-01
RMM: 11 -0.165804458295E+04 0.18274E-03 -0.36112E-04 2421 0.128E-02 0.738E-02
RMM: 12 -0.165804453085E+04 0.52110E-04 -0.98887E-05 2252 0.673E-03 0.387E-02
RMM: 13 -0.165804449913E+04 0.31717E-04 -0.37074E-05 1688 0.352E-03 0.156E-02
RMM: 14 -0.165804449865E+04 0.48002E-06 -0.11703E-05 1383 0.209E-03
4698 T= 1537. E= -.14736592E+04 F= -.16580445E+04 E0= -.16580429E+04 EK= 0.57017E+02 SP= 0.13E+03 SK= 0.69E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165784871754E+04 0.19578E+00 -0.15400E+00 2420 0.884E-01 0.634E-01
RMM: 2 -0.165789501987E+04 -0.46302E-01 -0.40035E-01 2913 0.333E-01 0.520E-01
RMM: 3 -0.165865712852E+04 -0.76211E+00 -0.89187E-02 2583 0.158E-01 0.475E+00
RMM: 4 -0.165800522700E+04 0.65190E+00 -0.48369E-02 2460 0.128E-01 0.170E+00
RMM: 5 -0.165797935260E+04 0.25874E-01 -0.20379E-02 2506 0.849E-02 0.126E+00
RMM: 6 -0.165789985061E+04 0.79502E-01 -0.99154E-03 2527 0.528E-02 0.456E-01
RMM: 7 -0.165789477867E+04 0.50719E-02 -0.52198E-03 2501 0.417E-02 0.344E-01
RMM: 8 -0.165789209931E+04 0.26794E-02 -0.17874E-03 2448 0.259E-02 0.214E-01
RMM: 9 -0.165789747112E+04 -0.53718E-02 -0.25178E-03 2625 0.240E-02 0.373E-01
RMM: 10 -0.165789124465E+04 0.62265E-02 -0.17400E-03 2591 0.226E-02 0.134E-01
RMM: 11 -0.165789136908E+04 -0.12444E-03 -0.78909E-04 2505 0.164E-02 0.121E-01
RMM: 12 -0.165789088153E+04 0.48756E-03 -0.22869E-04 2375 0.987E-03 0.477E-02
RMM: 13 -0.165789081313E+04 0.68402E-04 -0.55766E-05 1977 0.472E-03 0.205E-02
RMM: 14 -0.165789080877E+04 0.43607E-05 -0.19844E-05 1497 0.256E-03
4699 T= 1531. E= -.14736594E+04 F= -.16578908E+04 E0= -.16578905E+04 EK= 0.56801E+02 SP= 0.13E+03 SK= 0.20E-02
Information: wavefunction orthogonal band 1202 0.8939
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165749314121E+04 0.39767E+00 -0.16579E+00 2421 0.913E-01 0.654E-01
RMM: 2 -0.165754468641E+04 -0.51545E-01 -0.42809E-01 2894 0.348E-01 0.617E-01
RMM: 3 -0.165818493978E+04 -0.64025E+00 -0.92488E-02 2552 0.166E-01 0.429E+00
RMM: 4 -0.165774263521E+04 0.44230E+00 -0.42788E-02 2473 0.121E-01 0.212E+00
RMM: 5 -0.165756130986E+04 0.18133E+00 -0.17212E-02 2505 0.787E-02 0.714E-01
RMM: 6 -0.165754903545E+04 0.12274E-01 -0.10527E-02 2564 0.542E-02 0.485E-01
RMM: 7 -0.165754628147E+04 0.27540E-02 -0.49052E-03 2485 0.376E-02 0.410E-01
RMM: 8 -0.165754142848E+04 0.48530E-02 -0.22763E-03 2472 0.285E-02 0.281E-01
RMM: 9 -0.165754380010E+04 -0.23716E-02 -0.24079E-03 2589 0.244E-02 0.335E-01
RMM: 10 -0.165753944977E+04 0.43503E-02 -0.19154E-03 2587 0.238E-02 0.179E-01
RMM: 11 -0.165753882017E+04 0.62959E-03 -0.64529E-04 2451 0.169E-02 0.777E-02
RMM: 12 -0.165753873861E+04 0.81562E-04 -0.18639E-04 2352 0.922E-03 0.509E-02
RMM: 13 -0.165753868235E+04 0.56265E-04 -0.59345E-05 2046 0.482E-03 0.264E-02
RMM: 14 -0.165753867451E+04 0.78404E-05 -0.20081E-05 1493 0.261E-03
4700 T= 1519. E= -.14736480E+04 F= -.16575387E+04 E0= -.16575407E+04 EK= 0.56370E+02 SP= 0.13E+03 SK= 0.35E-02
Information: wavefunction orthogonal band 1195 0.8999
Information: wavefunction orthogonal band 1206 0.8879
Information: wavefunction orthogonal band 1210 0.8457
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165714561046E+04 0.39307E+00 -0.16483E+00 2420 0.921E-01 0.662E-01
RMM: 2 -0.165720704542E+04 -0.61435E-01 -0.41701E-01 2878 0.346E-01 0.913E-01
RMM: 3 -0.165758001201E+04 -0.37297E+00 -0.77534E-02 2559 0.156E-01 0.346E+00
RMM: 4 -0.165736615012E+04 0.21386E+00 -0.37131E-02 2477 0.113E-01 0.184E+00
RMM: 5 -0.165720407913E+04 0.16207E+00 -0.13254E-02 2482 0.707E-02 0.594E-01
RMM: 6 -0.165720267347E+04 0.14057E-02 -0.87834E-03 2539 0.496E-02 0.487E-01
RMM: 7 -0.165719199681E+04 0.10677E-01 -0.39899E-03 2480 0.360E-02 0.324E-01
RMM: 8 -0.165719687394E+04 -0.48771E-02 -0.29567E-03 2535 0.283E-02 0.364E-01
RMM: 9 -0.165719158143E+04 0.52925E-02 -0.22161E-03 2555 0.243E-02 0.229E-01
RMM: 10 -0.165719046793E+04 0.11135E-02 -0.12465E-03 2519 0.210E-02 0.132E-01
RMM: 11 -0.165719023997E+04 0.22796E-03 -0.58433E-04 2479 0.148E-02 0.953E-02
RMM: 12 -0.165718989341E+04 0.34656E-03 -0.16186E-04 2322 0.851E-03 0.317E-02
RMM: 13 -0.165718988201E+04 0.11397E-04 -0.47377E-05 1819 0.421E-03 0.194E-02
RMM: 14 -0.165718988241E+04 -0.39850E-06 -0.16222E-05 1432 0.244E-03
4701 T= 1508. E= -.14736228E+04 F= -.16571899E+04 E0= -.16571937E+04 EK= 0.55939E+02 SP= 0.13E+03 SK= 0.44E-02
Information: wavefunction orthogonal band 1207 0.8934
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165712183758E+04 0.68044E-01 -0.16437E+00 2420 0.926E-01 0.682E-01
RMM: 2 -0.165716285659E+04 -0.41019E-01 -0.42058E-01 2905 0.343E-01 0.363E-01
RMM: 3 -0.165764999155E+04 -0.48713E+00 -0.88145E-02 2551 0.164E-01 0.388E+00
RMM: 4 -0.165721783742E+04 0.43215E+00 -0.31526E-02 2467 0.107E-01 0.984E-01
RMM: 5 -0.165725289442E+04 -0.35057E-01 -0.18021E-02 2540 0.729E-02 0.135E+00
RMM: 6 -0.165718281331E+04 0.70081E-01 -0.92324E-03 2508 0.507E-02 0.578E-01
RMM: 7 -0.165716922129E+04 0.13592E-01 -0.53727E-03 2502 0.408E-02 0.310E-01
RMM: 8 -0.165716832514E+04 0.89616E-03 -0.18446E-03 2434 0.272E-02 0.242E-01
RMM: 9 -0.165717119494E+04 -0.28698E-02 -0.21795E-03 2585 0.236E-02 0.328E-01
RMM: 10 -0.165716710057E+04 0.40944E-02 -0.16142E-03 2576 0.223E-02 0.155E-01
RMM: 11 -0.165716662142E+04 0.47916E-03 -0.54149E-04 2449 0.152E-02 0.713E-02
RMM: 12 -0.165716650623E+04 0.11519E-03 -0.15989E-04 2315 0.799E-03 0.438E-02
RMM: 13 -0.165716644561E+04 0.60616E-04 -0.47554E-05 1820 0.418E-03 0.194E-02
RMM: 14 -0.165716644271E+04 0.29054E-05 -0.14880E-05 1432 0.226E-03
4702 T= 1505. E= -.14736067E+04 F= -.16571664E+04 E0= -.16571702E+04 EK= 0.55817E+02 SP= 0.13E+03 SK= 0.49E-02
Information: wavefunction orthogonal band 1208 0.8988
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165761372130E+04 -0.44728E+00 -0.15697E+00 2420 0.907E-01 0.643E-01
RMM: 2 -0.165773124185E+04 -0.11752E+00 -0.41208E-01 2903 0.336E-01 0.163E+00
RMM: 3 -0.165775604685E+04 -0.24805E-01 -0.61481E-02 2579 0.142E-01 0.181E+00
RMM: 4 -0.165783785237E+04 -0.81806E-01 -0.33133E-02 2631 0.926E-02 0.166E+00
RMM: 5 -0.165768684010E+04 0.15101E+00 -0.13392E-02 2467 0.643E-02 0.806E-01
RMM: 6 -0.165766230709E+04 0.24533E-01 -0.95303E-03 2527 0.506E-02 0.418E-01
RMM: 7 -0.165766287445E+04 -0.56736E-03 -0.56277E-03 2534 0.400E-02 0.382E-01
RMM: 8 -0.165766456514E+04 -0.16907E-02 -0.38311E-03 2550 0.326E-02 0.408E-01
RMM: 9 -0.165765810424E+04 0.64609E-02 -0.24571E-03 2548 0.258E-02 0.215E-01
RMM: 10 -0.165765698374E+04 0.11205E-02 -0.11283E-03 2483 0.212E-02 0.136E-01
RMM: 11 -0.165765660541E+04 0.37833E-03 -0.36206E-04 2417 0.130E-02 0.571E-02
RMM: 12 -0.165765655677E+04 0.48646E-04 -0.10397E-04 2272 0.663E-03 0.366E-02
RMM: 13 -0.165765651646E+04 0.40303E-04 -0.33169E-05 1667 0.348E-03 0.171E-02
RMM: 14 -0.165765651245E+04 0.40129E-05 -0.12566E-05 1395 0.216E-03
4703 T= 1514. E= -.14736106E+04 F= -.16576565E+04 E0= -.16576572E+04 EK= 0.56184E+02 SP= 0.13E+03 SK= 0.57E-02
Information: wavefunction orthogonal band 1210 0.8815
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165854623112E+04 -0.88971E+00 -0.15169E+00 2420 0.895E-01 0.659E-01
RMM: 2 -0.165862754495E+04 -0.81314E-01 -0.39300E-01 2896 0.327E-01 0.103E+00
RMM: 3 -0.165882510974E+04 -0.19756E+00 -0.66266E-02 2568 0.144E-01 0.254E+00
RMM: 4 -0.165915209619E+04 -0.32699E+00 -0.53661E-02 2536 0.119E-01 0.353E+00
RMM: 5 -0.165861176177E+04 0.54033E+00 -0.24743E-02 2482 0.917E-02 0.797E-01
RMM: 6 -0.165859124196E+04 0.20520E-01 -0.10894E-02 2492 0.605E-02 0.393E-01
RMM: 7 -0.165859263669E+04 -0.13947E-02 -0.51633E-03 2507 0.403E-02 0.382E-01
RMM: 8 -0.165859094051E+04 0.16962E-02 -0.27670E-03 2477 0.305E-02 0.284E-01
RMM: 9 -0.165859198833E+04 -0.10478E-02 -0.24166E-03 2575 0.241E-02 0.287E-01
RMM: 10 -0.165858777085E+04 0.42175E-02 -0.14124E-03 2552 0.203E-02 0.139E-01
RMM: 11 -0.165858726866E+04 0.50219E-03 -0.49238E-04 2450 0.145E-02 0.696E-02
RMM: 12 -0.165858718125E+04 0.87411E-04 -0.13518E-04 2291 0.787E-03 0.270E-02
RMM: 13 -0.165858716960E+04 0.11656E-04 -0.44369E-05 1718 0.377E-03 0.151E-02
RMM: 14 -0.165858716986E+04 -0.26179E-06 -0.13913E-05 1419 0.224E-03
4704 T= 1535. E= -.14736391E+04 F= -.16585872E+04 E0= -.16585828E+04 EK= 0.56953E+02 SP= 0.13E+03 SK= 0.79E-02
Information: wavefunction orthogonal band 1210 0.8732
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165956309595E+04 -0.97593E+00 -0.15163E+00 2420 0.902E-01 0.666E-01
RMM: 2 -0.165963138256E+04 -0.68287E-01 -0.38426E-01 2899 0.326E-01 0.853E-01
RMM: 3 -0.165999621243E+04 -0.36483E+00 -0.71572E-02 2570 0.147E-01 0.321E+00
RMM: 4 -0.165990144695E+04 0.94765E-01 -0.56324E-02 2508 0.125E-01 0.252E+00
RMM: 5 -0.165973266203E+04 0.16878E+00 -0.28344E-02 2497 0.933E-02 0.169E+00
RMM: 6 -0.165960686934E+04 0.12579E+00 -0.17677E-02 2500 0.748E-02 0.436E-01
RMM: 7 -0.165960601743E+04 0.85191E-03 -0.65036E-03 2508 0.455E-02 0.331E-01
RMM: 8 -0.165961400949E+04 -0.79921E-02 -0.41549E-03 2521 0.330E-02 0.437E-01
RMM: 9 -0.165960415573E+04 0.98538E-02 -0.25395E-03 2518 0.270E-02 0.219E-01
RMM: 10 -0.165960331961E+04 0.83612E-03 -0.12116E-03 2474 0.219E-02 0.168E-01
RMM: 11 -0.165960280794E+04 0.51166E-03 -0.52290E-04 2429 0.157E-02 0.695E-02
RMM: 12 -0.165960276055E+04 0.47392E-04 -0.15896E-04 2354 0.854E-03 0.447E-02
RMM: 13 -0.165960272446E+04 0.36094E-04 -0.63858E-05 2055 0.461E-03 0.259E-02
RMM: 14 -0.165960271100E+04 0.13461E-04 -0.24668E-05 1586 0.275E-03 0.171E-02
RMM: 15 -0.165960270324E+04 0.77554E-05 -0.85454E-06 1383 0.177E-03
4705 T= 1557. E= -.14736746E+04 F= -.16596027E+04 E0= -.16595937E+04 EK= 0.57764E+02 SP= 0.13E+03 SK= 0.13E-01
Information: wavefunction orthogonal band 1201 0.8999
Information: wavefunction orthogonal band 1207 0.8966
Information: wavefunction orthogonal band 1209 0.8959
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166020169107E+04 -0.59898E+00 -0.14611E+00 2421 0.895E-01 0.685E-01
RMM: 2 -0.166029007248E+04 -0.88381E-01 -0.35395E-01 2882 0.321E-01 0.127E+00
RMM: 3 -0.166048148526E+04 -0.19141E+00 -0.64661E-02 2581 0.142E-01 0.280E+00
RMM: 4 -0.166031314355E+04 0.16834E+00 -0.32883E-02 2478 0.105E-01 0.121E+00
RMM: 5 -0.166030960103E+04 0.35425E-02 -0.14007E-02 2471 0.694E-02 0.113E+00
RMM: 6 -0.166024442826E+04 0.65173E-01 -0.65079E-03 2542 0.429E-02 0.421E-01
RMM: 7 -0.166024068515E+04 0.37431E-02 -0.34208E-03 2464 0.358E-02 0.320E-01
RMM: 8 -0.166024075199E+04 -0.66837E-04 -0.21067E-03 2487 0.268E-02 0.265E-01
RMM: 9 -0.166024362731E+04 -0.28753E-02 -0.27999E-03 2657 0.259E-02 0.329E-01
RMM: 10 -0.166023933213E+04 0.42952E-02 -0.19406E-03 2616 0.217E-02 0.149E-01
RMM: 11 -0.166023854981E+04 0.78232E-03 -0.62667E-04 2478 0.147E-02 0.877E-02
RMM: 12 -0.166023835385E+04 0.19596E-03 -0.17841E-04 2313 0.880E-03 0.397E-02
RMM: 13 -0.166023832264E+04 0.31209E-04 -0.52529E-05 1936 0.438E-03 0.240E-02
RMM: 14 -0.166023830792E+04 0.14719E-04 -0.19566E-05 1501 0.253E-03 0.151E-02
RMM: 15 -0.166023830421E+04 0.37138E-05 -0.81403E-06 1382 0.175E-03
4706 T= 1567. E= -.14737037E+04 F= -.16602383E+04 E0= -.16602265E+04 EK= 0.58146E+02 SP= 0.13E+03 SK= 0.22E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166010523011E+04 0.13308E+00 -0.14890E+00 2422 0.904E-01 0.656E-01
RMM: 2 -0.166032197688E+04 -0.21675E+00 -0.35902E-01 2854 0.327E-01 0.216E+00
RMM: 3 -0.166021260164E+04 0.10938E+00 -0.64058E-02 2577 0.144E-01 0.164E+00
RMM: 4 -0.166083309402E+04 -0.62049E+00 -0.68005E-02 2566 0.123E-01 0.353E+00
RMM: 5 -0.166021003637E+04 0.62306E+00 -0.39827E-02 2527 0.104E-01 0.107E+00
RMM: 6 -0.166014484860E+04 0.65188E-01 -0.13230E-02 2478 0.670E-02 0.368E-01
RMM: 7 -0.166014976854E+04 -0.49199E-02 -0.80422E-03 2586 0.437E-02 0.445E-01
RMM: 8 -0.166014842604E+04 0.13425E-02 -0.47487E-03 2524 0.355E-02 0.426E-01
RMM: 9 -0.166014270992E+04 0.57161E-02 -0.25858E-03 2507 0.277E-02 0.216E-01
RMM: 10 -0.166014155002E+04 0.11599E-02 -0.10416E-03 2445 0.209E-02 0.111E-01
RMM: 11 -0.166014140299E+04 0.14704E-03 -0.40867E-04 2424 0.137E-02 0.754E-02
RMM: 12 -0.166014130786E+04 0.95130E-04 -0.14338E-04 2338 0.770E-03 0.435E-02
RMM: 13 -0.166014124575E+04 0.62102E-04 -0.54108E-05 1934 0.428E-03 0.212E-02
RMM: 14 -0.166014123650E+04 0.92504E-05 -0.20839E-05 1499 0.271E-03
4707 T= 1557. E= -.14736982E+04 F= -.16601412E+04 E0= -.16601274E+04 EK= 0.57765E+02 SP= 0.13E+03 SK= 0.34E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165933558223E+04 0.80566E+00 -0.15671E+00 2421 0.920E-01 0.664E-01
RMM: 2 -0.165958114969E+04 -0.24557E+00 -0.38431E-01 2846 0.336E-01 0.201E+00
RMM: 3 -0.165945013885E+04 0.13101E+00 -0.70298E-02 2548 0.149E-01 0.155E+00
RMM: 4 -0.166011914378E+04 -0.66900E+00 -0.69699E-02 2584 0.125E-01 0.408E+00
RMM: 5 -0.165945196071E+04 0.66718E+00 -0.46845E-02 2539 0.113E-01 0.131E+00
RMM: 6 -0.165937736496E+04 0.74596E-01 -0.17998E-02 2484 0.781E-02 0.412E-01
RMM: 7 -0.165937894369E+04 -0.15787E-02 -0.80731E-03 2564 0.453E-02 0.360E-01
RMM: 8 -0.165938689745E+04 -0.79538E-02 -0.51632E-03 2536 0.353E-02 0.478E-01
RMM: 9 -0.165937533583E+04 0.11562E-01 -0.28799E-03 2515 0.292E-02 0.239E-01
RMM: 10 -0.165937402791E+04 0.13079E-02 -0.14151E-03 2477 0.235E-02 0.135E-01
RMM: 11 -0.165937385472E+04 0.17319E-03 -0.56905E-04 2441 0.157E-02 0.948E-02
RMM: 12 -0.165937369039E+04 0.16434E-03 -0.25507E-04 2446 0.971E-03 0.619E-02
RMM: 13 -0.165937350914E+04 0.18125E-03 -0.71095E-05 2120 0.541E-03 0.207E-02
RMM: 14 -0.165937350454E+04 0.46018E-05 -0.29110E-05 1602 0.303E-03
4708 T= 1529. E= -.14736524E+04 F= -.16593735E+04 E0= -.16593573E+04 EK= 0.56704E+02 SP= 0.13E+03 SK= 0.43E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165840669808E+04 0.96681E+00 -0.16249E+00 2420 0.921E-01 0.668E-01
RMM: 2 -0.165856081356E+04 -0.15412E+00 -0.41751E-01 2899 0.340E-01 0.144E+00
RMM: 3 -0.165860347817E+04 -0.42665E-01 -0.69692E-02 2576 0.146E-01 0.200E+00
RMM: 4 -0.165907932239E+04 -0.47584E+00 -0.62776E-02 2541 0.125E-01 0.408E+00
RMM: 5 -0.165855574707E+04 0.52358E+00 -0.43813E-02 2527 0.111E-01 0.154E+00
RMM: 6 -0.165845538751E+04 0.10036E+00 -0.19524E-02 2488 0.821E-02 0.475E-01
RMM: 7 -0.165845179510E+04 0.35924E-02 -0.74091E-03 2517 0.469E-02 0.305E-01
RMM: 8 -0.165846013195E+04 -0.83368E-02 -0.47281E-03 2533 0.349E-02 0.459E-01
RMM: 9 -0.165845153981E+04 0.85921E-02 -0.28986E-03 2519 0.282E-02 0.272E-01
RMM: 10 -0.165844936019E+04 0.21796E-02 -0.14622E-03 2487 0.237E-02 0.162E-01
RMM: 11 -0.165844921747E+04 0.14273E-03 -0.62604E-04 2435 0.167E-02 0.970E-02
RMM: 12 -0.165844903377E+04 0.18370E-03 -0.26057E-04 2411 0.103E-02 0.553E-02
RMM: 13 -0.165844891906E+04 0.11471E-03 -0.78611E-05 2192 0.551E-03 0.275E-02
RMM: 14 -0.165844890395E+04 0.15104E-04 -0.29985E-05 1618 0.313E-03 0.156E-02
RMM: 15 -0.165844889762E+04 0.63299E-05 -0.10507E-05 1383 0.202E-03
4709 T= 1495. E= -.14736048E+04 F= -.16584489E+04 E0= -.16584290E+04 EK= 0.55469E+02 SP= 0.13E+03 SK= 0.46E-01
Information: wavefunction orthogonal band 1206 0.8999
Information: wavefunction orthogonal band 1209 0.8866
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165784177914E+04 0.60712E+00 -0.15326E+00 2420 0.889E-01 0.635E-01
RMM: 2 -0.165789375786E+04 -0.51979E-01 -0.40157E-01 2923 0.328E-01 0.619E-01
RMM: 3 -0.165834126355E+04 -0.44751E+00 -0.78974E-02 2567 0.153E-01 0.316E+00
RMM: 4 -0.165815276577E+04 0.18850E+00 -0.42396E-02 2462 0.118E-01 0.291E+00
RMM: 5 -0.165791555069E+04 0.23722E+00 -0.17083E-02 2495 0.783E-02 0.763E-01
RMM: 6 -0.165789278292E+04 0.22768E-01 -0.93010E-03 2544 0.531E-02 0.442E-01
RMM: 7 -0.165788640535E+04 0.63776E-02 -0.48334E-03 2480 0.396E-02 0.305E-01
RMM: 8 -0.165788527818E+04 0.11272E-02 -0.20104E-03 2465 0.275E-02 0.216E-01
RMM: 9 -0.165788944207E+04 -0.41639E-02 -0.23191E-03 2595 0.242E-02 0.323E-01
RMM: 10 -0.165788485907E+04 0.45830E-02 -0.17550E-03 2592 0.214E-02 0.181E-01
RMM: 11 -0.165788397730E+04 0.88177E-03 -0.54845E-04 2438 0.156E-02 0.568E-02
RMM: 12 -0.165788397050E+04 0.67923E-05 -0.15259E-04 2336 0.791E-03 0.447E-02
RMM: 13 -0.165788389356E+04 0.76941E-04 -0.53080E-05 1899 0.409E-03 0.192E-02
RMM: 14 -0.165788388750E+04 0.60623E-05 -0.15080E-05 1421 0.233E-03
4710 T= 1471. E= -.14735916E+04 F= -.16578839E+04 E0= -.16578581E+04 EK= 0.54569E+02 SP= 0.13E+03 SK= 0.42E-01
Information: wavefunction orthogonal band 1206 0.8607
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165777099097E+04 0.11290E+00 -0.14450E+00 2420 0.858E-01 0.635E-01
RMM: 2 -0.165795562242E+04 -0.18463E+00 -0.39816E-01 2909 0.321E-01 0.162E+00
RMM: 3 -0.165788377245E+04 0.71850E-01 -0.62723E-02 2558 0.141E-01 0.131E+00
RMM: 4 -0.165869504296E+04 -0.81127E+00 -0.67868E-02 2549 0.129E-01 0.510E+00
RMM: 5 -0.165784826599E+04 0.84678E+00 -0.36571E-02 2495 0.110E-01 0.934E-01
RMM: 6 -0.165781551310E+04 0.32753E-01 -0.13322E-02 2473 0.715E-02 0.369E-01
RMM: 7 -0.165782125885E+04 -0.57458E-02 -0.62713E-03 2556 0.422E-02 0.434E-01
RMM: 8 -0.165781726279E+04 0.39961E-02 -0.34294E-03 2494 0.317E-02 0.336E-01
RMM: 9 -0.165781339958E+04 0.38632E-02 -0.17714E-03 2499 0.227E-02 0.187E-01
RMM: 10 -0.165781245195E+04 0.94764E-03 -0.93633E-04 2485 0.176E-02 0.118E-01
RMM: 11 -0.165781201075E+04 0.44119E-03 -0.35959E-04 2436 0.123E-02 0.667E-02
RMM: 12 -0.165781192764E+04 0.83117E-04 -0.11531E-04 2275 0.721E-03 0.323E-02
RMM: 13 -0.165781191381E+04 0.13824E-04 -0.45064E-05 1740 0.377E-03 0.202E-02
RMM: 14 -0.165781190179E+04 0.12019E-04 -0.14901E-05 1411 0.226E-03 0.117E-02
RMM: 15 -0.165781189913E+04 0.26634E-05 -0.61685E-06 1375 0.149E-03
4711 T= 1460. E= -.14736024E+04 F= -.16578119E+04 E0= -.16577794E+04 EK= 0.54169E+02 SP= 0.13E+03 SK= 0.34E-01
Information: wavefunction orthogonal band 1209 0.8888
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165800215731E+04 -0.19026E+00 -0.14909E+00 2422 0.859E-01 0.615E-01
RMM: 2 -0.165818863403E+04 -0.18648E+00 -0.42089E-01 2912 0.327E-01 0.168E+00
RMM: 3 -0.165811704866E+04 0.71585E-01 -0.63909E-02 2574 0.142E-01 0.135E+00
RMM: 4 -0.165883400115E+04 -0.71695E+00 -0.64105E-02 2585 0.121E-01 0.454E+00
RMM: 5 -0.165809634366E+04 0.73766E+00 -0.37488E-02 2509 0.108E-01 0.115E+00
RMM: 6 -0.165804882888E+04 0.47515E-01 -0.14015E-02 2481 0.718E-02 0.344E-01
RMM: 7 -0.165805743432E+04 -0.86054E-02 -0.70125E-03 2548 0.441E-02 0.555E-01
RMM: 8 -0.165804953315E+04 0.79012E-02 -0.39938E-03 2521 0.328E-02 0.303E-01
RMM: 9 -0.165804673012E+04 0.28030E-02 -0.18477E-03 2486 0.238E-02 0.201E-01
RMM: 10 -0.165804565025E+04 0.10799E-02 -0.89563E-04 2457 0.185E-02 0.111E-01
RMM: 11 -0.165804536388E+04 0.28636E-03 -0.36566E-04 2423 0.128E-02 0.511E-02
RMM: 12 -0.165804530559E+04 0.58295E-04 -0.99243E-05 2298 0.653E-03 0.189E-02
RMM: 13 -0.165804531059E+04 -0.50009E-05 -0.38699E-05 1704 0.325E-03
4712 T= 1458. E= -.14736232E+04 F= -.16580453E+04 E0= -.16580076E+04 EK= 0.54101E+02 SP= 0.13E+03 SK= 0.26E-01
Information: wavefunction orthogonal band 1201 0.8948
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165825311212E+04 -0.20781E+00 -0.14761E+00 2421 0.861E-01 0.640E-01
RMM: 2 -0.165833278342E+04 -0.79671E-01 -0.39459E-01 2921 0.324E-01 0.997E-01
RMM: 3 -0.165850557359E+04 -0.17279E+00 -0.64516E-02 2597 0.140E-01 0.210E+00
RMM: 4 -0.165869824764E+04 -0.19267E+00 -0.50329E-02 2562 0.111E-01 0.273E+00
RMM: 5 -0.165838497293E+04 0.31327E+00 -0.22394E-02 2489 0.845E-02 0.178E+00
RMM: 6 -0.165829571265E+04 0.89260E-01 -0.14811E-02 2524 0.682E-02 0.301E-01
RMM: 7 -0.165830684564E+04 -0.11133E-01 -0.73900E-03 2545 0.453E-02 0.555E-01
RMM: 8 -0.165829634003E+04 0.10506E-01 -0.36872E-03 2496 0.328E-02 0.259E-01
RMM: 9 -0.165829604963E+04 0.29041E-03 -0.18872E-03 2496 0.241E-02 0.211E-01
RMM: 10 -0.165829438368E+04 0.16659E-02 -0.10712E-03 2479 0.198E-02 0.111E-01
RMM: 11 -0.165829419409E+04 0.18960E-03 -0.38763E-04 2425 0.131E-02 0.773E-02
RMM: 12 -0.165829407660E+04 0.11748E-03 -0.14236E-04 2324 0.756E-03 0.420E-02
RMM: 13 -0.165829402536E+04 0.51242E-04 -0.55638E-05 1867 0.409E-03 0.195E-02
RMM: 14 -0.165829402057E+04 0.47884E-05 -0.14980E-05 1415 0.237E-03
4713 T= 1458. E= -.14736298E+04 F= -.16582940E+04 E0= -.16582558E+04 EK= 0.54100E+02 SP= 0.13E+03 SK= 0.19E-01
Information: wavefunction orthogonal band 1210 0.8949
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165838704150E+04 -0.93016E-01 -0.15470E+00 2422 0.876E-01 0.661E-01
RMM: 2 -0.165845681491E+04 -0.69773E-01 -0.40285E-01 2910 0.331E-01 0.902E-01
RMM: 3 -0.165882905108E+04 -0.37224E+00 -0.72230E-02 2590 0.148E-01 0.352E+00
RMM: 4 -0.165855066536E+04 0.27839E+00 -0.49177E-02 2487 0.123E-01 0.165E+00
RMM: 5 -0.165852497247E+04 0.25693E-01 -0.23383E-02 2480 0.890E-02 0.134E+00
RMM: 6 -0.165844658853E+04 0.78384E-01 -0.88812E-03 2537 0.498E-02 0.636E-01
RMM: 7 -0.165843480043E+04 0.11788E-01 -0.58689E-03 2526 0.415E-02 0.379E-01
RMM: 8 -0.165843634896E+04 -0.15485E-02 -0.43818E-03 2552 0.337E-02 0.474E-01
RMM: 9 -0.165842979343E+04 0.65555E-02 -0.23309E-03 2501 0.283E-02 0.189E-01
RMM: 10 -0.165842987096E+04 -0.77530E-04 -0.10984E-03 2471 0.208E-02 0.170E-01
RMM: 11 -0.165842934820E+04 0.52276E-03 -0.65287E-04 2481 0.158E-02 0.945E-02
RMM: 12 -0.165842905819E+04 0.29001E-03 -0.19686E-04 2389 0.893E-03 0.485E-02
RMM: 13 -0.165842896743E+04 0.90761E-04 -0.53846E-05 1913 0.451E-03 0.207E-02
RMM: 14 -0.165842896365E+04 0.37862E-05 -0.17611E-05 1486 0.251E-03
4714 T= 1457. E= -.14736195E+04 F= -.16584290E+04 E0= -.16583964E+04 EK= 0.54039E+02 SP= 0.13E+03 SK= 0.13E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165850685933E+04 -0.77892E-01 -0.16074E+00 2421 0.894E-01 0.671E-01
RMM: 2 -0.165857367100E+04 -0.66812E-01 -0.43274E-01 2919 0.340E-01 0.771E-01
RMM: 3 -0.165899095513E+04 -0.41728E+00 -0.78806E-02 2552 0.154E-01 0.305E+00
RMM: 4 -0.165884595773E+04 0.14500E+00 -0.48621E-02 2486 0.123E-01 0.316E+00
RMM: 5 -0.165865316759E+04 0.19279E+00 -0.23217E-02 2489 0.888E-02 0.130E+00
RMM: 6 -0.165855568635E+04 0.97481E-01 -0.11201E-02 2515 0.609E-02 0.354E-01
RMM: 7 -0.165856233707E+04 -0.66507E-02 -0.59135E-03 2545 0.419E-02 0.457E-01
RMM: 8 -0.165855573321E+04 0.66039E-02 -0.35594E-03 2515 0.313E-02 0.340E-01
RMM: 9 -0.165855399916E+04 0.17341E-02 -0.20680E-03 2515 0.261E-02 0.242E-01
RMM: 10 -0.165855304697E+04 0.95219E-03 -0.12371E-03 2500 0.213E-02 0.143E-01
RMM: 11 -0.165855252680E+04 0.52017E-03 -0.49267E-04 2448 0.142E-02 0.784E-02
RMM: 12 -0.165855236346E+04 0.16334E-03 -0.14149E-04 2313 0.793E-03 0.346E-02
RMM: 13 -0.165855233859E+04 0.24864E-04 -0.48047E-05 1765 0.386E-03 0.190E-02
RMM: 14 -0.165855233480E+04 0.37982E-05 -0.17300E-05 1445 0.247E-03
4715 T= 1456. E= -.14736158E+04 F= -.16585523E+04 E0= -.16585303E+04 EK= 0.53999E+02 SP= 0.13E+03 SK= 0.84E-02
Information: wavefunction orthogonal band 1206 0.8687
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165874533523E+04 -0.19300E+00 -0.15747E+00 2421 0.891E-01 0.620E-01
RMM: 2 -0.165879334146E+04 -0.48006E-01 -0.43536E-01 2932 0.337E-01 0.446E-01
RMM: 3 -0.165951107506E+04 -0.71773E+00 -0.88440E-02 2565 0.157E-01 0.366E+00
RMM: 4 -0.165886173850E+04 0.64934E+00 -0.41704E-02 2450 0.119E-01 0.144E+00
RMM: 5 -0.165887781489E+04 -0.16076E-01 -0.18038E-02 2566 0.746E-02 0.159E+00
RMM: 6 -0.165879654536E+04 0.81270E-01 -0.92637E-03 2491 0.529E-02 0.431E-01
RMM: 7 -0.165879668629E+04 -0.14093E-03 -0.40990E-03 2464 0.394E-02 0.403E-01
RMM: 8 -0.165879788761E+04 -0.12013E-02 -0.32895E-03 2542 0.297E-02 0.399E-01
RMM: 9 -0.165879356472E+04 0.43229E-02 -0.24451E-03 2572 0.251E-02 0.242E-01
RMM: 10 -0.165879244187E+04 0.11228E-02 -0.16214E-03 2568 0.222E-02 0.189E-01
RMM: 11 -0.165879145162E+04 0.99025E-03 -0.71602E-04 2484 0.169E-02 0.866E-02
RMM: 12 -0.165879133333E+04 0.11829E-03 -0.20452E-04 2356 0.932E-03 0.551E-02
RMM: 13 -0.165879126125E+04 0.72084E-04 -0.60032E-05 1995 0.480E-03 0.265E-02
RMM: 14 -0.165879125475E+04 0.64973E-05 -0.23087E-05 1556 0.271E-03
4716 T= 1459. E= -.14736132E+04 F= -.16587913E+04 E0= -.16587818E+04 EK= 0.54112E+02 SP= 0.13E+03 SK= 0.46E-02
Information: wavefunction orthogonal band 1204 0.8921
Information: wavefunction orthogonal band 1210 0.8709
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165908859337E+04 -0.29733E+00 -0.15394E+00 2420 0.877E-01 0.660E-01
RMM: 2 -0.165914563957E+04 -0.57046E-01 -0.43412E-01 2943 0.333E-01 0.784E-01
RMM: 3 -0.165968185753E+04 -0.53622E+00 -0.80208E-02 2563 0.156E-01 0.419E+00
RMM: 4 -0.165918837486E+04 0.49348E+00 -0.36661E-02 2497 0.111E-01 0.957E-01
RMM: 5 -0.165914610526E+04 0.42270E-01 -0.13579E-02 2486 0.715E-02 0.555E-01
RMM: 6 -0.165920359866E+04 -0.57493E-01 -0.96938E-03 2567 0.481E-02 0.120E+00
RMM: 7 -0.165913831007E+04 0.65289E-01 -0.57715E-03 2531 0.403E-02 0.351E-01
RMM: 8 -0.165913860267E+04 -0.29261E-03 -0.28503E-03 2502 0.308E-02 0.351E-01
RMM: 9 -0.165913668819E+04 0.19145E-02 -0.22089E-03 2563 0.241E-02 0.260E-01
RMM: 10 -0.165913487317E+04 0.18150E-02 -0.13897E-03 2549 0.209E-02 0.168E-01
RMM: 11 -0.165913446354E+04 0.40964E-03 -0.65478E-04 2490 0.158E-02 0.122E-01
RMM: 12 -0.165913407010E+04 0.39344E-03 -0.23821E-04 2416 0.983E-03 0.531E-02
RMM: 13 -0.165913398283E+04 0.87275E-04 -0.63193E-05 2077 0.500E-03 0.258E-02
RMM: 14 -0.165913396796E+04 0.14869E-04 -0.20195E-05 1527 0.267E-03 0.149E-02
RMM: 15 -0.165913396578E+04 0.21806E-05 -0.82176E-06 1377 0.172E-03
4717 T= 1465. E= -.14736327E+04 F= -.16591340E+04 E0= -.16591370E+04 EK= 0.54344E+02 SP= 0.13E+03 SK= 0.22E-02
Information: wavefunction orthogonal band 1205 0.8879
Information: wavefunction orthogonal band 1208 0.8994
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165926345903E+04 -0.12949E+00 -0.15032E+00 2420 0.867E-01 0.652E-01
RMM: 2 -0.165937275720E+04 -0.10930E+00 -0.42868E-01 2937 0.330E-01 0.124E+00
RMM: 3 -0.165948182983E+04 -0.10907E+00 -0.65340E-02 2555 0.144E-01 0.199E+00
RMM: 4 -0.165993527425E+04 -0.45344E+00 -0.56037E-02 2582 0.118E-01 0.386E+00
RMM: 5 -0.165932813312E+04 0.60714E+00 -0.26162E-02 2480 0.938E-02 0.852E-01
RMM: 6 -0.165931662967E+04 0.11503E-01 -0.12307E-02 2532 0.624E-02 0.444E-01
RMM: 7 -0.165931063700E+04 0.59927E-02 -0.49890E-03 2511 0.397E-02 0.341E-01
RMM: 8 -0.165931439593E+04 -0.37589E-02 -0.35958E-03 2531 0.318E-02 0.366E-01
RMM: 9 -0.165930895056E+04 0.54454E-02 -0.18777E-03 2520 0.226E-02 0.182E-01
RMM: 10 -0.165930807291E+04 0.87766E-03 -0.88295E-04 2482 0.181E-02 0.128E-01
RMM: 11 -0.165930773815E+04 0.33476E-03 -0.40802E-04 2438 0.135E-02 0.690E-02
RMM: 12 -0.165930763168E+04 0.10648E-03 -0.10650E-04 2303 0.709E-03 0.289E-02
RMM: 13 -0.165930762125E+04 0.10423E-04 -0.40515E-05 1715 0.348E-03 0.171E-02
RMM: 14 -0.165930762029E+04 0.96457E-06 -0.14218E-05 1411 0.217E-03
4718 T= 1467. E= -.14736551E+04 F= -.16593076E+04 E0= -.16593214E+04 EK= 0.54435E+02 SP= 0.13E+03 SK= 0.80E-03
Information: wavefunction orthogonal band 1202 0.8994
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165900163518E+04 0.30599E+00 -0.15225E+00 2420 0.892E-01 0.687E-01
RMM: 2 -0.165915717455E+04 -0.15554E+00 -0.40070E-01 2897 0.332E-01 0.165E+00
RMM: 3 -0.165916381994E+04 -0.66454E-02 -0.70225E-02 2557 0.148E-01 0.176E+00
RMM: 4 -0.165973707905E+04 -0.57326E+00 -0.60332E-02 2574 0.120E-01 0.363E+00
RMM: 5 -0.165907271025E+04 0.66437E+00 -0.29626E-02 2490 0.957E-02 0.907E-01
RMM: 6 -0.165904869570E+04 0.24015E-01 -0.13132E-02 2520 0.639E-02 0.462E-01
RMM: 7 -0.165904765108E+04 0.10446E-02 -0.62596E-03 2519 0.438E-02 0.405E-01
RMM: 8 -0.165904710944E+04 0.54164E-03 -0.31576E-03 2488 0.321E-02 0.324E-01
RMM: 9 -0.165904585038E+04 0.12591E-02 -0.23510E-03 2558 0.244E-02 0.261E-01
RMM: 10 -0.165904350995E+04 0.23404E-02 -0.12649E-03 2508 0.209E-02 0.148E-01
RMM: 11 -0.165904313967E+04 0.37028E-03 -0.57431E-04 2473 0.150E-02 0.936E-02
RMM: 12 -0.165904288165E+04 0.25802E-03 -0.18074E-04 2338 0.888E-03 0.402E-02
RMM: 13 -0.165904283062E+04 0.51036E-04 -0.59890E-05 1955 0.445E-03 0.208E-02
RMM: 14 -0.165904282417E+04 0.64431E-05 -0.21110E-05 1524 0.273E-03
4719 T= 1459. E= -.14736549E+04 F= -.16590428E+04 E0= -.16590635E+04 EK= 0.54139E+02 SP= 0.13E+03 SK= 0.64E-04
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165832782359E+04 0.71501E+00 -0.15947E+00 2420 0.913E-01 0.679E-01
RMM: 2 -0.165840690269E+04 -0.79079E-01 -0.40524E-01 2890 0.338E-01 0.106E+00
RMM: 3 -0.165863806028E+04 -0.23116E+00 -0.71518E-02 2569 0.149E-01 0.270E+00
RMM: 4 -0.165852221501E+04 0.11585E+00 -0.29799E-02 2485 0.102E-01 0.170E+00
RMM: 5 -0.165839500841E+04 0.12721E+00 -0.12150E-02 2480 0.651E-02 0.761E-01
RMM: 6 -0.165837905825E+04 0.15950E-01 -0.86344E-03 2553 0.489E-02 0.526E-01
RMM: 7 -0.165837197816E+04 0.70801E-02 -0.37639E-03 2481 0.363E-02 0.304E-01
RMM: 8 -0.165837767931E+04 -0.57012E-02 -0.36034E-03 2585 0.308E-02 0.403E-01
RMM: 9 -0.165837173722E+04 0.59421E-02 -0.29239E-03 2602 0.277E-02 0.243E-01
RMM: 10 -0.165837029690E+04 0.14403E-02 -0.12000E-03 2481 0.218E-02 0.141E-01
RMM: 11 -0.165836997800E+04 0.31890E-03 -0.43065E-04 2431 0.138E-02 0.626E-02
RMM: 12 -0.165836990362E+04 0.74380E-04 -0.12534E-04 2315 0.718E-03 0.402E-02
RMM: 13 -0.165836985328E+04 0.50337E-04 -0.41273E-05 1741 0.380E-03 0.220E-02
RMM: 14 -0.165836984985E+04 0.34287E-05 -0.16309E-05 1419 0.248E-03
4720 T= 1442. E= -.14736224E+04 F= -.16583698E+04 E0= -.16583932E+04 EK= 0.53504E+02 SP= 0.13E+03 SK= 0.37E-03
Information: wavefunction orthogonal band 1207 0.8973
Information: wavefunction orthogonal band 1209 0.8832
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165763036543E+04 0.73949E+00 -0.15743E+00 2420 0.890E-01 0.621E-01
RMM: 2 -0.165778649689E+04 -0.15613E+00 -0.42464E-01 2901 0.341E-01 0.163E+00
RMM: 3 -0.165775163140E+04 0.34865E-01 -0.66280E-02 2592 0.145E-01 0.155E+00
RMM: 4 -0.165805095855E+04 -0.29933E+00 -0.49537E-02 2557 0.112E-01 0.285E+00
RMM: 5 -0.165775065389E+04 0.30030E+00 -0.27533E-02 2509 0.890E-02 0.121E+00
RMM: 6 -0.165767786988E+04 0.72784E-01 -0.12609E-02 2499 0.642E-02 0.444E-01
RMM: 7 -0.165768013536E+04 -0.22655E-02 -0.60128E-03 2552 0.415E-02 0.411E-01
RMM: 8 -0.165768433728E+04 -0.42019E-02 -0.49360E-03 2581 0.351E-02 0.473E-01
RMM: 9 -0.165767488644E+04 0.94508E-02 -0.27452E-03 2540 0.284E-02 0.195E-01
RMM: 10 -0.165767444421E+04 0.44222E-03 -0.13125E-03 2488 0.221E-02 0.163E-01
RMM: 11 -0.165767381225E+04 0.63197E-03 -0.52733E-04 2443 0.153E-02 0.614E-02
RMM: 12 -0.165767373864E+04 0.73605E-04 -0.18224E-04 2407 0.819E-03 0.444E-02
RMM: 13 -0.165767365709E+04 0.81547E-04 -0.52119E-05 1928 0.455E-03 0.207E-02
RMM: 14 -0.165767365156E+04 0.55314E-05 -0.20777E-05 1522 0.263E-03
4721 T= 1426. E= -.14735830E+04 F= -.16576737E+04 E0= -.16576961E+04 EK= 0.52902E+02 SP= 0.13E+03 SK= 0.31E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165739183284E+04 0.28182E+00 -0.16302E+00 2422 0.899E-01 0.606E-01
RMM: 2 -0.165761066593E+04 -0.21883E+00 -0.45925E-01 2911 0.347E-01 0.211E+00
RMM: 3 -0.165747146686E+04 0.13920E+00 -0.68358E-02 2579 0.148E-01 0.108E+00
RMM: 4 -0.165798049495E+04 -0.50903E+00 -0.52227E-02 2573 0.113E-01 0.333E+00
RMM: 5 -0.165746504392E+04 0.51545E+00 -0.28137E-02 2502 0.917E-02 0.854E-01
RMM: 6 -0.165744238544E+04 0.22658E-01 -0.11065E-02 2494 0.619E-02 0.384E-01
RMM: 7 -0.165744268586E+04 -0.30042E-03 -0.53055E-03 2553 0.387E-02 0.315E-01
RMM: 8 -0.165744457414E+04 -0.18883E-02 -0.34244E-03 2562 0.296E-02 0.308E-01
RMM: 9 -0.165744124599E+04 0.33281E-02 -0.23688E-03 2563 0.245E-02 0.262E-01
RMM: 10 -0.165743883097E+04 0.24150E-02 -0.12771E-03 2508 0.212E-02 0.135E-01
RMM: 11 -0.165743839374E+04 0.43723E-03 -0.39506E-04 2411 0.134E-02 0.563E-02
RMM: 12 -0.165743835842E+04 0.35322E-04 -0.12678E-04 2377 0.657E-03 0.340E-02
RMM: 13 -0.165743829349E+04 0.64932E-04 -0.41944E-05 1742 0.370E-03 0.160E-02
RMM: 14 -0.165743828859E+04 0.48934E-05 -0.14683E-05 1415 0.233E-03
4722 T= 1424. E= -.14735592E+04 F= -.16574383E+04 E0= -.16574569E+04 EK= 0.52811E+02 SP= 0.13E+03 SK= 0.94E-02
Information: wavefunction orthogonal band 1197 0.8973
Information: wavefunction orthogonal band 1210 0.8668
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165785282906E+04 -0.41454E+00 -0.15714E+00 2420 0.890E-01 0.619E-01
RMM: 2 -0.165794668244E+04 -0.93853E-01 -0.43711E-01 2924 0.336E-01 0.115E+00
RMM: 3 -0.165804259114E+04 -0.95909E-01 -0.67571E-02 2580 0.146E-01 0.188E+00
RMM: 4 -0.165800727581E+04 0.35315E-01 -0.24529E-02 2552 0.906E-02 0.165E+00
RMM: 5 -0.165790985420E+04 0.97422E-01 -0.93138E-03 2515 0.559E-02 0.622E-01
RMM: 6 -0.165790730134E+04 0.25529E-02 -0.65938E-03 2551 0.435E-02 0.418E-01
RMM: 7 -0.165790113808E+04 0.61633E-02 -0.38687E-03 2512 0.337E-02 0.354E-01
RMM: 8 -0.165790149783E+04 -0.35975E-03 -0.22245E-03 2509 0.275E-02 0.265E-01
RMM: 9 -0.165790226396E+04 -0.76614E-03 -0.21566E-03 2584 0.235E-02 0.283E-01
RMM: 10 -0.165789923558E+04 0.30284E-02 -0.14203E-03 2553 0.213E-02 0.167E-01
RMM: 11 -0.165789842177E+04 0.81381E-03 -0.52280E-04 2461 0.146E-02 0.628E-02
RMM: 12 -0.165789829866E+04 0.12311E-03 -0.11927E-04 2298 0.713E-03 0.305E-02
RMM: 13 -0.165789827019E+04 0.28468E-04 -0.38797E-05 1681 0.361E-03 0.162E-02
RMM: 14 -0.165789826732E+04 0.28675E-05 -0.11761E-05 1392 0.212E-03
4723 T= 1441. E= -.14735750E+04 F= -.16578983E+04 E0= -.16579129E+04 EK= 0.53442E+02 SP= 0.13E+03 SK= 0.18E-01
Information: wavefunction orthogonal band 1207 0.8986
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165873926322E+04 -0.84099E+00 -0.15031E+00 2421 0.866E-01 0.623E-01
RMM: 2 -0.165878095962E+04 -0.41696E-01 -0.41722E-01 2934 0.327E-01 0.340E-01
RMM: 3 -0.165934920139E+04 -0.56824E+00 -0.84875E-02 2578 0.154E-01 0.322E+00
RMM: 4 -0.165885456453E+04 0.49464E+00 -0.34232E-02 2463 0.107E-01 0.157E+00
RMM: 5 -0.165881677198E+04 0.37793E-01 -0.17368E-02 2521 0.756E-02 0.927E-01
RMM: 6 -0.165879430233E+04 0.22470E-01 -0.76789E-03 2621 0.441E-02 0.512E-01
RMM: 7 -0.165878609699E+04 0.82053E-02 -0.44443E-03 2509 0.365E-02 0.306E-01
RMM: 8 -0.165878435148E+04 0.17455E-02 -0.17047E-03 2463 0.252E-02 0.208E-01
RMM: 9 -0.165878903750E+04 -0.46860E-02 -0.23678E-03 2625 0.235E-02 0.355E-01
RMM: 10 -0.165878342227E+04 0.56152E-02 -0.14587E-03 2557 0.214E-02 0.142E-01
RMM: 11 -0.165878320990E+04 0.21238E-03 -0.64998E-04 2497 0.155E-02 0.761E-02
RMM: 12 -0.165878306050E+04 0.14940E-03 -0.17357E-04 2319 0.848E-03 0.387E-02
RMM: 13 -0.165878300345E+04 0.57044E-04 -0.47621E-05 1804 0.407E-03 0.179E-02
RMM: 14 -0.165878299973E+04 0.37268E-05 -0.13484E-05 1407 0.223E-03
4724 T= 1470. E= -.14736143E+04 F= -.16587830E+04 E0= -.16587958E+04 EK= 0.54530E+02 SP= 0.13E+03 SK= 0.25E-01
Information: wavefunction orthogonal band 1203 0.8884
Information: wavefunction orthogonal band 1208 0.8799
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165948370165E+04 -0.70070E+00 -0.15041E+00 2420 0.870E-01 0.663E-01
RMM: 2 -0.165959547281E+04 -0.11177E+00 -0.40737E-01 2908 0.329E-01 0.138E+00
RMM: 3 -0.165968668959E+04 -0.91217E-01 -0.67023E-02 2579 0.145E-01 0.226E+00
RMM: 4 -0.165973119584E+04 -0.44506E-01 -0.37917E-02 2492 0.110E-01 0.206E+00
RMM: 5 -0.165958108649E+04 0.15011E+00 -0.16063E-02 2477 0.736E-02 0.104E+00
RMM: 6 -0.165952923468E+04 0.51852E-01 -0.83454E-03 2502 0.518E-02 0.316E-01
RMM: 7 -0.165952796880E+04 0.12659E-02 -0.34551E-03 2494 0.350E-02 0.284E-01
RMM: 8 -0.165952772557E+04 0.24323E-03 -0.20388E-03 2496 0.262E-02 0.239E-01
RMM: 9 -0.165953130974E+04 -0.35842E-02 -0.23227E-03 2627 0.236E-02 0.341E-01
RMM: 10 -0.165952660114E+04 0.47086E-02 -0.15678E-03 2591 0.212E-02 0.131E-01
RMM: 11 -0.165952621717E+04 0.38397E-03 -0.46688E-04 2459 0.131E-02 0.850E-02
RMM: 12 -0.165952595517E+04 0.26201E-03 -0.12091E-04 2291 0.732E-03 0.280E-02
RMM: 13 -0.165952594577E+04 0.93911E-05 -0.44889E-05 1768 0.367E-03
4725 T= 1497. E= -.14736381E+04 F= -.16595259E+04 E0= -.16595382E+04 EK= 0.55524E+02 SP= 0.13E+03 SK= 0.28E-01
Information: wavefunction orthogonal band 1205 0.8927
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165973443151E+04 -0.20848E+00 -0.14730E+00 2420 0.866E-01 0.645E-01
RMM: 2 -0.165989850867E+04 -0.16408E+00 -0.37493E-01 2877 0.328E-01 0.186E+00
RMM: 3 -0.165984437249E+04 0.54136E-01 -0.63696E-02 2587 0.143E-01 0.153E+00
RMM: 4 -0.165981970016E+04 0.24672E-01 -0.24048E-02 2524 0.927E-02 0.106E+00
RMM: 5 -0.165981727833E+04 0.24218E-02 -0.10664E-02 2554 0.568E-02 0.946E-01
RMM: 6 -0.165978201868E+04 0.35260E-01 -0.66513E-03 2508 0.438E-02 0.410E-01
RMM: 7 -0.165977610350E+04 0.59152E-02 -0.38590E-03 2525 0.341E-02 0.295E-01
RMM: 8 -0.165977539088E+04 0.71262E-03 -0.20942E-03 2514 0.256E-02 0.229E-01
RMM: 9 -0.165977765846E+04 -0.22676E-02 -0.20627E-03 2616 0.220E-02 0.314E-01
RMM: 10 -0.165977367080E+04 0.39877E-02 -0.14426E-03 2580 0.208E-02 0.139E-01
RMM: 11 -0.165977314904E+04 0.52176E-03 -0.40268E-04 2444 0.129E-02 0.566E-02
RMM: 12 -0.165977312946E+04 0.19574E-04 -0.11010E-04 2301 0.677E-03 0.351E-02
RMM: 13 -0.165977309909E+04 0.30375E-04 -0.44764E-05 1769 0.355E-03 0.171E-02
RMM: 14 -0.165977309400E+04 0.50908E-05 -0.12834E-05 1413 0.216E-03
4726 T= 1511. E= -.14736342E+04 F= -.16597731E+04 E0= -.16597851E+04 EK= 0.56057E+02 SP= 0.13E+03 SK= 0.28E-01
Information: wavefunction orthogonal band 1206 0.8865
Information: wavefunction orthogonal band 1210 0.8469
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165949933249E+04 0.27377E+00 -0.14538E+00 2420 0.862E-01 0.625E-01
RMM: 2 -0.165954056140E+04 -0.41229E-01 -0.36551E-01 2894 0.325E-01 0.557E-01
RMM: 3 -0.166015135550E+04 -0.61079E+00 -0.85536E-02 2552 0.160E-01 0.421E+00
RMM: 4 -0.165961257145E+04 0.53878E+00 -0.43382E-02 2482 0.119E-01 0.119E+00
RMM: 5 -0.165954203035E+04 0.70541E-01 -0.15547E-02 2477 0.779E-02 0.434E-01
RMM: 6 -0.165961389775E+04 -0.71867E-01 -0.10088E-02 2605 0.476E-02 0.116E+00
RMM: 7 -0.165954168715E+04 0.72211E-01 -0.56780E-03 2520 0.388E-02 0.367E-01
RMM: 8 -0.165953923603E+04 0.24511E-02 -0.24311E-03 2499 0.292E-02 0.214E-01
RMM: 9 -0.165954326901E+04 -0.40330E-02 -0.23488E-03 2586 0.234E-02 0.339E-01
RMM: 10 -0.165953817092E+04 0.50981E-02 -0.13814E-03 2539 0.211E-02 0.151E-01
RMM: 11 -0.165953771656E+04 0.45436E-03 -0.55025E-04 2468 0.148E-02 0.808E-02
RMM: 12 -0.165953758081E+04 0.13576E-03 -0.15395E-04 2322 0.832E-03 0.341E-02
RMM: 13 -0.165953756273E+04 0.18075E-04 -0.59204E-05 1959 0.415E-03 0.275E-02
RMM: 14 -0.165953754812E+04 0.14608E-04 -0.17334E-05 1475 0.255E-03 0.195E-02
RMM: 15 -0.165953754124E+04 0.68783E-05 -0.64974E-06 1381 0.161E-03
4727 T= 1512. E= -.14736205E+04 F= -.16595375E+04 E0= -.16595497E+04 EK= 0.56108E+02 SP= 0.13E+03 SK= 0.26E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165889647793E+04 0.64107E+00 -0.14350E+00 2420 0.850E-01 0.610E-01
RMM: 2 -0.165901193264E+04 -0.11545E+00 -0.39342E-01 2912 0.326E-01 0.151E+00
RMM: 3 -0.165901888033E+04 -0.69477E-02 -0.58142E-02 2591 0.137E-01 0.161E+00
RMM: 4 -0.165908717106E+04 -0.68291E-01 -0.27362E-02 2586 0.900E-02 0.151E+00
RMM: 5 -0.165895976304E+04 0.12741E+00 -0.11266E-02 2479 0.596E-02 0.746E-01
RMM: 6 -0.165894042319E+04 0.19340E-01 -0.67692E-03 2509 0.447E-02 0.343E-01
RMM: 7 -0.165893883510E+04 0.15881E-02 -0.33862E-03 2491 0.341E-02 0.282E-01
RMM: 8 -0.165893968425E+04 -0.84914E-03 -0.20240E-03 2493 0.268E-02 0.278E-01
RMM: 9 -0.165894155756E+04 -0.18733E-02 -0.20698E-03 2597 0.240E-02 0.303E-01
RMM: 10 -0.165893824498E+04 0.33126E-02 -0.16125E-03 2607 0.201E-02 0.151E-01
RMM: 11 -0.165893711551E+04 0.11295E-02 -0.44024E-04 2440 0.134E-02 0.476E-02
RMM: 12 -0.165893708376E+04 0.31753E-04 -0.99777E-05 2269 0.634E-03 0.325E-02
RMM: 13 -0.165893705186E+04 0.31897E-04 -0.36553E-05 1672 0.330E-03 0.166E-02
RMM: 14 -0.165893704815E+04 0.37161E-05 -0.10748E-05 1382 0.197E-03
4728 T= 1503. E= -.14736157E+04 F= -.16589370E+04 E0= -.16589498E+04 EK= 0.55773E+02 SP= 0.13E+03 SK= 0.24E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165798408291E+04 0.95297E+00 -0.13961E+00 2421 0.834E-01 0.584E-01
RMM: 2 -0.165813239108E+04 -0.14831E+00 -0.38663E-01 2913 0.323E-01 0.177E+00
RMM: 3 -0.165808053001E+04 0.51861E-01 -0.58168E-02 2582 0.137E-01 0.138E+00
RMM: 4 -0.165835001459E+04 -0.26948E+00 -0.37866E-02 2565 0.100E-01 0.237E+00
RMM: 5 -0.165804135860E+04 0.30866E+00 -0.17584E-02 2489 0.735E-02 0.625E-01
RMM: 6 -0.165802658402E+04 0.14775E-01 -0.73289E-03 2524 0.480E-02 0.307E-01
RMM: 7 -0.165802508474E+04 0.14993E-02 -0.27722E-03 2506 0.306E-02 0.223E-01
RMM: 8 -0.165802668939E+04 -0.16047E-02 -0.21403E-03 2524 0.253E-02 0.254E-01
RMM: 9 -0.165802677445E+04 -0.85063E-04 -0.18409E-03 2590 0.215E-02 0.272E-01
RMM: 10 -0.165802429357E+04 0.24809E-02 -0.10296E-03 2531 0.180E-02 0.120E-01
RMM: 11 -0.165802381501E+04 0.47856E-03 -0.32474E-04 2414 0.116E-02 0.553E-02
RMM: 12 -0.165802375405E+04 0.60961E-04 -0.80760E-05 2189 0.595E-03 0.278E-02
RMM: 13 -0.165802374062E+04 0.13424E-04 -0.33583E-05 1650 0.321E-03 0.175E-02
RMM: 14 -0.165802373780E+04 0.28257E-05 -0.11783E-05 1384 0.210E-03
4729 T= 1486. E= -.14736106E+04 F= -.16580237E+04 E0= -.16580374E+04 EK= 0.55120E+02 SP= 0.13E+03 SK= 0.25E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165679421898E+04 0.12295E+01 -0.14890E+00 2420 0.848E-01 0.590E-01
RMM: 2 -0.165688120843E+04 -0.86989E-01 -0.42370E-01 2935 0.332E-01 0.120E+00
RMM: 3 -0.165697832042E+04 -0.97112E-01 -0.61081E-02 2582 0.140E-01 0.208E+00
RMM: 4 -0.165700744821E+04 -0.29128E-01 -0.25879E-02 2542 0.907E-02 0.177E+00
RMM: 5 -0.165684072867E+04 0.16672E+00 -0.95991E-03 2471 0.581E-02 0.371E-01
RMM: 6 -0.165684223431E+04 -0.15056E-02 -0.50056E-03 2570 0.396E-02 0.308E-01
RMM: 7 -0.165684401144E+04 -0.17771E-02 -0.34011E-03 2526 0.292E-02 0.361E-01
RMM: 8 -0.165683897107E+04 0.50404E-02 -0.19422E-03 2507 0.256E-02 0.172E-01
RMM: 9 -0.165683901148E+04 -0.40416E-04 -0.11276E-03 2496 0.201E-02 0.154E-01
RMM: 10 -0.165683862605E+04 0.38543E-03 -0.56718E-04 2475 0.148E-02 0.101E-01
RMM: 11 -0.165683888525E+04 -0.25920E-03 -0.33941E-04 2447 0.100E-02 0.111E-01
RMM: 12 -0.165683823345E+04 0.65180E-03 -0.11363E-04 2292 0.637E-03 0.307E-02
RMM: 13 -0.165683821379E+04 0.19651E-04 -0.35662E-05 1679 0.358E-03 0.187E-02
RMM: 14 -0.165683821327E+04 0.52575E-06 -0.12765E-05 1402 0.213E-03
4730 T= 1461. E= -.14735985E+04 F= -.16568382E+04 E0= -.16568517E+04 EK= 0.54211E+02 SP= 0.13E+03 SK= 0.30E-01
Information: wavefunction orthogonal band 1205 0.8998
Information: wavefunction orthogonal band 1206 0.8740
Information: wavefunction orthogonal band 1208 0.8812
Information: wavefunction orthogonal band 1210 0.8838
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165544656530E+04 0.13916E+01 -0.14747E+00 2421 0.854E-01 0.592E-01
RMM: 2 -0.165549289991E+04 -0.46335E-01 -0.39798E-01 2924 0.329E-01 0.498E-01
RMM: 3 -0.165601912455E+04 -0.52622E+00 -0.76038E-02 2554 0.149E-01 0.348E+00
RMM: 4 -0.165560497384E+04 0.41415E+00 -0.37976E-02 2461 0.114E-01 0.169E+00
RMM: 5 -0.165553429431E+04 0.70680E-01 -0.15838E-02 2552 0.722E-02 0.109E+00
RMM: 6 -0.165549248108E+04 0.41813E-01 -0.88671E-03 2498 0.510E-02 0.401E-01
RMM: 7 -0.165549042463E+04 0.20564E-02 -0.38314E-03 2492 0.365E-02 0.296E-01
RMM: 8 -0.165548949814E+04 0.92650E-03 -0.16203E-03 2450 0.247E-02 0.203E-01
RMM: 9 -0.165549453268E+04 -0.50345E-02 -0.20905E-03 2616 0.225E-02 0.303E-01
RMM: 10 -0.165548912607E+04 0.54066E-02 -0.16903E-03 2612 0.214E-02 0.151E-01
RMM: 11 -0.165548840353E+04 0.72253E-03 -0.54115E-04 2466 0.149E-02 0.689E-02
RMM: 12 -0.165548831785E+04 0.85683E-04 -0.15143E-04 2311 0.812E-03 0.404E-02
RMM: 13 -0.165548827283E+04 0.45021E-04 -0.46147E-05 1797 0.403E-03 0.191E-02
RMM: 14 -0.165548826721E+04 0.56198E-05 -0.15388E-05 1439 0.231E-03
4731 T= 1433. E= -.14735750E+04 F= -.16554883E+04 E0= -.16555004E+04 EK= 0.53179E+02 SP= 0.13E+03 SK= 0.41E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165415219911E+04 0.13361E+01 -0.14563E+00 2421 0.854E-01 0.589E-01
RMM: 2 -0.165422038698E+04 -0.68188E-01 -0.38489E-01 2912 0.329E-01 0.884E-01
RMM: 3 -0.165438353603E+04 -0.16315E+00 -0.60183E-02 2583 0.138E-01 0.224E+00
RMM: 4 -0.165446486060E+04 -0.81325E-01 -0.35524E-02 2523 0.103E-01 0.245E+00
RMM: 5 -0.165421450470E+04 0.25036E+00 -0.15569E-02 2475 0.734E-02 0.770E-01
RMM: 6 -0.165419608506E+04 0.18420E-01 -0.80235E-03 2513 0.501E-02 0.367E-01
RMM: 7 -0.165419398229E+04 0.21028E-02 -0.30983E-03 2459 0.340E-02 0.289E-01
RMM: 8 -0.165419366001E+04 0.32228E-03 -0.16787E-03 2463 0.254E-02 0.197E-01
RMM: 9 -0.165419786004E+04 -0.42000E-02 -0.19869E-03 2600 0.226E-02 0.278E-01
RMM: 10 -0.165419345790E+04 0.44021E-02 -0.16300E-03 2608 0.204E-02 0.149E-01
RMM: 11 -0.165419251487E+04 0.94303E-03 -0.46315E-04 2451 0.133E-02 0.626E-02
RMM: 12 -0.165419238877E+04 0.12610E-03 -0.10786E-04 2274 0.688E-03 0.280E-02
RMM: 13 -0.165419237294E+04 0.15830E-04 -0.35592E-05 1648 0.342E-03 0.155E-02
RMM: 14 -0.165419237153E+04 0.14149E-05 -0.12307E-05 1396 0.209E-03
4732 T= 1409. E= -.14735479E+04 F= -.16541924E+04 E0= -.16542035E+04 EK= 0.52256E+02 SP= 0.13E+03 SK= 0.60E-01
Information: wavefunction orthogonal band 1203 0.8934
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165318143095E+04 0.10109E+01 -0.14655E+00 2420 0.856E-01 0.586E-01
RMM: 2 -0.165321901997E+04 -0.37589E-01 -0.38434E-01 2916 0.329E-01 0.340E-01
RMM: 3 -0.165351344089E+04 -0.29442E+00 -0.69955E-02 2572 0.146E-01 0.286E+00
RMM: 4 -0.165329075019E+04 0.22269E+00 -0.26707E-02 2491 0.950E-02 0.131E+00
RMM: 5 -0.165322507606E+04 0.65674E-01 -0.14721E-02 2512 0.687E-02 0.408E-01
RMM: 6 -0.165322341286E+04 0.16632E-02 -0.61680E-03 2574 0.429E-02 0.272E-01
RMM: 7 -0.165322237263E+04 0.10402E-02 -0.16282E-03 2455 0.251E-02 0.173E-01
RMM: 8 -0.165325442958E+04 -0.32057E-01 -0.29852E-03 2680 0.236E-02 0.776E-01
RMM: 9 -0.165322190208E+04 0.32528E-01 -0.22684E-03 2651 0.247E-02 0.130E-01
RMM: 10 -0.165322199698E+04 -0.94907E-04 -0.67286E-04 2481 0.164E-02 0.995E-02
RMM: 11 -0.165322216470E+04 -0.16771E-03 -0.32203E-04 2427 0.956E-03 0.976E-02
RMM: 12 -0.165322157168E+04 0.59301E-03 -0.11296E-04 2278 0.648E-03 0.292E-02
RMM: 13 -0.165322155394E+04 0.17745E-04 -0.30215E-05 1631 0.331E-03 0.141E-02
RMM: 14 -0.165322155350E+04 0.43755E-06 -0.90155E-06 1383 0.182E-03
4733 T= 1394. E= -.14735285E+04 F= -.16532216E+04 E0= -.16532321E+04 EK= 0.51724E+02 SP= 0.13E+03 SK= 0.90E-01
Information: wavefunction orthogonal band 1204 0.8869
Information: wavefunction orthogonal band 1210 0.8820
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165280597117E+04 0.41558E+00 -0.14592E+00 2420 0.859E-01 0.589E-01
RMM: 2 -0.165286079135E+04 -0.54820E-01 -0.37249E-01 2917 0.326E-01 0.705E-01
RMM: 3 -0.165312991852E+04 -0.26913E+00 -0.65924E-02 2563 0.142E-01 0.252E+00
RMM: 4 -0.165299958562E+04 0.13033E+00 -0.35446E-02 2494 0.105E-01 0.167E+00
RMM: 5 -0.165289631844E+04 0.10327E+00 -0.14605E-02 2570 0.674E-02 0.134E+00
RMM: 6 -0.165284727071E+04 0.49048E-01 -0.88540E-03 2485 0.525E-02 0.339E-01
RMM: 7 -0.165284803519E+04 -0.76448E-03 -0.42714E-03 2513 0.377E-02 0.323E-01
RMM: 8 -0.165285114240E+04 -0.31072E-02 -0.29724E-03 2528 0.286E-02 0.342E-01
RMM: 9 -0.165284607929E+04 0.50631E-02 -0.19699E-03 2527 0.241E-02 0.214E-01
RMM: 10 -0.165284505760E+04 0.10217E-02 -0.10076E-03 2493 0.197E-02 0.121E-01
RMM: 11 -0.165284487565E+04 0.18195E-03 -0.44442E-04 2447 0.137E-02 0.727E-02
RMM: 12 -0.165284472123E+04 0.15442E-03 -0.15131E-04 2323 0.787E-03 0.385E-02
RMM: 13 -0.165284468177E+04 0.39464E-04 -0.45771E-05 1762 0.403E-03 0.212E-02
RMM: 14 -0.165284467370E+04 0.80631E-05 -0.14875E-05 1413 0.231E-03
4734 T= 1398. E= -.14735252E+04 F= -.16528447E+04 E0= -.16528535E+04 EK= 0.51859E+02 SP= 0.13E+03 SK= 0.13E+00
Information: wavefunction orthogonal band 1206 0.8825
Information: wavefunction orthogonal band 1208 0.8966
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165316685670E+04 -0.32217E+00 -0.13810E+00 2420 0.849E-01 0.603E-01
RMM: 2 -0.165320272397E+04 -0.35867E-01 -0.34473E-01 2910 0.314E-01 0.438E-01
RMM: 3 -0.165392666261E+04 -0.72394E+00 -0.85951E-02 2568 0.155E-01 0.435E+00
RMM: 4 -0.165329917135E+04 0.62749E+00 -0.38636E-02 2449 0.116E-01 0.126E+00
RMM: 5 -0.165323909228E+04 0.60079E-01 -0.15635E-02 2560 0.709E-02 0.104E+00
RMM: 6 -0.165320812387E+04 0.30968E-01 -0.90894E-03 2486 0.517E-02 0.396E-01
RMM: 7 -0.165320650136E+04 0.16225E-02 -0.43554E-03 2505 0.376E-02 0.325E-01
RMM: 8 -0.165320585758E+04 0.64379E-03 -0.21668E-03 2466 0.279E-02 0.285E-01
RMM: 9 -0.165320742849E+04 -0.15709E-02 -0.21365E-03 2589 0.227E-02 0.286E-01
RMM: 10 -0.165320375630E+04 0.36722E-02 -0.16994E-03 2602 0.215E-02 0.171E-01
RMM: 11 -0.165320305168E+04 0.70462E-03 -0.58502E-04 2461 0.155E-02 0.895E-02
RMM: 12 -0.165320290512E+04 0.14657E-03 -0.16088E-04 2314 0.863E-03 0.317E-02
RMM: 13 -0.165320289012E+04 0.14999E-04 -0.43003E-05 1729 0.395E-03 0.162E-02
RMM: 14 -0.165320289015E+04 -0.33411E-07 -0.13768E-05 1431 0.219E-03
4735 T= 1423. E= -.14735416E+04 F= -.16532029E+04 E0= -.16532078E+04 EK= 0.52803E+02 SP= 0.13E+03 SK= 0.17E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165409740578E+04 -0.89452E+00 -0.13329E+00 2420 0.835E-01 0.616E-01
RMM: 2 -0.165413043513E+04 -0.33029E-01 -0.34391E-01 2898 0.310E-01 0.354E-01
RMM: 3 -0.165465310458E+04 -0.52267E+00 -0.72897E-02 2548 0.150E-01 0.420E+00
RMM: 4 -0.165418258460E+04 0.47052E+00 -0.31535E-02 2469 0.106E-01 0.100E+00
RMM: 5 -0.165419725098E+04 -0.14666E-01 -0.14589E-02 2594 0.669E-02 0.111E+00
RMM: 6 -0.165414062845E+04 0.56623E-01 -0.79892E-03 2486 0.479E-02 0.481E-01
RMM: 7 -0.165413649988E+04 0.41286E-02 -0.41198E-03 2510 0.361E-02 0.305E-01
RMM: 8 -0.165413651644E+04 -0.16565E-04 -0.19891E-03 2526 0.240E-02 0.240E-01
RMM: 9 -0.165413798011E+04 -0.14637E-02 -0.22216E-03 2615 0.230E-02 0.296E-01
RMM: 10 -0.165413419591E+04 0.37842E-02 -0.14936E-03 2563 0.218E-02 0.177E-01
RMM: 11 -0.165413364486E+04 0.55104E-03 -0.56690E-04 2452 0.156E-02 0.776E-02
RMM: 12 -0.165413360245E+04 0.42414E-04 -0.17046E-04 2318 0.859E-03 0.509E-02
RMM: 13 -0.165413353606E+04 0.66390E-04 -0.48982E-05 1892 0.443E-03 0.208E-02
RMM: 14 -0.165413353087E+04 0.51921E-05 -0.16190E-05 1454 0.234E-03
4736 T= 1466. E= -.14735775E+04 F= -.16541335E+04 E0= -.16541319E+04 EK= 0.54381E+02 SP= 0.13E+03 SK= 0.19E+00
Information: wavefunction orthogonal band 1198 0.8922
Information: wavefunction orthogonal band 1209 0.8967
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165517690909E+04 -0.10434E+01 -0.13552E+00 2422 0.846E-01 0.644E-01
RMM: 2 -0.165521692160E+04 -0.40013E-01 -0.34165E-01 2892 0.311E-01 0.467E-01
RMM: 3 -0.165590509596E+04 -0.68817E+00 -0.88105E-02 2537 0.157E-01 0.346E+00
RMM: 4 -0.165526873253E+04 0.63636E+00 -0.35048E-02 2449 0.112E-01 0.153E+00
RMM: 5 -0.165523755825E+04 0.31174E-01 -0.13248E-02 2587 0.655E-02 0.844E-01
RMM: 6 -0.165522129912E+04 0.16259E-01 -0.67743E-03 2489 0.470E-02 0.435E-01
RMM: 7 -0.165521834110E+04 0.29580E-02 -0.39104E-03 2522 0.334E-02 0.346E-01
RMM: 8 -0.165521405320E+04 0.42879E-02 -0.19027E-03 2492 0.242E-02 0.198E-01
RMM: 9 -0.165521507705E+04 -0.10238E-02 -0.14454E-03 2545 0.209E-02 0.225E-01
RMM: 10 -0.165521515489E+04 -0.77838E-04 -0.15277E-03 2633 0.196E-02 0.226E-01
RMM: 11 -0.165521311536E+04 0.20395E-02 -0.81534E-04 2524 0.158E-02 0.105E-01
RMM: 12 -0.165521286010E+04 0.25526E-03 -0.20496E-04 2308 0.948E-03 0.377E-02
RMM: 13 -0.165521283593E+04 0.24177E-04 -0.43727E-05 1758 0.424E-03 0.175E-02
RMM: 14 -0.165521283372E+04 0.22053E-05 -0.15835E-05 1449 0.232E-03
4737 T= 1514. E= -.14736099E+04 F= -.16552128E+04 E0= -.16552026E+04 EK= 0.56164E+02 SP= 0.13E+03 SK= 0.20E+00
Information: wavefunction orthogonal band 1205 0.8987
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165599703370E+04 -0.78420E+00 -0.14696E+00 2420 0.886E-01 0.661E-01
RMM: 2 -0.165604449188E+04 -0.47458E-01 -0.35958E-01 2887 0.322E-01 0.550E-01
RMM: 3 -0.165663175461E+04 -0.58726E+00 -0.86237E-02 2563 0.155E-01 0.328E+00
RMM: 4 -0.165616055587E+04 0.47120E+00 -0.50059E-02 2462 0.127E-01 0.168E+00
RMM: 5 -0.165616902368E+04 -0.84678E-02 -0.22206E-02 2585 0.809E-02 0.204E+00
RMM: 6 -0.165603893561E+04 0.13009E+00 -0.13321E-02 2501 0.637E-02 0.483E-01
RMM: 7 -0.165603934402E+04 -0.40840E-03 -0.59202E-03 2512 0.446E-02 0.348E-01
RMM: 8 -0.165604442520E+04 -0.50812E-02 -0.37354E-03 2527 0.311E-02 0.442E-01
RMM: 9 -0.165603528659E+04 0.91386E-02 -0.20886E-03 2498 0.260E-02 0.171E-01
RMM: 10 -0.165603511284E+04 0.17375E-03 -0.91263E-04 2445 0.197E-02 0.126E-01
RMM: 11 -0.165603507193E+04 0.40902E-04 -0.49700E-04 2450 0.147E-02 0.936E-02
RMM: 12 -0.165603486202E+04 0.20992E-03 -0.17247E-04 2353 0.835E-03 0.531E-02
RMM: 13 -0.165603477811E+04 0.83905E-04 -0.52418E-05 1899 0.457E-03 0.223E-02
RMM: 14 -0.165603477351E+04 0.46051E-05 -0.18660E-05 1481 0.258E-03
4738 T= 1556. E= -.14736290E+04 F= -.16560348E+04 E0= -.16560170E+04 EK= 0.57712E+02 SP= 0.12E+03 SK= 0.18E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165636359063E+04 -0.32881E+00 -0.15366E+00 2420 0.907E-01 0.693E-01
RMM: 2 -0.165640005298E+04 -0.36462E-01 -0.37689E-01 2886 0.330E-01 0.359E-01
RMM: 3 -0.165700420717E+04 -0.60415E+00 -0.86081E-02 2546 0.160E-01 0.373E+00
RMM: 4 -0.165645395452E+04 0.55025E+00 -0.34762E-02 2471 0.110E-01 0.979E-01
RMM: 5 -0.165648844492E+04 -0.34490E-01 -0.17615E-02 2596 0.711E-02 0.161E+00
RMM: 6 -0.165641267327E+04 0.75772E-01 -0.84872E-03 2487 0.514E-02 0.491E-01
RMM: 7 -0.165640544502E+04 0.72282E-02 -0.45568E-03 2495 0.396E-02 0.328E-01
RMM: 8 -0.165641011374E+04 -0.46687E-02 -0.29635E-03 2517 0.294E-02 0.402E-01
RMM: 9 -0.165640539276E+04 0.47210E-02 -0.21839E-03 2537 0.246E-02 0.235E-01
RMM: 10 -0.165640489378E+04 0.49898E-03 -0.15831E-03 2553 0.223E-02 0.212E-01
RMM: 11 -0.165640360190E+04 0.12919E-02 -0.68866E-04 2469 0.168E-02 0.777E-02
RMM: 12 -0.165640346616E+04 0.13574E-03 -0.16641E-04 2313 0.864E-03 0.403E-02
RMM: 13 -0.165640344354E+04 0.22624E-04 -0.47818E-05 1796 0.425E-03 0.196E-02
RMM: 14 -0.165640344408E+04 -0.54810E-06 -0.16126E-05 1464 0.228E-03
4739 T= 1585. E= -.14736324E+04 F= -.16564034E+04 E0= -.16563823E+04 EK= 0.58786E+02 SP= 0.12E+03 SK= 0.15E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165629679773E+04 0.10665E+00 -0.16166E+00 2421 0.913E-01 0.696E-01
RMM: 2 -0.165635258095E+04 -0.55783E-01 -0.43294E-01 2901 0.341E-01 0.724E-01
RMM: 3 -0.165700863076E+04 -0.65605E+00 -0.87292E-02 2549 0.163E-01 0.452E+00
RMM: 4 -0.165643456812E+04 0.57406E+00 -0.47466E-02 2492 0.125E-01 0.130E+00
RMM: 5 -0.165641817701E+04 0.16391E-01 -0.17228E-02 2511 0.793E-02 0.120E+00
RMM: 6 -0.165634694435E+04 0.71233E-01 -0.75804E-03 2504 0.478E-02 0.435E-01
RMM: 7 -0.165634896227E+04 -0.20179E-02 -0.51706E-03 2547 0.393E-02 0.377E-01
RMM: 8 -0.165635045818E+04 -0.14959E-02 -0.38345E-03 2574 0.313E-02 0.408E-01
RMM: 9 -0.165634347399E+04 0.69842E-02 -0.18303E-03 2507 0.245E-02 0.190E-01
RMM: 10 -0.165634322659E+04 0.24739E-03 -0.11122E-03 2494 0.208E-02 0.144E-01
RMM: 11 -0.165634284289E+04 0.38370E-03 -0.50128E-04 2447 0.148E-02 0.727E-02
RMM: 12 -0.165634272267E+04 0.12022E-03 -0.13221E-04 2300 0.782E-03 0.355E-02
RMM: 13 -0.165634271297E+04 0.96944E-05 -0.46257E-05 1778 0.393E-03
4740 T= 1600. E= -.14736392E+04 F= -.16563427E+04 E0= -.16563225E+04 EK= 0.59355E+02 SP= 0.12E+03 SK= 0.11E+00
Information: wavefunction orthogonal band 1210 0.8844
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165584847127E+04 0.49425E+00 -0.17441E+00 2425 0.936E-01 0.673E-01
RMM: 2 -0.165590007341E+04 -0.51602E-01 -0.47818E-01 2927 0.352E-01 0.419E-01
RMM: 3 -0.165681384308E+04 -0.91377E+00 -0.10732E-01 2568 0.173E-01 0.420E+00
RMM: 4 -0.165602501625E+04 0.78883E+00 -0.50664E-02 2458 0.131E-01 0.209E+00
RMM: 5 -0.165599748900E+04 0.27527E-01 -0.23011E-02 2558 0.851E-02 0.150E+00
RMM: 6 -0.165590497702E+04 0.92512E-01 -0.11914E-02 2505 0.597E-02 0.418E-01
RMM: 7 -0.165590577695E+04 -0.79993E-03 -0.53857E-03 2525 0.421E-02 0.428E-01
RMM: 8 -0.165590632668E+04 -0.54973E-03 -0.36935E-03 2533 0.319E-02 0.394E-01
RMM: 9 -0.165590190165E+04 0.44250E-02 -0.25806E-03 2554 0.260E-02 0.257E-01
RMM: 10 -0.165590011925E+04 0.17824E-02 -0.14785E-03 2517 0.223E-02 0.175E-01
RMM: 11 -0.165589956375E+04 0.55550E-03 -0.62425E-04 2447 0.168E-02 0.884E-02
RMM: 12 -0.165589946755E+04 0.96195E-04 -0.20036E-04 2349 0.941E-03 0.473E-02
RMM: 13 -0.165589942580E+04 0.41754E-04 -0.58877E-05 1996 0.488E-03 0.245E-02
RMM: 14 -0.165589942467E+04 0.11320E-05 -0.21872E-05 1530 0.275E-03
4741 T= 1603. E= -.14736382E+04 F= -.16558994E+04 E0= -.16558819E+04 EK= 0.59455E+02 SP= 0.12E+03 SK= 0.78E-01
Information: wavefunction orthogonal band 1204 0.8628
Information: wavefunction orthogonal band 1208 0.8781
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165509836532E+04 0.80106E+00 -0.17236E+00 2424 0.951E-01 0.700E-01
RMM: 2 -0.165515575494E+04 -0.57390E-01 -0.44553E-01 2917 0.351E-01 0.701E-01
RMM: 3 -0.165577753366E+04 -0.62178E+00 -0.94293E-02 2532 0.170E-01 0.397E+00
RMM: 4 -0.165540836490E+04 0.36917E+00 -0.49031E-02 2492 0.127E-01 0.277E+00
RMM: 5 -0.165519227208E+04 0.21609E+00 -0.20301E-02 2507 0.854E-02 0.920E-01
RMM: 6 -0.165514975650E+04 0.42516E-01 -0.10369E-02 2527 0.564E-02 0.419E-01
RMM: 7 -0.165514995248E+04 -0.19598E-03 -0.45895E-03 2475 0.402E-02 0.393E-01
RMM: 8 -0.165515625794E+04 -0.63055E-02 -0.39731E-03 2562 0.333E-02 0.450E-01
RMM: 9 -0.165514736988E+04 0.88881E-02 -0.25160E-03 2549 0.267E-02 0.232E-01
RMM: 10 -0.165514659606E+04 0.77382E-03 -0.14801E-03 2509 0.232E-02 0.177E-01
RMM: 11 -0.165514583540E+04 0.76066E-03 -0.66772E-04 2461 0.167E-02 0.882E-02
RMM: 12 -0.165514566694E+04 0.16846E-03 -0.17973E-04 2330 0.915E-03 0.560E-02
RMM: 13 -0.165514561538E+04 0.51556E-04 -0.57689E-05 1963 0.470E-03 0.247E-02
RMM: 14 -0.165514561704E+04 -0.16594E-05 -0.21878E-05 1515 0.272E-03
4742 T= 1595. E= -.14736273E+04 F= -.16551456E+04 E0= -.16551303E+04 EK= 0.59154E+02 SP= 0.12E+03 SK= 0.50E-01
Information: wavefunction orthogonal band 1203 0.8814
Information: wavefunction orthogonal band 1209 0.8875
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165420722940E+04 0.93839E+00 -0.16799E+00 2421 0.955E-01 0.736E-01
RMM: 2 -0.165426165193E+04 -0.54423E-01 -0.41679E-01 2908 0.346E-01 0.685E-01
RMM: 3 -0.165510196997E+04 -0.84032E+00 -0.95931E-02 2558 0.168E-01 0.492E+00
RMM: 4 -0.165442309549E+04 0.67887E+00 -0.49157E-02 2462 0.132E-01 0.181E+00
RMM: 5 -0.165431163056E+04 0.11146E+00 -0.20273E-02 2517 0.838E-02 0.116E+00
RMM: 6 -0.165425694530E+04 0.54685E-01 -0.11114E-02 2508 0.573E-02 0.447E-01
RMM: 7 -0.165425695470E+04 -0.94003E-05 -0.52678E-03 2517 0.420E-02 0.359E-01
RMM: 8 -0.165425749578E+04 -0.54108E-03 -0.35384E-03 2530 0.309E-02 0.360E-01
RMM: 9 -0.165425313336E+04 0.43624E-02 -0.22425E-03 2526 0.258E-02 0.242E-01
RMM: 10 -0.165425180794E+04 0.13254E-02 -0.12563E-03 2498 0.216E-02 0.136E-01
RMM: 11 -0.165425146603E+04 0.34191E-03 -0.52343E-04 2455 0.150E-02 0.712E-02
RMM: 12 -0.165425138510E+04 0.80930E-04 -0.15927E-04 2338 0.809E-03 0.484E-02
RMM: 13 -0.165425130609E+04 0.79009E-04 -0.57357E-05 1997 0.448E-03 0.260E-02
RMM: 14 -0.165425129399E+04 0.12100E-04 -0.19799E-05 1521 0.277E-03 0.171E-02
RMM: 15 -0.165425129030E+04 0.36839E-05 -0.78380E-06 1382 0.179E-03
4743 T= 1580. E= -.14736176E+04 F= -.16542513E+04 E0= -.16542391E+04 EK= 0.58616E+02 SP= 0.12E+03 SK= 0.31E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165339778698E+04 0.85351E+00 -0.17509E+00 2421 0.972E-01 0.723E-01
RMM: 2 -0.165344290864E+04 -0.45122E-01 -0.43460E-01 2915 0.352E-01 0.409E-01
RMM: 3 -0.165433953840E+04 -0.89663E+00 -0.10981E-01 2566 0.174E-01 0.405E+00
RMM: 4 -0.165351209586E+04 0.82744E+00 -0.49888E-02 2453 0.129E-01 0.159E+00
RMM: 5 -0.165353674614E+04 -0.24650E-01 -0.22738E-02 2565 0.839E-02 0.156E+00
RMM: 6 -0.165346585502E+04 0.70891E-01 -0.12318E-02 2562 0.560E-02 0.634E-01
RMM: 7 -0.165344790646E+04 0.17949E-01 -0.60567E-03 2497 0.446E-02 0.353E-01
RMM: 8 -0.165344736177E+04 0.54469E-03 -0.22951E-03 2464 0.287E-02 0.310E-01
RMM: 9 -0.165344761088E+04 -0.24911E-03 -0.22544E-03 2553 0.252E-02 0.292E-01
RMM: 10 -0.165344493585E+04 0.26750E-02 -0.16451E-03 2540 0.233E-02 0.221E-01
RMM: 11 -0.165344408289E+04 0.85296E-03 -0.67895E-04 2455 0.173E-02 0.739E-02
RMM: 12 -0.165344398977E+04 0.93115E-04 -0.17339E-04 2322 0.889E-03 0.420E-02
RMM: 13 -0.165344396037E+04 0.29396E-04 -0.50660E-05 1818 0.445E-03 0.195E-02
RMM: 14 -0.165344395925E+04 0.11248E-05 -0.19108E-05 1498 0.247E-03
4744 T= 1566. E= -.14736047E+04 F= -.16534440E+04 E0= -.16534375E+04 EK= 0.58089E+02 SP= 0.12E+03 SK= 0.18E-01
Information: wavefunction orthogonal band 1205 0.8830
Information: wavefunction orthogonal band 1208 0.8811
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165290635762E+04 0.53760E+00 -0.17138E+00 2421 0.974E-01 0.704E-01
RMM: 2 -0.165295343378E+04 -0.47076E-01 -0.40927E-01 2902 0.347E-01 0.638E-01
RMM: 3 -0.165381525581E+04 -0.86182E+00 -0.10015E-01 2553 0.174E-01 0.524E+00
RMM: 4 -0.165301440691E+04 0.80085E+00 -0.48498E-02 2470 0.128E-01 0.962E-01
RMM: 5 -0.165299022080E+04 0.24186E-01 -0.16027E-02 2534 0.768E-02 0.897E-01
RMM: 6 -0.165296325166E+04 0.26969E-01 -0.72603E-03 2522 0.452E-02 0.624E-01
RMM: 7 -0.165295293927E+04 0.10312E-01 -0.56047E-03 2533 0.420E-02 0.358E-01
RMM: 8 -0.165295503166E+04 -0.20924E-02 -0.29484E-03 2512 0.306E-02 0.355E-01
RMM: 9 -0.165295202061E+04 0.30111E-02 -0.19179E-03 2526 0.229E-02 0.258E-01
RMM: 10 -0.165294999752E+04 0.20231E-02 -0.12431E-03 2504 0.221E-02 0.134E-01
RMM: 11 -0.165294977671E+04 0.22081E-03 -0.52440E-04 2442 0.154E-02 0.903E-02
RMM: 12 -0.165294966501E+04 0.11170E-03 -0.15540E-04 2299 0.854E-03 0.403E-02
RMM: 13 -0.165294964561E+04 0.19400E-04 -0.48124E-05 1809 0.421E-03 0.230E-02
RMM: 14 -0.165294964239E+04 0.32217E-05 -0.17372E-05 1473 0.257E-03
4745 T= 1558. E= -.14735911E+04 F= -.16529496E+04 E0= -.16529504E+04 EK= 0.57811E+02 SP= 0.12E+03 SK= 0.10E-01
Information: wavefunction orthogonal band 1210 0.8696
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165286122190E+04 0.88424E-01 -0.16485E+00 2421 0.954E-01 0.686E-01
RMM: 2 -0.165290136614E+04 -0.40144E-01 -0.38826E-01 2887 0.342E-01 0.483E-01
RMM: 3 -0.165397757552E+04 -0.10762E+01 -0.10698E-01 2544 0.178E-01 0.577E+00
RMM: 4 -0.165291960829E+04 0.10580E+01 -0.44154E-02 2447 0.128E-01 0.638E-01
RMM: 5 -0.165295986116E+04 -0.40253E-01 -0.17344E-02 2600 0.750E-02 0.110E+00
RMM: 6 -0.165292236380E+04 0.37497E-01 -0.91422E-03 2486 0.503E-02 0.598E-01
RMM: 7 -0.165290558724E+04 0.16777E-01 -0.50166E-03 2481 0.411E-02 0.321E-01
RMM: 8 -0.165290637613E+04 -0.78889E-03 -0.29949E-03 2518 0.301E-02 0.334E-01
RMM: 9 -0.165290696339E+04 -0.58725E-03 -0.27162E-03 2602 0.259E-02 0.309E-01
RMM: 10 -0.165290295807E+04 0.40053E-02 -0.16538E-03 2553 0.220E-02 0.151E-01
RMM: 11 -0.165290248481E+04 0.47326E-03 -0.58450E-04 2440 0.158E-02 0.883E-02
RMM: 12 -0.165290237583E+04 0.10898E-03 -0.16475E-04 2306 0.874E-03 0.491E-02
RMM: 13 -0.165290233967E+04 0.36156E-04 -0.52415E-05 1887 0.436E-03 0.253E-02
RMM: 14 -0.165290233233E+04 0.73363E-05 -0.16996E-05 1462 0.256E-03
4746 T= 1561. E= -.14735870E+04 F= -.16529023E+04 E0= -.16529073E+04 EK= 0.57914E+02 SP= 0.12E+03 SK= 0.47E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165328313050E+04 -0.38079E+00 -0.16830E+00 2422 0.952E-01 0.698E-01
RMM: 2 -0.165336153918E+04 -0.78409E-01 -0.41401E-01 2891 0.348E-01 0.114E+00
RMM: 3 -0.165362109174E+04 -0.25955E+00 -0.72814E-02 2567 0.153E-01 0.302E+00
RMM: 4 -0.165342815232E+04 0.19294E+00 -0.32475E-02 2517 0.103E-01 0.148E+00
RMM: 5 -0.165335956502E+04 0.68587E-01 -0.12385E-02 2511 0.643E-02 0.809E-01
RMM: 6 -0.165334000510E+04 0.19560E-01 -0.93073E-03 2575 0.486E-02 0.489E-01
RMM: 7 -0.165332981411E+04 0.10191E-01 -0.49824E-03 2493 0.398E-02 0.351E-01
RMM: 8 -0.165333429437E+04 -0.44803E-02 -0.32999E-03 2531 0.317E-02 0.389E-01
RMM: 9 -0.165332971248E+04 0.45819E-02 -0.25856E-03 2563 0.262E-02 0.288E-01
RMM: 10 -0.165332736883E+04 0.23437E-02 -0.15339E-03 2520 0.235E-02 0.154E-01
RMM: 11 -0.165332683633E+04 0.53249E-03 -0.51078E-04 2421 0.152E-02 0.756E-02
RMM: 12 -0.165332673876E+04 0.97573E-04 -0.13915E-04 2295 0.817E-03 0.385E-02
RMM: 13 -0.165332671829E+04 0.20463E-04 -0.41211E-05 1767 0.396E-03 0.224E-02
RMM: 14 -0.165332671225E+04 0.60394E-05 -0.16997E-05 1455 0.248E-03
4747 T= 1575. E= -.14735968E+04 F= -.16533267E+04 E0= -.16533303E+04 EK= 0.58418E+02 SP= 0.12E+03 SK= 0.94E-03
Information: wavefunction orthogonal band 1197 0.8982
Information: wavefunction orthogonal band 1209 0.8902
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165413478604E+04 -0.80807E+00 -0.17474E+00 2422 0.974E-01 0.697E-01
RMM: 2 -0.165421080683E+04 -0.76021E-01 -0.40954E-01 2880 0.353E-01 0.820E-01
RMM: 3 -0.165454188954E+04 -0.33108E+00 -0.81112E-02 2575 0.156E-01 0.270E+00
RMM: 4 -0.165428740687E+04 0.25448E+00 -0.47868E-02 2468 0.124E-01 0.172E+00
RMM: 5 -0.165437562011E+04 -0.88213E-01 -0.22507E-02 2499 0.856E-02 0.239E+00
RMM: 6 -0.165418124858E+04 0.19437E+00 -0.10913E-02 2478 0.607E-02 0.420E-01
RMM: 7 -0.165418133660E+04 -0.88023E-04 -0.65582E-03 2524 0.456E-02 0.342E-01
RMM: 8 -0.165418192567E+04 -0.58907E-03 -0.30224E-03 2475 0.325E-02 0.328E-01
RMM: 9 -0.165418604093E+04 -0.41153E-02 -0.26464E-03 2556 0.259E-02 0.362E-01
RMM: 10 -0.165417879201E+04 0.72489E-02 -0.16332E-03 2525 0.236E-02 0.155E-01
RMM: 11 -0.165417827287E+04 0.51914E-03 -0.62217E-04 2451 0.165E-02 0.917E-02
RMM: 12 -0.165417817769E+04 0.95177E-04 -0.19083E-04 2317 0.940E-03 0.449E-02
RMM: 13 -0.165417814389E+04 0.33799E-04 -0.57001E-05 1946 0.461E-03 0.225E-02
RMM: 14 -0.165417813915E+04 0.47470E-05 -0.22450E-05 1553 0.272E-03
4748 T= 1598. E= -.14736095E+04 F= -.16541781E+04 E0= -.16541772E+04 EK= 0.59274E+02 SP= 0.12E+03 SK= 0.29E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165528687755E+04 -0.11087E+01 -0.17580E+00 2422 0.978E-01 0.685E-01
RMM: 2 -0.165540327242E+04 -0.11639E+00 -0.41509E-01 2868 0.356E-01 0.120E+00
RMM: 3 -0.165551240774E+04 -0.10914E+00 -0.75940E-02 2573 0.154E-01 0.199E+00
RMM: 4 -0.165544145515E+04 0.70953E-01 -0.34651E-02 2473 0.109E-01 0.145E+00
RMM: 5 -0.165543368263E+04 0.77725E-02 -0.16643E-02 2570 0.695E-02 0.202E+00
RMM: 6 -0.165533356894E+04 0.10011E+00 -0.10226E-02 2494 0.571E-02 0.367E-01
RMM: 7 -0.165534184095E+04 -0.82720E-02 -0.56164E-03 2513 0.424E-02 0.516E-01
RMM: 8 -0.165533672001E+04 0.51209E-02 -0.42569E-03 2545 0.346E-02 0.374E-01
RMM: 9 -0.165533313626E+04 0.35837E-02 -0.29840E-03 2563 0.283E-02 0.225E-01
RMM: 10 -0.165533112404E+04 0.20122E-02 -0.10807E-03 2452 0.211E-02 0.106E-01
RMM: 11 -0.165533085903E+04 0.26500E-03 -0.34479E-04 2417 0.124E-02 0.652E-02
RMM: 12 -0.165533073444E+04 0.12459E-03 -0.10200E-04 2275 0.674E-03 0.277E-02
RMM: 13 -0.165533074637E+04 -0.11927E-04 -0.40173E-05 1701 0.352E-03 0.297E-02
RMM: 14 -0.165533072534E+04 0.21030E-04 -0.16000E-05 1432 0.241E-03 0.130E-02
RMM: 15 -0.165533072416E+04 0.11818E-05 -0.73221E-06 1383 0.166E-03
4749 T= 1626. E= -.14736236E+04 F= -.16553307E+04 E0= -.16553256E+04 EK= 0.60334E+02 SP= 0.12E+03 SK= 0.62E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165657828831E+04 -0.12476E+01 -0.18379E+00 2421 0.982E-01 0.703E-01
RMM: 2 -0.165663323305E+04 -0.54945E-01 -0.47442E-01 2906 0.364E-01 0.500E-01
RMM: 3 -0.165759764035E+04 -0.96441E+00 -0.10678E-01 2568 0.174E-01 0.473E+00
RMM: 4 -0.165678070176E+04 0.81694E+00 -0.55193E-02 2460 0.136E-01 0.204E+00
RMM: 5 -0.165678194461E+04 -0.12429E-02 -0.27559E-02 2530 0.920E-02 0.192E+00
RMM: 6 -0.165663204478E+04 0.14990E+00 -0.14881E-02 2495 0.679E-02 0.427E-01
RMM: 7 -0.165663718582E+04 -0.51410E-02 -0.69213E-03 2537 0.469E-02 0.446E-01
RMM: 8 -0.165663863018E+04 -0.14444E-02 -0.51006E-03 2553 0.355E-02 0.505E-01
RMM: 9 -0.165662930714E+04 0.93230E-02 -0.24408E-03 2498 0.291E-02 0.202E-01
RMM: 10 -0.165662951865E+04 -0.21151E-03 -0.16309E-03 2532 0.235E-02 0.195E-01
RMM: 11 -0.165662860915E+04 0.90950E-03 -0.78016E-04 2481 0.178E-02 0.813E-02
RMM: 12 -0.165662843492E+04 0.17423E-03 -0.20568E-04 2371 0.948E-03 0.480E-02
RMM: 13 -0.165662839143E+04 0.43495E-04 -0.67336E-05 2068 0.501E-03 0.244E-02
RMM: 14 -0.165662838921E+04 0.22198E-05 -0.25719E-05 1589 0.291E-03
4750 T= 1655. E= -.14736423E+04 F= -.16566284E+04 E0= -.16566210E+04 EK= 0.61406E+02 SP= 0.12E+03 SK= 0.25E-01
Information: wavefunction orthogonal band 1206 0.9000
Information: wavefunction orthogonal band 1208 0.8945
Information: wavefunction orthogonal band 1209 0.8955
Information: wavefunction orthogonal band 1210 0.8927
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165785855800E+04 -0.12302E+01 -0.18173E+00 2421 0.984E-01 0.722E-01
RMM: 2 -0.165806004063E+04 -0.20148E+00 -0.47229E-01 2888 0.362E-01 0.224E+00
RMM: 3 -0.165799675521E+04 0.63285E-01 -0.74666E-02 2588 0.156E-01 0.177E+00
RMM: 4 -0.165830599655E+04 -0.30924E+00 -0.46081E-02 2575 0.109E-01 0.257E+00
RMM: 5 -0.165792056733E+04 0.38543E+00 -0.21819E-02 2483 0.815E-02 0.629E-01
RMM: 6 -0.165791845753E+04 0.21098E-02 -0.11887E-02 2558 0.560E-02 0.518E-01
RMM: 7 -0.165791214525E+04 0.63123E-02 -0.57568E-03 2500 0.427E-02 0.414E-01
RMM: 8 -0.165791310791E+04 -0.96265E-03 -0.34436E-03 2505 0.338E-02 0.337E-01
RMM: 9 -0.165791178912E+04 0.13188E-02 -0.25695E-03 2554 0.257E-02 0.296E-01
RMM: 10 -0.165790782073E+04 0.39684E-02 -0.16134E-03 2521 0.240E-02 0.163E-01
RMM: 11 -0.165790744489E+04 0.37584E-03 -0.56141E-04 2444 0.155E-02 0.954E-02
RMM: 12 -0.165790726863E+04 0.17626E-03 -0.15709E-04 2292 0.844E-03 0.395E-02
RMM: 13 -0.165790723954E+04 0.29083E-04 -0.49641E-05 1834 0.426E-03 0.197E-02
RMM: 14 -0.165790723926E+04 0.27880E-06 -0.18284E-05 1464 0.260E-03
4751 T= 1679. E= -.14736538E+04 F= -.16579072E+04 E0= -.16578997E+04 EK= 0.62305E+02 SP= 0.12E+03 SK= 0.62E-01
Information: wavefunction orthogonal band 1201 0.8998
Information: wavefunction orthogonal band 1208 0.8896
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165899046262E+04 -0.10832E+01 -0.16815E+00 2421 0.961E-01 0.711E-01
RMM: 2 -0.165907713499E+04 -0.86672E-01 -0.40862E-01 2872 0.344E-01 0.976E-01
RMM: 3 -0.165932250309E+04 -0.24537E+00 -0.78130E-02 2558 0.155E-01 0.239E+00
RMM: 4 -0.165938571840E+04 -0.63215E-01 -0.56336E-02 2480 0.131E-01 0.369E+00
RMM: 5 -0.165915405644E+04 0.23166E+00 -0.27287E-02 2493 0.961E-02 0.150E+00
RMM: 6 -0.165904135858E+04 0.11270E+00 -0.13625E-02 2488 0.682E-02 0.486E-01
RMM: 7 -0.165903822548E+04 0.31331E-02 -0.64971E-03 2504 0.460E-02 0.432E-01
RMM: 8 -0.165904426970E+04 -0.60442E-02 -0.51998E-03 2558 0.370E-02 0.480E-01
RMM: 9 -0.165903401723E+04 0.10252E-01 -0.28791E-03 2526 0.290E-02 0.205E-01
RMM: 10 -0.165903352164E+04 0.49559E-03 -0.13161E-03 2467 0.231E-02 0.160E-01
RMM: 11 -0.165903320056E+04 0.32109E-03 -0.62369E-04 2450 0.167E-02 0.890E-02
RMM: 12 -0.165903304327E+04 0.15729E-03 -0.19963E-04 2356 0.920E-03 0.498E-02
RMM: 13 -0.165903297947E+04 0.63798E-04 -0.66399E-05 2056 0.495E-03 0.252E-02
RMM: 14 -0.165903296717E+04 0.12304E-04 -0.24222E-05 1571 0.286E-03 0.153E-02
RMM: 15 -0.165903296584E+04 0.13223E-05 -0.10549E-05 1382 0.194E-03
4752 T= 1694. E= -.14736769E+04 F= -.16590330E+04 E0= -.16590274E+04 EK= 0.62851E+02 SP= 0.12E+03 SK= 0.12E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165976109958E+04 -0.72813E+00 -0.16268E+00 2420 0.941E-01 0.724E-01
RMM: 2 -0.165985596262E+04 -0.94863E-01 -0.40362E-01 2874 0.341E-01 0.139E+00
RMM: 3 -0.166004158931E+04 -0.18563E+00 -0.71187E-02 2572 0.151E-01 0.271E+00
RMM: 4 -0.166012647506E+04 -0.84886E-01 -0.49737E-02 2552 0.117E-01 0.249E+00
RMM: 5 -0.165983692252E+04 0.28955E+00 -0.21785E-02 2495 0.836E-02 0.820E-01
RMM: 6 -0.165981357793E+04 0.23345E-01 -0.11259E-02 2546 0.567E-02 0.506E-01
RMM: 7 -0.165980689560E+04 0.66823E-02 -0.50543E-03 2476 0.411E-02 0.352E-01
RMM: 8 -0.165981340003E+04 -0.65044E-02 -0.42997E-03 2575 0.335E-02 0.472E-01
RMM: 9 -0.165980421686E+04 0.91832E-02 -0.26711E-03 2539 0.281E-02 0.206E-01
RMM: 10 -0.165980382175E+04 0.39511E-03 -0.13344E-03 2482 0.230E-02 0.184E-01
RMM: 11 -0.165980310545E+04 0.71630E-03 -0.59819E-04 2447 0.163E-02 0.755E-02
RMM: 12 -0.165980300682E+04 0.98635E-04 -0.16169E-04 2308 0.855E-03 0.404E-02
RMM: 13 -0.165980297247E+04 0.34346E-04 -0.51679E-05 1866 0.431E-03 0.173E-02
RMM: 14 -0.165980297013E+04 0.23387E-05 -0.16651E-05 1436 0.246E-03
4753 T= 1694. E= -.14736963E+04 F= -.16598030E+04 E0= -.16598007E+04 EK= 0.62842E+02 SP= 0.12E+03 SK= 0.21E+00
Information: wavefunction orthogonal band 1206 0.8896
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166000853748E+04 -0.20557E+00 -0.16673E+00 2421 0.947E-01 0.743E-01
RMM: 2 -0.166007200663E+04 -0.63469E-01 -0.41800E-01 2900 0.343E-01 0.939E-01
RMM: 3 -0.166057691628E+04 -0.50491E+00 -0.81686E-02 2556 0.159E-01 0.399E+00
RMM: 4 -0.166006323838E+04 0.51368E+00 -0.29263E-02 2452 0.107E-01 0.679E-01
RMM: 5 -0.166011032354E+04 -0.47085E-01 -0.14371E-02 2553 0.683E-02 0.110E+00
RMM: 6 -0.166007446551E+04 0.35858E-01 -0.86901E-03 2532 0.472E-02 0.599E-01
RMM: 7 -0.166005438336E+04 0.20082E-01 -0.44161E-03 2494 0.378E-02 0.326E-01
RMM: 8 -0.166005717174E+04 -0.27884E-02 -0.27598E-03 2520 0.295E-02 0.323E-01
RMM: 9 -0.166005714979E+04 0.21952E-04 -0.27238E-03 2614 0.258E-02 0.324E-01
RMM: 10 -0.166005238078E+04 0.47690E-02 -0.14860E-03 2540 0.221E-02 0.124E-01
RMM: 11 -0.166005215589E+04 0.22490E-03 -0.47500E-04 2432 0.141E-02 0.743E-02
RMM: 12 -0.166005203170E+04 0.12419E-03 -0.15036E-04 2312 0.776E-03 0.405E-02
RMM: 13 -0.166005198209E+04 0.49613E-04 -0.44814E-05 1821 0.411E-03 0.220E-02
RMM: 14 -0.166005197485E+04 0.72427E-05 -0.17294E-05 1462 0.250E-03
4754 T= 1675. E= -.14736874E+04 F= -.16600520E+04 E0= -.16600521E+04 EK= 0.62146E+02 SP= 0.12E+03 SK= 0.32E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165976664108E+04 0.28534E+00 -0.17331E+00 2422 0.957E-01 0.745E-01
RMM: 2 -0.165986025503E+04 -0.93614E-01 -0.44529E-01 2911 0.350E-01 0.126E+00
RMM: 3 -0.166013565550E+04 -0.27540E+00 -0.77993E-02 2570 0.156E-01 0.318E+00
RMM: 4 -0.166007770407E+04 0.57951E-01 -0.41647E-02 2502 0.117E-01 0.205E+00
RMM: 5 -0.165983016794E+04 0.24754E+00 -0.16302E-02 2473 0.763E-02 0.783E-01
RMM: 6 -0.165981939593E+04 0.10772E-01 -0.96355E-03 2495 0.570E-02 0.436E-01
RMM: 7 -0.165982452059E+04 -0.51247E-02 -0.69047E-03 2569 0.413E-02 0.439E-01
RMM: 8 -0.165982023870E+04 0.42819E-02 -0.38993E-03 2534 0.325E-02 0.370E-01
RMM: 9 -0.165981594204E+04 0.42967E-02 -0.25365E-03 2553 0.253E-02 0.246E-01
RMM: 10 -0.165981363640E+04 0.23056E-02 -0.13415E-03 2508 0.223E-02 0.174E-01
RMM: 11 -0.165981331474E+04 0.32166E-03 -0.56560E-04 2444 0.158E-02 0.939E-02
RMM: 12 -0.165981316284E+04 0.15190E-03 -0.16258E-04 2302 0.846E-03 0.382E-02
RMM: 13 -0.165981313731E+04 0.25527E-04 -0.52062E-05 1892 0.437E-03 0.192E-02
RMM: 14 -0.165981313821E+04 -0.90299E-06 -0.22208E-05 1526 0.263E-03
4755 T= 1639. E= -.14736723E+04 F= -.16598131E+04 E0= -.16598145E+04 EK= 0.60807E+02 SP= 0.12E+03 SK= 0.42E+00
Information: wavefunction orthogonal band 1209 0.8827
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165919779844E+04 0.61534E+00 -0.17453E+00 2420 0.949E-01 0.696E-01
RMM: 2 -0.165955547141E+04 -0.35767E+00 -0.47609E-01 2883 0.356E-01 0.298E+00
RMM: 3 -0.165930382374E+04 0.25165E+00 -0.82199E-02 2559 0.162E-01 0.144E+00
RMM: 4 -0.165973349032E+04 -0.42967E+00 -0.62251E-02 2600 0.121E-01 0.260E+00
RMM: 5 -0.165929409091E+04 0.43940E+00 -0.31464E-02 2502 0.942E-02 0.106E+00
RMM: 6 -0.165925053379E+04 0.43557E-01 -0.13603E-02 2501 0.652E-02 0.409E-01
RMM: 7 -0.165925611379E+04 -0.55800E-02 -0.72644E-03 2586 0.418E-02 0.424E-01
RMM: 8 -0.165925921857E+04 -0.31048E-02 -0.53528E-03 2575 0.356E-02 0.504E-01
RMM: 9 -0.165924832873E+04 0.10890E-01 -0.28691E-03 2511 0.308E-02 0.210E-01
RMM: 10 -0.165924783041E+04 0.49832E-03 -0.12850E-03 2457 0.232E-02 0.137E-01
RMM: 11 -0.165924749481E+04 0.33560E-03 -0.45584E-04 2419 0.146E-02 0.748E-02
RMM: 12 -0.165924739514E+04 0.99668E-04 -0.13672E-04 2300 0.762E-03 0.405E-02
RMM: 13 -0.165924736807E+04 0.27075E-04 -0.56966E-05 1942 0.437E-03 0.189E-02
RMM: 14 -0.165924736403E+04 0.40385E-05 -0.21863E-05 1516 0.274E-03
4756 T= 1592. E= -.14736455E+04 F= -.16592474E+04 E0= -.16592505E+04 EK= 0.59044E+02 SP= 0.13E+03 SK= 0.51E+00
Information: wavefunction orthogonal band 1204 0.8953
Information: wavefunction orthogonal band 1208 0.8837
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165856379840E+04 0.68357E+00 -0.17096E+00 2422 0.931E-01 0.671E-01
RMM: 2 -0.165870341549E+04 -0.13962E+00 -0.45888E-01 2926 0.348E-01 0.168E+00
RMM: 3 -0.165873338625E+04 -0.29971E-01 -0.68354E-02 2583 0.148E-01 0.196E+00
RMM: 4 -0.165869923300E+04 0.34153E-01 -0.28817E-02 2530 0.991E-02 0.121E+00
RMM: 5 -0.165864919329E+04 0.50040E-01 -0.11890E-02 2508 0.617E-02 0.894E-01
RMM: 6 -0.165861978783E+04 0.29405E-01 -0.68081E-03 2518 0.444E-02 0.431E-01
RMM: 7 -0.165861490519E+04 0.48826E-02 -0.37247E-03 2477 0.365E-02 0.330E-01
RMM: 8 -0.165861384045E+04 0.10647E-02 -0.21853E-03 2480 0.284E-02 0.240E-01
RMM: 9 -0.165861730366E+04 -0.34632E-02 -0.25405E-03 2618 0.268E-02 0.303E-01
RMM: 10 -0.165861456216E+04 0.27415E-02 -0.20833E-03 2635 0.218E-02 0.201E-01
RMM: 11 -0.165861243506E+04 0.21271E-02 -0.58511E-04 2461 0.147E-02 0.598E-02
RMM: 12 -0.165861238937E+04 0.45687E-04 -0.13228E-04 2278 0.739E-03 0.413E-02
RMM: 13 -0.165861236678E+04 0.22596E-04 -0.54151E-05 1823 0.400E-03 0.183E-02
RMM: 14 -0.165861236510E+04 0.16787E-05 -0.17525E-05 1485 0.245E-03
4757 T= 1541. E= -.14736266E+04 F= -.16586124E+04 E0= -.16586186E+04 EK= 0.57154E+02 SP= 0.13E+03 SK= 0.56E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165806046493E+04 0.55190E+00 -0.16380E+00 2420 0.905E-01 0.676E-01
RMM: 2 -0.165814609758E+04 -0.85633E-01 -0.45271E-01 2946 0.343E-01 0.113E+00
RMM: 3 -0.165835929252E+04 -0.21319E+00 -0.67554E-02 2569 0.147E-01 0.274E+00
RMM: 4 -0.165820211710E+04 0.15718E+00 -0.25733E-02 2482 0.974E-02 0.133E+00
RMM: 5 -0.165811572893E+04 0.86388E-01 -0.93527E-03 2527 0.580E-02 0.479E-01
RMM: 6 -0.165811606462E+04 -0.33569E-03 -0.61592E-03 2535 0.433E-02 0.435E-01
RMM: 7 -0.165811406696E+04 0.19977E-02 -0.41485E-03 2525 0.336E-02 0.388E-01
RMM: 8 -0.165810834923E+04 0.57177E-02 -0.20640E-03 2496 0.265E-02 0.181E-01
RMM: 9 -0.165810803545E+04 0.31378E-03 -0.10543E-03 2455 0.210E-02 0.114E-01
RMM: 10 -0.165810858929E+04 -0.55384E-03 -0.60336E-04 2477 0.153E-02 0.120E-01
RMM: 11 -0.165810811482E+04 0.47446E-03 -0.28543E-04 2419 0.899E-03 0.874E-02
RMM: 12 -0.165810777078E+04 0.34404E-03 -0.10219E-04 2247 0.629E-03 0.309E-02
RMM: 13 -0.165810775453E+04 0.16251E-04 -0.35505E-05 1670 0.341E-03 0.185E-02
RMM: 14 -0.165810774679E+04 0.77405E-05 -0.13639E-05 1404 0.216E-03
4758 T= 1493. E= -.14736079E+04 F= -.16581077E+04 E0= -.16581176E+04 EK= 0.55396E+02 SP= 0.13E+03 SK= 0.57E+00
Information: wavefunction orthogonal band 1209 0.8886
Information: wavefunction orthogonal band 1210 0.8684
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165785561225E+04 0.25214E+00 -0.15187E+00 2420 0.880E-01 0.632E-01
RMM: 2 -0.165801673806E+04 -0.16113E+00 -0.40391E-01 2910 0.332E-01 0.166E+00
RMM: 3 -0.165798997787E+04 0.26760E-01 -0.61857E-02 2593 0.141E-01 0.179E+00
RMM: 4 -0.165805465399E+04 -0.64676E-01 -0.49482E-02 2540 0.115E-01 0.163E+00
RMM: 5 -0.165807160858E+04 -0.16955E-01 -0.27913E-02 2518 0.889E-02 0.170E+00
RMM: 6 -0.165789972555E+04 0.17188E+00 -0.11566E-02 2487 0.607E-02 0.346E-01
RMM: 7 -0.165790378818E+04 -0.40626E-02 -0.66145E-03 2549 0.432E-02 0.386E-01
RMM: 8 -0.165790382876E+04 -0.40577E-04 -0.41719E-03 2540 0.327E-02 0.426E-01
RMM: 9 -0.165789749912E+04 0.63296E-02 -0.22243E-03 2511 0.271E-02 0.171E-01
RMM: 10 -0.165789713888E+04 0.36024E-03 -0.10117E-03 2458 0.204E-02 0.127E-01
RMM: 11 -0.165789689148E+04 0.24740E-03 -0.34484E-04 2412 0.129E-02 0.479E-02
RMM: 12 -0.165789686871E+04 0.22773E-04 -0.10675E-04 2316 0.632E-03 0.333E-02
RMM: 13 -0.165789684427E+04 0.24443E-04 -0.35227E-05 1672 0.366E-03 0.175E-02
RMM: 14 -0.165789684013E+04 0.41311E-05 -0.14583E-05 1431 0.234E-03
4759 T= 1455. E= -.14735979E+04 F= -.16578968E+04 E0= -.16579106E+04 EK= 0.53964E+02 SP= 0.13E+03 SK= 0.55E+00
Information: wavefunction orthogonal band 1206 0.8977
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165803628389E+04 -0.13944E+00 -0.14586E+00 2420 0.870E-01 0.616E-01
RMM: 2 -0.165831273469E+04 -0.27645E+00 -0.38265E-01 2888 0.327E-01 0.249E+00
RMM: 3 -0.165811004556E+04 0.20269E+00 -0.63016E-02 2553 0.144E-01 0.119E+00
RMM: 4 -0.165815274202E+04 -0.42696E-01 -0.34427E-02 2565 0.102E-01 0.117E+00
RMM: 5 -0.165811867256E+04 0.34069E-01 -0.14772E-02 2468 0.696E-02 0.874E-01
RMM: 6 -0.165807885560E+04 0.39817E-01 -0.58930E-03 2568 0.403E-02 0.373E-01
RMM: 7 -0.165808213568E+04 -0.32801E-02 -0.46710E-03 2528 0.371E-02 0.443E-01
RMM: 8 -0.165807897003E+04 0.31656E-02 -0.38488E-03 2577 0.322E-02 0.331E-01
RMM: 9 -0.165807521938E+04 0.37507E-02 -0.20054E-03 2517 0.253E-02 0.160E-01
RMM: 10 -0.165807462222E+04 0.59716E-03 -0.74844E-04 2442 0.178E-02 0.904E-02
RMM: 11 -0.165807440966E+04 0.21255E-03 -0.26584E-04 2391 0.105E-02 0.637E-02
RMM: 12 -0.165807430426E+04 0.10540E-03 -0.81076E-05 2173 0.591E-03 0.274E-02
RMM: 13 -0.165807429337E+04 0.10892E-04 -0.30468E-05 1623 0.321E-03 0.132E-02
RMM: 14 -0.165807429241E+04 0.96000E-06 -0.11799E-05 1392 0.205E-03
4760 T= 1428. E= -.14735929E+04 F= -.16580743E+04 E0= -.16580924E+04 EK= 0.52983E+02 SP= 0.13E+03 SK= 0.50E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165861632682E+04 -0.54203E+00 -0.14451E+00 2420 0.863E-01 0.606E-01
RMM: 2 -0.165873575618E+04 -0.11943E+00 -0.37891E-01 2913 0.323E-01 0.145E+00
RMM: 3 -0.165874974889E+04 -0.13993E-01 -0.56782E-02 2571 0.136E-01 0.173E+00
RMM: 4 -0.165885762032E+04 -0.10787E+00 -0.36058E-02 2538 0.103E-01 0.196E+00
RMM: 5 -0.165869569547E+04 0.16192E+00 -0.16095E-02 2482 0.721E-02 0.803E-01
RMM: 6 -0.165865742742E+04 0.38268E-01 -0.73887E-03 2515 0.481E-02 0.306E-01
RMM: 7 -0.165865717217E+04 0.25525E-03 -0.33186E-03 2507 0.338E-02 0.284E-01
RMM: 8 -0.165865856756E+04 -0.13954E-02 -0.23902E-03 2523 0.273E-02 0.257E-01
RMM: 9 -0.165865794559E+04 0.62198E-03 -0.20765E-03 2580 0.230E-02 0.268E-01
RMM: 10 -0.165865539418E+04 0.25514E-02 -0.11586E-03 2515 0.201E-02 0.125E-01
RMM: 11 -0.165865510980E+04 0.28437E-03 -0.32896E-04 2401 0.123E-02 0.446E-02
RMM: 12 -0.165865508250E+04 0.27302E-04 -0.77833E-05 2156 0.576E-03 0.251E-02
RMM: 13 -0.165865507819E+04 0.43091E-05 -0.35629E-05 1685 0.319E-03
4761 T= 1415. E= -.14735909E+04 F= -.16586551E+04 E0= -.16586772E+04 EK= 0.52481E+02 SP= 0.13E+03 SK= 0.45E+00
Information: wavefunction orthogonal band 1209 0.8993
Information: wavefunction orthogonal band 1210 0.8905
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165951319508E+04 -0.85811E+00 -0.14259E+00 2420 0.863E-01 0.645E-01
RMM: 2 -0.165956255708E+04 -0.49362E-01 -0.36317E-01 2910 0.319E-01 0.588E-01
RMM: 3 -0.166005214749E+04 -0.48959E+00 -0.82451E-02 2544 0.156E-01 0.319E+00
RMM: 4 -0.165977900932E+04 0.27314E+00 -0.48715E-02 2485 0.123E-01 0.274E+00
RMM: 5 -0.165967526414E+04 0.10375E+00 -0.25740E-02 2519 0.908E-02 0.136E+00
RMM: 6 -0.165955923069E+04 0.11603E+00 -0.12736E-02 2524 0.620E-02 0.462E-01
RMM: 7 -0.165955560089E+04 0.36298E-02 -0.63147E-03 2490 0.458E-02 0.353E-01
RMM: 8 -0.165955861052E+04 -0.30096E-02 -0.40937E-03 2540 0.328E-02 0.434E-01
RMM: 9 -0.165955219753E+04 0.64130E-02 -0.24318E-03 2519 0.270E-02 0.204E-01
RMM: 10 -0.165955117552E+04 0.10220E-02 -0.11924E-03 2489 0.212E-02 0.129E-01
RMM: 11 -0.165955084656E+04 0.32896E-03 -0.50251E-04 2432 0.149E-02 0.826E-02
RMM: 12 -0.165955076288E+04 0.83680E-04 -0.16786E-04 2311 0.870E-03 0.423E-02
RMM: 13 -0.165955073649E+04 0.26389E-04 -0.56761E-05 1909 0.443E-03 0.234E-02
RMM: 14 -0.165955072885E+04 0.76413E-05 -0.19854E-05 1506 0.271E-03
4762 T= 1411. E= -.14736073E+04 F= -.16595507E+04 E0= -.16595748E+04 EK= 0.52355E+02 SP= 0.13E+03 SK= 0.38E+00
Information: wavefunction orthogonal band 1208 0.8910
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166051642124E+04 -0.96568E+00 -0.14278E+00 2420 0.870E-01 0.644E-01
RMM: 2 -0.166056231336E+04 -0.45892E-01 -0.35629E-01 2901 0.317E-01 0.725E-01
RMM: 3 -0.166106197475E+04 -0.49966E+00 -0.74393E-02 2546 0.152E-01 0.387E+00
RMM: 4 -0.166062399890E+04 0.43798E+00 -0.36563E-02 2506 0.108E-01 0.104E+00
RMM: 5 -0.166059216320E+04 0.31836E-01 -0.12640E-02 2494 0.687E-02 0.837E-01
RMM: 6 -0.166056399796E+04 0.28165E-01 -0.66480E-03 2542 0.427E-02 0.513E-01
RMM: 7 -0.166055610781E+04 0.78901E-02 -0.41095E-03 2495 0.378E-02 0.335E-01
RMM: 8 -0.166055579130E+04 0.31651E-03 -0.22450E-03 2495 0.277E-02 0.278E-01
RMM: 9 -0.166055771246E+04 -0.19212E-02 -0.24969E-03 2612 0.250E-02 0.305E-01
RMM: 10 -0.166055397217E+04 0.37403E-02 -0.17690E-03 2590 0.225E-02 0.140E-01
RMM: 11 -0.166055335850E+04 0.61367E-03 -0.55357E-04 2460 0.149E-02 0.744E-02
RMM: 12 -0.166055321495E+04 0.14355E-03 -0.15455E-04 2331 0.791E-03 0.356E-02
RMM: 13 -0.166055318086E+04 0.34084E-04 -0.50300E-05 1855 0.411E-03 0.231E-02
RMM: 14 -0.166055317354E+04 0.73214E-05 -0.17940E-05 1464 0.253E-03
4763 T= 1413. E= -.14736290E+04 F= -.16605532E+04 E0= -.16605764E+04 EK= 0.52408E+02 SP= 0.13E+03 SK= 0.33E+00
Information: wavefunction orthogonal band 1201 0.8902
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166140075812E+04 -0.84758E+00 -0.14166E+00 2420 0.872E-01 0.679E-01
RMM: 2 -0.166151247398E+04 -0.11172E+00 -0.34398E-01 2885 0.317E-01 0.144E+00
RMM: 3 -0.166160036109E+04 -0.87887E-01 -0.61775E-02 2553 0.140E-01 0.215E+00
RMM: 4 -0.166190858721E+04 -0.30823E+00 -0.52199E-02 2503 0.121E-01 0.303E+00
RMM: 5 -0.166144691291E+04 0.46167E+00 -0.24230E-02 2486 0.900E-02 0.534E-01
RMM: 6 -0.166144229998E+04 0.46129E-02 -0.89393E-03 2517 0.560E-02 0.378E-01
RMM: 7 -0.166144063367E+04 0.16663E-02 -0.46608E-03 2514 0.359E-02 0.397E-01
RMM: 8 -0.166143674724E+04 0.38864E-02 -0.21027E-03 2459 0.280E-02 0.206E-01
RMM: 9 -0.166144478352E+04 -0.80363E-02 -0.26081E-03 2623 0.250E-02 0.369E-01
RMM: 10 -0.166143690029E+04 0.78832E-02 -0.21217E-03 2632 0.236E-02 0.171E-01
RMM: 11 -0.166143605984E+04 0.84045E-03 -0.55048E-04 2446 0.153E-02 0.715E-02
RMM: 12 -0.166143595786E+04 0.10198E-03 -0.17488E-04 2351 0.799E-03 0.488E-02
RMM: 13 -0.166143586727E+04 0.90589E-04 -0.50484E-05 1903 0.421E-03 0.196E-02
RMM: 14 -0.166143585856E+04 0.87066E-05 -0.17925E-05 1461 0.259E-03
4764 T= 1413. E= -.14736396E+04 F= -.16614359E+04 E0= -.16614560E+04 EK= 0.52427E+02 SP= 0.14E+03 SK= 0.27E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166197807856E+04 -0.54221E+00 -0.14574E+00 2420 0.880E-01 0.691E-01
RMM: 2 -0.166209896816E+04 -0.12089E+00 -0.36029E-01 2896 0.323E-01 0.131E+00
RMM: 3 -0.166219786665E+04 -0.98898E-01 -0.66437E-02 2557 0.144E-01 0.221E+00
RMM: 4 -0.166264049105E+04 -0.44262E+00 -0.67833E-02 2513 0.135E-01 0.389E+00
RMM: 5 -0.166207905271E+04 0.56144E+00 -0.37255E-02 2509 0.108E-01 0.105E+00
RMM: 6 -0.166202006496E+04 0.58988E-01 -0.12338E-02 2481 0.681E-02 0.395E-01
RMM: 7 -0.166201723396E+04 0.28310E-02 -0.44566E-03 2484 0.399E-02 0.335E-01
RMM: 8 -0.166202258234E+04 -0.53484E-02 -0.36823E-03 2539 0.313E-02 0.408E-01
RMM: 9 -0.166201568564E+04 0.68967E-02 -0.21197E-03 2532 0.249E-02 0.198E-01
RMM: 10 -0.166201530480E+04 0.38084E-03 -0.87833E-04 2448 0.196E-02 0.108E-01
RMM: 11 -0.166201515234E+04 0.15246E-03 -0.40153E-04 2440 0.133E-02 0.740E-02
RMM: 12 -0.166201498526E+04 0.16708E-03 -0.14728E-04 2359 0.730E-03 0.375E-02
RMM: 13 -0.166201492913E+04 0.56129E-04 -0.47179E-05 1815 0.412E-03 0.181E-02
RMM: 14 -0.166201492656E+04 0.25712E-05 -0.17658E-05 1474 0.252E-03
4765 T= 1408. E= -.14736429E+04 F= -.16620149E+04 E0= -.16620306E+04 EK= 0.52226E+02 SP= 0.14E+03 SK= 0.22E+00
Information: wavefunction orthogonal band 1206 0.8683
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166214272835E+04 -0.12780E+00 -0.15045E+00 2420 0.890E-01 0.705E-01
RMM: 2 -0.166225946474E+04 -0.11674E+00 -0.37995E-01 2904 0.329E-01 0.139E+00
RMM: 3 -0.166236072180E+04 -0.10126E+00 -0.64828E-02 2566 0.144E-01 0.230E+00
RMM: 4 -0.166238602813E+04 -0.25306E-01 -0.42728E-02 2492 0.118E-01 0.215E+00
RMM: 5 -0.166227002921E+04 0.11600E+00 -0.20171E-02 2480 0.818E-02 0.125E+00
RMM: 6 -0.166218584328E+04 0.84186E-01 -0.88963E-03 2474 0.562E-02 0.349E-01
RMM: 7 -0.166218435929E+04 0.14840E-02 -0.37407E-03 2466 0.374E-02 0.344E-01
RMM: 8 -0.166218357758E+04 0.78170E-03 -0.21456E-03 2479 0.277E-02 0.244E-01
RMM: 9 -0.166218738081E+04 -0.38032E-02 -0.27435E-03 2647 0.249E-02 0.329E-01
RMM: 10 -0.166218223616E+04 0.51446E-02 -0.17272E-03 2583 0.223E-02 0.106E-01
RMM: 11 -0.166218193384E+04 0.30233E-03 -0.41345E-04 2431 0.132E-02 0.666E-02
RMM: 12 -0.166218178832E+04 0.14552E-03 -0.11461E-04 2297 0.667E-03 0.311E-02
RMM: 13 -0.166218176522E+04 0.23101E-04 -0.39246E-05 1692 0.364E-03 0.162E-02
RMM: 14 -0.166218176238E+04 0.28349E-05 -0.14644E-05 1435 0.229E-03
4766 T= 1393. E= -.14736504E+04 F= -.16621818E+04 E0= -.16621925E+04 EK= 0.51692E+02 SP= 0.14E+03 SK= 0.17E+00
Information: wavefunction orthogonal band 1210 0.8490
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166187656328E+04 0.30520E+00 -0.14920E+00 2420 0.884E-01 0.653E-01
RMM: 2 -0.166193726870E+04 -0.60705E-01 -0.38079E-01 2905 0.329E-01 0.931E-01
RMM: 3 -0.166228905844E+04 -0.35179E+00 -0.74568E-02 2537 0.154E-01 0.333E+00
RMM: 4 -0.166211244731E+04 0.17661E+00 -0.55470E-02 2577 0.120E-01 0.164E+00
RMM: 5 -0.166207636804E+04 0.36079E-01 -0.25591E-02 2495 0.892E-02 0.180E+00
RMM: 6 -0.166192132998E+04 0.15504E+00 -0.10390E-02 2484 0.581E-02 0.464E-01
RMM: 7 -0.166191936824E+04 0.19617E-02 -0.67756E-03 2532 0.452E-02 0.325E-01
RMM: 8 -0.166192416572E+04 -0.47975E-02 -0.44585E-03 2549 0.335E-02 0.439E-01
RMM: 9 -0.166191633336E+04 0.78324E-02 -0.20816E-03 2489 0.261E-02 0.175E-01
RMM: 10 -0.166191604857E+04 0.28479E-03 -0.10128E-03 2470 0.203E-02 0.136E-01
RMM: 11 -0.166191586017E+04 0.18840E-03 -0.49852E-04 2449 0.151E-02 0.877E-02
RMM: 12 -0.166191570594E+04 0.15424E-03 -0.16342E-04 2325 0.838E-03 0.386E-02
RMM: 13 -0.166191567397E+04 0.31968E-04 -0.51173E-05 1853 0.433E-03 0.211E-02
RMM: 14 -0.166191567142E+04 0.25543E-05 -0.20881E-05 1521 0.267E-03
4767 T= 1370. E= -.14736406E+04 F= -.16619157E+04 E0= -.16619213E+04 EK= 0.50842E+02 SP= 0.14E+03 SK= 0.12E+00
Information: wavefunction orthogonal band 1202 0.8916
Information: wavefunction orthogonal band 1203 0.8875
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166134778829E+04 0.56789E+00 -0.14548E+00 2420 0.879E-01 0.662E-01
RMM: 2 -0.166142331682E+04 -0.75529E-01 -0.35723E-01 2885 0.325E-01 0.886E-01
RMM: 3 -0.166161859473E+04 -0.19528E+00 -0.65106E-02 2556 0.143E-01 0.216E+00
RMM: 4 -0.166165520187E+04 -0.36607E-01 -0.45906E-02 2494 0.118E-01 0.290E+00
RMM: 5 -0.166145912043E+04 0.19608E+00 -0.20855E-02 2485 0.848E-02 0.110E+00
RMM: 6 -0.166139083583E+04 0.68285E-01 -0.10921E-02 2496 0.594E-02 0.387E-01
RMM: 7 -0.166139043216E+04 0.40367E-03 -0.56698E-03 2528 0.408E-02 0.361E-01
RMM: 8 -0.166139315435E+04 -0.27222E-02 -0.38135E-03 2537 0.318E-02 0.433E-01
RMM: 9 -0.166138559237E+04 0.75620E-02 -0.21652E-03 2522 0.259E-02 0.156E-01
RMM: 10 -0.166138530397E+04 0.28839E-03 -0.86433E-04 2446 0.194E-02 0.128E-01
RMM: 11 -0.166138508889E+04 0.21509E-03 -0.38015E-04 2423 0.133E-02 0.739E-02
RMM: 12 -0.166138502277E+04 0.66113E-04 -0.11121E-04 2273 0.719E-03 0.342E-02
RMM: 13 -0.166138500332E+04 0.19459E-04 -0.37698E-05 1685 0.352E-03 0.174E-02
RMM: 14 -0.166138499887E+04 0.44439E-05 -0.14493E-05 1417 0.224E-03
4768 T= 1344. E= -.14736250E+04 F= -.16613850E+04 E0= -.16613858E+04 EK= 0.49851E+02 SP= 0.14E+03 SK= 0.75E-01
Information: wavefunction orthogonal band 1208 0.8959
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166083921941E+04 0.54578E+00 -0.14505E+00 2421 0.878E-01 0.627E-01
RMM: 2 -0.166093894151E+04 -0.99722E-01 -0.35845E-01 2881 0.325E-01 0.127E+00
RMM: 3 -0.166100537706E+04 -0.66436E-01 -0.58962E-02 2585 0.138E-01 0.193E+00
RMM: 4 -0.166106528258E+04 -0.59906E-01 -0.30994E-02 2518 0.990E-02 0.193E+00
RMM: 5 -0.166091113990E+04 0.15414E+00 -0.14717E-02 2472 0.694E-02 0.833E-01
RMM: 6 -0.166088257847E+04 0.28561E-01 -0.85140E-03 2506 0.524E-02 0.385E-01
RMM: 7 -0.166087932943E+04 0.32490E-02 -0.35984E-03 2497 0.341E-02 0.298E-01
RMM: 8 -0.166088193498E+04 -0.26055E-02 -0.25347E-03 2550 0.261E-02 0.326E-01
RMM: 9 -0.166087846475E+04 0.34702E-02 -0.18889E-03 2561 0.222E-02 0.230E-01
RMM: 10 -0.166087680368E+04 0.16611E-02 -0.10033E-03 2505 0.198E-02 0.126E-01
RMM: 11 -0.166087661604E+04 0.18764E-03 -0.37370E-04 2431 0.130E-02 0.598E-02
RMM: 12 -0.166087651615E+04 0.99881E-04 -0.11642E-04 2301 0.689E-03 0.344E-02
RMM: 13 -0.166087646502E+04 0.51138E-04 -0.33888E-05 1660 0.358E-03 0.171E-02
RMM: 14 -0.166087645995E+04 0.50665E-05 -0.12063E-05 1385 0.219E-03
4769 T= 1322. E= -.14736010E+04 F= -.16608765E+04 E0= -.16608731E+04 EK= 0.49026E+02 SP= 0.14E+03 SK= 0.33E-01
Information: wavefunction orthogonal band 1208 0.8872
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166068352488E+04 0.19294E+00 -0.14594E+00 2420 0.868E-01 0.609E-01
RMM: 2 -0.166075880261E+04 -0.75278E-01 -0.37792E-01 2898 0.325E-01 0.917E-01
RMM: 3 -0.166094040897E+04 -0.18161E+00 -0.62203E-02 2580 0.140E-01 0.249E+00
RMM: 4 -0.166084728422E+04 0.93125E-01 -0.40471E-02 2490 0.113E-01 0.171E+00
RMM: 5 -0.166085047414E+04 -0.31899E-02 -0.20189E-02 2491 0.820E-02 0.142E+00
RMM: 6 -0.166072501450E+04 0.12546E+00 -0.75725E-03 2470 0.513E-02 0.317E-01
RMM: 7 -0.166072545129E+04 -0.43679E-03 -0.40082E-03 2511 0.372E-02 0.308E-01
RMM: 8 -0.166072602660E+04 -0.57531E-03 -0.23665E-03 2499 0.270E-02 0.263E-01
RMM: 9 -0.166072639204E+04 -0.36544E-03 -0.20593E-03 2576 0.227E-02 0.277E-01
RMM: 10 -0.166072331204E+04 0.30800E-02 -0.11299E-03 2519 0.202E-02 0.122E-01
RMM: 11 -0.166072305333E+04 0.25871E-03 -0.42933E-04 2444 0.135E-02 0.769E-02
RMM: 12 -0.166072294524E+04 0.10809E-03 -0.12980E-04 2280 0.767E-03 0.330E-02
RMM: 13 -0.166072293301E+04 0.12223E-04 -0.45882E-05 1748 0.383E-03 0.182E-02
RMM: 14 -0.166072292845E+04 0.45623E-05 -0.14652E-05 1418 0.232E-03
4770 T= 1313. E= -.14735847E+04 F= -.16607229E+04 E0= -.16607171E+04 EK= 0.48696E+02 SP= 0.14E+03 SK= 0.65E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166108643110E+04 -0.36350E+00 -0.14675E+00 2421 0.850E-01 0.577E-01
RMM: 2 -0.166114988432E+04 -0.63453E-01 -0.40568E-01 2941 0.325E-01 0.737E-01
RMM: 3 -0.166138088459E+04 -0.23100E+00 -0.59998E-02 2579 0.138E-01 0.267E+00
RMM: 4 -0.166121242216E+04 0.16846E+00 -0.33584E-02 2484 0.106E-01 0.122E+00
RMM: 5 -0.166119050619E+04 0.21916E-01 -0.13592E-02 2468 0.707E-02 0.107E+00
RMM: 6 -0.166113120616E+04 0.59300E-01 -0.54404E-03 2525 0.412E-02 0.343E-01
RMM: 7 -0.166113070096E+04 0.50520E-03 -0.32397E-03 2498 0.338E-02 0.292E-01
RMM: 8 -0.166112988735E+04 0.81361E-03 -0.16614E-03 2476 0.247E-02 0.180E-01
RMM: 9 -0.166113471132E+04 -0.48240E-02 -0.24008E-03 2672 0.230E-02 0.342E-01
RMM: 10 -0.166112900191E+04 0.57094E-02 -0.15886E-03 2609 0.210E-02 0.122E-01
RMM: 11 -0.166112875989E+04 0.24202E-03 -0.44706E-04 2455 0.133E-02 0.652E-02
RMM: 12 -0.166112863991E+04 0.11997E-03 -0.12647E-04 2289 0.710E-03 0.381E-02
RMM: 13 -0.166112860161E+04 0.38307E-04 -0.41467E-05 1701 0.376E-03 0.178E-02
RMM: 14 -0.166112859710E+04 0.45101E-05 -0.13283E-05 1406 0.226E-03
4771 T= 1322. E= -.14735961E+04 F= -.16611286E+04 E0= -.16611231E+04 EK= 0.49049E+02 SP= 0.14E+03 SK= 0.42E-03
Information: wavefunction orthogonal band 1207 0.8380
Information: wavefunction orthogonal band 1209 0.8831
Information: wavefunction orthogonal band 1210 0.8476
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166200066494E+04 -0.87206E+00 -0.13358E+00 2423 0.818E-01 0.570E-01
RMM: 2 -0.166204367730E+04 -0.43012E-01 -0.36065E-01 2923 0.309E-01 0.429E-01
RMM: 3 -0.166256693232E+04 -0.52326E+00 -0.70921E-02 2570 0.143E-01 0.341E+00
RMM: 4 -0.166213157151E+04 0.43536E+00 -0.38728E-02 2471 0.113E-01 0.155E+00
RMM: 5 -0.166212718272E+04 0.43888E-02 -0.19769E-02 2495 0.824E-02 0.127E+00
RMM: 6 -0.166204359679E+04 0.83586E-01 -0.77683E-03 2499 0.493E-02 0.425E-01
RMM: 7 -0.166204008634E+04 0.35104E-02 -0.41840E-03 2508 0.380E-02 0.297E-01
RMM: 8 -0.166204060535E+04 -0.51901E-03 -0.16810E-03 2468 0.246E-02 0.264E-01
RMM: 9 -0.166204016476E+04 0.44059E-03 -0.15597E-03 2546 0.209E-02 0.219E-01
RMM: 10 -0.166203900706E+04 0.11577E-02 -0.11883E-03 2571 0.189E-02 0.143E-01
RMM: 11 -0.166203826856E+04 0.73850E-03 -0.50461E-04 2479 0.134E-02 0.631E-02
RMM: 12 -0.166203811352E+04 0.15504E-03 -0.11720E-04 2296 0.715E-03 0.298E-02
RMM: 13 -0.166203809028E+04 0.23244E-04 -0.38467E-05 1680 0.357E-03 0.210E-02
RMM: 14 -0.166203808159E+04 0.86817E-05 -0.12635E-05 1394 0.223E-03
4772 T= 1349. E= -.14736252E+04 F= -.16620381E+04 E0= -.16620367E+04 EK= 0.50032E+02 SP= 0.14E+03 SK= 0.12E-01
Information: wavefunction orthogonal band 1196 0.8976
Information: wavefunction orthogonal band 1206 0.8992
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166311890864E+04 -0.10808E+01 -0.12709E+00 2421 0.808E-01 0.581E-01
RMM: 2 -0.166315922120E+04 -0.40313E-01 -0.32400E-01 2916 0.301E-01 0.545E-01
RMM: 3 -0.166362748876E+04 -0.46827E+00 -0.64828E-02 2556 0.140E-01 0.347E+00
RMM: 4 -0.166323006739E+04 0.39742E+00 -0.33162E-02 2465 0.107E-01 0.114E+00
RMM: 5 -0.166320182616E+04 0.28241E-01 -0.13966E-02 2532 0.682E-02 0.998E-01
RMM: 6 -0.166315907633E+04 0.42750E-01 -0.80858E-03 2500 0.488E-02 0.470E-01
RMM: 7 -0.166315530525E+04 0.37711E-02 -0.35013E-03 2486 0.352E-02 0.299E-01
RMM: 8 -0.166315541372E+04 -0.10847E-03 -0.19039E-03 2505 0.243E-02 0.261E-01
RMM: 9 -0.166315494402E+04 0.46970E-03 -0.16787E-03 2573 0.208E-02 0.225E-01
RMM: 10 -0.166315284694E+04 0.20971E-02 -0.98921E-04 2514 0.189E-02 0.135E-01
RMM: 11 -0.166315252102E+04 0.32592E-03 -0.38484E-04 2438 0.134E-02 0.621E-02
RMM: 12 -0.166315244715E+04 0.73869E-04 -0.10425E-04 2285 0.708E-03 0.337E-02
RMM: 13 -0.166315243338E+04 0.13775E-04 -0.35958E-05 1660 0.355E-03 0.207E-02
RMM: 14 -0.166315242644E+04 0.69377E-05 -0.12337E-05 1391 0.219E-03
4773 T= 1384. E= -.14736625E+04 F= -.16631524E+04 E0= -.16631573E+04 EK= 0.51341E+02 SP= 0.14E+03 SK= 0.34E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166401893265E+04 -0.86650E+00 -0.13138E+00 2421 0.829E-01 0.610E-01
RMM: 2 -0.166405078909E+04 -0.31856E-01 -0.32085E-01 2904 0.307E-01 0.403E-01
RMM: 3 -0.166439881164E+04 -0.34802E+00 -0.73035E-02 2523 0.153E-01 0.352E+00
RMM: 4 -0.166416792903E+04 0.23088E+00 -0.33499E-02 2487 0.107E-01 0.127E+00
RMM: 5 -0.166406203751E+04 0.10589E+00 -0.13302E-02 2488 0.703E-02 0.468E-01
RMM: 6 -0.166408084916E+04 -0.18812E-01 -0.67213E-03 2622 0.402E-02 0.725E-01
RMM: 7 -0.166405640315E+04 0.24446E-01 -0.44020E-03 2515 0.361E-02 0.343E-01
RMM: 8 -0.166405688297E+04 -0.47982E-03 -0.28019E-03 2543 0.272E-02 0.371E-01
RMM: 9 -0.166405290935E+04 0.39736E-02 -0.14830E-03 2498 0.227E-02 0.174E-01
RMM: 10 -0.166405311559E+04 -0.20624E-03 -0.10774E-03 2536 0.194E-02 0.143E-01
RMM: 11 -0.166405251087E+04 0.60472E-03 -0.51957E-04 2482 0.144E-02 0.708E-02
RMM: 12 -0.166405238832E+04 0.12255E-03 -0.13255E-04 2293 0.771E-03 0.407E-02
RMM: 13 -0.166405235379E+04 0.34523E-04 -0.37362E-05 1712 0.393E-03 0.200E-02
RMM: 14 -0.166405235164E+04 0.21519E-05 -0.11854E-05 1384 0.214E-03
4774 T= 1417. E= -.14736777E+04 F= -.16640524E+04 E0= -.16640623E+04 EK= 0.52563E+02 SP= 0.14E+03 SK= 0.58E-01
Information: wavefunction orthogonal band 1203 0.8994
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166442775107E+04 -0.37540E+00 -0.13586E+00 2420 0.845E-01 0.642E-01
RMM: 2 -0.166452591678E+04 -0.98166E-01 -0.32541E-01 2870 0.315E-01 0.133E+00
RMM: 3 -0.166461289081E+04 -0.86974E-01 -0.59799E-02 2575 0.137E-01 0.213E+00
RMM: 4 -0.166450718962E+04 0.10570E+00 -0.23399E-02 2473 0.941E-02 0.101E+00
RMM: 5 -0.166451064425E+04 -0.34546E-02 -0.11030E-02 2524 0.599E-02 0.921E-01
RMM: 6 -0.166446746830E+04 0.43176E-01 -0.58302E-03 2514 0.416E-02 0.346E-01
RMM: 7 -0.166446550068E+04 0.19676E-02 -0.36237E-03 2515 0.328E-02 0.328E-01
RMM: 8 -0.166446721847E+04 -0.17178E-02 -0.26340E-03 2554 0.269E-02 0.352E-01
RMM: 9 -0.166446339787E+04 0.38206E-02 -0.19360E-03 2581 0.225E-02 0.210E-01
RMM: 10 -0.166446214342E+04 0.12544E-02 -0.96096E-04 2495 0.192E-02 0.121E-01
RMM: 11 -0.166446187576E+04 0.26767E-03 -0.35708E-04 2425 0.128E-02 0.643E-02
RMM: 12 -0.166446182288E+04 0.52878E-04 -0.10200E-04 2263 0.680E-03 0.327E-02
RMM: 13 -0.166446180344E+04 0.19443E-04 -0.34925E-05 1672 0.349E-03 0.213E-02
RMM: 14 -0.166446179375E+04 0.96830E-05 -0.13255E-05 1396 0.216E-03
4775 T= 1439. E= -.14736816E+04 F= -.16644618E+04 E0= -.16644737E+04 EK= 0.53384E+02 SP= 0.14E+03 SK= 0.78E-01
Information: wavefunction orthogonal band 1210 0.8751
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166427053370E+04 0.19127E+00 -0.13825E+00 2421 0.853E-01 0.629E-01
RMM: 2 -0.166430339304E+04 -0.32859E-01 -0.33244E-01 2882 0.320E-01 0.346E-01
RMM: 3 -0.166477027073E+04 -0.46688E+00 -0.78388E-02 2549 0.151E-01 0.288E+00
RMM: 4 -0.166434350928E+04 0.42676E+00 -0.33181E-02 2448 0.106E-01 0.108E+00
RMM: 5 -0.166433964821E+04 0.38611E-02 -0.15104E-02 2532 0.700E-02 0.106E+00
RMM: 6 -0.166432368957E+04 0.15959E-01 -0.68222E-03 2602 0.421E-02 0.583E-01
RMM: 7 -0.166430801315E+04 0.15676E-01 -0.39893E-03 2498 0.353E-02 0.291E-01
RMM: 8 -0.166431240984E+04 -0.43967E-02 -0.26000E-03 2539 0.262E-02 0.379E-01
RMM: 9 -0.166430635452E+04 0.60553E-02 -0.16732E-03 2540 0.219E-02 0.176E-01
RMM: 10 -0.166430647808E+04 -0.12356E-03 -0.11549E-03 2535 0.200E-02 0.155E-01
RMM: 11 -0.166430583610E+04 0.64198E-03 -0.58171E-04 2495 0.147E-02 0.799E-02
RMM: 12 -0.166430560357E+04 0.23253E-03 -0.14652E-04 2299 0.792E-03 0.396E-02
RMM: 13 -0.166430556568E+04 0.37891E-04 -0.36946E-05 1711 0.396E-03 0.175E-02
RMM: 14 -0.166430556445E+04 0.12362E-05 -0.11442E-05 1389 0.207E-03
4776 T= 1448. E= -.14736698E+04 F= -.16643056E+04 E0= -.16643174E+04 EK= 0.53713E+02 SP= 0.14E+03 SK= 0.97E-01
Information: wavefunction orthogonal band 1208 0.8907
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166370824368E+04 0.59732E+00 -0.14597E+00 2421 0.874E-01 0.611E-01
RMM: 2 -0.166375146322E+04 -0.43220E-01 -0.36256E-01 2888 0.330E-01 0.520E-01
RMM: 3 -0.166434852236E+04 -0.59706E+00 -0.77661E-02 2561 0.152E-01 0.390E+00
RMM: 4 -0.166378608833E+04 0.56243E+00 -0.35834E-02 2454 0.114E-01 0.928E-01
RMM: 5 -0.166380305353E+04 -0.16965E-01 -0.16695E-02 2529 0.740E-02 0.102E+00
RMM: 6 -0.166375652249E+04 0.46531E-01 -0.72286E-03 2505 0.458E-02 0.486E-01
RMM: 7 -0.166374972691E+04 0.67956E-02 -0.40975E-03 2511 0.359E-02 0.285E-01
RMM: 8 -0.166375307955E+04 -0.33526E-02 -0.30221E-03 2564 0.268E-02 0.383E-01
RMM: 9 -0.166374766195E+04 0.54176E-02 -0.17875E-03 2533 0.225E-02 0.208E-01
RMM: 10 -0.166374706726E+04 0.59469E-03 -0.11726E-03 2529 0.206E-02 0.144E-01
RMM: 11 -0.166374672477E+04 0.34249E-03 -0.52111E-04 2467 0.148E-02 0.811E-02
RMM: 12 -0.166374653216E+04 0.19262E-03 -0.15145E-04 2314 0.822E-03 0.406E-02
RMM: 13 -0.166374650049E+04 0.31667E-04 -0.41243E-05 1741 0.413E-03 0.198E-02
RMM: 14 -0.166374649658E+04 0.39111E-05 -0.14063E-05 1398 0.233E-03
4777 T= 1447. E= -.14736502E+04 F= -.16637465E+04 E0= -.16637568E+04 EK= 0.53695E+02 SP= 0.14E+03 SK= 0.12E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166307377015E+04 0.67273E+00 -0.15452E+00 2420 0.895E-01 0.622E-01
RMM: 2 -0.166322503142E+04 -0.15126E+00 -0.40833E-01 2898 0.339E-01 0.180E+00
RMM: 3 -0.166318226933E+04 0.42762E-01 -0.61497E-02 2581 0.142E-01 0.141E+00
RMM: 4 -0.166318420886E+04 -0.19395E-02 -0.27567E-02 2610 0.909E-02 0.975E-01
RMM: 5 -0.166317205073E+04 0.12158E-01 -0.11769E-02 2515 0.579E-02 0.116E+00
RMM: 6 -0.166311797453E+04 0.54076E-01 -0.69349E-03 2494 0.461E-02 0.338E-01
RMM: 7 -0.166312151918E+04 -0.35446E-02 -0.43410E-03 2519 0.374E-02 0.376E-01
RMM: 8 -0.166312204688E+04 -0.52771E-03 -0.35000E-03 2579 0.309E-02 0.317E-01
RMM: 9 -0.166311783015E+04 0.42167E-02 -0.22133E-03 2555 0.247E-02 0.189E-01
RMM: 10 -0.166311651467E+04 0.13155E-02 -0.95038E-04 2474 0.189E-02 0.102E-01
RMM: 11 -0.166311628481E+04 0.22986E-03 -0.33866E-04 2435 0.117E-02 0.671E-02
RMM: 12 -0.166311609269E+04 0.19212E-03 -0.97200E-05 2276 0.654E-03 0.274E-02
RMM: 13 -0.166311607795E+04 0.14737E-04 -0.28458E-05 1622 0.325E-03 0.165E-02
RMM: 14 -0.166311607449E+04 0.34579E-05 -0.10623E-05 1385 0.202E-03
4778 T= 1446. E= -.14736290E+04 F= -.16631161E+04 E0= -.16631243E+04 EK= 0.53653E+02 SP= 0.14E+03 SK= 0.14E+00
Information: wavefunction orthogonal band 1198 0.8859
Information: wavefunction orthogonal band 1209 0.8827
Information: wavefunction orthogonal band 1210 0.8220
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166275667702E+04 0.35940E+00 -0.14225E+00 2420 0.873E-01 0.622E-01
RMM: 2 -0.166280665590E+04 -0.49979E-01 -0.36279E-01 2904 0.320E-01 0.595E-01
RMM: 3 -0.166322805146E+04 -0.42140E+00 -0.72223E-02 2556 0.146E-01 0.314E+00
RMM: 4 -0.166297527279E+04 0.25278E+00 -0.41850E-02 2474 0.116E-01 0.200E+00
RMM: 5 -0.166285887587E+04 0.11640E+00 -0.18554E-02 2502 0.793E-02 0.111E+00
RMM: 6 -0.166279758208E+04 0.61294E-01 -0.10276E-02 2498 0.565E-02 0.345E-01
RMM: 7 -0.166279771465E+04 -0.13258E-03 -0.49237E-03 2545 0.385E-02 0.305E-01
RMM: 8 -0.166279855167E+04 -0.83701E-03 -0.24911E-03 2499 0.271E-02 0.299E-01
RMM: 9 -0.166279682944E+04 0.17222E-02 -0.17663E-03 2538 0.219E-02 0.267E-01
RMM: 10 -0.166279507974E+04 0.17497E-02 -0.11220E-03 2508 0.209E-02 0.151E-01
RMM: 11 -0.166279459528E+04 0.48446E-03 -0.54152E-04 2469 0.148E-02 0.734E-02
RMM: 12 -0.166279444798E+04 0.14730E-03 -0.14861E-04 2316 0.820E-03 0.385E-02
RMM: 13 -0.166279441255E+04 0.35434E-04 -0.42851E-05 1749 0.410E-03 0.189E-02
RMM: 14 -0.166279440774E+04 0.48027E-05 -0.14827E-05 1425 0.236E-03
4779 T= 1454. E= -.14736176E+04 F= -.16627944E+04 E0= -.16628001E+04 EK= 0.53959E+02 SP= 0.14E+03 SK= 0.16E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166294798014E+04 -0.15357E+00 -0.13508E+00 2420 0.849E-01 0.605E-01
RMM: 2 -0.166299058365E+04 -0.42604E-01 -0.34996E-01 2928 0.309E-01 0.607E-01
RMM: 3 -0.166346462411E+04 -0.47404E+00 -0.71048E-02 2544 0.147E-01 0.359E+00
RMM: 4 -0.166307861639E+04 0.38601E+00 -0.34709E-02 2483 0.108E-01 0.118E+00
RMM: 5 -0.166304490555E+04 0.33711E-01 -0.14836E-02 2537 0.694E-02 0.127E+00
RMM: 6 -0.166298657252E+04 0.58333E-01 -0.71854E-03 2474 0.485E-02 0.345E-01
RMM: 7 -0.166298649500E+04 0.77519E-04 -0.41192E-03 2526 0.366E-02 0.285E-01
RMM: 8 -0.166298588034E+04 0.61465E-03 -0.17728E-03 2458 0.259E-02 0.204E-01
RMM: 9 -0.166298980079E+04 -0.39205E-02 -0.21676E-03 2625 0.229E-02 0.283E-01
RMM: 10 -0.166298546933E+04 0.43315E-02 -0.16241E-03 2611 0.206E-02 0.145E-01
RMM: 11 -0.166298484991E+04 0.61942E-03 -0.50915E-04 2460 0.141E-02 0.737E-02
RMM: 12 -0.166298464250E+04 0.20741E-03 -0.14596E-04 2304 0.764E-03 0.399E-02
RMM: 13 -0.166298459636E+04 0.46145E-04 -0.41641E-05 1728 0.399E-03 0.198E-02
RMM: 14 -0.166298459219E+04 0.41681E-05 -0.13412E-05 1413 0.226E-03
4780 T= 1477. E= -.14736328E+04 F= -.16629846E+04 E0= -.16629879E+04 EK= 0.54797E+02 SP= 0.13E+03 SK= 0.17E+00
Information: wavefunction orthogonal band 1207 0.8760
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166352840590E+04 -0.54381E+00 -0.13743E+00 2421 0.849E-01 0.654E-01
RMM: 2 -0.166357410042E+04 -0.45695E-01 -0.36367E-01 2926 0.310E-01 0.562E-01
RMM: 3 -0.166420410735E+04 -0.63001E+00 -0.83529E-02 2551 0.155E-01 0.393E+00
RMM: 4 -0.166373299868E+04 0.47111E+00 -0.40045E-02 2449 0.120E-01 0.208E+00
RMM: 5 -0.166358490075E+04 0.14810E+00 -0.14938E-02 2504 0.760E-02 0.627E-01
RMM: 6 -0.166357550573E+04 0.93950E-02 -0.89018E-03 2534 0.503E-02 0.417E-01
RMM: 7 -0.166356838570E+04 0.71200E-02 -0.29517E-03 2446 0.331E-02 0.269E-01
RMM: 8 -0.166357213525E+04 -0.37495E-02 -0.24940E-03 2524 0.267E-02 0.372E-01
RMM: 9 -0.166356774471E+04 0.43905E-02 -0.16535E-03 2544 0.220E-02 0.205E-01
RMM: 10 -0.166356701167E+04 0.73304E-03 -0.96119E-04 2508 0.187E-02 0.109E-01
RMM: 11 -0.166356667566E+04 0.33601E-03 -0.33941E-04 2420 0.122E-02 0.512E-02
RMM: 12 -0.166356657921E+04 0.96448E-04 -0.88599E-05 2251 0.587E-03 0.260E-02
RMM: 13 -0.166356656815E+04 0.11069E-04 -0.27976E-05 1616 0.303E-03 0.161E-02
RMM: 14 -0.166356656855E+04 -0.40530E-06 -0.12046E-05 1404 0.197E-03
4781 T= 1511. E= -.14736574E+04 F= -.16635666E+04 E0= -.16635678E+04 EK= 0.56051E+02 SP= 0.13E+03 SK= 0.18E+00
Information: wavefunction orthogonal band 1202 0.8811
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166417670267E+04 -0.61013E+00 -0.14337E+00 2421 0.866E-01 0.706E-01
RMM: 2 -0.166423302364E+04 -0.56321E-01 -0.38269E-01 2927 0.317E-01 0.655E-01
RMM: 3 -0.166477107612E+04 -0.53805E+00 -0.86463E-02 2536 0.158E-01 0.326E+00
RMM: 4 -0.166429484444E+04 0.47623E+00 -0.39312E-02 2457 0.118E-01 0.124E+00
RMM: 5 -0.166428592636E+04 0.89181E-02 -0.15649E-02 2575 0.703E-02 0.148E+00
RMM: 6 -0.166422059434E+04 0.65332E-01 -0.84910E-03 2475 0.515E-02 0.425E-01
RMM: 7 -0.166421882783E+04 0.17665E-02 -0.43399E-03 2498 0.392E-02 0.318E-01
RMM: 8 -0.166422309020E+04 -0.42624E-02 -0.28601E-03 2526 0.289E-02 0.377E-01
RMM: 9 -0.166421830547E+04 0.47847E-02 -0.20111E-03 2540 0.241E-02 0.229E-01
RMM: 10 -0.166421747768E+04 0.82779E-03 -0.14194E-03 2540 0.211E-02 0.175E-01
RMM: 11 -0.166421652112E+04 0.95655E-03 -0.65647E-04 2481 0.156E-02 0.850E-02
RMM: 12 -0.166421626120E+04 0.25992E-03 -0.17547E-04 2348 0.869E-03 0.431E-02
RMM: 13 -0.166421621248E+04 0.48726E-04 -0.49847E-05 1849 0.452E-03 0.207E-02
RMM: 14 -0.166421620990E+04 0.25790E-05 -0.16970E-05 1440 0.255E-03
4782 T= 1547. E= -.14736762E+04 F= -.16642162E+04 E0= -.16642158E+04 EK= 0.57385E+02 SP= 0.13E+03 SK= 0.16E+00
Information: wavefunction orthogonal band 1204 0.8997
Information: wavefunction orthogonal band 1208 0.8822
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166456355213E+04 -0.34734E+00 -0.14544E+00 2421 0.878E-01 0.729E-01
RMM: 2 -0.166460234537E+04 -0.38793E-01 -0.37277E-01 2915 0.318E-01 0.417E-01
RMM: 3 -0.166567942769E+04 -0.10771E+01 -0.11493E-01 2559 0.175E-01 0.505E+00
RMM: 4 -0.166471846753E+04 0.96096E+00 -0.54698E-02 2455 0.138E-01 0.158E+00
RMM: 5 -0.166466702751E+04 0.51440E-01 -0.22461E-02 2554 0.871E-02 0.134E+00
RMM: 6 -0.166460705871E+04 0.59969E-01 -0.10861E-02 2481 0.582E-02 0.512E-01
RMM: 7 -0.166460733227E+04 -0.27356E-03 -0.58114E-03 2518 0.434E-02 0.387E-01
RMM: 8 -0.166460754261E+04 -0.21034E-03 -0.28890E-03 2479 0.310E-02 0.301E-01
RMM: 9 -0.166460533729E+04 0.22053E-02 -0.20211E-03 2537 0.230E-02 0.240E-01
RMM: 10 -0.166460320032E+04 0.21370E-02 -0.14366E-03 2531 0.219E-02 0.155E-01
RMM: 11 -0.166460290471E+04 0.29561E-03 -0.76865E-04 2502 0.163E-02 0.101E-01
RMM: 12 -0.166460242066E+04 0.48405E-03 -0.21567E-04 2370 0.967E-03 0.398E-02
RMM: 13 -0.166460239437E+04 0.26289E-04 -0.53110E-05 1881 0.462E-03 0.239E-02
RMM: 14 -0.166460238703E+04 0.73378E-05 -0.18133E-05 1497 0.252E-03
4783 T= 1575. E= -.14736978E+04 F= -.16646024E+04 E0= -.16646011E+04 EK= 0.58423E+02 SP= 0.13E+03 SK= 0.14E+00
Information: wavefunction orthogonal band 1210 0.8884
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166440789848E+04 0.19450E+00 -0.14599E+00 2421 0.878E-01 0.678E-01
RMM: 2 -0.166444773085E+04 -0.39832E-01 -0.37306E-01 2913 0.321E-01 0.461E-01
RMM: 3 -0.166549540625E+04 -0.10477E+01 -0.10418E-01 2556 0.170E-01 0.517E+00
RMM: 4 -0.166455526552E+04 0.94014E+00 -0.46844E-02 2449 0.130E-01 0.153E+00
RMM: 5 -0.166445291942E+04 0.10235E+00 -0.15473E-02 2546 0.771E-02 0.548E-01
RMM: 6 -0.166446337118E+04 -0.10452E-01 -0.99777E-03 2554 0.510E-02 0.664E-01
RMM: 7 -0.166444795797E+04 0.15413E-01 -0.31462E-03 2443 0.345E-02 0.229E-01
RMM: 8 -0.166445443157E+04 -0.64736E-02 -0.27943E-03 2559 0.263E-02 0.364E-01
RMM: 9 -0.166444839915E+04 0.60324E-02 -0.22198E-03 2588 0.244E-02 0.192E-01
RMM: 10 -0.166444765960E+04 0.73955E-03 -0.11253E-03 2509 0.197E-02 0.124E-01
RMM: 11 -0.166444740507E+04 0.25453E-03 -0.45057E-04 2462 0.130E-02 0.918E-02
RMM: 12 -0.166444703481E+04 0.37026E-03 -0.13434E-04 2301 0.748E-03 0.388E-02
RMM: 13 -0.166444702441E+04 0.10403E-04 -0.38081E-05 1721 0.387E-03 0.281E-02
RMM: 14 -0.166444701457E+04 0.98412E-05 -0.16380E-05 1439 0.244E-03
4784 T= 1587. E= -.14737028E+04 F= -.16644470E+04 E0= -.16644468E+04 EK= 0.58872E+02 SP= 0.13E+03 SK= 0.11E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166360168423E+04 0.84534E+00 -0.14657E+00 2421 0.874E-01 0.668E-01
RMM: 2 -0.166364861057E+04 -0.46926E-01 -0.37358E-01 2917 0.326E-01 0.601E-01
RMM: 3 -0.166425114055E+04 -0.60253E+00 -0.90934E-02 2542 0.162E-01 0.364E+00
RMM: 4 -0.166388917218E+04 0.36197E+00 -0.40449E-02 2452 0.119E-01 0.256E+00
RMM: 5 -0.166364502750E+04 0.24414E+00 -0.14464E-02 2518 0.742E-02 0.449E-01
RMM: 6 -0.166365397426E+04 -0.89468E-02 -0.83466E-03 2536 0.514E-02 0.577E-01
RMM: 7 -0.166364199932E+04 0.11975E-01 -0.36176E-03 2461 0.351E-02 0.254E-01
RMM: 8 -0.166364140617E+04 0.59315E-03 -0.15457E-03 2448 0.251E-02 0.176E-01
RMM: 9 -0.166364171562E+04 -0.30945E-03 -0.11713E-03 2533 0.193E-02 0.121E-01
RMM: 10 -0.166364195139E+04 -0.23577E-03 -0.85450E-04 2607 0.145E-02 0.128E-01
RMM: 11 -0.166364151819E+04 0.43320E-03 -0.38615E-04 2473 0.102E-02 0.999E-02
RMM: 12 -0.166364095348E+04 0.56471E-03 -0.13795E-04 2313 0.728E-03 0.346E-02
RMM: 13 -0.166364094402E+04 0.94532E-05 -0.45023E-05 1782 0.390E-03
4785 T= 1580. E= -.14736948E+04 F= -.16636409E+04 E0= -.16636433E+04 EK= 0.58601E+02 SP= 0.13E+03 SK= 0.78E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166224671145E+04 0.13942E+01 -0.15165E+00 2420 0.883E-01 0.656E-01
RMM: 2 -0.166234408780E+04 -0.97376E-01 -0.38556E-01 2908 0.334E-01 0.137E+00
RMM: 3 -0.166245407550E+04 -0.10999E+00 -0.62179E-02 2596 0.142E-01 0.219E+00
RMM: 4 -0.166237002486E+04 0.84051E-01 -0.27035E-02 2535 0.949E-02 0.153E+00
RMM: 5 -0.166231454448E+04 0.55480E-01 -0.11391E-02 2489 0.634E-02 0.714E-01
RMM: 6 -0.166229521894E+04 0.19326E-01 -0.64971E-03 2541 0.436E-02 0.426E-01
RMM: 7 -0.166229082583E+04 0.43931E-02 -0.39993E-03 2510 0.357E-02 0.316E-01
RMM: 8 -0.166229047115E+04 0.35468E-03 -0.26833E-03 2524 0.287E-02 0.275E-01
RMM: 9 -0.166229198808E+04 -0.15169E-02 -0.22666E-03 2580 0.241E-02 0.283E-01
RMM: 10 -0.166228727915E+04 0.47089E-02 -0.10795E-03 2502 0.198E-02 0.100E-01
RMM: 11 -0.166228705962E+04 0.21954E-03 -0.35046E-04 2435 0.122E-02 0.648E-02
RMM: 12 -0.166228695336E+04 0.10625E-03 -0.10846E-04 2290 0.678E-03 0.289E-02
RMM: 13 -0.166228693946E+04 0.13905E-04 -0.36968E-05 1667 0.349E-03 0.202E-02
RMM: 14 -0.166228693259E+04 0.68714E-05 -0.13133E-05 1406 0.218E-03
4786 T= 1556. E= -.14736634E+04 F= -.16622869E+04 E0= -.16622919E+04 EK= 0.57723E+02 SP= 0.13E+03 SK= 0.58E-01
Information: wavefunction orthogonal band 1201 0.8876
Information: wavefunction orthogonal band 1209 0.8572
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166075836187E+04 0.15286E+01 -0.16147E+00 2421 0.912E-01 0.654E-01
RMM: 2 -0.166083347060E+04 -0.75109E-01 -0.39958E-01 2895 0.340E-01 0.109E+00
RMM: 3 -0.166105214206E+04 -0.21867E+00 -0.68592E-02 2581 0.148E-01 0.275E+00
RMM: 4 -0.166108980166E+04 -0.37660E-01 -0.46820E-02 2608 0.109E-01 0.198E+00
RMM: 5 -0.166086505896E+04 0.22474E+00 -0.25263E-02 2500 0.861E-02 0.131E+00
RMM: 6 -0.166080544526E+04 0.59614E-01 -0.12349E-02 2514 0.622E-02 0.493E-01
RMM: 7 -0.166080395505E+04 0.14902E-02 -0.65842E-03 2562 0.434E-02 0.332E-01
RMM: 8 -0.166080161525E+04 0.23398E-02 -0.19868E-03 2429 0.285E-02 0.206E-01
RMM: 9 -0.166080444643E+04 -0.28312E-02 -0.16481E-03 2510 0.243E-02 0.246E-01
RMM: 10 -0.166080462996E+04 -0.18352E-03 -0.21172E-03 2671 0.223E-02 0.279E-01
RMM: 11 -0.166080079202E+04 0.38379E-02 -0.98620E-04 2523 0.177E-02 0.849E-02
RMM: 12 -0.166080064883E+04 0.14318E-03 -0.22462E-04 2325 0.958E-03 0.354E-02
RMM: 13 -0.166080062575E+04 0.23086E-04 -0.61356E-05 1975 0.449E-03 0.215E-02
RMM: 14 -0.166080061339E+04 0.12357E-04 -0.20953E-05 1524 0.253E-03 0.112E-02
RMM: 15 -0.166080061054E+04 0.28528E-05 -0.78183E-06 1381 0.170E-03
4787 T= 1527. E= -.14736276E+04 F= -.16608006E+04 E0= -.16608068E+04 EK= 0.56658E+02 SP= 0.13E+03 SK= 0.48E-01
Information: wavefunction orthogonal band 1202 0.8782
Information: wavefunction orthogonal band 1210 0.8637
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165967126104E+04 0.11294E+01 -0.15131E+00 2420 0.893E-01 0.615E-01
RMM: 2 -0.165972074306E+04 -0.49482E-01 -0.38142E-01 2922 0.326E-01 0.700E-01
RMM: 3 -0.166010937531E+04 -0.38863E+00 -0.67062E-02 2578 0.145E-01 0.332E+00
RMM: 4 -0.165976597107E+04 0.34340E+00 -0.25006E-02 2465 0.981E-02 0.110E+00
RMM: 5 -0.165971879936E+04 0.47172E-01 -0.95437E-03 2560 0.593E-02 0.536E-01
RMM: 6 -0.165971367606E+04 0.51233E-02 -0.47191E-03 2502 0.415E-02 0.360E-01
RMM: 7 -0.165972012995E+04 -0.64539E-02 -0.40309E-03 2541 0.338E-02 0.466E-01
RMM: 8 -0.165971302034E+04 0.71096E-02 -0.26395E-03 2550 0.278E-02 0.210E-01
RMM: 9 -0.165971296013E+04 0.60206E-04 -0.15094E-03 2513 0.224E-02 0.192E-01
RMM: 10 -0.165971384153E+04 -0.88140E-03 -0.11587E-03 2552 0.178E-02 0.199E-01
RMM: 11 -0.165971158097E+04 0.22606E-02 -0.53330E-04 2476 0.127E-02 0.904E-02
RMM: 12 -0.165971128223E+04 0.29874E-03 -0.14715E-04 2308 0.783E-03 0.358E-02
RMM: 13 -0.165971123888E+04 0.43352E-04 -0.41303E-05 1728 0.380E-03 0.191E-02
RMM: 14 -0.165971122959E+04 0.92853E-05 -0.12956E-05 1390 0.217E-03
4788 T= 1508. E= -.14735981E+04 F= -.16597112E+04 E0= -.16597170E+04 EK= 0.55953E+02 SP= 0.13E+03 SK= 0.44E-01
Information: wavefunction orthogonal band 1205 0.8808
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165932237194E+04 0.38887E+00 -0.13448E+00 2420 0.843E-01 0.598E-01
RMM: 2 -0.165936595284E+04 -0.43581E-01 -0.35202E-01 2929 0.308E-01 0.551E-01
RMM: 3 -0.165986308589E+04 -0.49713E+00 -0.67907E-02 2558 0.143E-01 0.370E+00
RMM: 4 -0.165955702237E+04 0.30606E+00 -0.39144E-02 2479 0.114E-01 0.189E+00
RMM: 5 -0.165940504060E+04 0.15198E+00 -0.17319E-02 2492 0.792E-02 0.100E+00
RMM: 6 -0.165936203755E+04 0.43003E-01 -0.93308E-03 2512 0.531E-02 0.335E-01
RMM: 7 -0.165936190766E+04 0.12989E-03 -0.36552E-03 2481 0.367E-02 0.312E-01
RMM: 8 -0.165936145633E+04 0.45133E-03 -0.19611E-03 2478 0.261E-02 0.296E-01
RMM: 9 -0.165936100054E+04 0.45579E-03 -0.13982E-03 2524 0.202E-02 0.246E-01
RMM: 10 -0.165935976019E+04 0.12404E-02 -0.11839E-03 2575 0.185E-02 0.147E-01
RMM: 11 -0.165935902536E+04 0.73482E-03 -0.54157E-04 2490 0.136E-02 0.850E-02
RMM: 12 -0.165935875985E+04 0.26551E-03 -0.14155E-04 2315 0.782E-03 0.267E-02
RMM: 13 -0.165935875040E+04 0.94535E-05 -0.45029E-05 1758 0.376E-03
4789 T= 1508. E= -.14736019E+04 F= -.16593588E+04 E0= -.16593631E+04 EK= 0.55940E+02 SP= 0.13E+03 SK= 0.42E-01
Information: wavefunction orthogonal band 1207 0.8835
Information: wavefunction orthogonal band 1208 0.8870
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165963255142E+04 -0.27379E+00 -0.13145E+00 2420 0.842E-01 0.633E-01
RMM: 2 -0.165970552017E+04 -0.72969E-01 -0.33147E-01 2904 0.302E-01 0.990E-01
RMM: 3 -0.165990612090E+04 -0.20060E+00 -0.58088E-02 2586 0.134E-01 0.270E+00
RMM: 4 -0.166003252324E+04 -0.12640E+00 -0.53874E-02 2552 0.116E-01 0.240E+00
RMM: 5 -0.165976969664E+04 0.26283E+00 -0.30397E-02 2516 0.947E-02 0.165E+00
RMM: 6 -0.165966737700E+04 0.10232E+00 -0.13878E-02 2490 0.688E-02 0.335E-01
RMM: 7 -0.165966999158E+04 -0.26146E-02 -0.67679E-03 2560 0.439E-02 0.346E-01
RMM: 8 -0.165967340017E+04 -0.34086E-02 -0.32297E-03 2491 0.319E-02 0.422E-01
RMM: 9 -0.165966908677E+04 0.43134E-02 -0.22529E-03 2520 0.259E-02 0.245E-01
RMM: 10 -0.165966734228E+04 0.17445E-02 -0.14356E-03 2533 0.209E-02 0.163E-01
RMM: 11 -0.165966659454E+04 0.74774E-03 -0.68090E-04 2491 0.150E-02 0.100E-01
RMM: 12 -0.165966612551E+04 0.46903E-03 -0.21917E-04 2381 0.934E-03 0.389E-02
RMM: 13 -0.165966608828E+04 0.37233E-04 -0.53305E-05 1936 0.478E-03 0.287E-02
RMM: 14 -0.165966607387E+04 0.14406E-04 -0.21690E-05 1543 0.282E-03 0.148E-02
RMM: 15 -0.165966607153E+04 0.23448E-05 -0.80991E-06 1382 0.178E-03
4790 T= 1525. E= -.14736246E+04 F= -.16596661E+04 E0= -.16596690E+04 EK= 0.56564E+02 SP= 0.13E+03 SK= 0.38E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166027297571E+04 -0.60690E+00 -0.14103E+00 2420 0.870E-01 0.675E-01
RMM: 2 -0.166037818914E+04 -0.10521E+00 -0.35373E-01 2890 0.313E-01 0.132E+00
RMM: 3 -0.166047568048E+04 -0.97491E-01 -0.64176E-02 2590 0.141E-01 0.225E+00
RMM: 4 -0.166112863398E+04 -0.65295E+00 -0.70400E-02 2550 0.131E-01 0.433E+00
RMM: 5 -0.166034962415E+04 0.77901E+00 -0.37484E-02 2510 0.110E-01 0.903E-01
RMM: 6 -0.166031266771E+04 0.36956E-01 -0.12847E-02 2503 0.673E-02 0.363E-01
RMM: 7 -0.166031274813E+04 -0.80420E-04 -0.50612E-03 2527 0.410E-02 0.342E-01
RMM: 8 -0.166031121888E+04 0.15293E-02 -0.23599E-03 2448 0.297E-02 0.272E-01
RMM: 9 -0.166031510589E+04 -0.38870E-02 -0.22787E-03 2572 0.243E-02 0.413E-01
RMM: 10 -0.166030959354E+04 0.55123E-02 -0.16477E-03 2564 0.226E-02 0.129E-01
RMM: 11 -0.166030924685E+04 0.34669E-03 -0.58608E-04 2454 0.152E-02 0.101E-01
RMM: 12 -0.166030894948E+04 0.29737E-03 -0.17194E-04 2316 0.868E-03 0.351E-02
RMM: 13 -0.166030894284E+04 0.66444E-05 -0.53114E-05 1916 0.428E-03
4791 T= 1550. E= -.14736498E+04 F= -.16603089E+04 E0= -.16603110E+04 EK= 0.57501E+02 SP= 0.13E+03 SK= 0.31E-01
Information: wavefunction orthogonal band 1210 0.8829
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166090050939E+04 -0.59156E+00 -0.14393E+00 2420 0.881E-01 0.706E-01
RMM: 2 -0.166102745534E+04 -0.12695E+00 -0.36792E-01 2882 0.319E-01 0.163E+00
RMM: 3 -0.166113556239E+04 -0.10811E+00 -0.65831E-02 2580 0.144E-01 0.256E+00
RMM: 4 -0.166129609703E+04 -0.16053E+00 -0.64356E-02 2609 0.121E-01 0.214E+00
RMM: 5 -0.166109899715E+04 0.19710E+00 -0.40299E-02 2553 0.102E-01 0.214E+00
RMM: 6 -0.166094356406E+04 0.15543E+00 -0.19343E-02 2512 0.791E-02 0.555E-01
RMM: 7 -0.166094111067E+04 0.24534E-02 -0.89210E-03 2544 0.517E-02 0.369E-01
RMM: 8 -0.166095155083E+04 -0.10440E-01 -0.49925E-03 2511 0.374E-02 0.491E-01
RMM: 9 -0.166094002951E+04 0.11521E-01 -0.27089E-03 2494 0.286E-02 0.227E-01
RMM: 10 -0.166093912830E+04 0.90121E-03 -0.15607E-03 2491 0.229E-02 0.201E-01
RMM: 11 -0.166093801250E+04 0.11158E-02 -0.82328E-04 2477 0.174E-02 0.937E-02
RMM: 12 -0.166093769122E+04 0.32128E-03 -0.23840E-04 2407 0.105E-02 0.381E-02
RMM: 13 -0.166093766027E+04 0.30949E-04 -0.60686E-05 2013 0.498E-03 0.254E-02
RMM: 14 -0.166093765320E+04 0.70629E-05 -0.25061E-05 1564 0.295E-03
4792 T= 1574. E= -.14736684E+04 F= -.16609377E+04 E0= -.16609383E+04 EK= 0.58389E+02 SP= 0.13E+03 SK= 0.20E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166122807409E+04 -0.29041E+00 -0.15642E+00 2421 0.899E-01 0.688E-01
RMM: 2 -0.166127196390E+04 -0.43890E-01 -0.41597E-01 2916 0.332E-01 0.534E-01
RMM: 3 -0.166227601252E+04 -0.10040E+01 -0.98665E-02 2544 0.170E-01 0.556E+00
RMM: 4 -0.166132946676E+04 0.94655E+00 -0.50405E-02 2461 0.134E-01 0.106E+00
RMM: 5 -0.166130015943E+04 0.29307E-01 -0.19255E-02 2520 0.859E-02 0.696E-01
RMM: 6 -0.166131596493E+04 -0.15805E-01 -0.10071E-02 2526 0.511E-02 0.115E+00
RMM: 7 -0.166127443930E+04 0.41526E-01 -0.54958E-03 2496 0.434E-02 0.420E-01
RMM: 8 -0.166127394546E+04 0.49384E-03 -0.28721E-03 2489 0.324E-02 0.349E-01
RMM: 9 -0.166127764525E+04 -0.36998E-02 -0.26416E-03 2581 0.270E-02 0.328E-01
RMM: 10 -0.166127307359E+04 0.45717E-02 -0.18095E-03 2572 0.221E-02 0.213E-01
RMM: 11 -0.166127152967E+04 0.15439E-02 -0.79690E-04 2475 0.182E-02 0.947E-02
RMM: 12 -0.166127139974E+04 0.12993E-03 -0.25961E-04 2407 0.110E-02 0.591E-02
RMM: 13 -0.166127132072E+04 0.79019E-04 -0.68858E-05 2189 0.549E-03 0.279E-02
RMM: 14 -0.166127130603E+04 0.14697E-04 -0.23373E-05 1561 0.278E-03 0.149E-02
RMM: 15 -0.166127130472E+04 0.13034E-05 -0.87746E-06 1384 0.177E-03
4793 T= 1588. E= -.14736798E+04 F= -.16612713E+04 E0= -.16612684E+04 EK= 0.58921E+02 SP= 0.13E+03 SK= 0.92E-02
Information: wavefunction orthogonal band 1207 0.8542
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166107376268E+04 0.19754E+00 -0.16595E+00 2424 0.913E-01 0.661E-01
RMM: 2 -0.166116104858E+04 -0.87286E-01 -0.44337E-01 2910 0.344E-01 0.116E+00
RMM: 3 -0.166134359481E+04 -0.18255E+00 -0.70877E-02 2570 0.151E-01 0.244E+00
RMM: 4 -0.166178476153E+04 -0.44117E+00 -0.62175E-02 2565 0.124E-01 0.400E+00
RMM: 5 -0.166117614825E+04 0.60861E+00 -0.34622E-02 2510 0.106E-01 0.114E+00
RMM: 6 -0.166112343550E+04 0.52713E-01 -0.13507E-02 2497 0.713E-02 0.360E-01
RMM: 7 -0.166112305308E+04 0.38242E-03 -0.57769E-03 2547 0.420E-02 0.319E-01
RMM: 8 -0.166112299979E+04 0.53290E-04 -0.27027E-03 2475 0.299E-02 0.275E-01
RMM: 9 -0.166112482814E+04 -0.18284E-02 -0.23179E-03 2559 0.243E-02 0.339E-01
RMM: 10 -0.166112091030E+04 0.39178E-02 -0.15592E-03 2543 0.222E-02 0.203E-01
RMM: 11 -0.166112031109E+04 0.59921E-03 -0.75645E-04 2487 0.169E-02 0.113E-01
RMM: 12 -0.166111986944E+04 0.44165E-03 -0.24430E-04 2359 0.104E-02 0.490E-02
RMM: 13 -0.166111980923E+04 0.60214E-04 -0.64236E-05 2069 0.524E-03 0.242E-02
RMM: 14 -0.166111980044E+04 0.87934E-05 -0.23506E-05 1569 0.276E-03
4794 T= 1588. E= -.14736806E+04 F= -.16611198E+04 E0= -.16611101E+04 EK= 0.58894E+02 SP= 0.13E+03 SK= 0.22E-02
Information: wavefunction orthogonal band 1210 0.8914
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166038866089E+04 0.73115E+00 -0.16666E+00 2421 0.914E-01 0.637E-01
RMM: 2 -0.166047890781E+04 -0.90247E-01 -0.44542E-01 2921 0.348E-01 0.118E+00
RMM: 3 -0.166061852176E+04 -0.13961E+00 -0.66749E-02 2589 0.146E-01 0.226E+00
RMM: 4 -0.166111737292E+04 -0.49885E+00 -0.58079E-02 2549 0.122E-01 0.414E+00
RMM: 5 -0.166045290919E+04 0.66446E+00 -0.30225E-02 2497 0.102E-01 0.726E-01
RMM: 6 -0.166044334078E+04 0.95684E-02 -0.11403E-02 2513 0.651E-02 0.424E-01
RMM: 7 -0.166043742889E+04 0.59119E-02 -0.43167E-03 2488 0.384E-02 0.294E-01
RMM: 8 -0.166043891699E+04 -0.14881E-02 -0.25652E-03 2522 0.280E-02 0.297E-01
RMM: 9 -0.166043892060E+04 -0.36145E-05 -0.22418E-03 2574 0.240E-02 0.352E-01
RMM: 10 -0.166043545030E+04 0.34703E-02 -0.13629E-03 2525 0.221E-02 0.135E-01
RMM: 11 -0.166043548469E+04 -0.34393E-04 -0.58893E-04 2464 0.151E-02 0.117E-01
RMM: 12 -0.166043501759E+04 0.46710E-03 -0.19082E-04 2323 0.903E-03 0.505E-02
RMM: 13 -0.166043496717E+04 0.50429E-04 -0.63576E-05 2085 0.478E-03 0.265E-02
RMM: 14 -0.166043494783E+04 0.19331E-04 -0.21195E-05 1521 0.274E-03 0.195E-02
RMM: 15 -0.166043494032E+04 0.75147E-05 -0.92027E-06 1383 0.189E-03
4795 T= 1570. E= -.14736746E+04 F= -.16604349E+04 E0= -.16604168E+04 EK= 0.58255E+02 SP= 0.13E+03 SK= 0.13E-04
Information: wavefunction orthogonal band 1207 0.8961
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165930222165E+04 0.11327E+01 -0.16863E+00 2422 0.912E-01 0.603E-01
RMM: 2 -0.165936162161E+04 -0.59400E-01 -0.45117E-01 2924 0.352E-01 0.658E-01
RMM: 3 -0.165968528943E+04 -0.32367E+00 -0.73895E-02 2597 0.150E-01 0.272E+00
RMM: 4 -0.165954524666E+04 0.14004E+00 -0.36382E-02 2480 0.109E-01 0.209E+00
RMM: 5 -0.165938255929E+04 0.16269E+00 -0.14819E-02 2566 0.708E-02 0.111E+00
RMM: 6 -0.165935539849E+04 0.27161E-01 -0.85178E-03 2490 0.526E-02 0.415E-01
RMM: 7 -0.165935200382E+04 0.33947E-02 -0.41869E-03 2495 0.384E-02 0.298E-01
RMM: 8 -0.165935384014E+04 -0.18363E-02 -0.23391E-03 2521 0.270E-02 0.299E-01
RMM: 9 -0.165935478590E+04 -0.94576E-03 -0.21793E-03 2587 0.231E-02 0.354E-01
RMM: 10 -0.165935057849E+04 0.42074E-02 -0.17049E-03 2594 0.229E-02 0.183E-01
RMM: 11 -0.165935005283E+04 0.52566E-03 -0.76075E-04 2500 0.166E-02 0.106E-01
RMM: 12 -0.165934969274E+04 0.36010E-03 -0.24790E-04 2380 0.981E-03 0.520E-02
RMM: 13 -0.165934959950E+04 0.93238E-04 -0.59097E-05 2005 0.513E-03 0.185E-02
RMM: 14 -0.165934959642E+04 0.30788E-05 -0.17045E-05 1475 0.246E-03
4796 T= 1541. E= -.14736417E+04 F= -.16593496E+04 E0= -.16593246E+04 EK= 0.57176E+02 SP= 0.13E+03 SK= 0.74E-03
Information: wavefunction orthogonal band 1204 0.8885
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165821085013E+04 0.11387E+01 -0.16930E+00 2423 0.917E-01 0.612E-01
RMM: 2 -0.165826475375E+04 -0.53904E-01 -0.45057E-01 2925 0.351E-01 0.615E-01
RMM: 3 -0.165874121955E+04 -0.47647E+00 -0.75618E-02 2590 0.152E-01 0.382E+00
RMM: 4 -0.165835689378E+04 0.38433E+00 -0.35379E-02 2466 0.114E-01 0.145E+00
RMM: 5 -0.165832909091E+04 0.27803E-01 -0.15782E-02 2521 0.740E-02 0.119E+00
RMM: 6 -0.165826218826E+04 0.66903E-01 -0.78675E-03 2517 0.488E-02 0.355E-01
RMM: 7 -0.165825994595E+04 0.22423E-02 -0.34517E-03 2457 0.369E-02 0.299E-01
RMM: 8 -0.165826496644E+04 -0.50205E-02 -0.28216E-03 2543 0.291E-02 0.390E-01
RMM: 9 -0.165825989609E+04 0.50703E-02 -0.20129E-03 2547 0.237E-02 0.254E-01
RMM: 10 -0.165825938983E+04 0.50626E-03 -0.12187E-03 2527 0.210E-02 0.162E-01
RMM: 11 -0.165825861703E+04 0.77280E-03 -0.57651E-04 2470 0.146E-02 0.907E-02
RMM: 12 -0.165825831269E+04 0.30435E-03 -0.14714E-04 2303 0.814E-03 0.277E-02
RMM: 13 -0.165825829851E+04 0.14178E-04 -0.39123E-05 1701 0.367E-03 0.130E-02
RMM: 14 -0.165825829713E+04 0.13811E-05 -0.11395E-05 1393 0.205E-03
4797 T= 1511. E= -.14735987E+04 F= -.16582583E+04 E0= -.16582305E+04 EK= 0.56063E+02 SP= 0.13E+03 SK= 0.17E-02
Information: wavefunction orthogonal band 1210 0.8583
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165762977720E+04 0.62852E+00 -0.16750E+00 2421 0.918E-01 0.620E-01
RMM: 2 -0.165767408686E+04 -0.44310E-01 -0.45497E-01 2937 0.346E-01 0.389E-01
RMM: 3 -0.165847649695E+04 -0.80241E+00 -0.90706E-02 2567 0.165E-01 0.482E+00
RMM: 4 -0.165770902342E+04 0.76747E+00 -0.36824E-02 2457 0.117E-01 0.101E+00
RMM: 5 -0.165770784558E+04 0.11778E-02 -0.16412E-02 2557 0.754E-02 0.713E-01
RMM: 6 -0.165770713959E+04 0.70599E-03 -0.80303E-03 2531 0.464E-02 0.958E-01
RMM: 7 -0.165768054639E+04 0.26593E-01 -0.53428E-03 2515 0.417E-02 0.331E-01
RMM: 8 -0.165768490085E+04 -0.43545E-02 -0.31902E-03 2534 0.299E-02 0.345E-01
RMM: 9 -0.165768073661E+04 0.41642E-02 -0.21780E-03 2544 0.240E-02 0.292E-01
RMM: 10 -0.165767832410E+04 0.24125E-02 -0.15172E-03 2540 0.223E-02 0.212E-01
RMM: 11 -0.165767753096E+04 0.79314E-03 -0.70171E-04 2472 0.170E-02 0.984E-02
RMM: 12 -0.165767730274E+04 0.22823E-03 -0.22081E-04 2353 0.991E-03 0.559E-02
RMM: 13 -0.165767720733E+04 0.95410E-04 -0.58271E-05 2014 0.488E-03 0.198E-02
RMM: 14 -0.165767719699E+04 0.10336E-04 -0.17101E-05 1463 0.243E-03 0.113E-02
RMM: 15 -0.165767719391E+04 0.30797E-05 -0.65898E-06 1378 0.151E-03
4798 T= 1494. E= -.14735865E+04 F= -.16576772E+04 E0= -.16576513E+04 EK= 0.55420E+02 SP= 0.13E+03 SK= 0.19E-02
Information: wavefunction orthogonal band 1206 0.8946
Information: wavefunction orthogonal band 1207 0.8955
Information: wavefunction orthogonal band 1208 0.8899
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165776183269E+04 -0.84636E-01 -0.15077E+00 2422 0.864E-01 0.610E-01
RMM: 2 -0.165780259648E+04 -0.40764E-01 -0.42039E-01 2946 0.327E-01 0.354E-01
RMM: 3 -0.165850639031E+04 -0.70379E+00 -0.78997E-02 2571 0.153E-01 0.413E+00
RMM: 4 -0.165785464890E+04 0.65174E+00 -0.33786E-02 2457 0.110E-01 0.140E+00
RMM: 5 -0.165786894863E+04 -0.14300E-01 -0.16878E-02 2564 0.740E-02 0.112E+00
RMM: 6 -0.165781811985E+04 0.50829E-01 -0.85904E-03 2539 0.486E-02 0.488E-01
RMM: 7 -0.165781031929E+04 0.78006E-02 -0.47848E-03 2501 0.392E-02 0.367E-01
RMM: 8 -0.165780875619E+04 0.15631E-02 -0.22967E-03 2468 0.291E-02 0.279E-01
RMM: 9 -0.165780989627E+04 -0.11401E-02 -0.20693E-03 2558 0.224E-02 0.314E-01
RMM: 10 -0.165780598487E+04 0.39114E-02 -0.12061E-03 2516 0.206E-02 0.111E-01
RMM: 11 -0.165780570773E+04 0.27714E-03 -0.37798E-04 2431 0.131E-02 0.505E-02
RMM: 12 -0.165780566323E+04 0.44502E-04 -0.98416E-05 2274 0.645E-03 0.282E-02
RMM: 13 -0.165780564987E+04 0.13358E-04 -0.37058E-05 1671 0.325E-03 0.177E-02
RMM: 14 -0.165780564321E+04 0.66566E-05 -0.11331E-05 1396 0.199E-03
4799 T= 1495. E= -.14735987E+04 F= -.16578056E+04 E0= -.16577851E+04 EK= 0.55467E+02 SP= 0.13E+03 SK= 0.16E-02
Information: wavefunction orthogonal band 1202 0.8995
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165838688182E+04 -0.58123E+00 -0.13671E+00 2421 0.827E-01 0.628E-01
RMM: 2 -0.165842843986E+04 -0.41558E-01 -0.38188E-01 2934 0.312E-01 0.491E-01
RMM: 3 -0.165914488117E+04 -0.71644E+00 -0.81582E-02 2553 0.154E-01 0.416E+00
RMM: 4 -0.165855236449E+04 0.59252E+00 -0.36812E-02 2449 0.115E-01 0.185E+00
RMM: 5 -0.165844559069E+04 0.10677E+00 -0.14994E-02 2540 0.722E-02 0.766E-01
RMM: 6 -0.165843104887E+04 0.14542E-01 -0.62255E-03 2468 0.493E-02 0.388E-01
RMM: 7 -0.165843722216E+04 -0.61733E-02 -0.44621E-03 2522 0.348E-02 0.449E-01
RMM: 8 -0.165842716036E+04 0.10062E-01 -0.21448E-03 2479 0.270E-02 0.194E-01
RMM: 9 -0.165842839663E+04 -0.12363E-02 -0.15489E-03 2520 0.226E-02 0.273E-01
RMM: 10 -0.165842902477E+04 -0.62814E-03 -0.14199E-03 2591 0.204E-02 0.219E-01
RMM: 11 -0.165842697702E+04 0.20477E-02 -0.74116E-04 2525 0.137E-02 0.951E-02
RMM: 12 -0.165842647805E+04 0.49897E-03 -0.17806E-04 2312 0.881E-03 0.351E-02
RMM: 13 -0.165842645506E+04 0.22995E-04 -0.44618E-05 1757 0.411E-03 0.159E-02
RMM: 14 -0.165842645359E+04 0.14680E-05 -0.15007E-05 1435 0.227E-03
4800 T= 1509. E= -.14736316E+04 F= -.16584265E+04 E0= -.16584127E+04 EK= 0.55991E+02 SP= 0.13E+03 SK= 0.17E-02
Information: wavefunction orthogonal band 1210 0.8983
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165906736655E+04 -0.64091E+00 -0.13766E+00 2421 0.840E-01 0.628E-01
RMM: 2 -0.165914151094E+04 -0.74144E-01 -0.36003E-01 2914 0.315E-01 0.112E+00
RMM: 3 -0.165929611640E+04 -0.15461E+00 -0.58256E-02 2577 0.136E-01 0.234E+00
RMM: 4 -0.165939913682E+04 -0.10302E+00 -0.47403E-02 2506 0.116E-01 0.286E+00
RMM: 5 -0.165919444323E+04 0.20469E+00 -0.24233E-02 2500 0.870E-02 0.118E+00
RMM: 6 -0.165910832946E+04 0.86114E-01 -0.96514E-03 2496 0.575E-02 0.361E-01
RMM: 7 -0.165910791032E+04 0.41914E-03 -0.61070E-03 2532 0.422E-02 0.317E-01
RMM: 8 -0.165910788112E+04 0.29196E-04 -0.24051E-03 2465 0.297E-02 0.264E-01
RMM: 9 -0.165910784786E+04 0.33262E-04 -0.18347E-03 2534 0.217E-02 0.261E-01
RMM: 10 -0.165910459855E+04 0.32493E-02 -0.12557E-03 2515 0.210E-02 0.123E-01
RMM: 11 -0.165910452336E+04 0.75192E-04 -0.44837E-04 2461 0.130E-02 0.783E-02
RMM: 12 -0.165910422938E+04 0.29398E-03 -0.15463E-04 2347 0.747E-03 0.443E-02
RMM: 13 -0.165910417770E+04 0.51679E-04 -0.48105E-05 1839 0.443E-03 0.237E-02
RMM: 14 -0.165910416730E+04 0.10406E-04 -0.15972E-05 1432 0.250E-03 0.131E-02
RMM: 15 -0.165910416682E+04 0.47949E-06 -0.72886E-06 1374 0.168E-03
4801 T= 1525. E= -.14736578E+04 F= -.16591042E+04 E0= -.16590968E+04 EK= 0.56569E+02 SP= 0.13E+03 SK= 0.26E-02
Information: wavefunction orthogonal band 1207 0.8958
Information: wavefunction orthogonal band 1209 0.8878
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165947971986E+04 -0.37555E+00 -0.13845E+00 2421 0.849E-01 0.608E-01
RMM: 2 -0.165952511076E+04 -0.45391E-01 -0.33944E-01 2907 0.317E-01 0.685E-01
RMM: 3 -0.165994413059E+04 -0.41902E+00 -0.67433E-02 2575 0.143E-01 0.351E+00
RMM: 4 -0.165955898323E+04 0.38515E+00 -0.27224E-02 2460 0.101E-01 0.117E+00
RMM: 5 -0.165954778169E+04 0.11202E-01 -0.11441E-02 2558 0.626E-02 0.768E-01
RMM: 6 -0.165952889298E+04 0.18889E-01 -0.73135E-03 2557 0.435E-02 0.497E-01
RMM: 7 -0.165951727461E+04 0.11618E-01 -0.33931E-03 2468 0.343E-02 0.309E-01
RMM: 8 -0.165951812328E+04 -0.84867E-03 -0.21299E-03 2486 0.273E-02 0.329E-01
RMM: 9 -0.165951851256E+04 -0.38927E-03 -0.17025E-03 2538 0.223E-02 0.237E-01
RMM: 10 -0.165951723434E+04 0.12782E-02 -0.17183E-03 2626 0.206E-02 0.206E-01
RMM: 11 -0.165951522356E+04 0.20108E-02 -0.68478E-04 2484 0.158E-02 0.676E-02
RMM: 12 -0.165951515931E+04 0.64251E-04 -0.15850E-04 2307 0.816E-03 0.408E-02
RMM: 13 -0.165951511766E+04 0.41654E-04 -0.55640E-05 1880 0.420E-03 0.192E-02
RMM: 14 -0.165951511389E+04 0.37614E-05 -0.16850E-05 1459 0.235E-03
4802 T= 1533. E= -.14736659E+04 F= -.16595151E+04 E0= -.16595127E+04 EK= 0.56875E+02 SP= 0.13E+03 SK= 0.45E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165951031841E+04 0.47992E-02 -0.13998E+00 2421 0.852E-01 0.601E-01
RMM: 2 -0.165954892363E+04 -0.38605E-01 -0.34684E-01 2896 0.322E-01 0.498E-01
RMM: 3 -0.166018142678E+04 -0.63250E+00 -0.81451E-02 2561 0.155E-01 0.412E+00
RMM: 4 -0.165962729089E+04 0.55414E+00 -0.35353E-02 2461 0.112E-01 0.148E+00
RMM: 5 -0.165956795911E+04 0.59332E-01 -0.13093E-02 2546 0.680E-02 0.609E-01
RMM: 6 -0.165955732378E+04 0.10635E-01 -0.79207E-03 2586 0.444E-02 0.464E-01
RMM: 7 -0.165954982220E+04 0.75016E-02 -0.41405E-03 2482 0.368E-02 0.310E-01
RMM: 8 -0.165954812652E+04 0.16957E-02 -0.16986E-03 2461 0.252E-02 0.186E-01
RMM: 9 -0.165955447283E+04 -0.63463E-02 -0.21291E-03 2607 0.222E-02 0.323E-01
RMM: 10 -0.165954761120E+04 0.68616E-02 -0.16553E-03 2595 0.214E-02 0.170E-01
RMM: 11 -0.165954733998E+04 0.27122E-03 -0.63845E-04 2487 0.153E-02 0.111E-01
RMM: 12 -0.165954695172E+04 0.38825E-03 -0.18414E-04 2322 0.906E-03 0.333E-02
RMM: 13 -0.165954693479E+04 0.16931E-04 -0.48717E-05 1824 0.410E-03 0.209E-02
RMM: 14 -0.165954692542E+04 0.93690E-05 -0.14811E-05 1441 0.229E-03
4803 T= 1531. E= -.14736633E+04 F= -.16595469E+04 E0= -.16595484E+04 EK= 0.56781E+02 SP= 0.13E+03 SK= 0.71E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165915249172E+04 0.39444E+00 -0.14795E+00 2422 0.865E-01 0.586E-01
RMM: 2 -0.165920199637E+04 -0.49505E-01 -0.38405E-01 2909 0.332E-01 0.661E-01
RMM: 3 -0.165956395677E+04 -0.36196E+00 -0.67448E-02 2565 0.145E-01 0.317E+00
RMM: 4 -0.165926690692E+04 0.29705E+00 -0.29923E-02 2469 0.104E-01 0.144E+00
RMM: 5 -0.165922581501E+04 0.41092E-01 -0.12005E-02 2525 0.646E-02 0.734E-01
RMM: 6 -0.165919993423E+04 0.25881E-01 -0.65396E-03 2565 0.423E-02 0.392E-01
RMM: 7 -0.165919458984E+04 0.53444E-02 -0.32192E-03 2470 0.338E-02 0.283E-01
RMM: 8 -0.165919423593E+04 0.35392E-03 -0.14917E-03 2459 0.240E-02 0.191E-01
RMM: 9 -0.165919398450E+04 0.25142E-03 -0.11998E-03 2499 0.204E-02 0.174E-01
RMM: 10 -0.165919446634E+04 -0.48184E-03 -0.81020E-04 2511 0.166E-02 0.155E-01
RMM: 11 -0.165919381293E+04 0.65341E-03 -0.48246E-04 2488 0.116E-02 0.115E-01
RMM: 12 -0.165919311789E+04 0.69504E-03 -0.16038E-04 2318 0.812E-03 0.332E-02
RMM: 13 -0.165919310168E+04 0.16214E-04 -0.41527E-05 1728 0.401E-03 0.164E-02
RMM: 14 -0.165919309929E+04 0.23872E-05 -0.14285E-05 1434 0.222E-03
4804 T= 1517. E= -.14736500E+04 F= -.16591931E+04 E0= -.16591972E+04 EK= 0.56284E+02 SP= 0.13E+03 SK= 0.95E-02
Information: wavefunction orthogonal band 1210 0.8957
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165856826902E+04 0.62483E+00 -0.15331E+00 2422 0.871E-01 0.575E-01
RMM: 2 -0.165866367799E+04 -0.95409E-01 -0.41398E-01 2923 0.337E-01 0.129E+00
RMM: 3 -0.165869951388E+04 -0.35836E-01 -0.56982E-02 2603 0.136E-01 0.160E+00
RMM: 4 -0.165874385217E+04 -0.44338E-01 -0.23195E-02 2539 0.870E-02 0.170E+00
RMM: 5 -0.165861570783E+04 0.12814E+00 -0.91492E-03 2473 0.570E-02 0.377E-01
RMM: 6 -0.165862296761E+04 -0.72598E-02 -0.66790E-03 2530 0.445E-02 0.509E-01
RMM: 7 -0.165861358888E+04 0.93787E-02 -0.33357E-03 2504 0.319E-02 0.264E-01
RMM: 8 -0.165861289726E+04 0.69162E-03 -0.16766E-03 2491 0.247E-02 0.190E-01
RMM: 9 -0.165861699391E+04 -0.40966E-02 -0.19367E-03 2626 0.218E-02 0.296E-01
RMM: 10 -0.165861197380E+04 0.50201E-02 -0.11534E-03 2554 0.184E-02 0.110E-01
RMM: 11 -0.165861170043E+04 0.27337E-03 -0.33632E-04 2412 0.112E-02 0.656E-02
RMM: 12 -0.165861153486E+04 0.16556E-03 -0.89289E-05 2194 0.604E-03 0.248E-02
RMM: 13 -0.165861152251E+04 0.12358E-04 -0.31029E-05 1625 0.307E-03 0.155E-02
RMM: 14 -0.165861151980E+04 0.27054E-05 -0.88459E-06 1382 0.184E-03
4805 T= 1497. E= -.14736321E+04 F= -.16586115E+04 E0= -.16586168E+04 EK= 0.55550E+02 SP= 0.13E+03 SK= 0.10E-01
Information: wavefunction orthogonal band 1204 0.8972
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165799163370E+04 0.61989E+00 -0.14965E+00 2423 0.850E-01 0.559E-01
RMM: 2 -0.165803960465E+04 -0.47971E-01 -0.42108E-01 2942 0.332E-01 0.510E-01
RMM: 3 -0.165839630154E+04 -0.35670E+00 -0.75363E-02 2528 0.155E-01 0.284E+00
RMM: 4 -0.165814068835E+04 0.25561E+00 -0.37399E-02 2528 0.104E-01 0.161E+00
RMM: 5 -0.165815691086E+04 -0.16223E-01 -0.18665E-02 2497 0.777E-02 0.165E+00
RMM: 6 -0.165804381360E+04 0.11310E+00 -0.91552E-03 2507 0.533E-02 0.456E-01
RMM: 7 -0.165803879041E+04 0.50232E-02 -0.52154E-03 2522 0.406E-02 0.290E-01
RMM: 8 -0.165804619759E+04 -0.74072E-02 -0.37721E-03 2555 0.307E-02 0.447E-01
RMM: 9 -0.165803625137E+04 0.99462E-02 -0.19969E-03 2515 0.245E-02 0.175E-01
RMM: 10 -0.165803632669E+04 -0.75312E-04 -0.12834E-03 2528 0.211E-02 0.155E-01
RMM: 11 -0.165803585460E+04 0.47209E-03 -0.63353E-04 2479 0.155E-02 0.908E-02
RMM: 12 -0.165803555354E+04 0.30105E-03 -0.20175E-04 2347 0.907E-03 0.504E-02
RMM: 13 -0.165803549020E+04 0.63345E-04 -0.52350E-05 1895 0.481E-03 0.208E-02
RMM: 14 -0.165803548532E+04 0.48764E-05 -0.16993E-05 1456 0.250E-03
4806 T= 1478. E= -.14736177E+04 F= -.16580355E+04 E0= -.16580407E+04 EK= 0.54823E+02 SP= 0.13E+03 SK= 0.90E-02
Information: wavefunction orthogonal band 1209 0.8478
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165759615436E+04 0.43934E+00 -0.13866E+00 2421 0.818E-01 0.558E-01
RMM: 2 -0.165771039868E+04 -0.11424E+00 -0.40000E-01 2932 0.323E-01 0.157E+00
RMM: 3 -0.165770490798E+04 0.54907E-02 -0.53951E-02 2601 0.132E-01 0.141E+00
RMM: 4 -0.165770314886E+04 0.17591E-02 -0.25584E-02 2610 0.858E-02 0.982E-01
RMM: 5 -0.165769435481E+04 0.87941E-02 -0.10952E-02 2506 0.565E-02 0.115E+00
RMM: 6 -0.165763944897E+04 0.54906E-01 -0.61361E-03 2496 0.434E-02 0.305E-01
RMM: 7 -0.165763904443E+04 0.40453E-03 -0.29364E-03 2487 0.331E-02 0.270E-01
RMM: 8 -0.165764556936E+04 -0.65249E-02 -0.30418E-03 2604 0.281E-02 0.395E-01
RMM: 9 -0.165763840808E+04 0.71613E-02 -0.19108E-03 2564 0.233E-02 0.160E-01
RMM: 10 -0.165763777679E+04 0.63129E-03 -0.77825E-04 2474 0.175E-02 0.924E-02
RMM: 11 -0.165763760123E+04 0.17556E-03 -0.27070E-04 2419 0.105E-02 0.625E-02
RMM: 12 -0.165763744343E+04 0.15781E-03 -0.82220E-05 2202 0.585E-03 0.272E-02
RMM: 13 -0.165763743284E+04 0.10587E-04 -0.31039E-05 1637 0.317E-03 0.200E-02
RMM: 14 -0.165763742357E+04 0.92684E-05 -0.10409E-05 1382 0.194E-03
4807 T= 1463. E= -.14736131E+04 F= -.16576374E+04 E0= -.16576429E+04 EK= 0.54286E+02 SP= 0.13E+03 SK= 0.61E-02
Information: wavefunction orthogonal band 1201 0.8856
Information: wavefunction orthogonal band 1206 0.8924
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165745318301E+04 0.18425E+00 -0.13396E+00 2420 0.817E-01 0.560E-01
RMM: 2 -0.165754641132E+04 -0.93228E-01 -0.36385E-01 2926 0.317E-01 0.127E+00
RMM: 3 -0.165758931363E+04 -0.42902E-01 -0.52189E-02 2607 0.129E-01 0.174E+00
RMM: 4 -0.165753027034E+04 0.59043E-01 -0.21017E-02 2529 0.844E-02 0.807E-01
RMM: 5 -0.165751025848E+04 0.20012E-01 -0.86020E-03 2502 0.536E-02 0.632E-01
RMM: 6 -0.165750133034E+04 0.89281E-02 -0.45599E-03 2546 0.348E-02 0.534E-01
RMM: 7 -0.165749363713E+04 0.76932E-02 -0.31287E-03 2504 0.327E-02 0.305E-01
RMM: 8 -0.165749655442E+04 -0.29173E-02 -0.29042E-03 2602 0.283E-02 0.369E-01
RMM: 9 -0.165749203897E+04 0.45155E-02 -0.19138E-03 2577 0.232E-02 0.170E-01
RMM: 10 -0.165749138573E+04 0.65324E-03 -0.93573E-04 2506 0.172E-02 0.126E-01
RMM: 11 -0.165749072017E+04 0.66556E-03 -0.32210E-04 2430 0.115E-02 0.545E-02
RMM: 12 -0.165749065682E+04 0.63358E-04 -0.85695E-05 2219 0.608E-03 0.270E-02
RMM: 13 -0.165749063808E+04 0.18739E-04 -0.30732E-05 1634 0.320E-03 0.180E-02
RMM: 14 -0.165749063048E+04 0.75961E-05 -0.10279E-05 1382 0.197E-03
4808 T= 1456. E= -.14736180E+04 F= -.16574906E+04 E0= -.16574973E+04 EK= 0.54024E+02 SP= 0.13E+03 SK= 0.32E-02
Information: wavefunction orthogonal band 1210 0.8741
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165752318917E+04 -0.32551E-01 -0.13422E+00 2421 0.821E-01 0.579E-01
RMM: 2 -0.165762175165E+04 -0.98562E-01 -0.35700E-01 2918 0.316E-01 0.138E+00
RMM: 3 -0.165765114529E+04 -0.29394E-01 -0.52180E-02 2595 0.130E-01 0.165E+00
RMM: 4 -0.165765092523E+04 0.22005E-03 -0.23309E-02 2539 0.873E-02 0.132E+00
RMM: 5 -0.165757579588E+04 0.75129E-01 -0.93792E-03 2492 0.555E-02 0.551E-01
RMM: 6 -0.165756794224E+04 0.78536E-02 -0.60026E-03 2587 0.392E-02 0.399E-01
RMM: 7 -0.165756268971E+04 0.52525E-02 -0.31244E-03 2485 0.310E-02 0.305E-01
RMM: 8 -0.165756235707E+04 0.33264E-03 -0.21211E-03 2511 0.269E-02 0.249E-01
RMM: 9 -0.165756466603E+04 -0.23090E-02 -0.21826E-03 2612 0.239E-02 0.320E-01
RMM: 10 -0.165756039633E+04 0.42697E-02 -0.12329E-03 2549 0.195E-02 0.123E-01
RMM: 11 -0.165756006568E+04 0.33065E-03 -0.39406E-04 2426 0.132E-02 0.583E-02
RMM: 12 -0.165755999748E+04 0.68199E-04 -0.96796E-05 2238 0.669E-03 0.238E-02
RMM: 13 -0.165755998876E+04 0.87151E-05 -0.35629E-05 1676 0.323E-03
4809 T= 1456. E= -.14736214E+04 F= -.16575600E+04 E0= -.16575681E+04 EK= 0.54019E+02 SP= 0.13E+03 SK= 0.10E-02
Information: wavefunction orthogonal band 1204 0.8956
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165772340557E+04 -0.16341E+00 -0.13498E+00 2421 0.821E-01 0.575E-01
RMM: 2 -0.165776895712E+04 -0.45552E-01 -0.35923E-01 2924 0.316E-01 0.618E-01
RMM: 3 -0.165818761593E+04 -0.41866E+00 -0.67694E-02 2568 0.144E-01 0.347E+00
RMM: 4 -0.165791976653E+04 0.26785E+00 -0.30679E-02 2481 0.103E-01 0.175E+00
RMM: 5 -0.165777469092E+04 0.14508E+00 -0.12426E-02 2511 0.672E-02 0.568E-01
RMM: 6 -0.165777231431E+04 0.23766E-02 -0.77315E-03 2576 0.463E-02 0.441E-01
RMM: 7 -0.165776361416E+04 0.87001E-02 -0.36026E-03 2476 0.337E-02 0.304E-01
RMM: 8 -0.165776246814E+04 0.11460E-02 -0.16066E-03 2478 0.242E-02 0.228E-01
RMM: 9 -0.165776410268E+04 -0.16345E-02 -0.14703E-03 2555 0.202E-02 0.273E-01
RMM: 10 -0.165776197915E+04 0.21235E-02 -0.12893E-03 2601 0.192E-02 0.150E-01
RMM: 11 -0.165776142346E+04 0.55570E-03 -0.56364E-04 2496 0.142E-02 0.910E-02
RMM: 12 -0.165776110756E+04 0.31589E-03 -0.16149E-04 2348 0.808E-03 0.368E-02
RMM: 13 -0.165776105316E+04 0.54406E-04 -0.42958E-05 1752 0.398E-03 0.191E-02
RMM: 14 -0.165776104775E+04 0.54010E-05 -0.14065E-05 1394 0.230E-03
4810 T= 1461. E= -.14736230E+04 F= -.16577610E+04 E0= -.16577699E+04 EK= 0.54186E+02 SP= 0.13E+03 SK= 0.81E-04
Information: wavefunction orthogonal band 1210 0.8981
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165795483242E+04 -0.19378E+00 -0.13867E+00 2421 0.824E-01 0.564E-01
RMM: 2 -0.165806870661E+04 -0.11387E+00 -0.37584E-01 2907 0.321E-01 0.145E+00
RMM: 3 -0.165808106645E+04 -0.12360E-01 -0.55219E-02 2612 0.133E-01 0.164E+00
RMM: 4 -0.165805147739E+04 0.29589E-01 -0.29610E-02 2537 0.951E-02 0.113E+00
RMM: 5 -0.165801055708E+04 0.40920E-01 -0.11444E-02 2456 0.649E-02 0.589E-01
RMM: 6 -0.165800640467E+04 0.41524E-02 -0.51230E-03 2635 0.356E-02 0.476E-01
RMM: 7 -0.165799968097E+04 0.67237E-02 -0.37556E-03 2521 0.334E-02 0.355E-01
RMM: 8 -0.165799979418E+04 -0.11321E-03 -0.27802E-03 2561 0.274E-02 0.364E-01
RMM: 9 -0.165799511213E+04 0.46820E-02 -0.18184E-03 2553 0.235E-02 0.154E-01
RMM: 10 -0.165799464248E+04 0.46965E-03 -0.72991E-04 2463 0.173E-02 0.120E-01
RMM: 11 -0.165799429060E+04 0.35188E-03 -0.23975E-04 2383 0.106E-02 0.535E-02
RMM: 12 -0.165799423069E+04 0.59905E-04 -0.69464E-05 2108 0.543E-03 0.256E-02
RMM: 13 -0.165799422284E+04 0.78500E-05 -0.24665E-05 1564 0.293E-03
4811 T= 1467. E= -.14736261E+04 F= -.16579942E+04 E0= -.16580030E+04 EK= 0.54420E+02 SP= 0.13E+03 SK= 0.12E-03
Information: wavefunction orthogonal band 1205 0.8673
Information: wavefunction orthogonal band 1208 0.8955
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165816463256E+04 -0.17040E+00 -0.14010E+00 2421 0.830E-01 0.572E-01
RMM: 2 -0.165822887276E+04 -0.64240E-01 -0.37848E-01 2932 0.322E-01 0.855E-01
RMM: 3 -0.165843494663E+04 -0.20607E+00 -0.57631E-02 2609 0.134E-01 0.256E+00
RMM: 4 -0.165826834443E+04 0.16660E+00 -0.29855E-02 2497 0.991E-02 0.113E+00
RMM: 5 -0.165825820986E+04 0.10135E-01 -0.12547E-02 2486 0.666E-02 0.969E-01
RMM: 6 -0.165821082642E+04 0.47383E-01 -0.57947E-03 2544 0.411E-02 0.400E-01
RMM: 7 -0.165820704274E+04 0.37837E-02 -0.36131E-03 2501 0.342E-02 0.320E-01
RMM: 8 -0.165820773160E+04 -0.68886E-03 -0.20127E-03 2504 0.261E-02 0.269E-01
RMM: 9 -0.165820808099E+04 -0.34939E-03 -0.20657E-03 2615 0.221E-02 0.258E-01
RMM: 10 -0.165820526117E+04 0.28198E-02 -0.13496E-03 2567 0.203E-02 0.151E-01
RMM: 11 -0.165820471975E+04 0.54142E-03 -0.40284E-04 2435 0.136E-02 0.629E-02
RMM: 12 -0.165820464859E+04 0.71157E-04 -0.11260E-04 2282 0.700E-03 0.293E-02
RMM: 13 -0.165820463424E+04 0.14353E-04 -0.34654E-05 1658 0.347E-03 0.146E-02
RMM: 14 -0.165820463403E+04 0.21058E-06 -0.11110E-05 1399 0.198E-03
4812 T= 1473. E= -.14736260E+04 F= -.16582046E+04 E0= -.16582138E+04 EK= 0.54663E+02 SP= 0.13E+03 SK= 0.76E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165835420380E+04 -0.14957E+00 -0.14707E+00 2421 0.847E-01 0.579E-01
RMM: 2 -0.165844325204E+04 -0.89048E-01 -0.40799E-01 2934 0.330E-01 0.118E+00
RMM: 3 -0.165851883278E+04 -0.75581E-01 -0.55748E-02 2603 0.134E-01 0.188E+00
RMM: 4 -0.165848485507E+04 0.33978E-01 -0.24425E-02 2524 0.903E-02 0.133E+00
RMM: 5 -0.165842141201E+04 0.63443E-01 -0.10063E-02 2505 0.586E-02 0.670E-01
RMM: 6 -0.165840330291E+04 0.18109E-01 -0.60532E-03 2564 0.410E-02 0.395E-01
RMM: 7 -0.165839892546E+04 0.43775E-02 -0.30670E-03 2481 0.325E-02 0.313E-01
RMM: 8 -0.165839843086E+04 0.49460E-03 -0.17402E-03 2484 0.254E-02 0.225E-01
RMM: 9 -0.165840167204E+04 -0.32412E-02 -0.22075E-03 2656 0.231E-02 0.306E-01
RMM: 10 -0.165839725739E+04 0.44147E-02 -0.15334E-03 2615 0.201E-02 0.127E-01
RMM: 11 -0.165839678592E+04 0.47146E-03 -0.36995E-04 2420 0.127E-02 0.532E-02
RMM: 12 -0.165839673698E+04 0.48946E-04 -0.91039E-05 2236 0.637E-03 0.215E-02
RMM: 13 -0.165839673035E+04 0.66271E-05 -0.27748E-05 1604 0.296E-03
4813 T= 1480. E= -.14736213E+04 F= -.16583967E+04 E0= -.16584080E+04 EK= 0.54916E+02 SP= 0.13E+03 SK= 0.16E-02
Information: wavefunction orthogonal band 1202 0.8826
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165862607815E+04 -0.22934E+00 -0.15034E+00 2422 0.856E-01 0.606E-01
RMM: 2 -0.165891610122E+04 -0.29002E+00 -0.44288E-01 2919 0.338E-01 0.262E+00
RMM: 3 -0.165870961186E+04 0.20649E+00 -0.67329E-02 2551 0.149E-01 0.115E+00
RMM: 4 -0.165908468292E+04 -0.37507E+00 -0.53151E-02 2541 0.119E-01 0.290E+00
RMM: 5 -0.165868735137E+04 0.39733E+00 -0.23102E-02 2479 0.865E-02 0.581E-01
RMM: 6 -0.165867986026E+04 0.74911E-02 -0.93875E-03 2541 0.545E-02 0.422E-01
RMM: 7 -0.165867340236E+04 0.64579E-02 -0.47547E-03 2503 0.383E-02 0.326E-01
RMM: 8 -0.165867508319E+04 -0.16808E-02 -0.26211E-03 2507 0.295E-02 0.307E-01
RMM: 9 -0.165867298874E+04 0.20944E-02 -0.17156E-03 2524 0.217E-02 0.214E-01
RMM: 10 -0.165867085612E+04 0.21326E-02 -0.89041E-04 2480 0.184E-02 0.997E-02
RMM: 11 -0.165867062946E+04 0.22667E-03 -0.29506E-04 2410 0.116E-02 0.492E-02
RMM: 12 -0.165867061628E+04 0.13176E-04 -0.11337E-04 2383 0.599E-03 0.368E-02
RMM: 13 -0.165867055630E+04 0.59983E-04 -0.35414E-05 1669 0.346E-03 0.202E-02
RMM: 14 -0.165867054890E+04 0.73948E-05 -0.11891E-05 1384 0.216E-03
4814 T= 1490. E= -.14736155E+04 F= -.16586705E+04 E0= -.16586847E+04 EK= 0.55271E+02 SP= 0.13E+03 SK= 0.24E-02
Information: wavefunction orthogonal band 1205 0.8708
Information: wavefunction orthogonal band 1209 0.8886
Information: wavefunction orthogonal band 1210 0.8926
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165909932087E+04 -0.42876E+00 -0.15107E+00 2424 0.850E-01 0.612E-01
RMM: 2 -0.165922673179E+04 -0.12741E+00 -0.43793E-01 2941 0.334E-01 0.158E+00
RMM: 3 -0.165924025042E+04 -0.13519E-01 -0.60613E-02 2584 0.140E-01 0.168E+00
RMM: 4 -0.165945666179E+04 -0.21641E+00 -0.39961E-02 2630 0.987E-02 0.215E+00
RMM: 5 -0.165916561669E+04 0.29105E+00 -0.18848E-02 2492 0.752E-02 0.771E-01
RMM: 6 -0.165914764544E+04 0.17971E-01 -0.84803E-03 2525 0.505E-02 0.342E-01
RMM: 7 -0.165914885256E+04 -0.12071E-02 -0.46472E-03 2562 0.362E-02 0.337E-01
RMM: 8 -0.165914894688E+04 -0.94326E-04 -0.28841E-03 2529 0.295E-02 0.302E-01
RMM: 9 -0.165914655343E+04 0.23935E-02 -0.17337E-03 2524 0.220E-02 0.205E-01
RMM: 10 -0.165914462550E+04 0.19279E-02 -0.76095E-04 2451 0.180E-02 0.787E-02
RMM: 11 -0.165914450318E+04 0.12232E-03 -0.22557E-04 2411 0.105E-02 0.370E-02
RMM: 12 -0.165914448377E+04 0.19409E-04 -0.63438E-05 2065 0.509E-03 0.227E-02
RMM: 13 -0.165914447605E+04 0.77198E-05 -0.22267E-05 1552 0.269E-03
4815 T= 1505. E= -.14736196E+04 F= -.16591445E+04 E0= -.16591593E+04 EK= 0.55826E+02 SP= 0.13E+03 SK= 0.25E-02
Information: wavefunction orthogonal band 1199 0.8771
Information: wavefunction orthogonal band 1204 0.8861
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165976658065E+04 -0.62210E+00 -0.14596E+00 2424 0.837E-01 0.597E-01
RMM: 2 -0.165981335626E+04 -0.46776E-01 -0.42071E-01 2957 0.326E-01 0.550E-01
RMM: 3 -0.166040839630E+04 -0.59504E+00 -0.80958E-02 2558 0.156E-01 0.418E+00
RMM: 4 -0.165988285033E+04 0.52555E+00 -0.36139E-02 2488 0.110E-01 0.103E+00
RMM: 5 -0.165987803786E+04 0.48125E-02 -0.15769E-02 2547 0.718E-02 0.115E+00
RMM: 6 -0.165981923044E+04 0.58807E-01 -0.73945E-03 2493 0.473E-02 0.500E-01
RMM: 7 -0.165981216856E+04 0.70619E-02 -0.45054E-03 2525 0.385E-02 0.273E-01
RMM: 8 -0.165981199107E+04 0.17749E-03 -0.15342E-03 2447 0.247E-02 0.225E-01
RMM: 9 -0.165981433363E+04 -0.23426E-02 -0.16857E-03 2593 0.213E-02 0.282E-01
RMM: 10 -0.165981189208E+04 0.24415E-02 -0.15854E-03 2630 0.208E-02 0.189E-01
RMM: 11 -0.165981087441E+04 0.10177E-02 -0.64341E-04 2488 0.154E-02 0.757E-02
RMM: 12 -0.165981071928E+04 0.15512E-03 -0.17195E-04 2337 0.844E-03 0.411E-02
RMM: 13 -0.165981065417E+04 0.65118E-04 -0.51673E-05 1881 0.429E-03 0.208E-02
RMM: 14 -0.165981064761E+04 0.65603E-05 -0.14768E-05 1408 0.242E-03
4816 T= 1524. E= -.14736379E+04 F= -.16598106E+04 E0= -.16598232E+04 EK= 0.56555E+02 SP= 0.13E+03 SK= 0.18E-02
Information: wavefunction orthogonal band 1206 0.8935
Information: wavefunction orthogonal band 1207 0.8916
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166045143263E+04 -0.64078E+00 -0.14287E+00 2421 0.843E-01 0.618E-01
RMM: 2 -0.166051832554E+04 -0.66893E-01 -0.39521E-01 2938 0.321E-01 0.941E-01
RMM: 3 -0.166075517692E+04 -0.23685E+00 -0.64394E-02 2569 0.142E-01 0.268E+00
RMM: 4 -0.166081636726E+04 -0.61190E-01 -0.39163E-02 2527 0.107E-01 0.245E+00
RMM: 5 -0.166050112781E+04 0.31524E+00 -0.15608E-02 2478 0.749E-02 0.505E-01
RMM: 6 -0.166050252942E+04 -0.14016E-02 -0.87459E-03 2569 0.502E-02 0.445E-01
RMM: 7 -0.166049665497E+04 0.58744E-02 -0.45495E-03 2495 0.368E-02 0.335E-01
RMM: 8 -0.166049433330E+04 0.23217E-02 -0.19179E-03 2485 0.258E-02 0.203E-01
RMM: 9 -0.166049805253E+04 -0.37192E-02 -0.20734E-03 2601 0.225E-02 0.350E-01
RMM: 10 -0.166049346630E+04 0.45862E-02 -0.16565E-03 2601 0.218E-02 0.165E-01
RMM: 11 -0.166049287825E+04 0.58805E-03 -0.55843E-04 2474 0.149E-02 0.637E-02
RMM: 12 -0.166049282344E+04 0.54802E-04 -0.16032E-04 2323 0.795E-03 0.480E-02
RMM: 13 -0.166049272906E+04 0.94387E-04 -0.49738E-05 1860 0.429E-03 0.202E-02
RMM: 14 -0.166049272303E+04 0.60277E-05 -0.16076E-05 1430 0.249E-03
4817 T= 1544. E= -.14736580E+04 F= -.16604927E+04 E0= -.16605016E+04 EK= 0.57276E+02 SP= 0.13E+03 SK= 0.53E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166089207902E+04 -0.39935E+00 -0.15248E+00 2424 0.860E-01 0.651E-01
RMM: 2 -0.166099115699E+04 -0.99078E-01 -0.43049E-01 2940 0.331E-01 0.123E+00
RMM: 3 -0.166111945421E+04 -0.12830E+00 -0.64768E-02 2572 0.143E-01 0.226E+00
RMM: 4 -0.166144777173E+04 -0.32832E+00 -0.51989E-02 2559 0.116E-01 0.296E+00
RMM: 5 -0.166096852218E+04 0.47925E+00 -0.25659E-02 2492 0.902E-02 0.109E+00
RMM: 6 -0.166094016115E+04 0.28361E-01 -0.11274E-02 2509 0.615E-02 0.398E-01
RMM: 7 -0.166093856514E+04 0.15960E-02 -0.42220E-03 2466 0.395E-02 0.304E-01
RMM: 8 -0.166094661158E+04 -0.80464E-02 -0.36952E-03 2561 0.313E-02 0.400E-01
RMM: 9 -0.166093809794E+04 0.85136E-02 -0.24036E-03 2559 0.257E-02 0.190E-01
RMM: 10 -0.166093719187E+04 0.90607E-03 -0.95809E-04 2470 0.197E-02 0.117E-01
RMM: 11 -0.166093709767E+04 0.94196E-04 -0.43461E-04 2449 0.132E-02 0.836E-02
RMM: 12 -0.166093682484E+04 0.27283E-03 -0.14313E-04 2332 0.754E-03 0.400E-02
RMM: 13 -0.166093679038E+04 0.34456E-04 -0.43004E-05 1741 0.404E-03 0.186E-02
RMM: 14 -0.166093678550E+04 0.48790E-05 -0.17381E-05 1456 0.253E-03
4818 T= 1556. E= -.14736701E+04 F= -.16609368E+04 E0= -.16609416E+04 EK= 0.57727E+02 SP= 0.13E+03 SK= 0.21E-04
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166100330600E+04 -0.66516E-01 -0.16575E+00 2421 0.887E-01 0.630E-01
RMM: 2 -0.166106327955E+04 -0.59974E-01 -0.47155E-01 2954 0.343E-01 0.574E-01
RMM: 3 -0.166149704246E+04 -0.43376E+00 -0.80058E-02 2565 0.153E-01 0.281E+00
RMM: 4 -0.166109566419E+04 0.40138E+00 -0.36289E-02 2460 0.113E-01 0.109E+00
RMM: 5 -0.166110447959E+04 -0.88154E-02 -0.13715E-02 2538 0.687E-02 0.125E+00
RMM: 6 -0.166105850236E+04 0.45977E-01 -0.59024E-03 2584 0.404E-02 0.498E-01
RMM: 7 -0.166105530806E+04 0.31943E-02 -0.41583E-03 2509 0.378E-02 0.340E-01
RMM: 8 -0.166106021063E+04 -0.49026E-02 -0.34428E-03 2568 0.311E-02 0.379E-01
RMM: 9 -0.166105622767E+04 0.39830E-02 -0.28301E-03 2602 0.272E-02 0.256E-01
RMM: 10 -0.166105358950E+04 0.26382E-02 -0.17606E-03 2563 0.229E-02 0.175E-01
RMM: 11 -0.166105247726E+04 0.11122E-02 -0.61709E-04 2451 0.161E-02 0.746E-02
RMM: 12 -0.166105235873E+04 0.11853E-03 -0.13548E-04 2320 0.776E-03 0.379E-02
RMM: 13 -0.166105232807E+04 0.30664E-04 -0.43796E-05 1758 0.381E-03 0.226E-02
RMM: 14 -0.166105231734E+04 0.10731E-04 -0.13207E-05 1403 0.221E-03 0.134E-02
RMM: 15 -0.166105231573E+04 0.16079E-05 -0.65645E-06 1381 0.158E-03
4819 T= 1559. E= -.14736528E+04 F= -.16610523E+04 E0= -.16610524E+04 EK= 0.57825E+02 SP= 0.13E+03 SK= 0.13E-02
Information: wavefunction orthogonal band 1209 0.8790
Information: wavefunction orthogonal band 1210 0.8753
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166105425704E+04 -0.19397E-02 -0.16972E+00 2421 0.901E-01 0.639E-01
RMM: 2 -0.166110382625E+04 -0.49569E-01 -0.48140E-01 2968 0.347E-01 0.450E-01
RMM: 3 -0.166198525514E+04 -0.88143E+00 -0.91849E-02 2576 0.163E-01 0.464E+00
RMM: 4 -0.166114042286E+04 0.84483E+00 -0.41433E-02 2462 0.123E-01 0.106E+00
RMM: 5 -0.166115080111E+04 -0.10378E-01 -0.17318E-02 2539 0.775E-02 0.985E-01
RMM: 6 -0.166112157723E+04 0.29224E-01 -0.82746E-03 2578 0.460E-02 0.581E-01
RMM: 7 -0.166110639839E+04 0.15179E-01 -0.48213E-03 2483 0.417E-02 0.349E-01
RMM: 8 -0.166110593274E+04 0.46565E-03 -0.22332E-03 2467 0.305E-02 0.226E-01
RMM: 9 -0.166111256052E+04 -0.66278E-02 -0.29798E-03 2652 0.264E-02 0.426E-01
RMM: 10 -0.166110494866E+04 0.76119E-02 -0.21476E-03 2621 0.247E-02 0.134E-01
RMM: 11 -0.166110463236E+04 0.31630E-03 -0.56540E-04 2455 0.145E-02 0.819E-02
RMM: 12 -0.166110435126E+04 0.28111E-03 -0.15039E-04 2322 0.762E-03 0.377E-02
RMM: 13 -0.166110431490E+04 0.36358E-04 -0.42755E-05 1744 0.396E-03 0.157E-02
RMM: 14 -0.166110431595E+04 -0.10510E-05 -0.17796E-05 1476 0.227E-03
4820 T= 1558. E= -.14736390E+04 F= -.16611043E+04 E0= -.16611003E+04 EK= 0.57800E+02 SP= 0.13E+03 SK= 0.47E-02
Information: wavefunction orthogonal band 1205 0.8972
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166129020243E+04 -0.18589E+00 -0.16232E+00 2421 0.881E-01 0.628E-01
RMM: 2 -0.166142414815E+04 -0.13395E+00 -0.48558E-01 2969 0.344E-01 0.163E+00
RMM: 3 -0.166143347467E+04 -0.93265E-02 -0.61694E-02 2577 0.142E-01 0.166E+00
RMM: 4 -0.166165207614E+04 -0.21860E+00 -0.37268E-02 2563 0.103E-01 0.246E+00
RMM: 5 -0.166134868696E+04 0.30339E+00 -0.16811E-02 2485 0.744E-02 0.504E-01
RMM: 6 -0.166135497342E+04 -0.62865E-02 -0.98739E-03 2585 0.519E-02 0.476E-01
RMM: 7 -0.166134555860E+04 0.94148E-02 -0.53609E-03 2502 0.394E-02 0.378E-01
RMM: 8 -0.166134135872E+04 0.41999E-02 -0.25328E-03 2483 0.305E-02 0.180E-01
RMM: 9 -0.166134684583E+04 -0.54871E-02 -0.23101E-03 2562 0.249E-02 0.382E-01
RMM: 10 -0.166134074251E+04 0.61033E-02 -0.12334E-03 2527 0.191E-02 0.126E-01
RMM: 11 -0.166134054359E+04 0.19892E-03 -0.43697E-04 2457 0.131E-02 0.815E-02
RMM: 12 -0.166134030651E+04 0.23708E-03 -0.13893E-04 2308 0.756E-03 0.375E-02
RMM: 13 -0.166134026706E+04 0.39445E-04 -0.44716E-05 1739 0.393E-03 0.186E-02
RMM: 14 -0.166134025932E+04 0.77385E-05 -0.13266E-05 1402 0.228E-03
4821 T= 1560. E= -.14736440E+04 F= -.16613403E+04 E0= -.16613341E+04 EK= 0.57885E+02 SP= 0.13E+03 SK= 0.10E-01
Information: wavefunction orthogonal band 1199 0.8986
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166163443132E+04 -0.29416E+00 -0.16242E+00 2421 0.887E-01 0.638E-01
RMM: 2 -0.166175842748E+04 -0.12400E+00 -0.48763E-01 2956 0.344E-01 0.149E+00
RMM: 3 -0.166181555813E+04 -0.57131E-01 -0.64907E-02 2579 0.145E-01 0.192E+00
RMM: 4 -0.166204323667E+04 -0.22768E+00 -0.50959E-02 2629 0.110E-01 0.230E+00
RMM: 5 -0.166177446341E+04 0.26877E+00 -0.26928E-02 2507 0.874E-02 0.164E+00
RMM: 6 -0.166168656201E+04 0.87901E-01 -0.13243E-02 2508 0.662E-02 0.341E-01
RMM: 7 -0.166168808502E+04 -0.15230E-02 -0.71512E-03 2574 0.440E-02 0.335E-01
RMM: 8 -0.166168919167E+04 -0.11066E-02 -0.29881E-03 2478 0.317E-02 0.300E-01
RMM: 9 -0.166168845568E+04 0.73599E-03 -0.21301E-03 2527 0.244E-02 0.253E-01
RMM: 10 -0.166168527827E+04 0.31774E-02 -0.12852E-03 2504 0.207E-02 0.139E-01
RMM: 11 -0.166168481753E+04 0.46074E-03 -0.46237E-04 2448 0.139E-02 0.833E-02
RMM: 12 -0.166168462261E+04 0.19493E-03 -0.15351E-04 2340 0.799E-03 0.381E-02
RMM: 13 -0.166168457493E+04 0.47675E-04 -0.46724E-05 1779 0.409E-03 0.238E-02
RMM: 14 -0.166168456530E+04 0.96310E-05 -0.17515E-05 1452 0.260E-03
4822 T= 1564. E= -.14736569E+04 F= -.16616846E+04 E0= -.16616776E+04 EK= 0.58013E+02 SP= 0.13E+03 SK= 0.18E-01
Information: wavefunction orthogonal band 1202 0.8912
Information: wavefunction orthogonal band 1208 0.8705
Information: wavefunction orthogonal band 1209 0.8980
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166185978156E+04 -0.17521E+00 -0.15967E+00 2421 0.895E-01 0.652E-01
RMM: 2 -0.166196937092E+04 -0.10959E+00 -0.45022E-01 2932 0.338E-01 0.149E+00
RMM: 3 -0.166206362766E+04 -0.94257E-01 -0.65349E-02 2585 0.145E-01 0.212E+00
RMM: 4 -0.166199875088E+04 0.64877E-01 -0.39462E-02 2560 0.106E-01 0.144E+00
RMM: 5 -0.166191950993E+04 0.79241E-01 -0.13303E-02 2460 0.706E-02 0.563E-01
RMM: 6 -0.166192006917E+04 -0.55924E-03 -0.61248E-03 2607 0.390E-02 0.600E-01
RMM: 7 -0.166190913526E+04 0.10934E-01 -0.46070E-03 2554 0.361E-02 0.328E-01
RMM: 8 -0.166190797110E+04 0.11642E-02 -0.26463E-03 2516 0.298E-02 0.254E-01
RMM: 9 -0.166191340399E+04 -0.54329E-02 -0.27010E-03 2627 0.261E-02 0.322E-01
RMM: 10 -0.166190670508E+04 0.66989E-02 -0.18413E-03 2597 0.221E-02 0.170E-01
RMM: 11 -0.166190590593E+04 0.79915E-03 -0.50607E-04 2424 0.149E-02 0.615E-02
RMM: 12 -0.166190583588E+04 0.70046E-04 -0.13074E-04 2299 0.756E-03 0.364E-02
RMM: 13 -0.166190580527E+04 0.30610E-04 -0.44600E-05 1774 0.392E-03 0.194E-02
RMM: 14 -0.166190580145E+04 0.38158E-05 -0.15494E-05 1442 0.234E-03
4823 T= 1563. E= -.14736606E+04 F= -.16619058E+04 E0= -.16618979E+04 EK= 0.57966E+02 SP= 0.13E+03 SK= 0.29E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166181418052E+04 0.91625E-01 -0.15726E+00 2420 0.882E-01 0.641E-01
RMM: 2 -0.166190564206E+04 -0.91462E-01 -0.44757E-01 2945 0.337E-01 0.124E+00
RMM: 3 -0.166204002807E+04 -0.13439E+00 -0.62257E-02 2580 0.142E-01 0.227E+00
RMM: 4 -0.166191362208E+04 0.12641E+00 -0.26536E-02 2515 0.957E-02 0.126E+00
RMM: 5 -0.166190382437E+04 0.97977E-02 -0.10782E-02 2503 0.614E-02 0.850E-01
RMM: 6 -0.166186806657E+04 0.35758E-01 -0.60310E-03 2583 0.404E-02 0.420E-01
RMM: 7 -0.166186258006E+04 0.54865E-02 -0.36639E-03 2492 0.358E-02 0.315E-01
RMM: 8 -0.166186140891E+04 0.11712E-02 -0.18071E-03 2477 0.261E-02 0.185E-01
RMM: 9 -0.166186894692E+04 -0.75380E-02 -0.24426E-03 2652 0.241E-02 0.361E-01
RMM: 10 -0.166186113066E+04 0.78163E-02 -0.17633E-03 2609 0.216E-02 0.132E-01
RMM: 11 -0.166186054176E+04 0.58890E-03 -0.48370E-04 2449 0.139E-02 0.636E-02
RMM: 12 -0.166186043286E+04 0.10890E-03 -0.12153E-04 2276 0.715E-03 0.337E-02
RMM: 13 -0.166186041923E+04 0.13625E-04 -0.38996E-05 1688 0.361E-03 0.202E-02
RMM: 14 -0.166186041377E+04 0.54564E-05 -0.15348E-05 1450 0.219E-03
4824 T= 1553. E= -.14736530E+04 F= -.16618604E+04 E0= -.16618517E+04 EK= 0.57606E+02 SP= 0.13E+03 SK= 0.41E-01
Information: wavefunction orthogonal band 1196 0.8940
Information: wavefunction orthogonal band 1203 0.8974
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166150197611E+04 0.35844E+00 -0.15254E+00 2420 0.873E-01 0.626E-01
RMM: 2 -0.166156337126E+04 -0.61395E-01 -0.41997E-01 2927 0.333E-01 0.794E-01
RMM: 3 -0.166187634174E+04 -0.31297E+00 -0.67112E-02 2578 0.145E-01 0.292E+00
RMM: 4 -0.166185712129E+04 0.19220E-01 -0.38206E-02 2512 0.108E-01 0.248E+00
RMM: 5 -0.166155853637E+04 0.29858E+00 -0.15455E-02 2472 0.758E-02 0.647E-01
RMM: 6 -0.166155324163E+04 0.52947E-02 -0.86764E-03 2542 0.510E-02 0.467E-01
RMM: 7 -0.166154758116E+04 0.56605E-02 -0.34321E-03 2462 0.356E-02 0.283E-01
RMM: 8 -0.166154700717E+04 0.57398E-03 -0.20526E-03 2493 0.268E-02 0.192E-01
RMM: 9 -0.166154789913E+04 -0.89196E-03 -0.15215E-03 2532 0.220E-02 0.227E-01
RMM: 10 -0.166154918153E+04 -0.12824E-02 -0.14651E-03 2614 0.192E-02 0.217E-01
RMM: 11 -0.166154600141E+04 0.31801E-02 -0.69897E-04 2522 0.143E-02 0.699E-02
RMM: 12 -0.166154584121E+04 0.16020E-03 -0.16352E-04 2322 0.789E-03 0.411E-02
RMM: 13 -0.166154576943E+04 0.71780E-04 -0.50602E-05 1876 0.422E-03 0.192E-02
RMM: 14 -0.166154576502E+04 0.44129E-05 -0.14992E-05 1426 0.242E-03
4825 T= 1534. E= -.14736489E+04 F= -.16615458E+04 E0= -.16615380E+04 EK= 0.56925E+02 SP= 0.13E+03 SK= 0.51E-01
Information: wavefunction orthogonal band 1208 0.8580
Information: wavefunction orthogonal band 1210 0.8439
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166103377963E+04 0.51199E+00 -0.14873E+00 2420 0.876E-01 0.634E-01
RMM: 2 -0.166107670084E+04 -0.42921E-01 -0.38385E-01 2922 0.327E-01 0.459E-01
RMM: 3 -0.166186894397E+04 -0.79224E+00 -0.84413E-02 2576 0.155E-01 0.433E+00
RMM: 4 -0.166117073973E+04 0.69820E+00 -0.48028E-02 2475 0.126E-01 0.165E+00
RMM: 5 -0.166112770531E+04 0.43034E-01 -0.19008E-02 2500 0.845E-02 0.104E+00
RMM: 6 -0.166108145837E+04 0.46247E-01 -0.78339E-03 2562 0.466E-02 0.515E-01
RMM: 7 -0.166107665452E+04 0.48039E-02 -0.43838E-03 2502 0.384E-02 0.312E-01
RMM: 8 -0.166107930716E+04 -0.26526E-02 -0.27240E-03 2515 0.291E-02 0.326E-01
RMM: 9 -0.166107700957E+04 0.22976E-02 -0.20153E-03 2555 0.231E-02 0.258E-01
RMM: 10 -0.166107449130E+04 0.25183E-02 -0.13626E-03 2538 0.215E-02 0.141E-01
RMM: 11 -0.166107427914E+04 0.21216E-03 -0.61584E-04 2481 0.155E-02 0.988E-02
RMM: 12 -0.166107397673E+04 0.30241E-03 -0.17926E-04 2316 0.893E-03 0.392E-02
RMM: 13 -0.166107393361E+04 0.43122E-04 -0.49125E-05 1845 0.418E-03 0.208E-02
RMM: 14 -0.166107392372E+04 0.98913E-05 -0.16165E-05 1449 0.238E-03
4826 T= 1512. E= -.14736268E+04 F= -.16610739E+04 E0= -.16610680E+04 EK= 0.56079E+02 SP= 0.13E+03 SK= 0.57E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166064500804E+04 0.42893E+00 -0.15207E+00 2421 0.878E-01 0.607E-01
RMM: 2 -0.166071838468E+04 -0.73377E-01 -0.40130E-01 2919 0.330E-01 0.941E-01
RMM: 3 -0.166088878918E+04 -0.17040E+00 -0.60931E-02 2581 0.139E-01 0.229E+00
RMM: 4 -0.166103646034E+04 -0.14767E+00 -0.44004E-02 2501 0.114E-01 0.308E+00
RMM: 5 -0.166071779659E+04 0.31866E+00 -0.18400E-02 2470 0.828E-02 0.720E-01
RMM: 6 -0.166069294032E+04 0.24856E-01 -0.81298E-03 2507 0.531E-02 0.376E-01
RMM: 7 -0.166068818872E+04 0.47516E-02 -0.34002E-03 2491 0.349E-02 0.254E-01
RMM: 8 -0.166068945788E+04 -0.12692E-02 -0.22459E-03 2502 0.281E-02 0.270E-01
RMM: 9 -0.166069162146E+04 -0.21636E-02 -0.21767E-03 2605 0.241E-02 0.296E-01
RMM: 10 -0.166068852610E+04 0.30954E-02 -0.16244E-03 2607 0.199E-02 0.165E-01
RMM: 11 -0.166068724542E+04 0.12807E-02 -0.49654E-04 2460 0.137E-02 0.784E-02
RMM: 12 -0.166068707401E+04 0.17140E-03 -0.12209E-04 2273 0.715E-03 0.362E-02
RMM: 13 -0.166068706548E+04 0.85310E-05 -0.42531E-05 1735 0.379E-03
4827 T= 1491. E= -.14736071E+04 F= -.16606871E+04 E0= -.16606826E+04 EK= 0.55310E+02 SP= 0.13E+03 SK= 0.58E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166054939797E+04 0.13768E+00 -0.14976E+00 2420 0.862E-01 0.618E-01
RMM: 2 -0.166080308659E+04 -0.25369E+00 -0.42523E-01 2921 0.334E-01 0.244E+00
RMM: 3 -0.166062813688E+04 0.17495E+00 -0.63008E-02 2573 0.144E-01 0.115E+00
RMM: 4 -0.166097879750E+04 -0.35066E+00 -0.46473E-02 2541 0.113E-01 0.291E+00
RMM: 5 -0.166061894286E+04 0.35985E+00 -0.22984E-02 2484 0.860E-02 0.729E-01
RMM: 6 -0.166060201854E+04 0.16924E-01 -0.88525E-03 2493 0.579E-02 0.457E-01
RMM: 7 -0.166059929274E+04 0.27258E-02 -0.56779E-03 2593 0.369E-02 0.352E-01
RMM: 8 -0.166059349144E+04 0.58013E-02 -0.25593E-03 2485 0.285E-02 0.175E-01
RMM: 9 -0.166059311849E+04 0.37294E-03 -0.11534E-03 2463 0.218E-02 0.115E-01
RMM: 10 -0.166059365069E+04 -0.53220E-03 -0.69202E-04 2478 0.153E-02 0.151E-01
RMM: 11 -0.166059331182E+04 0.33887E-03 -0.38059E-04 2441 0.110E-02 0.997E-02
RMM: 12 -0.166059283943E+04 0.47239E-03 -0.16064E-04 2422 0.670E-03 0.471E-02
RMM: 13 -0.166059273982E+04 0.99608E-04 -0.42835E-05 1760 0.402E-03 0.150E-02
RMM: 14 -0.166059273860E+04 0.12282E-05 -0.14065E-05 1405 0.229E-03
4828 T= 1478. E= -.14736041E+04 F= -.16605927E+04 E0= -.16605899E+04 EK= 0.54829E+02 SP= 0.13E+03 SK= 0.53E-01
Information: wavefunction orthogonal band 1206 0.8728
Information: wavefunction orthogonal band 1208 0.8954
Information: wavefunction orthogonal band 1209 0.8540
Information: wavefunction orthogonal band 1210 0.8687
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166078137221E+04 -0.18863E+00 -0.14695E+00 2420 0.860E-01 0.611E-01
RMM: 2 -0.166084105147E+04 -0.59679E-01 -0.40448E-01 2944 0.327E-01 0.759E-01
RMM: 3 -0.166112934041E+04 -0.28829E+00 -0.63809E-02 2559 0.142E-01 0.273E+00
RMM: 4 -0.166121947719E+04 -0.90137E-01 -0.42681E-02 2532 0.112E-01 0.313E+00
RMM: 5 -0.166083276152E+04 0.38672E+00 -0.16744E-02 2471 0.794E-02 0.482E-01
RMM: 6 -0.166083503689E+04 -0.22754E-02 -0.10070E-02 2546 0.539E-02 0.491E-01
RMM: 7 -0.166082666107E+04 0.83758E-02 -0.48551E-03 2488 0.389E-02 0.368E-01
RMM: 8 -0.166082456651E+04 0.20946E-02 -0.19113E-03 2451 0.281E-02 0.191E-01
RMM: 9 -0.166082941945E+04 -0.48529E-02 -0.19720E-03 2569 0.234E-02 0.329E-01
RMM: 10 -0.166082501300E+04 0.44064E-02 -0.16614E-03 2604 0.208E-02 0.190E-01
RMM: 11 -0.166082383363E+04 0.11794E-02 -0.59993E-04 2469 0.149E-02 0.849E-02
RMM: 12 -0.166082363478E+04 0.19885E-03 -0.17717E-04 2310 0.853E-03 0.478E-02
RMM: 13 -0.166082356327E+04 0.71512E-04 -0.51766E-05 1889 0.438E-03 0.187E-02
RMM: 14 -0.166082355852E+04 0.47484E-05 -0.16843E-05 1463 0.241E-03
4829 T= 1474. E= -.14736090E+04 F= -.16608236E+04 E0= -.16608227E+04 EK= 0.54688E+02 SP= 0.13E+03 SK= 0.48E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166122158685E+04 -0.39802E+00 -0.15038E+00 2422 0.870E-01 0.628E-01
RMM: 2 -0.166134060383E+04 -0.11902E+00 -0.41166E-01 2930 0.330E-01 0.119E+00
RMM: 3 -0.166140111585E+04 -0.60512E-01 -0.66200E-02 2558 0.144E-01 0.167E+00
RMM: 4 -0.166161312530E+04 -0.21201E+00 -0.42332E-02 2522 0.111E-01 0.321E+00
RMM: 5 -0.166129871473E+04 0.31441E+00 -0.16958E-02 2492 0.776E-02 0.754E-01
RMM: 6 -0.166127177015E+04 0.26945E-01 -0.95124E-03 2533 0.543E-02 0.405E-01
RMM: 7 -0.166126754212E+04 0.42280E-02 -0.48630E-03 2494 0.392E-02 0.318E-01
RMM: 8 -0.166126497994E+04 0.25622E-02 -0.17256E-03 2430 0.269E-02 0.180E-01
RMM: 9 -0.166126622200E+04 -0.12421E-02 -0.11889E-03 2488 0.207E-02 0.190E-01
RMM: 10 -0.166126678629E+04 -0.56429E-03 -0.12412E-03 2608 0.171E-02 0.261E-01
RMM: 11 -0.166126464717E+04 0.21391E-02 -0.67653E-04 2519 0.150E-02 0.956E-02
RMM: 12 -0.166126438090E+04 0.26627E-03 -0.23173E-04 2353 0.934E-03 0.453E-02
RMM: 13 -0.166126431848E+04 0.62425E-04 -0.53256E-05 1902 0.484E-03 0.170E-02
RMM: 14 -0.166126431567E+04 0.28075E-05 -0.21682E-05 1549 0.257E-03
4830 T= 1476. E= -.14736233E+04 F= -.16612643E+04 E0= -.16612656E+04 EK= 0.54771E+02 SP= 0.13E+03 SK= 0.42E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166168335626E+04 -0.41904E+00 -0.15485E+00 2422 0.878E-01 0.614E-01
RMM: 2 -0.166183485762E+04 -0.15150E+00 -0.42856E-01 2927 0.336E-01 0.165E+00
RMM: 3 -0.166181660705E+04 0.18251E-01 -0.63252E-02 2583 0.142E-01 0.163E+00
RMM: 4 -0.166231666905E+04 -0.50006E+00 -0.53524E-02 2542 0.118E-01 0.337E+00
RMM: 5 -0.166173535534E+04 0.58131E+00 -0.24348E-02 2492 0.904E-02 0.546E-01
RMM: 6 -0.166173576591E+04 -0.41058E-03 -0.92861E-03 2527 0.559E-02 0.425E-01
RMM: 7 -0.166173167416E+04 0.40918E-02 -0.47438E-03 2536 0.361E-02 0.299E-01
RMM: 8 -0.166172955028E+04 0.21239E-02 -0.21213E-03 2481 0.267E-02 0.217E-01
RMM: 9 -0.166172885366E+04 0.69662E-03 -0.11948E-03 2468 0.212E-02 0.153E-01
RMM: 10 -0.166173264606E+04 -0.37924E-02 -0.14777E-03 2638 0.186E-02 0.300E-01
RMM: 11 -0.166172852093E+04 0.41251E-02 -0.85493E-04 2563 0.154E-02 0.111E-01
RMM: 12 -0.166172828441E+04 0.23652E-03 -0.25216E-04 2363 0.990E-03 0.522E-02
RMM: 13 -0.166172820572E+04 0.78692E-04 -0.69438E-05 2090 0.510E-03 0.230E-02
RMM: 14 -0.166172819822E+04 0.75031E-05 -0.32077E-05 1637 0.306E-03
4831 T= 1480. E= -.14736320E+04 F= -.16617282E+04 E0= -.16617313E+04 EK= 0.54903E+02 SP= 0.13E+03 SK= 0.37E-01
Information: wavefunction orthogonal band 1209 0.8952
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166198391981E+04 -0.25571E+00 -0.15683E+00 2421 0.880E-01 0.629E-01
RMM: 2 -0.166204754337E+04 -0.63624E-01 -0.43167E-01 2952 0.339E-01 0.801E-01
RMM: 3 -0.166240799281E+04 -0.36045E+00 -0.71024E-02 2583 0.148E-01 0.327E+00
RMM: 4 -0.166218016155E+04 0.22783E+00 -0.32919E-02 2488 0.108E-01 0.190E+00
RMM: 5 -0.166204476162E+04 0.13540E+00 -0.12405E-02 2490 0.693E-02 0.558E-01
RMM: 6 -0.166204006257E+04 0.46990E-02 -0.74193E-03 2573 0.454E-02 0.446E-01
RMM: 7 -0.166203112713E+04 0.89354E-02 -0.32237E-03 2472 0.326E-02 0.276E-01
RMM: 8 -0.166203026970E+04 0.85743E-03 -0.16911E-03 2480 0.242E-02 0.185E-01
RMM: 9 -0.166203245765E+04 -0.21879E-02 -0.15571E-03 2569 0.208E-02 0.263E-01
RMM: 10 -0.166203095199E+04 0.15057E-02 -0.13996E-03 2618 0.186E-02 0.209E-01
RMM: 11 -0.166202951807E+04 0.14339E-02 -0.62920E-04 2506 0.149E-02 0.836E-02
RMM: 12 -0.166202931091E+04 0.20716E-03 -0.16772E-04 2318 0.812E-03 0.441E-02
RMM: 13 -0.166202924301E+04 0.67905E-04 -0.43716E-05 1790 0.420E-03 0.203E-02
RMM: 14 -0.166202923831E+04 0.46998E-05 -0.14628E-05 1405 0.235E-03
4832 T= 1480. E= -.14736405E+04 F= -.16620292E+04 E0= -.16620345E+04 EK= 0.54890E+02 SP= 0.13E+03 SK= 0.33E-01
Information: wavefunction orthogonal band 1209 0.8871
Information: wavefunction orthogonal band 1210 0.8829
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166194270395E+04 0.86539E-01 -0.15491E+00 2423 0.877E-01 0.625E-01
RMM: 2 -0.166201170080E+04 -0.68997E-01 -0.42415E-01 2937 0.339E-01 0.822E-01
RMM: 3 -0.166226847672E+04 -0.25678E+00 -0.70009E-02 2578 0.147E-01 0.266E+00
RMM: 4 -0.166248329093E+04 -0.21481E+00 -0.48180E-02 2515 0.119E-01 0.312E+00
RMM: 5 -0.166200338375E+04 0.47991E+00 -0.21024E-02 2470 0.870E-02 0.724E-01
RMM: 6 -0.166199238590E+04 0.10998E-01 -0.90972E-03 2535 0.546E-02 0.407E-01
RMM: 7 -0.166198815984E+04 0.42261E-02 -0.33831E-03 2454 0.349E-02 0.253E-01
RMM: 8 -0.166198789349E+04 0.26635E-03 -0.15156E-03 2478 0.242E-02 0.175E-01
RMM: 9 -0.166198846851E+04 -0.57501E-03 -0.13944E-03 2558 0.208E-02 0.167E-01
RMM: 10 -0.166198997615E+04 -0.15076E-02 -0.13328E-03 2635 0.181E-02 0.212E-01
RMM: 11 -0.166198778240E+04 0.21938E-02 -0.72848E-04 2550 0.138E-02 0.990E-02
RMM: 12 -0.166198726483E+04 0.51757E-03 -0.18743E-04 2325 0.852E-03 0.375E-02
RMM: 13 -0.166198723902E+04 0.25811E-04 -0.48610E-05 1801 0.433E-03 0.176E-02
RMM: 14 -0.166198724069E+04 -0.16655E-05 -0.18868E-05 1480 0.246E-03
4833 T= 1471. E= -.14736481E+04 F= -.16619872E+04 E0= -.16619951E+04 EK= 0.54555E+02 SP= 0.13E+03 SK= 0.28E-01
Information: wavefunction orthogonal band 1199 0.8950
Information: wavefunction orthogonal band 1204 0.8756
Information: wavefunction orthogonal band 1206 0.8946
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166149578168E+04 0.49146E+00 -0.15228E+00 2422 0.883E-01 0.621E-01
RMM: 2 -0.166154448229E+04 -0.48701E-01 -0.39565E-01 2912 0.336E-01 0.526E-01
RMM: 3 -0.166202768202E+04 -0.48320E+00 -0.82755E-02 2559 0.155E-01 0.296E+00
RMM: 4 -0.166159890607E+04 0.42878E+00 -0.32552E-02 2453 0.108E-01 0.121E+00
RMM: 5 -0.166156901762E+04 0.29888E-01 -0.12493E-02 2630 0.615E-02 0.102E+00
RMM: 6 -0.166154207328E+04 0.26944E-01 -0.69727E-03 2480 0.458E-02 0.429E-01
RMM: 7 -0.166154025161E+04 0.18217E-02 -0.34565E-03 2500 0.336E-02 0.279E-01
RMM: 8 -0.166153869277E+04 0.15588E-02 -0.20199E-03 2517 0.247E-02 0.203E-01
RMM: 9 -0.166154233887E+04 -0.36461E-02 -0.20733E-03 2618 0.231E-02 0.290E-01
RMM: 10 -0.166153840112E+04 0.39377E-02 -0.15829E-03 2597 0.199E-02 0.163E-01
RMM: 11 -0.166153730058E+04 0.11005E-02 -0.48489E-04 2442 0.142E-02 0.700E-02
RMM: 12 -0.166153722101E+04 0.79565E-04 -0.12739E-04 2276 0.752E-03 0.313E-02
RMM: 13 -0.166153720840E+04 0.12616E-04 -0.37692E-05 1691 0.366E-03 0.156E-02
RMM: 14 -0.166153720809E+04 0.30953E-06 -0.11481E-05 1392 0.208E-03
4834 T= 1452. E= -.14736303E+04 F= -.16615372E+04 E0= -.16615463E+04 EK= 0.53865E+02 SP= 0.13E+03 SK= 0.21E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166077652036E+04 0.76069E+00 -0.14896E+00 2421 0.877E-01 0.607E-01
RMM: 2 -0.166086288519E+04 -0.86365E-01 -0.37801E-01 2887 0.333E-01 0.119E+00
RMM: 3 -0.166096709022E+04 -0.10421E+00 -0.61975E-02 2593 0.140E-01 0.194E+00
RMM: 4 -0.166122622756E+04 -0.25914E+00 -0.46459E-02 2548 0.110E-01 0.293E+00
RMM: 5 -0.166084342212E+04 0.38281E+00 -0.22337E-02 2491 0.845E-02 0.766E-01
RMM: 6 -0.166082242341E+04 0.20999E-01 -0.10607E-02 2542 0.566E-02 0.399E-01
RMM: 7 -0.166081751837E+04 0.49050E-02 -0.42761E-03 2470 0.388E-02 0.283E-01
RMM: 8 -0.166081675626E+04 0.76211E-03 -0.18431E-03 2439 0.272E-02 0.178E-01
RMM: 9 -0.166081956032E+04 -0.28041E-02 -0.15827E-03 2545 0.216E-02 0.275E-01
RMM: 10 -0.166081725348E+04 0.23068E-02 -0.12638E-03 2578 0.181E-02 0.184E-01
RMM: 11 -0.166081598868E+04 0.12648E-02 -0.53799E-04 2482 0.141E-02 0.692E-02
RMM: 12 -0.166081593410E+04 0.54577E-04 -0.17012E-04 2333 0.801E-03 0.495E-02
RMM: 13 -0.166081582018E+04 0.11392E-03 -0.45956E-05 1803 0.423E-03 0.148E-02
RMM: 14 -0.166081581822E+04 0.19591E-05 -0.15417E-05 1409 0.238E-03
4835 T= 1427. E= -.14736177E+04 F= -.16608158E+04 E0= -.16608227E+04 EK= 0.52945E+02 SP= 0.13E+03 SK= 0.13E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165993813834E+04 0.87768E+00 -0.14642E+00 2421 0.867E-01 0.574E-01
RMM: 2 -0.166001950000E+04 -0.81362E-01 -0.37628E-01 2898 0.330E-01 0.120E+00
RMM: 3 -0.166010399754E+04 -0.84498E-01 -0.58089E-02 2611 0.136E-01 0.182E+00
RMM: 4 -0.166001960239E+04 0.84395E-01 -0.25102E-02 2603 0.872E-02 0.880E-01
RMM: 5 -0.166000464575E+04 0.14957E-01 -0.10379E-02 2476 0.587E-02 0.785E-01
RMM: 6 -0.165998531981E+04 0.19326E-01 -0.49680E-03 2574 0.361E-02 0.413E-01
RMM: 7 -0.165997918506E+04 0.61347E-02 -0.30262E-03 2481 0.330E-02 0.288E-01
RMM: 8 -0.165998154122E+04 -0.23562E-02 -0.22536E-03 2526 0.272E-02 0.325E-01
RMM: 9 -0.165998042499E+04 0.11162E-02 -0.19379E-03 2583 0.228E-02 0.253E-01
RMM: 10 -0.165997791116E+04 0.25138E-02 -0.10807E-03 2532 0.186E-02 0.105E-01
RMM: 11 -0.165997752759E+04 0.38358E-03 -0.34638E-04 2423 0.118E-02 0.616E-02
RMM: 12 -0.165997739918E+04 0.12841E-03 -0.87976E-05 2240 0.622E-03 0.238E-02
RMM: 13 -0.165997738840E+04 0.10779E-04 -0.27596E-05 1601 0.296E-03 0.168E-02
RMM: 14 -0.165997738077E+04 0.76292E-05 -0.93468E-06 1383 0.181E-03
4836 T= 1401. E= -.14736049E+04 F= -.16599774E+04 E0= -.16599800E+04 EK= 0.51975E+02 SP= 0.13E+03 SK= 0.42E-02
Information: wavefunction orthogonal band 1207 0.8806
Information: wavefunction orthogonal band 1210 0.8828
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165920576600E+04 0.77162E+00 -0.14626E+00 2421 0.866E-01 0.551E-01
RMM: 2 -0.165925908436E+04 -0.53318E-01 -0.36725E-01 2908 0.329E-01 0.781E-01
RMM: 3 -0.165943927581E+04 -0.18019E+00 -0.59998E-02 2595 0.137E-01 0.216E+00
RMM: 4 -0.165956559306E+04 -0.12632E+00 -0.35021E-02 2569 0.985E-02 0.268E+00
RMM: 5 -0.165925582145E+04 0.30977E+00 -0.15024E-02 2474 0.724E-02 0.588E-01
RMM: 6 -0.165925055683E+04 0.52646E-02 -0.81567E-03 2527 0.498E-02 0.389E-01
RMM: 7 -0.165924626995E+04 0.42869E-02 -0.38962E-03 2494 0.358E-02 0.291E-01
RMM: 8 -0.165924609444E+04 0.17551E-03 -0.24813E-03 2493 0.295E-02 0.267E-01
RMM: 9 -0.165924984485E+04 -0.37504E-02 -0.24701E-03 2611 0.245E-02 0.319E-01
RMM: 10 -0.165924433960E+04 0.55052E-02 -0.15254E-03 2580 0.200E-02 0.115E-01
RMM: 11 -0.165924387505E+04 0.46456E-03 -0.35658E-04 2401 0.127E-02 0.483E-02
RMM: 12 -0.165924384679E+04 0.28260E-04 -0.87019E-05 2198 0.604E-03 0.264E-02
RMM: 13 -0.165924383407E+04 0.12716E-04 -0.34325E-05 1680 0.317E-03 0.171E-02
RMM: 14 -0.165924383170E+04 0.23652E-05 -0.11124E-05 1402 0.198E-03
4837 T= 1380. E= -.14735853E+04 F= -.16592438E+04 E0= -.16592447E+04 EK= 0.51202E+02 SP= 0.13E+03 SK= 0.22E-04
Information: wavefunction orthogonal band 1209 0.8834
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165892278825E+04 0.32105E+00 -0.14785E+00 2421 0.863E-01 0.583E-01
RMM: 2 -0.165896544830E+04 -0.42660E-01 -0.36253E-01 2897 0.327E-01 0.577E-01
RMM: 3 -0.165942096445E+04 -0.45552E+00 -0.71655E-02 2579 0.147E-01 0.347E+00
RMM: 4 -0.165906199630E+04 0.35897E+00 -0.34688E-02 2475 0.109E-01 0.182E+00
RMM: 5 -0.165902195609E+04 0.40040E-01 -0.17162E-02 2515 0.757E-02 0.102E+00
RMM: 6 -0.165896911134E+04 0.52845E-01 -0.87572E-03 2545 0.507E-02 0.441E-01
RMM: 7 -0.165896338835E+04 0.57230E-02 -0.48073E-03 2490 0.400E-02 0.328E-01
RMM: 8 -0.165896157787E+04 0.18105E-02 -0.22843E-03 2463 0.294E-02 0.225E-01
RMM: 9 -0.165896179374E+04 -0.21587E-03 -0.14625E-03 2491 0.235E-02 0.202E-01
RMM: 10 -0.165896465333E+04 -0.28596E-02 -0.17191E-03 2642 0.201E-02 0.249E-01
RMM: 11 -0.165896045506E+04 0.41983E-02 -0.89057E-04 2545 0.159E-02 0.702E-02
RMM: 12 -0.165896038255E+04 0.72519E-04 -0.18868E-04 2337 0.871E-03 0.433E-02
RMM: 13 -0.165896030808E+04 0.74462E-04 -0.60030E-05 1968 0.440E-03 0.203E-02
RMM: 14 -0.165896029945E+04 0.86332E-05 -0.16779E-05 1475 0.243E-03
4838 T= 1374. E= -.14735699E+04 F= -.16589603E+04 E0= -.16589642E+04 EK= 0.50977E+02 SP= 0.13E+03 SK= 0.40E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165938316015E+04 -0.42285E+00 -0.14217E+00 2420 0.843E-01 0.595E-01
RMM: 2 -0.165942524896E+04 -0.42089E-01 -0.36187E-01 2907 0.321E-01 0.531E-01
RMM: 3 -0.165995043778E+04 -0.52519E+00 -0.73105E-02 2602 0.145E-01 0.376E+00
RMM: 4 -0.165950331121E+04 0.44713E+00 -0.37668E-02 2473 0.112E-01 0.126E+00
RMM: 5 -0.165950206561E+04 0.12456E-02 -0.16322E-02 2531 0.734E-02 0.134E+00
RMM: 6 -0.165942370523E+04 0.78360E-01 -0.78580E-03 2479 0.488E-02 0.412E-01
RMM: 7 -0.165942492973E+04 -0.12245E-02 -0.53553E-03 2547 0.410E-02 0.319E-01
RMM: 8 -0.165942268010E+04 0.22496E-02 -0.26778E-03 2495 0.303E-02 0.230E-01
RMM: 9 -0.165942648277E+04 -0.38027E-02 -0.24851E-03 2590 0.253E-02 0.317E-01
RMM: 10 -0.165942152242E+04 0.49603E-02 -0.16333E-03 2582 0.213E-02 0.146E-01
RMM: 11 -0.165942090402E+04 0.61840E-03 -0.46564E-04 2437 0.139E-02 0.712E-02
RMM: 12 -0.165942077335E+04 0.13067E-03 -0.13876E-04 2308 0.756E-03 0.369E-02
RMM: 13 -0.165942073192E+04 0.41436E-04 -0.43401E-05 1749 0.389E-03 0.197E-02
RMM: 14 -0.165942072234E+04 0.95835E-05 -0.13303E-05 1398 0.228E-03
4839 T= 1390. E= -.14735759E+04 F= -.16594207E+04 E0= -.16594314E+04 EK= 0.51582E+02 SP= 0.13E+03 SK= 0.16E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166049393194E+04 -0.10732E+01 -0.14140E+00 2422 0.839E-01 0.603E-01
RMM: 2 -0.166053514556E+04 -0.41214E-01 -0.38928E-01 2940 0.321E-01 0.450E-01
RMM: 3 -0.166127391560E+04 -0.73877E+00 -0.83845E-02 2552 0.156E-01 0.419E+00
RMM: 4 -0.166056962421E+04 0.70429E+00 -0.36346E-02 2452 0.115E-01 0.855E-01
RMM: 5 -0.166058540416E+04 -0.15780E-01 -0.15054E-02 2595 0.686E-02 0.109E+00
RMM: 6 -0.166054013090E+04 0.45273E-01 -0.71859E-03 2478 0.463E-02 0.479E-01
RMM: 7 -0.166053729583E+04 0.28351E-02 -0.39440E-03 2509 0.359E-02 0.287E-01
RMM: 8 -0.166053584355E+04 0.14523E-02 -0.19016E-03 2494 0.249E-02 0.195E-01
RMM: 9 -0.166053733670E+04 -0.14931E-02 -0.15676E-03 2557 0.214E-02 0.230E-01
RMM: 10 -0.166053764362E+04 -0.30692E-03 -0.16285E-03 2641 0.197E-02 0.242E-01
RMM: 11 -0.166053472442E+04 0.29192E-02 -0.75115E-04 2498 0.162E-02 0.625E-02
RMM: 12 -0.166053465746E+04 0.66963E-04 -0.15695E-04 2317 0.824E-03 0.310E-02
RMM: 13 -0.166053464258E+04 0.14884E-04 -0.48230E-05 1791 0.393E-03 0.204E-02
RMM: 14 -0.166053463794E+04 0.46330E-05 -0.14605E-05 1434 0.229E-03
4840 T= 1426. E= -.14736206E+04 F= -.16605346E+04 E0= -.16605521E+04 EK= 0.52898E+02 SP= 0.13E+03 SK= 0.32E-01
Information: wavefunction orthogonal band 1200 0.8841
Information: wavefunction orthogonal band 1209 0.8601
Information: wavefunction orthogonal band 1210 0.8988
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166173906345E+04 -0.12044E+01 -0.14558E+00 2420 0.857E-01 0.682E-01
RMM: 2 -0.166180083802E+04 -0.61775E-01 -0.38211E-01 2911 0.325E-01 0.743E-01
RMM: 3 -0.166220957250E+04 -0.40873E+00 -0.78972E-02 2549 0.152E-01 0.299E+00
RMM: 4 -0.166208033654E+04 0.12924E+00 -0.50546E-02 2472 0.126E-01 0.296E+00
RMM: 5 -0.166184729879E+04 0.23304E+00 -0.22042E-02 2487 0.884E-02 0.111E+00
RMM: 6 -0.166178099866E+04 0.66300E-01 -0.10354E-02 2501 0.593E-02 0.326E-01
RMM: 7 -0.166178370823E+04 -0.27096E-02 -0.45687E-03 2552 0.379E-02 0.353E-01
RMM: 8 -0.166178425511E+04 -0.54688E-03 -0.31127E-03 2533 0.283E-02 0.349E-01
RMM: 9 -0.166177968449E+04 0.45706E-02 -0.19752E-03 2521 0.256E-02 0.188E-01
RMM: 10 -0.166177956426E+04 0.12024E-03 -0.10803E-03 2509 0.196E-02 0.125E-01
RMM: 11 -0.166177901854E+04 0.54572E-03 -0.46560E-04 2467 0.134E-02 0.767E-02
RMM: 12 -0.166177883929E+04 0.17925E-03 -0.12200E-04 2301 0.763E-03 0.294E-02
RMM: 13 -0.166177883135E+04 0.79350E-05 -0.42514E-05 1725 0.376E-03
4841 T= 1467. E= -.14736577E+04 F= -.16617788E+04 E0= -.16618004E+04 EK= 0.54424E+02 SP= 0.13E+03 SK= 0.43E-01
Information: wavefunction orthogonal band 1203 0.8999
Information: wavefunction orthogonal band 1205 0.8946
Information: wavefunction orthogonal band 1208 0.8904
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166267339346E+04 -0.89455E+00 -0.14584E+00 2420 0.872E-01 0.724E-01
RMM: 2 -0.166274785320E+04 -0.74460E-01 -0.35562E-01 2873 0.324E-01 0.905E-01
RMM: 3 -0.166315725452E+04 -0.40940E+00 -0.76826E-02 2581 0.150E-01 0.328E+00
RMM: 4 -0.166293456856E+04 0.22269E+00 -0.60938E-02 2494 0.133E-01 0.202E+00
RMM: 5 -0.166291816788E+04 0.16401E-01 -0.35038E-02 2521 0.101E-01 0.208E+00
RMM: 6 -0.166271356047E+04 0.20461E+00 -0.15662E-02 2497 0.715E-02 0.465E-01
RMM: 7 -0.166271228982E+04 0.12706E-02 -0.74349E-03 2535 0.473E-02 0.330E-01
RMM: 8 -0.166271729522E+04 -0.50054E-02 -0.35739E-03 2513 0.329E-02 0.373E-01
RMM: 9 -0.166271218377E+04 0.51114E-02 -0.23760E-03 2525 0.256E-02 0.247E-01
RMM: 10 -0.166271026081E+04 0.19230E-02 -0.12676E-03 2491 0.222E-02 0.135E-01
RMM: 11 -0.166271008701E+04 0.17381E-03 -0.58428E-04 2445 0.161E-02 0.850E-02
RMM: 12 -0.166270992235E+04 0.16466E-03 -0.20787E-04 2395 0.947E-03 0.463E-02
RMM: 13 -0.166270986538E+04 0.56963E-04 -0.75179E-05 2164 0.520E-03 0.270E-02
RMM: 14 -0.166270984830E+04 0.17086E-04 -0.28194E-05 1611 0.311E-03 0.169E-02
RMM: 15 -0.166270984515E+04 0.31448E-05 -0.11518E-05 1383 0.215E-03
4842 T= 1502. E= -.14736577E+04 F= -.16627098E+04 E0= -.16627344E+04 EK= 0.55712E+02 SP= 0.13E+03 SK= 0.47E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166323247017E+04 -0.52262E+00 -0.15226E+00 2422 0.889E-01 0.694E-01
RMM: 2 -0.166343212063E+04 -0.19965E+00 -0.37750E-01 2867 0.333E-01 0.206E+00
RMM: 3 -0.166335255854E+04 0.79562E-01 -0.66845E-02 2593 0.146E-01 0.156E+00
RMM: 4 -0.166329574426E+04 0.56814E-01 -0.23403E-02 2539 0.930E-02 0.838E-01
RMM: 5 -0.166331589743E+04 -0.20153E-01 -0.10840E-02 2521 0.594E-02 0.981E-01
RMM: 6 -0.166328103214E+04 0.34865E-01 -0.57943E-03 2497 0.412E-02 0.478E-01
RMM: 7 -0.166327880081E+04 0.22313E-02 -0.54912E-03 2621 0.356E-02 0.372E-01
RMM: 8 -0.166327153719E+04 0.72636E-02 -0.27317E-03 2522 0.290E-02 0.190E-01
RMM: 9 -0.166327310522E+04 -0.15680E-02 -0.17894E-03 2537 0.245E-02 0.220E-01
RMM: 10 -0.166327330685E+04 -0.20163E-03 -0.13815E-03 2582 0.187E-02 0.226E-01
RMM: 11 -0.166327085354E+04 0.24533E-02 -0.56530E-04 2475 0.145E-02 0.641E-02
RMM: 12 -0.166327080825E+04 0.45289E-04 -0.16023E-04 2347 0.791E-03 0.375E-02
RMM: 13 -0.166327076110E+04 0.47151E-04 -0.50155E-05 1860 0.415E-03 0.194E-02
RMM: 14 -0.166327075487E+04 0.62228E-05 -0.18737E-05 1473 0.254E-03
4843 T= 1527. E= -.14736432E+04 F= -.16632708E+04 E0= -.16632994E+04 EK= 0.56650E+02 SP= 0.13E+03 SK= 0.44E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166362362455E+04 -0.35286E+00 -0.15237E+00 2422 0.892E-01 0.672E-01
RMM: 2 -0.166369831404E+04 -0.74689E-01 -0.38708E-01 2896 0.330E-01 0.943E-01
RMM: 3 -0.166396558353E+04 -0.26727E+00 -0.68481E-02 2586 0.145E-01 0.278E+00
RMM: 4 -0.166378957445E+04 0.17601E+00 -0.40807E-02 2491 0.114E-01 0.157E+00
RMM: 5 -0.166374481522E+04 0.44759E-01 -0.17819E-02 2498 0.773E-02 0.126E+00
RMM: 6 -0.166366716734E+04 0.77648E-01 -0.89246E-03 2488 0.532E-02 0.371E-01
RMM: 7 -0.166366789706E+04 -0.72972E-03 -0.44683E-03 2509 0.393E-02 0.352E-01
RMM: 8 -0.166366867426E+04 -0.77720E-03 -0.29982E-03 2529 0.304E-02 0.329E-01
RMM: 9 -0.166366744231E+04 0.12319E-02 -0.25339E-03 2586 0.257E-02 0.279E-01
RMM: 10 -0.166366445768E+04 0.29846E-02 -0.14138E-03 2549 0.207E-02 0.114E-01
RMM: 11 -0.166366403167E+04 0.42601E-03 -0.47556E-04 2466 0.134E-02 0.644E-02
RMM: 12 -0.166366389493E+04 0.13674E-03 -0.13269E-04 2329 0.742E-03 0.360E-02
RMM: 13 -0.166366385486E+04 0.40071E-04 -0.49176E-05 1853 0.399E-03 0.235E-02
RMM: 14 -0.166366384135E+04 0.13517E-04 -0.17460E-05 1446 0.261E-03 0.136E-02
RMM: 15 -0.166366384020E+04 0.11479E-05 -0.80357E-06 1380 0.178E-03
4844 T= 1547. E= -.14736438E+04 F= -.16636638E+04 E0= -.16636976E+04 EK= 0.57385E+02 SP= 0.13E+03 SK= 0.36E-01
Information: wavefunction orthogonal band 1210 0.8947
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166394421832E+04 -0.28038E+00 -0.15074E+00 2423 0.880E-01 0.628E-01
RMM: 2 -0.166401190303E+04 -0.67685E-01 -0.40743E-01 2916 0.330E-01 0.869E-01
RMM: 3 -0.166423062399E+04 -0.21872E+00 -0.66590E-02 2565 0.145E-01 0.242E+00
RMM: 4 -0.166437158455E+04 -0.14096E+00 -0.42654E-02 2526 0.112E-01 0.306E+00
RMM: 5 -0.166399118207E+04 0.38040E+00 -0.18619E-02 2482 0.820E-02 0.462E-01
RMM: 6 -0.166398913066E+04 0.20514E-02 -0.76599E-03 2524 0.530E-02 0.316E-01
RMM: 7 -0.166399451368E+04 -0.53830E-02 -0.42435E-03 2524 0.348E-02 0.417E-01
RMM: 8 -0.166398917064E+04 0.53430E-02 -0.24619E-03 2515 0.265E-02 0.241E-01
RMM: 9 -0.166398888259E+04 0.28805E-03 -0.16874E-03 2535 0.239E-02 0.222E-01
RMM: 10 -0.166398994143E+04 -0.10588E-02 -0.15038E-03 2603 0.203E-02 0.208E-01
RMM: 11 -0.166398734025E+04 0.26012E-02 -0.71758E-04 2519 0.140E-02 0.782E-02
RMM: 12 -0.166398707932E+04 0.26093E-03 -0.19515E-04 2378 0.835E-03 0.439E-02
RMM: 13 -0.166398698648E+04 0.92841E-04 -0.52475E-05 1930 0.423E-03 0.231E-02
RMM: 14 -0.166398697954E+04 0.69364E-05 -0.18197E-05 1466 0.267E-03
4845 T= 1563. E= -.14736588E+04 F= -.16639870E+04 E0= -.16640227E+04 EK= 0.57995E+02 SP= 0.13E+03 SK= 0.25E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166399570643E+04 -0.87199E-02 -0.15373E+00 2423 0.873E-01 0.661E-01
RMM: 2 -0.166405288081E+04 -0.57174E-01 -0.43796E-01 2926 0.334E-01 0.616E-01
RMM: 3 -0.166458979298E+04 -0.53691E+00 -0.84440E-02 2573 0.157E-01 0.375E+00
RMM: 4 -0.166437605820E+04 0.21373E+00 -0.48146E-02 2473 0.125E-01 0.268E+00
RMM: 5 -0.166407294858E+04 0.30311E+00 -0.20470E-02 2489 0.872E-02 0.102E+00
RMM: 6 -0.166404701863E+04 0.25930E-01 -0.10164E-02 2522 0.581E-02 0.377E-01
RMM: 7 -0.166404463318E+04 0.23855E-02 -0.39591E-03 2534 0.361E-02 0.277E-01
RMM: 8 -0.166404722959E+04 -0.25964E-02 -0.28171E-03 2533 0.277E-02 0.310E-01
RMM: 9 -0.166404450903E+04 0.27206E-02 -0.21376E-03 2564 0.242E-02 0.231E-01
RMM: 10 -0.166404302343E+04 0.14856E-02 -0.13652E-03 2546 0.204E-02 0.160E-01
RMM: 11 -0.166404207629E+04 0.94714E-03 -0.49619E-04 2446 0.146E-02 0.587E-02
RMM: 12 -0.166404200082E+04 0.75468E-04 -0.11275E-04 2298 0.722E-03 0.280E-02
RMM: 13 -0.166404199023E+04 0.10591E-04 -0.38551E-05 1672 0.356E-03 0.166E-02
RMM: 14 -0.166404198946E+04 0.76514E-06 -0.12306E-05 1394 0.212E-03
4846 T= 1571. E= -.14736820E+04 F= -.16640420E+04 E0= -.16640724E+04 EK= 0.58271E+02 SP= 0.13E+03 SK= 0.15E-01
Information: wavefunction orthogonal band 1208 0.8988
Information: wavefunction orthogonal band 1209 0.8651
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166343954496E+04 0.60245E+00 -0.15700E+00 2423 0.886E-01 0.662E-01
RMM: 2 -0.166349575909E+04 -0.56214E-01 -0.44178E-01 2921 0.338E-01 0.550E-01
RMM: 3 -0.166405997683E+04 -0.56422E+00 -0.89517E-02 2566 0.159E-01 0.342E+00
RMM: 4 -0.166368446912E+04 0.37551E+00 -0.49615E-02 2466 0.128E-01 0.240E+00
RMM: 5 -0.166360358969E+04 0.80879E-01 -0.24365E-02 2530 0.874E-02 0.174E+00
RMM: 6 -0.166348875702E+04 0.11483E+00 -0.11700E-02 2490 0.629E-02 0.364E-01
RMM: 7 -0.166348955703E+04 -0.80001E-03 -0.51676E-03 2557 0.407E-02 0.340E-01
RMM: 8 -0.166348823116E+04 0.13259E-02 -0.24944E-03 2477 0.286E-02 0.267E-01
RMM: 9 -0.166348973859E+04 -0.15074E-02 -0.21394E-03 2557 0.240E-02 0.270E-01
RMM: 10 -0.166348677693E+04 0.29617E-02 -0.14548E-03 2553 0.211E-02 0.195E-01
RMM: 11 -0.166348584683E+04 0.93010E-03 -0.57697E-04 2470 0.155E-02 0.839E-02
RMM: 12 -0.166348568154E+04 0.16529E-03 -0.15436E-04 2317 0.846E-03 0.413E-02
RMM: 13 -0.166348565396E+04 0.27582E-04 -0.48166E-05 1801 0.434E-03 0.184E-02
RMM: 14 -0.166348565277E+04 0.11920E-05 -0.17430E-05 1466 0.248E-03
4847 T= 1560. E= -.14736817E+04 F= -.16634857E+04 E0= -.16635051E+04 EK= 0.57891E+02 SP= 0.13E+03 SK= 0.73E-02
Information: wavefunction orthogonal band 1202 0.8991
Information: wavefunction orthogonal band 1210 0.8807
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166218248621E+04 0.13032E+01 -0.15892E+00 2423 0.913E-01 0.678E-01
RMM: 2 -0.166228215697E+04 -0.99671E-01 -0.40472E-01 2906 0.339E-01 0.131E+00
RMM: 3 -0.166244485256E+04 -0.16270E+00 -0.66591E-02 2592 0.145E-01 0.262E+00
RMM: 4 -0.166230328201E+04 0.14157E+00 -0.29393E-02 2515 0.100E-01 0.110E+00
RMM: 5 -0.166229685329E+04 0.64287E-02 -0.14572E-02 2534 0.659E-02 0.127E+00
RMM: 6 -0.166223264332E+04 0.64210E-01 -0.87524E-03 2509 0.509E-02 0.533E-01
RMM: 7 -0.166222757029E+04 0.50730E-02 -0.45119E-03 2503 0.398E-02 0.332E-01
RMM: 8 -0.166222627902E+04 0.12913E-02 -0.23149E-03 2472 0.290E-02 0.249E-01
RMM: 9 -0.166222904348E+04 -0.27645E-02 -0.22437E-03 2580 0.261E-02 0.307E-01
RMM: 10 -0.166222748056E+04 0.15629E-02 -0.21408E-03 2626 0.235E-02 0.254E-01
RMM: 11 -0.166222493443E+04 0.25461E-02 -0.86565E-04 2505 0.175E-02 0.972E-02
RMM: 12 -0.166222475154E+04 0.18289E-03 -0.20059E-04 2324 0.954E-03 0.460E-02
RMM: 13 -0.166222470371E+04 0.47824E-04 -0.54006E-05 1884 0.439E-03 0.172E-02
RMM: 14 -0.166222470320E+04 0.51629E-06 -0.17804E-05 1476 0.248E-03
4848 T= 1530. E= -.14736590E+04 F= -.16622247E+04 E0= -.16622340E+04 EK= 0.56770E+02 SP= 0.13E+03 SK= 0.36E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166049527922E+04 0.17294E+01 -0.15819E+00 2420 0.919E-01 0.716E-01
RMM: 2 -0.166055041988E+04 -0.55141E-01 -0.39104E-01 2888 0.340E-01 0.646E-01
RMM: 3 -0.166118486686E+04 -0.63445E+00 -0.92846E-02 2551 0.162E-01 0.371E+00
RMM: 4 -0.166077015585E+04 0.41471E+00 -0.57813E-02 2471 0.137E-01 0.279E+00
RMM: 5 -0.166065710641E+04 0.11305E+00 -0.26533E-02 2516 0.944E-02 0.163E+00
RMM: 6 -0.166054118994E+04 0.11592E+00 -0.13735E-02 2502 0.673E-02 0.439E-01
RMM: 7 -0.166053949452E+04 0.16954E-02 -0.56122E-03 2498 0.452E-02 0.361E-01
RMM: 8 -0.166053852173E+04 0.97279E-03 -0.25210E-03 2454 0.307E-02 0.265E-01
RMM: 9 -0.166054637584E+04 -0.78541E-02 -0.32977E-03 2629 0.283E-02 0.458E-01
RMM: 10 -0.166053736133E+04 0.90145E-02 -0.24473E-03 2616 0.259E-02 0.173E-01
RMM: 11 -0.166053655953E+04 0.80180E-03 -0.83325E-04 2480 0.179E-02 0.906E-02
RMM: 12 -0.166053639742E+04 0.16211E-03 -0.22776E-04 2366 0.952E-03 0.662E-02
RMM: 13 -0.166053624469E+04 0.15273E-03 -0.66621E-05 2078 0.509E-03 0.226E-02
RMM: 14 -0.166053623958E+04 0.51086E-05 -0.23526E-05 1559 0.283E-03
4849 T= 1488. E= -.14736127E+04 F= -.16605362E+04 E0= -.16605394E+04 EK= 0.55214E+02 SP= 0.13E+03 SK= 0.30E-02
Information: wavefunction orthogonal band 1205 0.8986
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165889521174E+04 0.16410E+01 -0.15588E+00 2420 0.908E-01 0.689E-01
RMM: 2 -0.165899160018E+04 -0.96388E-01 -0.39140E-01 2885 0.339E-01 0.132E+00
RMM: 3 -0.165915151986E+04 -0.15992E+00 -0.67193E-02 2591 0.145E-01 0.256E+00
RMM: 4 -0.165923275441E+04 -0.81235E-01 -0.39049E-02 2519 0.111E-01 0.246E+00
RMM: 5 -0.165894268029E+04 0.29007E+00 -0.15119E-02 2475 0.747E-02 0.583E-01
RMM: 6 -0.165894097306E+04 0.17072E-02 -0.80158E-03 2514 0.533E-02 0.407E-01
RMM: 7 -0.165894652184E+04 -0.55488E-02 -0.50107E-03 2535 0.367E-02 0.471E-01
RMM: 8 -0.165893985088E+04 0.66710E-02 -0.32047E-03 2544 0.296E-02 0.270E-01
RMM: 9 -0.165894071522E+04 -0.86434E-03 -0.22183E-03 2563 0.250E-02 0.272E-01
RMM: 10 -0.165894000891E+04 0.70630E-03 -0.19971E-03 2615 0.227E-02 0.254E-01
RMM: 11 -0.165893706813E+04 0.29408E-02 -0.93262E-04 2496 0.181E-02 0.991E-02
RMM: 12 -0.165893687910E+04 0.18902E-03 -0.23103E-04 2331 0.102E-02 0.461E-02
RMM: 13 -0.165893682838E+04 0.50729E-04 -0.53632E-05 1934 0.468E-03 0.203E-02
RMM: 14 -0.165893682001E+04 0.83706E-05 -0.21346E-05 1546 0.262E-03
4850 T= 1449. E= -.14735769E+04 F= -.16589368E+04 E0= -.16589358E+04 EK= 0.53744E+02 SP= 0.13E+03 SK= 0.52E-02
Information: wavefunction orthogonal band 1208 0.8758
Information: wavefunction orthogonal band 1210 0.8805
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165782534038E+04 0.11115E+01 -0.15624E+00 2421 0.915E-01 0.672E-01
RMM: 2 -0.165786236059E+04 -0.37020E-01 -0.39333E-01 2915 0.337E-01 0.313E-01
RMM: 3 -0.165813481882E+04 -0.27246E+00 -0.60127E-02 2612 0.139E-01 0.235E+00
RMM: 4 -0.165787715168E+04 0.25767E+00 -0.19055E-02 2494 0.827E-02 0.701E-01
RMM: 5 -0.165790592208E+04 -0.28770E-01 -0.10498E-02 2649 0.535E-02 0.105E+00
RMM: 6 -0.165787409556E+04 0.31827E-01 -0.62400E-03 2488 0.436E-02 0.436E-01
RMM: 7 -0.165787452860E+04 -0.43304E-03 -0.40730E-03 2537 0.344E-02 0.350E-01
RMM: 8 -0.165786853186E+04 0.59967E-02 -0.23522E-03 2524 0.262E-02 0.224E-01
RMM: 9 -0.165787389276E+04 -0.53609E-02 -0.22837E-03 2615 0.243E-02 0.393E-01
RMM: 10 -0.165786770648E+04 0.61863E-02 -0.16121E-03 2590 0.209E-02 0.138E-01
RMM: 11 -0.165786701295E+04 0.69354E-03 -0.42475E-04 2434 0.135E-02 0.739E-02
RMM: 12 -0.165786690256E+04 0.11039E-03 -0.11184E-04 2259 0.694E-03 0.329E-02
RMM: 13 -0.165786687944E+04 0.23114E-04 -0.30287E-05 1640 0.328E-03 0.158E-02
RMM: 14 -0.165786687928E+04 0.15895E-06 -0.10902E-05 1390 0.193E-03
4851 T= 1424. E= -.14735548E+04 F= -.16578669E+04 E0= -.16578616E+04 EK= 0.52833E+02 SP= 0.13E+03 SK= 0.12E-01
Information: wavefunction orthogonal band 1206 0.8871
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165750184725E+04 0.36503E+00 -0.15903E+00 2421 0.930E-01 0.669E-01
RMM: 2 -0.165762273806E+04 -0.12089E+00 -0.40058E-01 2884 0.340E-01 0.142E+00
RMM: 3 -0.165769665603E+04 -0.73918E-01 -0.65232E-02 2599 0.144E-01 0.218E+00
RMM: 4 -0.165792052179E+04 -0.22387E+00 -0.59411E-02 2534 0.126E-01 0.292E+00
RMM: 5 -0.165764326632E+04 0.27726E+00 -0.30428E-02 2511 0.964E-02 0.128E+00
RMM: 6 -0.165754762473E+04 0.95642E-01 -0.13202E-02 2489 0.668E-02 0.398E-01
RMM: 7 -0.165755203780E+04 -0.44131E-02 -0.75475E-03 2562 0.448E-02 0.465E-01
RMM: 8 -0.165755292178E+04 -0.88398E-03 -0.49439E-03 2548 0.368E-02 0.492E-01
RMM: 9 -0.165754475605E+04 0.81657E-02 -0.27210E-03 2517 0.287E-02 0.204E-01
RMM: 10 -0.165754455207E+04 0.20398E-03 -0.15095E-03 2504 0.235E-02 0.184E-01
RMM: 11 -0.165754387874E+04 0.67333E-03 -0.79405E-04 2486 0.171E-02 0.118E-01
RMM: 12 -0.165754345982E+04 0.41892E-03 -0.24756E-04 2385 0.105E-02 0.518E-02
RMM: 13 -0.165754337892E+04 0.80898E-04 -0.63254E-05 2042 0.513E-03 0.227E-02
RMM: 14 -0.165754336941E+04 0.95104E-05 -0.22193E-05 1537 0.281E-03
4852 T= 1421. E= -.14735601E+04 F= -.16575434E+04 E0= -.16575341E+04 EK= 0.52706E+02 SP= 0.13E+03 SK= 0.23E-01
Information: wavefunction orthogonal band 1199 0.8842
Information: wavefunction orthogonal band 1203 0.8894
Information: wavefunction orthogonal band 1209 0.8938
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165780611898E+04 -0.26274E+00 -0.15029E+00 2422 0.917E-01 0.664E-01
RMM: 2 -0.165811540018E+04 -0.30928E+00 -0.36078E-01 2842 0.332E-01 0.286E+00
RMM: 3 -0.165789229155E+04 0.22311E+00 -0.67251E-02 2562 0.148E-01 0.141E+00
RMM: 4 -0.165827843080E+04 -0.38614E+00 -0.54638E-02 2542 0.120E-01 0.287E+00
RMM: 5 -0.165790380771E+04 0.37462E+00 -0.28588E-02 2511 0.914E-02 0.107E+00
RMM: 6 -0.165784643204E+04 0.57376E-01 -0.11919E-02 2501 0.635E-02 0.426E-01
RMM: 7 -0.165784956890E+04 -0.31369E-02 -0.58778E-03 2503 0.431E-02 0.511E-01
RMM: 8 -0.165784837025E+04 0.11986E-02 -0.41464E-03 2539 0.346E-02 0.354E-01
RMM: 9 -0.165784429908E+04 0.40712E-02 -0.24750E-03 2534 0.263E-02 0.224E-01
RMM: 10 -0.165784250608E+04 0.17930E-02 -0.11789E-03 2482 0.212E-02 0.125E-01
RMM: 11 -0.165784251539E+04 -0.93150E-05 -0.55080E-04 2463 0.146E-02 0.107E-01
RMM: 12 -0.165784206380E+04 0.45159E-03 -0.17765E-04 2341 0.880E-03 0.341E-02
RMM: 13 -0.165784203400E+04 0.29799E-04 -0.51869E-05 1869 0.436E-03 0.201E-02
RMM: 14 -0.165784203092E+04 0.30795E-05 -0.19682E-05 1496 0.267E-03
4853 T= 1436. E= -.14735799E+04 F= -.16578420E+04 E0= -.16578305E+04 EK= 0.53257E+02 SP= 0.13E+03 SK= 0.36E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165843047955E+04 -0.58845E+00 -0.15071E+00 2421 0.918E-01 0.706E-01
RMM: 2 -0.165858494200E+04 -0.15446E+00 -0.34687E-01 2846 0.331E-01 0.183E+00
RMM: 3 -0.165860334996E+04 -0.18408E-01 -0.64214E-02 2587 0.143E-01 0.216E+00
RMM: 4 -0.165864378445E+04 -0.40434E-01 -0.51805E-02 2533 0.119E-01 0.170E+00
RMM: 5 -0.165865682214E+04 -0.13038E-01 -0.27659E-02 2512 0.886E-02 0.200E+00
RMM: 6 -0.165846820738E+04 0.18861E+00 -0.12459E-02 2503 0.628E-02 0.439E-01
RMM: 7 -0.165846881180E+04 -0.60443E-03 -0.64961E-03 2535 0.458E-02 0.342E-01
RMM: 8 -0.165846683617E+04 0.19756E-02 -0.23495E-03 2442 0.300E-02 0.250E-01
RMM: 9 -0.165846604988E+04 0.78628E-03 -0.14806E-03 2466 0.245E-02 0.180E-01
RMM: 10 -0.165846628168E+04 -0.23180E-03 -0.86100E-04 2471 0.188E-02 0.125E-01
RMM: 11 -0.165846734636E+04 -0.10647E-02 -0.72161E-04 2553 0.142E-02 0.176E-01
RMM: 12 -0.165846566032E+04 0.16860E-02 -0.30082E-04 2395 0.101E-02 0.434E-02
RMM: 13 -0.165846562961E+04 0.30716E-04 -0.81262E-05 2169 0.536E-03 0.229E-02
RMM: 14 -0.165846562599E+04 0.36156E-05 -0.29380E-05 1618 0.307E-03
4854 T= 1461. E= -.14736080E+04 F= -.16584656E+04 E0= -.16584535E+04 EK= 0.54185E+02 SP= 0.13E+03 SK= 0.48E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165905374389E+04 -0.58811E+00 -0.16237E+00 2422 0.947E-01 0.729E-01
RMM: 2 -0.165909536779E+04 -0.41624E-01 -0.37931E-01 2876 0.341E-01 0.465E-01
RMM: 3 -0.166021156735E+04 -0.11162E+01 -0.11320E-01 2553 0.177E-01 0.558E+00
RMM: 4 -0.165922032357E+04 0.99124E+00 -0.58488E-02 2457 0.142E-01 0.159E+00
RMM: 5 -0.165921887387E+04 0.14497E-02 -0.26044E-02 2551 0.923E-02 0.171E+00
RMM: 6 -0.165909836215E+04 0.12051E+00 -0.13386E-02 2490 0.636E-02 0.526E-01
RMM: 7 -0.165909885212E+04 -0.48997E-03 -0.72532E-03 2522 0.483E-02 0.399E-01
RMM: 8 -0.165910443306E+04 -0.55809E-02 -0.40629E-03 2538 0.339E-02 0.459E-01
RMM: 9 -0.165909501023E+04 0.94228E-02 -0.21197E-03 2493 0.258E-02 0.214E-01
RMM: 10 -0.165909496846E+04 0.41773E-04 -0.14172E-03 2518 0.223E-02 0.192E-01
RMM: 11 -0.165909430064E+04 0.66781E-03 -0.97189E-04 2525 0.182E-02 0.127E-01
RMM: 12 -0.165909371286E+04 0.58778E-03 -0.29547E-04 2416 0.115E-02 0.431E-02
RMM: 13 -0.165909367048E+04 0.42378E-04 -0.75072E-05 2161 0.552E-03 0.236E-02
RMM: 14 -0.165909366783E+04 0.26491E-05 -0.25863E-05 1589 0.294E-03
4855 T= 1487. E= -.14736304E+04 F= -.16590937E+04 E0= -.16590818E+04 EK= 0.55165E+02 SP= 0.13E+03 SK= 0.54E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165941487165E+04 -0.32120E+00 -0.16997E+00 2422 0.965E-01 0.730E-01
RMM: 2 -0.165948105555E+04 -0.66184E-01 -0.40760E-01 2877 0.350E-01 0.947E-01
RMM: 3 -0.166006213875E+04 -0.58108E+00 -0.88663E-02 2579 0.162E-01 0.435E+00
RMM: 4 -0.165951248912E+04 0.54965E+00 -0.34989E-02 2467 0.115E-01 0.116E+00
RMM: 5 -0.165948373001E+04 0.28759E-01 -0.13789E-02 2583 0.686E-02 0.798E-01
RMM: 6 -0.165946133342E+04 0.22397E-01 -0.71178E-03 2483 0.486E-02 0.362E-01
RMM: 7 -0.165946845079E+04 -0.71174E-02 -0.42862E-03 2531 0.356E-02 0.423E-01
RMM: 8 -0.165946188276E+04 0.65680E-02 -0.31512E-03 2560 0.283E-02 0.310E-01
RMM: 9 -0.165946035125E+04 0.15315E-02 -0.16987E-03 2505 0.247E-02 0.234E-01
RMM: 10 -0.165946436964E+04 -0.40184E-02 -0.23417E-03 2699 0.235E-02 0.338E-01
RMM: 11 -0.165945909375E+04 0.52759E-02 -0.13884E-03 2600 0.200E-02 0.120E-01
RMM: 12 -0.165945882803E+04 0.26572E-03 -0.33817E-04 2385 0.115E-02 0.837E-02
RMM: 13 -0.165945860139E+04 0.22664E-03 -0.93049E-05 2238 0.614E-03 0.316E-02
RMM: 14 -0.165945859115E+04 0.10244E-04 -0.35262E-05 1665 0.342E-03 0.214E-02
RMM: 15 -0.165945858711E+04 0.40425E-05 -0.15434E-05 1420 0.241E-03
4856 T= 1507. E= -.14736358E+04 F= -.16594586E+04 E0= -.16594474E+04 EK= 0.55916E+02 SP= 0.13E+03 SK= 0.55E-01
Information: wavefunction orthogonal band 1208 0.8890
Information: wavefunction orthogonal band 1209 0.8922
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165939118319E+04 0.67408E-01 -0.16890E+00 2422 0.964E-01 0.713E-01
RMM: 2 -0.165943395493E+04 -0.42772E-01 -0.40089E-01 2882 0.351E-01 0.500E-01
RMM: 3 -0.166081802259E+04 -0.13841E+01 -0.11957E-01 2574 0.182E-01 0.657E+00
RMM: 4 -0.165944956529E+04 0.13685E+01 -0.53459E-02 2455 0.142E-01 0.807E-01
RMM: 5 -0.165950672559E+04 -0.57160E-01 -0.21634E-02 2562 0.872E-02 0.127E+00
RMM: 6 -0.165945824174E+04 0.48484E-01 -0.10686E-02 2538 0.527E-02 0.658E-01
RMM: 7 -0.165943746376E+04 0.20778E-01 -0.52747E-03 2482 0.421E-02 0.402E-01
RMM: 8 -0.165943791583E+04 -0.45207E-03 -0.24928E-03 2487 0.298E-02 0.318E-01
RMM: 9 -0.165943685414E+04 0.10617E-02 -0.18857E-03 2539 0.225E-02 0.280E-01
RMM: 10 -0.165943494984E+04 0.19043E-02 -0.12629E-03 2531 0.213E-02 0.157E-01
RMM: 11 -0.165943466547E+04 0.28437E-03 -0.68727E-04 2505 0.159E-02 0.108E-01
RMM: 12 -0.165943435293E+04 0.31255E-03 -0.21137E-04 2386 0.943E-03 0.649E-02
RMM: 13 -0.165943423406E+04 0.11887E-03 -0.71882E-05 2108 0.515E-03 0.255E-02
RMM: 14 -0.165943422888E+04 0.51763E-05 -0.22058E-05 1557 0.282E-03
4857 T= 1517. E= -.14736392E+04 F= -.16594342E+04 E0= -.16594238E+04 EK= 0.56276E+02 SP= 0.13E+03 SK= 0.52E-01
Information: wavefunction orthogonal band 1204 0.8877
Information: wavefunction orthogonal band 1210 0.8981
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165899393758E+04 0.44030E+00 -0.16492E+00 2421 0.956E-01 0.693E-01
RMM: 2 -0.165903984502E+04 -0.45907E-01 -0.38250E-01 2881 0.346E-01 0.690E-01
RMM: 3 -0.165993561699E+04 -0.89577E+00 -0.99225E-02 2565 0.170E-01 0.545E+00
RMM: 4 -0.165909254867E+04 0.84307E+00 -0.42985E-02 2458 0.125E-01 0.109E+00
RMM: 5 -0.165909861429E+04 -0.60656E-02 -0.17775E-02 2540 0.798E-02 0.118E+00
RMM: 6 -0.165904754051E+04 0.51074E-01 -0.92118E-03 2509 0.517E-02 0.539E-01
RMM: 7 -0.165903716463E+04 0.10376E-01 -0.49042E-03 2488 0.423E-02 0.365E-01
RMM: 8 -0.165904081721E+04 -0.36526E-02 -0.28401E-03 2512 0.303E-02 0.384E-01
RMM: 9 -0.165903679574E+04 0.40215E-02 -0.19078E-03 2530 0.233E-02 0.270E-01
RMM: 10 -0.165903528289E+04 0.15129E-02 -0.13565E-03 2526 0.221E-02 0.172E-01
RMM: 11 -0.165903513818E+04 0.14472E-03 -0.62368E-04 2461 0.163E-02 0.121E-01
RMM: 12 -0.165903476683E+04 0.37135E-03 -0.20702E-04 2348 0.937E-03 0.437E-02
RMM: 13 -0.165903472333E+04 0.43491E-04 -0.70968E-05 2107 0.476E-03 0.270E-02
RMM: 14 -0.165903470801E+04 0.15320E-04 -0.23682E-05 1592 0.278E-03 0.174E-02
RMM: 15 -0.165903470914E+04 -0.11300E-05 -0.13283E-05 1400 0.216E-03
4858 T= 1517. E= -.14736168E+04 F= -.16590347E+04 E0= -.16590249E+04 EK= 0.56274E+02 SP= 0.13E+03 SK= 0.48E-01
Information: wavefunction orthogonal band 1205 0.8893
Information: wavefunction orthogonal band 1207 0.8888
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165847169130E+04 0.56302E+00 -0.15844E+00 2420 0.944E-01 0.679E-01
RMM: 2 -0.165860068477E+04 -0.12899E+00 -0.35818E-01 2857 0.338E-01 0.171E+00
RMM: 3 -0.165864718887E+04 -0.46504E-01 -0.64719E-02 2595 0.144E-01 0.212E+00
RMM: 4 -0.165889615993E+04 -0.24897E+00 -0.55123E-02 2614 0.114E-01 0.243E+00
RMM: 5 -0.165860391822E+04 0.29224E+00 -0.29730E-02 2515 0.914E-02 0.170E+00
RMM: 6 -0.165851239695E+04 0.91521E-01 -0.15792E-02 2520 0.710E-02 0.465E-01
RMM: 7 -0.165851302487E+04 -0.62791E-03 -0.58907E-03 2538 0.441E-02 0.379E-01
RMM: 8 -0.165852131015E+04 -0.82853E-02 -0.51115E-03 2562 0.368E-02 0.507E-01
RMM: 9 -0.165851050815E+04 0.10802E-01 -0.29817E-03 2531 0.300E-02 0.221E-01
RMM: 10 -0.165850938021E+04 0.11279E-02 -0.14090E-03 2484 0.228E-02 0.139E-01
RMM: 11 -0.165850910426E+04 0.27594E-03 -0.68265E-04 2482 0.158E-02 0.913E-02
RMM: 12 -0.165850879227E+04 0.31200E-03 -0.22759E-04 2402 0.961E-03 0.612E-02
RMM: 13 -0.165850867061E+04 0.12165E-03 -0.71464E-05 2150 0.545E-03 0.243E-02
RMM: 14 -0.165850866458E+04 0.60281E-05 -0.25239E-05 1580 0.301E-03
4859 T= 1513. E= -.14735890E+04 F= -.16585087E+04 E0= -.16584983E+04 EK= 0.56134E+02 SP= 0.13E+03 SK= 0.44E-01
Information: wavefunction orthogonal band 1201 0.8898
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165818520477E+04 0.32347E+00 -0.14873E+00 2422 0.918E-01 0.643E-01
RMM: 2 -0.165826403010E+04 -0.78825E-01 -0.33033E-01 2877 0.322E-01 0.100E+00
RMM: 3 -0.165840723400E+04 -0.14320E+00 -0.64575E-02 2583 0.141E-01 0.198E+00
RMM: 4 -0.165834041949E+04 0.66815E-01 -0.28588E-02 2469 0.101E-01 0.207E+00
RMM: 5 -0.165827702600E+04 0.63393E-01 -0.13271E-02 2552 0.655E-02 0.127E+00
RMM: 6 -0.165822446621E+04 0.52560E-01 -0.78521E-03 2489 0.517E-02 0.401E-01
RMM: 7 -0.165822409632E+04 0.36990E-03 -0.42397E-03 2505 0.374E-02 0.353E-01
RMM: 8 -0.165822602255E+04 -0.19262E-02 -0.30798E-03 2545 0.297E-02 0.366E-01
RMM: 9 -0.165822333440E+04 0.26882E-02 -0.26811E-03 2598 0.260E-02 0.285E-01
RMM: 10 -0.165821983466E+04 0.34997E-02 -0.13175E-03 2501 0.220E-02 0.111E-01
RMM: 11 -0.165821978208E+04 0.52582E-04 -0.50777E-04 2450 0.143E-02 0.115E-01
RMM: 12 -0.165821949260E+04 0.28947E-03 -0.16660E-04 2300 0.878E-03 0.401E-02
RMM: 13 -0.165821946000E+04 0.32598E-04 -0.50960E-05 1904 0.436E-03 0.207E-02
RMM: 14 -0.165821944954E+04 0.10460E-04 -0.17086E-05 1440 0.251E-03 0.140E-02
RMM: 15 -0.165821944689E+04 0.26576E-05 -0.76155E-06 1381 0.171E-03
4860 T= 1515. E= -.14735685E+04 F= -.16582194E+04 E0= -.16582075E+04 EK= 0.56211E+02 SP= 0.13E+03 SK= 0.41E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165840962044E+04 -0.19017E+00 -0.14268E+00 2421 0.881E-01 0.617E-01
RMM: 2 -0.165845594044E+04 -0.46320E-01 -0.34660E-01 2928 0.315E-01 0.608E-01
RMM: 3 -0.165887157435E+04 -0.41563E+00 -0.71311E-02 2560 0.145E-01 0.289E+00
RMM: 4 -0.165850117016E+04 0.37040E+00 -0.32527E-02 2454 0.107E-01 0.104E+00
RMM: 5 -0.165851083531E+04 -0.96651E-02 -0.13273E-02 2623 0.635E-02 0.160E+00
RMM: 6 -0.165845004686E+04 0.60788E-01 -0.76541E-03 2486 0.484E-02 0.483E-01
RMM: 7 -0.165844753651E+04 0.25103E-02 -0.38893E-03 2489 0.385E-02 0.313E-01
RMM: 8 -0.165844691702E+04 0.61949E-03 -0.19623E-03 2465 0.273E-02 0.220E-01
RMM: 9 -0.165844946732E+04 -0.25503E-02 -0.17861E-03 2564 0.229E-02 0.287E-01
RMM: 10 -0.165844834709E+04 0.11202E-02 -0.17639E-03 2639 0.208E-02 0.269E-01
RMM: 11 -0.165844562372E+04 0.27234E-02 -0.86733E-04 2510 0.178E-02 0.106E-01
RMM: 12 -0.165844554438E+04 0.79343E-04 -0.25077E-04 2337 0.103E-02 0.692E-02
RMM: 13 -0.165844543974E+04 0.10464E-03 -0.66497E-05 2067 0.539E-03 0.243E-02
RMM: 14 -0.165844543732E+04 0.24226E-05 -0.21928E-05 1546 0.274E-03
4861 T= 1530. E= -.14735768E+04 F= -.16584454E+04 E0= -.16584310E+04 EK= 0.56762E+02 SP= 0.13E+03 SK= 0.36E-01
Information: wavefunction orthogonal band 1210 0.8667
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165909748039E+04 -0.65204E+00 -0.13445E+00 2420 0.835E-01 0.602E-01
RMM: 2 -0.165913338704E+04 -0.35907E-01 -0.35410E-01 2949 0.308E-01 0.402E-01
RMM: 3 -0.165975345258E+04 -0.62007E+00 -0.83822E-02 2532 0.158E-01 0.413E+00
RMM: 4 -0.165922725000E+04 0.52620E+00 -0.34983E-02 2478 0.111E-01 0.162E+00
RMM: 5 -0.165923324978E+04 -0.59998E-02 -0.18754E-02 2529 0.789E-02 0.147E+00
RMM: 6 -0.165914216306E+04 0.91087E-01 -0.86058E-03 2542 0.512E-02 0.447E-01
RMM: 7 -0.165913637345E+04 0.57896E-02 -0.48883E-03 2508 0.398E-02 0.303E-01
RMM: 8 -0.165913494039E+04 0.14331E-02 -0.15495E-03 2422 0.259E-02 0.173E-01
RMM: 9 -0.165914166282E+04 -0.67224E-02 -0.21016E-03 2626 0.227E-02 0.366E-01
RMM: 10 -0.165913491188E+04 0.67509E-02 -0.15276E-03 2618 0.202E-02 0.138E-01
RMM: 11 -0.165913464338E+04 0.26850E-03 -0.61917E-04 2491 0.148E-02 0.963E-02
RMM: 12 -0.165913436725E+04 0.27614E-03 -0.18559E-04 2334 0.882E-03 0.508E-02
RMM: 13 -0.165913428127E+04 0.85973E-04 -0.53717E-05 1953 0.470E-03 0.223E-02
RMM: 14 -0.165913427314E+04 0.81355E-05 -0.17005E-05 1448 0.254E-03
4862 T= 1556. E= -.14736083E+04 F= -.16591343E+04 E0= -.16591180E+04 EK= 0.57729E+02 SP= 0.13E+03 SK= 0.28E-01
Information: wavefunction orthogonal band 1207 0.8900
Information: wavefunction orthogonal band 1208 0.8917
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165985026792E+04 -0.71599E+00 -0.12972E+00 2422 0.824E-01 0.605E-01
RMM: 2 -0.165988758404E+04 -0.37316E-01 -0.34186E-01 2933 0.304E-01 0.416E-01
RMM: 3 -0.166049725429E+04 -0.60967E+00 -0.76779E-02 2587 0.145E-01 0.374E+00
RMM: 4 -0.166001107438E+04 0.48618E+00 -0.40753E-02 2472 0.114E-01 0.184E+00
RMM: 5 -0.166002209368E+04 -0.11019E-01 -0.21926E-02 2539 0.831E-02 0.186E+00
RMM: 6 -0.165988986717E+04 0.13223E+00 -0.10016E-02 2488 0.569E-02 0.464E-01
RMM: 7 -0.165988821754E+04 0.16496E-02 -0.58427E-03 2541 0.433E-02 0.323E-01
RMM: 8 -0.165988794443E+04 0.27311E-03 -0.19309E-03 2453 0.269E-02 0.267E-01
RMM: 9 -0.165989070807E+04 -0.27636E-02 -0.18770E-03 2563 0.224E-02 0.311E-01
RMM: 10 -0.165988638456E+04 0.43235E-02 -0.12992E-03 2546 0.198E-02 0.170E-01
RMM: 11 -0.165988585998E+04 0.52458E-03 -0.58604E-04 2472 0.158E-02 0.872E-02
RMM: 12 -0.165988573870E+04 0.12128E-03 -0.20143E-04 2383 0.961E-03 0.486E-02
RMM: 13 -0.165988569660E+04 0.42098E-04 -0.58694E-05 2023 0.498E-03 0.245E-02
RMM: 14 -0.165988569249E+04 0.41108E-05 -0.23742E-05 1553 0.280E-03
4863 T= 1582. E= -.14736439E+04 F= -.16598857E+04 E0= -.16598695E+04 EK= 0.58706E+02 SP= 0.13E+03 SK= 0.16E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166016840228E+04 -0.28271E+00 -0.13291E+00 2421 0.843E-01 0.643E-01
RMM: 2 -0.166020736039E+04 -0.38958E-01 -0.33423E-01 2906 0.309E-01 0.448E-01
RMM: 3 -0.166082038174E+04 -0.61302E+00 -0.86858E-02 2563 0.154E-01 0.339E+00
RMM: 4 -0.166032907846E+04 0.49130E+00 -0.47172E-02 2464 0.121E-01 0.170E+00
RMM: 5 -0.166025726734E+04 0.71811E-01 -0.19590E-02 2492 0.838E-02 0.121E+00
RMM: 6 -0.166021189643E+04 0.45371E-01 -0.76429E-03 2603 0.452E-02 0.685E-01
RMM: 7 -0.166020420308E+04 0.76933E-02 -0.47650E-03 2508 0.388E-02 0.263E-01
RMM: 8 -0.166020412366E+04 0.79424E-04 -0.15170E-03 2441 0.249E-02 0.203E-01
RMM: 9 -0.166020961505E+04 -0.54914E-02 -0.22189E-03 2658 0.229E-02 0.387E-01
RMM: 10 -0.166020353724E+04 0.60778E-02 -0.16040E-03 2622 0.214E-02 0.153E-01
RMM: 11 -0.166020312626E+04 0.41098E-03 -0.59576E-04 2473 0.155E-02 0.793E-02
RMM: 12 -0.166020305352E+04 0.72741E-04 -0.18935E-04 2360 0.883E-03 0.426E-02
RMM: 13 -0.166020299474E+04 0.58782E-04 -0.68513E-05 2114 0.449E-03 0.305E-02
RMM: 14 -0.166020296556E+04 0.29181E-04 -0.18302E-05 1479 0.272E-03 0.150E-02
RMM: 15 -0.166020296538E+04 0.17497E-06 -0.81713E-06 1382 0.179E-03
4864 T= 1595. E= -.14736662E+04 F= -.16602030E+04 E0= -.16601906E+04 EK= 0.59185E+02 SP= 0.13E+03 SK= 0.62E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165977272203E+04 0.43024E+00 -0.14494E+00 2422 0.868E-01 0.626E-01
RMM: 2 -0.165983434824E+04 -0.61626E-01 -0.37335E-01 2925 0.326E-01 0.902E-01
RMM: 3 -0.166015324255E+04 -0.31889E+00 -0.66143E-02 2583 0.142E-01 0.329E+00
RMM: 4 -0.165998592531E+04 0.16732E+00 -0.33491E-02 2488 0.108E-01 0.210E+00
RMM: 5 -0.165983418943E+04 0.15174E+00 -0.12745E-02 2482 0.694E-02 0.645E-01
RMM: 6 -0.165981919941E+04 0.14990E-01 -0.75793E-03 2573 0.464E-02 0.439E-01
RMM: 7 -0.165981397059E+04 0.52288E-02 -0.34157E-03 2464 0.348E-02 0.323E-01
RMM: 8 -0.165981428518E+04 -0.31459E-03 -0.19641E-03 2492 0.261E-02 0.259E-01
RMM: 9 -0.165981707962E+04 -0.27944E-02 -0.18109E-03 2582 0.215E-02 0.310E-01
RMM: 10 -0.165981294081E+04 0.41388E-02 -0.16054E-03 2612 0.219E-02 0.193E-01
RMM: 11 -0.165981207608E+04 0.86473E-03 -0.62553E-04 2476 0.160E-02 0.728E-02
RMM: 12 -0.165981195282E+04 0.12327E-03 -0.15510E-04 2311 0.842E-03 0.443E-02
RMM: 13 -0.165981191886E+04 0.33956E-04 -0.47494E-05 1820 0.425E-03 0.238E-02
RMM: 14 -0.165981190991E+04 0.89558E-05 -0.18182E-05 1468 0.250E-03
4865 T= 1588. E= -.14736549E+04 F= -.16598119E+04 E0= -.16598063E+04 EK= 0.58898E+02 SP= 0.13E+03 SK= 0.80E-03
Information: wavefunction orthogonal band 1204 0.8752
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165874107604E+04 0.10708E+01 -0.15976E+00 2424 0.890E-01 0.615E-01
RMM: 2 -0.165878987296E+04 -0.48797E-01 -0.43652E-01 2939 0.345E-01 0.500E-01
RMM: 3 -0.165954922308E+04 -0.75935E+00 -0.90969E-02 2564 0.164E-01 0.450E+00
RMM: 4 -0.165886754805E+04 0.68168E+00 -0.44245E-02 2479 0.122E-01 0.161E+00
RMM: 5 -0.165884845422E+04 0.19094E-01 -0.18823E-02 2491 0.847E-02 0.115E+00
RMM: 6 -0.165879882980E+04 0.49624E-01 -0.80655E-03 2584 0.476E-02 0.490E-01
RMM: 7 -0.165879076876E+04 0.80610E-02 -0.52412E-03 2508 0.403E-02 0.342E-01
RMM: 8 -0.165878792532E+04 0.28434E-02 -0.18586E-03 2434 0.277E-02 0.214E-01
RMM: 9 -0.165878789792E+04 0.27401E-04 -0.11106E-03 2482 0.208E-02 0.164E-01
RMM: 10 -0.165879309038E+04 -0.51925E-02 -0.18581E-03 2713 0.204E-02 0.324E-01
RMM: 11 -0.165878734777E+04 0.57426E-02 -0.11880E-03 2628 0.178E-02 0.102E-01
RMM: 12 -0.165878726899E+04 0.78778E-04 -0.35376E-04 2445 0.112E-02 0.625E-02
RMM: 13 -0.165878712899E+04 0.14000E-03 -0.78705E-05 2165 0.574E-03 0.284E-02
RMM: 14 -0.165878711205E+04 0.16934E-04 -0.30066E-05 1632 0.316E-03 0.169E-02
RMM: 15 -0.165878710881E+04 0.32437E-05 -0.94217E-06 1381 0.192E-03
4866 T= 1561. E= -.14736326E+04 F= -.16587871E+04 E0= -.16587877E+04 EK= 0.57903E+02 SP= 0.13E+03 SK= 0.16E-03
Information: wavefunction orthogonal band 1207 0.8979
Information: wavefunction orthogonal band 1210 0.8905
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165744534310E+04 0.13418E+01 -0.17158E+00 2423 0.918E-01 0.584E-01
RMM: 2 -0.165753865322E+04 -0.93310E-01 -0.47469E-01 2939 0.356E-01 0.116E+00
RMM: 3 -0.165764036953E+04 -0.10172E+00 -0.64883E-02 2636 0.143E-01 0.211E+00
RMM: 4 -0.165754477050E+04 0.95599E-01 -0.26603E-02 2536 0.936E-02 0.947E-01
RMM: 5 -0.165753655601E+04 0.82145E-02 -0.10910E-02 2519 0.599E-02 0.969E-01
RMM: 6 -0.165750000178E+04 0.36554E-01 -0.49604E-03 2550 0.381E-02 0.479E-01
RMM: 7 -0.165749670947E+04 0.32923E-02 -0.36810E-03 2524 0.355E-02 0.312E-01
RMM: 8 -0.165749701227E+04 -0.30280E-03 -0.23507E-03 2522 0.282E-02 0.256E-01
RMM: 9 -0.165749997896E+04 -0.29667E-02 -0.23356E-03 2616 0.249E-02 0.336E-01
RMM: 10 -0.165749632538E+04 0.36536E-02 -0.18220E-03 2614 0.221E-02 0.238E-01
RMM: 11 -0.165749472044E+04 0.16049E-02 -0.69193E-04 2474 0.168E-02 0.725E-02
RMM: 12 -0.165749464326E+04 0.77182E-04 -0.16661E-04 2334 0.857E-03 0.436E-02
RMM: 13 -0.165749461932E+04 0.23936E-04 -0.51121E-05 1883 0.438E-03 0.253E-02
RMM: 14 -0.165749461072E+04 0.85991E-05 -0.21486E-05 1535 0.268E-03
4867 T= 1526. E= -.14735916E+04 F= -.16574946E+04 E0= -.16574980E+04 EK= 0.56601E+02 SP= 0.13E+03 SK= 0.13E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165650797464E+04 0.98664E+00 -0.17541E+00 2420 0.936E-01 0.610E-01
RMM: 2 -0.165660591231E+04 -0.97938E-01 -0.47974E-01 2948 0.354E-01 0.118E+00
RMM: 3 -0.165669872815E+04 -0.92816E-01 -0.63745E-02 2613 0.143E-01 0.203E+00
RMM: 4 -0.165678795284E+04 -0.89225E-01 -0.34857E-02 2508 0.105E-01 0.256E+00
RMM: 5 -0.165659669830E+04 0.19125E+00 -0.16082E-02 2480 0.754E-02 0.833E-01
RMM: 6 -0.165656292185E+04 0.33776E-01 -0.85145E-03 2519 0.530E-02 0.416E-01
RMM: 7 -0.165655955178E+04 0.33701E-02 -0.41440E-03 2483 0.387E-02 0.314E-01
RMM: 8 -0.165655962513E+04 -0.73355E-04 -0.28465E-03 2513 0.307E-02 0.256E-01
RMM: 9 -0.165656366709E+04 -0.40420E-02 -0.27581E-03 2620 0.260E-02 0.394E-01
RMM: 10 -0.165655776798E+04 0.58991E-02 -0.17754E-03 2578 0.225E-02 0.179E-01
RMM: 11 -0.165655688785E+04 0.88013E-03 -0.55735E-04 2444 0.155E-02 0.677E-02
RMM: 12 -0.165655680783E+04 0.80021E-04 -0.14521E-04 2297 0.800E-03 0.353E-02
RMM: 13 -0.165655679349E+04 0.14336E-04 -0.50434E-05 1807 0.412E-03 0.207E-02
RMM: 14 -0.165655679082E+04 0.26713E-05 -0.18086E-05 1495 0.255E-03
4868 T= 1499. E= -.14735588E+04 F= -.16565568E+04 E0= -.16565623E+04 EK= 0.55623E+02 SP= 0.13E+03 SK= 0.19E-02
Information: wavefunction orthogonal band 1200 0.8916
Information: wavefunction orthogonal band 1202 0.8941
Information: wavefunction orthogonal band 1209 0.8951
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165629895507E+04 0.25784E+00 -0.15405E+00 2421 0.870E-01 0.592E-01
RMM: 2 -0.165640872508E+04 -0.10977E+00 -0.44512E-01 2955 0.333E-01 0.134E+00
RMM: 3 -0.165643568878E+04 -0.26964E-01 -0.56746E-02 2612 0.136E-01 0.166E+00
RMM: 4 -0.165661034932E+04 -0.17466E+00 -0.35392E-02 2562 0.978E-02 0.230E+00
RMM: 5 -0.165638771301E+04 0.22264E+00 -0.17376E-02 2490 0.740E-02 0.105E+00
RMM: 6 -0.165634894046E+04 0.38773E-01 -0.97872E-03 2506 0.563E-02 0.446E-01
RMM: 7 -0.165634843415E+04 0.50631E-03 -0.48623E-03 2509 0.401E-02 0.364E-01
RMM: 8 -0.165635126486E+04 -0.28307E-02 -0.30509E-03 2533 0.308E-02 0.332E-01
RMM: 9 -0.165634860485E+04 0.26600E-02 -0.25577E-03 2581 0.254E-02 0.278E-01
RMM: 10 -0.165634499590E+04 0.36090E-02 -0.13195E-03 2507 0.220E-02 0.143E-01
RMM: 11 -0.165634470395E+04 0.29194E-03 -0.45528E-04 2431 0.143E-02 0.701E-02
RMM: 12 -0.165634461803E+04 0.85919E-04 -0.14302E-04 2305 0.762E-03 0.415E-02
RMM: 13 -0.165634455894E+04 0.59097E-04 -0.50944E-05 1837 0.417E-03 0.192E-02
RMM: 14 -0.165634454937E+04 0.95619E-05 -0.14663E-05 1423 0.237E-03
4869 T= 1491. E= -.14735752E+04 F= -.16563445E+04 E0= -.16563548E+04 EK= 0.55323E+02 SP= 0.13E+03 SK= 0.17E-02
Information: wavefunction orthogonal band 1205 0.8879
Information: wavefunction orthogonal band 1210 0.8899
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165657059328E+04 -0.22603E+00 -0.14637E+00 2423 0.856E-01 0.615E-01
RMM: 2 -0.165664073743E+04 -0.70144E-01 -0.41371E-01 2937 0.323E-01 0.872E-01
RMM: 3 -0.165688820063E+04 -0.24746E+00 -0.61884E-02 2581 0.139E-01 0.267E+00
RMM: 4 -0.165690402129E+04 -0.15821E-01 -0.39247E-02 2514 0.108E-01 0.258E+00
RMM: 5 -0.165664401720E+04 0.26000E+00 -0.16365E-02 2473 0.766E-02 0.874E-01
RMM: 6 -0.165661808792E+04 0.25929E-01 -0.90567E-03 2504 0.542E-02 0.474E-01
RMM: 7 -0.165661625072E+04 0.18372E-02 -0.47960E-03 2510 0.390E-02 0.332E-01
RMM: 8 -0.165661847984E+04 -0.22291E-02 -0.27365E-03 2521 0.290E-02 0.327E-01
RMM: 9 -0.165661721965E+04 0.12602E-02 -0.23482E-03 2579 0.246E-02 0.303E-01
RMM: 10 -0.165661325993E+04 0.39597E-02 -0.15389E-03 2540 0.227E-02 0.164E-01
RMM: 11 -0.165661285655E+04 0.40338E-03 -0.55346E-04 2432 0.159E-02 0.750E-02
RMM: 12 -0.165661272990E+04 0.12665E-03 -0.16364E-04 2327 0.876E-03 0.389E-02
RMM: 13 -0.165661270687E+04 0.23028E-04 -0.51242E-05 1855 0.446E-03 0.192E-02
RMM: 14 -0.165661270503E+04 0.18384E-05 -0.18181E-05 1481 0.256E-03
4870 T= 1496. E= -.14735986E+04 F= -.16566127E+04 E0= -.16566300E+04 EK= 0.55504E+02 SP= 0.13E+03 SK= 0.14E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165694791062E+04 -0.33520E+00 -0.15254E+00 2421 0.875E-01 0.693E-01
RMM: 2 -0.165700829958E+04 -0.60389E-01 -0.40482E-01 2920 0.329E-01 0.780E-01
RMM: 3 -0.165751959852E+04 -0.51130E+00 -0.78064E-02 2559 0.153E-01 0.363E+00
RMM: 4 -0.165731466009E+04 0.20494E+00 -0.44341E-02 2488 0.119E-01 0.265E+00
RMM: 5 -0.165700529874E+04 0.30936E+00 -0.16771E-02 2476 0.803E-02 0.725E-01
RMM: 6 -0.165699995247E+04 0.53463E-02 -0.10206E-02 2541 0.550E-02 0.551E-01
RMM: 7 -0.165699236337E+04 0.75891E-02 -0.47235E-03 2480 0.405E-02 0.354E-01
RMM: 8 -0.165699243785E+04 -0.74480E-04 -0.24867E-03 2494 0.290E-02 0.266E-01
RMM: 9 -0.165699289328E+04 -0.45543E-03 -0.20572E-03 2556 0.230E-02 0.295E-01
RMM: 10 -0.165698973032E+04 0.31630E-02 -0.15280E-03 2556 0.222E-02 0.185E-01
RMM: 11 -0.165698908382E+04 0.64649E-03 -0.59831E-04 2448 0.162E-02 0.706E-02
RMM: 12 -0.165698900186E+04 0.81968E-04 -0.16683E-04 2359 0.869E-03 0.390E-02
RMM: 13 -0.165698897020E+04 0.31655E-04 -0.67805E-05 2117 0.457E-03 0.278E-02
RMM: 14 -0.165698894841E+04 0.21792E-04 -0.21755E-05 1541 0.283E-03 0.165E-02
RMM: 15 -0.165698894320E+04 0.52074E-05 -0.89765E-06 1382 0.193E-03
4871 T= 1504. E= -.14736073E+04 F= -.16569889E+04 E0= -.16570133E+04 EK= 0.55812E+02 SP= 0.13E+03 SK= 0.14E-02
Information: wavefunction orthogonal band 1200 0.8886
Information: wavefunction orthogonal band 1208 0.8769
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165724225853E+04 -0.25331E+00 -0.14558E+00 2420 0.852E-01 0.668E-01
RMM: 2 -0.165730923563E+04 -0.66977E-01 -0.37921E-01 2899 0.326E-01 0.104E+00
RMM: 3 -0.165761565217E+04 -0.30642E+00 -0.67731E-02 2575 0.145E-01 0.309E+00
RMM: 4 -0.165735936995E+04 0.25628E+00 -0.38558E-02 2543 0.107E-01 0.123E+00
RMM: 5 -0.165731402888E+04 0.45341E-01 -0.14604E-02 2468 0.725E-02 0.874E-01
RMM: 6 -0.165730595132E+04 0.80776E-02 -0.75498E-03 2579 0.436E-02 0.644E-01
RMM: 7 -0.165728331701E+04 0.22634E-01 -0.51134E-03 2518 0.401E-02 0.298E-01
RMM: 8 -0.165728177734E+04 0.15397E-02 -0.16032E-03 2427 0.263E-02 0.190E-01
RMM: 9 -0.165728581153E+04 -0.40342E-02 -0.18082E-03 2585 0.223E-02 0.315E-01
RMM: 10 -0.165728221160E+04 0.35999E-02 -0.15330E-03 2605 0.204E-02 0.175E-01
RMM: 11 -0.165728115036E+04 0.10612E-02 -0.53080E-04 2460 0.147E-02 0.709E-02
RMM: 12 -0.165728107726E+04 0.73102E-04 -0.13790E-04 2306 0.800E-03 0.291E-02
RMM: 13 -0.165728106452E+04 0.12736E-04 -0.36122E-05 1685 0.374E-03 0.158E-02
RMM: 14 -0.165728106847E+04 -0.39481E-05 -0.14512E-05 1433 0.216E-03
4872 T= 1510. E= -.14736141E+04 F= -.16572811E+04 E0= -.16573104E+04 EK= 0.56032E+02 SP= 0.13E+03 SK= 0.17E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165738319272E+04 -0.10213E+00 -0.14781E+00 2423 0.856E-01 0.629E-01
RMM: 2 -0.165742758590E+04 -0.44393E-01 -0.39211E-01 2917 0.327E-01 0.477E-01
RMM: 3 -0.165801526097E+04 -0.58768E+00 -0.88497E-02 2535 0.160E-01 0.324E+00
RMM: 4 -0.165745634666E+04 0.55891E+00 -0.35879E-02 2451 0.113E-01 0.101E+00
RMM: 5 -0.165748318026E+04 -0.26834E-01 -0.15002E-02 2561 0.704E-02 0.132E+00
RMM: 6 -0.165743959750E+04 0.43583E-01 -0.76167E-03 2610 0.440E-02 0.540E-01
RMM: 7 -0.165742684141E+04 0.12756E-01 -0.38710E-03 2474 0.375E-02 0.321E-01
RMM: 8 -0.165742843764E+04 -0.15962E-02 -0.22732E-03 2509 0.268E-02 0.318E-01
RMM: 9 -0.165742575481E+04 0.26828E-02 -0.15602E-03 2525 0.210E-02 0.230E-01
RMM: 10 -0.165742471132E+04 0.10435E-02 -0.12092E-03 2540 0.201E-02 0.136E-01
RMM: 11 -0.165742412228E+04 0.58904E-03 -0.45996E-04 2463 0.138E-02 0.592E-02
RMM: 12 -0.165742406301E+04 0.59272E-04 -0.13475E-04 2313 0.734E-03 0.448E-02
RMM: 13 -0.165742398760E+04 0.75409E-04 -0.39332E-05 1714 0.388E-03 0.205E-02
RMM: 14 -0.165742397912E+04 0.84803E-05 -0.14012E-05 1403 0.228E-03
4873 T= 1512. E= -.14736083E+04 F= -.16574240E+04 E0= -.16574566E+04 EK= 0.56107E+02 SP= 0.13E+03 SK= 0.23E-02
Information: wavefunction orthogonal band 1206 0.8952
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165748400074E+04 -0.60013E-01 -0.14969E+00 2423 0.861E-01 0.579E-01
RMM: 2 -0.165752400510E+04 -0.40004E-01 -0.40405E-01 2927 0.329E-01 0.383E-01
RMM: 3 -0.165810646026E+04 -0.58246E+00 -0.81668E-02 2541 0.156E-01 0.381E+00
RMM: 4 -0.165761059226E+04 0.49587E+00 -0.34058E-02 2466 0.110E-01 0.122E+00
RMM: 5 -0.165755475443E+04 0.55838E-01 -0.14137E-02 2589 0.673E-02 0.850E-01
RMM: 6 -0.165753417235E+04 0.20582E-01 -0.78296E-03 2498 0.475E-02 0.428E-01
RMM: 7 -0.165752846836E+04 0.57040E-02 -0.38148E-03 2484 0.366E-02 0.304E-01
RMM: 8 -0.165752697671E+04 0.14917E-02 -0.15473E-03 2454 0.249E-02 0.185E-01
RMM: 9 -0.165752860783E+04 -0.16311E-02 -0.13840E-03 2528 0.215E-02 0.268E-01
RMM: 10 -0.165752906602E+04 -0.45820E-03 -0.16530E-03 2673 0.201E-02 0.239E-01
RMM: 11 -0.165752637975E+04 0.26863E-02 -0.74912E-04 2519 0.154E-02 0.691E-02
RMM: 12 -0.165752627721E+04 0.10254E-03 -0.15629E-04 2287 0.831E-03 0.315E-02
RMM: 13 -0.165752626404E+04 0.13168E-04 -0.47173E-05 1780 0.391E-03 0.173E-02
RMM: 14 -0.165752626762E+04 -0.35789E-05 -0.13612E-05 1430 0.213E-03
4874 T= 1513. E= -.14736018E+04 F= -.16575263E+04 E0= -.16575655E+04 EK= 0.56129E+02 SP= 0.13E+03 SK= 0.30E-02
Information: wavefunction orthogonal band 1210 0.8506
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165767828022E+04 -0.15202E+00 -0.14156E+00 2420 0.840E-01 0.579E-01
RMM: 2 -0.165772255769E+04 -0.44277E-01 -0.38504E-01 2916 0.322E-01 0.497E-01
RMM: 3 -0.165816318371E+04 -0.44063E+00 -0.74898E-02 2558 0.149E-01 0.295E+00
RMM: 4 -0.165790751672E+04 0.25567E+00 -0.34786E-02 2470 0.108E-01 0.243E+00
RMM: 5 -0.165773314615E+04 0.17437E+00 -0.14248E-02 2521 0.715E-02 0.552E-01
RMM: 6 -0.165772986001E+04 0.32861E-02 -0.86425E-03 2549 0.502E-02 0.475E-01
RMM: 7 -0.165772045064E+04 0.94094E-02 -0.32640E-03 2453 0.344E-02 0.308E-01
RMM: 8 -0.165771887551E+04 0.15751E-02 -0.16811E-03 2472 0.258E-02 0.174E-01
RMM: 9 -0.165771936140E+04 -0.48590E-03 -0.11634E-03 2500 0.206E-02 0.167E-01
RMM: 10 -0.165772070135E+04 -0.13400E-02 -0.12279E-03 2625 0.180E-02 0.222E-01
RMM: 11 -0.165771859610E+04 0.21052E-02 -0.62708E-04 2519 0.134E-02 0.793E-02
RMM: 12 -0.165771832037E+04 0.27574E-03 -0.14598E-04 2299 0.777E-03 0.297E-02
RMM: 13 -0.165771830443E+04 0.15940E-04 -0.46229E-05 1765 0.375E-03 0.168E-02
RMM: 14 -0.165771829918E+04 0.52458E-05 -0.12797E-05 1405 0.210E-03
4875 T= 1515. E= -.14736040E+04 F= -.16577183E+04 E0= -.16577705E+04 EK= 0.56221E+02 SP= 0.13E+03 SK= 0.40E-02
Information: wavefunction orthogonal band 1204 0.8960
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165795871075E+04 -0.24041E+00 -0.13846E+00 2420 0.834E-01 0.585E-01
RMM: 2 -0.165804519678E+04 -0.86486E-01 -0.38398E-01 2911 0.320E-01 0.122E+00
RMM: 3 -0.165811204083E+04 -0.66844E-01 -0.56328E-02 2598 0.135E-01 0.177E+00
RMM: 4 -0.165814115527E+04 -0.29114E-01 -0.27931E-02 2558 0.915E-02 0.162E+00
RMM: 5 -0.165801527788E+04 0.12588E+00 -0.12181E-02 2483 0.635E-02 0.598E-01
RMM: 6 -0.165800670404E+04 0.85738E-02 -0.73597E-03 2551 0.455E-02 0.403E-01
RMM: 7 -0.165800013302E+04 0.65710E-02 -0.32693E-03 2461 0.344E-02 0.270E-01
RMM: 8 -0.165799956282E+04 0.57020E-03 -0.18948E-03 2494 0.260E-02 0.189E-01
RMM: 9 -0.165800233290E+04 -0.27701E-02 -0.17668E-03 2577 0.220E-02 0.277E-01
RMM: 10 -0.165799904875E+04 0.32842E-02 -0.11647E-03 2563 0.179E-02 0.142E-01
RMM: 11 -0.165799823039E+04 0.81836E-03 -0.36391E-04 2439 0.124E-02 0.401E-02
RMM: 12 -0.165799822039E+04 0.10005E-04 -0.92646E-05 2233 0.605E-03 0.299E-02
RMM: 13 -0.165799819458E+04 0.25808E-04 -0.34380E-05 1648 0.315E-03 0.172E-02
RMM: 14 -0.165799818707E+04 0.75053E-05 -0.10220E-05 1384 0.197E-03
4876 T= 1520. E= -.14736186E+04 F= -.16579982E+04 E0= -.16580645E+04 EK= 0.56374E+02 SP= 0.13E+03 SK= 0.53E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165819579231E+04 -0.19760E+00 -0.14653E+00 2420 0.853E-01 0.602E-01
RMM: 2 -0.165829074916E+04 -0.94957E-01 -0.41554E-01 2929 0.328E-01 0.117E+00
RMM: 3 -0.165838118369E+04 -0.90435E-01 -0.58402E-02 2577 0.137E-01 0.201E+00
RMM: 4 -0.165832120330E+04 0.59980E-01 -0.32164E-02 2560 0.968E-02 0.103E+00
RMM: 5 -0.165830903716E+04 0.12166E-01 -0.13855E-02 2511 0.643E-02 0.114E+00
RMM: 6 -0.165824171878E+04 0.67318E-01 -0.77169E-03 2509 0.480E-02 0.390E-01
RMM: 7 -0.165824226156E+04 -0.54278E-03 -0.46504E-03 2539 0.378E-02 0.326E-01
RMM: 8 -0.165824110950E+04 0.11521E-02 -0.23246E-03 2486 0.281E-02 0.261E-01
RMM: 9 -0.165824315295E+04 -0.20434E-02 -0.21788E-03 2590 0.237E-02 0.298E-01
RMM: 10 -0.165823883129E+04 0.43217E-02 -0.13386E-03 2539 0.211E-02 0.116E-01
RMM: 11 -0.165823850872E+04 0.32256E-03 -0.36564E-04 2416 0.129E-02 0.576E-02
RMM: 12 -0.165823846614E+04 0.42583E-04 -0.11238E-04 2250 0.690E-03 0.332E-02
RMM: 13 -0.165823845118E+04 0.14964E-04 -0.33371E-05 1667 0.358E-03 0.150E-02
RMM: 14 -0.165823845155E+04 -0.37104E-06 -0.13936E-05 1441 0.207E-03
4877 T= 1522. E= -.14736234E+04 F= -.16582385E+04 E0= -.16583110E+04 EK= 0.56478E+02 SP= 0.13E+03 SK= 0.71E-02
Information: wavefunction orthogonal band 1206 0.8810
Information: wavefunction orthogonal band 1208 0.8963
Information: wavefunction orthogonal band 1210 0.8730
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165834476987E+04 -0.10632E+00 -0.14520E+00 2420 0.856E-01 0.619E-01
RMM: 2 -0.165839870625E+04 -0.53936E-01 -0.39877E-01 2921 0.324E-01 0.677E-01
RMM: 3 -0.165881188797E+04 -0.41318E+00 -0.70346E-02 2555 0.147E-01 0.334E+00
RMM: 4 -0.165850553846E+04 0.30635E+00 -0.41719E-02 2522 0.110E-01 0.130E+00
RMM: 5 -0.165848415012E+04 0.21388E-01 -0.19166E-02 2536 0.753E-02 0.138E+00
RMM: 6 -0.165838846227E+04 0.95688E-01 -0.10215E-02 2499 0.560E-02 0.379E-01
RMM: 7 -0.165838835970E+04 0.10256E-03 -0.55839E-03 2525 0.415E-02 0.305E-01
RMM: 8 -0.165838809902E+04 0.26068E-03 -0.21568E-03 2456 0.284E-02 0.250E-01
RMM: 9 -0.165839104275E+04 -0.29437E-02 -0.20983E-03 2573 0.234E-02 0.287E-01
RMM: 10 -0.165838663553E+04 0.44072E-02 -0.14760E-03 2568 0.214E-02 0.160E-01
RMM: 11 -0.165838601224E+04 0.62329E-03 -0.53920E-04 2448 0.152E-02 0.696E-02
RMM: 12 -0.165838593228E+04 0.79959E-04 -0.16105E-04 2300 0.838E-03 0.323E-02
RMM: 13 -0.165838591969E+04 0.12592E-04 -0.45736E-05 1766 0.404E-03 0.193E-02
RMM: 14 -0.165838591285E+04 0.68432E-05 -0.17117E-05 1464 0.233E-03
4878 T= 1522. E= -.14736200E+04 F= -.16583859E+04 E0= -.16584549E+04 EK= 0.56477E+02 SP= 0.13E+03 SK= 0.93E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165847734372E+04 -0.91424E-01 -0.14424E+00 2420 0.848E-01 0.607E-01
RMM: 2 -0.165859430606E+04 -0.11696E+00 -0.40023E-01 2918 0.322E-01 0.137E+00
RMM: 3 -0.165862484288E+04 -0.30537E-01 -0.58879E-02 2597 0.137E-01 0.178E+00
RMM: 4 -0.165884922523E+04 -0.22438E+00 -0.40783E-02 2520 0.107E-01 0.242E+00
RMM: 5 -0.165853600396E+04 0.31322E+00 -0.19093E-02 2485 0.795E-02 0.641E-01
RMM: 6 -0.165852412860E+04 0.11875E-01 -0.82488E-03 2527 0.516E-02 0.376E-01
RMM: 7 -0.165852160129E+04 0.25273E-02 -0.38519E-03 2498 0.353E-02 0.285E-01
RMM: 8 -0.165852252866E+04 -0.92738E-03 -0.23174E-03 2511 0.266E-02 0.260E-01
RMM: 9 -0.165852240344E+04 0.12523E-03 -0.20379E-03 2581 0.226E-02 0.300E-01
RMM: 10 -0.165851928320E+04 0.31202E-02 -0.11227E-03 2511 0.199E-02 0.134E-01
RMM: 11 -0.165851881167E+04 0.47153E-03 -0.36557E-04 2411 0.126E-02 0.558E-02
RMM: 12 -0.165851876801E+04 0.43666E-04 -0.10376E-04 2281 0.677E-03 0.240E-02
RMM: 13 -0.165851875904E+04 0.89651E-05 -0.33529E-05 1645 0.324E-03
4879 T= 1522. E= -.14736115E+04 F= -.16585188E+04 E0= -.16585785E+04 EK= 0.56446E+02 SP= 0.13E+03 SK= 0.12E-01
Information: wavefunction orthogonal band 1209 0.8769
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165872964951E+04 -0.21088E+00 -0.13688E+00 2423 0.824E-01 0.594E-01
RMM: 2 -0.165900782883E+04 -0.27818E+00 -0.39127E-01 2913 0.317E-01 0.237E+00
RMM: 3 -0.165880538702E+04 0.20244E+00 -0.61449E-02 2588 0.140E-01 0.115E+00
RMM: 4 -0.165900786000E+04 -0.20247E+00 -0.48337E-02 2570 0.110E-01 0.206E+00
RMM: 5 -0.165887205601E+04 0.13580E+00 -0.26120E-02 2520 0.850E-02 0.127E+00
RMM: 6 -0.165877189594E+04 0.10016E+00 -0.10619E-02 2488 0.598E-02 0.324E-01
RMM: 7 -0.165877245211E+04 -0.55617E-03 -0.61592E-03 2601 0.396E-02 0.296E-01
RMM: 8 -0.165877684581E+04 -0.43937E-02 -0.32902E-03 2513 0.313E-02 0.377E-01
RMM: 9 -0.165877107709E+04 0.57687E-02 -0.19772E-03 2517 0.240E-02 0.199E-01
RMM: 10 -0.165876980899E+04 0.12681E-02 -0.76682E-04 2448 0.181E-02 0.938E-02
RMM: 11 -0.165876959612E+04 0.21287E-03 -0.22519E-04 2394 0.102E-02 0.420E-02
RMM: 12 -0.165876955790E+04 0.38219E-04 -0.76525E-05 2198 0.539E-03 0.239E-02
RMM: 13 -0.165876954786E+04 0.10035E-04 -0.29522E-05 1636 0.303E-03 0.172E-02
RMM: 14 -0.165876953931E+04 0.85464E-05 -0.99396E-06 1383 0.194E-03
4880 T= 1523. E= -.14736057E+04 F= -.16587695E+04 E0= -.16588163E+04 EK= 0.56509E+02 SP= 0.13E+03 SK= 0.15E-01
Information: wavefunction orthogonal band 1201 0.8528
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165913378262E+04 -0.36423E+00 -0.13152E+00 2428 0.801E-01 0.558E-01
RMM: 2 -0.165927573939E+04 -0.14196E+00 -0.37992E-01 2922 0.311E-01 0.174E+00
RMM: 3 -0.165922505146E+04 0.50688E-01 -0.52357E-02 2596 0.131E-01 0.127E+00
RMM: 4 -0.165969701595E+04 -0.47196E+00 -0.48347E-02 2571 0.106E-01 0.290E+00
RMM: 5 -0.165918490998E+04 0.51211E+00 -0.26327E-02 2507 0.885E-02 0.537E-01
RMM: 6 -0.165917947203E+04 0.54379E-02 -0.88142E-03 2553 0.521E-02 0.440E-01
RMM: 7 -0.165917591355E+04 0.35585E-02 -0.37027E-03 2479 0.349E-02 0.304E-01
RMM: 8 -0.165917621686E+04 -0.30330E-03 -0.21198E-03 2509 0.261E-02 0.245E-01
RMM: 9 -0.165917639424E+04 -0.17739E-03 -0.17165E-03 2565 0.211E-02 0.239E-01
RMM: 10 -0.165917368267E+04 0.27116E-02 -0.11532E-03 2537 0.194E-02 0.140E-01
RMM: 11 -0.165917323423E+04 0.44845E-03 -0.36564E-04 2414 0.128E-02 0.521E-02
RMM: 12 -0.165917318778E+04 0.46450E-04 -0.97862E-05 2260 0.657E-03 0.289E-02
RMM: 13 -0.165917317578E+04 0.11995E-04 -0.38791E-05 1715 0.343E-03 0.199E-02
RMM: 14 -0.165917316368E+04 0.12103E-04 -0.12214E-05 1411 0.211E-03 0.110E-02
RMM: 15 -0.165917316168E+04 0.20031E-05 -0.56216E-06 1377 0.147E-03
4881 T= 1528. E= -.14736196E+04 F= -.16591732E+04 E0= -.16592017E+04 EK= 0.56684E+02 SP= 0.13E+03 SK= 0.18E-01
Information: wavefunction orthogonal band 1194 0.8813
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165951328631E+04 -0.34012E+00 -0.13226E+00 2422 0.799E-01 0.571E-01
RMM: 2 -0.165963066467E+04 -0.11738E+00 -0.39320E-01 2933 0.315E-01 0.140E+00
RMM: 3 -0.165963445523E+04 -0.37906E-02 -0.51839E-02 2609 0.130E-01 0.155E+00
RMM: 4 -0.166007756420E+04 -0.44311E+00 -0.48777E-02 2557 0.108E-01 0.318E+00
RMM: 5 -0.165958113741E+04 0.49643E+00 -0.28560E-02 2515 0.929E-02 0.811E-01
RMM: 6 -0.165955773262E+04 0.23405E-01 -0.88744E-03 2498 0.571E-02 0.378E-01
RMM: 7 -0.165955758062E+04 0.15200E-03 -0.41184E-03 2515 0.363E-02 0.339E-01
RMM: 8 -0.165955992496E+04 -0.23443E-02 -0.31947E-03 2552 0.299E-02 0.338E-01
RMM: 9 -0.165955524265E+04 0.46823E-02 -0.19592E-03 2535 0.231E-02 0.192E-01
RMM: 10 -0.165955388889E+04 0.13538E-02 -0.91203E-04 2477 0.189E-02 0.114E-01
RMM: 11 -0.165955369692E+04 0.19196E-03 -0.30812E-04 2412 0.122E-02 0.495E-02
RMM: 12 -0.165955367635E+04 0.20573E-04 -0.10587E-04 2321 0.619E-03 0.351E-02
RMM: 13 -0.165955362334E+04 0.53004E-04 -0.33423E-05 1665 0.345E-03 0.148E-02
RMM: 14 -0.165955361883E+04 0.45137E-05 -0.10959E-05 1382 0.204E-03
4882 T= 1531. E= -.14736415E+04 F= -.16595536E+04 E0= -.16595607E+04 EK= 0.56801E+02 SP= 0.13E+03 SK= 0.23E-01
Information: wavefunction orthogonal band 1209 0.8800
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165965670784E+04 -0.10308E+00 -0.13514E+00 2420 0.817E-01 0.577E-01
RMM: 2 -0.166000301523E+04 -0.34631E+00 -0.39221E-01 2899 0.323E-01 0.275E+00
RMM: 3 -0.165972238668E+04 0.28063E+00 -0.59956E-02 2555 0.140E-01 0.104E+00
RMM: 4 -0.166015890865E+04 -0.43652E+00 -0.54265E-02 2579 0.113E-01 0.302E+00
RMM: 5 -0.165976863843E+04 0.39027E+00 -0.36747E-02 2549 0.991E-02 0.115E+00
RMM: 6 -0.165969779430E+04 0.70844E-01 -0.11501E-02 2470 0.655E-02 0.318E-01
RMM: 7 -0.165970217815E+04 -0.43838E-02 -0.61196E-03 2563 0.403E-02 0.407E-01
RMM: 8 -0.165970358515E+04 -0.14070E-02 -0.40176E-03 2543 0.325E-02 0.395E-01
RMM: 9 -0.165969688175E+04 0.67034E-02 -0.20070E-03 2499 0.247E-02 0.185E-01
RMM: 10 -0.165969586558E+04 0.10162E-02 -0.84343E-04 2450 0.188E-02 0.998E-02
RMM: 11 -0.165969575109E+04 0.11449E-03 -0.32868E-04 2414 0.122E-02 0.618E-02
RMM: 12 -0.165969567510E+04 0.75988E-04 -0.11062E-04 2313 0.668E-03 0.304E-02
RMM: 13 -0.165969565447E+04 0.20632E-04 -0.42801E-05 1729 0.360E-03 0.187E-02
RMM: 14 -0.165969564757E+04 0.69039E-05 -0.16248E-05 1436 0.236E-03
4883 T= 1527. E= -.14736535E+04 F= -.16596956E+04 E0= -.16596849E+04 EK= 0.56661E+02 SP= 0.13E+03 SK= 0.28E-01
Information: wavefunction orthogonal band 1210 0.8922
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165946396009E+04 0.23169E+00 -0.14167E+00 2422 0.837E-01 0.591E-01
RMM: 2 -0.165969605674E+04 -0.23210E+00 -0.39873E-01 2906 0.328E-01 0.224E+00
RMM: 3 -0.165955471144E+04 0.14135E+00 -0.59433E-02 2583 0.139E-01 0.133E+00
RMM: 4 -0.166003515604E+04 -0.48044E+00 -0.54401E-02 2573 0.113E-01 0.313E+00
RMM: 5 -0.165955438288E+04 0.48077E+00 -0.31173E-02 2522 0.946E-02 0.979E-01
RMM: 6 -0.165950632350E+04 0.48059E-01 -0.10175E-02 2487 0.606E-02 0.330E-01
RMM: 7 -0.165951058676E+04 -0.42633E-02 -0.59023E-03 2594 0.385E-02 0.394E-01
RMM: 8 -0.165951205293E+04 -0.14662E-02 -0.36677E-03 2540 0.310E-02 0.381E-01
RMM: 9 -0.165950548029E+04 0.65726E-02 -0.19247E-03 2501 0.241E-02 0.187E-01
RMM: 10 -0.165950456929E+04 0.91100E-03 -0.85410E-04 2461 0.187E-02 0.859E-02
RMM: 11 -0.165950444299E+04 0.12630E-03 -0.27882E-04 2418 0.114E-02 0.415E-02
RMM: 12 -0.165950441517E+04 0.27819E-04 -0.10384E-04 2339 0.592E-03 0.293E-02
RMM: 13 -0.165950438136E+04 0.33808E-04 -0.34785E-05 1688 0.332E-03 0.172E-02
RMM: 14 -0.165950437356E+04 0.78041E-05 -0.12523E-05 1387 0.222E-03
4884 T= 1514. E= -.14736468E+04 F= -.16595044E+04 E0= -.16594836E+04 EK= 0.56182E+02 SP= 0.13E+03 SK= 0.32E-01
Information: wavefunction orthogonal band 1201 0.8987
Information: wavefunction orthogonal band 1202 0.8822
Information: wavefunction orthogonal band 1207 0.8933
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165900362891E+04 0.50075E+00 -0.13454E+00 2421 0.824E-01 0.592E-01
RMM: 2 -0.165909556892E+04 -0.91940E-01 -0.35903E-01 2896 0.317E-01 0.133E+00
RMM: 3 -0.165917123692E+04 -0.75668E-01 -0.54736E-02 2608 0.132E-01 0.196E+00
RMM: 4 -0.165936143508E+04 -0.19020E+00 -0.33768E-02 2554 0.969E-02 0.237E+00
RMM: 5 -0.165904744974E+04 0.31399E+00 -0.15256E-02 2480 0.715E-02 0.563E-01
RMM: 6 -0.165905003640E+04 -0.25867E-02 -0.73146E-03 2547 0.479E-02 0.453E-01
RMM: 7 -0.165904404054E+04 0.59959E-02 -0.40478E-03 2503 0.350E-02 0.346E-01
RMM: 8 -0.165904234072E+04 0.16998E-02 -0.21426E-03 2477 0.276E-02 0.224E-01
RMM: 9 -0.165904533760E+04 -0.29969E-02 -0.19771E-03 2586 0.235E-02 0.290E-01
RMM: 10 -0.165904202490E+04 0.33127E-02 -0.14447E-03 2582 0.191E-02 0.150E-01
RMM: 11 -0.165904088841E+04 0.11365E-02 -0.45428E-04 2452 0.133E-02 0.576E-02
RMM: 12 -0.165904080086E+04 0.87543E-04 -0.10859E-04 2258 0.702E-03 0.270E-02
RMM: 13 -0.165904078912E+04 0.11740E-04 -0.33655E-05 1643 0.339E-03 0.134E-02
RMM: 14 -0.165904079190E+04 -0.27767E-05 -0.11647E-05 1394 0.203E-03
4885 T= 1494. E= -.14736271E+04 F= -.16590408E+04 E0= -.16590169E+04 EK= 0.55434E+02 SP= 0.13E+03 SK= 0.33E-01
Information: wavefunction orthogonal band 1207 0.8983
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165848963905E+04 0.55115E+00 -0.12928E+00 2420 0.814E-01 0.593E-01
RMM: 2 -0.165853631194E+04 -0.46673E-01 -0.33507E-01 2913 0.308E-01 0.660E-01
RMM: 3 -0.165893285836E+04 -0.39655E+00 -0.60828E-02 2582 0.136E-01 0.352E+00
RMM: 4 -0.165862796907E+04 0.30489E+00 -0.33305E-02 2467 0.108E-01 0.138E+00
RMM: 5 -0.165859311728E+04 0.34852E-01 -0.14361E-02 2492 0.700E-02 0.117E+00
RMM: 6 -0.165853138711E+04 0.61730E-01 -0.82960E-03 2493 0.501E-02 0.385E-01
RMM: 7 -0.165852756526E+04 0.38218E-02 -0.45201E-03 2516 0.375E-02 0.312E-01
RMM: 8 -0.165852625878E+04 0.13065E-02 -0.17626E-03 2457 0.251E-02 0.236E-01
RMM: 9 -0.165852794378E+04 -0.16850E-02 -0.16207E-03 2558 0.202E-02 0.292E-01
RMM: 10 -0.165852447974E+04 0.34640E-02 -0.97118E-04 2522 0.188E-02 0.106E-01
RMM: 11 -0.165852432971E+04 0.15003E-03 -0.35251E-04 2425 0.125E-02 0.509E-02
RMM: 12 -0.165852430614E+04 0.23568E-04 -0.10517E-04 2288 0.650E-03 0.336E-02
RMM: 13 -0.165852426989E+04 0.36252E-04 -0.36421E-05 1672 0.338E-03 0.170E-02
RMM: 14 -0.165852426304E+04 0.68439E-05 -0.10771E-05 1382 0.202E-03
4886 T= 1473. E= -.14735999E+04 F= -.16585243E+04 E0= -.16585012E+04 EK= 0.54649E+02 SP= 0.13E+03 SK= 0.30E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165826675424E+04 0.25752E+00 -0.13281E+00 2420 0.812E-01 0.596E-01
RMM: 2 -0.165832532293E+04 -0.58569E-01 -0.37272E-01 2934 0.311E-01 0.731E-01
RMM: 3 -0.165859463312E+04 -0.26931E+00 -0.57550E-02 2577 0.134E-01 0.277E+00
RMM: 4 -0.165853231956E+04 0.62314E-01 -0.44331E-02 2487 0.116E-01 0.265E+00
RMM: 5 -0.165846209367E+04 0.70226E-01 -0.27074E-02 2519 0.903E-02 0.153E+00
RMM: 6 -0.165830674728E+04 0.15535E+00 -0.10795E-02 2476 0.623E-02 0.278E-01
RMM: 7 -0.165830847650E+04 -0.17292E-02 -0.48094E-03 2514 0.407E-02 0.312E-01
RMM: 8 -0.165831293130E+04 -0.44548E-02 -0.35011E-03 2531 0.313E-02 0.424E-01
RMM: 9 -0.165830646598E+04 0.64653E-02 -0.19267E-03 2513 0.243E-02 0.166E-01
RMM: 10 -0.165830619823E+04 0.26775E-03 -0.10248E-03 2495 0.184E-02 0.144E-01
RMM: 11 -0.165830551577E+04 0.68246E-03 -0.40786E-04 2449 0.129E-02 0.617E-02
RMM: 12 -0.165830539269E+04 0.12308E-03 -0.11071E-04 2276 0.694E-03 0.267E-02
RMM: 13 -0.165830538431E+04 0.83732E-05 -0.39329E-05 1689 0.341E-03
4887 T= 1460. E= -.14735900E+04 F= -.16583054E+04 E0= -.16582850E+04 EK= 0.54173E+02 SP= 0.13E+03 SK= 0.24E-01
Information: wavefunction orthogonal band 1196 0.8989
Information: wavefunction orthogonal band 1203 0.8995
Information: wavefunction orthogonal band 1206 0.8852
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165853062956E+04 -0.22524E+00 -0.12763E+00 2422 0.792E-01 0.546E-01
RMM: 2 -0.165866668663E+04 -0.13606E+00 -0.37223E-01 2937 0.305E-01 0.161E+00
RMM: 3 -0.165861561988E+04 0.51067E-01 -0.49067E-02 2611 0.126E-01 0.127E+00
RMM: 4 -0.165880268876E+04 -0.18707E+00 -0.32761E-02 2506 0.986E-02 0.233E+00
RMM: 5 -0.165860810245E+04 0.19459E+00 -0.15828E-02 2487 0.720E-02 0.809E-01
RMM: 6 -0.165857206384E+04 0.36039E-01 -0.66947E-03 2496 0.485E-02 0.283E-01
RMM: 7 -0.165857110169E+04 0.96214E-03 -0.29864E-03 2467 0.335E-02 0.268E-01
RMM: 8 -0.165857474812E+04 -0.36464E-02 -0.27507E-03 2565 0.285E-02 0.383E-01
RMM: 9 -0.165857087868E+04 0.38694E-02 -0.20335E-03 2581 0.234E-02 0.187E-01
RMM: 10 -0.165856990502E+04 0.97366E-03 -0.92331E-04 2515 0.167E-02 0.110E-01
RMM: 11 -0.165856921500E+04 0.69002E-03 -0.30093E-04 2430 0.106E-02 0.481E-02
RMM: 12 -0.165856914915E+04 0.65845E-04 -0.75377E-05 2156 0.570E-03 0.225E-02
RMM: 13 -0.165856913849E+04 0.10665E-04 -0.24078E-05 1578 0.287E-03 0.121E-02
RMM: 14 -0.165856913827E+04 0.21393E-06 -0.89926E-06 1381 0.174E-03
4888 T= 1461. E= -.14736014E+04 F= -.16585691E+04 E0= -.16585528E+04 EK= 0.54194E+02 SP= 0.13E+03 SK= 0.18E-01
Information: wavefunction orthogonal band 1195 0.8935
Information: wavefunction orthogonal band 1207 0.8994
Information: wavefunction orthogonal band 1208 0.8971
Information: wavefunction orthogonal band 1210 0.8518
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165914827818E+04 -0.57914E+00 -0.11138E+00 2420 0.750E-01 0.507E-01
RMM: 2 -0.165920234258E+04 -0.54064E-01 -0.31513E-01 2933 0.283E-01 0.715E-01
RMM: 3 -0.165936261012E+04 -0.16027E+00 -0.46473E-02 2614 0.120E-01 0.213E+00
RMM: 4 -0.165941671999E+04 -0.54110E-01 -0.33467E-02 2503 0.983E-02 0.232E+00
RMM: 5 -0.165925067050E+04 0.16605E+00 -0.19258E-02 2492 0.776E-02 0.129E+00
RMM: 6 -0.165918271972E+04 0.67951E-01 -0.83408E-03 2483 0.554E-02 0.331E-01
RMM: 7 -0.165918221230E+04 0.50742E-03 -0.35414E-03 2516 0.348E-02 0.268E-01
RMM: 8 -0.165918805378E+04 -0.58415E-02 -0.26441E-03 2539 0.268E-02 0.340E-01
RMM: 9 -0.165918179419E+04 0.62596E-02 -0.17182E-03 2538 0.218E-02 0.181E-01
RMM: 10 -0.165918098182E+04 0.81236E-03 -0.81785E-04 2481 0.175E-02 0.109E-01
RMM: 11 -0.165918073482E+04 0.24700E-03 -0.33683E-04 2442 0.122E-02 0.569E-02
RMM: 12 -0.165918063654E+04 0.98286E-04 -0.83933E-05 2221 0.625E-03 0.237E-02
RMM: 13 -0.165918062888E+04 0.76526E-05 -0.29206E-05 1629 0.302E-03
4889 T= 1471. E= -.14736383E+04 F= -.16591806E+04 E0= -.16591700E+04 EK= 0.54572E+02 SP= 0.13E+03 SK= 0.13E-01
Information: wavefunction orthogonal band 1209 0.8715
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165968586219E+04 -0.50523E+00 -0.10437E+00 2421 0.737E-01 0.550E-01
RMM: 2 -0.165974922520E+04 -0.63363E-01 -0.28011E-01 2909 0.276E-01 0.850E-01
RMM: 3 -0.165984903074E+04 -0.99806E-01 -0.47022E-02 2572 0.121E-01 0.163E+00
RMM: 4 -0.165976308403E+04 0.85947E-01 -0.23657E-02 2479 0.890E-02 0.117E+00
RMM: 5 -0.165979685056E+04 -0.33767E-01 -0.10710E-02 2523 0.591E-02 0.149E+00
RMM: 6 -0.165971858354E+04 0.78267E-01 -0.53669E-03 2529 0.406E-02 0.368E-01
RMM: 7 -0.165971676840E+04 0.18151E-02 -0.33903E-03 2516 0.334E-02 0.280E-01
RMM: 8 -0.165972199804E+04 -0.52296E-02 -0.25770E-03 2577 0.253E-02 0.350E-01
RMM: 9 -0.165971535801E+04 0.66400E-02 -0.18142E-03 2570 0.224E-02 0.186E-01
RMM: 10 -0.165971452453E+04 0.83348E-03 -0.86504E-04 2496 0.183E-02 0.988E-02
RMM: 11 -0.165971435301E+04 0.17152E-03 -0.29497E-04 2413 0.117E-02 0.448E-02
RMM: 12 -0.165971434350E+04 0.95175E-05 -0.88793E-05 2261 0.598E-03
4890 T= 1480. E= -.14736704E+04 F= -.16597143E+04 E0= -.16597105E+04 EK= 0.54901E+02 SP= 0.13E+03 SK= 0.10E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165972120241E+04 -0.68494E-02 -0.11302E+00 2420 0.771E-01 0.597E-01
RMM: 2 -0.165982940916E+04 -0.10821E+00 -0.28866E-01 2879 0.290E-01 0.139E+00
RMM: 3 -0.165987384289E+04 -0.44434E-01 -0.51870E-02 2578 0.128E-01 0.174E+00
RMM: 4 -0.166034787423E+04 -0.47403E+00 -0.56055E-02 2562 0.112E-01 0.339E+00
RMM: 5 -0.165980294787E+04 0.54493E+00 -0.30603E-02 2517 0.952E-02 0.106E+00
RMM: 6 -0.165975353621E+04 0.49412E-01 -0.13132E-02 2496 0.656E-02 0.338E-01
RMM: 7 -0.165975260149E+04 0.93472E-03 -0.51198E-03 2548 0.390E-02 0.279E-01
RMM: 8 -0.165975644281E+04 -0.38413E-02 -0.28453E-03 2532 0.276E-02 0.382E-01
RMM: 9 -0.165975142157E+04 0.50212E-02 -0.16019E-03 2499 0.219E-02 0.189E-01
RMM: 10 -0.165975086354E+04 0.55803E-03 -0.90778E-04 2496 0.180E-02 0.128E-01
RMM: 11 -0.165975047666E+04 0.38688E-03 -0.37568E-04 2433 0.129E-02 0.577E-02
RMM: 12 -0.165975043262E+04 0.44045E-04 -0.11380E-04 2364 0.663E-03 0.320E-02
RMM: 13 -0.165975039681E+04 0.35805E-04 -0.44128E-05 1783 0.362E-03 0.198E-02
RMM: 14 -0.165975038571E+04 0.11105E-04 -0.14552E-05 1395 0.234E-03 0.128E-02
RMM: 15 -0.165975038133E+04 0.43754E-05 -0.66328E-06 1377 0.161E-03
4891 T= 1477. E= -.14736671E+04 F= -.16597504E+04 E0= -.16597524E+04 EK= 0.54786E+02 SP= 0.13E+03 SK= 0.78E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165918826366E+04 0.56212E+00 -0.13131E+00 2420 0.815E-01 0.583E-01
RMM: 2 -0.165937569435E+04 -0.18743E+00 -0.35283E-01 2890 0.318E-01 0.206E+00
RMM: 3 -0.165927299144E+04 0.10270E+00 -0.55102E-02 2593 0.134E-01 0.125E+00
RMM: 4 -0.165930232574E+04 -0.29334E-01 -0.32228E-02 2624 0.914E-02 0.109E+00
RMM: 5 -0.165929588288E+04 0.64429E-02 -0.13197E-02 2517 0.603E-02 0.118E+00
RMM: 6 -0.165922778921E+04 0.68094E-01 -0.70003E-03 2498 0.456E-02 0.468E-01
RMM: 7 -0.165922580251E+04 0.19867E-02 -0.48083E-03 2557 0.374E-02 0.277E-01
RMM: 8 -0.165922700793E+04 -0.12054E-02 -0.21093E-03 2480 0.271E-02 0.241E-01
RMM: 9 -0.165922713686E+04 -0.12893E-03 -0.16811E-03 2546 0.211E-02 0.220E-01
RMM: 10 -0.165922399491E+04 0.31419E-02 -0.84687E-04 2491 0.178E-02 0.808E-02
RMM: 11 -0.165922388409E+04 0.11083E-03 -0.27463E-04 2426 0.108E-02 0.528E-02
RMM: 12 -0.165922380805E+04 0.76041E-04 -0.81861E-05 2195 0.586E-03 0.279E-02
RMM: 13 -0.165922378487E+04 0.23177E-04 -0.31081E-05 1634 0.315E-03 0.148E-02
RMM: 14 -0.165922377998E+04 0.48886E-05 -0.10915E-05 1381 0.203E-03
4892 T= 1460. E= -.14736441E+04 F= -.16592238E+04 E0= -.16592296E+04 EK= 0.54150E+02 SP= 0.13E+03 SK= 0.50E-02
Information: wavefunction orthogonal band 1209 0.8699
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165834040188E+04 0.88338E+00 -0.13373E+00 2421 0.825E-01 0.556E-01
RMM: 2 -0.165842350295E+04 -0.83101E-01 -0.35491E-01 2896 0.319E-01 0.107E+00
RMM: 3 -0.165848107407E+04 -0.57571E-01 -0.52238E-02 2642 0.129E-01 0.171E+00
RMM: 4 -0.165858725774E+04 -0.10618E+00 -0.33096E-02 2514 0.974E-02 0.203E+00
RMM: 5 -0.165842516680E+04 0.16209E+00 -0.16685E-02 2487 0.726E-02 0.103E+00
RMM: 6 -0.165837974309E+04 0.45424E-01 -0.77435E-03 2492 0.515E-02 0.308E-01
RMM: 7 -0.165838168295E+04 -0.19399E-02 -0.35121E-03 2493 0.348E-02 0.356E-01
RMM: 8 -0.165838332827E+04 -0.16453E-02 -0.29328E-03 2548 0.287E-02 0.324E-01
RMM: 9 -0.165837919029E+04 0.41380E-02 -0.20911E-03 2564 0.235E-02 0.183E-01
RMM: 10 -0.165837796831E+04 0.12220E-02 -0.94935E-04 2504 0.177E-02 0.113E-01
RMM: 11 -0.165837755169E+04 0.41662E-03 -0.33210E-04 2427 0.119E-02 0.516E-02
RMM: 12 -0.165837747056E+04 0.81130E-04 -0.85269E-05 2236 0.616E-03 0.212E-02
RMM: 13 -0.165837746414E+04 0.64204E-05 -0.27915E-05 1615 0.300E-03
4893 T= 1435. E= -.14736135E+04 F= -.16583775E+04 E0= -.16583856E+04 EK= 0.53239E+02 SP= 0.13E+03 SK= 0.17E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165750256307E+04 0.87491E+00 -0.13262E+00 2420 0.811E-01 0.567E-01
RMM: 2 -0.165756370570E+04 -0.61143E-01 -0.36900E-01 2919 0.318E-01 0.766E-01
RMM: 3 -0.165776315006E+04 -0.19944E+00 -0.56310E-02 2620 0.132E-01 0.241E+00
RMM: 4 -0.165768544385E+04 0.77706E-01 -0.37380E-02 2508 0.104E-01 0.156E+00
RMM: 5 -0.165765748370E+04 0.27960E-01 -0.18994E-02 2504 0.756E-02 0.170E+00
RMM: 6 -0.165754296525E+04 0.11452E+00 -0.10287E-02 2498 0.583E-02 0.345E-01
RMM: 7 -0.165754543319E+04 -0.24679E-02 -0.49403E-03 2520 0.402E-02 0.296E-01
RMM: 8 -0.165754926397E+04 -0.38308E-02 -0.34212E-03 2549 0.299E-02 0.382E-01
RMM: 9 -0.165754250568E+04 0.67583E-02 -0.19251E-03 2518 0.239E-02 0.168E-01
RMM: 10 -0.165754186415E+04 0.64152E-03 -0.93681E-04 2498 0.181E-02 0.123E-01
RMM: 11 -0.165754146181E+04 0.40234E-03 -0.34507E-04 2416 0.127E-02 0.490E-02
RMM: 12 -0.165754142623E+04 0.35586E-04 -0.10433E-04 2306 0.635E-03 0.257E-02
RMM: 13 -0.165754140997E+04 0.16255E-04 -0.33189E-05 1658 0.328E-03 0.143E-02
RMM: 14 -0.165754141083E+04 -0.85655E-06 -0.12243E-05 1395 0.200E-03
4894 T= 1412. E= -.14735938E+04 F= -.16575414E+04 E0= -.16575510E+04 EK= 0.52386E+02 SP= 0.13E+03 SK= 0.61E-06
Information: wavefunction orthogonal band 1204 0.8989
Information: wavefunction orthogonal band 1210 0.8914
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165692101667E+04 0.62039E+00 -0.13498E+00 2421 0.810E-01 0.539E-01
RMM: 2 -0.165699072030E+04 -0.69704E-01 -0.38480E-01 2944 0.319E-01 0.856E-01
RMM: 3 -0.165707155076E+04 -0.80830E-01 -0.53370E-02 2575 0.131E-01 0.149E+00
RMM: 4 -0.165699400189E+04 0.77549E-01 -0.18366E-02 2558 0.786E-02 0.815E-01
RMM: 5 -0.165699075242E+04 0.32495E-02 -0.77644E-03 2667 0.463E-02 0.962E-01
RMM: 6 -0.165696664254E+04 0.24110E-01 -0.58234E-03 2499 0.407E-02 0.388E-01
RMM: 7 -0.165696414265E+04 0.24999E-02 -0.31767E-03 2493 0.317E-02 0.316E-01
RMM: 8 -0.165696260516E+04 0.15375E-02 -0.14336E-03 2457 0.238E-02 0.191E-01
RMM: 9 -0.165696666544E+04 -0.40603E-02 -0.19174E-03 2636 0.216E-02 0.320E-01
RMM: 10 -0.165696145572E+04 0.52097E-02 -0.12668E-03 2588 0.195E-02 0.105E-01
RMM: 11 -0.165696117143E+04 0.28429E-03 -0.32359E-04 2422 0.118E-02 0.457E-02
RMM: 12 -0.165696113308E+04 0.38352E-04 -0.74978E-05 2121 0.573E-03 0.245E-02
RMM: 13 -0.165696111433E+04 0.18751E-04 -0.30893E-05 1640 0.285E-03 0.146E-02
RMM: 14 -0.165696110793E+04 0.64027E-05 -0.76196E-06 1380 0.170E-03
4895 T= 1398. E= -.14735736E+04 F= -.16569611E+04 E0= -.16569716E+04 EK= 0.51864E+02 SP= 0.13E+03 SK= 0.28E-02
Information: wavefunction orthogonal band 1207 0.8903
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165680326386E+04 0.15785E+00 -0.14043E+00 2421 0.831E-01 0.553E-01
RMM: 2 -0.165684329137E+04 -0.40028E-01 -0.39215E-01 2949 0.322E-01 0.376E-01
RMM: 3 -0.165750512143E+04 -0.66183E+00 -0.75102E-02 2562 0.148E-01 0.383E+00
RMM: 4 -0.165692931926E+04 0.57580E+00 -0.32794E-02 2447 0.107E-01 0.126E+00
RMM: 5 -0.165686114727E+04 0.68172E-01 -0.12821E-02 2585 0.645E-02 0.805E-01
RMM: 6 -0.165685161404E+04 0.95332E-02 -0.73814E-03 2496 0.468E-02 0.479E-01
RMM: 7 -0.165684604844E+04 0.55656E-02 -0.31335E-03 2471 0.338E-02 0.275E-01
RMM: 8 -0.165684579800E+04 0.25044E-03 -0.17286E-03 2471 0.249E-02 0.225E-01
RMM: 9 -0.165684845665E+04 -0.26587E-02 -0.18040E-03 2603 0.217E-02 0.253E-01
RMM: 10 -0.165684579060E+04 0.26661E-02 -0.16197E-03 2627 0.191E-02 0.172E-01
RMM: 11 -0.165684426137E+04 0.15292E-02 -0.54375E-04 2481 0.140E-02 0.485E-02
RMM: 12 -0.165684422059E+04 0.40775E-04 -0.11596E-04 2262 0.700E-03 0.258E-02
RMM: 13 -0.165684421594E+04 0.46568E-05 -0.40827E-05 1714 0.346E-03
4896 T= 1399. E= -.14735610E+04 F= -.16568442E+04 E0= -.16568542E+04 EK= 0.51886E+02 SP= 0.13E+03 SK= 0.12E-01
Information: wavefunction orthogonal band 1200 0.8915
Information: wavefunction orthogonal band 1206 0.8966
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165726427748E+04 -0.42006E+00 -0.13261E+00 2422 0.809E-01 0.574E-01
RMM: 2 -0.165730387827E+04 -0.39601E-01 -0.36003E-01 2946 0.310E-01 0.477E-01
RMM: 3 -0.165786105947E+04 -0.55718E+00 -0.76776E-02 2561 0.150E-01 0.389E+00
RMM: 4 -0.165743803574E+04 0.42302E+00 -0.35050E-02 2482 0.108E-01 0.173E+00
RMM: 5 -0.165734059655E+04 0.97439E-01 -0.15313E-02 2537 0.704E-02 0.848E-01
RMM: 6 -0.165731396385E+04 0.26633E-01 -0.94450E-03 2571 0.500E-02 0.497E-01
RMM: 7 -0.165730399937E+04 0.99645E-02 -0.43521E-03 2482 0.377E-02 0.285E-01
RMM: 8 -0.165730220559E+04 0.17938E-02 -0.12142E-03 2430 0.232E-02 0.151E-01
RMM: 9 -0.165730948088E+04 -0.72753E-02 -0.21652E-03 2655 0.223E-02 0.343E-01
RMM: 10 -0.165730210427E+04 0.73766E-02 -0.15976E-03 2627 0.203E-02 0.118E-01
RMM: 11 -0.165730187499E+04 0.22928E-03 -0.40739E-04 2427 0.132E-02 0.569E-02
RMM: 12 -0.165730182962E+04 0.45369E-04 -0.10899E-04 2279 0.681E-03 0.330E-02
RMM: 13 -0.165730179458E+04 0.35037E-04 -0.44183E-05 1767 0.345E-03 0.172E-02
RMM: 14 -0.165730178742E+04 0.71626E-05 -0.10055E-05 1379 0.196E-03
4897 T= 1416. E= -.14735739E+04 F= -.16573018E+04 E0= -.16573107E+04 EK= 0.52544E+02 SP= 0.13E+03 SK= 0.26E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165811820805E+04 -0.81641E+00 -0.13171E+00 2423 0.791E-01 0.584E-01
RMM: 2 -0.165817945049E+04 -0.61242E-01 -0.37923E-01 2944 0.311E-01 0.797E-01
RMM: 3 -0.165841134139E+04 -0.23189E+00 -0.57585E-02 2596 0.134E-01 0.256E+00
RMM: 4 -0.165841366816E+04 -0.23268E-02 -0.39463E-02 2478 0.110E-01 0.257E+00
RMM: 5 -0.165819197813E+04 0.22169E+00 -0.17231E-02 2491 0.769E-02 0.733E-01
RMM: 6 -0.165816352274E+04 0.28455E-01 -0.80071E-03 2508 0.508E-02 0.364E-01
RMM: 7 -0.165816049078E+04 0.30320E-02 -0.42443E-03 2494 0.371E-02 0.309E-01
RMM: 8 -0.165815809112E+04 0.23997E-02 -0.13211E-03 2423 0.239E-02 0.157E-01
RMM: 9 -0.165816491539E+04 -0.68243E-02 -0.22040E-03 2652 0.220E-02 0.354E-01
RMM: 10 -0.165815807651E+04 0.68389E-02 -0.15177E-03 2623 0.195E-02 0.105E-01
RMM: 11 -0.165815775336E+04 0.32314E-03 -0.33660E-04 2406 0.122E-02 0.551E-02
RMM: 12 -0.165815770852E+04 0.44849E-04 -0.10524E-04 2286 0.641E-03 0.301E-02
RMM: 13 -0.165815768049E+04 0.28027E-04 -0.41405E-05 1755 0.349E-03 0.184E-02
RMM: 14 -0.165815767264E+04 0.78468E-05 -0.11634E-05 1402 0.208E-03
4898 T= 1446. E= -.14736072E+04 F= -.16581577E+04 E0= -.16581657E+04 EK= 0.53658E+02 SP= 0.13E+03 SK= 0.39E-01
Information: wavefunction orthogonal band 1204 0.8931
Information: wavefunction orthogonal band 1209 0.8759
Information: wavefunction orthogonal band 1210 0.8819
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165894241279E+04 -0.78473E+00 -0.13586E+00 2421 0.816E-01 0.610E-01
RMM: 2 -0.165899185708E+04 -0.49444E-01 -0.37852E-01 2936 0.316E-01 0.598E-01
RMM: 3 -0.165951938040E+04 -0.52752E+00 -0.71410E-02 2591 0.144E-01 0.378E+00
RMM: 4 -0.165906145101E+04 0.45793E+00 -0.37387E-02 2457 0.114E-01 0.139E+00
RMM: 5 -0.165906546985E+04 -0.40188E-02 -0.17182E-02 2492 0.761E-02 0.125E+00
RMM: 6 -0.165898576324E+04 0.79707E-01 -0.79243E-03 2518 0.483E-02 0.324E-01
RMM: 7 -0.165898401804E+04 0.17452E-02 -0.34304E-03 2485 0.351E-02 0.271E-01
RMM: 8 -0.165898300503E+04 0.10130E-02 -0.16670E-03 2486 0.238E-02 0.190E-01
RMM: 9 -0.165898664782E+04 -0.36428E-02 -0.18057E-03 2609 0.207E-02 0.332E-01
RMM: 10 -0.165898273230E+04 0.39155E-02 -0.14110E-03 2613 0.196E-02 0.183E-01
RMM: 11 -0.165898188216E+04 0.85014E-03 -0.53926E-04 2478 0.148E-02 0.706E-02
RMM: 12 -0.165898177846E+04 0.10370E-03 -0.14302E-04 2306 0.805E-03 0.300E-02
RMM: 13 -0.165898177020E+04 0.82527E-05 -0.44381E-05 1741 0.387E-03
4899 T= 1477. E= -.14736399E+04 F= -.16589818E+04 E0= -.16589898E+04 EK= 0.54793E+02 SP= 0.13E+03 SK= 0.48E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165937167106E+04 -0.38989E+00 -0.14616E+00 2423 0.860E-01 0.637E-01
RMM: 2 -0.165944777368E+04 -0.76103E-01 -0.38873E-01 2928 0.326E-01 0.979E-01
RMM: 3 -0.165968998069E+04 -0.24221E+00 -0.65499E-02 2598 0.141E-01 0.282E+00
RMM: 4 -0.165973045034E+04 -0.40470E-01 -0.47220E-02 2494 0.118E-01 0.242E+00
RMM: 5 -0.165947092187E+04 0.25953E+00 -0.21843E-02 2483 0.835E-02 0.998E-01
RMM: 6 -0.165941498997E+04 0.55932E-01 -0.10314E-02 2498 0.572E-02 0.357E-01
RMM: 7 -0.165941559017E+04 -0.60021E-03 -0.44688E-03 2535 0.377E-02 0.342E-01
RMM: 8 -0.165941554656E+04 0.43611E-04 -0.25458E-03 2499 0.285E-02 0.323E-01
RMM: 9 -0.165941551287E+04 0.33689E-04 -0.23002E-03 2601 0.236E-02 0.261E-01
RMM: 10 -0.165941271904E+04 0.27938E-02 -0.14787E-03 2551 0.212E-02 0.165E-01
RMM: 11 -0.165941201024E+04 0.70880E-03 -0.48330E-04 2436 0.147E-02 0.703E-02
RMM: 12 -0.165941191827E+04 0.91971E-04 -0.13973E-04 2317 0.803E-03 0.331E-02
RMM: 13 -0.165941190072E+04 0.17549E-04 -0.54240E-05 1871 0.410E-03 0.250E-02
RMM: 14 -0.165941188742E+04 0.13297E-04 -0.17974E-05 1474 0.252E-03 0.140E-02
RMM: 15 -0.165941188374E+04 0.36838E-05 -0.78440E-06 1381 0.174E-03
4900 T= 1498. E= -.14736556E+04 F= -.16594119E+04 E0= -.16594202E+04 EK= 0.55579E+02 SP= 0.13E+03 SK= 0.51E-01
Information: wavefunction orthogonal band 1205 0.8820
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165928004723E+04 0.13184E+00 -0.14810E+00 2420 0.867E-01 0.624E-01
RMM: 2 -0.165936170884E+04 -0.81662E-01 -0.39964E-01 2927 0.331E-01 0.123E+00
RMM: 3 -0.165954030245E+04 -0.17859E+00 -0.62808E-02 2593 0.142E-01 0.248E+00
RMM: 4 -0.165943153539E+04 0.10877E+00 -0.38211E-02 2603 0.100E-01 0.136E+00
RMM: 5 -0.165940462007E+04 0.26915E-01 -0.17175E-02 2497 0.722E-02 0.121E+00
RMM: 6 -0.165932696514E+04 0.77655E-01 -0.85209E-03 2502 0.496E-02 0.394E-01
RMM: 7 -0.165932358599E+04 0.33791E-02 -0.45422E-03 2546 0.374E-02 0.297E-01
RMM: 8 -0.165932436944E+04 -0.78345E-03 -0.19072E-03 2474 0.258E-02 0.287E-01
RMM: 9 -0.165932532710E+04 -0.95766E-03 -0.19343E-03 2598 0.219E-02 0.289E-01
RMM: 10 -0.165932205242E+04 0.32747E-02 -0.15190E-03 2575 0.217E-02 0.154E-01
RMM: 11 -0.165932146079E+04 0.59162E-03 -0.47923E-04 2441 0.147E-02 0.555E-02
RMM: 12 -0.165932145784E+04 0.29545E-05 -0.15032E-04 2322 0.783E-03 0.482E-02
RMM: 13 -0.165932137066E+04 0.87177E-04 -0.53052E-05 1965 0.440E-03 0.225E-02
RMM: 14 -0.165932136260E+04 0.80670E-05 -0.17080E-05 1453 0.258E-03
4901 T= 1506. E= -.14736580E+04 F= -.16593214E+04 E0= -.16593278E+04 EK= 0.55863E+02 SP= 0.13E+03 SK= 0.51E-01
Information: wavefunction orthogonal band 1203 0.8858
Information: wavefunction orthogonal band 1208 0.8965
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165867966964E+04 0.64170E+00 -0.14251E+00 2421 0.858E-01 0.614E-01
RMM: 2 -0.165876484677E+04 -0.85177E-01 -0.37571E-01 2905 0.326E-01 0.117E+00
RMM: 3 -0.165890825705E+04 -0.14341E+00 -0.59773E-02 2605 0.137E-01 0.235E+00
RMM: 4 -0.165883171604E+04 0.76541E-01 -0.30182E-02 2548 0.944E-02 0.120E+00
RMM: 5 -0.165877090871E+04 0.60807E-01 -0.12872E-02 2507 0.617E-02 0.112E+00
RMM: 6 -0.165872139728E+04 0.49511E-01 -0.77790E-03 2494 0.489E-02 0.374E-01
RMM: 7 -0.165872126089E+04 0.13639E-03 -0.39875E-03 2541 0.353E-02 0.289E-01
RMM: 8 -0.165872053793E+04 0.72296E-03 -0.16077E-03 2465 0.239E-02 0.203E-01
RMM: 9 -0.165872381971E+04 -0.32818E-02 -0.19260E-03 2620 0.215E-02 0.293E-01
RMM: 10 -0.165871968704E+04 0.41327E-02 -0.14123E-03 2598 0.200E-02 0.144E-01
RMM: 11 -0.165871896678E+04 0.72026E-03 -0.41263E-04 2430 0.135E-02 0.481E-02
RMM: 12 -0.165871893015E+04 0.36636E-04 -0.10370E-04 2267 0.681E-03 0.265E-02
RMM: 13 -0.165871892161E+04 0.85408E-05 -0.37778E-05 1694 0.344E-03
4902 T= 1500. E= -.14736425E+04 F= -.16587189E+04 E0= -.16587217E+04 EK= 0.55647E+02 SP= 0.13E+03 SK= 0.50E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165773472619E+04 0.98420E+00 -0.15063E+00 2420 0.878E-01 0.611E-01
RMM: 2 -0.165781311423E+04 -0.78388E-01 -0.41213E-01 2914 0.335E-01 0.101E+00
RMM: 3 -0.165799159360E+04 -0.17848E+00 -0.61261E-02 2606 0.139E-01 0.249E+00
RMM: 4 -0.165786848272E+04 0.12311E+00 -0.40228E-02 2499 0.109E-01 0.149E+00
RMM: 5 -0.165778594529E+04 0.82537E-01 -0.15204E-02 2455 0.766E-02 0.522E-01
RMM: 6 -0.165781474907E+04 -0.28804E-01 -0.72798E-03 2620 0.410E-02 0.780E-01
RMM: 7 -0.165778060690E+04 0.34142E-01 -0.53332E-03 2536 0.380E-02 0.308E-01
RMM: 8 -0.165777917549E+04 0.14314E-02 -0.19079E-03 2454 0.280E-02 0.206E-01
RMM: 9 -0.165778329162E+04 -0.41161E-02 -0.20897E-03 2587 0.221E-02 0.300E-01
RMM: 10 -0.165777803462E+04 0.52570E-02 -0.15182E-03 2582 0.207E-02 0.125E-01
RMM: 11 -0.165777749224E+04 0.54238E-03 -0.40740E-04 2433 0.134E-02 0.558E-02
RMM: 12 -0.165777746608E+04 0.26167E-04 -0.12902E-04 2314 0.717E-03 0.341E-02
RMM: 13 -0.165777743879E+04 0.27284E-04 -0.46472E-05 1792 0.373E-03 0.194E-02
RMM: 14 -0.165777742632E+04 0.12471E-04 -0.13519E-05 1427 0.219E-03 0.110E-02
RMM: 15 -0.165777742410E+04 0.22253E-05 -0.58364E-06 1365 0.145E-03
4903 T= 1485. E= -.14736202E+04 F= -.16577774E+04 E0= -.16577785E+04 EK= 0.55097E+02 SP= 0.13E+03 SK= 0.52E-01
Information: wavefunction orthogonal band 1209 0.8878
Information: wavefunction orthogonal band 1210 0.8759
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165677658088E+04 0.10008E+01 -0.15269E+00 2423 0.884E-01 0.579E-01
RMM: 2 -0.165682012556E+04 -0.43545E-01 -0.41488E-01 2934 0.333E-01 0.391E-01
RMM: 3 -0.165738247717E+04 -0.56235E+00 -0.81145E-02 2581 0.151E-01 0.326E+00
RMM: 4 -0.165693115662E+04 0.45132E+00 -0.36519E-02 2464 0.110E-01 0.187E+00
RMM: 5 -0.165692950824E+04 0.16484E-02 -0.21017E-02 2535 0.800E-02 0.139E+00
RMM: 6 -0.165682756455E+04 0.10194E+00 -0.11465E-02 2524 0.563E-02 0.446E-01
RMM: 7 -0.165682276045E+04 0.48041E-02 -0.56162E-03 2510 0.421E-02 0.311E-01
RMM: 8 -0.165682061987E+04 0.21406E-02 -0.18763E-03 2454 0.268E-02 0.202E-01
RMM: 9 -0.165682301448E+04 -0.23946E-02 -0.15742E-03 2526 0.223E-02 0.273E-01
RMM: 10 -0.165682200645E+04 0.10080E-02 -0.17351E-03 2641 0.205E-02 0.239E-01
RMM: 11 -0.165681965609E+04 0.23504E-02 -0.71208E-04 2482 0.164E-02 0.609E-02
RMM: 12 -0.165681965796E+04 -0.18640E-05 -0.19934E-04 2330 0.876E-03 0.446E-02
RMM: 13 -0.165681957919E+04 0.78765E-04 -0.63010E-05 2000 0.453E-03 0.194E-02
RMM: 14 -0.165681956717E+04 0.12025E-04 -0.14830E-05 1427 0.234E-03 0.103E-02
RMM: 15 -0.165681956625E+04 0.91776E-06 -0.59232E-06 1361 0.146E-03
4904 T= 1470. E= -.14735959E+04 F= -.16568196E+04 E0= -.16568225E+04 EK= 0.54542E+02 SP= 0.13E+03 SK= 0.58E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165613088311E+04 0.68868E+00 -0.14556E+00 2422 0.857E-01 0.570E-01
RMM: 2 -0.165618266677E+04 -0.51784E-01 -0.41066E-01 2940 0.324E-01 0.629E-01
RMM: 3 -0.165651708630E+04 -0.33442E+00 -0.62272E-02 2619 0.140E-01 0.303E+00
RMM: 4 -0.165624337663E+04 0.27371E+00 -0.23793E-02 2472 0.933E-02 0.113E+00
RMM: 5 -0.165618782157E+04 0.55555E-01 -0.94242E-03 2546 0.568E-02 0.608E-01
RMM: 6 -0.165618081039E+04 0.70112E-02 -0.61606E-03 2506 0.435E-02 0.413E-01
RMM: 7 -0.165617843613E+04 0.23743E-02 -0.39019E-03 2536 0.324E-02 0.305E-01
RMM: 8 -0.165617470421E+04 0.37319E-02 -0.18959E-03 2496 0.243E-02 0.190E-01
RMM: 9 -0.165617832359E+04 -0.36194E-02 -0.20159E-03 2612 0.230E-02 0.317E-01
RMM: 10 -0.165617462164E+04 0.37019E-02 -0.13211E-03 2575 0.187E-02 0.151E-01
RMM: 11 -0.165617357069E+04 0.10510E-02 -0.40310E-04 2435 0.129E-02 0.495E-02
RMM: 12 -0.165617352214E+04 0.48543E-04 -0.10540E-04 2283 0.663E-03 0.205E-02
RMM: 13 -0.165617351699E+04 0.51509E-05 -0.30119E-05 1612 0.307E-03
4905 T= 1464. E= -.14735860E+04 F= -.16561735E+04 E0= -.16561802E+04 EK= 0.54308E+02 SP= 0.13E+03 SK= 0.67E-01
Information: wavefunction orthogonal band 1206 0.8707
Information: wavefunction orthogonal band 1207 0.8871
Information: wavefunction orthogonal band 1208 0.8981
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165595907613E+04 0.21445E+00 -0.13023E+00 2422 0.817E-01 0.562E-01
RMM: 2 -0.165599392748E+04 -0.34851E-01 -0.36102E-01 2940 0.306E-01 0.359E-01
RMM: 3 -0.165647937953E+04 -0.48545E+00 -0.72338E-02 2553 0.150E-01 0.380E+00
RMM: 4 -0.165606622688E+04 0.41315E+00 -0.30770E-02 2482 0.103E-01 0.104E+00
RMM: 5 -0.165604628444E+04 0.19942E-01 -0.14265E-02 2552 0.680E-02 0.982E-01
RMM: 6 -0.165600297217E+04 0.43312E-01 -0.64609E-03 2518 0.428E-02 0.392E-01
RMM: 7 -0.165599836391E+04 0.46083E-02 -0.35865E-03 2503 0.349E-02 0.274E-01
RMM: 8 -0.165600110178E+04 -0.27379E-02 -0.21471E-03 2529 0.253E-02 0.306E-01
RMM: 9 -0.165599794087E+04 0.31609E-02 -0.15564E-03 2542 0.205E-02 0.203E-01
RMM: 10 -0.165599691681E+04 0.10241E-02 -0.10619E-03 2548 0.183E-02 0.137E-01
RMM: 11 -0.165599638867E+04 0.52814E-03 -0.40631E-04 2457 0.131E-02 0.593E-02
RMM: 12 -0.165599631021E+04 0.78468E-04 -0.10720E-04 2274 0.700E-03 0.252E-02
RMM: 13 -0.165599630497E+04 0.52400E-05 -0.35688E-05 1675 0.332E-03
4906 T= 1471. E= -.14735839E+04 F= -.16559963E+04 E0= -.16560057E+04 EK= 0.54568E+02 SP= 0.13E+03 SK= 0.76E-01
Information: wavefunction orthogonal band 1209 0.8876
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165627494243E+04 -0.27863E+00 -0.12791E+00 2421 0.811E-01 0.574E-01
RMM: 2 -0.165631157992E+04 -0.36637E-01 -0.34778E-01 2931 0.304E-01 0.401E-01
RMM: 3 -0.165705445940E+04 -0.74288E+00 -0.77489E-02 2612 0.147E-01 0.447E+00
RMM: 4 -0.165635095261E+04 0.70351E+00 -0.36016E-02 2454 0.113E-01 0.915E-01
RMM: 5 -0.165631959531E+04 0.31357E-01 -0.13863E-02 2515 0.711E-02 0.438E-01
RMM: 6 -0.165635822140E+04 -0.38626E-01 -0.82539E-03 2601 0.431E-02 0.953E-01
RMM: 7 -0.165631348055E+04 0.44741E-01 -0.49921E-03 2519 0.386E-02 0.305E-01
RMM: 8 -0.165631434573E+04 -0.86518E-03 -0.23423E-03 2493 0.272E-02 0.276E-01
RMM: 9 -0.165631301880E+04 0.13269E-02 -0.16694E-03 2538 0.212E-02 0.240E-01
RMM: 10 -0.165631111854E+04 0.19003E-02 -0.10467E-03 2522 0.191E-02 0.137E-01
RMM: 11 -0.165631074377E+04 0.37477E-03 -0.37338E-04 2422 0.132E-02 0.504E-02
RMM: 12 -0.165631070016E+04 0.43606E-04 -0.10639E-04 2280 0.679E-03 0.271E-02
RMM: 13 -0.165631068752E+04 0.12643E-04 -0.38036E-05 1692 0.346E-03 0.169E-02
RMM: 14 -0.165631068151E+04 0.60112E-05 -0.12186E-05 1390 0.203E-03
4907 T= 1492. E= -.14735867E+04 F= -.16563107E+04 E0= -.16563207E+04 EK= 0.55345E+02 SP= 0.13E+03 SK= 0.82E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165703259537E+04 -0.72191E+00 -0.13564E+00 2421 0.826E-01 0.588E-01
RMM: 2 -0.165708676308E+04 -0.54168E-01 -0.37327E-01 2927 0.315E-01 0.709E-01
RMM: 3 -0.165733256356E+04 -0.24580E+00 -0.61825E-02 2571 0.139E-01 0.233E+00
RMM: 4 -0.165737170943E+04 -0.39146E-01 -0.37527E-02 2516 0.105E-01 0.290E+00
RMM: 5 -0.165708752367E+04 0.28419E+00 -0.14988E-02 2480 0.742E-02 0.583E-01
RMM: 6 -0.165707991379E+04 0.76099E-02 -0.87472E-03 2535 0.521E-02 0.448E-01
RMM: 7 -0.165707295616E+04 0.69576E-02 -0.38186E-03 2472 0.367E-02 0.304E-01
RMM: 8 -0.165707409746E+04 -0.11413E-02 -0.20906E-03 2491 0.273E-02 0.231E-01
RMM: 9 -0.165707596155E+04 -0.18641E-02 -0.23413E-03 2613 0.235E-02 0.307E-01
RMM: 10 -0.165707157765E+04 0.43839E-02 -0.15690E-03 2572 0.217E-02 0.126E-01
RMM: 11 -0.165707104461E+04 0.53304E-03 -0.45763E-04 2445 0.135E-02 0.522E-02
RMM: 12 -0.165707096797E+04 0.76636E-04 -0.10508E-04 2230 0.692E-03 0.267E-02
RMM: 13 -0.165707095758E+04 0.10395E-04 -0.39257E-05 1681 0.332E-03 0.149E-02
RMM: 14 -0.165707095699E+04 0.59236E-06 -0.11480E-05 1394 0.202E-03
4908 T= 1525. E= -.14735991E+04 F= -.16570710E+04 E0= -.16570804E+04 EK= 0.56574E+02 SP= 0.13E+03 SK= 0.79E-01
Information: wavefunction orthogonal band 1197 0.8958
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165814900921E+04 -0.10781E+01 -0.13881E+00 2421 0.833E-01 0.614E-01
RMM: 2 -0.165830504090E+04 -0.15603E+00 -0.38780E-01 2921 0.321E-01 0.180E+00
RMM: 3 -0.165825234159E+04 0.52699E-01 -0.57235E-02 2585 0.136E-01 0.139E+00
RMM: 4 -0.165841525849E+04 -0.16292E+00 -0.40096E-02 2614 0.972E-02 0.169E+00
RMM: 5 -0.165825807162E+04 0.15719E+00 -0.19679E-02 2496 0.741E-02 0.133E+00
RMM: 6 -0.165819132150E+04 0.66750E-01 -0.11817E-02 2529 0.595E-02 0.378E-01
RMM: 7 -0.165819334955E+04 -0.20280E-02 -0.62425E-03 2553 0.414E-02 0.347E-01
RMM: 8 -0.165819648252E+04 -0.31330E-02 -0.38944E-03 2549 0.329E-02 0.365E-01
RMM: 9 -0.165819013413E+04 0.63484E-02 -0.25578E-03 2553 0.261E-02 0.204E-01
RMM: 10 -0.165818855461E+04 0.15795E-02 -0.10888E-03 2475 0.205E-02 0.115E-01
RMM: 11 -0.165818830618E+04 0.24844E-03 -0.34337E-04 2412 0.124E-02 0.557E-02
RMM: 12 -0.165818825277E+04 0.53405E-04 -0.10527E-04 2272 0.681E-03 0.336E-02
RMM: 13 -0.165818822876E+04 0.24015E-04 -0.40655E-05 1718 0.372E-03 0.181E-02
RMM: 14 -0.165818821856E+04 0.10194E-04 -0.14646E-05 1410 0.232E-03 0.106E-02
RMM: 15 -0.165818821649E+04 0.20706E-05 -0.61395E-06 1377 0.151E-03
4909 T= 1567. E= -.14736227E+04 F= -.16581882E+04 E0= -.16581966E+04 EK= 0.58137E+02 SP= 0.13E+03 SK= 0.66E-01
Information: wavefunction orthogonal band 1210 0.8743
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165937581015E+04 -0.11876E+01 -0.13943E+00 2423 0.826E-01 0.614E-01
RMM: 2 -0.165944286022E+04 -0.67050E-01 -0.40597E-01 2954 0.321E-01 0.847E-01
RMM: 3 -0.165969144088E+04 -0.24858E+00 -0.62518E-02 2592 0.139E-01 0.266E+00
RMM: 4 -0.165956834406E+04 0.12310E+00 -0.35721E-02 2500 0.105E-01 0.153E+00
RMM: 5 -0.165946805300E+04 0.10029E+00 -0.14115E-02 2494 0.697E-02 0.105E+00
RMM: 6 -0.165942126680E+04 0.46786E-01 -0.88553E-03 2494 0.524E-02 0.395E-01
RMM: 7 -0.165942003106E+04 0.12357E-02 -0.41777E-03 2528 0.367E-02 0.292E-01
RMM: 8 -0.165942171059E+04 -0.16795E-02 -0.23896E-03 2539 0.260E-02 0.294E-01
RMM: 9 -0.165942022722E+04 0.14834E-02 -0.18156E-03 2563 0.219E-02 0.249E-01
RMM: 10 -0.165941790898E+04 0.23182E-02 -0.11865E-03 2533 0.198E-02 0.128E-01
RMM: 11 -0.165941754462E+04 0.36436E-03 -0.41063E-04 2428 0.134E-02 0.634E-02
RMM: 12 -0.165941746635E+04 0.78262E-04 -0.12029E-04 2310 0.718E-03 0.366E-02
RMM: 13 -0.165941742855E+04 0.37806E-04 -0.45083E-05 1790 0.390E-03 0.193E-02
RMM: 14 -0.165941741652E+04 0.12024E-04 -0.15449E-05 1404 0.241E-03 0.109E-02
RMM: 15 -0.165941741438E+04 0.21478E-05 -0.60483E-06 1376 0.151E-03
4910 T= 1610. E= -.14736610E+04 F= -.16594174E+04 E0= -.16594243E+04 EK= 0.59745E+02 SP= 0.13E+03 SK= 0.43E-01
Information: wavefunction orthogonal band 1207 0.8973
Information: wavefunction orthogonal band 1208 0.8921
Information: wavefunction orthogonal band 1209 0.8940
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166027694756E+04 -0.85953E+00 -0.13677E+00 2422 0.824E-01 0.618E-01
RMM: 2 -0.166033084657E+04 -0.53899E-01 -0.38458E-01 2939 0.318E-01 0.751E-01
RMM: 3 -0.166069398140E+04 -0.36313E+00 -0.66750E-02 2593 0.143E-01 0.333E+00
RMM: 4 -0.166034165972E+04 0.35232E+00 -0.25603E-02 2467 0.992E-02 0.728E-01
RMM: 5 -0.166034591390E+04 -0.42542E-02 -0.10295E-02 2624 0.581E-02 0.747E-01
RMM: 6 -0.166032584995E+04 0.20064E-01 -0.52562E-03 2488 0.386E-02 0.509E-01
RMM: 7 -0.166031793475E+04 0.79152E-02 -0.27306E-03 2482 0.321E-02 0.243E-01
RMM: 8 -0.166031784934E+04 0.85413E-04 -0.15559E-03 2480 0.239E-02 0.192E-01
RMM: 9 -0.166031748634E+04 0.36300E-03 -0.99645E-04 2481 0.196E-02 0.140E-01
RMM: 10 -0.166031738794E+04 0.98404E-04 -0.52472E-04 2469 0.146E-02 0.105E-01
RMM: 11 -0.166031752570E+04 -0.13776E-03 -0.33579E-04 2451 0.972E-03 0.990E-02
RMM: 12 -0.166031692662E+04 0.59908E-03 -0.11723E-04 2283 0.650E-03 0.310E-02
RMM: 13 -0.166031690434E+04 0.22278E-04 -0.35218E-05 1645 0.340E-03 0.161E-02
RMM: 14 -0.166031690360E+04 0.74212E-06 -0.11795E-05 1394 0.198E-03
4911 T= 1642. E= -.14736915E+04 F= -.16603169E+04 E0= -.16603221E+04 EK= 0.60932E+02 SP= 0.13E+03 SK= 0.19E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166050034395E+04 -0.18344E+00 -0.14597E+00 2421 0.858E-01 0.638E-01
RMM: 2 -0.166057724725E+04 -0.76903E-01 -0.38521E-01 2909 0.328E-01 0.971E-01
RMM: 3 -0.166077336046E+04 -0.19611E+00 -0.65388E-02 2593 0.142E-01 0.254E+00
RMM: 4 -0.166075230922E+04 0.21051E-01 -0.47450E-02 2491 0.120E-01 0.229E+00
RMM: 5 -0.166065127355E+04 0.10104E+00 -0.23913E-02 2497 0.883E-02 0.130E+00
RMM: 6 -0.166054371949E+04 0.10755E+00 -0.96376E-03 2477 0.581E-02 0.344E-01
RMM: 7 -0.166054408605E+04 -0.36656E-03 -0.52008E-03 2544 0.402E-02 0.331E-01
RMM: 8 -0.166054561755E+04 -0.15315E-02 -0.29689E-03 2511 0.299E-02 0.354E-01
RMM: 9 -0.166054215219E+04 0.34654E-02 -0.18143E-03 2519 0.228E-02 0.206E-01
RMM: 10 -0.166054096595E+04 0.11862E-02 -0.10204E-03 2490 0.197E-02 0.123E-01
RMM: 11 -0.166054067132E+04 0.29463E-03 -0.37049E-04 2416 0.131E-02 0.615E-02
RMM: 12 -0.166054057631E+04 0.95009E-04 -0.11770E-04 2321 0.678E-03 0.303E-02
RMM: 13 -0.166054055662E+04 0.19695E-04 -0.43181E-05 1744 0.364E-03 0.214E-02
RMM: 14 -0.166054054336E+04 0.13254E-04 -0.15239E-05 1419 0.236E-03 0.144E-02
RMM: 15 -0.166054054129E+04 0.20692E-05 -0.69670E-06 1382 0.165E-03
4912 T= 1653. E= -.14736915E+04 F= -.16605405E+04 E0= -.16605441E+04 EK= 0.61334E+02 SP= 0.13E+03 SK= 0.31E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166007308859E+04 0.46745E+00 -0.15788E+00 2420 0.887E-01 0.615E-01
RMM: 2 -0.166013216875E+04 -0.59080E-01 -0.42456E-01 2916 0.340E-01 0.755E-01
RMM: 3 -0.166047932515E+04 -0.34716E+00 -0.71789E-02 2587 0.149E-01 0.321E+00
RMM: 4 -0.166017682161E+04 0.30250E+00 -0.27910E-02 2476 0.102E-01 0.101E+00
RMM: 5 -0.166014998688E+04 0.26835E-01 -0.11597E-02 2562 0.627E-02 0.888E-01
RMM: 6 -0.166012359394E+04 0.26393E-01 -0.71426E-03 2493 0.466E-02 0.448E-01
RMM: 7 -0.166012074171E+04 0.28522E-02 -0.39011E-03 2486 0.364E-02 0.332E-01
RMM: 8 -0.166012095225E+04 -0.21054E-03 -0.17449E-03 2457 0.258E-02 0.260E-01
RMM: 9 -0.166012283339E+04 -0.18811E-02 -0.22621E-03 2628 0.233E-02 0.306E-01
RMM: 10 -0.166011875136E+04 0.40820E-02 -0.19003E-03 2630 0.222E-02 0.162E-01
RMM: 11 -0.166011781642E+04 0.93495E-03 -0.54792E-04 2464 0.151E-02 0.704E-02
RMM: 12 -0.166011772047E+04 0.95948E-04 -0.13283E-04 2275 0.761E-03 0.335E-02
RMM: 13 -0.166011770377E+04 0.16695E-04 -0.41762E-05 1717 0.365E-03 0.163E-02
RMM: 14 -0.166011770296E+04 0.81019E-06 -0.12712E-05 1391 0.213E-03
4913 T= 1643. E= -.14736618E+04 F= -.16601177E+04 E0= -.16601195E+04 EK= 0.60966E+02 SP= 0.13E+03 SK= 0.68E-03
Information: wavefunction orthogonal band 1200 0.8967
Information: wavefunction orthogonal band 1201 0.8658
Information: wavefunction orthogonal band 1210 0.8987
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165937681066E+04 0.74089E+00 -0.15279E+00 2422 0.877E-01 0.599E-01
RMM: 2 -0.165942767976E+04 -0.50869E-01 -0.42331E-01 2933 0.333E-01 0.571E-01
RMM: 3 -0.165988029547E+04 -0.45262E+00 -0.74905E-02 2567 0.151E-01 0.333E+00
RMM: 4 -0.165962418981E+04 0.25611E+00 -0.35358E-02 2467 0.111E-01 0.206E+00
RMM: 5 -0.165943035101E+04 0.19384E+00 -0.13010E-02 2494 0.715E-02 0.451E-01
RMM: 6 -0.165943354107E+04 -0.31901E-02 -0.92505E-03 2573 0.491E-02 0.465E-01
RMM: 7 -0.165942443676E+04 0.91043E-02 -0.43670E-03 2480 0.367E-02 0.343E-01
RMM: 8 -0.165942156795E+04 0.28688E-02 -0.18203E-03 2463 0.268E-02 0.152E-01
RMM: 9 -0.165942414639E+04 -0.25784E-02 -0.14890E-03 2528 0.215E-02 0.265E-01
RMM: 10 -0.165942237280E+04 0.17736E-02 -0.10575E-03 2550 0.169E-02 0.160E-01
RMM: 11 -0.165942125452E+04 0.11183E-02 -0.39251E-04 2428 0.124E-02 0.509E-02
RMM: 12 -0.165942122269E+04 0.31832E-04 -0.10455E-04 2232 0.638E-03 0.340E-02
RMM: 13 -0.165942118011E+04 0.42583E-04 -0.38439E-05 1688 0.339E-03 0.155E-02
RMM: 14 -0.165942117467E+04 0.54400E-05 -0.10740E-05 1381 0.202E-03
4914 T= 1622. E= -.14736267E+04 F= -.16594212E+04 E0= -.16594203E+04 EK= 0.60186E+02 SP= 0.13E+03 SK= 0.99E-02
Information: wavefunction orthogonal band 1203 0.8887
Information: wavefunction orthogonal band 1205 0.8973
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165874349937E+04 0.67768E+00 -0.14296E+00 2422 0.850E-01 0.592E-01
RMM: 2 -0.165883197975E+04 -0.88480E-01 -0.40883E-01 2937 0.323E-01 0.119E+00
RMM: 3 -0.165891009438E+04 -0.78115E-01 -0.55839E-02 2592 0.135E-01 0.188E+00
RMM: 4 -0.165901806275E+04 -0.10797E+00 -0.30660E-02 2599 0.917E-02 0.183E+00
RMM: 5 -0.165880165446E+04 0.21641E+00 -0.13909E-02 2480 0.662E-02 0.652E-01
RMM: 6 -0.165879192376E+04 0.97307E-02 -0.79943E-03 2522 0.484E-02 0.452E-01
RMM: 7 -0.165878867440E+04 0.32494E-02 -0.36057E-03 2493 0.354E-02 0.296E-01
RMM: 8 -0.165878773431E+04 0.94009E-03 -0.17786E-03 2473 0.255E-02 0.186E-01
RMM: 9 -0.165879159150E+04 -0.38572E-02 -0.21281E-03 2623 0.230E-02 0.311E-01
RMM: 10 -0.165878639363E+04 0.51979E-02 -0.13099E-03 2562 0.195E-02 0.113E-01
RMM: 11 -0.165878606450E+04 0.32913E-03 -0.32715E-04 2400 0.122E-02 0.340E-02
RMM: 12 -0.165878606352E+04 0.97789E-06 -0.78041E-05 2147 0.551E-03
4915 T= 1599. E= -.14736243E+04 F= -.16587861E+04 E0= -.16587815E+04 EK= 0.59317E+02 SP= 0.13E+03 SK= 0.26E-01
Information: wavefunction orthogonal band 1208 0.8780
Information: wavefunction orthogonal band 1209 0.8898
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165815244779E+04 0.63362E+00 -0.13090E+00 2422 0.823E-01 0.577E-01
RMM: 2 -0.165831880359E+04 -0.16636E+00 -0.36785E-01 2937 0.309E-01 0.194E+00
RMM: 3 -0.165823303414E+04 0.85769E-01 -0.51357E-02 2563 0.131E-01 0.117E+00
RMM: 4 -0.165871522832E+04 -0.48219E+00 -0.49484E-02 2527 0.112E-01 0.300E+00
RMM: 5 -0.165819657788E+04 0.51865E+00 -0.22990E-02 2488 0.862E-02 0.455E-01
RMM: 6 -0.165820052551E+04 -0.39476E-02 -0.95506E-03 2556 0.534E-02 0.415E-01
RMM: 7 -0.165819422610E+04 0.62994E-02 -0.42420E-03 2474 0.366E-02 0.350E-01
RMM: 8 -0.165819033365E+04 0.38924E-02 -0.17423E-03 2453 0.270E-02 0.148E-01
RMM: 9 -0.165819024684E+04 0.86808E-04 -0.85290E-04 2431 0.188E-02 0.124E-01
RMM: 10 -0.165819002081E+04 0.22603E-03 -0.38259E-04 2425 0.129E-02 0.587E-02
RMM: 11 -0.165819002475E+04 -0.39429E-05 -0.16447E-04 2380 0.708E-03 0.450E-02
RMM: 12 -0.165819003876E+04 -0.14006E-04 -0.70946E-05 2053 0.442E-03 0.440E-02
RMM: 13 -0.165818997636E+04 0.62393E-04 -0.28001E-05 1622 0.288E-03 0.149E-02
RMM: 14 -0.165818997173E+04 0.46365E-05 -0.10124E-05 1383 0.189E-03
4916 T= 1574. E= -.14736266E+04 F= -.16581900E+04 E0= -.16581830E+04 EK= 0.58390E+02 SP= 0.13E+03 SK= 0.43E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165746532818E+04 0.72465E+00 -0.13439E+00 2422 0.822E-01 0.558E-01
RMM: 2 -0.165752785016E+04 -0.62522E-01 -0.37729E-01 2935 0.311E-01 0.777E-01
RMM: 3 -0.165771787872E+04 -0.19003E+00 -0.53933E-02 2580 0.131E-01 0.229E+00
RMM: 4 -0.165772939498E+04 -0.11516E-01 -0.40289E-02 2507 0.109E-01 0.240E+00
RMM: 5 -0.165755626068E+04 0.17313E+00 -0.17872E-02 2486 0.790E-02 0.886E-01
RMM: 6 -0.165751086939E+04 0.45391E-01 -0.88029E-03 2504 0.537E-02 0.403E-01
RMM: 7 -0.165750607984E+04 0.47895E-02 -0.37526E-03 2476 0.365E-02 0.267E-01
RMM: 8 -0.165750544245E+04 0.63740E-03 -0.13493E-03 2446 0.231E-02 0.195E-01
RMM: 9 -0.165750988736E+04 -0.44449E-02 -0.19404E-03 2643 0.215E-02 0.334E-01
RMM: 10 -0.165750477803E+04 0.51093E-02 -0.13734E-03 2608 0.198E-02 0.112E-01
RMM: 11 -0.165750452855E+04 0.24948E-03 -0.37568E-04 2434 0.127E-02 0.532E-02
RMM: 12 -0.165750447231E+04 0.56239E-04 -0.97418E-05 2243 0.653E-03 0.305E-02
RMM: 13 -0.165750444544E+04 0.26869E-04 -0.38066E-05 1692 0.334E-03 0.175E-02
RMM: 14 -0.165750443968E+04 0.57659E-05 -0.10937E-05 1384 0.205E-03
4917 T= 1545. E= -.14736216E+04 F= -.16575044E+04 E0= -.16574989E+04 EK= 0.57316E+02 SP= 0.13E+03 SK= 0.58E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165667860748E+04 0.82584E+00 -0.14339E+00 2422 0.837E-01 0.581E-01
RMM: 2 -0.165672010345E+04 -0.41496E-01 -0.40739E-01 2939 0.321E-01 0.377E-01
RMM: 3 -0.165757589400E+04 -0.85579E+00 -0.84231E-02 2571 0.155E-01 0.466E+00
RMM: 4 -0.165676686725E+04 0.80903E+00 -0.36209E-02 2452 0.116E-01 0.110E+00
RMM: 5 -0.165674469187E+04 0.22175E-01 -0.13650E-02 2560 0.710E-02 0.695E-01
RMM: 6 -0.165673621316E+04 0.84787E-02 -0.86735E-03 2560 0.467E-02 0.481E-01
RMM: 7 -0.165672407942E+04 0.12134E-01 -0.35960E-03 2462 0.352E-02 0.293E-01
RMM: 8 -0.165672216043E+04 0.19190E-02 -0.14536E-03 2444 0.243E-02 0.177E-01
RMM: 9 -0.165672512047E+04 -0.29600E-02 -0.15327E-03 2562 0.210E-02 0.284E-01
RMM: 10 -0.165672313952E+04 0.19809E-02 -0.14881E-03 2634 0.189E-02 0.176E-01
RMM: 11 -0.165672155426E+04 0.15853E-02 -0.50853E-04 2471 0.135E-02 0.492E-02
RMM: 12 -0.165672151990E+04 0.34365E-04 -0.96241E-05 2204 0.649E-03 0.337E-02
RMM: 13 -0.165672149479E+04 0.25109E-04 -0.40861E-05 1717 0.329E-03 0.179E-02
RMM: 14 -0.165672148955E+04 0.52354E-05 -0.10854E-05 1396 0.198E-03
4918 T= 1513. E= -.14736027E+04 F= -.16567215E+04 E0= -.16567208E+04 EK= 0.56124E+02 SP= 0.13E+03 SK= 0.66E-01
Information: wavefunction orthogonal band 1207 0.8725
Information: wavefunction orthogonal band 1208 0.8961
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165600199490E+04 0.71950E+00 -0.13688E+00 2422 0.831E-01 0.593E-01
RMM: 2 -0.165609708146E+04 -0.95087E-01 -0.37268E-01 2920 0.315E-01 0.116E+00
RMM: 3 -0.165616873143E+04 -0.71650E-01 -0.54506E-02 2597 0.131E-01 0.190E+00
RMM: 4 -0.165625570719E+04 -0.86976E-01 -0.37602E-02 2514 0.104E-01 0.194E+00
RMM: 5 -0.165611402529E+04 0.14168E+00 -0.19227E-02 2490 0.776E-02 0.114E+00
RMM: 6 -0.165604281769E+04 0.71208E-01 -0.89635E-03 2487 0.555E-02 0.326E-01
RMM: 7 -0.165604372190E+04 -0.90422E-03 -0.43077E-03 2519 0.375E-02 0.296E-01
RMM: 8 -0.165604466653E+04 -0.94463E-03 -0.22524E-03 2483 0.280E-02 0.281E-01
RMM: 9 -0.165604495502E+04 -0.28849E-03 -0.20820E-03 2582 0.229E-02 0.268E-01
RMM: 10 -0.165604150023E+04 0.34548E-02 -0.10984E-03 2518 0.190E-02 0.123E-01
RMM: 11 -0.165604113897E+04 0.36126E-03 -0.30677E-04 2392 0.121E-02 0.412E-02
RMM: 12 -0.165604112640E+04 0.12570E-04 -0.80306E-05 2133 0.557E-03 0.278E-02
RMM: 13 -0.165604111221E+04 0.14187E-04 -0.29988E-05 1645 0.304E-03 0.118E-02
RMM: 14 -0.165604111305E+04 -0.84050E-06 -0.96539E-06 1384 0.184E-03
4919 T= 1483. E= -.14735912E+04 F= -.16560411E+04 E0= -.16560452E+04 EK= 0.55024E+02 SP= 0.13E+03 SK= 0.65E-01
Information: wavefunction orthogonal band 1199 0.8980
Information: wavefunction orthogonal band 1210 0.8746
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165563267941E+04 0.40843E+00 -0.12465E+00 2421 0.802E-01 0.554E-01
RMM: 2 -0.165569939950E+04 -0.66720E-01 -0.33285E-01 2923 0.300E-01 0.846E-01
RMM: 3 -0.165581498629E+04 -0.11559E+00 -0.50265E-02 2591 0.126E-01 0.191E+00
RMM: 4 -0.165602901136E+04 -0.21403E+00 -0.39017E-02 2501 0.105E-01 0.268E+00
RMM: 5 -0.165570091079E+04 0.32810E+00 -0.19465E-02 2480 0.812E-02 0.825E-01
RMM: 6 -0.165566959260E+04 0.31318E-01 -0.80722E-03 2495 0.539E-02 0.303E-01
RMM: 7 -0.165567073819E+04 -0.11456E-02 -0.34363E-03 2536 0.330E-02 0.268E-01
RMM: 8 -0.165567310741E+04 -0.23692E-02 -0.26731E-03 2547 0.262E-02 0.335E-01
RMM: 9 -0.165566877182E+04 0.43356E-02 -0.18232E-03 2545 0.232E-02 0.180E-01
RMM: 10 -0.165566813995E+04 0.63187E-03 -0.96234E-04 2498 0.184E-02 0.132E-01
RMM: 11 -0.165566758637E+04 0.55357E-03 -0.31693E-04 2381 0.121E-02 0.468E-02
RMM: 12 -0.165566755042E+04 0.35954E-04 -0.74671E-05 2119 0.588E-03 0.224E-02
RMM: 13 -0.165566754498E+04 0.54416E-05 -0.25535E-05 1590 0.292E-03
4920 T= 1462. E= -.14735808E+04 F= -.16556675E+04 E0= -.16556730E+04 EK= 0.54252E+02 SP= 0.13E+03 SK= 0.58E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165566583711E+04 0.17133E-02 -0.11953E+00 2421 0.783E-01 0.535E-01
RMM: 2 -0.165574886528E+04 -0.83028E-01 -0.32282E-01 2919 0.295E-01 0.115E+00
RMM: 3 -0.165578101849E+04 -0.32153E-01 -0.45865E-02 2602 0.122E-01 0.150E+00
RMM: 4 -0.165591459149E+04 -0.13357E+00 -0.29186E-02 2530 0.921E-02 0.201E+00
RMM: 5 -0.165571688171E+04 0.19771E+00 -0.12612E-02 2483 0.654E-02 0.552E-01
RMM: 6 -0.165570249381E+04 0.14388E-01 -0.59364E-03 2537 0.429E-02 0.293E-01
RMM: 7 -0.165570132063E+04 0.11732E-02 -0.27219E-03 2475 0.314E-02 0.269E-01
RMM: 8 -0.165570218383E+04 -0.86320E-03 -0.18334E-03 2504 0.245E-02 0.264E-01
RMM: 9 -0.165570166353E+04 0.52030E-03 -0.15939E-03 2576 0.207E-02 0.240E-01
RMM: 10 -0.165569945237E+04 0.22112E-02 -0.84985E-04 2530 0.166E-02 0.965E-02
RMM: 11 -0.165569921239E+04 0.23998E-03 -0.24981E-04 2377 0.105E-02 0.429E-02
RMM: 12 -0.165569917120E+04 0.41186E-04 -0.60669E-05 2008 0.519E-03 0.193E-02
RMM: 13 -0.165569917006E+04 0.11367E-05 -0.23478E-05 1578 0.264E-03
4921 T= 1453. E= -.14735859E+04 F= -.16556992E+04 E0= -.16557036E+04 EK= 0.53907E+02 SP= 0.13E+03 SK= 0.47E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165603266083E+04 -0.33349E+00 -0.12478E+00 2421 0.794E-01 0.569E-01
RMM: 2 -0.165619505733E+04 -0.16240E+00 -0.35048E-01 2908 0.301E-01 0.170E+00
RMM: 3 -0.165611100269E+04 0.84055E-01 -0.50571E-02 2590 0.128E-01 0.116E+00
RMM: 4 -0.165631187338E+04 -0.20087E+00 -0.40546E-02 2530 0.105E-01 0.219E+00
RMM: 5 -0.165612262367E+04 0.18925E+00 -0.17739E-02 2476 0.761E-02 0.921E-01
RMM: 6 -0.165607096201E+04 0.51662E-01 -0.81335E-03 2484 0.528E-02 0.294E-01
RMM: 7 -0.165607003955E+04 0.92246E-03 -0.39950E-03 2528 0.363E-02 0.285E-01
RMM: 8 -0.165607113727E+04 -0.10977E-02 -0.21487E-03 2477 0.276E-02 0.269E-01
RMM: 9 -0.165607093644E+04 0.20083E-03 -0.16373E-03 2537 0.213E-02 0.239E-01
RMM: 10 -0.165606873783E+04 0.21986E-02 -0.10445E-03 2549 0.174E-02 0.112E-01
RMM: 11 -0.165606823274E+04 0.50510E-03 -0.29991E-04 2421 0.111E-02 0.517E-02
RMM: 12 -0.165606818199E+04 0.50743E-04 -0.88869E-05 2197 0.595E-03 0.246E-02
RMM: 13 -0.165606817126E+04 0.10737E-04 -0.27786E-05 1604 0.308E-03 0.124E-02
RMM: 14 -0.165606816964E+04 0.16114E-05 -0.10414E-05 1382 0.198E-03
4922 T= 1454. E= -.14735922E+04 F= -.16560682E+04 E0= -.16560733E+04 EK= 0.53941E+02 SP= 0.13E+03 SK= 0.37E-01
Information: wavefunction orthogonal band 1205 0.8989
Information: wavefunction orthogonal band 1208 0.8776
Information: wavefunction orthogonal band 1209 0.8464
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165659654330E+04 -0.52837E+00 -0.12474E+00 2422 0.804E-01 0.586E-01
RMM: 2 -0.165668294998E+04 -0.86407E-01 -0.33904E-01 2922 0.298E-01 0.924E-01
RMM: 3 -0.165680155970E+04 -0.11861E+00 -0.52596E-02 2567 0.128E-01 0.196E+00
RMM: 4 -0.165691366586E+04 -0.11211E+00 -0.44544E-02 2519 0.110E-01 0.245E+00
RMM: 5 -0.165674301604E+04 0.17065E+00 -0.25780E-02 2504 0.881E-02 0.153E+00
RMM: 6 -0.165663291876E+04 0.11010E+00 -0.12182E-02 2481 0.665E-02 0.357E-01
RMM: 7 -0.165663355621E+04 -0.63745E-03 -0.52290E-03 2533 0.398E-02 0.305E-01
RMM: 8 -0.165663486080E+04 -0.13046E-02 -0.21993E-03 2471 0.276E-02 0.275E-01
RMM: 9 -0.165663433727E+04 0.52353E-03 -0.21533E-03 2568 0.238E-02 0.268E-01
RMM: 10 -0.165663131695E+04 0.30203E-02 -0.12990E-03 2523 0.213E-02 0.127E-01
RMM: 11 -0.165663089076E+04 0.42619E-03 -0.41290E-04 2430 0.135E-02 0.533E-02
RMM: 12 -0.165663085658E+04 0.34185E-04 -0.11136E-04 2289 0.686E-03 0.330E-02
RMM: 13 -0.165663083047E+04 0.26109E-04 -0.42656E-05 1729 0.372E-03 0.179E-02
RMM: 14 -0.165663082523E+04 0.52366E-05 -0.18192E-05 1468 0.242E-03
4923 T= 1461. E= -.14736119E+04 F= -.16566308E+04 E0= -.16566410E+04 EK= 0.54195E+02 SP= 0.13E+03 SK= 0.28E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165710705127E+04 -0.47622E+00 -0.12415E+00 2420 0.812E-01 0.584E-01
RMM: 2 -0.165717805709E+04 -0.71006E-01 -0.32777E-01 2919 0.297E-01 0.823E-01
RMM: 3 -0.165732658780E+04 -0.14853E+00 -0.53741E-02 2550 0.129E-01 0.189E+00
RMM: 4 -0.165745007108E+04 -0.12348E+00 -0.37325E-02 2509 0.105E-01 0.261E+00
RMM: 5 -0.165717944586E+04 0.27063E+00 -0.16543E-02 2469 0.762E-02 0.106E+00
RMM: 6 -0.165714205979E+04 0.37386E-01 -0.80024E-03 2490 0.543E-02 0.319E-01
RMM: 7 -0.165714177831E+04 0.28148E-03 -0.28931E-03 2480 0.333E-02 0.276E-01
RMM: 8 -0.165714202466E+04 -0.24636E-03 -0.17795E-03 2477 0.257E-02 0.209E-01
RMM: 9 -0.165714498378E+04 -0.29591E-02 -0.21426E-03 2620 0.242E-02 0.275E-01
RMM: 10 -0.165714239364E+04 0.25901E-02 -0.18011E-03 2625 0.207E-02 0.162E-01
RMM: 11 -0.165714069509E+04 0.16986E-02 -0.55570E-04 2474 0.137E-02 0.604E-02
RMM: 12 -0.165714057589E+04 0.11920E-03 -0.11594E-04 2286 0.726E-03 0.325E-02
RMM: 13 -0.165714057184E+04 0.40488E-05 -0.40539E-05 1695 0.371E-03
4924 T= 1467. E= -.14736314E+04 F= -.16571406E+04 E0= -.16571592E+04 EK= 0.54431E+02 SP= 0.13E+03 SK= 0.22E-01
Information: wavefunction orthogonal band 1209 0.8975
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165732288970E+04 -0.18231E+00 -0.12312E+00 2421 0.817E-01 0.647E-01
RMM: 2 -0.165739472130E+04 -0.71832E-01 -0.30714E-01 2904 0.297E-01 0.867E-01
RMM: 3 -0.165757659289E+04 -0.18187E+00 -0.60468E-02 2553 0.136E-01 0.201E+00
RMM: 4 -0.165741662559E+04 0.15997E+00 -0.26010E-02 2467 0.976E-02 0.129E+00
RMM: 5 -0.165741641344E+04 0.21215E-03 -0.11907E-02 2577 0.612E-02 0.119E+00
RMM: 6 -0.165735982915E+04 0.56584E-01 -0.66516E-03 2496 0.453E-02 0.378E-01
RMM: 7 -0.165735744409E+04 0.23851E-02 -0.40131E-03 2520 0.352E-02 0.299E-01
RMM: 8 -0.165735893117E+04 -0.14871E-02 -0.21800E-03 2538 0.244E-02 0.291E-01
RMM: 9 -0.165735651957E+04 0.24116E-02 -0.18123E-03 2575 0.215E-02 0.223E-01
RMM: 10 -0.165735496247E+04 0.15571E-02 -0.11520E-03 2530 0.201E-02 0.150E-01
RMM: 11 -0.165735458671E+04 0.37575E-03 -0.40824E-04 2428 0.137E-02 0.724E-02
RMM: 12 -0.165735445263E+04 0.13409E-03 -0.12704E-04 2299 0.732E-03 0.366E-02
RMM: 13 -0.165735441471E+04 0.37920E-04 -0.34191E-05 1664 0.377E-03 0.184E-02
RMM: 14 -0.165735441131E+04 0.33998E-05 -0.12011E-05 1388 0.212E-03
4925 T= 1467. E= -.14736439E+04 F= -.16573544E+04 E0= -.16573814E+04 EK= 0.54406E+02 SP= 0.13E+03 SK= 0.17E-01
Information: wavefunction orthogonal band 1210 0.8895
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165711760684E+04 0.23681E+00 -0.13218E+00 2420 0.837E-01 0.648E-01
RMM: 2 -0.165715309371E+04 -0.35487E-01 -0.33160E-01 2915 0.310E-01 0.446E-01
RMM: 3 -0.165809127548E+04 -0.93818E+00 -0.93432E-02 2546 0.163E-01 0.514E+00
RMM: 4 -0.165720614431E+04 0.88513E+00 -0.45090E-02 2458 0.128E-01 0.107E+00
RMM: 5 -0.165718022975E+04 0.25915E-01 -0.15650E-02 2531 0.791E-02 0.674E-01
RMM: 6 -0.165716569597E+04 0.14534E-01 -0.72574E-03 2561 0.432E-02 0.653E-01
RMM: 7 -0.165715498186E+04 0.10714E-01 -0.40663E-03 2483 0.373E-02 0.315E-01
RMM: 8 -0.165715364228E+04 0.13396E-02 -0.17238E-03 2467 0.252E-02 0.198E-01
RMM: 9 -0.165715699526E+04 -0.33530E-02 -0.18615E-03 2591 0.216E-02 0.291E-01
RMM: 10 -0.165715253770E+04 0.44576E-02 -0.13078E-03 2570 0.196E-02 0.122E-01
RMM: 11 -0.165715228176E+04 0.25595E-03 -0.46774E-04 2461 0.138E-02 0.687E-02
RMM: 12 -0.165715218657E+04 0.95190E-04 -0.15857E-04 2357 0.767E-03 0.502E-02
RMM: 13 -0.165715207720E+04 0.10937E-03 -0.44125E-05 1799 0.423E-03 0.187E-02
RMM: 14 -0.165715207456E+04 0.26373E-05 -0.13337E-05 1395 0.228E-03
4926 T= 1456. E= -.14736285E+04 F= -.16571521E+04 E0= -.16571835E+04 EK= 0.54024E+02 SP= 0.13E+03 SK= 0.12E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165668538441E+04 0.46669E+00 -0.14729E+00 2421 0.874E-01 0.624E-01
RMM: 2 -0.165673861098E+04 -0.53227E-01 -0.36742E-01 2910 0.327E-01 0.692E-01
RMM: 3 -0.165708739992E+04 -0.34879E+00 -0.71158E-02 2542 0.148E-01 0.262E+00
RMM: 4 -0.165688577957E+04 0.20162E+00 -0.33483E-02 2484 0.105E-01 0.161E+00
RMM: 5 -0.165674871128E+04 0.13707E+00 -0.12737E-02 2559 0.654E-02 0.877E-01
RMM: 6 -0.165672863322E+04 0.20078E-01 -0.73874E-03 2487 0.481E-02 0.364E-01
RMM: 7 -0.165672618166E+04 0.24516E-02 -0.35569E-03 2469 0.362E-02 0.362E-01
RMM: 8 -0.165672596863E+04 0.21303E-03 -0.19714E-03 2484 0.266E-02 0.284E-01
RMM: 9 -0.165672842814E+04 -0.24595E-02 -0.22368E-03 2614 0.242E-02 0.318E-01
RMM: 10 -0.165672499685E+04 0.34313E-02 -0.17249E-03 2607 0.213E-02 0.149E-01
RMM: 11 -0.165672388743E+04 0.11094E-02 -0.57764E-04 2466 0.143E-02 0.638E-02
RMM: 12 -0.165672374898E+04 0.13845E-03 -0.13517E-04 2296 0.774E-03 0.367E-02
RMM: 13 -0.165672372099E+04 0.27989E-04 -0.39071E-05 1713 0.391E-03 0.190E-02
RMM: 14 -0.165672372185E+04 -0.86411E-06 -0.18911E-05 1486 0.241E-03
4927 T= 1441. E= -.14735966E+04 F= -.16567237E+04 E0= -.16567554E+04 EK= 0.53472E+02 SP= 0.13E+03 SK= 0.65E-02
Information: wavefunction orthogonal band 1207 0.8917
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165645753351E+04 0.26619E+00 -0.14877E+00 2420 0.877E-01 0.600E-01
RMM: 2 -0.165654526715E+04 -0.87734E-01 -0.38779E-01 2911 0.329E-01 0.911E-01
RMM: 3 -0.165664190130E+04 -0.96634E-01 -0.60468E-02 2576 0.138E-01 0.161E+00
RMM: 4 -0.165658660155E+04 0.55300E-01 -0.33020E-02 2485 0.102E-01 0.133E+00
RMM: 5 -0.165660979651E+04 -0.23195E-01 -0.14968E-02 2530 0.688E-02 0.171E+00
RMM: 6 -0.165650036166E+04 0.10943E+00 -0.73024E-03 2482 0.497E-02 0.415E-01
RMM: 7 -0.165650179924E+04 -0.14376E-02 -0.55278E-03 2545 0.407E-02 0.353E-01
RMM: 8 -0.165649821916E+04 0.35801E-02 -0.20132E-03 2445 0.289E-02 0.181E-01
RMM: 9 -0.165649802307E+04 0.19609E-03 -0.13187E-03 2493 0.223E-02 0.132E-01
RMM: 10 -0.165649803372E+04 -0.10643E-04 -0.66392E-04 2475 0.159E-02 0.110E-01
RMM: 11 -0.165649822015E+04 -0.18643E-03 -0.39950E-04 2510 0.108E-02 0.110E-01
RMM: 12 -0.165649755511E+04 0.66504E-03 -0.15146E-04 2316 0.692E-03 0.466E-02
RMM: 13 -0.165649747935E+04 0.75753E-04 -0.56221E-05 1918 0.436E-03 0.184E-02
RMM: 14 -0.165649747624E+04 0.31143E-05 -0.15784E-05 1425 0.242E-03
4928 T= 1433. E= -.14735717E+04 F= -.16564975E+04 E0= -.16565275E+04 EK= 0.53168E+02 SP= 0.13E+03 SK= 0.21E-02
Information: wavefunction orthogonal band 1202 0.8945
Information: wavefunction orthogonal band 1203 0.8698
Information: wavefunction orthogonal band 1204 0.8833
Information: wavefunction orthogonal band 1209 0.8822
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165678165450E+04 -0.28418E+00 -0.12467E+00 2421 0.800E-01 0.555E-01
RMM: 2 -0.165686961661E+04 -0.87962E-01 -0.34170E-01 2923 0.302E-01 0.933E-01
RMM: 3 -0.165693128563E+04 -0.61669E-01 -0.51007E-02 2562 0.127E-01 0.146E+00
RMM: 4 -0.165709050209E+04 -0.15922E+00 -0.38563E-02 2499 0.105E-01 0.248E+00
RMM: 5 -0.165688579639E+04 0.20471E+00 -0.18113E-02 2485 0.770E-02 0.137E+00
RMM: 6 -0.165681827278E+04 0.67524E-01 -0.85706E-03 2474 0.565E-02 0.325E-01
RMM: 7 -0.165681952727E+04 -0.12545E-02 -0.46791E-03 2538 0.377E-02 0.278E-01
RMM: 8 -0.165682212287E+04 -0.25956E-02 -0.27186E-03 2532 0.274E-02 0.320E-01
RMM: 9 -0.165681828049E+04 0.38424E-02 -0.19011E-03 2538 0.231E-02 0.206E-01
RMM: 10 -0.165681684166E+04 0.14388E-02 -0.96646E-04 2481 0.187E-02 0.114E-01
RMM: 11 -0.165681681333E+04 0.28328E-04 -0.39999E-04 2451 0.127E-02 0.865E-02
RMM: 12 -0.165681649371E+04 0.31962E-03 -0.13576E-04 2324 0.738E-03 0.340E-02
RMM: 13 -0.165681645520E+04 0.38513E-04 -0.40191E-05 1712 0.385E-03 0.193E-02
RMM: 14 -0.165681644814E+04 0.70600E-05 -0.13705E-05 1392 0.232E-03
4929 T= 1440. E= -.14735782E+04 F= -.16568164E+04 E0= -.16568458E+04 EK= 0.53437E+02 SP= 0.13E+03 SK= 0.12E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165759241366E+04 -0.77596E+00 -0.11519E+00 2423 0.765E-01 0.527E-01
RMM: 2 -0.165766802312E+04 -0.75609E-01 -0.33421E-01 2942 0.289E-01 0.925E-01
RMM: 3 -0.165771487053E+04 -0.46847E-01 -0.45706E-02 2567 0.121E-01 0.132E+00
RMM: 4 -0.165770753680E+04 0.73337E-02 -0.27584E-02 2530 0.886E-02 0.122E+00
RMM: 5 -0.165772258300E+04 -0.15046E-01 -0.12119E-02 2553 0.599E-02 0.156E+00
RMM: 6 -0.165762845506E+04 0.94128E-01 -0.74928E-03 2491 0.489E-02 0.348E-01
RMM: 7 -0.165762818514E+04 0.26992E-03 -0.42818E-03 2533 0.364E-02 0.268E-01
RMM: 8 -0.165762802457E+04 0.16057E-03 -0.16725E-03 2466 0.251E-02 0.203E-01
RMM: 9 -0.165763072182E+04 -0.26973E-02 -0.18339E-03 2601 0.214E-02 0.262E-01
RMM: 10 -0.165762650896E+04 0.42129E-02 -0.12161E-03 2555 0.191E-02 0.968E-02
RMM: 11 -0.165762620721E+04 0.30175E-03 -0.29525E-04 2415 0.116E-02 0.380E-02
RMM: 12 -0.165762618468E+04 0.22536E-04 -0.74165E-05 2147 0.532E-03 0.233E-02
RMM: 13 -0.165762616956E+04 0.15117E-04 -0.23383E-05 1567 0.271E-03 0.138E-02
RMM: 14 -0.165762616492E+04 0.46349E-05 -0.85335E-06 1381 0.171E-03
4930 T= 1462. E= -.14736055E+04 F= -.16576262E+04 E0= -.16576556E+04 EK= 0.54228E+02 SP= 0.13E+03 SK= 0.25E-03
Information: wavefunction orthogonal band 1204 0.8585
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165851647509E+04 -0.89031E+00 -0.11687E+00 2420 0.783E-01 0.578E-01
RMM: 2 -0.165855999233E+04 -0.43517E-01 -0.32626E-01 2932 0.289E-01 0.540E-01
RMM: 3 -0.165897308713E+04 -0.41309E+00 -0.58572E-02 2590 0.129E-01 0.301E+00
RMM: 4 -0.165869404717E+04 0.27904E+00 -0.39825E-02 2469 0.111E-01 0.184E+00
RMM: 5 -0.165866835328E+04 0.25694E-01 -0.21355E-02 2503 0.821E-02 0.151E+00
RMM: 6 -0.165855330328E+04 0.11505E+00 -0.10587E-02 2494 0.592E-02 0.408E-01
RMM: 7 -0.165855313235E+04 0.17093E-03 -0.54348E-03 2535 0.404E-02 0.342E-01
RMM: 8 -0.165855725506E+04 -0.41227E-02 -0.32446E-03 2531 0.303E-02 0.364E-01
RMM: 9 -0.165855104145E+04 0.62136E-02 -0.21752E-03 2537 0.245E-02 0.204E-01
RMM: 10 -0.165855007214E+04 0.96931E-03 -0.12094E-03 2505 0.207E-02 0.147E-01
RMM: 11 -0.165854973195E+04 0.34019E-03 -0.52710E-04 2451 0.148E-02 0.877E-02
RMM: 12 -0.165854949055E+04 0.24140E-03 -0.15450E-04 2324 0.820E-03 0.355E-02
RMM: 13 -0.165854944966E+04 0.40883E-04 -0.48877E-05 1840 0.410E-03 0.231E-02
RMM: 14 -0.165854943392E+04 0.15747E-04 -0.14901E-05 1411 0.242E-03 0.112E-02
RMM: 15 -0.165854943284E+04 0.10723E-05 -0.59363E-06 1376 0.150E-03
4931 T= 1487. E= -.14736396E+04 F= -.16585494E+04 E0= -.16585776E+04 EK= 0.55161E+02 SP= 0.13E+03 SK= 0.91E-03
Information: wavefunction orthogonal band 1205 0.8858
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165911935747E+04 -0.56992E+00 -0.11951E+00 2422 0.783E-01 0.604E-01
RMM: 2 -0.165918675334E+04 -0.67396E-01 -0.33100E-01 2931 0.295E-01 0.901E-01
RMM: 3 -0.165938722669E+04 -0.20047E+00 -0.54878E-02 2582 0.130E-01 0.257E+00
RMM: 4 -0.165935291428E+04 0.34312E-01 -0.35330E-02 2501 0.104E-01 0.170E+00
RMM: 5 -0.165922523417E+04 0.12768E+00 -0.16230E-02 2479 0.729E-02 0.121E+00
RMM: 6 -0.165915673888E+04 0.68495E-01 -0.10128E-02 2505 0.566E-02 0.355E-01
RMM: 7 -0.165915555127E+04 0.11876E-02 -0.37613E-03 2523 0.361E-02 0.295E-01
RMM: 8 -0.165915414347E+04 0.14078E-02 -0.18445E-03 2458 0.261E-02 0.188E-01
RMM: 9 -0.165915429350E+04 -0.15004E-03 -0.11075E-03 2463 0.209E-02 0.166E-01
RMM: 10 -0.165915682470E+04 -0.25312E-02 -0.12439E-03 2609 0.174E-02 0.271E-01
RMM: 11 -0.165915351009E+04 0.33146E-02 -0.59098E-04 2505 0.132E-02 0.734E-02
RMM: 12 -0.165915341237E+04 0.97726E-04 -0.16982E-04 2356 0.770E-03 0.384E-02
RMM: 13 -0.165915335703E+04 0.55331E-04 -0.46665E-05 1776 0.398E-03 0.165E-02
RMM: 14 -0.165915335228E+04 0.47514E-05 -0.13195E-05 1394 0.221E-03
4932 T= 1504. E= -.14736617E+04 F= -.16591534E+04 E0= -.16591779E+04 EK= 0.55798E+02 SP= 0.13E+03 SK= 0.11E-02
Information: wavefunction orthogonal band 1207 0.8917
Information: wavefunction orthogonal band 1210 0.8980
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165916601973E+04 -0.12663E-01 -0.11808E+00 2420 0.777E-01 0.585E-01
RMM: 2 -0.165923653185E+04 -0.70512E-01 -0.31476E-01 2913 0.295E-01 0.864E-01
RMM: 3 -0.165938431224E+04 -0.14778E+00 -0.51931E-02 2574 0.126E-01 0.192E+00
RMM: 4 -0.165966284587E+04 -0.27853E+00 -0.45857E-02 2546 0.109E-01 0.321E+00
RMM: 5 -0.165923345491E+04 0.42939E+00 -0.21129E-02 2475 0.849E-02 0.982E-01
RMM: 6 -0.165920078545E+04 0.32669E-01 -0.10229E-02 2496 0.598E-02 0.365E-01
RMM: 7 -0.165920258805E+04 -0.18026E-02 -0.53522E-03 2547 0.388E-02 0.338E-01
RMM: 8 -0.165919935097E+04 0.32371E-02 -0.21358E-03 2447 0.281E-02 0.205E-01
RMM: 9 -0.165920415580E+04 -0.48048E-02 -0.24627E-03 2598 0.235E-02 0.302E-01
RMM: 10 -0.165919903255E+04 0.51233E-02 -0.15047E-03 2564 0.204E-02 0.160E-01
RMM: 11 -0.165919816930E+04 0.86325E-03 -0.50539E-04 2452 0.144E-02 0.570E-02
RMM: 12 -0.165919812712E+04 0.42176E-04 -0.13739E-04 2325 0.743E-03 0.351E-02
RMM: 13 -0.165919809022E+04 0.36905E-04 -0.58409E-05 1941 0.396E-03 0.201E-02
RMM: 14 -0.165919807754E+04 0.12676E-04 -0.15003E-05 1419 0.244E-03 0.102E-02
RMM: 15 -0.165919807690E+04 0.63803E-06 -0.62316E-06 1379 0.155E-03
4933 T= 1507. E= -.14736541E+04 F= -.16591981E+04 E0= -.16592183E+04 EK= 0.55903E+02 SP= 0.13E+03 SK= 0.87E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165874861845E+04 0.44946E+00 -0.12270E+00 2423 0.784E-01 0.561E-01
RMM: 2 -0.165896097043E+04 -0.21235E+00 -0.34514E-01 2910 0.304E-01 0.202E+00
RMM: 3 -0.165881801961E+04 0.14295E+00 -0.50993E-02 2572 0.128E-01 0.101E+00
RMM: 4 -0.165911535316E+04 -0.29733E+00 -0.41993E-02 2587 0.100E-01 0.235E+00
RMM: 5 -0.165884243990E+04 0.27291E+00 -0.24224E-02 2512 0.827E-02 0.126E+00
RMM: 6 -0.165878326259E+04 0.59177E-01 -0.10575E-02 2487 0.606E-02 0.273E-01
RMM: 7 -0.165878635779E+04 -0.30952E-02 -0.59191E-03 2586 0.383E-02 0.318E-01
RMM: 8 -0.165878319404E+04 0.31638E-02 -0.22707E-03 2471 0.287E-02 0.168E-01
RMM: 9 -0.165878733572E+04 -0.41417E-02 -0.19817E-03 2551 0.234E-02 0.268E-01
RMM: 10 -0.165878316430E+04 0.41714E-02 -0.13168E-03 2557 0.189E-02 0.139E-01
RMM: 11 -0.165878241914E+04 0.74516E-03 -0.34476E-04 2425 0.118E-02 0.544E-02
RMM: 12 -0.165878234213E+04 0.77014E-04 -0.10574E-04 2284 0.637E-03 0.319E-02
RMM: 13 -0.165878232189E+04 0.20237E-04 -0.40116E-05 1714 0.349E-03 0.197E-02
RMM: 14 -0.165878231025E+04 0.11638E-04 -0.13967E-05 1410 0.225E-03 0.131E-02
RMM: 15 -0.165878230801E+04 0.22406E-05 -0.61174E-06 1379 0.157E-03
4934 T= 1498. E= -.14736271E+04 F= -.16587823E+04 E0= -.16587983E+04 EK= 0.55560E+02 SP= 0.13E+03 SK= 0.80E-03
Information: wavefunction orthogonal band 1209 0.8886
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165819796336E+04 0.58435E+00 -0.11670E+00 2421 0.768E-01 0.531E-01
RMM: 2 -0.165825970055E+04 -0.61737E-01 -0.32628E-01 2938 0.295E-01 0.866E-01
RMM: 3 -0.165837000665E+04 -0.11031E+00 -0.46200E-02 2624 0.120E-01 0.180E+00
RMM: 4 -0.165841531350E+04 -0.45307E-01 -0.25681E-02 2530 0.870E-02 0.182E+00
RMM: 5 -0.165824709404E+04 0.16822E+00 -0.11279E-02 2477 0.623E-02 0.679E-01
RMM: 6 -0.165823556833E+04 0.11526E-01 -0.58257E-03 2518 0.431E-02 0.363E-01
RMM: 7 -0.165823494798E+04 0.62035E-03 -0.36905E-03 2527 0.330E-02 0.317E-01
RMM: 8 -0.165823240813E+04 0.25398E-02 -0.16877E-03 2475 0.246E-02 0.183E-01
RMM: 9 -0.165823464380E+04 -0.22357E-02 -0.15539E-03 2560 0.214E-02 0.236E-01
RMM: 10 -0.165823257160E+04 0.20722E-02 -0.12543E-03 2591 0.179E-02 0.166E-01
RMM: 11 -0.165823131359E+04 0.12580E-02 -0.42855E-04 2459 0.128E-02 0.576E-02
RMM: 12 -0.165823123690E+04 0.76687E-04 -0.10410E-04 2271 0.672E-03 0.253E-02
RMM: 13 -0.165823123468E+04 0.22211E-05 -0.35738E-05 1666 0.328E-03
4935 T= 1485. E= -.14736112E+04 F= -.16582312E+04 E0= -.16582423E+04 EK= 0.55072E+02 SP= 0.13E+03 SK= 0.11E-02
Information: wavefunction orthogonal band 1210 0.8977
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165776564130E+04 0.46560E+00 -0.11079E+00 2420 0.746E-01 0.513E-01
RMM: 2 -0.165779960770E+04 -0.33966E-01 -0.30688E-01 2933 0.287E-01 0.456E-01
RMM: 3 -0.165822493409E+04 -0.42533E+00 -0.61220E-02 2578 0.135E-01 0.347E+00
RMM: 4 -0.165793250299E+04 0.29243E+00 -0.29604E-02 2476 0.992E-02 0.165E+00
RMM: 5 -0.165782893334E+04 0.10357E+00 -0.12618E-02 2520 0.662E-02 0.701E-01
RMM: 6 -0.165780550434E+04 0.23429E-01 -0.80868E-03 2575 0.460E-02 0.419E-01
RMM: 7 -0.165780013319E+04 0.53712E-02 -0.40033E-03 2491 0.355E-02 0.292E-01
RMM: 8 -0.165779759643E+04 0.25368E-02 -0.11620E-03 2422 0.228E-02 0.138E-01
RMM: 9 -0.165779769259E+04 -0.96165E-04 -0.68798E-04 2454 0.173E-02 0.106E-01
RMM: 10 -0.165779772848E+04 -0.35884E-04 -0.44999E-04 2486 0.130E-02 0.849E-02
RMM: 11 -0.165779762220E+04 0.10628E-03 -0.23171E-04 2455 0.841E-03 0.632E-02
RMM: 12 -0.165779749851E+04 0.12369E-03 -0.10788E-04 2311 0.536E-03 0.522E-02
RMM: 13 -0.165779738231E+04 0.11620E-03 -0.34102E-05 1665 0.364E-03 0.134E-02
RMM: 14 -0.165779738088E+04 0.14292E-05 -0.10406E-05 1383 0.199E-03
4936 T= 1475. E= -.14736028E+04 F= -.16577974E+04 E0= -.16578024E+04 EK= 0.54708E+02 SP= 0.13E+03 SK= 0.20E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165760769677E+04 0.18969E+00 -0.11804E+00 2420 0.761E-01 0.533E-01
RMM: 2 -0.165764162064E+04 -0.33924E-01 -0.32891E-01 2943 0.296E-01 0.428E-01
RMM: 3 -0.165824246637E+04 -0.60085E+00 -0.65673E-02 2578 0.139E-01 0.399E+00
RMM: 4 -0.165765957113E+04 0.58290E+00 -0.25886E-02 2454 0.977E-02 0.634E-01
RMM: 5 -0.165766560210E+04 -0.60310E-02 -0.10439E-02 2612 0.584E-02 0.698E-01
RMM: 6 -0.165765842685E+04 0.71753E-02 -0.71204E-03 2511 0.439E-02 0.549E-01
RMM: 7 -0.165764284651E+04 0.15580E-01 -0.33264E-03 2481 0.328E-02 0.218E-01
RMM: 8 -0.165764187848E+04 0.96804E-03 -0.12325E-03 2461 0.223E-02 0.130E-01
RMM: 9 -0.165764234940E+04 -0.47092E-03 -0.94743E-04 2512 0.179E-02 0.134E-01
RMM: 10 -0.165764181571E+04 0.53369E-03 -0.54258E-04 2502 0.134E-02 0.881E-02
RMM: 11 -0.165764203073E+04 -0.21503E-03 -0.23052E-04 2382 0.857E-03 0.910E-02
RMM: 12 -0.165764157523E+04 0.45551E-03 -0.84131E-05 2185 0.513E-03 0.277E-02
RMM: 13 -0.165764156090E+04 0.14328E-04 -0.26158E-05 1596 0.298E-03 0.138E-02
RMM: 14 -0.165764155945E+04 0.14525E-05 -0.87219E-06 1381 0.171E-03
4937 T= 1473. E= -.14735933E+04 F= -.16576416E+04 E0= -.16576413E+04 EK= 0.54646E+02 SP= 0.13E+03 SK= 0.35E-02
Information: wavefunction orthogonal band 1205 0.8930
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165786447909E+04 -0.22292E+00 -0.12616E+00 2421 0.784E-01 0.533E-01
RMM: 2 -0.165789913733E+04 -0.34658E-01 -0.36114E-01 2945 0.305E-01 0.335E-01
RMM: 3 -0.165817051662E+04 -0.27138E+00 -0.60254E-02 2586 0.133E-01 0.216E+00
RMM: 4 -0.165796679055E+04 0.20373E+00 -0.21665E-02 2498 0.840E-02 0.140E+00
RMM: 5 -0.165794123215E+04 0.25558E-01 -0.13885E-02 2500 0.655E-02 0.932E-01
RMM: 6 -0.165791481106E+04 0.26421E-01 -0.70884E-03 2577 0.427E-02 0.485E-01
RMM: 7 -0.165790447594E+04 0.10335E-01 -0.43419E-03 2513 0.369E-02 0.318E-01
RMM: 8 -0.165790146542E+04 0.30105E-02 -0.13919E-03 2434 0.244E-02 0.148E-01
RMM: 9 -0.165790317950E+04 -0.17141E-02 -0.11417E-03 2503 0.202E-02 0.231E-01
RMM: 10 -0.165790254249E+04 0.63702E-03 -0.10317E-03 2558 0.168E-02 0.171E-01
RMM: 11 -0.165790125969E+04 0.12828E-02 -0.40582E-04 2464 0.122E-02 0.601E-02
RMM: 12 -0.165790115952E+04 0.10017E-03 -0.95783E-05 2232 0.633E-03 0.264E-02
RMM: 13 -0.165790113852E+04 0.21002E-04 -0.32481E-05 1641 0.304E-03 0.149E-02
RMM: 14 -0.165790113377E+04 0.47493E-05 -0.87069E-06 1382 0.176E-03
4938 T= 1483. E= -.14735872E+04 F= -.16579011E+04 E0= -.16578981E+04 EK= 0.55020E+02 SP= 0.13E+03 SK= 0.50E-02
Information: wavefunction orthogonal band 1209 0.8886
Information: wavefunction orthogonal band 1210 0.8809
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165854832376E+04 -0.64719E+00 -0.12073E+00 2422 0.763E-01 0.510E-01
RMM: 2 -0.165874630291E+04 -0.19798E+00 -0.36834E-01 2938 0.300E-01 0.203E+00
RMM: 3 -0.165860931414E+04 0.13699E+00 -0.50088E-02 2570 0.127E-01 0.909E-01
RMM: 4 -0.165883272294E+04 -0.22341E+00 -0.37470E-02 2545 0.998E-02 0.212E+00
RMM: 5 -0.165861081660E+04 0.22191E+00 -0.15285E-02 2477 0.697E-02 0.670E-01
RMM: 6 -0.165858823452E+04 0.22582E-01 -0.75687E-03 2518 0.481E-02 0.335E-01
RMM: 7 -0.165858733756E+04 0.89696E-03 -0.38998E-03 2513 0.347E-02 0.292E-01
RMM: 8 -0.165858512658E+04 0.22110E-02 -0.18018E-03 2462 0.265E-02 0.141E-01
RMM: 9 -0.165858490765E+04 0.21893E-03 -0.72007E-04 2433 0.176E-02 0.921E-02
RMM: 10 -0.165858625167E+04 -0.13440E-02 -0.63433E-04 2563 0.124E-02 0.159E-01
RMM: 11 -0.165858467398E+04 0.15777E-02 -0.29805E-04 2425 0.914E-03 0.445E-02
RMM: 12 -0.165858462671E+04 0.47270E-04 -0.79085E-05 2159 0.525E-03 0.220E-02
RMM: 13 -0.165858460989E+04 0.16828E-04 -0.26770E-05 1604 0.277E-03 0.125E-02
RMM: 14 -0.165858460530E+04 0.45904E-05 -0.83972E-06 1382 0.171E-03
4939 T= 1504. E= -.14736099E+04 F= -.16585846E+04 E0= -.16585819E+04 EK= 0.55805E+02 SP= 0.13E+03 SK= 0.56E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165929370690E+04 -0.70910E+00 -0.11488E+00 2422 0.734E-01 0.516E-01
RMM: 2 -0.165943895195E+04 -0.14525E+00 -0.35721E-01 2938 0.292E-01 0.166E+00
RMM: 3 -0.165936078238E+04 0.78170E-01 -0.46317E-02 2576 0.123E-01 0.971E-01
RMM: 4 -0.165978458722E+04 -0.42380E+00 -0.42593E-02 2549 0.101E-01 0.281E+00
RMM: 5 -0.165934018502E+04 0.44440E+00 -0.21182E-02 2489 0.810E-02 0.511E-01
RMM: 6 -0.165933500784E+04 0.51772E-02 -0.74495E-03 2523 0.500E-02 0.334E-01
RMM: 7 -0.165933210187E+04 0.29060E-02 -0.35658E-03 2574 0.307E-02 0.242E-01
RMM: 8 -0.165933070563E+04 0.13962E-02 -0.18390E-03 2476 0.242E-02 0.179E-01
RMM: 9 -0.165933179899E+04 -0.10934E-02 -0.11413E-03 2507 0.196E-02 0.208E-01
RMM: 10 -0.165933109961E+04 0.69937E-03 -0.90276E-04 2556 0.152E-02 0.178E-01
RMM: 11 -0.165932975851E+04 0.13411E-02 -0.34114E-04 2427 0.115E-02 0.462E-02
RMM: 12 -0.165932971920E+04 0.39302E-04 -0.90139E-05 2222 0.599E-03 0.261E-02
RMM: 13 -0.165932970519E+04 0.14017E-04 -0.34871E-05 1669 0.322E-03 0.174E-02
RMM: 14 -0.165932969471E+04 0.10475E-04 -0.10330E-05 1384 0.195E-03 0.929E-03
RMM: 15 -0.165932969354E+04 0.11732E-05 -0.45245E-06 1333 0.130E-03
4940 T= 1527. E= -.14736478E+04 F= -.16593297E+04 E0= -.16593290E+04 EK= 0.56635E+02 SP= 0.13E+03 SK= 0.44E-02
Information: wavefunction orthogonal band 1204 0.8949
Information: wavefunction orthogonal band 1205 0.8973
Information: wavefunction orthogonal band 1207 0.8803
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165960753402E+04 -0.27784E+00 -0.12079E+00 2421 0.772E-01 0.572E-01
RMM: 2 -0.165968969732E+04 -0.82163E-01 -0.33669E-01 2924 0.298E-01 0.934E-01
RMM: 3 -0.165975469375E+04 -0.64996E-01 -0.53286E-02 2577 0.128E-01 0.150E+00
RMM: 4 -0.165987937509E+04 -0.12468E+00 -0.31193E-02 2495 0.980E-02 0.250E+00
RMM: 5 -0.165967839525E+04 0.20098E+00 -0.13206E-02 2496 0.675E-02 0.888E-01
RMM: 6 -0.165964363345E+04 0.34762E-01 -0.74100E-03 2495 0.494E-02 0.306E-01
RMM: 7 -0.165964315893E+04 0.47452E-03 -0.27609E-03 2530 0.310E-02 0.229E-01
RMM: 8 -0.165964657596E+04 -0.34170E-02 -0.24932E-03 2552 0.253E-02 0.327E-01
RMM: 9 -0.165964242152E+04 0.41544E-02 -0.17963E-03 2569 0.223E-02 0.155E-01
RMM: 10 -0.165964167663E+04 0.74489E-03 -0.91997E-04 2510 0.168E-02 0.117E-01
RMM: 11 -0.165964114199E+04 0.53464E-03 -0.29992E-04 2426 0.114E-02 0.463E-02
RMM: 12 -0.165964108478E+04 0.57202E-04 -0.71328E-05 2114 0.553E-03 0.203E-02
RMM: 13 -0.165964108611E+04 -0.13276E-05 -0.24626E-05 1577 0.277E-03
4941 T= 1538. E= -.14736496E+04 F= -.16596411E+04 E0= -.16596413E+04 EK= 0.57044E+02 SP= 0.13E+03 SK= 0.23E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165937647168E+04 0.26461E+00 -0.12922E+00 2421 0.798E-01 0.621E-01
RMM: 2 -0.165945519404E+04 -0.78722E-01 -0.35434E-01 2907 0.306E-01 0.942E-01
RMM: 3 -0.165961673999E+04 -0.16155E+00 -0.59923E-02 2595 0.134E-01 0.215E+00
RMM: 4 -0.166001295769E+04 -0.39622E+00 -0.53713E-02 2506 0.119E-01 0.348E+00
RMM: 5 -0.165947141490E+04 0.54154E+00 -0.31318E-02 2506 0.988E-02 0.126E+00
RMM: 6 -0.165941360244E+04 0.57812E-01 -0.11743E-02 2487 0.661E-02 0.282E-01
RMM: 7 -0.165941468684E+04 -0.10844E-02 -0.46210E-03 2544 0.385E-02 0.291E-01
RMM: 8 -0.165941318601E+04 0.15008E-02 -0.20921E-03 2450 0.280E-02 0.193E-01
RMM: 9 -0.165941701281E+04 -0.38268E-02 -0.19924E-03 2556 0.230E-02 0.263E-01
RMM: 10 -0.165941317040E+04 0.38424E-02 -0.13158E-03 2561 0.180E-02 0.131E-01
RMM: 11 -0.165941230061E+04 0.86978E-03 -0.39857E-04 2459 0.120E-02 0.534E-02
RMM: 12 -0.165941220650E+04 0.94114E-04 -0.95459E-05 2258 0.632E-03 0.210E-02
RMM: 13 -0.165941220295E+04 0.35518E-05 -0.40088E-05 1709 0.325E-03
4942 T= 1534. E= -.14736357E+04 F= -.16594122E+04 E0= -.16594105E+04 EK= 0.56893E+02 SP= 0.13E+03 SK= 0.82E-03
Information: wavefunction orthogonal band 1210 0.8757
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165881435771E+04 0.59785E+00 -0.13009E+00 2421 0.799E-01 0.561E-01
RMM: 2 -0.165887262364E+04 -0.58266E-01 -0.37052E-01 2920 0.309E-01 0.780E-01
RMM: 3 -0.165910346815E+04 -0.23084E+00 -0.60047E-02 2597 0.136E-01 0.255E+00
RMM: 4 -0.165915980614E+04 -0.56338E-01 -0.41675E-02 2503 0.110E-01 0.254E+00
RMM: 5 -0.165888958848E+04 0.27022E+00 -0.19804E-02 2487 0.801E-02 0.801E-01
RMM: 6 -0.165886091604E+04 0.28672E-01 -0.92352E-03 2520 0.549E-02 0.433E-01
RMM: 7 -0.165885492571E+04 0.59903E-02 -0.41678E-03 2519 0.351E-02 0.274E-01
RMM: 8 -0.165885343329E+04 0.14924E-02 -0.14256E-03 2435 0.239E-02 0.168E-01
RMM: 9 -0.165885737427E+04 -0.39410E-02 -0.17027E-03 2588 0.217E-02 0.264E-01
RMM: 10 -0.165885366877E+04 0.37055E-02 -0.12006E-03 2574 0.173E-02 0.135E-01
RMM: 11 -0.165885300257E+04 0.66620E-03 -0.40979E-04 2460 0.129E-02 0.595E-02
RMM: 12 -0.165885292246E+04 0.80113E-04 -0.13816E-04 2327 0.731E-03 0.369E-02
RMM: 13 -0.165885286687E+04 0.55597E-04 -0.41916E-05 1728 0.373E-03 0.155E-02
RMM: 14 -0.165885286089E+04 0.59766E-05 -0.11183E-05 1383 0.208E-03
4943 T= 1520. E= -.14736101E+04 F= -.16588529E+04 E0= -.16588480E+04 EK= 0.56392E+02 SP= 0.13E+03 SK= 0.19E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165823868516E+04 0.61418E+00 -0.13414E+00 2426 0.798E-01 0.537E-01
RMM: 2 -0.165829802651E+04 -0.59341E-01 -0.40582E-01 2957 0.314E-01 0.646E-01
RMM: 3 -0.165852643937E+04 -0.22841E+00 -0.58581E-02 2582 0.134E-01 0.221E+00
RMM: 4 -0.165854421909E+04 -0.17780E-01 -0.39978E-02 2520 0.105E-01 0.218E+00
RMM: 5 -0.165836470760E+04 0.17951E+00 -0.19828E-02 2491 0.788E-02 0.150E+00
RMM: 6 -0.165828302648E+04 0.81681E-01 -0.11433E-02 2496 0.616E-02 0.325E-01
RMM: 7 -0.165828417261E+04 -0.11461E-02 -0.46114E-03 2523 0.386E-02 0.288E-01
RMM: 8 -0.165828679690E+04 -0.26243E-02 -0.26254E-03 2517 0.273E-02 0.339E-01
RMM: 9 -0.165828212101E+04 0.46759E-02 -0.13733E-03 2491 0.204E-02 0.153E-01
RMM: 10 -0.165828163451E+04 0.48650E-03 -0.74360E-04 2488 0.166E-02 0.110E-01
RMM: 11 -0.165828132396E+04 0.31054E-03 -0.32487E-04 2437 0.119E-02 0.437E-02
RMM: 12 -0.165828132612E+04 -0.21547E-05 -0.11904E-04 2365 0.636E-03 0.379E-02
RMM: 13 -0.165828126260E+04 0.63520E-04 -0.36397E-05 1677 0.356E-03 0.165E-02
RMM: 14 -0.165828125598E+04 0.66172E-05 -0.11341E-05 1385 0.211E-03
4944 T= 1505. E= -.14735961E+04 F= -.16582813E+04 E0= -.16582742E+04 EK= 0.55848E+02 SP= 0.13E+03 SK= 0.44E-04
Information: wavefunction orthogonal band 1204 0.8928
Information: wavefunction orthogonal band 1208 0.8798
Information: wavefunction orthogonal band 1209 0.8742
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165788312337E+04 0.39814E+00 -0.13460E+00 2422 0.800E-01 0.529E-01
RMM: 2 -0.165796494276E+04 -0.81819E-01 -0.41366E-01 2959 0.314E-01 0.101E+00
RMM: 3 -0.165802703316E+04 -0.62090E-01 -0.51052E-02 2579 0.128E-01 0.158E+00
RMM: 4 -0.165840637331E+04 -0.37934E+00 -0.42280E-02 2560 0.102E-01 0.299E+00
RMM: 5 -0.165793209825E+04 0.47428E+00 -0.20221E-02 2487 0.816E-02 0.494E-01
RMM: 6 -0.165793275559E+04 -0.65734E-03 -0.82246E-03 2539 0.506E-02 0.414E-01
RMM: 7 -0.165792779804E+04 0.49576E-02 -0.30418E-03 2477 0.313E-02 0.215E-01
RMM: 8 -0.165793199210E+04 -0.41941E-02 -0.22981E-03 2546 0.245E-02 0.316E-01
RMM: 9 -0.165792748733E+04 0.45048E-02 -0.16502E-03 2549 0.217E-02 0.183E-01
RMM: 10 -0.165792651545E+04 0.97188E-03 -0.88669E-04 2500 0.173E-02 0.105E-01
RMM: 11 -0.165792617854E+04 0.33691E-03 -0.26006E-04 2390 0.108E-02 0.480E-02
RMM: 12 -0.165792612102E+04 0.57519E-04 -0.68314E-05 2086 0.531E-03 0.194E-02
RMM: 13 -0.165792611843E+04 0.25892E-05 -0.22207E-05 1540 0.271E-03
4945 T= 1496. E= -.14735819E+04 F= -.16579261E+04 E0= -.16579192E+04 EK= 0.55516E+02 SP= 0.13E+03 SK= 0.38E-04
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165793981481E+04 -0.13694E-01 -0.13495E+00 2420 0.807E-01 0.542E-01
RMM: 2 -0.165802950420E+04 -0.89689E-01 -0.41873E-01 2957 0.314E-01 0.115E+00
RMM: 3 -0.165808102368E+04 -0.51519E-01 -0.51484E-02 2618 0.129E-01 0.165E+00
RMM: 4 -0.165811068801E+04 -0.29664E-01 -0.22107E-02 2544 0.833E-02 0.144E+00
RMM: 5 -0.165799432012E+04 0.11637E+00 -0.90324E-03 2488 0.549E-02 0.559E-01
RMM: 6 -0.165798890163E+04 0.54185E-02 -0.58398E-03 2537 0.419E-02 0.421E-01
RMM: 7 -0.165798551199E+04 0.33896E-02 -0.31727E-03 2508 0.312E-02 0.299E-01
RMM: 8 -0.165798448825E+04 0.10237E-02 -0.19037E-03 2501 0.254E-02 0.232E-01
RMM: 9 -0.165798730080E+04 -0.28126E-02 -0.19721E-03 2615 0.219E-02 0.266E-01
RMM: 10 -0.165798300297E+04 0.42978E-02 -0.12631E-03 2579 0.182E-02 0.104E-01
RMM: 11 -0.165798261366E+04 0.38930E-03 -0.27712E-04 2401 0.114E-02 0.411E-02
RMM: 12 -0.165798257928E+04 0.34381E-04 -0.66750E-05 2068 0.540E-03 0.175E-02
RMM: 13 -0.165798257632E+04 0.29594E-05 -0.20507E-05 1544 0.260E-03
4946 T= 1498. E= -.14735787E+04 F= -.16579826E+04 E0= -.16579784E+04 EK= 0.55587E+02 SP= 0.13E+03 SK= 0.57E-04
Information: wavefunction orthogonal band 1202 0.8994
Information: wavefunction orthogonal band 1206 0.8761
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165851530093E+04 -0.53272E+00 -0.13335E+00 2422 0.805E-01 0.557E-01
RMM: 2 -0.165865164461E+04 -0.13634E+00 -0.40695E-01 2945 0.311E-01 0.164E+00
RMM: 3 -0.165860586796E+04 0.45777E-01 -0.52490E-02 2613 0.130E-01 0.121E+00
RMM: 4 -0.165858868164E+04 0.17186E-01 -0.16029E-02 2608 0.743E-02 0.729E-01
RMM: 5 -0.165857031237E+04 0.18369E-01 -0.65311E-03 2609 0.432E-02 0.601E-01
RMM: 6 -0.165856079556E+04 0.95168E-02 -0.41022E-03 2475 0.370E-02 0.363E-01
RMM: 7 -0.165856429150E+04 -0.34959E-02 -0.37664E-03 2579 0.313E-02 0.387E-01
RMM: 8 -0.165855821219E+04 0.60793E-02 -0.24437E-03 2556 0.254E-02 0.195E-01
RMM: 9 -0.165856023202E+04 -0.20198E-02 -0.15696E-03 2546 0.219E-02 0.245E-01
RMM: 10 -0.165855732948E+04 0.29025E-02 -0.93948E-04 2541 0.161E-02 0.124E-01
RMM: 11 -0.165855664206E+04 0.68742E-03 -0.24647E-04 2376 0.104E-02 0.327E-02
RMM: 12 -0.165855661921E+04 0.22843E-04 -0.51493E-05 1852 0.463E-03 0.156E-02
RMM: 13 -0.165855662025E+04 -0.10407E-05 -0.17181E-05 1480 0.239E-03
4947 T= 1514. E= -.14735987E+04 F= -.16585566E+04 E0= -.16585567E+04 EK= 0.56155E+02 SP= 0.13E+03 SK= 0.18E-04
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165945769817E+04 -0.90108E+00 -0.13398E+00 2422 0.797E-01 0.552E-01
RMM: 2 -0.165949906643E+04 -0.41368E-01 -0.41131E-01 2972 0.310E-01 0.355E-01
RMM: 3 -0.166026919323E+04 -0.77013E+00 -0.78670E-02 2566 0.152E-01 0.422E+00
RMM: 4 -0.165953623361E+04 0.73296E+00 -0.31064E-02 2449 0.107E-01 0.836E-01
RMM: 5 -0.165951193856E+04 0.24295E-01 -0.11399E-02 2615 0.612E-02 0.565E-01
RMM: 6 -0.165950859317E+04 0.33454E-02 -0.52413E-03 2492 0.412E-02 0.443E-01
RMM: 7 -0.165950329946E+04 0.52937E-02 -0.27034E-03 2486 0.287E-02 0.289E-01
RMM: 8 -0.165950188587E+04 0.14136E-02 -0.15713E-03 2485 0.229E-02 0.196E-01
RMM: 9 -0.165950312083E+04 -0.12350E-02 -0.13353E-03 2546 0.205E-02 0.217E-01
RMM: 10 -0.165950368090E+04 -0.56007E-03 -0.14924E-03 2670 0.183E-02 0.207E-01
RMM: 11 -0.165950096549E+04 0.27154E-02 -0.65885E-04 2533 0.134E-02 0.561E-02
RMM: 12 -0.165950087016E+04 0.95328E-04 -0.11699E-04 2272 0.721E-03 0.290E-02
RMM: 13 -0.165950086748E+04 0.26780E-05 -0.44758E-05 1759 0.356E-03
4948 T= 1538. E= -.14736320E+04 F= -.16595009E+04 E0= -.16595047E+04 EK= 0.57066E+02 SP= 0.13E+03 SK= 0.10E-03
Information: wavefunction orthogonal band 1207 0.8921
Information: wavefunction orthogonal band 1209 0.8919
Information: wavefunction orthogonal band 1210 0.8910
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166036351871E+04 -0.86265E+00 -0.13484E+00 2422 0.807E-01 0.631E-01
RMM: 2 -0.166044557863E+04 -0.82060E-01 -0.40090E-01 2942 0.313E-01 0.998E-01
RMM: 3 -0.166063163708E+04 -0.18606E+00 -0.63785E-02 2588 0.140E-01 0.241E+00
RMM: 4 -0.166105558093E+04 -0.42394E+00 -0.62388E-02 2506 0.129E-01 0.363E+00
RMM: 5 -0.166043416588E+04 0.62142E+00 -0.29193E-02 2485 0.979E-02 0.684E-01
RMM: 6 -0.166041156016E+04 0.22606E-01 -0.10596E-02 2520 0.595E-02 0.363E-01
RMM: 7 -0.166040806694E+04 0.34932E-02 -0.46902E-03 2525 0.387E-02 0.295E-01
RMM: 8 -0.166040761884E+04 0.44810E-03 -0.17610E-03 2445 0.259E-02 0.224E-01
RMM: 9 -0.166040932008E+04 -0.17012E-02 -0.16793E-03 2569 0.202E-02 0.280E-01
RMM: 10 -0.166040612954E+04 0.31905E-02 -0.10957E-03 2541 0.184E-02 0.115E-01
RMM: 11 -0.166040581278E+04 0.31675E-03 -0.36850E-04 2431 0.128E-02 0.579E-02
RMM: 12 -0.166040574762E+04 0.65162E-04 -0.10010E-04 2244 0.682E-03 0.250E-02
RMM: 13 -0.166040574451E+04 0.31114E-05 -0.43677E-05 1757 0.345E-03
4949 T= 1561. E= -.14736669E+04 F= -.16604057E+04 E0= -.16604111E+04 EK= 0.57901E+02 SP= 0.13E+03 SK= 0.14E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166080516963E+04 -0.39942E+00 -0.14347E+00 2420 0.840E-01 0.650E-01
RMM: 2 -0.166095214251E+04 -0.14697E+00 -0.41036E-01 2917 0.326E-01 0.165E+00
RMM: 3 -0.166095777192E+04 -0.56294E-02 -0.64213E-02 2611 0.142E-01 0.179E+00
RMM: 4 -0.166139914463E+04 -0.44137E+00 -0.53563E-02 2507 0.119E-01 0.317E+00
RMM: 5 -0.166085401993E+04 0.54512E+00 -0.25143E-02 2489 0.909E-02 0.489E-01
RMM: 6 -0.166085479140E+04 -0.77147E-03 -0.89864E-03 2499 0.575E-02 0.390E-01
RMM: 7 -0.166085677830E+04 -0.19869E-02 -0.54125E-03 2587 0.366E-02 0.375E-01
RMM: 8 -0.166084946740E+04 0.73109E-02 -0.27118E-03 2514 0.273E-02 0.212E-01
RMM: 9 -0.166085217966E+04 -0.27123E-02 -0.17771E-03 2529 0.234E-02 0.290E-01
RMM: 10 -0.166084951275E+04 0.26669E-02 -0.12057E-03 2550 0.180E-02 0.172E-01
RMM: 11 -0.166084830809E+04 0.12047E-02 -0.40651E-04 2441 0.131E-02 0.615E-02
RMM: 12 -0.166084825642E+04 0.51668E-04 -0.11442E-04 2285 0.707E-03 0.316E-02
RMM: 13 -0.166084823484E+04 0.21587E-04 -0.52078E-05 1835 0.380E-03 0.206E-02
RMM: 14 -0.166084822231E+04 0.12528E-04 -0.16084E-05 1449 0.242E-03 0.114E-02
RMM: 15 -0.166084821921E+04 0.31006E-05 -0.66078E-06 1375 0.157E-03
4950 T= 1570. E= -.14736765E+04 F= -.16608482E+04 E0= -.16608522E+04 EK= 0.58240E+02 SP= 0.13E+03 SK= 0.54E-02
Information: wavefunction orthogonal band 1199 0.8993
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166068239671E+04 0.16583E+00 -0.15768E+00 2422 0.876E-01 0.597E-01
RMM: 2 -0.166075914908E+04 -0.76752E-01 -0.44338E-01 2940 0.340E-01 0.934E-01
RMM: 3 -0.166096404157E+04 -0.20489E+00 -0.65702E-02 2632 0.143E-01 0.260E+00
RMM: 4 -0.166077901550E+04 0.18503E+00 -0.29066E-02 2503 0.987E-02 0.904E-01
RMM: 5 -0.166076890203E+04 0.10113E-01 -0.10810E-02 2518 0.610E-02 0.878E-01
RMM: 6 -0.166073412913E+04 0.34773E-01 -0.51644E-03 2537 0.382E-02 0.391E-01
RMM: 7 -0.166073184364E+04 0.22855E-02 -0.31574E-03 2542 0.311E-02 0.267E-01
RMM: 8 -0.166073299271E+04 -0.11491E-02 -0.23110E-03 2560 0.251E-02 0.295E-01
RMM: 9 -0.166073262304E+04 0.36967E-03 -0.20402E-03 2611 0.226E-02 0.285E-01
RMM: 10 -0.166072962721E+04 0.29958E-02 -0.11586E-03 2537 0.201E-02 0.132E-01
RMM: 11 -0.166072928730E+04 0.33990E-03 -0.42256E-04 2442 0.137E-02 0.578E-02
RMM: 12 -0.166072922390E+04 0.63401E-04 -0.11008E-04 2307 0.672E-03 0.339E-02
RMM: 13 -0.166072917674E+04 0.47168E-04 -0.40531E-05 1730 0.342E-03 0.180E-02
RMM: 14 -0.166072917102E+04 0.57122E-05 -0.12265E-05 1385 0.210E-03
4951 T= 1563. E= -.14736611E+04 F= -.16607292E+04 E0= -.16607304E+04 EK= 0.57975E+02 SP= 0.13E+03 SK= 0.12E-01
Information: wavefunction orthogonal band 1204 0.8708
Information: wavefunction orthogonal band 1205 0.8876
Information: wavefunction orthogonal band 1209 0.8898
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166019430443E+04 0.53487E+00 -0.14875E+00 2421 0.868E-01 0.588E-01
RMM: 2 -0.166024585504E+04 -0.51551E-01 -0.41338E-01 2928 0.331E-01 0.632E-01
RMM: 3 -0.166070617348E+04 -0.46032E+00 -0.71501E-02 2589 0.147E-01 0.365E+00
RMM: 4 -0.166036637693E+04 0.33980E+00 -0.33194E-02 2487 0.105E-01 0.132E+00
RMM: 5 -0.166026836430E+04 0.98013E-01 -0.13511E-02 2516 0.682E-02 0.913E-01
RMM: 6 -0.166024339401E+04 0.24970E-01 -0.81451E-03 2501 0.493E-02 0.462E-01
RMM: 7 -0.166024068724E+04 0.27068E-02 -0.41173E-03 2504 0.369E-02 0.302E-01
RMM: 8 -0.166024015296E+04 0.53427E-03 -0.18011E-03 2485 0.246E-02 0.239E-01
RMM: 9 -0.166024123916E+04 -0.10862E-02 -0.16722E-03 2572 0.205E-02 0.254E-01
RMM: 10 -0.166023814425E+04 0.30949E-02 -0.11269E-03 2540 0.198E-02 0.120E-01
RMM: 11 -0.166023789992E+04 0.24433E-03 -0.40029E-04 2435 0.134E-02 0.669E-02
RMM: 12 -0.166023779403E+04 0.10590E-03 -0.10034E-04 2275 0.672E-03 0.303E-02
RMM: 13 -0.166023778436E+04 0.96606E-05 -0.33705E-05 1653 0.323E-03
4952 T= 1544. E= -.14736404E+04 F= -.16602378E+04 E0= -.16602371E+04 EK= 0.57286E+02 SP= 0.13E+03 SK= 0.20E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165949448506E+04 0.74331E+00 -0.14181E+00 2422 0.844E-01 0.597E-01
RMM: 2 -0.165956055653E+04 -0.66071E-01 -0.40208E-01 2942 0.325E-01 0.851E-01
RMM: 3 -0.165980165785E+04 -0.24110E+00 -0.67784E-02 2553 0.145E-01 0.251E+00
RMM: 4 -0.165999067808E+04 -0.18902E+00 -0.51564E-02 2587 0.113E-01 0.290E+00
RMM: 5 -0.165961716059E+04 0.37352E+00 -0.27900E-02 2494 0.921E-02 0.121E+00
RMM: 6 -0.165954024773E+04 0.76913E-01 -0.13558E-02 2506 0.655E-02 0.375E-01
RMM: 7 -0.165953898031E+04 0.12674E-02 -0.61136E-03 2556 0.415E-02 0.298E-01
RMM: 8 -0.165953862686E+04 0.35346E-03 -0.18913E-03 2444 0.262E-02 0.251E-01
RMM: 9 -0.165953950747E+04 -0.88062E-03 -0.15899E-03 2532 0.206E-02 0.246E-01
RMM: 10 -0.165953692698E+04 0.25805E-02 -0.10025E-03 2525 0.181E-02 0.129E-01
RMM: 11 -0.165953665030E+04 0.27667E-03 -0.43091E-04 2466 0.133E-02 0.652E-02
RMM: 12 -0.165953656320E+04 0.87106E-04 -0.15909E-04 2321 0.791E-03 0.465E-02
RMM: 13 -0.165953648573E+04 0.77464E-04 -0.48622E-05 1855 0.441E-03 0.202E-02
RMM: 14 -0.165953647814E+04 0.75968E-05 -0.17223E-05 1460 0.250E-03
4953 T= 1518. E= -.14736358E+04 F= -.16595365E+04 E0= -.16595347E+04 EK= 0.56332E+02 SP= 0.13E+03 SK= 0.25E-01
Information: wavefunction orthogonal band 1210 0.8757
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165859845409E+04 0.93803E+00 -0.14178E+00 2420 0.846E-01 0.585E-01
RMM: 2 -0.165886568596E+04 -0.26723E+00 -0.40461E-01 2923 0.328E-01 0.254E+00
RMM: 3 -0.165866882207E+04 0.19686E+00 -0.59810E-02 2560 0.141E-01 0.102E+00
RMM: 4 -0.165870830153E+04 -0.39479E-01 -0.22399E-02 2638 0.850E-02 0.105E+00
RMM: 5 -0.165865453645E+04 0.53765E-01 -0.86403E-03 2489 0.508E-02 0.603E-01
RMM: 6 -0.165864573399E+04 0.88025E-02 -0.58358E-03 2516 0.412E-02 0.406E-01
RMM: 7 -0.165864146186E+04 0.42721E-02 -0.28567E-03 2477 0.310E-02 0.298E-01
RMM: 8 -0.165864291790E+04 -0.14560E-02 -0.22402E-03 2528 0.269E-02 0.292E-01
RMM: 9 -0.165864214631E+04 0.77159E-03 -0.17957E-03 2569 0.223E-02 0.217E-01
RMM: 10 -0.165864031752E+04 0.18288E-02 -0.11121E-03 2559 0.171E-02 0.128E-01
RMM: 11 -0.165863944466E+04 0.87286E-03 -0.32301E-04 2427 0.114E-02 0.433E-02
RMM: 12 -0.165863939877E+04 0.45889E-04 -0.73688E-05 2114 0.551E-03 0.197E-02
RMM: 13 -0.165863939568E+04 0.30946E-05 -0.28972E-05 1610 0.283E-03
4954 T= 1487. E= -.14736308E+04 F= -.16586394E+04 E0= -.16586353E+04 EK= 0.55171E+02 SP= 0.13E+03 SK= 0.25E-01
Information: wavefunction orthogonal band 1207 0.8831
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165760199342E+04 0.10374E+01 -0.14963E+00 2421 0.870E-01 0.607E-01
RMM: 2 -0.165779455830E+04 -0.19256E+00 -0.41598E-01 2924 0.332E-01 0.206E+00
RMM: 3 -0.165770138645E+04 0.93172E-01 -0.58928E-02 2585 0.139E-01 0.135E+00
RMM: 4 -0.165774310119E+04 -0.41715E-01 -0.37606E-02 2532 0.104E-01 0.154E+00
RMM: 5 -0.165772620902E+04 0.16892E-01 -0.17983E-02 2482 0.753E-02 0.115E+00
RMM: 6 -0.165764931232E+04 0.76897E-01 -0.70133E-03 2506 0.463E-02 0.371E-01
RMM: 7 -0.165764752879E+04 0.17835E-02 -0.47808E-03 2565 0.364E-02 0.316E-01
RMM: 8 -0.165765243251E+04 -0.49037E-02 -0.34040E-03 2555 0.302E-02 0.380E-01
RMM: 9 -0.165764631179E+04 0.61207E-02 -0.23656E-03 2555 0.257E-02 0.220E-01
RMM: 10 -0.165764463521E+04 0.16766E-02 -0.11170E-03 2486 0.207E-02 0.112E-01
RMM: 11 -0.165764435652E+04 0.27869E-03 -0.35487E-04 2411 0.125E-02 0.581E-02
RMM: 12 -0.165764427643E+04 0.80084E-04 -0.10223E-04 2284 0.654E-03 0.294E-02
RMM: 13 -0.165764424738E+04 0.29049E-04 -0.37334E-05 1697 0.339E-03 0.161E-02
RMM: 14 -0.165764423903E+04 0.83509E-05 -0.11257E-05 1382 0.205E-03
4955 T= 1454. E= -.14736090E+04 F= -.16576442E+04 E0= -.16576361E+04 EK= 0.53946E+02 SP= 0.13E+03 SK= 0.20E-01
Information: wavefunction orthogonal band 1206 0.8947
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165680160890E+04 0.84264E+00 -0.14941E+00 2422 0.856E-01 0.593E-01
RMM: 2 -0.165704678131E+04 -0.24517E+00 -0.43570E-01 2915 0.334E-01 0.243E+00
RMM: 3 -0.165688002480E+04 0.16676E+00 -0.61616E-02 2571 0.142E-01 0.108E+00
RMM: 4 -0.165706824997E+04 -0.18823E+00 -0.46373E-02 2494 0.115E-01 0.239E+00
RMM: 5 -0.165691815588E+04 0.15009E+00 -0.21866E-02 2488 0.824E-02 0.973E-01
RMM: 6 -0.165685137932E+04 0.66777E-01 -0.88186E-03 2505 0.529E-02 0.375E-01
RMM: 7 -0.165684814679E+04 0.32325E-02 -0.45738E-03 2501 0.385E-02 0.279E-01
RMM: 8 -0.165684675238E+04 0.13944E-02 -0.17221E-03 2426 0.266E-02 0.181E-01
RMM: 9 -0.165684795075E+04 -0.11984E-02 -0.13804E-03 2517 0.214E-02 0.184E-01
RMM: 10 -0.165684832037E+04 -0.36962E-03 -0.12113E-03 2583 0.172E-02 0.195E-01
RMM: 11 -0.165684611909E+04 0.22013E-02 -0.50936E-04 2456 0.134E-02 0.676E-02
RMM: 12 -0.165684601980E+04 0.99292E-04 -0.15570E-04 2340 0.754E-03 0.384E-02
RMM: 13 -0.165684596074E+04 0.59056E-04 -0.46186E-05 1730 0.391E-03 0.145E-02
RMM: 14 -0.165684595764E+04 0.31019E-05 -0.13058E-05 1395 0.222E-03
4956 T= 1428. E= -.14735784E+04 F= -.16568460E+04 E0= -.16568350E+04 EK= 0.52971E+02 SP= 0.13E+03 SK= 0.12E-01
Information: wavefunction orthogonal band 1209 0.8850
Information: wavefunction orthogonal band 1210 0.8838
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165653249238E+04 0.31347E+00 -0.13824E+00 2422 0.818E-01 0.551E-01
RMM: 2 -0.165659215394E+04 -0.59662E-01 -0.40904E-01 2962 0.319E-01 0.792E-01
RMM: 3 -0.165677599240E+04 -0.18384E+00 -0.53746E-02 2586 0.131E-01 0.240E+00
RMM: 4 -0.165677249464E+04 0.34978E-02 -0.32073E-02 2482 0.101E-01 0.215E+00
RMM: 5 -0.165659791866E+04 0.17458E+00 -0.13675E-02 2464 0.705E-02 0.604E-01
RMM: 6 -0.165658107182E+04 0.16847E-01 -0.66244E-03 2506 0.459E-02 0.367E-01
RMM: 7 -0.165657849308E+04 0.25787E-02 -0.32954E-03 2506 0.321E-02 0.290E-01
RMM: 8 -0.165658182004E+04 -0.33270E-02 -0.28124E-03 2560 0.261E-02 0.342E-01
RMM: 9 -0.165657609440E+04 0.57256E-02 -0.17570E-03 2534 0.228E-02 0.176E-01
RMM: 10 -0.165657553438E+04 0.56002E-03 -0.86280E-04 2490 0.180E-02 0.106E-01
RMM: 11 -0.165657526503E+04 0.26935E-03 -0.30531E-04 2400 0.117E-02 0.611E-02
RMM: 12 -0.165657516467E+04 0.10036E-03 -0.92152E-05 2252 0.606E-03 0.290E-02
RMM: 13 -0.165657514422E+04 0.20447E-04 -0.31963E-05 1648 0.307E-03 0.185E-02
RMM: 14 -0.165657513299E+04 0.11236E-04 -0.94245E-06 1382 0.188E-03 0.965E-03
RMM: 15 -0.165657513303E+04 -0.39174E-07 -0.43432E-06 1345 0.128E-03
4957 T= 1417. E= -.14735629E+04 F= -.16565751E+04 E0= -.16565643E+04 EK= 0.52575E+02 SP= 0.13E+03 SK= 0.45E-02
Information: wavefunction orthogonal band 1196 0.8993
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165692147831E+04 -0.34635E+00 -0.13198E+00 2421 0.808E-01 0.541E-01
RMM: 2 -0.165696107229E+04 -0.39594E-01 -0.38332E-01 2948 0.311E-01 0.374E-01
RMM: 3 -0.165757769563E+04 -0.61662E+00 -0.72135E-02 2572 0.145E-01 0.388E+00
RMM: 4 -0.165705941631E+04 0.51828E+00 -0.31690E-02 2450 0.107E-01 0.143E+00
RMM: 5 -0.165697706541E+04 0.82351E-01 -0.12369E-02 2535 0.666E-02 0.588E-01
RMM: 6 -0.165696937309E+04 0.76923E-02 -0.78322E-03 2554 0.451E-02 0.443E-01
RMM: 7 -0.165696495036E+04 0.44227E-02 -0.31118E-03 2454 0.333E-02 0.331E-01
RMM: 8 -0.165696389149E+04 0.10589E-02 -0.17759E-03 2479 0.245E-02 0.269E-01
RMM: 9 -0.165696419642E+04 -0.30493E-03 -0.17493E-03 2588 0.210E-02 0.229E-01
RMM: 10 -0.165696196702E+04 0.22294E-02 -0.10979E-03 2554 0.183E-02 0.132E-01
RMM: 11 -0.165696154077E+04 0.42625E-03 -0.41977E-04 2456 0.131E-02 0.622E-02
RMM: 12 -0.165696146264E+04 0.78131E-04 -0.12280E-04 2288 0.710E-03 0.395E-02
RMM: 13 -0.165696140848E+04 0.54160E-04 -0.39427E-05 1696 0.359E-03 0.184E-02
RMM: 14 -0.165696140223E+04 0.62506E-05 -0.11648E-05 1385 0.211E-03
4958 T= 1425. E= -.14735777E+04 F= -.16569614E+04 E0= -.16569521E+04 EK= 0.52877E+02 SP= 0.13E+03 SK= 0.55E-03
Information: wavefunction orthogonal band 1203 0.8815
Information: wavefunction orthogonal band 1206 0.8785
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165782008539E+04 -0.85868E+00 -0.12621E+00 2422 0.796E-01 0.579E-01
RMM: 2 -0.165786052380E+04 -0.40438E-01 -0.35237E-01 2923 0.304E-01 0.514E-01
RMM: 3 -0.165839086847E+04 -0.53034E+00 -0.67200E-02 2551 0.142E-01 0.383E+00
RMM: 4 -0.165794908998E+04 0.44178E+00 -0.31335E-02 2484 0.103E-01 0.115E+00
RMM: 5 -0.165789168517E+04 0.57405E-01 -0.12997E-02 2541 0.658E-02 0.880E-01
RMM: 6 -0.165786209141E+04 0.29594E-01 -0.76610E-03 2490 0.471E-02 0.459E-01
RMM: 7 -0.165785937908E+04 0.27123E-02 -0.43087E-03 2509 0.369E-02 0.310E-01
RMM: 8 -0.165785787675E+04 0.15023E-02 -0.15855E-03 2441 0.253E-02 0.193E-01
RMM: 9 -0.165786093757E+04 -0.30608E-02 -0.16015E-03 2564 0.208E-02 0.252E-01
RMM: 10 -0.165785786994E+04 0.30676E-02 -0.14352E-03 2598 0.192E-02 0.176E-01
RMM: 11 -0.165785685512E+04 0.10148E-02 -0.56762E-04 2480 0.149E-02 0.669E-02
RMM: 12 -0.165785678068E+04 0.74443E-04 -0.16977E-04 2321 0.811E-03 0.453E-02
RMM: 13 -0.165785670023E+04 0.80453E-04 -0.49307E-05 1825 0.427E-03 0.178E-02
RMM: 14 -0.165785669509E+04 0.51398E-05 -0.14003E-05 1415 0.229E-03
4959 T= 1449. E= -.14735982E+04 F= -.16578567E+04 E0= -.16578481E+04 EK= 0.53747E+02 SP= 0.13E+03 SK= 0.13E-03
Information: wavefunction orthogonal band 1209 0.8756
Information: wavefunction orthogonal band 1210 0.8891
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165891843929E+04 -0.10617E+01 -0.12765E+00 2422 0.798E-01 0.572E-01
RMM: 2 -0.165896176716E+04 -0.43328E-01 -0.35493E-01 2926 0.307E-01 0.566E-01
RMM: 3 -0.165942637688E+04 -0.46461E+00 -0.64299E-02 2563 0.139E-01 0.368E+00
RMM: 4 -0.165904407422E+04 0.38230E+00 -0.35534E-02 2461 0.110E-01 0.154E+00
RMM: 5 -0.165901506141E+04 0.29013E-01 -0.15263E-02 2490 0.741E-02 0.935E-01
RMM: 6 -0.165895980474E+04 0.55257E-01 -0.67478E-03 2555 0.436E-02 0.335E-01
RMM: 7 -0.165895808478E+04 0.17200E-02 -0.35264E-03 2492 0.341E-02 0.289E-01
RMM: 8 -0.165895750858E+04 0.57619E-03 -0.16445E-03 2469 0.245E-02 0.201E-01
RMM: 9 -0.165896018192E+04 -0.26733E-02 -0.18585E-03 2590 0.213E-02 0.296E-01
RMM: 10 -0.165895603151E+04 0.41504E-02 -0.12641E-03 2556 0.197E-02 0.131E-01
RMM: 11 -0.165895568235E+04 0.34916E-03 -0.42513E-04 2432 0.135E-02 0.670E-02
RMM: 12 -0.165895560697E+04 0.75384E-04 -0.11220E-04 2270 0.711E-03 0.266E-02
RMM: 13 -0.165895559600E+04 0.10973E-04 -0.45777E-05 1773 0.341E-03 0.183E-02
RMM: 14 -0.165895558834E+04 0.76557E-05 -0.10546E-05 1391 0.195E-03
4960 T= 1479. E= -.14736252E+04 F= -.16589556E+04 E0= -.16589475E+04 EK= 0.54860E+02 SP= 0.13E+03 SK= 0.98E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165986409174E+04 -0.90850E+00 -0.13576E+00 2423 0.819E-01 0.575E-01
RMM: 2 -0.165990539301E+04 -0.41301E-01 -0.38412E-01 2942 0.316E-01 0.435E-01
RMM: 3 -0.166046938985E+04 -0.56400E+00 -0.77592E-02 2543 0.151E-01 0.368E+00
RMM: 4 -0.166005176307E+04 0.41763E+00 -0.39427E-02 2468 0.115E-01 0.218E+00
RMM: 5 -0.165997954276E+04 0.72220E-01 -0.19573E-02 2515 0.805E-02 0.104E+00
RMM: 6 -0.165990898738E+04 0.70555E-01 -0.92137E-03 2540 0.521E-02 0.366E-01
RMM: 7 -0.165990675573E+04 0.22317E-02 -0.43998E-03 2519 0.373E-02 0.277E-01
RMM: 8 -0.165990480829E+04 0.19474E-02 -0.16677E-03 2448 0.255E-02 0.184E-01
RMM: 9 -0.165990448506E+04 0.32323E-03 -0.10111E-03 2449 0.202E-02 0.133E-01
RMM: 10 -0.165990709735E+04 -0.26123E-02 -0.11683E-03 2597 0.181E-02 0.230E-01
RMM: 11 -0.165990428738E+04 0.28100E-02 -0.55800E-04 2495 0.127E-02 0.623E-02
RMM: 12 -0.165990411705E+04 0.17033E-03 -0.12921E-04 2288 0.749E-03 0.255E-02
RMM: 13 -0.165990410985E+04 0.71993E-05 -0.43468E-05 1733 0.344E-03
4961 T= 1506. E= -.14736383E+04 F= -.16599041E+04 E0= -.16598975E+04 EK= 0.55857E+02 SP= 0.13E+03 SK= 0.13E-02
Information: wavefunction orthogonal band 1199 0.8803
Information: wavefunction orthogonal band 1207 0.8963
Information: wavefunction orthogonal band 1208 0.8951
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166046758480E+04 -0.56347E+00 -0.12804E+00 2422 0.800E-01 0.562E-01
RMM: 2 -0.166051902268E+04 -0.51438E-01 -0.35560E-01 2929 0.305E-01 0.706E-01
RMM: 3 -0.166076518622E+04 -0.24616E+00 -0.56777E-02 2586 0.132E-01 0.271E+00
RMM: 4 -0.166077991651E+04 -0.14730E-01 -0.39134E-02 2482 0.109E-01 0.251E+00
RMM: 5 -0.166053446393E+04 0.24545E+00 -0.17139E-02 2477 0.783E-02 0.690E-01
RMM: 6 -0.166050914495E+04 0.25319E-01 -0.79310E-03 2509 0.506E-02 0.342E-01
RMM: 7 -0.166050666766E+04 0.24773E-02 -0.32575E-03 2511 0.334E-02 0.255E-01
RMM: 8 -0.166050882486E+04 -0.21572E-02 -0.23253E-03 2523 0.259E-02 0.301E-01
RMM: 9 -0.166050664600E+04 0.21789E-02 -0.17643E-03 2553 0.218E-02 0.240E-01
RMM: 10 -0.166050491226E+04 0.17337E-02 -0.11501E-03 2535 0.195E-02 0.132E-01
RMM: 11 -0.166050456456E+04 0.34770E-03 -0.38169E-04 2421 0.131E-02 0.692E-02
RMM: 12 -0.166050445641E+04 0.10816E-03 -0.99886E-05 2255 0.675E-03 0.280E-02
RMM: 13 -0.166050444741E+04 0.90006E-05 -0.29026E-05 1624 0.318E-03
4962 T= 1523. E= -.14736429E+04 F= -.16605044E+04 E0= -.16605013E+04 EK= 0.56510E+02 SP= 0.13E+03 SK= 0.76E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166065578522E+04 -0.15133E+00 -0.12619E+00 2423 0.779E-01 0.553E-01
RMM: 2 -0.166069489025E+04 -0.39105E-01 -0.37044E-01 2953 0.303E-01 0.444E-01
RMM: 3 -0.166118354612E+04 -0.48866E+00 -0.69784E-02 2553 0.143E-01 0.348E+00
RMM: 4 -0.166083991076E+04 0.34364E+00 -0.33660E-02 2488 0.104E-01 0.151E+00
RMM: 5 -0.166074347940E+04 0.96431E-01 -0.15769E-02 2563 0.710E-02 0.117E+00
RMM: 6 -0.166069841949E+04 0.45060E-01 -0.91422E-03 2484 0.534E-02 0.382E-01
RMM: 7 -0.166069737151E+04 0.10480E-02 -0.40278E-03 2485 0.377E-02 0.331E-01
RMM: 8 -0.166069707831E+04 0.29319E-03 -0.21549E-03 2488 0.270E-02 0.298E-01
RMM: 9 -0.166069636717E+04 0.71115E-03 -0.18256E-03 2559 0.219E-02 0.225E-01
RMM: 10 -0.166069438862E+04 0.19785E-02 -0.10570E-03 2519 0.188E-02 0.130E-01
RMM: 11 -0.166069403111E+04 0.35751E-03 -0.38344E-04 2420 0.130E-02 0.649E-02
RMM: 12 -0.166069396497E+04 0.66139E-04 -0.10472E-04 2260 0.684E-03 0.292E-02
RMM: 13 -0.166069394702E+04 0.17946E-04 -0.38001E-05 1691 0.332E-03 0.172E-02
RMM: 14 -0.166069394172E+04 0.53013E-05 -0.10563E-05 1388 0.194E-03
4963 T= 1529. E= -.14736479E+04 F= -.16606939E+04 E0= -.16606953E+04 EK= 0.56730E+02 SP= 0.13E+03 SK= 0.17E-03
Information: wavefunction orthogonal band 1204 0.8945
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166045157611E+04 0.24237E+00 -0.13199E+00 2423 0.784E-01 0.541E-01
RMM: 2 -0.166053890032E+04 -0.87324E-01 -0.41574E-01 2971 0.310E-01 0.112E+00
RMM: 3 -0.166059333313E+04 -0.54433E-01 -0.49329E-02 2584 0.126E-01 0.171E+00
RMM: 4 -0.166087836840E+04 -0.28504E+00 -0.41489E-02 2547 0.103E-01 0.272E+00
RMM: 5 -0.166050182179E+04 0.37655E+00 -0.18677E-02 2475 0.794E-02 0.466E-01
RMM: 6 -0.166050134680E+04 0.47500E-03 -0.84177E-03 2546 0.503E-02 0.439E-01
RMM: 7 -0.166049856752E+04 0.27793E-02 -0.45545E-03 2499 0.367E-02 0.348E-01
RMM: 8 -0.166049474174E+04 0.38258E-02 -0.17814E-03 2435 0.271E-02 0.173E-01
RMM: 9 -0.166049512404E+04 -0.38230E-03 -0.10432E-03 2486 0.199E-02 0.157E-01
RMM: 10 -0.166049676272E+04 -0.16387E-02 -0.11140E-03 2603 0.164E-02 0.213E-01
RMM: 11 -0.166049409783E+04 0.26649E-02 -0.56923E-04 2498 0.133E-02 0.721E-02
RMM: 12 -0.166049405348E+04 0.44354E-04 -0.14391E-04 2320 0.735E-03 0.444E-02
RMM: 13 -0.166049397080E+04 0.82676E-04 -0.41027E-05 1713 0.386E-03 0.162E-02
RMM: 14 -0.166049396661E+04 0.41934E-05 -0.12363E-05 1402 0.211E-03
4964 T= 1524. E= -.14736468E+04 F= -.16604940E+04 E0= -.16604994E+04 EK= 0.56539E+02 SP= 0.13E+03 SK= 0.27E-05
Information: wavefunction orthogonal band 1201 0.8806
Information: wavefunction orthogonal band 1208 0.8802
Information: wavefunction orthogonal band 1210 0.8779
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165993766660E+04 0.55630E+00 -0.12803E+00 2425 0.780E-01 0.556E-01
RMM: 2 -0.166003211287E+04 -0.94446E-01 -0.38767E-01 2955 0.305E-01 0.126E+00
RMM: 3 -0.166006657956E+04 -0.34467E-01 -0.49226E-02 2584 0.126E-01 0.164E+00
RMM: 4 -0.166023904478E+04 -0.17247E+00 -0.34752E-02 2573 0.941E-02 0.212E+00
RMM: 5 -0.165999339607E+04 0.24565E+00 -0.16009E-02 2486 0.713E-02 0.632E-01
RMM: 6 -0.165998048109E+04 0.12915E-01 -0.73800E-03 2518 0.477E-02 0.380E-01
RMM: 7 -0.165997994034E+04 0.54075E-03 -0.39534E-03 2533 0.345E-02 0.303E-01
RMM: 8 -0.165997855886E+04 0.13815E-02 -0.20117E-03 2477 0.271E-02 0.200E-01
RMM: 9 -0.165998358848E+04 -0.50296E-02 -0.20778E-03 2595 0.228E-02 0.297E-01
RMM: 10 -0.165997775207E+04 0.58364E-02 -0.14252E-03 2578 0.196E-02 0.142E-01
RMM: 11 -0.165997723903E+04 0.51304E-03 -0.41107E-04 2420 0.132E-02 0.601E-02
RMM: 12 -0.165997715463E+04 0.84395E-04 -0.10610E-04 2239 0.667E-03 0.274E-02
RMM: 13 -0.165997714542E+04 0.92076E-05 -0.39596E-05 1700 0.330E-03
4965 T= 1510. E= -.14736405E+04 F= -.16599771E+04 E0= -.16599861E+04 EK= 0.56015E+02 SP= 0.13E+03 SK= 0.12E-03
Information: wavefunction orthogonal band 1206 0.8869
Information: wavefunction orthogonal band 1209 0.8814
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165922672823E+04 0.75043E+00 -0.11731E+00 2420 0.766E-01 0.582E-01
RMM: 2 -0.165936847547E+04 -0.14175E+00 -0.33414E-01 2936 0.294E-01 0.180E+00
RMM: 3 -0.165931662349E+04 0.51852E-01 -0.49639E-02 2597 0.126E-01 0.135E+00
RMM: 4 -0.165927162313E+04 0.45000E-01 -0.13470E-02 2599 0.713E-02 0.467E-01
RMM: 5 -0.165929131329E+04 -0.19690E-01 -0.70090E-03 2596 0.434E-02 0.763E-01
RMM: 6 -0.165927157559E+04 0.19738E-01 -0.52589E-03 2548 0.365E-02 0.458E-01
RMM: 7 -0.165926332525E+04 0.82503E-02 -0.41655E-03 2563 0.348E-02 0.328E-01
RMM: 8 -0.165926254179E+04 0.78346E-03 -0.22529E-03 2514 0.272E-02 0.220E-01
RMM: 9 -0.165926367369E+04 -0.11319E-02 -0.16782E-03 2557 0.210E-02 0.283E-01
RMM: 10 -0.165926061154E+04 0.30621E-02 -0.94419E-04 2512 0.174E-02 0.119E-01
RMM: 11 -0.165926021392E+04 0.39762E-03 -0.27602E-04 2346 0.110E-02 0.495E-02
RMM: 12 -0.165926014953E+04 0.64397E-04 -0.67774E-05 2098 0.540E-03 0.235E-02
RMM: 13 -0.165926014060E+04 0.89250E-05 -0.22647E-05 1566 0.274E-03
4966 T= 1490. E= -.14736243E+04 F= -.16592601E+04 E0= -.16592727E+04 EK= 0.55291E+02 SP= 0.13E+03 SK= 0.12E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165849972496E+04 0.76042E+00 -0.11824E+00 2422 0.772E-01 0.588E-01
RMM: 2 -0.165855057725E+04 -0.50852E-01 -0.32360E-01 2932 0.293E-01 0.702E-01
RMM: 3 -0.165880647683E+04 -0.25590E+00 -0.60119E-02 2581 0.133E-01 0.248E+00
RMM: 4 -0.165901803951E+04 -0.21156E+00 -0.46137E-02 2542 0.108E-01 0.298E+00
RMM: 5 -0.165858321494E+04 0.43482E+00 -0.26256E-02 2500 0.911E-02 0.119E+00
RMM: 6 -0.165853569939E+04 0.47516E-01 -0.12319E-02 2497 0.646E-02 0.337E-01
RMM: 7 -0.165853559344E+04 0.10595E-03 -0.52503E-03 2551 0.403E-02 0.308E-01
RMM: 8 -0.165853306061E+04 0.25328E-02 -0.17941E-03 2440 0.261E-02 0.163E-01
RMM: 9 -0.165853501190E+04 -0.19513E-02 -0.13654E-03 2532 0.200E-02 0.221E-01
RMM: 10 -0.165853390689E+04 0.11050E-02 -0.11941E-03 2590 0.173E-02 0.211E-01
RMM: 11 -0.165853240727E+04 0.14996E-02 -0.51756E-04 2488 0.137E-02 0.652E-02
RMM: 12 -0.165853235339E+04 0.53873E-04 -0.13628E-04 2303 0.760E-03 0.305E-02
RMM: 13 -0.165853233106E+04 0.22330E-04 -0.37896E-05 1700 0.371E-03 0.169E-02
RMM: 14 -0.165853232608E+04 0.49830E-05 -0.14845E-05 1439 0.216E-03
4967 T= 1471. E= -.14736113E+04 F= -.16585323E+04 E0= -.16585477E+04 EK= 0.54563E+02 SP= 0.13E+03 SK= 0.16E-06
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165793977950E+04 0.59255E+00 -0.12373E+00 2422 0.784E-01 0.591E-01
RMM: 2 -0.165802049051E+04 -0.80711E-01 -0.36139E-01 2933 0.302E-01 0.949E-01
RMM: 3 -0.165812825485E+04 -0.10776E+00 -0.57276E-02 2576 0.132E-01 0.183E+00
RMM: 4 -0.165865905360E+04 -0.53080E+00 -0.54724E-02 2536 0.117E-01 0.397E+00
RMM: 5 -0.165798113740E+04 0.67792E+00 -0.28135E-02 2489 0.979E-02 0.534E-01
RMM: 6 -0.165798142678E+04 -0.28937E-03 -0.98028E-03 2501 0.623E-02 0.373E-01
RMM: 7 -0.165798561009E+04 -0.41833E-02 -0.54739E-03 2538 0.377E-02 0.394E-01
RMM: 8 -0.165797766653E+04 0.79436E-02 -0.26598E-03 2487 0.286E-02 0.202E-01
RMM: 9 -0.165797666872E+04 0.99782E-03 -0.10424E-03 2439 0.208E-02 0.134E-01
RMM: 10 -0.165797664227E+04 0.26449E-04 -0.48453E-04 2431 0.146E-02 0.799E-02
RMM: 11 -0.165797729203E+04 -0.64976E-03 -0.42982E-04 2513 0.105E-02 0.137E-01
RMM: 12 -0.165797645134E+04 0.84069E-03 -0.18876E-04 2363 0.764E-03 0.340E-02
RMM: 13 -0.165797642492E+04 0.26421E-04 -0.54169E-05 1865 0.418E-03 0.184E-02
RMM: 14 -0.165797641723E+04 0.76942E-05 -0.18372E-05 1493 0.231E-03
4968 T= 1456. E= -.14736043E+04 F= -.16579764E+04 E0= -.16579948E+04 EK= 0.54026E+02 SP= 0.13E+03 SK= 0.39E-03
Information: wavefunction orthogonal band 1209 0.8895
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165766933548E+04 0.30709E+00 -0.13108E+00 2422 0.803E-01 0.590E-01
RMM: 2 -0.165776503164E+04 -0.95696E-01 -0.39669E-01 2943 0.313E-01 0.109E+00
RMM: 3 -0.165785441354E+04 -0.89382E-01 -0.57083E-02 2566 0.134E-01 0.196E+00
RMM: 4 -0.165830408323E+04 -0.44967E+00 -0.54167E-02 2546 0.115E-01 0.341E+00
RMM: 5 -0.165772530113E+04 0.57878E+00 -0.30921E-02 2502 0.991E-02 0.729E-01
RMM: 6 -0.165771507763E+04 0.10224E-01 -0.96433E-03 2500 0.593E-02 0.375E-01
RMM: 7 -0.165771439659E+04 0.68105E-03 -0.38599E-03 2467 0.366E-02 0.330E-01
RMM: 8 -0.165771415812E+04 0.23847E-03 -0.25353E-03 2497 0.285E-02 0.276E-01
RMM: 9 -0.165771322813E+04 0.92999E-03 -0.21318E-03 2579 0.230E-02 0.253E-01
RMM: 10 -0.165771103011E+04 0.21980E-02 -0.11285E-03 2540 0.178E-02 0.119E-01
RMM: 11 -0.165771039372E+04 0.63639E-03 -0.37081E-04 2449 0.119E-02 0.561E-02
RMM: 12 -0.165771029960E+04 0.94126E-04 -0.10669E-04 2266 0.687E-03 0.291E-02
RMM: 13 -0.165771029040E+04 0.91993E-05 -0.38437E-05 1689 0.354E-03
4969 T= 1450. E= -.14736055E+04 F= -.16577103E+04 E0= -.16577326E+04 EK= 0.53810E+02 SP= 0.13E+03 SK= 0.21E-02
Information: wavefunction orthogonal band 1207 0.8889
Information: wavefunction orthogonal band 1208 0.8903
Information: wavefunction orthogonal band 1210 0.8809
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165769543844E+04 0.14861E-01 -0.13571E+00 2421 0.824E-01 0.593E-01
RMM: 2 -0.165775343846E+04 -0.58000E-01 -0.38701E-01 2936 0.316E-01 0.821E-01
RMM: 3 -0.165801967200E+04 -0.26623E+00 -0.64510E-02 2561 0.142E-01 0.269E+00
RMM: 4 -0.165814715755E+04 -0.12749E+00 -0.47596E-02 2593 0.111E-01 0.267E+00
RMM: 5 -0.165777079080E+04 0.37637E+00 -0.24685E-02 2498 0.875E-02 0.896E-01
RMM: 6 -0.165773913126E+04 0.31660E-01 -0.10609E-02 2498 0.589E-02 0.353E-01
RMM: 7 -0.165773833438E+04 0.79688E-03 -0.47445E-03 2565 0.374E-02 0.291E-01
RMM: 8 -0.165773952514E+04 -0.11908E-02 -0.27864E-03 2522 0.279E-02 0.288E-01
RMM: 9 -0.165773874957E+04 0.77557E-03 -0.19952E-03 2555 0.226E-02 0.276E-01
RMM: 10 -0.165773604650E+04 0.27031E-02 -0.11950E-03 2509 0.208E-02 0.143E-01
RMM: 11 -0.165773572185E+04 0.32466E-03 -0.46252E-04 2433 0.144E-02 0.782E-02
RMM: 12 -0.165773554188E+04 0.17996E-03 -0.12288E-04 2286 0.762E-03 0.338E-02
RMM: 13 -0.165773553669E+04 0.51952E-05 -0.44696E-05 1790 0.391E-03
4970 T= 1454. E= -.14736073E+04 F= -.16577355E+04 E0= -.16577618E+04 EK= 0.53928E+02 SP= 0.13E+03 SK= 0.52E-02
Information: wavefunction orthogonal band 1202 0.8882
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165803047776E+04 -0.29494E+00 -0.13847E+00 2420 0.843E-01 0.631E-01
RMM: 2 -0.165808687179E+04 -0.56394E-01 -0.36915E-01 2929 0.316E-01 0.760E-01
RMM: 3 -0.165845306789E+04 -0.36620E+00 -0.67339E-02 2593 0.142E-01 0.334E+00
RMM: 4 -0.165821028667E+04 0.24278E+00 -0.41880E-02 2482 0.115E-01 0.187E+00
RMM: 5 -0.165815133247E+04 0.58954E-01 -0.22073E-02 2513 0.838E-02 0.105E+00
RMM: 6 -0.165807685112E+04 0.74481E-01 -0.10241E-02 2527 0.551E-02 0.440E-01
RMM: 7 -0.165807178199E+04 0.50691E-02 -0.50507E-03 2513 0.399E-02 0.339E-01
RMM: 8 -0.165807658273E+04 -0.48007E-02 -0.30091E-03 2524 0.292E-02 0.366E-01
RMM: 9 -0.165807042015E+04 0.61626E-02 -0.20339E-03 2532 0.238E-02 0.206E-01
RMM: 10 -0.165806938441E+04 0.10357E-02 -0.11212E-03 2495 0.206E-02 0.166E-01
RMM: 11 -0.165806876438E+04 0.62003E-03 -0.46192E-04 2430 0.144E-02 0.614E-02
RMM: 12 -0.165806868698E+04 0.77404E-04 -0.11288E-04 2289 0.719E-03 0.276E-02
RMM: 13 -0.165806867544E+04 0.11537E-04 -0.39370E-05 1706 0.338E-03 0.170E-02
RMM: 14 -0.165806867047E+04 0.49763E-05 -0.12425E-05 1396 0.204E-03
4971 T= 1466. E= -.14736082E+04 F= -.16580687E+04 E0= -.16580959E+04 EK= 0.54397E+02 SP= 0.13E+03 SK= 0.88E-02
Information: wavefunction orthogonal band 1209 0.8690
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165867527184E+04 -0.60660E+00 -0.13409E+00 2420 0.839E-01 0.617E-01
RMM: 2 -0.165875846846E+04 -0.83197E-01 -0.35595E-01 2928 0.310E-01 0.127E+00
RMM: 3 -0.165887168699E+04 -0.11322E+00 -0.56387E-02 2579 0.134E-01 0.206E+00
RMM: 4 -0.165880201374E+04 0.69673E-01 -0.31378E-02 2589 0.942E-02 0.113E+00
RMM: 5 -0.165876509639E+04 0.36917E-01 -0.14343E-02 2489 0.664E-02 0.996E-01
RMM: 6 -0.165871711102E+04 0.47985E-01 -0.73861E-03 2517 0.461E-02 0.390E-01
RMM: 7 -0.165871353033E+04 0.35807E-02 -0.37987E-03 2508 0.354E-02 0.290E-01
RMM: 8 -0.165871854274E+04 -0.50124E-02 -0.31459E-03 2571 0.291E-02 0.369E-01
RMM: 9 -0.165871254929E+04 0.59934E-02 -0.20876E-03 2566 0.239E-02 0.218E-01
RMM: 10 -0.165871145641E+04 0.10929E-02 -0.91606E-04 2477 0.194E-02 0.104E-01
RMM: 11 -0.165871134751E+04 0.10890E-03 -0.32054E-04 2405 0.121E-02 0.649E-02
RMM: 12 -0.165871126628E+04 0.81232E-04 -0.88190E-05 2236 0.630E-03 0.300E-02
RMM: 13 -0.165871124717E+04 0.19115E-04 -0.31244E-05 1641 0.321E-03 0.157E-02
RMM: 14 -0.165871124586E+04 0.13111E-05 -0.11576E-05 1390 0.201E-03
4972 T= 1488. E= -.14736225E+04 F= -.16587112E+04 E0= -.16587362E+04 EK= 0.55194E+02 SP= 0.13E+03 SK= 0.11E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165940943913E+04 -0.69819E+00 -0.13152E+00 2421 0.818E-01 0.613E-01
RMM: 2 -0.165946245238E+04 -0.53013E-01 -0.36998E-01 2949 0.308E-01 0.702E-01
RMM: 3 -0.165984335394E+04 -0.38090E+00 -0.64300E-02 2549 0.140E-01 0.299E+00
RMM: 4 -0.165970434035E+04 0.13901E+00 -0.41547E-02 2497 0.113E-01 0.231E+00
RMM: 5 -0.165946160665E+04 0.24273E+00 -0.16220E-02 2481 0.782E-02 0.542E-01
RMM: 6 -0.165945511164E+04 0.64950E-02 -0.84679E-03 2569 0.495E-02 0.405E-01
RMM: 7 -0.165945298169E+04 0.21299E-02 -0.39892E-03 2479 0.341E-02 0.342E-01
RMM: 8 -0.165944767938E+04 0.53023E-02 -0.13765E-03 2424 0.239E-02 0.154E-01
RMM: 9 -0.165944788621E+04 -0.20683E-03 -0.86816E-04 2477 0.186E-02 0.127E-01
RMM: 10 -0.165944985393E+04 -0.19677E-02 -0.11264E-03 2640 0.169E-02 0.199E-01
RMM: 11 -0.165944764058E+04 0.22134E-02 -0.61317E-04 2531 0.127E-02 0.100E-01
RMM: 12 -0.165944744659E+04 0.19399E-03 -0.18490E-04 2336 0.835E-03 0.406E-02
RMM: 13 -0.165944740607E+04 0.40521E-04 -0.43432E-05 1753 0.427E-03 0.177E-02
RMM: 14 -0.165944740244E+04 0.36243E-05 -0.17374E-05 1478 0.234E-03
4973 T= 1512. E= -.14736441E+04 F= -.16594474E+04 E0= -.16594684E+04 EK= 0.56091E+02 SP= 0.13E+03 SK= 0.11E-01
Information: wavefunction orthogonal band 1200 0.8976
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165987961807E+04 -0.43221E+00 -0.13577E+00 2424 0.818E-01 0.621E-01
RMM: 2 -0.165993217540E+04 -0.52557E-01 -0.38110E-01 2946 0.312E-01 0.724E-01
RMM: 3 -0.166034656530E+04 -0.41439E+00 -0.66478E-02 2557 0.143E-01 0.322E+00
RMM: 4 -0.165993025917E+04 0.41631E+00 -0.22827E-02 2452 0.945E-02 0.485E-01
RMM: 5 -0.165995249155E+04 -0.22232E-01 -0.98783E-03 2650 0.537E-02 0.761E-01
RMM: 6 -0.165992836369E+04 0.24128E-01 -0.57448E-03 2477 0.400E-02 0.494E-01
RMM: 7 -0.165991999637E+04 0.83673E-02 -0.25775E-03 2464 0.311E-02 0.215E-01
RMM: 8 -0.165992288891E+04 -0.28925E-02 -0.17526E-03 2494 0.234E-02 0.271E-01
RMM: 9 -0.165992140889E+04 0.14800E-02 -0.14554E-03 2563 0.197E-02 0.188E-01
RMM: 10 -0.165992049310E+04 0.91579E-03 -0.11758E-03 2597 0.166E-02 0.140E-01
RMM: 11 -0.165991946169E+04 0.10314E-02 -0.42084E-04 2460 0.124E-02 0.547E-02
RMM: 12 -0.165991938985E+04 0.71842E-04 -0.94886E-05 2248 0.640E-03 0.283E-02
RMM: 13 -0.165991937597E+04 0.13877E-04 -0.33138E-05 1639 0.323E-03 0.183E-02
RMM: 14 -0.165991937359E+04 0.23746E-05 -0.12297E-05 1403 0.206E-03
4974 T= 1529. E= -.14736624E+04 F= -.16599194E+04 E0= -.16599377E+04 EK= 0.56719E+02 SP= 0.13E+03 SK= 0.91E-02
Information: wavefunction orthogonal band 1210 0.8948
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165986413991E+04 0.55236E-01 -0.14331E+00 2421 0.844E-01 0.648E-01
RMM: 2 -0.165996018454E+04 -0.96045E-01 -0.40756E-01 2924 0.322E-01 0.129E+00
RMM: 3 -0.166007212210E+04 -0.11194E+00 -0.59916E-02 2573 0.138E-01 0.205E+00
RMM: 4 -0.166009799612E+04 -0.25874E-01 -0.35769E-02 2559 0.100E-01 0.160E+00
RMM: 5 -0.165994678720E+04 0.15121E+00 -0.14856E-02 2489 0.686E-02 0.990E-01
RMM: 6 -0.165990812359E+04 0.38664E-01 -0.84731E-03 2499 0.513E-02 0.318E-01
RMM: 7 -0.165990922409E+04 -0.11005E-02 -0.41348E-03 2525 0.362E-02 0.312E-01
RMM: 8 -0.165991362178E+04 -0.43977E-02 -0.34325E-03 2573 0.294E-02 0.363E-01
RMM: 9 -0.165990714760E+04 0.64742E-02 -0.19088E-03 2529 0.236E-02 0.179E-01
RMM: 10 -0.165990660796E+04 0.53964E-03 -0.10070E-03 2495 0.193E-02 0.119E-01
RMM: 11 -0.165990626040E+04 0.34756E-03 -0.35653E-04 2413 0.125E-02 0.455E-02
RMM: 12 -0.165990622174E+04 0.38663E-04 -0.81317E-05 2196 0.589E-03 0.270E-02
RMM: 13 -0.165990620641E+04 0.15328E-04 -0.31846E-05 1656 0.300E-03 0.167E-02
RMM: 14 -0.165990619920E+04 0.72076E-05 -0.10163E-05 1392 0.192E-03
4975 T= 1533. E= -.14736461E+04 F= -.16599062E+04 E0= -.16599255E+04 EK= 0.56870E+02 SP= 0.13E+03 SK= 0.62E-02
Information: wavefunction orthogonal band 1199 0.8976
Information: wavefunction orthogonal band 1208 0.8641
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165954564442E+04 0.36056E+00 -0.14380E+00 2422 0.846E-01 0.622E-01
RMM: 2 -0.165962176721E+04 -0.76123E-01 -0.40902E-01 2928 0.322E-01 0.977E-01
RMM: 3 -0.165982128604E+04 -0.19952E+00 -0.61243E-02 2574 0.138E-01 0.233E+00
RMM: 4 -0.165988342332E+04 -0.62137E-01 -0.42491E-02 2535 0.109E-01 0.222E+00
RMM: 5 -0.165962797218E+04 0.25545E+00 -0.19326E-02 2484 0.793E-02 0.100E+00
RMM: 6 -0.165959091713E+04 0.37055E-01 -0.98595E-03 2495 0.566E-02 0.342E-01
RMM: 7 -0.165959173159E+04 -0.81446E-03 -0.47054E-03 2507 0.388E-02 0.347E-01
RMM: 8 -0.165959541556E+04 -0.36840E-02 -0.33394E-03 2525 0.310E-02 0.344E-01
RMM: 9 -0.165958991239E+04 0.55032E-02 -0.21707E-03 2546 0.235E-02 0.203E-01
RMM: 10 -0.165958867266E+04 0.12397E-02 -0.12273E-03 2514 0.198E-02 0.164E-01
RMM: 11 -0.165958783466E+04 0.83800E-03 -0.43118E-04 2424 0.138E-02 0.563E-02
RMM: 12 -0.165958777992E+04 0.54743E-04 -0.11642E-04 2293 0.705E-03 0.320E-02
RMM: 13 -0.165958776309E+04 0.16827E-04 -0.36811E-05 1689 0.354E-03 0.175E-02
RMM: 14 -0.165958775441E+04 0.86850E-05 -0.13726E-05 1417 0.221E-03
4976 T= 1528. E= -.14736303E+04 F= -.16595878E+04 E0= -.16596110E+04 EK= 0.56684E+02 SP= 0.13E+03 SK= 0.38E-02
Information: wavefunction orthogonal band 1207 0.8578
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165918773172E+04 0.40003E+00 -0.13664E+00 2425 0.815E-01 0.572E-01
RMM: 2 -0.165928269043E+04 -0.94959E-01 -0.41037E-01 2946 0.316E-01 0.120E+00
RMM: 3 -0.165935704260E+04 -0.74352E-01 -0.54931E-02 2570 0.133E-01 0.175E+00
RMM: 4 -0.165952496310E+04 -0.16792E+00 -0.40677E-02 2609 0.998E-02 0.203E+00
RMM: 5 -0.165927575745E+04 0.24921E+00 -0.18998E-02 2489 0.757E-02 0.104E+00
RMM: 6 -0.165923230204E+04 0.43455E-01 -0.99716E-03 2507 0.557E-02 0.319E-01
RMM: 7 -0.165923335346E+04 -0.10514E-02 -0.43518E-03 2549 0.360E-02 0.304E-01
RMM: 8 -0.165923378457E+04 -0.43111E-03 -0.24379E-03 2496 0.275E-02 0.265E-01
RMM: 9 -0.165923220209E+04 0.15825E-02 -0.17047E-03 2531 0.215E-02 0.233E-01
RMM: 10 -0.165923038264E+04 0.18194E-02 -0.84131E-04 2483 0.180E-02 0.898E-02
RMM: 11 -0.165923021829E+04 0.16435E-03 -0.25752E-04 2381 0.107E-02 0.403E-02
RMM: 12 -0.165923018711E+04 0.31186E-04 -0.75063E-05 2139 0.518E-03 0.228E-02
RMM: 13 -0.165923016844E+04 0.18666E-04 -0.26280E-05 1608 0.276E-03 0.154E-02
RMM: 14 -0.165923016117E+04 0.72709E-05 -0.95692E-06 1382 0.187E-03
4977 T= 1521. E= -.14736158E+04 F= -.16592302E+04 E0= -.16592575E+04 EK= 0.56432E+02 SP= 0.13E+03 SK= 0.23E-02
Information: wavefunction orthogonal band 1206 0.8279
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165892966443E+04 0.30050E+00 -0.13058E+00 2422 0.796E-01 0.554E-01
RMM: 2 -0.165897002655E+04 -0.40362E-01 -0.39097E-01 2946 0.308E-01 0.340E-01
RMM: 3 -0.165954158951E+04 -0.57156E+00 -0.76359E-02 2548 0.147E-01 0.308E+00
RMM: 4 -0.165902859728E+04 0.51299E+00 -0.32614E-02 2463 0.105E-01 0.885E-01
RMM: 5 -0.165903631625E+04 -0.77190E-02 -0.14515E-02 2608 0.647E-02 0.136E+00
RMM: 6 -0.165897351369E+04 0.62803E-01 -0.74444E-03 2480 0.474E-02 0.358E-01
RMM: 7 -0.165897294571E+04 0.56799E-03 -0.37266E-03 2516 0.348E-02 0.255E-01
RMM: 8 -0.165897285771E+04 0.87992E-04 -0.16374E-03 2484 0.231E-02 0.252E-01
RMM: 9 -0.165897308946E+04 -0.23175E-03 -0.14978E-03 2549 0.197E-02 0.241E-01
RMM: 10 -0.165897114238E+04 0.19471E-02 -0.10563E-03 2544 0.183E-02 0.115E-01
RMM: 11 -0.165897072258E+04 0.41980E-03 -0.34893E-04 2415 0.123E-02 0.549E-02
RMM: 12 -0.165897067194E+04 0.50633E-04 -0.90483E-05 2240 0.619E-03 0.321E-02
RMM: 13 -0.165897064283E+04 0.29111E-04 -0.30386E-05 1637 0.316E-03 0.148E-02
RMM: 14 -0.165897064035E+04 0.24797E-05 -0.92538E-06 1382 0.181E-03
4978 T= 1516. E= -.14736223E+04 F= -.16589706E+04 E0= -.16589996E+04 EK= 0.56237E+02 SP= 0.13E+03 SK= 0.14E-02
Information: wavefunction orthogonal band 1201 0.8832
Information: wavefunction orthogonal band 1210 0.8946
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165870981155E+04 0.26083E+00 -0.12939E+00 2424 0.809E-01 0.599E-01
RMM: 2 -0.165875418207E+04 -0.44371E-01 -0.36553E-01 2931 0.305E-01 0.501E-01
RMM: 3 -0.165922355027E+04 -0.46937E+00 -0.70111E-02 2553 0.142E-01 0.292E+00
RMM: 4 -0.165893514713E+04 0.28840E+00 -0.36177E-02 2452 0.110E-01 0.191E+00
RMM: 5 -0.165876908279E+04 0.16606E+00 -0.14059E-02 2518 0.697E-02 0.790E-01
RMM: 6 -0.165875177846E+04 0.17304E-01 -0.74144E-03 2502 0.481E-02 0.369E-01
RMM: 7 -0.165875114914E+04 0.62932E-03 -0.29531E-03 2505 0.317E-02 0.270E-01
RMM: 8 -0.165875305185E+04 -0.19027E-02 -0.25506E-03 2549 0.256E-02 0.334E-01
RMM: 9 -0.165874857787E+04 0.44740E-02 -0.17219E-03 2551 0.222E-02 0.158E-01
RMM: 10 -0.165874860628E+04 -0.28414E-04 -0.96418E-04 2502 0.182E-02 0.131E-01
RMM: 11 -0.165874799193E+04 0.61435E-03 -0.42859E-04 2458 0.130E-02 0.696E-02
RMM: 12 -0.165874783996E+04 0.15197E-03 -0.10316E-04 2255 0.686E-03 0.241E-02
RMM: 13 -0.165874782911E+04 0.10841E-04 -0.28053E-05 1595 0.307E-03 0.125E-02
RMM: 14 -0.165874782907E+04 0.41517E-07 -0.86118E-06 1383 0.177E-03
4979 T= 1511. E= -.14736336E+04 F= -.16587478E+04 E0= -.16587772E+04 EK= 0.56058E+02 SP= 0.13E+03 SK= 0.92E-03
Information: wavefunction orthogonal band 1203 0.8824
Information: wavefunction orthogonal band 1208 0.8672
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165838968518E+04 0.35814E+00 -0.12839E+00 2422 0.817E-01 0.584E-01
RMM: 2 -0.165848279103E+04 -0.93106E-01 -0.34343E-01 2907 0.304E-01 0.118E+00
RMM: 3 -0.165853158625E+04 -0.48795E-01 -0.53339E-02 2573 0.131E-01 0.160E+00
RMM: 4 -0.165878913899E+04 -0.25755E+00 -0.38168E-02 2565 0.977E-02 0.247E+00
RMM: 5 -0.165844733437E+04 0.34180E+00 -0.19128E-02 2493 0.764E-02 0.696E-01
RMM: 6 -0.165842763333E+04 0.19701E-01 -0.77265E-03 2507 0.496E-02 0.340E-01
RMM: 7 -0.165842749787E+04 0.13546E-03 -0.37482E-03 2538 0.328E-02 0.285E-01
RMM: 8 -0.165842729769E+04 0.20018E-03 -0.21782E-03 2499 0.259E-02 0.239E-01
RMM: 9 -0.165842918380E+04 -0.18861E-02 -0.22823E-03 2619 0.238E-02 0.299E-01
RMM: 10 -0.165842539463E+04 0.37892E-02 -0.12727E-03 2543 0.202E-02 0.127E-01
RMM: 11 -0.165842504767E+04 0.34696E-03 -0.39722E-04 2437 0.131E-02 0.631E-02
RMM: 12 -0.165842494427E+04 0.10340E-03 -0.12175E-04 2291 0.709E-03 0.282E-02
RMM: 13 -0.165842492955E+04 0.14720E-04 -0.40696E-05 1715 0.357E-03 0.205E-02
RMM: 14 -0.165842491570E+04 0.13844E-04 -0.13589E-05 1420 0.217E-03 0.112E-02
RMM: 15 -0.165842491394E+04 0.17617E-05 -0.58440E-06 1372 0.147E-03
4980 T= 1503. E= -.14736383E+04 F= -.16584249E+04 E0= -.16584552E+04 EK= 0.55776E+02 SP= 0.13E+03 SK= 0.69E-03
Information: wavefunction orthogonal band 1206 0.8752
Information: wavefunction orthogonal band 1207 0.8994
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165788185336E+04 0.54306E+00 -0.12401E+00 2420 0.810E-01 0.609E-01
RMM: 2 -0.165791431076E+04 -0.32457E-01 -0.32286E-01 2914 0.299E-01 0.329E-01
RMM: 3 -0.165863085534E+04 -0.71654E+00 -0.77502E-02 2579 0.145E-01 0.353E+00
RMM: 4 -0.165797724376E+04 0.65361E+00 -0.37301E-02 2456 0.112E-01 0.130E+00
RMM: 5 -0.165795723318E+04 0.20011E-01 -0.16236E-02 2518 0.730E-02 0.856E-01
RMM: 6 -0.165792194610E+04 0.35287E-01 -0.67523E-03 2573 0.420E-02 0.424E-01
RMM: 7 -0.165791855812E+04 0.33880E-02 -0.36757E-03 2487 0.348E-02 0.309E-01
RMM: 8 -0.165791890053E+04 -0.34241E-03 -0.23953E-03 2509 0.271E-02 0.313E-01
RMM: 9 -0.165791810282E+04 0.79771E-03 -0.19396E-03 2561 0.222E-02 0.254E-01
RMM: 10 -0.165791575227E+04 0.23505E-02 -0.12203E-03 2528 0.202E-02 0.124E-01
RMM: 11 -0.165791533524E+04 0.41703E-03 -0.40946E-04 2435 0.135E-02 0.530E-02
RMM: 12 -0.165791528320E+04 0.52039E-04 -0.10057E-04 2274 0.666E-03 0.283E-02
RMM: 13 -0.165791526633E+04 0.16876E-04 -0.37075E-05 1677 0.323E-03 0.192E-02
RMM: 14 -0.165791525849E+04 0.78350E-05 -0.11736E-05 1391 0.200E-03
4981 T= 1491. E= -.14736361E+04 F= -.16579153E+04 E0= -.16579477E+04 EK= 0.55311E+02 SP= 0.13E+03 SK= 0.77E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165723773166E+04 0.67753E+00 -0.12252E+00 2420 0.805E-01 0.647E-01
RMM: 2 -0.165727027149E+04 -0.32540E-01 -0.31688E-01 2911 0.298E-01 0.363E-01
RMM: 3 -0.165818155068E+04 -0.91128E+00 -0.90855E-02 2549 0.156E-01 0.395E+00
RMM: 4 -0.165729668678E+04 0.88486E+00 -0.43463E-02 2455 0.121E-01 0.914E-01
RMM: 5 -0.165732461792E+04 -0.27931E-01 -0.16459E-02 2577 0.719E-02 0.117E+00
RMM: 6 -0.165728336661E+04 0.41251E-01 -0.73506E-03 2535 0.444E-02 0.479E-01
RMM: 7 -0.165727227386E+04 0.11093E-01 -0.31536E-03 2467 0.341E-02 0.223E-01
RMM: 8 -0.165727162987E+04 0.64399E-03 -0.16237E-03 2467 0.240E-02 0.192E-01
RMM: 9 -0.165727219156E+04 -0.56169E-03 -0.11863E-03 2506 0.199E-02 0.203E-01
RMM: 10 -0.165727280656E+04 -0.61500E-03 -0.12185E-03 2620 0.168E-02 0.184E-01
RMM: 11 -0.165727075918E+04 0.20474E-02 -0.61078E-04 2508 0.133E-02 0.699E-02
RMM: 12 -0.165727058763E+04 0.17155E-03 -0.11991E-04 2264 0.738E-03 0.235E-02
RMM: 13 -0.165727058208E+04 0.55485E-05 -0.34495E-05 1658 0.323E-03
4982 T= 1475. E= -.14736191E+04 F= -.16572706E+04 E0= -.16573057E+04 EK= 0.54733E+02 SP= 0.13E+03 SK= 0.14E-02
Information: wavefunction orthogonal band 1209 0.8802
Information: wavefunction orthogonal band 1210 0.8957
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165668801980E+04 0.58257E+00 -0.12580E+00 2420 0.824E-01 0.614E-01
RMM: 2 -0.165672549524E+04 -0.37475E-01 -0.30670E-01 2904 0.299E-01 0.503E-01
RMM: 3 -0.165729072602E+04 -0.56523E+00 -0.71643E-02 2564 0.143E-01 0.353E+00
RMM: 4 -0.165683827837E+04 0.45245E+00 -0.42337E-02 2460 0.118E-01 0.162E+00
RMM: 5 -0.165681189670E+04 0.26382E-01 -0.19239E-02 2510 0.793E-02 0.122E+00
RMM: 6 -0.165672729619E+04 0.84601E-01 -0.10138E-02 2512 0.540E-02 0.436E-01
RMM: 7 -0.165672188061E+04 0.54156E-02 -0.50267E-03 2487 0.414E-02 0.316E-01
RMM: 8 -0.165672368034E+04 -0.17997E-02 -0.23419E-03 2469 0.287E-02 0.315E-01
RMM: 9 -0.165672161354E+04 0.20668E-02 -0.17813E-03 2530 0.221E-02 0.230E-01
RMM: 10 -0.165671976567E+04 0.18479E-02 -0.10851E-03 2510 0.197E-02 0.124E-01
RMM: 11 -0.165671949857E+04 0.26709E-03 -0.40124E-04 2422 0.134E-02 0.648E-02
RMM: 12 -0.165671939066E+04 0.10792E-03 -0.10653E-04 2291 0.664E-03 0.239E-02
RMM: 13 -0.165671938115E+04 0.95047E-05 -0.36362E-05 1674 0.314E-03
4983 T= 1463. E= -.14735904E+04 F= -.16567194E+04 E0= -.16567560E+04 EK= 0.54281E+02 SP= 0.13E+03 SK= 0.29E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165657949036E+04 0.13990E+00 -0.12974E+00 2420 0.834E-01 0.617E-01
RMM: 2 -0.165661552743E+04 -0.36037E-01 -0.32449E-01 2919 0.300E-01 0.442E-01
RMM: 3 -0.165727824761E+04 -0.66272E+00 -0.77290E-02 2577 0.146E-01 0.386E+00
RMM: 4 -0.165675315337E+04 0.52509E+00 -0.42624E-02 2455 0.120E-01 0.167E+00
RMM: 5 -0.165668769215E+04 0.65461E-01 -0.18728E-02 2523 0.783E-02 0.122E+00
RMM: 6 -0.165661485119E+04 0.72841E-01 -0.10091E-02 2504 0.546E-02 0.321E-01
RMM: 7 -0.165661466945E+04 0.18174E-03 -0.33233E-03 2488 0.358E-02 0.238E-01
RMM: 8 -0.165662137606E+04 -0.67066E-02 -0.33758E-03 2572 0.295E-02 0.391E-01
RMM: 9 -0.165661380746E+04 0.75686E-02 -0.22093E-03 2561 0.251E-02 0.167E-01
RMM: 10 -0.165661360309E+04 0.20436E-03 -0.10366E-03 2489 0.187E-02 0.133E-01
RMM: 11 -0.165661285670E+04 0.74639E-03 -0.37406E-04 2432 0.121E-02 0.552E-02
RMM: 12 -0.165661275617E+04 0.10053E-03 -0.88033E-05 2214 0.612E-03 0.218E-02
RMM: 13 -0.165661274973E+04 0.64364E-05 -0.28270E-05 1610 0.293E-03
4984 T= 1464. E= -.14735762E+04 F= -.16566127E+04 E0= -.16566490E+04 EK= 0.54293E+02 SP= 0.13E+03 SK= 0.55E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165706561198E+04 -0.45286E+00 -0.12386E+00 2423 0.789E-01 0.584E-01
RMM: 2 -0.165714960461E+04 -0.83993E-01 -0.35334E-01 2931 0.298E-01 0.106E+00
RMM: 3 -0.165719933751E+04 -0.49733E-01 -0.52058E-02 2593 0.128E-01 0.141E+00
RMM: 4 -0.165761452167E+04 -0.41518E+00 -0.45525E-02 2597 0.104E-01 0.311E+00
RMM: 5 -0.165713099584E+04 0.48353E+00 -0.23818E-02 2494 0.858E-02 0.870E-01
RMM: 6 -0.165710500918E+04 0.25987E-01 -0.10561E-02 2504 0.585E-02 0.299E-01
RMM: 7 -0.165710509239E+04 -0.83219E-04 -0.47766E-03 2526 0.383E-02 0.318E-01
RMM: 8 -0.165710311639E+04 0.19760E-02 -0.23062E-03 2464 0.290E-02 0.208E-01
RMM: 9 -0.165710746096E+04 -0.43446E-02 -0.20938E-03 2584 0.226E-02 0.298E-01
RMM: 10 -0.165710237242E+04 0.50885E-02 -0.12742E-03 2551 0.188E-02 0.110E-01
RMM: 11 -0.165710201828E+04 0.35414E-03 -0.33349E-04 2386 0.119E-02 0.490E-02
RMM: 12 -0.165710196433E+04 0.53948E-04 -0.89261E-05 2221 0.588E-03 0.239E-02
RMM: 13 -0.165710194964E+04 0.14692E-04 -0.34109E-05 1678 0.304E-03 0.159E-02
RMM: 14 -0.165710194041E+04 0.92268E-05 -0.97814E-06 1385 0.191E-03
4985 T= 1480. E= -.14736061E+04 F= -.16571019E+04 E0= -.16571371E+04 EK= 0.54890E+02 SP= 0.13E+03 SK= 0.81E-02
Information: wavefunction orthogonal band 1208 0.8954
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165782671798E+04 -0.72477E+00 -0.12867E+00 2427 0.787E-01 0.534E-01
RMM: 2 -0.165787044278E+04 -0.43725E-01 -0.38457E-01 2948 0.303E-01 0.445E-01
RMM: 3 -0.165829633043E+04 -0.42589E+00 -0.63590E-02 2572 0.138E-01 0.292E+00
RMM: 4 -0.165796698283E+04 0.32935E+00 -0.31011E-02 2468 0.102E-01 0.139E+00
RMM: 5 -0.165789997710E+04 0.67006E-01 -0.12625E-02 2537 0.643E-02 0.848E-01
RMM: 6 -0.165786984683E+04 0.30130E-01 -0.64470E-03 2487 0.443E-02 0.333E-01
RMM: 7 -0.165786878637E+04 0.10605E-02 -0.27755E-03 2488 0.314E-02 0.270E-01
RMM: 8 -0.165786760239E+04 0.11840E-02 -0.14821E-03 2470 0.230E-02 0.199E-01
RMM: 9 -0.165787231184E+04 -0.47094E-02 -0.21122E-03 2663 0.223E-02 0.319E-01
RMM: 10 -0.165786720019E+04 0.51116E-02 -0.15585E-03 2642 0.193E-02 0.125E-01
RMM: 11 -0.165786672855E+04 0.47164E-03 -0.44870E-04 2461 0.131E-02 0.664E-02
RMM: 12 -0.165786662738E+04 0.10117E-03 -0.12275E-04 2273 0.722E-03 0.336E-02
RMM: 13 -0.165786660082E+04 0.26561E-04 -0.38387E-05 1690 0.364E-03 0.196E-02
RMM: 14 -0.165786659284E+04 0.79774E-05 -0.11695E-05 1395 0.211E-03
4986 T= 1503. E= -.14736548E+04 F= -.16578666E+04 E0= -.16579005E+04 EK= 0.55763E+02 SP= 0.13E+03 SK= 0.90E-02
Information: wavefunction orthogonal band 1210 0.8870
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165831042713E+04 -0.44383E+00 -0.14517E+00 2423 0.851E-01 0.653E-01
RMM: 2 -0.165835011289E+04 -0.39686E-01 -0.41390E-01 2940 0.321E-01 0.322E-01
RMM: 3 -0.165846504746E+04 -0.11493E+00 -0.60890E-02 2585 0.138E-01 0.125E+00
RMM: 4 -0.165848496515E+04 -0.19918E-01 -0.22504E-02 2564 0.830E-02 0.203E+00
RMM: 5 -0.165835452849E+04 0.13044E+00 -0.11514E-02 2498 0.609E-02 0.352E-01
RMM: 6 -0.165838036696E+04 -0.25838E-01 -0.61914E-03 2578 0.421E-02 0.685E-01
RMM: 7 -0.165835829674E+04 0.22070E-01 -0.29557E-03 2487 0.278E-02 0.349E-01
RMM: 8 -0.165835618502E+04 0.21117E-02 -0.25220E-03 2562 0.270E-02 0.275E-01
RMM: 9 -0.165835887138E+04 -0.26864E-02 -0.27554E-03 2680 0.253E-02 0.356E-01
RMM: 10 -0.165835366517E+04 0.52062E-02 -0.16886E-03 2587 0.226E-02 0.108E-01
RMM: 11 -0.165835340859E+04 0.25658E-03 -0.41822E-04 2422 0.136E-02 0.529E-02
RMM: 12 -0.165835335340E+04 0.55189E-04 -0.87380E-05 2250 0.628E-03 0.241E-02
RMM: 13 -0.165835335367E+04 -0.27151E-06 -0.28773E-05 1624 0.274E-03
4987 T= 1520. E= -.14736755E+04 F= -.16583534E+04 E0= -.16583846E+04 EK= 0.56386E+02 SP= 0.13E+03 SK= 0.78E-02
Information: wavefunction orthogonal band 1203 0.8924
Information: wavefunction orthogonal band 1209 0.8851
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165818257486E+04 0.17078E+00 -0.14866E+00 2421 0.875E-01 0.696E-01
RMM: 2 -0.165827355027E+04 -0.90975E-01 -0.39073E-01 2899 0.327E-01 0.117E+00
RMM: 3 -0.165849995376E+04 -0.22640E+00 -0.72501E-02 2566 0.150E-01 0.269E+00
RMM: 4 -0.165864465954E+04 -0.14471E+00 -0.49673E-02 2578 0.112E-01 0.257E+00
RMM: 5 -0.165824898779E+04 0.39567E+00 -0.22538E-02 2491 0.837E-02 0.744E-01
RMM: 6 -0.165822937897E+04 0.19609E-01 -0.10975E-02 2527 0.564E-02 0.454E-01
RMM: 7 -0.165822698379E+04 0.23952E-02 -0.52338E-03 2516 0.397E-02 0.322E-01
RMM: 8 -0.165822388932E+04 0.30945E-02 -0.19053E-03 2445 0.270E-02 0.183E-01
RMM: 9 -0.165822827880E+04 -0.43895E-02 -0.21541E-03 2588 0.245E-02 0.328E-01
RMM: 10 -0.165822486318E+04 0.34156E-02 -0.16105E-03 2594 0.205E-02 0.169E-01
RMM: 11 -0.165822359788E+04 0.12653E-02 -0.58492E-04 2466 0.151E-02 0.894E-02
RMM: 12 -0.165822337453E+04 0.22335E-03 -0.16335E-04 2305 0.802E-03 0.418E-02
RMM: 13 -0.165822332709E+04 0.47444E-04 -0.51348E-05 1889 0.422E-03 0.233E-02
RMM: 14 -0.165822331489E+04 0.12194E-04 -0.18196E-05 1467 0.254E-03 0.154E-02
RMM: 15 -0.165822331068E+04 0.42086E-05 -0.91470E-06 1382 0.183E-03
4988 T= 1520. E= -.14736738E+04 F= -.16582233E+04 E0= -.16582495E+04 EK= 0.56397E+02 SP= 0.13E+03 SK= 0.60E-02
Information: wavefunction orthogonal band 1206 0.8992
Information: wavefunction orthogonal band 1208 0.8920
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165742247330E+04 0.80084E+00 -0.15161E+00 2421 0.884E-01 0.663E-01
RMM: 2 -0.165748472736E+04 -0.62254E-01 -0.39149E-01 2890 0.333E-01 0.763E-01
RMM: 3 -0.165781750365E+04 -0.33278E+00 -0.76860E-02 2557 0.152E-01 0.260E+00
RMM: 4 -0.165774907351E+04 0.68430E-01 -0.38481E-02 2512 0.108E-01 0.229E+00
RMM: 5 -0.165748992491E+04 0.25915E+00 -0.15464E-02 2529 0.724E-02 0.857E-01
RMM: 6 -0.165746768041E+04 0.22245E-01 -0.90193E-03 2511 0.526E-02 0.354E-01
RMM: 7 -0.165746653651E+04 0.11439E-02 -0.41767E-03 2516 0.369E-02 0.293E-01
RMM: 8 -0.165746631210E+04 0.22441E-03 -0.21434E-03 2487 0.264E-02 0.244E-01
RMM: 9 -0.165746917772E+04 -0.28656E-02 -0.25078E-03 2632 0.245E-02 0.353E-01
RMM: 10 -0.165746415457E+04 0.50232E-02 -0.15502E-03 2565 0.221E-02 0.118E-01
RMM: 11 -0.165746385223E+04 0.30234E-03 -0.43973E-04 2432 0.138E-02 0.546E-02
RMM: 12 -0.165746381523E+04 0.36995E-04 -0.11868E-04 2308 0.689E-03 0.315E-02
RMM: 13 -0.165746379146E+04 0.23767E-04 -0.39176E-05 1695 0.349E-03 0.181E-02
RMM: 14 -0.165746378678E+04 0.46873E-05 -0.13464E-05 1408 0.217E-03
4989 T= 1503. E= -.14736578E+04 F= -.16574638E+04 E0= -.16574838E+04 EK= 0.55774E+02 SP= 0.13E+03 SK= 0.50E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165631893004E+04 0.11449E+01 -0.15823E+00 2425 0.898E-01 0.626E-01
RMM: 2 -0.165635899871E+04 -0.40069E-01 -0.40179E-01 2902 0.340E-01 0.382E-01
RMM: 3 -0.165716856262E+04 -0.80956E+00 -0.96143E-02 2548 0.168E-01 0.442E+00
RMM: 4 -0.165640060583E+04 0.76796E+00 -0.40877E-02 2455 0.120E-01 0.861E-01
RMM: 5 -0.165636492389E+04 0.35682E-01 -0.15420E-02 2549 0.730E-02 0.398E-01
RMM: 6 -0.165640088360E+04 -0.35960E-01 -0.77636E-03 2538 0.461E-02 0.849E-01
RMM: 7 -0.165636925057E+04 0.31633E-01 -0.43226E-03 2511 0.336E-02 0.399E-01
RMM: 8 -0.165636498392E+04 0.42666E-02 -0.26235E-03 2509 0.294E-02 0.266E-01
RMM: 9 -0.165636595088E+04 -0.96695E-03 -0.21494E-03 2582 0.230E-02 0.280E-01
RMM: 10 -0.165636235579E+04 0.35951E-02 -0.13635E-03 2564 0.201E-02 0.125E-01
RMM: 11 -0.165636198329E+04 0.37250E-03 -0.44932E-04 2442 0.139E-02 0.621E-02
RMM: 12 -0.165636190869E+04 0.74601E-04 -0.11969E-04 2288 0.734E-03 0.329E-02
RMM: 13 -0.165636189406E+04 0.14628E-04 -0.44560E-05 1766 0.367E-03 0.216E-02
RMM: 14 -0.165636188083E+04 0.13227E-04 -0.14046E-05 1415 0.225E-03 0.144E-02
RMM: 15 -0.165636187735E+04 0.34786E-05 -0.55251E-06 1349 0.145E-03
4990 T= 1478. E= -.14736152E+04 F= -.16563619E+04 E0= -.16563767E+04 EK= 0.54829E+02 SP= 0.13E+03 SK= 0.58E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165545391514E+04 0.90797E+00 -0.17495E+00 2423 0.930E-01 0.603E-01
RMM: 2 -0.165553792682E+04 -0.84012E-01 -0.45928E-01 2897 0.358E-01 0.102E+00
RMM: 3 -0.165568261954E+04 -0.14469E+00 -0.71736E-02 2597 0.150E-01 0.203E+00
RMM: 4 -0.165593402567E+04 -0.25141E+00 -0.47012E-02 2600 0.108E-01 0.274E+00
RMM: 5 -0.165552570230E+04 0.40832E+00 -0.22457E-02 2485 0.836E-02 0.770E-01
RMM: 6 -0.165550741250E+04 0.18290E-01 -0.10538E-02 2524 0.557E-02 0.415E-01
RMM: 7 -0.165550558479E+04 0.18277E-02 -0.53270E-03 2550 0.387E-02 0.335E-01
RMM: 8 -0.165550305090E+04 0.25339E-02 -0.22149E-03 2456 0.288E-02 0.193E-01
RMM: 9 -0.165550499209E+04 -0.19412E-02 -0.17822E-03 2522 0.245E-02 0.256E-01
RMM: 10 -0.165550509790E+04 -0.10581E-03 -0.15677E-03 2584 0.200E-02 0.225E-01
RMM: 11 -0.165550224554E+04 0.28524E-02 -0.62409E-04 2475 0.150E-02 0.529E-02
RMM: 12 -0.165550219532E+04 0.50218E-04 -0.13005E-04 2293 0.745E-03 0.322E-02
RMM: 13 -0.165550216979E+04 0.25524E-04 -0.53368E-05 1855 0.378E-03 0.203E-02
RMM: 14 -0.165550216244E+04 0.73568E-05 -0.16826E-05 1452 0.245E-03
4991 T= 1460. E= -.14735681E+04 F= -.16555022E+04 E0= -.16555122E+04 EK= 0.54150E+02 SP= 0.13E+03 SK= 0.87E-02
Information: wavefunction orthogonal band 1204 0.8863
Information: wavefunction orthogonal band 1210 0.8824
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165550221313E+04 -0.43339E-04 -0.17060E+00 2420 0.927E-01 0.641E-01
RMM: 2 -0.165565036380E+04 -0.14815E+00 -0.45750E-01 2900 0.352E-01 0.165E+00
RMM: 3 -0.165564564204E+04 0.47218E-02 -0.70780E-02 2583 0.150E-01 0.157E+00
RMM: 4 -0.165616712207E+04 -0.52148E+00 -0.60630E-02 2582 0.117E-01 0.321E+00
RMM: 5 -0.165558656733E+04 0.58055E+00 -0.33884E-02 2521 0.986E-02 0.988E-01
RMM: 6 -0.165555341479E+04 0.33153E-01 -0.13077E-02 2501 0.645E-02 0.421E-01
RMM: 7 -0.165555249655E+04 0.91824E-03 -0.68984E-03 2570 0.425E-02 0.344E-01
RMM: 8 -0.165554978407E+04 0.27125E-02 -0.29896E-03 2468 0.327E-02 0.222E-01
RMM: 9 -0.165555545920E+04 -0.56751E-02 -0.30743E-03 2576 0.292E-02 0.362E-01
RMM: 10 -0.165554994942E+04 0.55098E-02 -0.17557E-03 2550 0.217E-02 0.168E-01
RMM: 11 -0.165554850917E+04 0.14402E-02 -0.53250E-04 2449 0.148E-02 0.630E-02
RMM: 12 -0.165554844324E+04 0.65935E-04 -0.16448E-04 2326 0.830E-03 0.341E-02
RMM: 13 -0.165554841878E+04 0.24455E-04 -0.65765E-05 2037 0.425E-03 0.223E-02
RMM: 14 -0.165554840406E+04 0.14727E-04 -0.20107E-05 1527 0.266E-03 0.113E-02
RMM: 15 -0.165554840112E+04 0.29396E-05 -0.75614E-06 1381 0.168E-03
4992 T= 1466. E= -.14735637E+04 F= -.16555484E+04 E0= -.16555530E+04 EK= 0.54369E+02 SP= 0.13E+03 SK= 0.13E-01
Information: wavefunction orthogonal band 1208 0.8411
Information: wavefunction orthogonal band 1209 0.8918
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165668174921E+04 -0.11333E+01 -0.14813E+00 2422 0.865E-01 0.603E-01
RMM: 2 -0.165673818380E+04 -0.56435E-01 -0.40778E-01 2928 0.326E-01 0.792E-01
RMM: 3 -0.165705924117E+04 -0.32106E+00 -0.68005E-02 2572 0.146E-01 0.296E+00
RMM: 4 -0.165676318996E+04 0.29605E+00 -0.26223E-02 2510 0.940E-02 0.786E-01
RMM: 5 -0.165677265576E+04 -0.94658E-02 -0.11288E-02 2554 0.595E-02 0.987E-01
RMM: 6 -0.165673193098E+04 0.40725E-01 -0.58174E-03 2491 0.414E-02 0.424E-01
RMM: 7 -0.165672644077E+04 0.54902E-02 -0.36436E-03 2508 0.342E-02 0.305E-01
RMM: 8 -0.165672478633E+04 0.16544E-02 -0.16587E-03 2462 0.256E-02 0.184E-01
RMM: 9 -0.165672527916E+04 -0.49283E-03 -0.11562E-03 2502 0.211E-02 0.171E-01
RMM: 10 -0.165672763251E+04 -0.23533E-02 -0.14436E-03 2666 0.187E-02 0.258E-01
RMM: 11 -0.165672438865E+04 0.32439E-02 -0.77791E-04 2543 0.147E-02 0.744E-02
RMM: 12 -0.165672424193E+04 0.14672E-03 -0.15626E-04 2331 0.789E-03 0.329E-02
RMM: 13 -0.165672422327E+04 0.18667E-04 -0.48884E-05 1821 0.393E-03 0.256E-02
RMM: 14 -0.165672420360E+04 0.19663E-04 -0.18231E-05 1463 0.249E-03 0.132E-02
RMM: 15 -0.165672420193E+04 0.16769E-05 -0.71822E-06 1382 0.165E-03
4993 T= 1501. E= -.14736141E+04 F= -.16567242E+04 E0= -.16567225E+04 EK= 0.55697E+02 SP= 0.13E+03 SK= 0.15E-01
Information: wavefunction orthogonal band 1197 0.8978
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165847896463E+04 -0.17548E+01 -0.14373E+00 2420 0.860E-01 0.658E-01
RMM: 2 -0.165854759855E+04 -0.68634E-01 -0.38719E-01 2920 0.320E-01 0.772E-01
RMM: 3 -0.165884201574E+04 -0.29442E+00 -0.73685E-02 2561 0.148E-01 0.244E+00
RMM: 4 -0.165877502671E+04 0.66989E-01 -0.36668E-02 2474 0.111E-01 0.257E+00
RMM: 5 -0.165853858896E+04 0.23644E+00 -0.13296E-02 2505 0.700E-02 0.753E-01
RMM: 6 -0.165852332657E+04 0.15262E-01 -0.78307E-03 2524 0.494E-02 0.414E-01
RMM: 7 -0.165852203938E+04 0.12872E-02 -0.41038E-03 2516 0.354E-02 0.305E-01
RMM: 8 -0.165852065353E+04 0.13858E-02 -0.22679E-03 2505 0.263E-02 0.238E-01
RMM: 9 -0.165852823538E+04 -0.75818E-02 -0.30722E-03 2669 0.260E-02 0.413E-01
RMM: 10 -0.165851923798E+04 0.89974E-02 -0.18400E-03 2577 0.234E-02 0.136E-01
RMM: 11 -0.165851872420E+04 0.51379E-03 -0.60490E-04 2446 0.156E-02 0.728E-02
RMM: 12 -0.165851859727E+04 0.12693E-03 -0.14076E-04 2313 0.821E-03 0.273E-02
RMM: 13 -0.165851859355E+04 0.37172E-05 -0.49326E-05 1780 0.371E-03
4994 T= 1554. E= -.14736741E+04 F= -.16585186E+04 E0= -.16585104E+04 EK= 0.57638E+02 SP= 0.13E+03 SK= 0.12E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166016499583E+04 -0.16464E+01 -0.15949E+00 2420 0.915E-01 0.798E-01
RMM: 2 -0.166023419754E+04 -0.69202E-01 -0.40918E-01 2909 0.333E-01 0.776E-01
RMM: 3 -0.166086249089E+04 -0.62829E+00 -0.10332E-01 2545 0.169E-01 0.334E+00
RMM: 4 -0.166028891883E+04 0.57357E+00 -0.41080E-02 2444 0.122E-01 0.128E+00
RMM: 5 -0.166025699323E+04 0.31926E-01 -0.15040E-02 2616 0.682E-02 0.138E+00
RMM: 6 -0.166021051817E+04 0.46475E-01 -0.86287E-03 2486 0.511E-02 0.424E-01
RMM: 7 -0.166020898779E+04 0.15304E-02 -0.38765E-03 2496 0.372E-02 0.271E-01
RMM: 8 -0.166020953982E+04 -0.55203E-03 -0.26559E-03 2537 0.274E-02 0.281E-01
RMM: 9 -0.166021378399E+04 -0.42442E-02 -0.28423E-03 2622 0.267E-02 0.338E-01
RMM: 10 -0.166020769638E+04 0.60876E-02 -0.19195E-03 2588 0.219E-02 0.146E-01
RMM: 11 -0.166020674655E+04 0.94984E-03 -0.56266E-04 2443 0.155E-02 0.640E-02
RMM: 12 -0.166020671093E+04 0.35621E-04 -0.13518E-04 2316 0.789E-03 0.479E-02
RMM: 13 -0.166020665339E+04 0.57537E-04 -0.53666E-05 1935 0.409E-03 0.261E-02
RMM: 14 -0.166020664034E+04 0.13048E-04 -0.18655E-05 1461 0.267E-03 0.155E-02
RMM: 15 -0.166020663646E+04 0.38813E-05 -0.76421E-06 1382 0.177E-03
4995 T= 1603. E= -.14737109E+04 F= -.16602066E+04 E0= -.16601926E+04 EK= 0.59451E+02 SP= 0.13E+03 SK= 0.42E-02
Information: wavefunction orthogonal band 1207 0.8931
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166127116568E+04 -0.10645E+01 -0.17125E+00 2424 0.940E-01 0.774E-01
RMM: 2 -0.166133934968E+04 -0.68184E-01 -0.44241E-01 2919 0.347E-01 0.759E-01
RMM: 3 -0.166217235070E+04 -0.83300E+00 -0.10206E-01 2576 0.170E-01 0.454E+00
RMM: 4 -0.166155921731E+04 0.61313E+00 -0.64711E-02 2470 0.143E-01 0.211E+00
RMM: 5 -0.166147533660E+04 0.83881E-01 -0.29255E-02 2502 0.977E-02 0.174E+00
RMM: 6 -0.166132070516E+04 0.15463E+00 -0.15156E-02 2485 0.694E-02 0.428E-01
RMM: 7 -0.166132135274E+04 -0.64758E-03 -0.69260E-03 2535 0.473E-02 0.378E-01
RMM: 8 -0.166131862431E+04 0.27284E-02 -0.24619E-03 2444 0.302E-02 0.261E-01
RMM: 9 -0.166132457559E+04 -0.59513E-02 -0.28977E-03 2596 0.269E-02 0.394E-01
RMM: 10 -0.166131808140E+04 0.64942E-02 -0.22791E-03 2602 0.252E-02 0.198E-01
RMM: 11 -0.166131721207E+04 0.86933E-03 -0.77756E-04 2458 0.183E-02 0.773E-02
RMM: 12 -0.166131714805E+04 0.64019E-04 -0.20800E-04 2385 0.959E-03 0.499E-02
RMM: 13 -0.166131710279E+04 0.45263E-04 -0.72576E-05 2162 0.518E-03 0.299E-02
RMM: 14 -0.166131708581E+04 0.16979E-04 -0.36775E-05 1696 0.324E-03 0.207E-02
RMM: 15 -0.166131707346E+04 0.12346E-04 -0.13159E-05 1417 0.221E-03 0.981E-03
RMM: 16 -0.166131707208E+04 0.13815E-05 -0.50948E-06 1377 0.141E-03
4996 T= 1634. E= -.14737116E+04 F= -.16613171E+04 E0= -.16612982E+04 EK= 0.60625E+02 SP= 0.13E+03 SK= 0.47E-06
Information: wavefunction orthogonal band 1198 0.8967
Information: wavefunction orthogonal band 1201 0.8773
Information: wavefunction orthogonal band 1210 0.8729
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166173294518E+04 -0.41587E+00 -0.16392E+00 2420 0.930E-01 0.749E-01
RMM: 2 -0.166188652753E+04 -0.15358E+00 -0.42675E-01 2900 0.342E-01 0.154E+00
RMM: 3 -0.166199636191E+04 -0.10983E+00 -0.74952E-02 2564 0.153E-01 0.247E+00
RMM: 4 -0.166247941270E+04 -0.48305E+00 -0.78337E-02 2541 0.139E-01 0.375E+00
RMM: 5 -0.166188050282E+04 0.59891E+00 -0.42994E-02 2516 0.113E-01 0.139E+00
RMM: 6 -0.166177910699E+04 0.10140E+00 -0.17486E-02 2482 0.769E-02 0.385E-01
RMM: 7 -0.166178304872E+04 -0.39417E-02 -0.83384E-03 2557 0.485E-02 0.430E-01
RMM: 8 -0.166178030270E+04 0.27460E-02 -0.33147E-03 2462 0.339E-02 0.327E-01
RMM: 9 -0.166178017582E+04 0.12688E-03 -0.24310E-03 2520 0.254E-02 0.291E-01
RMM: 10 -0.166177651520E+04 0.36606E-02 -0.12911E-03 2489 0.222E-02 0.115E-01
RMM: 11 -0.166177639818E+04 0.11702E-03 -0.48098E-04 2431 0.147E-02 0.763E-02
RMM: 12 -0.166177629506E+04 0.10312E-03 -0.17593E-04 2366 0.834E-03 0.421E-02
RMM: 13 -0.166177624957E+04 0.45487E-04 -0.64751E-05 2076 0.453E-03 0.268E-02
RMM: 14 -0.166177622652E+04 0.23054E-04 -0.27978E-05 1614 0.302E-03 0.164E-02
RMM: 15 -0.166177622139E+04 0.51308E-05 -0.11109E-05 1383 0.210E-03
4997 T= 1645. E= -.14736917E+04 F= -.16617762E+04 E0= -.16617540E+04 EK= 0.61035E+02 SP= 0.13E+03 SK= 0.61E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166175765913E+04 0.18567E-01 -0.15902E+00 2420 0.909E-01 0.725E-01
RMM: 2 -0.166180614912E+04 -0.48490E-01 -0.41343E-01 2917 0.336E-01 0.482E-01
RMM: 3 -0.166281686069E+04 -0.10107E+01 -0.10775E-01 2544 0.171E-01 0.421E+00
RMM: 4 -0.166201662378E+04 0.80024E+00 -0.60054E-02 2462 0.140E-01 0.269E+00
RMM: 5 -0.166190014265E+04 0.11648E+00 -0.24948E-02 2511 0.923E-02 0.135E+00
RMM: 6 -0.166180866099E+04 0.91482E-01 -0.13642E-02 2513 0.637E-02 0.454E-01
RMM: 7 -0.166180646000E+04 0.22010E-02 -0.69389E-03 2526 0.458E-02 0.386E-01
RMM: 8 -0.166180259628E+04 0.38637E-02 -0.24252E-03 2441 0.305E-02 0.252E-01
RMM: 9 -0.166180523970E+04 -0.26434E-02 -0.21758E-03 2529 0.238E-02 0.329E-01
RMM: 10 -0.166180156341E+04 0.36763E-02 -0.16211E-03 2562 0.222E-02 0.161E-01
RMM: 11 -0.166180090263E+04 0.66078E-03 -0.61382E-04 2459 0.161E-02 0.729E-02
RMM: 12 -0.166180086197E+04 0.40656E-04 -0.20400E-04 2394 0.904E-03 0.533E-02
RMM: 13 -0.166180075705E+04 0.10492E-03 -0.62889E-05 2079 0.492E-03 0.254E-02
RMM: 14 -0.166180074470E+04 0.12343E-04 -0.23334E-05 1555 0.278E-03 0.172E-02
RMM: 15 -0.166180074061E+04 0.40931E-05 -0.91295E-06 1384 0.187E-03
4998 T= 1641. E= -.14736771E+04 F= -.16618007E+04 E0= -.16617774E+04 EK= 0.60861E+02 SP= 0.13E+03 SK= 0.25E-01
Information: wavefunction orthogonal band 1205 0.8781
Information: wavefunction orthogonal band 1206 0.8918
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166154781175E+04 0.25293E+00 -0.14982E+00 2420 0.887E-01 0.665E-01
RMM: 2 -0.166170224217E+04 -0.15443E+00 -0.39328E-01 2902 0.330E-01 0.184E+00
RMM: 3 -0.166168919334E+04 0.13049E-01 -0.62876E-02 2581 0.142E-01 0.181E+00
RMM: 4 -0.166166326147E+04 0.25932E-01 -0.24578E-02 2494 0.937E-02 0.123E+00
RMM: 5 -0.166162055454E+04 0.42707E-01 -0.95243E-03 2496 0.571E-02 0.737E-01
RMM: 6 -0.166159340269E+04 0.27152E-01 -0.57483E-03 2567 0.398E-02 0.347E-01
RMM: 7 -0.166159073068E+04 0.26720E-02 -0.26208E-03 2455 0.316E-02 0.247E-01
RMM: 8 -0.166159685077E+04 -0.61201E-02 -0.30883E-03 2619 0.274E-02 0.384E-01
RMM: 9 -0.166159034692E+04 0.65039E-02 -0.22163E-03 2600 0.245E-02 0.218E-01
RMM: 10 -0.166158923276E+04 0.11142E-02 -0.11475E-03 2525 0.196E-02 0.996E-02
RMM: 11 -0.166158895695E+04 0.27580E-03 -0.28929E-04 2402 0.113E-02 0.589E-02
RMM: 12 -0.166158886724E+04 0.89713E-04 -0.72069E-05 2142 0.556E-03 0.208E-02
RMM: 13 -0.166158886182E+04 0.54205E-05 -0.22058E-05 1545 0.274E-03
4999 T= 1626. E= -.14736698E+04 F= -.16615889E+04 E0= -.16615680E+04 EK= 0.60304E+02 SP= 0.13E+03 SK= 0.53E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166117881334E+04 0.41005E+00 -0.15158E+00 2420 0.894E-01 0.664E-01
RMM: 2 -0.166131761361E+04 -0.13880E+00 -0.40138E-01 2893 0.331E-01 0.163E+00
RMM: 3 -0.166134916146E+04 -0.31548E-01 -0.65655E-02 2598 0.144E-01 0.207E+00
RMM: 4 -0.166144340349E+04 -0.94242E-01 -0.43823E-02 2496 0.114E-01 0.197E+00
RMM: 5 -0.166131715834E+04 0.12625E+00 -0.19838E-02 2481 0.800E-02 0.126E+00
RMM: 6 -0.166122341969E+04 0.93739E-01 -0.91977E-03 2477 0.555E-02 0.350E-01
RMM: 7 -0.166122497999E+04 -0.15603E-02 -0.53902E-03 2527 0.410E-02 0.369E-01
RMM: 8 -0.166122299757E+04 0.19824E-02 -0.25704E-03 2485 0.302E-02 0.240E-01
RMM: 9 -0.166122725092E+04 -0.42534E-02 -0.27096E-03 2598 0.259E-02 0.381E-01
RMM: 10 -0.166122156091E+04 0.56900E-02 -0.17101E-03 2562 0.232E-02 0.135E-01
RMM: 11 -0.166122122115E+04 0.33976E-03 -0.46869E-04 2431 0.142E-02 0.695E-02
RMM: 12 -0.166122110066E+04 0.12049E-03 -0.14020E-04 2332 0.738E-03 0.409E-02
RMM: 13 -0.166122103938E+04 0.61279E-04 -0.45732E-05 1765 0.381E-03 0.195E-02
RMM: 14 -0.166122103084E+04 0.85379E-05 -0.15601E-05 1431 0.243E-03
5000 T= 1603. E= -.14736744E+04 F= -.16612210E+04 E0= -.16612066E+04 EK= 0.59459E+02 SP= 0.13E+03 SK= 0.86E-01
Information: wavefunction orthogonal band 1208 0.8367
Information: wavefunction orthogonal band 1209 0.8980
Information: wavefunction orthogonal band 1210 0.8551
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166063778645E+04 0.58325E+00 -0.14548E+00 2420 0.880E-01 0.629E-01
RMM: 2 -0.166068391550E+04 -0.46129E-01 -0.37363E-01 2889 0.323E-01 0.663E-01
RMM: 3 -0.166124850478E+04 -0.56459E+00 -0.76527E-02 2554 0.152E-01 0.402E+00
RMM: 4 -0.166072736025E+04 0.52114E+00 -0.30067E-02 2456 0.106E-01 0.932E-01
RMM: 5 -0.166069930803E+04 0.28052E-01 -0.11643E-02 2586 0.623E-02 0.751E-01
RMM: 6 -0.166068802311E+04 0.11285E-01 -0.67533E-03 2477 0.443E-02 0.474E-01
RMM: 7 -0.166067995812E+04 0.80650E-02 -0.42155E-03 2517 0.360E-02 0.331E-01
RMM: 8 -0.166067749198E+04 0.24661E-02 -0.17962E-03 2467 0.262E-02 0.184E-01
RMM: 9 -0.166067806802E+04 -0.57604E-03 -0.12995E-03 2500 0.219E-02 0.181E-01
RMM: 10 -0.166068067416E+04 -0.26061E-02 -0.16428E-03 2667 0.201E-02 0.273E-01
RMM: 11 -0.166067719561E+04 0.34785E-02 -0.87021E-04 2557 0.155E-02 0.825E-02
RMM: 12 -0.166067702403E+04 0.17158E-03 -0.17599E-04 2316 0.846E-03 0.407E-02
RMM: 13 -0.166067698329E+04 0.40745E-04 -0.50205E-05 1864 0.406E-03 0.240E-02
RMM: 14 -0.166067697318E+04 0.10109E-04 -0.18150E-05 1457 0.245E-03 0.163E-02
RMM: 15 -0.166067696844E+04 0.47341E-05 -0.73431E-06 1382 0.171E-03
5001 T= 1573. E= -.14736771E+04 F= -.16606770E+04 E0= -.16606687E+04 EK= 0.58349E+02 SP= 0.13E+03 SK= 0.12E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165986112782E+04 0.81585E+00 -0.14764E+00 2421 0.873E-01 0.627E-01
RMM: 2 -0.166006884737E+04 -0.20772E+00 -0.40331E-01 2881 0.332E-01 0.225E+00
RMM: 3 -0.165995581448E+04 0.11303E+00 -0.63295E-02 2584 0.144E-01 0.136E+00
RMM: 4 -0.166011416877E+04 -0.15835E+00 -0.31767E-02 2605 0.936E-02 0.176E+00
RMM: 5 -0.165991916892E+04 0.19500E+00 -0.13726E-02 2467 0.650E-02 0.660E-01
RMM: 6 -0.165990929151E+04 0.98774E-02 -0.88845E-03 2513 0.502E-02 0.463E-01
RMM: 7 -0.165990520982E+04 0.40817E-02 -0.43043E-03 2511 0.363E-02 0.319E-01
RMM: 8 -0.165990326283E+04 0.19470E-02 -0.21126E-03 2473 0.279E-02 0.205E-01
RMM: 9 -0.165990493384E+04 -0.16710E-02 -0.15624E-03 2517 0.232E-02 0.218E-01
RMM: 10 -0.165990452171E+04 0.41213E-03 -0.11156E-03 2551 0.167E-02 0.191E-01
RMM: 11 -0.165990241279E+04 0.21089E-02 -0.45556E-04 2466 0.134E-02 0.575E-02
RMM: 12 -0.165990236876E+04 0.44024E-04 -0.12957E-04 2304 0.728E-03 0.345E-02
RMM: 13 -0.165990234404E+04 0.24720E-04 -0.45313E-05 1778 0.388E-03 0.208E-02
RMM: 14 -0.165990233165E+04 0.12398E-04 -0.15445E-05 1433 0.233E-03 0.125E-02
RMM: 15 -0.165990232888E+04 0.27614E-05 -0.70510E-06 1381 0.164E-03
5002 T= 1536. E= -.14736659E+04 F= -.16599023E+04 E0= -.16598969E+04 EK= 0.56964E+02 SP= 0.13E+03 SK= 0.14E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165888714460E+04 0.10152E+01 -0.14815E+00 2420 0.884E-01 0.621E-01
RMM: 2 -0.165895958283E+04 -0.72438E-01 -0.37674E-01 2891 0.329E-01 0.944E-01
RMM: 3 -0.165913769358E+04 -0.17811E+00 -0.64613E-02 2581 0.143E-01 0.224E+00
RMM: 4 -0.165954214655E+04 -0.40445E+00 -0.51163E-02 2562 0.114E-01 0.366E+00
RMM: 5 -0.165894645312E+04 0.59569E+00 -0.24337E-02 2482 0.908E-02 0.715E-01
RMM: 6 -0.165893313698E+04 0.13316E-01 -0.11203E-02 2513 0.602E-02 0.434E-01
RMM: 7 -0.165893147566E+04 0.16613E-02 -0.50752E-03 2528 0.394E-02 0.365E-01
RMM: 8 -0.165893079446E+04 0.68120E-03 -0.26845E-03 2493 0.288E-02 0.307E-01
RMM: 9 -0.165892876305E+04 0.20314E-02 -0.18608E-03 2527 0.226E-02 0.256E-01
RMM: 10 -0.165892706579E+04 0.16973E-02 -0.11431E-03 2503 0.207E-02 0.138E-01
RMM: 11 -0.165892671390E+04 0.35189E-03 -0.46132E-04 2437 0.142E-02 0.753E-02
RMM: 12 -0.165892658681E+04 0.12710E-03 -0.14149E-04 2307 0.797E-03 0.393E-02
RMM: 13 -0.165892655398E+04 0.32832E-04 -0.48459E-05 1828 0.402E-03 0.212E-02
RMM: 14 -0.165892654343E+04 0.10542E-04 -0.18441E-05 1466 0.249E-03 0.143E-02
RMM: 15 -0.165892653905E+04 0.43820E-05 -0.78090E-06 1381 0.175E-03
5003 T= 1493. E= -.14736383E+04 F= -.16589265E+04 E0= -.16589222E+04 EK= 0.55378E+02 SP= 0.13E+03 SK= 0.14E+00
Information: wavefunction orthogonal band 1210 0.8583
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165792576416E+04 0.10008E+01 -0.14421E+00 2420 0.874E-01 0.624E-01
RMM: 2 -0.165802675289E+04 -0.10099E+00 -0.36398E-01 2901 0.323E-01 0.128E+00
RMM: 3 -0.165810925151E+04 -0.82499E-01 -0.60138E-02 2597 0.138E-01 0.210E+00
RMM: 4 -0.165852680156E+04 -0.41755E+00 -0.52724E-02 2519 0.118E-01 0.333E+00
RMM: 5 -0.165799817665E+04 0.52862E+00 -0.25109E-02 2474 0.915E-02 0.794E-01
RMM: 6 -0.165796753447E+04 0.30642E-01 -0.10058E-02 2508 0.580E-02 0.372E-01
RMM: 7 -0.165796867551E+04 -0.11410E-02 -0.56983E-03 2542 0.402E-02 0.376E-01
RMM: 8 -0.165796503085E+04 0.36447E-02 -0.23153E-03 2452 0.299E-02 0.210E-01
RMM: 9 -0.165797120396E+04 -0.61731E-02 -0.24956E-03 2603 0.243E-02 0.380E-01
RMM: 10 -0.165796466210E+04 0.65419E-02 -0.19464E-03 2609 0.231E-02 0.173E-01
RMM: 11 -0.165796389044E+04 0.77167E-03 -0.57256E-04 2454 0.154E-02 0.658E-02
RMM: 12 -0.165796382934E+04 0.61100E-04 -0.15044E-04 2302 0.805E-03 0.431E-02
RMM: 13 -0.165796376686E+04 0.62474E-04 -0.56818E-05 1945 0.427E-03 0.201E-02
RMM: 14 -0.165796375776E+04 0.91021E-05 -0.18321E-05 1475 0.263E-03
5004 T= 1451. E= -.14736206E+04 F= -.16579638E+04 E0= -.16579613E+04 EK= 0.53819E+02 SP= 0.13E+03 SK= 0.13E+00
Information: wavefunction orthogonal band 1209 0.8740
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165720153447E+04 0.76223E+00 -0.13362E+00 2420 0.832E-01 0.592E-01
RMM: 2 -0.165725351605E+04 -0.51982E-01 -0.35172E-01 2905 0.311E-01 0.782E-01
RMM: 3 -0.165755868480E+04 -0.30517E+00 -0.62190E-02 2550 0.140E-01 0.294E+00
RMM: 4 -0.165754035225E+04 0.18333E-01 -0.41224E-02 2553 0.106E-01 0.234E+00
RMM: 5 -0.165727840133E+04 0.26195E+00 -0.17578E-02 2477 0.770E-02 0.942E-01
RMM: 6 -0.165724219794E+04 0.36203E-01 -0.91841E-03 2518 0.530E-02 0.348E-01
RMM: 7 -0.165724082622E+04 0.13717E-02 -0.45056E-03 2505 0.378E-02 0.314E-01
RMM: 8 -0.165724048250E+04 0.34372E-03 -0.19740E-03 2461 0.267E-02 0.285E-01
RMM: 9 -0.165724300452E+04 -0.25220E-02 -0.22684E-03 2606 0.242E-02 0.316E-01
RMM: 10 -0.165723873986E+04 0.42647E-02 -0.15275E-03 2570 0.214E-02 0.155E-01
RMM: 11 -0.165723830667E+04 0.43319E-03 -0.53837E-04 2437 0.154E-02 0.713E-02
RMM: 12 -0.165723823347E+04 0.73194E-04 -0.15761E-04 2314 0.856E-03 0.337E-02
RMM: 13 -0.165723821748E+04 0.15990E-04 -0.48102E-05 1842 0.408E-03 0.245E-02
RMM: 14 -0.165723820642E+04 0.11068E-04 -0.19164E-05 1491 0.255E-03 0.159E-02
RMM: 15 -0.165723820139E+04 0.50228E-05 -0.73131E-06 1380 0.164E-03
5005 T= 1416. E= -.14736103E+04 F= -.16572382E+04 E0= -.16572394E+04 EK= 0.52549E+02 SP= 0.13E+03 SK= 0.11E+00
Information: wavefunction orthogonal band 1207 0.8905
Information: wavefunction orthogonal band 1208 0.8904
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165680519740E+04 0.43301E+00 -0.12624E+00 2420 0.802E-01 0.575E-01
RMM: 2 -0.165686868644E+04 -0.63489E-01 -0.33883E-01 2910 0.304E-01 0.973E-01
RMM: 3 -0.165701006551E+04 -0.14138E+00 -0.51614E-02 2583 0.129E-01 0.228E+00
RMM: 4 -0.165689860445E+04 0.11146E+00 -0.20868E-02 2528 0.838E-02 0.940E-01
RMM: 5 -0.165688047779E+04 0.18127E-01 -0.97729E-03 2526 0.539E-02 0.896E-01
RMM: 6 -0.165684668813E+04 0.33790E-01 -0.74947E-03 2509 0.468E-02 0.468E-01
RMM: 7 -0.165684243351E+04 0.42546E-02 -0.38097E-03 2497 0.349E-02 0.299E-01
RMM: 8 -0.165684071633E+04 0.17172E-02 -0.14789E-03 2446 0.246E-02 0.179E-01
RMM: 9 -0.165684366002E+04 -0.29437E-02 -0.15187E-03 2560 0.217E-02 0.253E-01
RMM: 10 -0.165684153240E+04 0.21276E-02 -0.12017E-03 2586 0.172E-02 0.169E-01
RMM: 11 -0.165684006828E+04 0.14641E-02 -0.44679E-04 2459 0.135E-02 0.502E-02
RMM: 12 -0.165684003640E+04 0.31872E-04 -0.10538E-04 2258 0.682E-03 0.302E-02
RMM: 13 -0.165684001949E+04 0.16914E-04 -0.30382E-05 1612 0.331E-03 0.141E-02
RMM: 14 -0.165684002414E+04 -0.46492E-05 -0.99479E-06 1385 0.188E-03
5006 T= 1393. E= -.14736156E+04 F= -.16568400E+04 E0= -.16568464E+04 EK= 0.51673E+02 SP= 0.13E+03 SK= 0.75E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165665480018E+04 0.18522E+00 -0.12357E+00 2420 0.796E-01 0.589E-01
RMM: 2 -0.165670489181E+04 -0.50092E-01 -0.32184E-01 2911 0.301E-01 0.732E-01
RMM: 3 -0.165698834204E+04 -0.28345E+00 -0.56421E-02 2566 0.132E-01 0.293E+00
RMM: 4 -0.165676037431E+04 0.22797E+00 -0.34414E-02 2485 0.105E-01 0.120E+00
RMM: 5 -0.165669375319E+04 0.66621E-01 -0.13722E-02 2456 0.730E-02 0.463E-01
RMM: 6 -0.165673648637E+04 -0.42733E-01 -0.74393E-03 2602 0.411E-02 0.892E-01
RMM: 7 -0.165669332948E+04 0.43157E-01 -0.53295E-03 2542 0.381E-02 0.375E-01
RMM: 8 -0.165669135243E+04 0.19770E-02 -0.24229E-03 2487 0.289E-02 0.279E-01
RMM: 9 -0.165669061295E+04 0.73948E-03 -0.18581E-03 2545 0.223E-02 0.262E-01
RMM: 10 -0.165668826695E+04 0.23460E-02 -0.10162E-03 2511 0.191E-02 0.103E-01
RMM: 11 -0.165668807227E+04 0.19467E-03 -0.36949E-04 2436 0.125E-02 0.604E-02
RMM: 12 -0.165668801109E+04 0.61188E-04 -0.12238E-04 2310 0.721E-03 0.385E-02
RMM: 13 -0.165668796043E+04 0.50659E-04 -0.39327E-05 1720 0.379E-03 0.189E-02
RMM: 14 -0.165668795194E+04 0.84910E-05 -0.12684E-05 1384 0.219E-03
5007 T= 1379. E= -.14736207E+04 F= -.16566880E+04 E0= -.16567003E+04 EK= 0.51141E+02 SP= 0.13E+03 SK= 0.45E-01
Information: wavefunction orthogonal band 1207 0.8759
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165664035821E+04 0.47602E-01 -0.12885E+00 2420 0.813E-01 0.586E-01
RMM: 2 -0.165667607843E+04 -0.35720E-01 -0.33126E-01 2911 0.307E-01 0.406E-01
RMM: 3 -0.165739902458E+04 -0.72295E+00 -0.78666E-02 2559 0.150E-01 0.426E+00
RMM: 4 -0.165674831994E+04 0.65070E+00 -0.36446E-02 2442 0.115E-01 0.119E+00
RMM: 5 -0.165672078403E+04 0.27536E-01 -0.14607E-02 2530 0.705E-02 0.930E-01
RMM: 6 -0.165668120153E+04 0.39582E-01 -0.82761E-03 2507 0.480E-02 0.415E-01
RMM: 7 -0.165667684000E+04 0.43615E-02 -0.29769E-03 2457 0.342E-02 0.251E-01
RMM: 8 -0.165667633592E+04 0.50409E-03 -0.15686E-03 2479 0.232E-02 0.211E-01
RMM: 9 -0.165667833692E+04 -0.20010E-02 -0.15687E-03 2586 0.209E-02 0.270E-01
RMM: 10 -0.165667705748E+04 0.12794E-02 -0.16031E-03 2651 0.197E-02 0.212E-01
RMM: 11 -0.165667518932E+04 0.18682E-02 -0.65392E-04 2502 0.153E-02 0.683E-02
RMM: 12 -0.165667510907E+04 0.80249E-04 -0.14470E-04 2292 0.809E-03 0.302E-02
RMM: 13 -0.165667509949E+04 0.95746E-05 -0.38622E-05 1704 0.375E-03
5008 T= 1371. E= -.14736293E+04 F= -.16566751E+04 E0= -.16566930E+04 EK= 0.50849E+02 SP= 0.13E+03 SK= 0.20E-01
Information: wavefunction orthogonal band 1204 0.8976
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165668522385E+04 -0.10115E-01 -0.13030E+00 2421 0.811E-01 0.604E-01
RMM: 2 -0.165673229315E+04 -0.47069E-01 -0.34217E-01 2897 0.309E-01 0.570E-01
RMM: 3 -0.165714163850E+04 -0.40935E+00 -0.71444E-02 2560 0.144E-01 0.278E+00
RMM: 4 -0.165684875380E+04 0.29288E+00 -0.37599E-02 2454 0.112E-01 0.155E+00
RMM: 5 -0.165678523313E+04 0.63521E-01 -0.16700E-02 2572 0.714E-02 0.143E+00
RMM: 6 -0.165672540417E+04 0.59829E-01 -0.10378E-02 2489 0.564E-02 0.457E-01
RMM: 7 -0.165672392330E+04 0.14809E-02 -0.44473E-03 2495 0.394E-02 0.311E-01
RMM: 8 -0.165672319045E+04 0.73285E-03 -0.15811E-03 2441 0.245E-02 0.222E-01
RMM: 9 -0.165672540911E+04 -0.22187E-02 -0.18955E-03 2600 0.213E-02 0.294E-01
RMM: 10 -0.165672157031E+04 0.38388E-02 -0.12272E-03 2573 0.194E-02 0.109E-01
RMM: 11 -0.165672152569E+04 0.44625E-04 -0.56959E-04 2496 0.136E-02 0.103E-01
RMM: 12 -0.165672106512E+04 0.46057E-03 -0.20019E-04 2360 0.870E-03 0.433E-02
RMM: 13 -0.165672102345E+04 0.41672E-04 -0.47548E-05 1839 0.457E-03 0.243E-02
RMM: 14 -0.165672101400E+04 0.94483E-05 -0.19764E-05 1496 0.262E-03
5009 T= 1368. E= -.14736201E+04 F= -.16567210E+04 E0= -.16567433E+04 EK= 0.50743E+02 SP= 0.13E+03 SK= 0.49E-02
Information: wavefunction orthogonal band 1207 0.8935
Information: wavefunction orthogonal band 1210 0.8972
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165681925951E+04 -0.98236E-01 -0.12823E+00 2421 0.800E-01 0.563E-01
RMM: 2 -0.165689312400E+04 -0.73864E-01 -0.33962E-01 2895 0.307E-01 0.942E-01
RMM: 3 -0.165700512910E+04 -0.11201E+00 -0.56992E-02 2561 0.134E-01 0.184E+00
RMM: 4 -0.165716154717E+04 -0.15642E+00 -0.39752E-02 2571 0.101E-01 0.240E+00
RMM: 5 -0.165688149604E+04 0.28005E+00 -0.16291E-02 2469 0.733E-02 0.907E-01
RMM: 6 -0.165686069867E+04 0.20797E-01 -0.10070E-02 2517 0.551E-02 0.396E-01
RMM: 7 -0.165685677113E+04 0.39275E-02 -0.42346E-03 2502 0.363E-02 0.281E-01
RMM: 8 -0.165685510464E+04 0.16665E-02 -0.13317E-03 2431 0.233E-02 0.169E-01
RMM: 9 -0.165685968831E+04 -0.45837E-02 -0.19460E-03 2634 0.219E-02 0.329E-01
RMM: 10 -0.165685530153E+04 0.43868E-02 -0.14680E-03 2626 0.192E-02 0.147E-01
RMM: 11 -0.165685474213E+04 0.55940E-03 -0.49698E-04 2477 0.134E-02 0.847E-02
RMM: 12 -0.165685455990E+04 0.18224E-03 -0.16807E-04 2323 0.811E-03 0.442E-02
RMM: 13 -0.165685448424E+04 0.75660E-04 -0.43543E-05 1822 0.435E-03 0.159E-02
RMM: 14 -0.165685447963E+04 0.46092E-05 -0.14251E-05 1411 0.234E-03
5010 T= 1370. E= -.14736153E+04 F= -.16568545E+04 E0= -.16568798E+04 EK= 0.50831E+02 SP= 0.13E+03 SK= 0.64E-05
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165708032708E+04 -0.22584E+00 -0.12922E+00 2420 0.797E-01 0.546E-01
RMM: 2 -0.165716320080E+04 -0.82874E-01 -0.35049E-01 2918 0.308E-01 0.115E+00
RMM: 3 -0.165720615738E+04 -0.42957E-01 -0.51099E-02 2592 0.128E-01 0.159E+00
RMM: 4 -0.165741134175E+04 -0.20518E+00 -0.33355E-02 2567 0.941E-02 0.228E+00
RMM: 5 -0.165713551483E+04 0.27583E+00 -0.15931E-02 2469 0.715E-02 0.719E-01
RMM: 6 -0.165711983221E+04 0.15683E-01 -0.76067E-03 2509 0.490E-02 0.358E-01
RMM: 7 -0.165711876754E+04 0.10647E-02 -0.31791E-03 2484 0.334E-02 0.266E-01
RMM: 8 -0.165711791115E+04 0.85639E-03 -0.17264E-03 2473 0.251E-02 0.182E-01
RMM: 9 -0.165711830848E+04 -0.39733E-03 -0.11428E-03 2508 0.202E-02 0.179E-01
RMM: 10 -0.165711940471E+04 -0.10962E-02 -0.12028E-03 2631 0.171E-02 0.193E-01
RMM: 11 -0.165711690615E+04 0.24986E-02 -0.58285E-04 2511 0.133E-02 0.649E-02
RMM: 12 -0.165711679844E+04 0.10771E-03 -0.10952E-04 2252 0.688E-03 0.251E-02
RMM: 13 -0.165711679317E+04 0.52736E-05 -0.42156E-05 1728 0.340E-03
5011 T= 1379. E= -.14736099E+04 F= -.16571168E+04 E0= -.16571440E+04 EK= 0.51157E+02 SP= 0.13E+03 SK= 0.52E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165752976718E+04 -0.41297E+00 -0.13296E+00 2420 0.802E-01 0.549E-01
RMM: 2 -0.165770444669E+04 -0.17468E+00 -0.38138E-01 2923 0.314E-01 0.189E+00
RMM: 3 -0.165760632181E+04 0.98125E-01 -0.56576E-02 2582 0.136E-01 0.111E+00
RMM: 4 -0.165791443974E+04 -0.30812E+00 -0.39396E-02 2576 0.101E-01 0.251E+00
RMM: 5 -0.165757881526E+04 0.33562E+00 -0.17842E-02 2477 0.754E-02 0.539E-01
RMM: 6 -0.165757286682E+04 0.59484E-02 -0.80498E-03 2527 0.510E-02 0.340E-01
RMM: 7 -0.165757467061E+04 -0.18038E-02 -0.41605E-03 2511 0.337E-02 0.410E-01
RMM: 8 -0.165756948113E+04 0.51895E-02 -0.19538E-03 2460 0.273E-02 0.175E-01
RMM: 9 -0.165756931071E+04 0.17042E-03 -0.10000E-03 2459 0.206E-02 0.130E-01
RMM: 10 -0.165757138669E+04 -0.20760E-02 -0.89535E-04 2565 0.158E-02 0.186E-01
RMM: 11 -0.165756908332E+04 0.23034E-02 -0.47131E-04 2505 0.112E-02 0.648E-02
RMM: 12 -0.165756893152E+04 0.15180E-03 -0.10300E-04 2246 0.671E-03 0.261E-02
RMM: 13 -0.165756891987E+04 0.11649E-04 -0.33223E-05 1651 0.319E-03 0.136E-02
RMM: 14 -0.165756891903E+04 0.84075E-06 -0.11224E-05 1391 0.197E-03
5012 T= 1396. E= -.14736055E+04 F= -.16575689E+04 E0= -.16575967E+04 EK= 0.51775E+02 SP= 0.13E+03 SK= 0.18E-01
Information: wavefunction orthogonal band 1208 0.8995
Information: wavefunction orthogonal band 1209 0.8876
Information: wavefunction orthogonal band 1210 0.8697
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165816443005E+04 -0.59551E+00 -0.12993E+00 2421 0.791E-01 0.568E-01
RMM: 2 -0.165832177625E+04 -0.15735E+00 -0.37974E-01 2928 0.309E-01 0.170E+00
RMM: 3 -0.165825669232E+04 0.65084E-01 -0.55780E-02 2562 0.134E-01 0.127E+00
RMM: 4 -0.165868567043E+04 -0.42898E+00 -0.44221E-02 2573 0.105E-01 0.310E+00
RMM: 5 -0.165821314392E+04 0.47253E+00 -0.21481E-02 2484 0.827E-02 0.528E-01
RMM: 6 -0.165821018470E+04 0.29592E-02 -0.83083E-03 2521 0.524E-02 0.457E-01
RMM: 7 -0.165820545989E+04 0.47248E-02 -0.32427E-03 2451 0.345E-02 0.277E-01
RMM: 8 -0.165820729610E+04 -0.18362E-02 -0.25257E-03 2535 0.275E-02 0.273E-01
RMM: 9 -0.165820691297E+04 0.38313E-03 -0.20931E-03 2593 0.231E-02 0.236E-01
RMM: 10 -0.165820406350E+04 0.28495E-02 -0.11819E-03 2541 0.184E-02 0.109E-01
RMM: 11 -0.165820363108E+04 0.43243E-03 -0.32438E-04 2426 0.112E-02 0.637E-02
RMM: 12 -0.165820352262E+04 0.10846E-03 -0.94070E-05 2271 0.640E-03 0.312E-02
RMM: 13 -0.165820349852E+04 0.24101E-04 -0.28645E-05 1634 0.316E-03 0.143E-02
RMM: 14 -0.165820349850E+04 0.17200E-07 -0.12177E-05 1398 0.196E-03
5013 T= 1419. E= -.14736197E+04 F= -.16582035E+04 E0= -.16582299E+04 EK= 0.52649E+02 SP= 0.13E+03 SK= 0.34E-01
Information: wavefunction orthogonal band 1198 0.8673
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165881526871E+04 -0.61177E+00 -0.12899E+00 2420 0.794E-01 0.592E-01
RMM: 2 -0.165890550525E+04 -0.90237E-01 -0.37436E-01 2932 0.307E-01 0.101E+00
RMM: 3 -0.165900331129E+04 -0.97806E-01 -0.59656E-02 2543 0.137E-01 0.167E+00
RMM: 4 -0.165900732647E+04 -0.40152E-02 -0.33272E-02 2612 0.920E-02 0.160E+00
RMM: 5 -0.165890883837E+04 0.98488E-01 -0.13177E-02 2483 0.635E-02 0.127E+00
RMM: 6 -0.165885930811E+04 0.49530E-01 -0.96730E-03 2531 0.523E-02 0.396E-01
RMM: 7 -0.165885554256E+04 0.37656E-02 -0.41328E-03 2497 0.366E-02 0.252E-01
RMM: 8 -0.165885444797E+04 0.10946E-02 -0.13524E-03 2429 0.236E-02 0.150E-01
RMM: 9 -0.165885475091E+04 -0.30294E-03 -0.94813E-04 2475 0.191E-02 0.152E-01
RMM: 10 -0.165885457909E+04 0.17182E-03 -0.66165E-04 2495 0.157E-02 0.127E-01
RMM: 11 -0.165885494959E+04 -0.37050E-03 -0.44158E-04 2477 0.113E-02 0.124E-01
RMM: 12 -0.165885418008E+04 0.76951E-03 -0.20833E-04 2385 0.782E-03 0.510E-02
RMM: 13 -0.165885406737E+04 0.11272E-03 -0.41999E-05 1734 0.418E-03 0.164E-02
RMM: 14 -0.165885406251E+04 0.48566E-05 -0.13639E-05 1413 0.225E-03
5014 T= 1445. E= -.14736317E+04 F= -.16588541E+04 E0= -.16588792E+04 EK= 0.53617E+02 SP= 0.13E+03 SK= 0.50E-01
Information: wavefunction orthogonal band 1195 0.8951
Information: wavefunction orthogonal band 1200 0.8804
Information: wavefunction orthogonal band 1206 0.8898
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165934262999E+04 -0.48856E+00 -0.12626E+00 2420 0.797E-01 0.631E-01
RMM: 2 -0.165942933507E+04 -0.86705E-01 -0.34694E-01 2923 0.300E-01 0.117E+00
RMM: 3 -0.165954086834E+04 -0.11153E+00 -0.56353E-02 2571 0.133E-01 0.213E+00
RMM: 4 -0.165944885806E+04 0.92010E-01 -0.28013E-02 2479 0.988E-02 0.114E+00
RMM: 5 -0.165945289331E+04 -0.40352E-02 -0.12284E-02 2487 0.637E-02 0.117E+00
RMM: 6 -0.165938148044E+04 0.71413E-01 -0.59276E-03 2485 0.433E-02 0.279E-01
RMM: 7 -0.165938164424E+04 -0.16380E-03 -0.32505E-03 2542 0.324E-02 0.248E-01
RMM: 8 -0.165938003502E+04 0.16092E-02 -0.18740E-03 2523 0.231E-02 0.203E-01
RMM: 9 -0.165938322739E+04 -0.31924E-02 -0.19046E-03 2620 0.224E-02 0.307E-01
RMM: 10 -0.165937930973E+04 0.39177E-02 -0.11597E-03 2571 0.178E-02 0.137E-01
RMM: 11 -0.165937892182E+04 0.38791E-03 -0.41025E-04 2440 0.130E-02 0.703E-02
RMM: 12 -0.165937879482E+04 0.12701E-03 -0.10299E-04 2273 0.665E-03 0.314E-02
RMM: 13 -0.165937875944E+04 0.35379E-04 -0.35015E-05 1659 0.331E-03 0.167E-02
RMM: 14 -0.165937875029E+04 0.91511E-05 -0.97295E-06 1380 0.192E-03
5015 T= 1470. E= -.14736368E+04 F= -.16593788E+04 E0= -.16594039E+04 EK= 0.54519E+02 SP= 0.13E+03 SK= 0.61E-01
Information: wavefunction orthogonal band 1210 0.8799
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165966598549E+04 -0.28723E+00 -0.12999E+00 2420 0.804E-01 0.605E-01
RMM: 2 -0.165976046391E+04 -0.94478E-01 -0.36040E-01 2925 0.306E-01 0.120E+00
RMM: 3 -0.165984373246E+04 -0.83269E-01 -0.55828E-02 2575 0.133E-01 0.201E+00
RMM: 4 -0.165979024141E+04 0.53491E-01 -0.34390E-02 2501 0.102E-01 0.115E+00
RMM: 5 -0.165971486666E+04 0.75375E-01 -0.11746E-02 2456 0.669E-02 0.509E-01
RMM: 6 -0.165971542900E+04 -0.56234E-03 -0.51334E-03 2636 0.353E-02 0.486E-01
RMM: 7 -0.165970697967E+04 0.84493E-02 -0.33147E-03 2506 0.311E-02 0.307E-01
RMM: 8 -0.165970555915E+04 0.14205E-02 -0.16230E-03 2481 0.241E-02 0.236E-01
RMM: 9 -0.165970716494E+04 -0.16058E-02 -0.17410E-03 2600 0.207E-02 0.275E-01
RMM: 10 -0.165970397578E+04 0.31892E-02 -0.10319E-03 2547 0.187E-02 0.964E-02
RMM: 11 -0.165970375977E+04 0.21601E-03 -0.23854E-04 2394 0.105E-02 0.448E-02
RMM: 12 -0.165970372393E+04 0.35847E-04 -0.59504E-05 2017 0.506E-03 0.245E-02
RMM: 13 -0.165970371591E+04 0.80194E-05 -0.25353E-05 1581 0.276E-03
5016 T= 1490. E= -.14736377E+04 F= -.16597037E+04 E0= -.16597292E+04 EK= 0.55259E+02 SP= 0.13E+03 SK= 0.66E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165975003923E+04 -0.46315E-01 -0.13133E+00 2421 0.804E-01 0.583E-01
RMM: 2 -0.165982348270E+04 -0.73443E-01 -0.38248E-01 2940 0.310E-01 0.834E-01
RMM: 3 -0.165997080891E+04 -0.14733E+00 -0.59032E-02 2559 0.136E-01 0.189E+00
RMM: 4 -0.166009005807E+04 -0.11925E+00 -0.40816E-02 2498 0.110E-01 0.308E+00
RMM: 5 -0.165983000545E+04 0.26005E+00 -0.17752E-02 2475 0.793E-02 0.748E-01
RMM: 6 -0.165979444572E+04 0.35560E-01 -0.78481E-03 2501 0.523E-02 0.333E-01
RMM: 7 -0.165979196711E+04 0.24786E-02 -0.38889E-03 2516 0.356E-02 0.268E-01
RMM: 8 -0.165979109202E+04 0.87509E-03 -0.14095E-03 2435 0.238E-02 0.169E-01
RMM: 9 -0.165979342750E+04 -0.23355E-02 -0.14499E-03 2563 0.205E-02 0.254E-01
RMM: 10 -0.165979203130E+04 0.13962E-02 -0.13361E-03 2626 0.178E-02 0.177E-01
RMM: 11 -0.165979056294E+04 0.14684E-02 -0.50702E-04 2474 0.134E-02 0.702E-02
RMM: 12 -0.165979044640E+04 0.11654E-03 -0.15314E-04 2330 0.766E-03 0.380E-02
RMM: 13 -0.165979039843E+04 0.47976E-04 -0.43836E-05 1741 0.386E-03 0.222E-02
RMM: 14 -0.165979039074E+04 0.76876E-05 -0.13614E-05 1397 0.234E-03
5017 T= 1503. E= -.14736406E+04 F= -.16597904E+04 E0= -.16598156E+04 EK= 0.55774E+02 SP= 0.13E+03 SK= 0.67E-01
Information: wavefunction orthogonal band 1206 0.8763
Information: wavefunction orthogonal band 1208 0.8988
Information: wavefunction orthogonal band 1209 0.8731
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165957468139E+04 0.21572E+00 -0.12814E+00 2422 0.799E-01 0.561E-01
RMM: 2 -0.165961468976E+04 -0.40008E-01 -0.36333E-01 2926 0.307E-01 0.399E-01
RMM: 3 -0.166015985622E+04 -0.54517E+00 -0.73559E-02 2555 0.146E-01 0.323E+00
RMM: 4 -0.165970265083E+04 0.45721E+00 -0.34487E-02 2450 0.109E-01 0.155E+00
RMM: 5 -0.165965152363E+04 0.51127E-01 -0.13606E-02 2559 0.668E-02 0.947E-01
RMM: 6 -0.165961707183E+04 0.34452E-01 -0.75188E-03 2481 0.478E-02 0.370E-01
RMM: 7 -0.165961461654E+04 0.24553E-02 -0.28043E-03 2479 0.323E-02 0.239E-01
RMM: 8 -0.165961471261E+04 -0.96075E-04 -0.15882E-03 2523 0.221E-02 0.198E-01
RMM: 9 -0.165961785680E+04 -0.31442E-02 -0.18527E-03 2630 0.206E-02 0.276E-01
RMM: 10 -0.165961478581E+04 0.30710E-02 -0.14753E-03 2627 0.192E-02 0.184E-01
RMM: 11 -0.165961324801E+04 0.15378E-02 -0.54319E-04 2466 0.147E-02 0.472E-02
RMM: 12 -0.165961321122E+04 0.36796E-04 -0.10364E-04 2252 0.694E-03 0.240E-02
RMM: 13 -0.165961320808E+04 0.31338E-05 -0.33721E-05 1651 0.312E-03
5018 T= 1510. E= -.14736403E+04 F= -.16596132E+04 E0= -.16596369E+04 EK= 0.56027E+02 SP= 0.13E+03 SK= 0.65E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165912316501E+04 0.49005E+00 -0.13570E+00 2422 0.816E-01 0.588E-01
RMM: 2 -0.165917138456E+04 -0.48220E-01 -0.39107E-01 2937 0.316E-01 0.516E-01
RMM: 3 -0.165966794714E+04 -0.49656E+00 -0.71917E-02 2556 0.147E-01 0.351E+00
RMM: 4 -0.165930884659E+04 0.35910E+00 -0.39565E-02 2467 0.116E-01 0.190E+00
RMM: 5 -0.165924296806E+04 0.65879E-01 -0.17260E-02 2494 0.781E-02 0.107E+00
RMM: 6 -0.165916914689E+04 0.73821E-01 -0.91039E-03 2533 0.515E-02 0.343E-01
RMM: 7 -0.165916567958E+04 0.34673E-02 -0.31083E-03 2439 0.354E-02 0.255E-01
RMM: 8 -0.165916768750E+04 -0.20079E-02 -0.18147E-03 2513 0.238E-02 0.269E-01
RMM: 9 -0.165916635785E+04 0.13297E-02 -0.14322E-03 2527 0.195E-02 0.225E-01
RMM: 10 -0.165916503931E+04 0.13185E-02 -0.10425E-03 2550 0.188E-02 0.116E-01
RMM: 11 -0.165916472783E+04 0.31148E-03 -0.45987E-04 2471 0.131E-02 0.706E-02
RMM: 12 -0.165916456435E+04 0.16349E-03 -0.11392E-04 2279 0.723E-03 0.278E-02
RMM: 13 -0.165916456309E+04 0.12611E-05 -0.36330E-05 1678 0.343E-03
5019 T= 1510. E= -.14736221E+04 F= -.16591646E+04 E0= -.16591844E+04 EK= 0.56018E+02 SP= 0.13E+03 SK= 0.63E-01
Information: wavefunction orthogonal band 1202 0.8994
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165854197352E+04 0.62259E+00 -0.14261E+00 2425 0.832E-01 0.584E-01
RMM: 2 -0.165867608803E+04 -0.13411E+00 -0.42114E-01 2929 0.324E-01 0.154E+00
RMM: 3 -0.165865453150E+04 0.21557E-01 -0.56627E-02 2594 0.136E-01 0.150E+00
RMM: 4 -0.165876820408E+04 -0.11367E+00 -0.35745E-02 2513 0.104E-01 0.189E+00
RMM: 5 -0.165864600791E+04 0.12220E+00 -0.15381E-02 2473 0.712E-02 0.946E-01
RMM: 6 -0.165858966644E+04 0.56341E-01 -0.76195E-03 2503 0.493E-02 0.332E-01
RMM: 7 -0.165858883463E+04 0.83181E-03 -0.38459E-03 2511 0.351E-02 0.285E-01
RMM: 8 -0.165859040119E+04 -0.15666E-02 -0.26896E-03 2553 0.268E-02 0.316E-01
RMM: 9 -0.165858764810E+04 0.27531E-02 -0.18635E-03 2550 0.223E-02 0.225E-01
RMM: 10 -0.165858603029E+04 0.16178E-02 -0.93153E-04 2491 0.189E-02 0.117E-01
RMM: 11 -0.165858576327E+04 0.26701E-03 -0.34962E-04 2409 0.122E-02 0.581E-02
RMM: 12 -0.165858569492E+04 0.68357E-04 -0.99093E-05 2270 0.655E-03 0.335E-02
RMM: 13 -0.165858565562E+04 0.39295E-04 -0.34558E-05 1674 0.338E-03 0.163E-02
RMM: 14 -0.165858565144E+04 0.41872E-05 -0.10547E-05 1381 0.201E-03
5020 T= 1506. E= -.14736001E+04 F= -.16585857E+04 E0= -.16585993E+04 EK= 0.55873E+02 SP= 0.13E+03 SK= 0.60E-01
Information: wavefunction orthogonal band 1206 0.8831
Information: wavefunction orthogonal band 1207 0.8628
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165806912885E+04 0.51653E+00 -0.14070E+00 2426 0.823E-01 0.555E-01
RMM: 2 -0.165813497846E+04 -0.65850E-01 -0.41486E-01 2941 0.320E-01 0.759E-01
RMM: 3 -0.165835127481E+04 -0.21630E+00 -0.57234E-02 2585 0.135E-01 0.260E+00
RMM: 4 -0.165820325599E+04 0.14802E+00 -0.37707E-02 2495 0.107E-01 0.128E+00
RMM: 5 -0.165815991214E+04 0.43344E-01 -0.15018E-02 2464 0.748E-02 0.932E-01
RMM: 6 -0.165812220054E+04 0.37712E-01 -0.61521E-03 2529 0.424E-02 0.489E-01
RMM: 7 -0.165811498395E+04 0.72166E-02 -0.35390E-03 2505 0.339E-02 0.292E-01
RMM: 8 -0.165811320718E+04 0.17768E-02 -0.13967E-03 2438 0.234E-02 0.188E-01
RMM: 9 -0.165811701369E+04 -0.38065E-02 -0.19378E-03 2637 0.223E-02 0.320E-01
RMM: 10 -0.165811302026E+04 0.39934E-02 -0.14213E-03 2616 0.196E-02 0.139E-01
RMM: 11 -0.165811245714E+04 0.56312E-03 -0.49602E-04 2473 0.135E-02 0.687E-02
RMM: 12 -0.165811230572E+04 0.15142E-03 -0.12995E-04 2293 0.740E-03 0.356E-02
RMM: 13 -0.165811226658E+04 0.39135E-04 -0.35342E-05 1674 0.368E-03 0.175E-02
RMM: 14 -0.165811226261E+04 0.39693E-05 -0.11547E-05 1386 0.214E-03
5021 T= 1505. E= -.14735879E+04 F= -.16581123E+04 E0= -.16581181E+04 EK= 0.55818E+02 SP= 0.13E+03 SK= 0.59E-01
Information: wavefunction orthogonal band 1209 0.8863
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165786169318E+04 0.25057E+00 -0.13646E+00 2427 0.795E-01 0.531E-01
RMM: 2 -0.165791392195E+04 -0.52229E-01 -0.40992E-01 2948 0.315E-01 0.595E-01
RMM: 3 -0.165819801360E+04 -0.28409E+00 -0.57299E-02 2562 0.135E-01 0.282E+00
RMM: 4 -0.165806390526E+04 0.13411E+00 -0.29622E-02 2488 0.100E-01 0.179E+00
RMM: 5 -0.165793486738E+04 0.12904E+00 -0.11567E-02 2468 0.658E-02 0.712E-01
RMM: 6 -0.165790836498E+04 0.26502E-01 -0.65015E-03 2518 0.448E-02 0.327E-01
RMM: 7 -0.165790601293E+04 0.23521E-02 -0.24008E-03 2463 0.301E-02 0.221E-01
RMM: 8 -0.165790584028E+04 0.17265E-03 -0.12770E-03 2486 0.212E-02 0.170E-01
RMM: 9 -0.165790664890E+04 -0.80862E-03 -0.11964E-03 2568 0.184E-02 0.201E-01
RMM: 10 -0.165790725392E+04 -0.60501E-03 -0.12609E-03 2664 0.174E-02 0.229E-01
RMM: 11 -0.165790501577E+04 0.22381E-02 -0.61161E-04 2494 0.136E-02 0.753E-02
RMM: 12 -0.165790486039E+04 0.15538E-03 -0.13041E-04 2269 0.762E-03 0.276E-02
RMM: 13 -0.165790485050E+04 0.98923E-05 -0.34801E-05 1661 0.354E-03
5022 T= 1510. E= -.14735900E+04 F= -.16579049E+04 E0= -.16579036E+04 EK= 0.56010E+02 SP= 0.13E+03 SK= 0.57E-01
Information: wavefunction orthogonal band 1210 0.8534
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165786467476E+04 0.40186E-01 -0.12725E+00 2425 0.774E-01 0.534E-01
RMM: 2 -0.165795790688E+04 -0.93232E-01 -0.39413E-01 2946 0.308E-01 0.128E+00
RMM: 3 -0.165798531626E+04 -0.27409E-01 -0.49896E-02 2587 0.128E-01 0.153E+00
RMM: 4 -0.165839197542E+04 -0.40666E+00 -0.42410E-02 2554 0.103E-01 0.294E+00
RMM: 5 -0.165790930468E+04 0.48267E+00 -0.20479E-02 2483 0.821E-02 0.452E-01
RMM: 6 -0.165791785663E+04 -0.85520E-02 -0.82866E-03 2547 0.517E-02 0.456E-01
RMM: 7 -0.165790798582E+04 0.98708E-02 -0.33614E-03 2506 0.318E-02 0.240E-01
RMM: 8 -0.165790718909E+04 0.79673E-03 -0.16818E-03 2510 0.228E-02 0.195E-01
RMM: 9 -0.165790652749E+04 0.66160E-03 -0.10606E-03 2487 0.191E-02 0.147E-01
RMM: 10 -0.165790851400E+04 -0.19865E-02 -0.10845E-03 2609 0.165E-02 0.237E-01
RMM: 11 -0.165790589186E+04 0.26221E-02 -0.52155E-04 2502 0.125E-02 0.631E-02
RMM: 12 -0.165790577171E+04 0.12015E-03 -0.10732E-04 2260 0.685E-03 0.270E-02
RMM: 13 -0.165790575873E+04 0.12983E-04 -0.48281E-05 1812 0.350E-03 0.170E-02
RMM: 14 -0.165790575171E+04 0.70172E-05 -0.11252E-05 1394 0.203E-03
5023 T= 1520. E= -.14736049E+04 F= -.16579058E+04 E0= -.16579005E+04 EK= 0.56391E+02 SP= 0.13E+03 SK= 0.53E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165784732884E+04 0.58430E-01 -0.12780E+00 2426 0.783E-01 0.535E-01
RMM: 2 -0.165794287553E+04 -0.95547E-01 -0.38419E-01 2942 0.308E-01 0.127E+00
RMM: 3 -0.165797069481E+04 -0.27819E-01 -0.49160E-02 2593 0.126E-01 0.163E+00
RMM: 4 -0.165815618596E+04 -0.18549E+00 -0.32728E-02 2509 0.978E-02 0.228E+00
RMM: 5 -0.165790122311E+04 0.25496E+00 -0.13276E-02 2462 0.689E-02 0.495E-01
RMM: 6 -0.165789221165E+04 0.90115E-02 -0.60195E-03 2540 0.432E-02 0.323E-01
RMM: 7 -0.165788989006E+04 0.23216E-02 -0.28260E-03 2486 0.303E-02 0.257E-01
RMM: 8 -0.165789159137E+04 -0.17013E-02 -0.22213E-03 2541 0.246E-02 0.318E-01
RMM: 9 -0.165788922893E+04 0.23624E-02 -0.18119E-03 2574 0.225E-02 0.213E-01
RMM: 10 -0.165788850629E+04 0.72264E-03 -0.97528E-04 2516 0.181E-02 0.174E-01
RMM: 11 -0.165788757645E+04 0.92985E-03 -0.36934E-04 2408 0.124E-02 0.623E-02
RMM: 12 -0.165788748175E+04 0.94692E-04 -0.89534E-05 2236 0.649E-03 0.245E-02
RMM: 13 -0.165788747167E+04 0.10090E-04 -0.31864E-05 1654 0.296E-03 0.160E-02
RMM: 14 -0.165788746411E+04 0.75517E-05 -0.94502E-06 1389 0.184E-03
5024 T= 1529. E= -.14736178E+04 F= -.16578875E+04 E0= -.16578814E+04 EK= 0.56738E+02 SP= 0.13E+03 SK= 0.47E-01
Information: wavefunction orthogonal band 1201 0.8896
Information: wavefunction orthogonal band 1208 0.8617
Information: wavefunction orthogonal band 1209 0.8850
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165765332569E+04 0.23415E+00 -0.13136E+00 2423 0.803E-01 0.554E-01
RMM: 2 -0.165768944592E+04 -0.36120E-01 -0.37172E-01 2936 0.311E-01 0.353E-01
RMM: 3 -0.165793959386E+04 -0.25015E+00 -0.62841E-02 2533 0.144E-01 0.309E+00
RMM: 4 -0.165779977556E+04 0.13982E+00 -0.26843E-02 2490 0.955E-02 0.137E+00
RMM: 5 -0.165769950443E+04 0.10027E+00 -0.11318E-02 2506 0.643E-02 0.400E-01
RMM: 6 -0.165772265770E+04 -0.23153E-01 -0.57957E-03 2608 0.381E-02 0.739E-01
RMM: 7 -0.165769496167E+04 0.27696E-01 -0.35686E-03 2508 0.317E-02 0.262E-01
RMM: 8 -0.165769594894E+04 -0.98726E-03 -0.22011E-03 2526 0.253E-02 0.313E-01
RMM: 9 -0.165769549871E+04 0.45023E-03 -0.19253E-03 2578 0.224E-02 0.273E-01
RMM: 10 -0.165769304867E+04 0.24500E-02 -0.13426E-03 2572 0.205E-02 0.155E-01
RMM: 11 -0.165769237696E+04 0.67171E-03 -0.46711E-04 2446 0.144E-02 0.558E-02
RMM: 12 -0.165769236519E+04 0.11770E-04 -0.13068E-04 2309 0.727E-03 0.443E-02
RMM: 13 -0.165769228954E+04 0.75650E-04 -0.40850E-05 1742 0.385E-03 0.185E-02
RMM: 14 -0.165769228486E+04 0.46754E-05 -0.11056E-05 1387 0.206E-03
5025 T= 1534. E= -.14736194E+04 F= -.16576923E+04 E0= -.16576868E+04 EK= 0.56895E+02 SP= 0.13E+03 SK= 0.40E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165731363941E+04 0.37865E+00 -0.13786E+00 2421 0.823E-01 0.597E-01
RMM: 2 -0.165735750006E+04 -0.43861E-01 -0.37785E-01 2926 0.319E-01 0.587E-01
RMM: 3 -0.165794407203E+04 -0.58657E+00 -0.74451E-02 2553 0.150E-01 0.434E+00
RMM: 4 -0.165739364801E+04 0.55042E+00 -0.31370E-02 2466 0.106E-01 0.816E-01
RMM: 5 -0.165738163026E+04 0.12018E-01 -0.11899E-02 2523 0.666E-02 0.716E-01
RMM: 6 -0.165737044531E+04 0.11185E-01 -0.62018E-03 2528 0.407E-02 0.614E-01
RMM: 7 -0.165735705616E+04 0.13389E-01 -0.45451E-03 2520 0.377E-02 0.309E-01
RMM: 8 -0.165735532158E+04 0.17346E-02 -0.16995E-03 2454 0.258E-02 0.220E-01
RMM: 9 -0.165735907474E+04 -0.37532E-02 -0.20227E-03 2607 0.221E-02 0.329E-01
RMM: 10 -0.165735455337E+04 0.45214E-02 -0.15303E-03 2614 0.198E-02 0.140E-01
RMM: 11 -0.165735403116E+04 0.52221E-03 -0.50062E-04 2466 0.138E-02 0.902E-02
RMM: 12 -0.165735380738E+04 0.22378E-03 -0.15374E-04 2299 0.787E-03 0.421E-02
RMM: 13 -0.165735375238E+04 0.54999E-04 -0.40670E-05 1740 0.393E-03 0.174E-02
RMM: 14 -0.165735374807E+04 0.43063E-05 -0.12852E-05 1410 0.217E-03
5026 T= 1534. E= -.14736005E+04 F= -.16573537E+04 E0= -.16573497E+04 EK= 0.56897E+02 SP= 0.13E+03 SK= 0.33E-01
Information: wavefunction orthogonal band 1200 0.8842
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165706063711E+04 0.29312E+00 -0.14165E+00 2423 0.827E-01 0.563E-01
RMM: 2 -0.165725584237E+04 -0.19521E+00 -0.41440E-01 2915 0.327E-01 0.215E+00
RMM: 3 -0.165713094888E+04 0.12489E+00 -0.56717E-02 2578 0.137E-01 0.998E-01
RMM: 4 -0.165743803963E+04 -0.30709E+00 -0.37944E-02 2536 0.102E-01 0.247E+00
RMM: 5 -0.165711115066E+04 0.32689E+00 -0.15757E-02 2461 0.733E-02 0.423E-01
RMM: 6 -0.165711198097E+04 -0.83031E-03 -0.79859E-03 2571 0.478E-02 0.398E-01
RMM: 7 -0.165710667483E+04 0.53061E-02 -0.41204E-03 2485 0.356E-02 0.323E-01
RMM: 8 -0.165710750844E+04 -0.83361E-03 -0.22756E-03 2500 0.269E-02 0.302E-01
RMM: 9 -0.165710596092E+04 0.15475E-02 -0.16202E-03 2517 0.215E-02 0.252E-01
RMM: 10 -0.165710400404E+04 0.19569E-02 -0.97089E-04 2497 0.183E-02 0.133E-01
RMM: 11 -0.165710357556E+04 0.42848E-03 -0.33823E-04 2388 0.122E-02 0.570E-02
RMM: 12 -0.165710350269E+04 0.72863E-04 -0.82630E-05 2206 0.595E-03 0.210E-02
RMM: 13 -0.165710349565E+04 0.70406E-05 -0.31282E-05 1653 0.288E-03
5027 T= 1535. E= -.14735818E+04 F= -.16571035E+04 E0= -.16571019E+04 EK= 0.56956E+02 SP= 0.13E+03 SK= 0.26E-01
Information: wavefunction orthogonal band 1209 0.8759
Information: wavefunction orthogonal band 1210 0.8374
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165716014649E+04 -0.56644E-01 -0.13453E+00 2423 0.814E-01 0.545E-01
RMM: 2 -0.165732397854E+04 -0.16383E+00 -0.39320E-01 2933 0.317E-01 0.196E+00
RMM: 3 -0.165723574156E+04 0.88237E-01 -0.52627E-02 2568 0.133E-01 0.109E+00
RMM: 4 -0.165760984409E+04 -0.37410E+00 -0.44170E-02 2505 0.110E-01 0.285E+00
RMM: 5 -0.165721603529E+04 0.39381E+00 -0.18754E-02 2474 0.803E-02 0.557E-01
RMM: 6 -0.165720893341E+04 0.71019E-02 -0.85895E-03 2507 0.529E-02 0.444E-01
RMM: 7 -0.165720309963E+04 0.58338E-02 -0.36113E-03 2477 0.352E-02 0.275E-01
RMM: 8 -0.165720858154E+04 -0.54819E-02 -0.32105E-03 2570 0.289E-02 0.397E-01
RMM: 9 -0.165720220659E+04 0.63749E-02 -0.21641E-03 2573 0.240E-02 0.176E-01
RMM: 10 -0.165720123707E+04 0.96952E-03 -0.90751E-04 2472 0.180E-02 0.146E-01
RMM: 11 -0.165720068177E+04 0.55530E-03 -0.36561E-04 2428 0.122E-02 0.638E-02
RMM: 12 -0.165720059561E+04 0.86160E-04 -0.11563E-04 2307 0.687E-03 0.375E-02
RMM: 13 -0.165720054138E+04 0.54227E-04 -0.41843E-05 1741 0.367E-03 0.190E-02
RMM: 14 -0.165720053508E+04 0.63004E-05 -0.11921E-05 1393 0.215E-03
5028 T= 1545. E= -.14735763E+04 F= -.16572005E+04 E0= -.16572006E+04 EK= 0.57317E+02 SP= 0.13E+03 SK= 0.19E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165772556397E+04 -0.52502E+00 -0.13423E+00 2422 0.810E-01 0.532E-01
RMM: 2 -0.165777817773E+04 -0.52614E-01 -0.38705E-01 2944 0.311E-01 0.778E-01
RMM: 3 -0.165798372658E+04 -0.20555E+00 -0.54470E-02 2574 0.133E-01 0.256E+00
RMM: 4 -0.165780089217E+04 0.18283E+00 -0.21456E-02 2521 0.857E-02 0.862E-01
RMM: 5 -0.165780770019E+04 -0.68080E-02 -0.90991E-03 2487 0.564E-02 0.867E-01
RMM: 6 -0.165777274486E+04 0.34955E-01 -0.48723E-03 2554 0.370E-02 0.365E-01
RMM: 7 -0.165776790184E+04 0.48430E-02 -0.26770E-03 2480 0.303E-02 0.265E-01
RMM: 8 -0.165777123264E+04 -0.33308E-02 -0.21582E-03 2541 0.253E-02 0.333E-01
RMM: 9 -0.165776867218E+04 0.25605E-02 -0.18873E-03 2599 0.215E-02 0.222E-01
RMM: 10 -0.165776686627E+04 0.18059E-02 -0.12108E-03 2557 0.189E-02 0.155E-01
RMM: 11 -0.165776615388E+04 0.71239E-03 -0.42683E-04 2448 0.134E-02 0.628E-02
RMM: 12 -0.165776610060E+04 0.53280E-04 -0.11990E-04 2284 0.729E-03 0.398E-02
RMM: 13 -0.165776604682E+04 0.53782E-04 -0.36672E-05 1693 0.371E-03 0.194E-02
RMM: 14 -0.165776604080E+04 0.60157E-05 -0.10180E-05 1381 0.203E-03
5029 T= 1566. E= -.14735817E+04 F= -.16577660E+04 E0= -.16577664E+04 EK= 0.58095E+02 SP= 0.13E+03 SK= 0.12E-01
Information: wavefunction orthogonal band 1203 0.8939
Information: wavefunction orthogonal band 1205 0.8988
Information: wavefunction orthogonal band 1209 0.8557
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165867368391E+04 -0.90764E+00 -0.12673E+00 2420 0.799E-01 0.575E-01
RMM: 2 -0.165871659885E+04 -0.42915E-01 -0.35841E-01 2928 0.302E-01 0.534E-01
RMM: 3 -0.165908188515E+04 -0.36529E+00 -0.68489E-02 2527 0.145E-01 0.274E+00
RMM: 4 -0.165882764246E+04 0.25424E+00 -0.37396E-02 2490 0.105E-01 0.139E+00
RMM: 5 -0.165873201776E+04 0.95625E-01 -0.14228E-02 2474 0.726E-02 0.739E-01
RMM: 6 -0.165872282099E+04 0.91968E-02 -0.55473E-03 2601 0.384E-02 0.712E-01
RMM: 7 -0.165871388788E+04 0.89331E-02 -0.41675E-03 2525 0.347E-02 0.294E-01
RMM: 8 -0.165871227572E+04 0.16122E-02 -0.14533E-03 2462 0.239E-02 0.227E-01
RMM: 9 -0.165871450195E+04 -0.22262E-02 -0.15472E-03 2576 0.203E-02 0.274E-01
RMM: 10 -0.165871212589E+04 0.23761E-02 -0.13983E-03 2602 0.199E-02 0.180E-01
RMM: 11 -0.165871114571E+04 0.98017E-03 -0.54429E-04 2478 0.144E-02 0.702E-02
RMM: 12 -0.165871099237E+04 0.15334E-03 -0.14093E-04 2303 0.761E-03 0.383E-02
RMM: 13 -0.165871093855E+04 0.53814E-04 -0.36581E-05 1692 0.378E-03 0.170E-02
RMM: 14 -0.165871093539E+04 0.31659E-05 -0.10727E-05 1383 0.206E-03
5030 T= 1595. E= -.14736113E+04 F= -.16587109E+04 E0= -.16587115E+04 EK= 0.59168E+02 SP= 0.13E+03 SK= 0.41E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165964161910E+04 -0.93068E+00 -0.13135E+00 2421 0.814E-01 0.605E-01
RMM: 2 -0.165968660294E+04 -0.44984E-01 -0.36695E-01 2931 0.307E-01 0.582E-01
RMM: 3 -0.166027694306E+04 -0.59034E+00 -0.72326E-02 2575 0.146E-01 0.427E+00
RMM: 4 -0.165973900442E+04 0.53794E+00 -0.33505E-02 2451 0.111E-01 0.109E+00
RMM: 5 -0.165973156278E+04 0.74416E-02 -0.13123E-02 2515 0.698E-02 0.102E+00
RMM: 6 -0.165968682196E+04 0.44741E-01 -0.67496E-03 2508 0.442E-02 0.434E-01
RMM: 7 -0.165968138359E+04 0.54384E-02 -0.29225E-03 2467 0.335E-02 0.270E-01
RMM: 8 -0.165968057228E+04 0.81131E-03 -0.12310E-03 2435 0.226E-02 0.185E-01
RMM: 9 -0.165968090911E+04 -0.33683E-03 -0.11648E-03 2533 0.200E-02 0.177E-01
RMM: 10 -0.165968285275E+04 -0.19436E-02 -0.13083E-03 2652 0.184E-02 0.237E-01
RMM: 11 -0.165968058190E+04 0.22709E-02 -0.66739E-04 2547 0.133E-02 0.112E-01
RMM: 12 -0.165968016950E+04 0.41240E-03 -0.20209E-04 2341 0.882E-03 0.445E-02
RMM: 13 -0.165968010776E+04 0.61739E-04 -0.51327E-05 1904 0.434E-03 0.233E-02
RMM: 14 -0.165968009753E+04 0.10229E-04 -0.18404E-05 1473 0.242E-03 0.152E-02
RMM: 15 -0.165968009587E+04 0.16648E-05 -0.82502E-06 1381 0.172E-03
5031 T= 1622. E= -.14736553E+04 F= -.16596801E+04 E0= -.16596824E+04 EK= 0.60161E+02 SP= 0.13E+03 SK= 0.21E-04
Information: wavefunction orthogonal band 1210 0.8978
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166017740672E+04 -0.49731E+00 -0.14452E+00 2422 0.856E-01 0.629E-01
RMM: 2 -0.166021818691E+04 -0.40780E-01 -0.39176E-01 2930 0.322E-01 0.414E-01
RMM: 3 -0.166122804413E+04 -0.10099E+01 -0.95426E-02 2554 0.164E-01 0.517E+00
RMM: 4 -0.166026031751E+04 0.96773E+00 -0.44430E-02 2440 0.127E-01 0.102E+00
RMM: 5 -0.166023907136E+04 0.21246E-01 -0.15762E-02 2532 0.773E-02 0.653E-01
RMM: 6 -0.166023429580E+04 0.47756E-02 -0.68362E-03 2589 0.412E-02 0.636E-01
RMM: 7 -0.166022232479E+04 0.11971E-01 -0.37812E-03 2479 0.353E-02 0.337E-01
RMM: 8 -0.166022336891E+04 -0.10441E-02 -0.23537E-03 2505 0.270E-02 0.335E-01
RMM: 9 -0.166022154866E+04 0.18203E-02 -0.18751E-03 2579 0.214E-02 0.258E-01
RMM: 10 -0.166021930116E+04 0.22475E-02 -0.13747E-03 2570 0.203E-02 0.170E-01
RMM: 11 -0.166021873681E+04 0.56436E-03 -0.63157E-04 2483 0.162E-02 0.780E-02
RMM: 12 -0.166021865895E+04 0.77852E-04 -0.21376E-04 2385 0.943E-03 0.625E-02
RMM: 13 -0.166021855694E+04 0.10201E-03 -0.62906E-05 2119 0.531E-03 0.334E-02
RMM: 14 -0.166021854038E+04 0.16566E-04 -0.22779E-05 1553 0.286E-03 0.211E-02
RMM: 15 -0.166021853527E+04 0.51079E-05 -0.81917E-06 1380 0.183E-03
5032 T= 1634. E= -.14736735E+04 F= -.16602185E+04 E0= -.16602245E+04 EK= 0.60629E+02 SP= 0.13E+03 SK= 0.44E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166000297605E+04 0.21556E+00 -0.15316E+00 2422 0.884E-01 0.689E-01
RMM: 2 -0.166004949996E+04 -0.46524E-01 -0.41345E-01 2922 0.333E-01 0.527E-01
RMM: 3 -0.166091714414E+04 -0.86764E+00 -0.10460E-01 2544 0.173E-01 0.465E+00
RMM: 4 -0.166029644096E+04 0.62070E+00 -0.49497E-02 2458 0.130E-01 0.209E+00
RMM: 5 -0.166008660259E+04 0.20984E+00 -0.19013E-02 2533 0.830E-02 0.112E+00
RMM: 6 -0.166005270465E+04 0.33898E-01 -0.97505E-03 2490 0.560E-02 0.421E-01
RMM: 7 -0.166005188863E+04 0.81602E-03 -0.56191E-03 2565 0.398E-02 0.391E-01
RMM: 8 -0.166005184096E+04 0.47668E-04 -0.31860E-03 2507 0.304E-02 0.359E-01
RMM: 9 -0.166004952361E+04 0.23173E-02 -0.20457E-03 2542 0.234E-02 0.286E-01
RMM: 10 -0.166004718810E+04 0.23355E-02 -0.14354E-03 2525 0.223E-02 0.160E-01
RMM: 11 -0.166004695274E+04 0.23536E-03 -0.70443E-04 2480 0.169E-02 0.112E-01
RMM: 12 -0.166004667616E+04 0.27658E-03 -0.25580E-04 2411 0.103E-02 0.638E-02
RMM: 13 -0.166004654597E+04 0.13018E-03 -0.73025E-05 2187 0.563E-03 0.281E-02
RMM: 14 -0.166004653918E+04 0.67932E-05 -0.27319E-05 1607 0.305E-03
5033 T= 1625. E= -.14736695E+04 F= -.16600465E+04 E0= -.16600575E+04 EK= 0.60275E+02 SP= 0.13E+03 SK= 0.19E-01
Information: wavefunction orthogonal band 1208 0.8609
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165911046576E+04 0.93608E+00 -0.15734E+00 2422 0.899E-01 0.693E-01
RMM: 2 -0.165916763067E+04 -0.57165E-01 -0.42252E-01 2905 0.339E-01 0.616E-01
RMM: 3 -0.165972395949E+04 -0.55633E+00 -0.87743E-02 2548 0.160E-01 0.322E+00
RMM: 4 -0.165939619399E+04 0.32777E+00 -0.45341E-02 2447 0.125E-01 0.287E+00
RMM: 5 -0.165919233988E+04 0.20385E+00 -0.17218E-02 2500 0.801E-02 0.963E-01
RMM: 6 -0.165916278962E+04 0.29550E-01 -0.99243E-03 2504 0.575E-02 0.465E-01
RMM: 7 -0.165915678156E+04 0.60081E-02 -0.37775E-03 2448 0.381E-02 0.301E-01
RMM: 8 -0.165916481506E+04 -0.80335E-02 -0.33370E-03 2547 0.302E-02 0.439E-01
RMM: 9 -0.165915595261E+04 0.88624E-02 -0.18324E-03 2523 0.230E-02 0.180E-01
RMM: 10 -0.165915556246E+04 0.39015E-03 -0.87205E-04 2463 0.190E-02 0.108E-01
RMM: 11 -0.165915615252E+04 -0.59006E-03 -0.68236E-04 2532 0.146E-02 0.148E-01
RMM: 12 -0.165915518190E+04 0.97062E-03 -0.22840E-04 2376 0.935E-03 0.322E-02
RMM: 13 -0.165915516297E+04 0.18933E-04 -0.61773E-05 1946 0.455E-03 0.168E-02
RMM: 14 -0.165915516145E+04 0.15217E-05 -0.18076E-05 1470 0.237E-03
5034 T= 1593. E= -.14736363E+04 F= -.16591552E+04 E0= -.16591711E+04 EK= 0.59112E+02 SP= 0.13E+03 SK= 0.39E-01
Information: wavefunction orthogonal band 1202 0.8713
Information: wavefunction orthogonal band 1206 0.8922
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165781821257E+04 0.13370E+01 -0.16678E+00 2421 0.935E-01 0.645E-01
RMM: 2 -0.165786066802E+04 -0.42455E-01 -0.43310E-01 2913 0.348E-01 0.369E-01
RMM: 3 -0.165860471727E+04 -0.74405E+00 -0.95694E-02 2527 0.169E-01 0.363E+00
RMM: 4 -0.165787467081E+04 0.73005E+00 -0.36727E-02 2445 0.116E-01 0.686E-01
RMM: 5 -0.165787477079E+04 -0.99980E-04 -0.15010E-02 2568 0.703E-02 0.739E-01
RMM: 6 -0.165794967211E+04 -0.74901E-01 -0.87205E-03 2544 0.469E-02 0.146E+00
RMM: 7 -0.165786851633E+04 0.81156E-01 -0.48874E-03 2511 0.385E-02 0.368E-01
RMM: 8 -0.165787294007E+04 -0.44237E-02 -0.39846E-03 2582 0.325E-02 0.444E-01
RMM: 9 -0.165786546515E+04 0.74749E-02 -0.24255E-03 2545 0.266E-02 0.245E-01
RMM: 10 -0.165786558575E+04 -0.12060E-03 -0.17378E-03 2550 0.241E-02 0.213E-01
RMM: 11 -0.165786432393E+04 0.12618E-02 -0.75426E-04 2470 0.176E-02 0.804E-02
RMM: 12 -0.165786425438E+04 0.69549E-04 -0.21372E-04 2343 0.962E-03 0.541E-02
RMM: 13 -0.165786417505E+04 0.79327E-04 -0.73812E-05 2175 0.513E-03 0.320E-02
RMM: 14 -0.165786414965E+04 0.25404E-04 -0.24477E-05 1577 0.293E-03 0.208E-02
RMM: 15 -0.165786414179E+04 0.78570E-05 -0.85490E-06 1379 0.185E-03
5035 T= 1549. E= -.14735907E+04 F= -.16578641E+04 E0= -.16578833E+04 EK= 0.57478E+02 SP= 0.13E+03 SK= 0.56E-01
Information: wavefunction orthogonal band 1210 0.8916
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165663102584E+04 0.12331E+01 -0.17000E+00 2421 0.942E-01 0.621E-01
RMM: 2 -0.165668971996E+04 -0.58694E-01 -0.45063E-01 2922 0.353E-01 0.682E-01
RMM: 3 -0.165712869688E+04 -0.43898E+00 -0.75479E-02 2585 0.154E-01 0.350E+00
RMM: 4 -0.165679639425E+04 0.33230E+00 -0.35577E-02 2472 0.113E-01 0.182E+00
RMM: 5 -0.165673956931E+04 0.56825E-01 -0.15392E-02 2475 0.753E-02 0.101E+00
RMM: 6 -0.165668444826E+04 0.55121E-01 -0.81944E-03 2548 0.497E-02 0.429E-01
RMM: 7 -0.165668117375E+04 0.32745E-02 -0.34674E-03 2450 0.363E-02 0.331E-01
RMM: 8 -0.165668617445E+04 -0.50007E-02 -0.34505E-03 2587 0.303E-02 0.430E-01
RMM: 9 -0.165668090905E+04 0.52654E-02 -0.26167E-03 2594 0.270E-02 0.248E-01
RMM: 10 -0.165667992754E+04 0.98151E-03 -0.15724E-03 2548 0.226E-02 0.179E-01
RMM: 11 -0.165667891876E+04 0.10088E-02 -0.65291E-04 2467 0.163E-02 0.831E-02
RMM: 12 -0.165667875292E+04 0.16584E-03 -0.17176E-04 2316 0.869E-03 0.420E-02
RMM: 13 -0.165667872579E+04 0.27129E-04 -0.53514E-05 1950 0.437E-03 0.312E-02
RMM: 14 -0.165667870406E+04 0.21728E-04 -0.23842E-05 1557 0.280E-03 0.200E-02
RMM: 15 -0.165667869765E+04 0.64183E-05 -0.94278E-06 1384 0.190E-03
5036 T= 1507. E= -.14735553E+04 F= -.16566787E+04 E0= -.16566964E+04 EK= 0.55905E+02 SP= 0.13E+03 SK= 0.64E-01
Information: wavefunction orthogonal band 1208 0.8979
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165599777519E+04 0.68093E+00 -0.16167E+00 2422 0.914E-01 0.625E-01
RMM: 2 -0.165604482240E+04 -0.47047E-01 -0.43628E-01 2929 0.345E-01 0.457E-01
RMM: 3 -0.165692278791E+04 -0.87797E+00 -0.88838E-02 2574 0.162E-01 0.472E+00
RMM: 4 -0.165611473758E+04 0.80805E+00 -0.42679E-02 2450 0.124E-01 0.142E+00
RMM: 5 -0.165609314407E+04 0.21594E-01 -0.17227E-02 2492 0.812E-02 0.101E+00
RMM: 6 -0.165605619439E+04 0.36950E-01 -0.86931E-03 2604 0.471E-02 0.528E-01
RMM: 7 -0.165604611570E+04 0.10079E-01 -0.39733E-03 2469 0.388E-02 0.331E-01
RMM: 8 -0.165604498451E+04 0.11312E-02 -0.20621E-03 2473 0.279E-02 0.212E-01
RMM: 9 -0.165604888533E+04 -0.39008E-02 -0.22257E-03 2610 0.236E-02 0.325E-01
RMM: 10 -0.165604537009E+04 0.35152E-02 -0.17770E-03 2606 0.214E-02 0.230E-01
RMM: 11 -0.165604387099E+04 0.14991E-02 -0.85592E-04 2524 0.167E-02 0.918E-02
RMM: 12 -0.165604366297E+04 0.20802E-03 -0.23131E-04 2338 0.975E-03 0.526E-02
RMM: 13 -0.165604358589E+04 0.77079E-04 -0.63552E-05 2064 0.503E-03 0.241E-02
RMM: 14 -0.165604357621E+04 0.96826E-05 -0.23012E-05 1552 0.269E-03
5037 T= 1479. E= -.14735364E+04 F= -.16560436E+04 E0= -.16560531E+04 EK= 0.54868E+02 SP= 0.13E+03 SK= 0.62E-01
Information: wavefunction orthogonal band 1203 0.8695
Information: wavefunction orthogonal band 1208 0.8720
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165616606447E+04 -0.12248E+00 -0.16194E+00 2423 0.913E-01 0.634E-01
RMM: 2 -0.165620827545E+04 -0.42211E-01 -0.42927E-01 2917 0.340E-01 0.380E-01
RMM: 3 -0.165680898795E+04 -0.60071E+00 -0.81685E-02 2593 0.153E-01 0.344E+00
RMM: 4 -0.165631804198E+04 0.49095E+00 -0.35726E-02 2455 0.109E-01 0.188E+00
RMM: 5 -0.165631292125E+04 0.51207E-02 -0.20445E-02 2543 0.806E-02 0.154E+00
RMM: 6 -0.165622187604E+04 0.91045E-01 -0.11103E-02 2499 0.580E-02 0.580E-01
RMM: 7 -0.165622027967E+04 0.15964E-02 -0.71236E-03 2527 0.469E-02 0.486E-01
RMM: 8 -0.165621794268E+04 0.23370E-02 -0.39215E-03 2526 0.340E-02 0.421E-01
RMM: 9 -0.165621302485E+04 0.49178E-02 -0.24756E-03 2538 0.258E-02 0.253E-01
RMM: 10 -0.165621148738E+04 0.15375E-02 -0.15430E-03 2511 0.233E-02 0.189E-01
RMM: 11 -0.165621067026E+04 0.81712E-03 -0.68870E-04 2458 0.171E-02 0.861E-02
RMM: 12 -0.165621059056E+04 0.79700E-04 -0.23104E-04 2379 0.993E-03 0.539E-02
RMM: 13 -0.165621047869E+04 0.11187E-03 -0.72450E-05 2168 0.516E-03 0.258E-02
RMM: 14 -0.165621046184E+04 0.16848E-04 -0.20177E-05 1512 0.279E-03 0.118E-02
RMM: 15 -0.165621046156E+04 0.28193E-06 -0.67706E-06 1373 0.157E-03
5038 T= 1473. E= -.14735326E+04 F= -.16562105E+04 E0= -.16562067E+04 EK= 0.54643E+02 SP= 0.13E+03 SK= 0.56E-01
Information: wavefunction orthogonal band 1197 0.8927
Information: wavefunction orthogonal band 1206 0.8870
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165712735834E+04 -0.91690E+00 -0.15251E+00 2422 0.886E-01 0.618E-01
RMM: 2 -0.165720119963E+04 -0.73841E-01 -0.39225E-01 2906 0.330E-01 0.110E+00
RMM: 3 -0.165737704036E+04 -0.17584E+00 -0.60487E-02 2599 0.139E-01 0.261E+00
RMM: 4 -0.165753708305E+04 -0.16004E+00 -0.36311E-02 2523 0.103E-01 0.261E+00
RMM: 5 -0.165717966497E+04 0.35742E+00 -0.16514E-02 2475 0.772E-02 0.674E-01
RMM: 6 -0.165717991898E+04 -0.25401E-03 -0.91604E-03 2527 0.540E-02 0.538E-01
RMM: 7 -0.165717278738E+04 0.71316E-02 -0.41737E-03 2475 0.380E-02 0.395E-01
RMM: 8 -0.165717493489E+04 -0.21475E-02 -0.32792E-03 2543 0.309E-02 0.400E-01
RMM: 9 -0.165717200394E+04 0.29310E-02 -0.27720E-03 2595 0.269E-02 0.288E-01
RMM: 10 -0.165717006729E+04 0.19366E-02 -0.18659E-03 2583 0.227E-02 0.213E-01
RMM: 11 -0.165716870472E+04 0.13626E-02 -0.77551E-04 2475 0.175E-02 0.110E-01
RMM: 12 -0.165716842092E+04 0.28380E-03 -0.21509E-04 2331 0.963E-03 0.463E-02
RMM: 13 -0.165716837780E+04 0.43123E-04 -0.57570E-05 1978 0.490E-03 0.237E-02
RMM: 14 -0.165716836839E+04 0.94080E-05 -0.23113E-05 1570 0.261E-03
5039 T= 1488. E= -.14735613E+04 F= -.16571684E+04 E0= -.16571509E+04 EK= 0.55199E+02 SP= 0.13E+03 SK= 0.51E-01
Information: wavefunction orthogonal band 1200 0.8891
Information: wavefunction orthogonal band 1210 0.8755
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165850846822E+04 -0.13401E+01 -0.13715E+00 2420 0.840E-01 0.621E-01
RMM: 2 -0.165856597204E+04 -0.57504E-01 -0.35464E-01 2905 0.317E-01 0.767E-01
RMM: 3 -0.165891217812E+04 -0.34621E+00 -0.64033E-02 2563 0.140E-01 0.314E+00
RMM: 4 -0.165907148063E+04 -0.15930E+00 -0.45899E-02 2501 0.116E-01 0.351E+00
RMM: 5 -0.165857519645E+04 0.49628E+00 -0.23463E-02 2481 0.910E-02 0.893E-01
RMM: 6 -0.165855202748E+04 0.23169E-01 -0.10324E-02 2496 0.612E-02 0.470E-01
RMM: 7 -0.165855190814E+04 0.11934E-03 -0.53907E-03 2499 0.409E-02 0.419E-01
RMM: 8 -0.165855407359E+04 -0.21654E-02 -0.33753E-03 2523 0.314E-02 0.413E-01
RMM: 9 -0.165854813483E+04 0.59388E-02 -0.23473E-03 2558 0.244E-02 0.277E-01
RMM: 10 -0.165854673090E+04 0.14039E-02 -0.15670E-03 2549 0.225E-02 0.190E-01
RMM: 11 -0.165854620474E+04 0.52616E-03 -0.92669E-04 2521 0.178E-02 0.136E-01
RMM: 12 -0.165854558903E+04 0.61570E-03 -0.31806E-04 2427 0.116E-02 0.565E-02
RMM: 13 -0.165854550151E+04 0.87525E-04 -0.77802E-05 2183 0.591E-03 0.256E-02
RMM: 14 -0.165854549091E+04 0.10599E-04 -0.25331E-05 1575 0.291E-03 0.156E-02
RMM: 15 -0.165854548827E+04 0.26416E-05 -0.89514E-06 1379 0.185E-03
5040 T= 1514. E= -.14735984E+04 F= -.16585455E+04 E0= -.16585188E+04 EK= 0.56171E+02 SP= 0.13E+03 SK= 0.51E-01
Information: wavefunction orthogonal band 1209 0.8901
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165983214142E+04 -0.12867E+01 -0.14152E+00 2420 0.849E-01 0.640E-01
RMM: 2 -0.165988686882E+04 -0.54727E-01 -0.37331E-01 2908 0.323E-01 0.722E-01
RMM: 3 -0.166028919574E+04 -0.40233E+00 -0.68934E-02 2540 0.146E-01 0.314E+00
RMM: 4 -0.166026791442E+04 0.21281E-01 -0.39030E-02 2466 0.115E-01 0.349E+00
RMM: 5 -0.165987863612E+04 0.38928E+00 -0.15697E-02 2465 0.812E-02 0.545E-01
RMM: 6 -0.165988785863E+04 -0.92225E-02 -0.98352E-03 2516 0.581E-02 0.624E-01
RMM: 7 -0.165987485337E+04 0.13005E-01 -0.44576E-03 2492 0.366E-02 0.337E-01
RMM: 8 -0.165987169965E+04 0.31537E-02 -0.19717E-03 2485 0.265E-02 0.200E-01
RMM: 9 -0.165987432983E+04 -0.26302E-02 -0.19039E-03 2577 0.228E-02 0.300E-01
RMM: 10 -0.165987414004E+04 0.18979E-03 -0.17695E-03 2650 0.207E-02 0.247E-01
RMM: 11 -0.165987104379E+04 0.30963E-02 -0.81787E-04 2526 0.159E-02 0.952E-02
RMM: 12 -0.165987096468E+04 0.79113E-04 -0.27463E-04 2399 0.106E-02 0.743E-02
RMM: 13 -0.165987078600E+04 0.17868E-03 -0.79623E-05 2201 0.572E-03 0.298E-02
RMM: 14 -0.165987076774E+04 0.18256E-04 -0.26911E-05 1611 0.306E-03 0.179E-02
RMM: 15 -0.165987076256E+04 0.51892E-05 -0.92627E-06 1378 0.191E-03
5041 T= 1539. E= -.14736246E+04 F= -.16598708E+04 E0= -.16598406E+04 EK= 0.57083E+02 SP= 0.13E+03 SK= 0.58E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166078215848E+04 -0.91139E+00 -0.14824E+00 2422 0.864E-01 0.669E-01
RMM: 2 -0.166086275825E+04 -0.80600E-01 -0.39830E-01 2909 0.331E-01 0.112E+00
RMM: 3 -0.166109172653E+04 -0.22897E+00 -0.65440E-02 2556 0.144E-01 0.272E+00
RMM: 4 -0.166153123732E+04 -0.43951E+00 -0.55563E-02 2517 0.124E-01 0.422E+00
RMM: 5 -0.166083225964E+04 0.69898E+00 -0.26403E-02 2478 0.983E-02 0.630E-01
RMM: 6 -0.166084066034E+04 -0.84007E-02 -0.11607E-02 2522 0.643E-02 0.590E-01
RMM: 7 -0.166082761199E+04 0.13048E-01 -0.45497E-03 2461 0.397E-02 0.375E-01
RMM: 8 -0.166082994950E+04 -0.23375E-02 -0.31866E-03 2529 0.296E-02 0.366E-01
RMM: 9 -0.166082502632E+04 0.49232E-02 -0.19809E-03 2533 0.246E-02 0.201E-01
RMM: 10 -0.166082437568E+04 0.65064E-03 -0.11148E-03 2514 0.192E-02 0.152E-01
RMM: 11 -0.166082366557E+04 0.71011E-03 -0.53123E-04 2468 0.145E-02 0.869E-02
RMM: 12 -0.166082351609E+04 0.14948E-03 -0.16070E-04 2306 0.864E-03 0.389E-02
RMM: 13 -0.166082350140E+04 0.14684E-04 -0.62332E-05 2008 0.449E-03 0.271E-02
RMM: 14 -0.166082349375E+04 0.76517E-05 -0.23752E-05 1578 0.279E-03
5042 T= 1553. E= -.14736305E+04 F= -.16608235E+04 E0= -.16607925E+04 EK= 0.57602E+02 SP= 0.13E+03 SK= 0.70E-01
Information: wavefunction orthogonal band 1204 0.8864
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166126782830E+04 -0.44433E+00 -0.14547E+00 2421 0.848E-01 0.677E-01
RMM: 2 -0.166144243614E+04 -0.17461E+00 -0.40878E-01 2905 0.332E-01 0.214E+00
RMM: 3 -0.166141365643E+04 0.28780E-01 -0.63518E-02 2558 0.144E-01 0.179E+00
RMM: 4 -0.166164618291E+04 -0.23253E+00 -0.56853E-02 2545 0.119E-01 0.267E+00
RMM: 5 -0.166143488813E+04 0.21129E+00 -0.28488E-02 2491 0.920E-02 0.150E+00
RMM: 6 -0.166131952215E+04 0.11537E+00 -0.12570E-02 2492 0.648E-02 0.499E-01
RMM: 7 -0.166131379286E+04 0.57293E-02 -0.67952E-03 2538 0.449E-02 0.324E-01
RMM: 8 -0.166131923553E+04 -0.54427E-02 -0.43536E-03 2533 0.344E-02 0.467E-01
RMM: 9 -0.166131129909E+04 0.79364E-02 -0.23140E-03 2506 0.265E-02 0.195E-01
RMM: 10 -0.166131106137E+04 0.23772E-03 -0.12053E-03 2493 0.204E-02 0.159E-01
RMM: 11 -0.166131045525E+04 0.60611E-03 -0.68378E-04 2490 0.150E-02 0.108E-01
RMM: 12 -0.166131001994E+04 0.43532E-03 -0.21960E-04 2358 0.997E-03 0.411E-02
RMM: 13 -0.166130998697E+04 0.32969E-04 -0.62047E-05 1999 0.506E-03 0.223E-02
RMM: 14 -0.166130997976E+04 0.72134E-05 -0.20358E-05 1512 0.270E-03
5043 T= 1553. E= -.14736179E+04 F= -.16613100E+04 E0= -.16612781E+04 EK= 0.57621E+02 SP= 0.13E+03 SK= 0.87E-01
Information: wavefunction orthogonal band 1209 0.8911
Information: wavefunction orthogonal band 1210 0.8785
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166139334667E+04 -0.83360E-01 -0.14013E+00 2420 0.832E-01 0.645E-01
RMM: 2 -0.166145952350E+04 -0.66177E-01 -0.39061E-01 2915 0.323E-01 0.106E+00
RMM: 3 -0.166172812023E+04 -0.26860E+00 -0.63377E-02 2553 0.143E-01 0.299E+00
RMM: 4 -0.166156687726E+04 0.16124E+00 -0.40562E-02 2569 0.105E-01 0.145E+00
RMM: 5 -0.166153237092E+04 0.34506E-01 -0.16902E-02 2472 0.743E-02 0.147E+00
RMM: 6 -0.166144029456E+04 0.92076E-01 -0.82743E-03 2489 0.512E-02 0.434E-01
RMM: 7 -0.166143712330E+04 0.31713E-02 -0.53620E-03 2546 0.405E-02 0.290E-01
RMM: 8 -0.166144026271E+04 -0.31394E-02 -0.29878E-03 2523 0.291E-02 0.373E-01
RMM: 9 -0.166143546296E+04 0.47997E-02 -0.18008E-03 2516 0.230E-02 0.211E-01
RMM: 10 -0.166143496129E+04 0.50166E-03 -0.11059E-03 2499 0.201E-02 0.169E-01
RMM: 11 -0.166143457293E+04 0.38837E-03 -0.59784E-04 2484 0.148E-02 0.105E-01
RMM: 12 -0.166143416294E+04 0.40999E-03 -0.21567E-04 2386 0.945E-03 0.500E-02
RMM: 13 -0.166143409782E+04 0.65120E-04 -0.56301E-05 1997 0.502E-03 0.232E-02
RMM: 14 -0.166143409069E+04 0.71367E-05 -0.18979E-05 1479 0.260E-03
5044 T= 1542. E= -.14736159E+04 F= -.16614341E+04 E0= -.16614011E+04 EK= 0.57218E+02 SP= 0.13E+03 SK= 0.10E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166131364228E+04 0.12046E+00 -0.13955E+00 2421 0.833E-01 0.584E-01
RMM: 2 -0.166135632649E+04 -0.42684E-01 -0.38316E-01 2932 0.321E-01 0.526E-01
RMM: 3 -0.166192444293E+04 -0.56812E+00 -0.75435E-02 2533 0.153E-01 0.405E+00
RMM: 4 -0.166146234947E+04 0.46209E+00 -0.37327E-02 2487 0.110E-01 0.131E+00
RMM: 5 -0.166146468869E+04 -0.23392E-02 -0.18525E-02 2524 0.771E-02 0.162E+00
RMM: 6 -0.166136367697E+04 0.10101E+00 -0.92792E-03 2481 0.544E-02 0.554E-01
RMM: 7 -0.166135563267E+04 0.80443E-02 -0.58480E-03 2521 0.436E-02 0.299E-01
RMM: 8 -0.166135477309E+04 0.85958E-03 -0.18881E-03 2428 0.281E-02 0.235E-01
RMM: 9 -0.166135491189E+04 -0.13880E-03 -0.14639E-03 2490 0.231E-02 0.226E-01
RMM: 10 -0.166135697052E+04 -0.20586E-02 -0.17264E-03 2634 0.219E-02 0.270E-01
RMM: 11 -0.166135488210E+04 0.20884E-02 -0.12704E-03 2624 0.176E-02 0.148E-01
RMM: 12 -0.166135367272E+04 0.12094E-02 -0.37783E-04 2451 0.115E-02 0.547E-02
RMM: 13 -0.166135357972E+04 0.92993E-04 -0.80442E-05 2144 0.592E-03 0.214E-02
RMM: 14 -0.166135357443E+04 0.52989E-05 -0.26844E-05 1595 0.283E-03
5045 T= 1525. E= -.14735996E+04 F= -.16613536E+04 E0= -.16613206E+04 EK= 0.56590E+02 SP= 0.13E+03 SK= 0.12E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166125283756E+04 0.10074E+00 -0.14456E+00 2421 0.835E-01 0.558E-01
RMM: 2 -0.166129696862E+04 -0.44131E-01 -0.41730E-01 2944 0.327E-01 0.455E-01
RMM: 3 -0.166182866918E+04 -0.53170E+00 -0.75627E-02 2531 0.153E-01 0.348E+00
RMM: 4 -0.166133504933E+04 0.49362E+00 -0.29053E-02 2446 0.104E-01 0.100E+00
RMM: 5 -0.166133662567E+04 -0.15763E-02 -0.11861E-02 2600 0.622E-02 0.105E+00
RMM: 6 -0.166130416888E+04 0.32457E-01 -0.65591E-03 2505 0.436E-02 0.427E-01
RMM: 7 -0.166130004195E+04 0.41269E-02 -0.35909E-03 2478 0.353E-02 0.350E-01
RMM: 8 -0.166130120730E+04 -0.11653E-02 -0.21888E-03 2487 0.271E-02 0.331E-01
RMM: 9 -0.166130080243E+04 0.40487E-03 -0.22081E-03 2587 0.235E-02 0.288E-01
RMM: 10 -0.166129758324E+04 0.32192E-02 -0.15162E-03 2567 0.212E-02 0.177E-01
RMM: 11 -0.166129674904E+04 0.83420E-03 -0.58271E-04 2461 0.158E-02 0.692E-02
RMM: 12 -0.166129667926E+04 0.69781E-04 -0.13885E-04 2300 0.810E-03 0.352E-02
RMM: 13 -0.166129665539E+04 0.23865E-04 -0.43857E-05 1765 0.387E-03 0.211E-02
RMM: 14 -0.166129664814E+04 0.72560E-05 -0.14726E-05 1407 0.232E-03
5046 T= 1508. E= -.14735919E+04 F= -.16612966E+04 E0= -.16612664E+04 EK= 0.55960E+02 SP= 0.13E+03 SK= 0.12E+00
Information: wavefunction orthogonal band 1209 0.8816
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166134220210E+04 -0.45547E-01 -0.14987E+00 2423 0.836E-01 0.604E-01
RMM: 2 -0.166144747507E+04 -0.10527E+00 -0.46411E-01 2961 0.335E-01 0.135E+00
RMM: 3 -0.166149220497E+04 -0.44730E-01 -0.57751E-02 2572 0.138E-01 0.176E+00
RMM: 4 -0.166174072897E+04 -0.24852E+00 -0.40578E-02 2499 0.109E-01 0.283E+00
RMM: 5 -0.166141449002E+04 0.32624E+00 -0.17510E-02 2468 0.785E-02 0.639E-01
RMM: 6 -0.166139812751E+04 0.16363E-01 -0.89139E-03 2511 0.534E-02 0.471E-01
RMM: 7 -0.166139441381E+04 0.37137E-02 -0.49909E-03 2492 0.399E-02 0.334E-01
RMM: 8 -0.166139874123E+04 -0.43274E-02 -0.34954E-03 2525 0.322E-02 0.395E-01
RMM: 9 -0.166139258876E+04 0.61525E-02 -0.26012E-03 2553 0.266E-02 0.263E-01
RMM: 10 -0.166139039005E+04 0.21987E-02 -0.11498E-03 2477 0.211E-02 0.112E-01
RMM: 11 -0.166139033238E+04 0.57676E-04 -0.44366E-04 2424 0.137E-02 0.921E-02
RMM: 12 -0.166139011501E+04 0.21737E-03 -0.15767E-04 2321 0.797E-03 0.430E-02
RMM: 13 -0.166139004162E+04 0.73389E-04 -0.47611E-05 1785 0.415E-03 0.184E-02
RMM: 14 -0.166139003527E+04 0.63507E-05 -0.14047E-05 1407 0.229E-03
5047 T= 1495. E= -.14735848E+04 F= -.16613900E+04 E0= -.16613655E+04 EK= 0.55478E+02 SP= 0.13E+03 SK= 0.12E+00
Information: wavefunction orthogonal band 1199 0.8939
Information: wavefunction orthogonal band 1201 0.8959
Information: wavefunction orthogonal band 1207 0.8882
Information: wavefunction orthogonal band 1208 0.8834
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166164906262E+04 -0.25902E+00 -0.14656E+00 2422 0.837E-01 0.582E-01
RMM: 2 -0.166175380813E+04 -0.10475E+00 -0.43507E-01 2946 0.331E-01 0.122E+00
RMM: 3 -0.166179725826E+04 -0.43450E-01 -0.58637E-02 2567 0.138E-01 0.165E+00
RMM: 4 -0.166209066157E+04 -0.29340E+00 -0.40428E-02 2518 0.108E-01 0.323E+00
RMM: 5 -0.166171085449E+04 0.37981E+00 -0.17960E-02 2464 0.795E-02 0.580E-01
RMM: 6 -0.166170478173E+04 0.60728E-02 -0.94823E-03 2515 0.548E-02 0.503E-01
RMM: 7 -0.166169661723E+04 0.81645E-02 -0.43897E-03 2474 0.378E-02 0.323E-01
RMM: 8 -0.166169763613E+04 -0.10189E-02 -0.27721E-03 2502 0.304E-02 0.306E-01
RMM: 9 -0.166169830311E+04 -0.66698E-03 -0.24212E-03 2578 0.246E-02 0.306E-01
RMM: 10 -0.166169401895E+04 0.42842E-02 -0.14616E-03 2535 0.214E-02 0.135E-01
RMM: 11 -0.166169370938E+04 0.30957E-03 -0.52684E-04 2437 0.150E-02 0.853E-02
RMM: 12 -0.166169357285E+04 0.13653E-03 -0.17000E-04 2308 0.854E-03 0.484E-02
RMM: 13 -0.166169348974E+04 0.83115E-04 -0.54533E-05 1921 0.451E-03 0.196E-02
RMM: 14 -0.166169348059E+04 0.91436E-05 -0.15145E-05 1416 0.242E-03
5048 T= 1488. E= -.14735920E+04 F= -.16616935E+04 E0= -.16616762E+04 EK= 0.55199E+02 SP= 0.13E+03 SK= 0.12E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166212384020E+04 -0.43035E+00 -0.14645E+00 2423 0.835E-01 0.579E-01
RMM: 2 -0.166220891041E+04 -0.85070E-01 -0.42220E-01 2934 0.328E-01 0.953E-01
RMM: 3 -0.166231168282E+04 -0.10277E+00 -0.60044E-02 2573 0.138E-01 0.176E+00
RMM: 4 -0.166236426374E+04 -0.52581E-01 -0.28924E-02 2497 0.963E-02 0.211E+00
RMM: 5 -0.166218815647E+04 0.17611E+00 -0.11776E-02 2489 0.639E-02 0.832E-01
RMM: 6 -0.166217048446E+04 0.17672E-01 -0.68685E-03 2492 0.478E-02 0.320E-01
RMM: 7 -0.166216983689E+04 0.64757E-03 -0.32257E-03 2515 0.325E-02 0.276E-01
RMM: 8 -0.166216944789E+04 0.38900E-03 -0.19817E-03 2481 0.264E-02 0.217E-01
RMM: 9 -0.166217135197E+04 -0.19041E-02 -0.16497E-03 2553 0.224E-02 0.263E-01
RMM: 10 -0.166216913471E+04 0.22173E-02 -0.13278E-03 2573 0.183E-02 0.165E-01
RMM: 11 -0.166216778076E+04 0.13540E-02 -0.45816E-04 2457 0.131E-02 0.750E-02
RMM: 12 -0.166216764436E+04 0.13640E-03 -0.11810E-04 2271 0.713E-03 0.333E-02
RMM: 13 -0.166216761406E+04 0.30299E-04 -0.38047E-05 1682 0.351E-03 0.165E-02
RMM: 14 -0.166216760774E+04 0.63222E-05 -0.11485E-05 1391 0.208E-03
5049 T= 1485. E= -.14736007E+04 F= -.16621676E+04 E0= -.16621579E+04 EK= 0.55103E+02 SP= 0.13E+03 SK= 0.11E+00
Information: wavefunction orthogonal band 1206 0.8884
Information: wavefunction orthogonal band 1209 0.8985
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166263501480E+04 -0.46740E+00 -0.14242E+00 2424 0.820E-01 0.578E-01
RMM: 2 -0.166273430691E+04 -0.99292E-01 -0.42334E-01 2942 0.327E-01 0.126E+00
RMM: 3 -0.166278608152E+04 -0.51775E-01 -0.57354E-02 2569 0.136E-01 0.174E+00
RMM: 4 -0.166294797849E+04 -0.16190E+00 -0.36460E-02 2584 0.982E-02 0.206E+00
RMM: 5 -0.166272082648E+04 0.22715E+00 -0.16897E-02 2467 0.728E-02 0.108E+00
RMM: 6 -0.166268023218E+04 0.40594E-01 -0.96045E-03 2504 0.560E-02 0.275E-01
RMM: 7 -0.166268187269E+04 -0.16405E-02 -0.42056E-03 2545 0.355E-02 0.280E-01
RMM: 8 -0.166268354719E+04 -0.16745E-02 -0.25966E-03 2514 0.270E-02 0.304E-01
RMM: 9 -0.166268181948E+04 0.17277E-02 -0.17003E-03 2516 0.218E-02 0.236E-01
RMM: 10 -0.166267934894E+04 0.24705E-02 -0.93234E-04 2482 0.191E-02 0.115E-01
RMM: 11 -0.166267921175E+04 0.13718E-03 -0.33583E-04 2382 0.123E-02 0.666E-02
RMM: 12 -0.166267911321E+04 0.98541E-04 -0.86882E-05 2233 0.627E-03 0.258E-02
RMM: 13 -0.166267909838E+04 0.14836E-04 -0.33837E-05 1665 0.321E-03 0.156E-02
RMM: 14 -0.166267909347E+04 0.49027E-05 -0.10686E-05 1389 0.191E-03
5050 T= 1484. E= -.14736190E+04 F= -.16626791E+04 E0= -.16626753E+04 EK= 0.55048E+02 SP= 0.13E+03 SK= 0.11E+00
Information: wavefunction orthogonal band 1203 0.8981
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166296209271E+04 -0.28299E+00 -0.14252E+00 2420 0.820E-01 0.553E-01
RMM: 2 -0.166301259945E+04 -0.50507E-01 -0.41748E-01 2941 0.329E-01 0.638E-01
RMM: 3 -0.166333570008E+04 -0.32310E+00 -0.64645E-02 2566 0.143E-01 0.309E+00
RMM: 4 -0.166301592558E+04 0.31977E+00 -0.22353E-02 2459 0.921E-02 0.445E-01
RMM: 5 -0.166301490536E+04 0.10202E-02 -0.97519E-03 2590 0.564E-02 0.461E-01
RMM: 6 -0.166303634413E+04 -0.21439E-01 -0.52737E-03 2488 0.386E-02 0.774E-01
RMM: 7 -0.166301214659E+04 0.24198E-01 -0.31552E-03 2498 0.299E-02 0.382E-01
RMM: 8 -0.166300656679E+04 0.55798E-02 -0.15324E-03 2475 0.241E-02 0.168E-01
RMM: 9 -0.166300945050E+04 -0.28837E-02 -0.15525E-03 2583 0.208E-02 0.256E-01
RMM: 10 -0.166300700059E+04 0.24499E-02 -0.12449E-03 2603 0.179E-02 0.182E-01
RMM: 11 -0.166300604340E+04 0.95719E-03 -0.45164E-04 2444 0.137E-02 0.635E-02
RMM: 12 -0.166300598213E+04 0.61269E-04 -0.11723E-04 2278 0.698E-03 0.343E-02
RMM: 13 -0.166300595003E+04 0.32105E-04 -0.35457E-05 1666 0.351E-03 0.168E-02
RMM: 14 -0.166300594407E+04 0.59587E-05 -0.10418E-05 1395 0.195E-03
5051 T= 1478. E= -.14736343E+04 F= -.16630059E+04 E0= -.16630053E+04 EK= 0.54827E+02 SP= 0.13E+03 SK= 0.10E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166295301844E+04 0.52932E-01 -0.15439E+00 2421 0.849E-01 0.576E-01
RMM: 2 -0.166301736562E+04 -0.64347E-01 -0.45903E-01 2927 0.344E-01 0.644E-01
RMM: 3 -0.166325483852E+04 -0.23747E+00 -0.67568E-02 2568 0.145E-01 0.213E+00
RMM: 4 -0.166305562172E+04 0.19922E+00 -0.32142E-02 2457 0.105E-01 0.104E+00
RMM: 5 -0.166308153852E+04 -0.25917E-01 -0.13761E-02 2521 0.675E-02 0.151E+00
RMM: 6 -0.166300285924E+04 0.78679E-01 -0.54268E-03 2509 0.418E-02 0.334E-01
RMM: 7 -0.166300395595E+04 -0.10967E-02 -0.36740E-03 2501 0.352E-02 0.305E-01
RMM: 8 -0.166300527901E+04 -0.13231E-02 -0.24619E-03 2518 0.274E-02 0.311E-01
RMM: 9 -0.166300304968E+04 0.22293E-02 -0.17135E-03 2550 0.211E-02 0.185E-01
RMM: 10 -0.166300169250E+04 0.13572E-02 -0.10036E-03 2530 0.181E-02 0.133E-01
RMM: 11 -0.166300129763E+04 0.39487E-03 -0.40322E-04 2430 0.132E-02 0.723E-02
RMM: 12 -0.166300117401E+04 0.12363E-03 -0.11067E-04 2284 0.688E-03 0.313E-02
RMM: 13 -0.166300114867E+04 0.25335E-04 -0.37491E-05 1697 0.350E-03 0.185E-02
RMM: 14 -0.166300113994E+04 0.87303E-05 -0.11088E-05 1390 0.195E-03
5052 T= 1464. E= -.14736271E+04 F= -.16630011E+04 E0= -.16630026E+04 EK= 0.54321E+02 SP= 0.13E+03 SK= 0.92E-01
Information: wavefunction orthogonal band 1205 0.8994
Information: wavefunction orthogonal band 1208 0.8917
Information: wavefunction orthogonal band 1210 0.8870
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166272348048E+04 0.27767E+00 -0.15576E+00 2422 0.860E-01 0.578E-01
RMM: 2 -0.166281267924E+04 -0.89199E-01 -0.44276E-01 2905 0.344E-01 0.971E-01
RMM: 3 -0.166290252362E+04 -0.89844E-01 -0.65224E-02 2607 0.143E-01 0.168E+00
RMM: 4 -0.166305997370E+04 -0.15745E+00 -0.40360E-02 2527 0.106E-01 0.232E+00
RMM: 5 -0.166282232621E+04 0.23765E+00 -0.18147E-02 2472 0.772E-02 0.132E+00
RMM: 6 -0.166277206854E+04 0.50258E-01 -0.11274E-02 2495 0.608E-02 0.334E-01
RMM: 7 -0.166277620583E+04 -0.41373E-02 -0.46762E-03 2515 0.394E-02 0.372E-01
RMM: 8 -0.166277549844E+04 0.70739E-03 -0.33762E-03 2532 0.299E-02 0.363E-01
RMM: 9 -0.166277073631E+04 0.47621E-02 -0.18020E-03 2500 0.242E-02 0.153E-01
RMM: 10 -0.166277063687E+04 0.99444E-04 -0.95431E-04 2494 0.180E-02 0.122E-01
RMM: 11 -0.166277008899E+04 0.54788E-03 -0.40407E-04 2462 0.126E-02 0.675E-02
RMM: 12 -0.166276996732E+04 0.12166E-03 -0.10747E-04 2273 0.690E-03 0.294E-02
RMM: 13 -0.166276995164E+04 0.15680E-04 -0.38366E-05 1687 0.349E-03 0.160E-02
RMM: 14 -0.166276995004E+04 0.16058E-05 -0.12314E-05 1388 0.208E-03
5053 T= 1446. E= -.14736075E+04 F= -.16627700E+04 E0= -.16627762E+04 EK= 0.53638E+02 SP= 0.14E+03 SK= 0.77E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166253174376E+04 0.23821E+00 -0.15354E+00 2421 0.855E-01 0.562E-01
RMM: 2 -0.166259353683E+04 -0.61793E-01 -0.44849E-01 2925 0.342E-01 0.654E-01
RMM: 3 -0.166281747027E+04 -0.22393E+00 -0.68211E-02 2577 0.145E-01 0.214E+00
RMM: 4 -0.166267115339E+04 0.14632E+00 -0.26687E-02 2461 0.967E-02 0.134E+00
RMM: 5 -0.166260158743E+04 0.69566E-01 -0.11238E-02 2594 0.586E-02 0.929E-01
RMM: 6 -0.166258247002E+04 0.19117E-01 -0.61805E-03 2471 0.443E-02 0.329E-01
RMM: 7 -0.166258087694E+04 0.15931E-02 -0.28327E-03 2463 0.326E-02 0.290E-01
RMM: 8 -0.166258765828E+04 -0.67813E-02 -0.28644E-03 2572 0.270E-02 0.372E-01
RMM: 9 -0.166257927755E+04 0.83807E-02 -0.18233E-03 2547 0.236E-02 0.139E-01
RMM: 10 -0.166257925125E+04 0.26308E-04 -0.65421E-04 2452 0.164E-02 0.919E-02
RMM: 11 -0.166257904527E+04 0.20597E-03 -0.28543E-04 2418 0.105E-02 0.627E-02
RMM: 12 -0.166257890347E+04 0.14180E-03 -0.83552E-05 2232 0.587E-03 0.225E-02
RMM: 13 -0.166257889490E+04 0.85787E-05 -0.27128E-05 1611 0.285E-03
5054 T= 1430. E= -.14735883E+04 F= -.16625789E+04 E0= -.16625931E+04 EK= 0.53048E+02 SP= 0.14E+03 SK= 0.59E-01
Information: wavefunction orthogonal band 1209 0.8813
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166258108143E+04 -0.21780E-02 -0.14419E+00 2424 0.830E-01 0.527E-01
RMM: 2 -0.166262585841E+04 -0.44777E-01 -0.43014E-01 2941 0.331E-01 0.474E-01
RMM: 3 -0.166303291732E+04 -0.40706E+00 -0.73283E-02 2550 0.153E-01 0.357E+00
RMM: 4 -0.166269771464E+04 0.33520E+00 -0.33775E-02 2516 0.104E-01 0.983E-01
RMM: 5 -0.166262820378E+04 0.69511E-01 -0.10954E-02 2485 0.657E-02 0.297E-01
RMM: 6 -0.166266045363E+04 -0.32250E-01 -0.69578E-03 2595 0.416E-02 0.809E-01
RMM: 7 -0.166263154473E+04 0.28909E-01 -0.37792E-03 2502 0.315E-02 0.374E-01
RMM: 8 -0.166262694373E+04 0.46010E-02 -0.16345E-03 2476 0.251E-02 0.160E-01
RMM: 9 -0.166262804680E+04 -0.11031E-02 -0.12388E-03 2527 0.199E-02 0.206E-01
RMM: 10 -0.166262800200E+04 0.44803E-04 -0.11605E-03 2609 0.171E-02 0.181E-01
RMM: 11 -0.166262643342E+04 0.15686E-02 -0.47114E-04 2454 0.129E-02 0.742E-02
RMM: 12 -0.166262630332E+04 0.13010E-03 -0.11529E-04 2252 0.713E-03 0.299E-02
RMM: 13 -0.166262629773E+04 0.55854E-05 -0.39519E-05 1706 0.334E-03
5055 T= 1422. E= -.14735890E+04 F= -.16626263E+04 E0= -.16626474E+04 EK= 0.52741E+02 SP= 0.14E+03 SK= 0.41E-01
Information: wavefunction orthogonal band 1208 0.8758
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166288236101E+04 -0.25606E+00 -0.14263E+00 2429 0.819E-01 0.528E-01
RMM: 2 -0.166294325767E+04 -0.60897E-01 -0.42027E-01 2938 0.326E-01 0.718E-01
RMM: 3 -0.166309861985E+04 -0.15536E+00 -0.61022E-02 2617 0.138E-01 0.195E+00
RMM: 4 -0.166311739444E+04 -0.18775E-01 -0.31240E-02 2525 0.971E-02 0.184E+00
RMM: 5 -0.166294909974E+04 0.16829E+00 -0.12162E-02 2491 0.651E-02 0.963E-01
RMM: 6 -0.166293046456E+04 0.18635E-01 -0.73427E-03 2492 0.494E-02 0.308E-01
RMM: 7 -0.166293099789E+04 -0.53333E-03 -0.37719E-03 2537 0.334E-02 0.340E-01
RMM: 8 -0.166293097728E+04 0.20615E-04 -0.25626E-03 2543 0.264E-02 0.291E-01
RMM: 9 -0.166292788815E+04 0.30891E-02 -0.18354E-03 2567 0.219E-02 0.173E-01
RMM: 10 -0.166292678287E+04 0.11053E-02 -0.77863E-04 2479 0.174E-02 0.108E-01
RMM: 11 -0.166292651634E+04 0.26653E-03 -0.29474E-04 2410 0.117E-02 0.405E-02
RMM: 12 -0.166292650747E+04 0.88727E-05 -0.81053E-05 2213 0.576E-03
5056 T= 1422. E= -.14735994E+04 F= -.16629265E+04 E0= -.16629498E+04 EK= 0.52746E+02 SP= 0.14E+03 SK= 0.25E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166334019479E+04 -0.41368E+00 -0.15031E+00 2426 0.833E-01 0.558E-01
RMM: 2 -0.166343195015E+04 -0.91755E-01 -0.45842E-01 2938 0.334E-01 0.892E-01
RMM: 3 -0.166352203042E+04 -0.90080E-01 -0.63646E-02 2614 0.140E-01 0.168E+00
RMM: 4 -0.166357924910E+04 -0.57219E-01 -0.44529E-02 2535 0.108E-01 0.194E+00
RMM: 5 -0.166352902357E+04 0.50226E-01 -0.24178E-02 2512 0.833E-02 0.201E+00
RMM: 6 -0.166339154705E+04 0.13748E+00 -0.14757E-02 2506 0.699E-02 0.369E-01
RMM: 7 -0.166339269607E+04 -0.11490E-02 -0.55931E-03 2543 0.408E-02 0.310E-01
RMM: 8 -0.166339343265E+04 -0.73658E-03 -0.33177E-03 2516 0.292E-02 0.362E-01
RMM: 9 -0.166338819918E+04 0.52335E-02 -0.14703E-03 2470 0.235E-02 0.138E-01
RMM: 10 -0.166338823462E+04 -0.35443E-04 -0.85326E-04 2485 0.182E-02 0.117E-01
RMM: 11 -0.166338798296E+04 0.25166E-03 -0.34426E-04 2417 0.126E-02 0.581E-02
RMM: 12 -0.166338795280E+04 0.30163E-04 -0.11809E-04 2289 0.690E-03 0.376E-02
RMM: 13 -0.166338790849E+04 0.44312E-04 -0.40183E-05 1698 0.376E-03 0.168E-02
RMM: 14 -0.166338790332E+04 0.51685E-05 -0.12737E-05 1389 0.214E-03
5057 T= 1428. E= -.14735993E+04 F= -.16633879E+04 E0= -.16634093E+04 EK= 0.52990E+02 SP= 0.14E+03 SK= 0.14E-01
Information: wavefunction orthogonal band 1199 0.8995
Information: wavefunction orthogonal band 1206 0.8996
Information: wavefunction orthogonal band 1210 0.8553
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166389808952E+04 -0.51018E+00 -0.14810E+00 2423 0.837E-01 0.596E-01
RMM: 2 -0.166395924339E+04 -0.61154E-01 -0.44130E-01 2940 0.333E-01 0.629E-01
RMM: 3 -0.166422570754E+04 -0.26646E+00 -0.70053E-02 2560 0.146E-01 0.228E+00
RMM: 4 -0.166395143834E+04 0.27427E+00 -0.23736E-02 2448 0.962E-02 0.636E-01
RMM: 5 -0.166402554715E+04 -0.74109E-01 -0.13082E-02 2569 0.625E-02 0.165E+00
RMM: 6 -0.166395313618E+04 0.72411E-01 -0.57457E-03 2483 0.426E-02 0.435E-01
RMM: 7 -0.166394838487E+04 0.47513E-02 -0.37481E-03 2515 0.344E-02 0.330E-01
RMM: 8 -0.166394688541E+04 0.14995E-02 -0.20355E-03 2501 0.259E-02 0.246E-01
RMM: 9 -0.166394721639E+04 -0.33098E-03 -0.18148E-03 2585 0.218E-02 0.241E-01
RMM: 10 -0.166394510982E+04 0.21066E-02 -0.11502E-03 2562 0.182E-02 0.147E-01
RMM: 11 -0.166394432475E+04 0.78507E-03 -0.46877E-04 2476 0.130E-02 0.686E-02
RMM: 12 -0.166394417109E+04 0.15366E-03 -0.12162E-04 2273 0.738E-03 0.334E-02
RMM: 13 -0.166394414699E+04 0.24097E-04 -0.34972E-05 1664 0.350E-03 0.152E-02
RMM: 14 -0.166394414776E+04 -0.77249E-06 -0.11016E-05 1397 0.196E-03
5058 T= 1439. E= -.14736047E+04 F= -.16639441E+04 E0= -.16639600E+04 EK= 0.53385E+02 SP= 0.14E+03 SK= 0.67E-02
Information: wavefunction orthogonal band 1197 0.8999
Information: wavefunction orthogonal band 1207 0.8942
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166449368923E+04 -0.54954E+00 -0.13952E+00 2421 0.823E-01 0.567E-01
RMM: 2 -0.166453715008E+04 -0.43461E-01 -0.40343E-01 2939 0.322E-01 0.443E-01
RMM: 3 -0.166514172618E+04 -0.60458E+00 -0.74481E-02 2558 0.149E-01 0.401E+00
RMM: 4 -0.166464604500E+04 0.49568E+00 -0.33552E-02 2449 0.111E-01 0.169E+00
RMM: 5 -0.166454676630E+04 0.99279E-01 -0.12429E-02 2516 0.697E-02 0.468E-01
RMM: 6 -0.166454870095E+04 -0.19347E-02 -0.81714E-03 2610 0.443E-02 0.473E-01
RMM: 7 -0.166453821796E+04 0.10483E-01 -0.39307E-03 2484 0.351E-02 0.279E-01
RMM: 8 -0.166453672203E+04 0.14959E-02 -0.16371E-03 2466 0.243E-02 0.202E-01
RMM: 9 -0.166453756348E+04 -0.84145E-03 -0.12596E-03 2522 0.200E-02 0.215E-01
RMM: 10 -0.166453756399E+04 -0.50834E-06 -0.12257E-03 2593 0.177E-02 0.211E-01
RMM: 11 -0.166453564464E+04 0.19194E-02 -0.52170E-04 2482 0.141E-02 0.470E-02
RMM: 12 -0.166453562418E+04 0.20454E-04 -0.10562E-04 2265 0.675E-03 0.295E-02
RMM: 13 -0.166453560910E+04 0.15088E-04 -0.34975E-05 1673 0.338E-03 0.166E-02
RMM: 14 -0.166453560692E+04 0.21782E-05 -0.10902E-05 1393 0.195E-03
5059 T= 1452. E= -.14736182E+04 F= -.16645356E+04 E0= -.16645424E+04 EK= 0.53859E+02 SP= 0.14E+03 SK= 0.27E-02
Information: wavefunction orthogonal band 1203 0.8981
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166501167829E+04 -0.47607E+00 -0.13691E+00 2424 0.817E-01 0.551E-01
RMM: 2 -0.166508516047E+04 -0.73482E-01 -0.38866E-01 2914 0.320E-01 0.976E-01
RMM: 3 -0.166520090600E+04 -0.11575E+00 -0.54018E-02 2616 0.131E-01 0.221E+00
RMM: 4 -0.166524418385E+04 -0.43278E-01 -0.37682E-02 2531 0.102E-01 0.179E+00
RMM: 5 -0.166513768841E+04 0.10650E+00 -0.19109E-02 2484 0.769E-02 0.132E+00
RMM: 6 -0.166505328122E+04 0.84407E-01 -0.86340E-03 2482 0.545E-02 0.284E-01
RMM: 7 -0.166505617481E+04 -0.28936E-02 -0.49293E-03 2573 0.367E-02 0.319E-01
RMM: 8 -0.166505614438E+04 0.30423E-04 -0.26668E-03 2511 0.274E-02 0.329E-01
RMM: 9 -0.166505307267E+04 0.30717E-02 -0.15564E-03 2514 0.218E-02 0.186E-01
RMM: 10 -0.166505237529E+04 0.69738E-03 -0.90557E-04 2486 0.185E-02 0.139E-01
RMM: 11 -0.166505197154E+04 0.40375E-03 -0.36860E-04 2420 0.129E-02 0.566E-02
RMM: 12 -0.166505191171E+04 0.59826E-04 -0.85422E-05 2205 0.620E-03 0.271E-02
RMM: 13 -0.166505190375E+04 0.79687E-05 -0.35760E-05 1700 0.320E-03
5060 T= 1464. E= -.14736349E+04 F= -.16650519E+04 E0= -.16650480E+04 EK= 0.54297E+02 SP= 0.14E+03 SK= 0.79E-03
Information: wavefunction orthogonal band 1201 0.8776
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166528032726E+04 -0.22842E+00 -0.13766E+00 2422 0.819E-01 0.561E-01
RMM: 2 -0.166538826323E+04 -0.10794E+00 -0.38941E-01 2923 0.323E-01 0.145E+00
RMM: 3 -0.166541175851E+04 -0.23495E-01 -0.53239E-02 2620 0.131E-01 0.181E+00
RMM: 4 -0.166542156762E+04 -0.98091E-02 -0.35655E-02 2561 0.981E-02 0.126E+00
RMM: 5 -0.166542571759E+04 -0.41500E-02 -0.16266E-02 2489 0.700E-02 0.146E+00
RMM: 6 -0.166532269414E+04 0.10302E+00 -0.73611E-03 2482 0.492E-02 0.333E-01
RMM: 7 -0.166532709937E+04 -0.44052E-02 -0.48931E-03 2576 0.364E-02 0.352E-01
RMM: 8 -0.166532485102E+04 0.22483E-02 -0.31537E-03 2546 0.286E-02 0.371E-01
RMM: 9 -0.166532075132E+04 0.40997E-02 -0.16630E-03 2505 0.241E-02 0.153E-01
RMM: 10 -0.166532059886E+04 0.15245E-03 -0.75828E-04 2460 0.179E-02 0.979E-02
RMM: 11 -0.166532044462E+04 0.15424E-03 -0.28057E-04 2403 0.115E-02 0.506E-02
RMM: 12 -0.166532041480E+04 0.29815E-04 -0.88481E-05 2216 0.608E-03 0.335E-02
RMM: 13 -0.166532039400E+04 0.20799E-04 -0.34848E-05 1681 0.347E-03 0.219E-02
RMM: 14 -0.166532038329E+04 0.10717E-04 -0.11826E-05 1389 0.208E-03 0.121E-02
RMM: 15 -0.166532038108E+04 0.22081E-05 -0.55604E-06 1370 0.142E-03
5061 T= 1470. E= -.14736407E+04 F= -.16653204E+04 E0= -.16653071E+04 EK= 0.54530E+02 SP= 0.14E+03 SK= 0.97E-04
Information: wavefunction orthogonal band 1209 0.8794
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166519317130E+04 0.12721E+00 -0.14661E+00 2424 0.839E-01 0.565E-01
RMM: 2 -0.166527315062E+04 -0.79979E-01 -0.41721E-01 2927 0.332E-01 0.102E+00
RMM: 3 -0.166536634709E+04 -0.93196E-01 -0.56148E-02 2611 0.135E-01 0.202E+00
RMM: 4 -0.166575194294E+04 -0.38560E+00 -0.47508E-02 2523 0.114E-01 0.349E+00
RMM: 5 -0.166525823872E+04 0.49370E+00 -0.24382E-02 2489 0.923E-02 0.680E-01
RMM: 6 -0.166524297324E+04 0.15265E-01 -0.90903E-03 2526 0.579E-02 0.407E-01
RMM: 7 -0.166523978542E+04 0.31878E-02 -0.41980E-03 2494 0.372E-02 0.327E-01
RMM: 8 -0.166523721138E+04 0.25740E-02 -0.15863E-03 2449 0.251E-02 0.173E-01
RMM: 9 -0.166523960445E+04 -0.23931E-02 -0.15548E-03 2547 0.212E-02 0.262E-01
RMM: 10 -0.166523766110E+04 0.19433E-02 -0.12267E-03 2577 0.181E-02 0.183E-01
RMM: 11 -0.166523662387E+04 0.10372E-02 -0.43743E-04 2451 0.135E-02 0.737E-02
RMM: 12 -0.166523648312E+04 0.14076E-03 -0.10904E-04 2264 0.686E-03 0.277E-02
RMM: 13 -0.166523647015E+04 0.12963E-04 -0.39900E-05 1708 0.356E-03 0.185E-02